smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C=CC(C)(C)C(=O)Nc1c(CC=C(C)C)cc(CC=C(C)C)cc1C(=O)C[C@H]1NC(=O)[C@H](C)NC1=O ZINC000225420819 291519644 /nfs/dbraw/zinc/51/96/44/291519644.db2.gz BEZYWXRRXAWBJG-WMZHIEFXSA-N 0 0 493.648 4.431 40 30 biogenic,in-vitro JIEBRN N#Cc1c2c(sc1NC(=O)c1nn3cc(Br)cnc3c1Br)CCCC2 ZINC000001506558 194126214 /nfs/dbraw/zinc/12/62/14/194126214.db2.gz QAQGKOHAKLVMBW-UHFFFAOYSA-N 0 0 481.173 4.319 40 30 JIEBRN Cc1ccc(S(=O)(=O)OC[C@@H]2CCCC[C@H]2COS(=O)(=O)c2ccc(C)cc2)cc1 ZINC000001564017 194128148 /nfs/dbraw/zinc/12/81/48/194128148.db2.gz NURPVCDXVUVFBY-PMACEKPBSA-N 0 0 452.594 4.221 40 30 JIEBRN COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCCC1)[C@@H]2c1cccc(F)c1 ZINC000004763025 194396543 /nfs/dbraw/zinc/39/65/43/194396543.db2.gz UUZAIKJWCKNSEZ-ZFGLAFRWSA-N 0 0 455.526 4.315 40 30 JIEBRN COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OCc1ccccc1)[C@H]2c1ccccc1F ZINC000004767565 194398041 /nfs/dbraw/zinc/39/80/41/194398041.db2.gz KBIQBJRBQVMMRJ-YCASGBEESA-N 0 0 463.505 4.182 40 30 JIEBRN COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC(C)C)[C@H]2c1cccc(Br)c1 ZINC000004786757 194398795 /nfs/dbraw/zinc/39/87/95/194398795.db2.gz WNVXJFMQFHADDP-QHLBDZCJSA-N 0 0 476.367 4.014 40 30 JIEBRN COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCCCC1)[C@H]2c1ccc(O)c(OC)c1 ZINC000004786702 194398882 /nfs/dbraw/zinc/39/88/82/194398882.db2.gz JHOZIYWWANHHPC-PKAUSPCKSA-N 0 0 497.588 4.280 40 30 JIEBRN COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCCC1)[C@@H]2c1cc(OC)ccc1OC ZINC000004787196 194399062 /nfs/dbraw/zinc/39/90/62/194399062.db2.gz JVBYNLMAIJIRMF-CHVDNLQBSA-N 0 0 497.588 4.193 40 30 JIEBRN CCOc1cc(/C=c2\sc3nc4ccccc4n3c2=O)ccc1OCc1ccccc1C#N ZINC000058822072 195380397 /nfs/dbraw/zinc/38/03/97/195380397.db2.gz GYHAMUDFOXCVQV-OYKKKHCWSA-N 0 0 453.523 4.306 40 30 JIEBRN Cc1ccc(S(=O)(=O)Oc2ccccc2CN=Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1 ZINC000059399038 195398753 /nfs/dbraw/zinc/39/87/53/195398753.db2.gz OUUSXYANPRVDBJ-FYJGNVAPSA-N 0 0 456.436 4.025 40 30 JIEBRN Oc1ccc(Cc2ccccc2)cc1CN=Nc1nc(Nc2ccccc2)nc(N2CCOCC2)n1 ZINC000059417901 195399929 /nfs/dbraw/zinc/39/99/29/195399929.db2.gz QMIPEXKSSPEHLW-TURZUDJPSA-N 0 0 481.560 4.194 40 30 JIEBRN CCOC(=O)c1nn(-c2ccccc2)cc1[C@@H]1NC(=O)[C@H](C#N)C(=S)N1c1ccc(C(C)C)cc1 ZINC000096306036 130056137 /nfs/dbraw/zinc/05/61/37/130056137.db2.gz UWBZQSGNMANWRI-NZQKXSOJSA-N 0 0 487.585 4.275 40 30 JIEBRN CCOC(=O)c1nn(-c2ccccc2)cc1[C@H]1NC(=O)[C@@H](C#N)C(=S)N1c1cccc2ccccc21 ZINC000096306097 130056362 /nfs/dbraw/zinc/05/63/62/130056362.db2.gz ZHXIHJJBLLSWPD-YKSBVNFPSA-N 0 0 495.564 4.304 40 30 JIEBRN COc1ccc(CCNC(=O)[C@@H](C#N)c2nc3ccccc3nc2N2C[C@@H](C)C[C@H](C)C2)cc1 ZINC000102680398 130236441 /nfs/dbraw/zinc/23/64/41/130236441.db2.gz VGALIEDLPRKHCW-IPJJNNNSSA-N 0 0 457.578 4.087 40 30 JIEBRN CCOCCCN1C(=O)[C@@H](CC(=O)Nc2cccc([N+](=O)[O-])c2)S/C1=N\c1ccc(F)cc1F ZINC000102909171 130385253 /nfs/dbraw/zinc/38/52/53/130385253.db2.gz MKFXMHGUQPAPCQ-JEOADQEBSA-N 0 0 492.504 4.260 40 30 JIEBRN C/N=C1\S/C(=C/c2cc(C)n(-c3cccc(I)c3)c2C)C(=O)N1C ZINC000009261244 518572059 /nfs/dbraw/zinc/57/20/59/518572059.db2.gz HDJKTUNDWXVPJA-CKVMPVPTSA-N 0 0 451.333 4.231 40 30 JIEBRN C=C(CC[S@](=O)c1ccccc1)C[C@H](CC(=C)COC(C)=O)S(=O)(=O)c1ccccc1 ZINC000005553373 518648918 /nfs/dbraw/zinc/64/89/18/518648918.db2.gz CJWSZNPDFZTJON-AYWVHJORSA-N 0 0 460.617 4.483 40 30 JIEBRN C=CCN1C(=S)N(c2ccc(C(=O)OCC)cc2)C(=O)[C@@H]1CC(=O)Nc1ccc(Cl)cc1 ZINC000020168791 518853091 /nfs/dbraw/zinc/85/30/91/518853091.db2.gz ZZLJYPZILYBACS-IBGZPJMESA-N 0 0 471.966 4.034 40 30 JIEBRN C=CCn1c(COc2ccc(C)cc2)nnc1SCC(=O)Nc1ccc(NC(C)=O)cc1 ZINC000016789304 519185404 /nfs/dbraw/zinc/18/54/04/519185404.db2.gz BUWHAGPVPRNHAN-UHFFFAOYSA-N 0 0 451.552 4.041 40 30 JIEBRN C=CCn1c(SCC(=O)Nc2ccc3c(c2)C(=O)c2ccccc2C3=O)nnc1-c1cccnc1 ZINC000009695161 519221182 /nfs/dbraw/zinc/22/11/82/519221182.db2.gz CYERXSYSBZYWOR-UHFFFAOYSA-N 0 0 481.537 4.032 40 30 JIEBRN C=CCn1c(SCC(=O)Nc2ccccc2C(F)(F)F)nnc1-c1sc(N)nc1C ZINC000016755337 519223535 /nfs/dbraw/zinc/22/35/35/519223535.db2.gz OAKWGOOCGSNZAO-UHFFFAOYSA-N 0 0 454.503 4.228 40 30 JIEBRN C=CCn1c(SCC(=O)Nc2sc3c(c2C(=O)OCC)CCCC3)nnc1-c1ccncc1 ZINC000016683091 519228724 /nfs/dbraw/zinc/22/87/24/519228724.db2.gz YMXLKTAIEZEULJ-UHFFFAOYSA-N 0 0 483.619 4.374 40 30 JIEBRN CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccccc1OC(C)C ZINC000035898313 520254930 /nfs/dbraw/zinc/25/49/30/520254930.db2.gz WSZPUINTHXZVTO-OUPRXKBMSA-N 0 0 499.604 4.057 40 30 JIEBRN CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccccc1OCc1ccccc1 ZINC000035877249 520500080 /nfs/dbraw/zinc/50/00/80/520500080.db2.gz JDTMZLWJFOUYLM-WSNNEZGNSA-N 0 0 489.568 4.442 40 30 JIEBRN CCOC(=O)[C@H](Cc1ccc(/N=C/c2ccc(OC)cc2)cc1)N1C(=O)c2ccccc2C1=O ZINC000000825192 521254380 /nfs/dbraw/zinc/25/43/80/521254380.db2.gz XAOKWCQTNONPRP-QQNPRBCQSA-N 0 0 456.498 4.216 40 30 JIEBRN CCOC(=O)c1ccc(/N=C2\S[C@@H](C(=O)Nc3ccc(OCC)cc3)CC(=O)N2C2CC2)cc1 ZINC000015306377 521463074 /nfs/dbraw/zinc/46/30/74/521463074.db2.gz AOHNRVHGVIKLKR-VGTHCDORSA-N 0 0 481.574 4.385 40 30 JIEBRN COC(=O)c1ccc(NC(=O)[C@@H]2CC(=O)N(C)/C(=N\c3cccc(C(F)(F)F)c3)S2)cc1 ZINC000012500634 522113263 /nfs/dbraw/zinc/11/32/63/522113263.db2.gz NTZIYLUOAWIBOW-MNIOXQSLSA-N 0 0 465.453 4.082 40 30 JIEBRN Cc1cccc(CC(=O)N=C2S[C@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(Cl)cc2Cl)c1 ZINC000032505157 524336952 /nfs/dbraw/zinc/33/69/52/524336952.db2.gz YBKHSINFRSAXCP-PKBLUPHSSA-N 0 0 469.415 4.146 40 30 JIEBRN COc1ccc(NS(=O)(=O)c2ccc(N=NC(C)c3ccc(F)cc3)c([N+](=O)[O-])c2)cc1 ZINC000033557478 524691563 /nfs/dbraw/zinc/69/15/63/524691563.db2.gz CETDFCBLZJIGSA-UCQKPKSFSA-N 0 0 458.471 4.379 40 30 JIEBRN COc1ccc(NS(=O)(=O)c2cccc(C(=O)/N=C3\N=C4C=CC=CN4Cc4ccccc43)c2)cc1 ZINC000006250853 524695407 /nfs/dbraw/zinc/69/54/07/524695407.db2.gz DGDYAUJIIHHLKJ-WCTVFOPTSA-N 0 0 498.564 4.381 40 30 JIEBRN COc1ccc(Nc2nc(N=NCc3ccc(N(C)C)cc3)nc(NCc3ccco3)n2)cc1 ZINC000006135781 524720017 /nfs/dbraw/zinc/72/00/17/524720017.db2.gz UJNYUPFUCWJWCU-CVKSISIWSA-N 0 0 458.526 4.341 40 30 JIEBRN COc1ccc2c(c1OC)[C@@H](O)N1CCc3cc4c(cc3C1=C2C(=O)c1ccccc1)OCO4 ZINC000005707272 525614467 /nfs/dbraw/zinc/61/44/67/525614467.db2.gz IIBBNYYCXQJZHF-HHHXNRCGSA-N 0 0 457.482 4.046 40 30 JIEBRN N#C[C@]1(C(N)=O)[C@H]2C=Cc3ccccc3N2[C@H](C(=O)c2ccc(F)cc2)[C@@H]1c1ccc(F)cc1 ZINC000012377397 526514704 /nfs/dbraw/zinc/51/47/04/526514704.db2.gz BZBVXZLIDJHKLY-HKQJZWTQSA-N 0 0 455.464 4.211 40 30 JIEBRN N#Cc1ccc(/C=N/n2c(-c3ccc4c(c3)NC(=O)CO4)cs/c2=N\CCc2ccccc2)cc1 ZINC000003264846 526586316 /nfs/dbraw/zinc/58/63/16/526586316.db2.gz KGRHIRTZYGCEFP-HLGGILSMSA-N 0 0 479.565 4.445 40 30 JIEBRN N#Cc1nc(/C=C/c2ccccc2Cl)oc1N1CCN(C(=O)COc2ccc(F)cc2)CC1 ZINC000036628879 526785962 /nfs/dbraw/zinc/78/59/62/526785962.db2.gz HYTVCKFKGRLGLR-BJMVGYQFSA-N 0 0 466.900 4.237 40 30 JIEBRN N=C(NN=C(c1ccccc1)c1ccc(N)cc1)C(=N)NN=C(c1ccccc1)c1ccc(N)cc1 ZINC000017311104 526825785 /nfs/dbraw/zinc/82/57/85/526825785.db2.gz QQZAVCYXTNNANG-OEDDBACWSA-N 0 0 474.572 4.190 40 30 JIEBRN CCOC(=O)/C(=C/N1C(=O)/C(=C/c2cccc([N+](=O)[O-])c2)SC1=S)C(=O)c1ccccc1 ZINC000001637209 553981164 /nfs/dbraw/zinc/98/11/64/553981164.db2.gz WHMIEAOJINUPOU-SXYCWNMWSA-N 0 0 468.512 4.126 40 30 JIEBRN COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)Nc1ccccc1N[C@H]2c1cc2c(cc1Br)OCO2 ZINC000008846714 554745819 /nfs/dbraw/zinc/74/58/19/554745819.db2.gz OLAPMLVTMVPNMP-BJWLPLICSA-N 0 0 485.334 4.409 40 30 JIEBRN C=CCn1c(SCC(=O)Nc2cccc(I)c2)nnc1-c1ccccc1 ZINC000009447092 555220118 /nfs/dbraw/zinc/22/01/18/555220118.db2.gz YLWULRGCFAZEAR-UHFFFAOYSA-N 0 0 476.343 4.467 40 30 JIEBRN Nc1c(/C=N\c2c(C=O)ccc3c2C(=O)c2ccccc2C3=O)ccc2c1C(=O)c1ccccc1C2=O ZINC000013403016 555396369 /nfs/dbraw/zinc/39/63/69/555396369.db2.gz GXABFOACEKACRG-VKVKMMGJSA-N 0 0 484.467 4.383 40 30 JIEBRN C=CCN(C(=O)Cc1cccs1)[C@H](C(=O)NCc1ccc(OC)cc1)c1ccc(OC)cc1 ZINC000013505971 555469036 /nfs/dbraw/zinc/46/90/36/555469036.db2.gz XQNPYRMYTBDOAW-VWLOTQADSA-N 0 0 464.587 4.380 40 30 JIEBRN CCOC(=O)c1c2c(sc1NC(=O)CSc1nnc(NN=Cc3cccs3)[nH]1)CCCC2 ZINC000020168361 555678868 /nfs/dbraw/zinc/67/88/68/555678868.db2.gz HROBAHNNYYKCGC-UFFVCSGVSA-N 0 0 490.636 4.160 40 30 JIEBRN O=CC12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3cccc(Br)c3)C(=O)[C@@H]12 ZINC000014135048 555703053 /nfs/dbraw/zinc/70/30/53/555703053.db2.gz NJFVKMWDAQITBB-ZKKFKWFVSA-N 0 0 458.311 4.199 40 30 JIEBRN COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4cccc(OC)c4)[C@H]3c3cccnc3)c2c1 ZINC000015920313 556067825 /nfs/dbraw/zinc/06/78/25/556067825.db2.gz SJEVHERJIUUFOQ-RUZDIDTESA-N 0 0 483.524 4.401 40 30 JIEBRN COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4cccc(OC)c4)[C@@H]3c3ccccn3)c2c1 ZINC000015920316 556067863 /nfs/dbraw/zinc/06/78/63/556067863.db2.gz ZTEPORQGJLBFJU-VWLOTQADSA-N 0 0 483.524 4.401 40 30 JIEBRN COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4ccco4)[C@@H]3c3ccc(O)cc3)c2c1 ZINC000015920355 556068191 /nfs/dbraw/zinc/06/81/91/556068191.db2.gz KJASFXXGMASJJJ-QHCPKHFHSA-N 0 0 458.470 4.296 40 30 JIEBRN COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)Cc4ccccc4)[C@H]3c3cccnc3)c2c1 ZINC000015920386 556068355 /nfs/dbraw/zinc/06/83/55/556068355.db2.gz CBRSHHLZAGTVGX-AREMUKBSSA-N 0 0 467.525 4.321 40 30 JIEBRN COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3c[nH]c4ccc(OC)cc34)[C@H]2c2cccnc2)cc1 ZINC000015920456 556069139 /nfs/dbraw/zinc/06/91/39/556069139.db2.gz FPGAUYYAQLELLV-VWLOTQADSA-N 0 0 483.524 4.401 40 30 JIEBRN COc1ccc(N2C(=O)C(=NNc3ccccc3C)C(=O)N(c3ccc(C)cc3)C2=S)cc1 ZINC000016982136 556195108 /nfs/dbraw/zinc/19/51/08/556195108.db2.gz KFPPZCQLBYDTTA-HPNDGRJYSA-N 0 0 458.543 4.445 40 30 JIEBRN C=CCN1c2ccc(Br)cc2[C@](O)(CC(=O)c2ccc(Br)cc2)C1=O ZINC000017083396 556215096 /nfs/dbraw/zinc/21/50/96/556215096.db2.gz BRKOPGGZEMCIPB-LJQANCHMSA-N 0 0 465.141 4.205 40 30 JIEBRN C=CCNC(=O)c1ccccc1NC(=O)c1ccc(C)c(S(=O)(=O)Nc2cccc(C)c2)c1 ZINC000027390761 556277667 /nfs/dbraw/zinc/27/76/67/556277667.db2.gz DIDUYKDUACUJQC-UHFFFAOYSA-N 0 0 463.559 4.272 40 30 JIEBRN O=C1[C@H]2[C@@H](C(=O)N1/N=C/c1ccc(Cl)c([N+](=O)[O-])c1)C1c3ccccc3C2c2ccccc21 ZINC000018211255 556311284 /nfs/dbraw/zinc/31/12/84/556311284.db2.gz XOBBLJZIFRXVKK-NWAJEPAYSA-N 0 0 457.873 4.474 40 30 JIEBRN C=C[C@@]1(C)CCC2=C([C@H](OC(C)=O)C[C@@H]3[C@](C)(C(=O)OC)CC[C@H](OC(C)=O)[C@]23C)[C@H]1OC(C)=O ZINC000031157318 556392761 /nfs/dbraw/zinc/39/27/61/556392761.db2.gz HPLALXILNGTIHC-MURYSTIZSA-N 0 0 490.593 4.064 40 30 biogenic,in-vitro JIEBRN CC(=O)Nc1ccc(CN=Nc2nnc(N=NCc3ccc(NC(C)=O)cc3)c3ccccc32)cc1 ZINC000031670003 556401615 /nfs/dbraw/zinc/40/16/15/556401615.db2.gz BDMPCNLISIQQQY-XFPKHNAPSA-N 0 0 480.532 4.439 40 30 JIEBRN O=C(COc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Oc2ccccc2)cc1 ZINC000032634392 556455599 /nfs/dbraw/zinc/45/55/99/556455599.db2.gz SYAASBAMAMGYFE-LPIXQNDASA-N 0 0 494.594 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LZDUGLCYJACSLV-XGMHSBOJSA-N 0 0 487.581 4.406 40 30 JIEBRN O=S(=O)(/N=C1\C=CC=C\C1=N/S(=O)(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1 ZINC000102629292 569814705 /nfs/dbraw/zinc/81/47/05/569814705.db2.gz KXWSFSTWVWVMIL-KSTNYAOJSA-N 0 0 455.344 4.079 40 30 JIEBRN Brc1cccc(CSc2nnc3n(NC=C4C=Nc5ccccc54)cnn23)c1 ZINC000103616959 569836661 /nfs/dbraw/zinc/83/66/61/569836661.db2.gz CSLWDDNLYRLHJI-KHAGQWAKSA-N 0 0 452.341 4.314 40 30 JIEBRN CC(=CCC(C)N=Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])N=Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000104183182 569842489 /nfs/dbraw/zinc/84/24/89/569842489.db2.gz BVQMLBNJBLHBPC-LTJTYKDPSA-N 0 0 472.374 4.151 40 30 JIEBRN CCNC(=S)N/N=C/c1cc(I)c(OCc2ccc(C)cc2)c(OCC)c1 ZINC000107590464 569856643 /nfs/dbraw/zinc/85/66/43/569856643.db2.gz XFJXOTVGQNXUDS-FSJBWODESA-N 0 0 497.402 4.395 40 30 JIEBRN COC(=O)c1ccc(CN2C(=O)N/C(=C\c3ccc(OCc4ccccc4C#N)c(Cl)c3)C2=O)o1 ZINC000107786982 569857411 /nfs/dbraw/zinc/85/74/11/569857411.db2.gz MJIGRRSIPFRGBF-JAIQZWGSSA-N 0 0 491.887 4.263 40 30 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CCOc1cccc([C@H]2C(C(=O)O[C@H](C)CC)=C(C)NC3=C2C(=O)[C@H](C(=O)OC)[C@H](C)C3)c1 ZINC000033834310 569635963 /nfs/dbraw/zinc/63/59/63/569635963.db2.gz ONBYBEZCUFDFTA-JDNRESRGSA-N 0 0 455.551 4.040 40 30 JIEBRN 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(N(CC)CC)cc1 ZINC000034880943 569668815 /nfs/dbraw/zinc/66/88/15/569668815.db2.gz GBFVLHNWHKULQW-JLZXMEHYSA-N 0 0 482.621 4.488 40 30 JIEBRN C=CCn1c(CCNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1c(C)cc(C)cc1C ZINC000035105364 569675031 /nfs/dbraw/zinc/67/50/31/569675031.db2.gz KAYNAJDPWOWDFK-UHFFFAOYSA-N 0 0 481.597 4.232 40 30 JIEBRN C=CCn1c(SCC(=O)Nc2ccc(C)c([N+](=O)[O-])c2)nnc1[C@@H](C)NC(=O)c1ccccc1F ZINC000035144413 569675715 /nfs/dbraw/zinc/67/57/15/569675715.db2.gz GLYVBJIEFNIPMR-OAHLLOKOSA-N 0 0 498.540 4.042 40 30 JIEBRN COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4ccc([N+](=O)[O-])cc4)[C@@H]3c3ccco3)c2c1 ZINC000035165375 569677060 /nfs/dbraw/zinc/67/70/60/569677060.db2.gz UUHJZENMKJMAPM-QHCPKHFHSA-N 0 0 487.468 4.499 40 30 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C=CCn1c(CCNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1ccc2ccccc2c1 ZINC000108975768 569860047 /nfs/dbraw/zinc/86/00/47/569860047.db2.gz SXAKTIXJNFBZSW-UHFFFAOYSA-N 0 0 489.576 4.460 40 30 JIEBRN C#CCOC(=O)c1cc(I)c(OCc2ccccc2F)c(OCC)c1 ZINC000216834614 569879649 /nfs/dbraw/zinc/87/96/49/569879649.db2.gz GKODSGDUYUXATM-UHFFFAOYSA-N 0 0 454.235 4.198 40 30 JIEBRN COc1ccc(/C=C2/Oc3c(ccc4c3[C@H](c3cc(OC)c(O)c(OC)c3)CC(=O)O4)C2=O)cc1 ZINC000217772412 569881516 /nfs/dbraw/zinc/88/15/16/569881516.db2.gz CCVRRGXHUUVLJF-UJPSCDQMSA-N 0 0 474.465 4.475 40 30 JIEBRN C=CCSc1nnc(NC(=O)c2ccc(N(Cc3ccccc3C)S(C)(=O)=O)cc2)s1 ZINC000222539688 569885353 /nfs/dbraw/zinc/88/53/53/569885353.db2.gz ASQCUXRKDRCOQH-UHFFFAOYSA-N 0 0 474.633 4.343 40 30 JIEBRN N#CC1(c2ccc(NC(=O)[C@H]3CCCN(S(=O)(=O)c4ccc5ccccc5c4)C3)cc2)CC1 ZINC000222554688 569885760 /nfs/dbraw/zinc/88/57/60/569885760.db2.gz RAQJHKIUXAJCBG-NRFANRHFSA-N 0 0 459.571 4.434 40 30 JIEBRN C=CCSc1nnc(NC(=O)CN(c2ccc(F)c(Cl)c2)S(=O)(=O)c2ccccc2)s1 ZINC000222559713 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C=CCN1C(=S)N(c2ccc(OCC)cc2)C(=O)[C@H]1CC(=O)Nc1ccc(OCCC)cc1 ZINC000020595613 518852806 /nfs/dbraw/zinc/85/28/06/518852806.db2.gz IYTJBFCLMLCERT-JOCHJYFZSA-N 0 0 467.591 4.391 40 30 JIEBRN C=CCOc1cccc(NC(=O)C2CCN(S(=O)(=O)Cc3ccc(Br)cc3)CC2)c1 ZINC000044902538 519052944 /nfs/dbraw/zinc/05/29/44/519052944.db2.gz NKVYFNUNVHGDCE-UHFFFAOYSA-N 0 0 493.423 4.194 40 30 JIEBRN C=C[C@@]1(C)CCC2=C([C@H](OC(C)=O)C[C@H]3[C@](C)(C(=O)OC)CC[C@H](OC(C)=O)[C@]23C)[C@H]1OC(C)=O ZINC000008382397 519299533 /nfs/dbraw/zinc/29/95/33/519299533.db2.gz HPLALXILNGTIHC-RRWJHGDBSA-N 0 0 490.593 4.064 40 30 biogenic,in-vitro JIEBRN CC(C=Cc1ccc(N(C)C)cc1)=NNC1=NC(=O)C[C@H](C(=O)Nc2ccc(Cl)cc2)S1 ZINC000015974245 519347388 /nfs/dbraw/zinc/34/73/88/519347388.db2.gz OMJDLVFBFYYCEA-TZGGXPEESA-N 0 0 469.998 4.412 40 30 JIEBRN CCOC(=O)C(N=Nc1cccc(Cl)c1)C1=NC(=O)C(=NNc2cccc(Cl)c2)S1 ZINC000016682070 520395896 /nfs/dbraw/zinc/39/58/96/520395896.db2.gz UVRHDQKKFRGANF-KCBAMCFZSA-N 0 0 464.334 4.422 40 30 JIEBRN CCCCNC(=S)N(C)/N=C/c1cn(-c2ccccc2)nc1-c1ccc(OC)c(OC)c1 ZINC000003250689 520688710 /nfs/dbraw/zinc/68/87/10/520688710.db2.gz HTKQRVCWMBMMRJ-WGOQTCKBSA-N 0 0 451.596 4.497 40 30 JIEBRN CCOc1cc([C@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@H](C)C3)ccc1O ZINC000004789025 520781632 /nfs/dbraw/zinc/78/16/32/520781632.db2.gz XVPRMBMIFSKYIR-LIAVLPADSA-N 0 0 497.588 4.280 40 30 JIEBRN CC1=C(C(=O)Nc2ccccn2)[C@@H](c2ccc3c(c2)OCO3)C2=C(C[C@H](c3ccco3)CC2=O)N1 ZINC000020058958 520812558 /nfs/dbraw/zinc/81/25/58/520812558.db2.gz LMICTRKQIUOENK-SSOJOUAXSA-N 0 0 469.497 4.404 40 30 JIEBRN CCOC(=O)c1sc(NC(=O)CSc2nnc3c(C)cc4ccccc4n23)c(C#N)c1C ZINC000006089438 521612507 /nfs/dbraw/zinc/61/25/07/521612507.db2.gz SIHSUEASMSSWGG-UHFFFAOYSA-N 0 0 465.560 4.340 40 30 JIEBRN CC[C@@H](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 ZINC000032506546 521898300 /nfs/dbraw/zinc/89/83/00/521898300.db2.gz RQWPNRQNMWCVCA-XLIJVKMNSA-N 0 0 488.475 4.372 40 30 JIEBRN COc1cc(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)[C@@H]2C=C[C@H]3CC2)ccc1OCc1ccc(Cl)cc1 ZINC000016214610 521985006 /nfs/dbraw/zinc/98/50/06/521985006.db2.gz XOYMYKYLIUQSAX-BWKGGSEQSA-N 0 0 450.922 4.459 40 30 JIEBRN COC(=O)c1ccc(NC(=O)[C@H]2CC(=O)N(C)/C(=N\c3cccc(C(F)(F)F)c3)S2)cc1 ZINC000012500638 522114755 /nfs/dbraw/zinc/11/47/55/522114755.db2.gz NTZIYLUOAWIBOW-HBAVYMRRSA-N 0 0 465.453 4.082 40 30 JIEBRN COc1ccc(CN/N=C/c2ccc(OCc3ccc([N+](=O)[O-])cc3)c(OC)c2)cc1OC ZINC000020195785 524018023 /nfs/dbraw/zinc/01/80/23/524018023.db2.gz ASVYNNDDRVTRIA-CVKSISIWSA-N 0 0 451.479 4.323 40 30 JIEBRN CCc1ccc([C@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@@H](c2cccs2)C3)cc1 ZINC000012413264 524052143 /nfs/dbraw/zinc/05/21/43/524052143.db2.gz LCQALXLHCDONOG-WTNAPCKOSA-N 0 0 465.571 4.244 40 30 JIEBRN Cc1cccc(CC(=O)N=C2S[C@H]3CS(=O)(=O)C[C@H]3N2c2cccc(Cl)c2Cl)c1 ZINC000032506588 524336857 /nfs/dbraw/zinc/33/68/57/524336857.db2.gz IYOLKACRGCGFMX-WEILNZSZSA-N 0 0 469.415 4.146 40 30 JIEBRN Cc1ccccc1C=NNc1nnc(SCC(=O)Nc2ccc(OC(F)(F)F)cc2)[nH]1 ZINC000020418378 525040928 /nfs/dbraw/zinc/04/09/28/525040928.db2.gz ABBNLQZTQCFPAH-AUEPDCJTSA-N 0 0 450.446 4.189 40 30 JIEBRN Cc1ccccc1NC(=O)/C(C#N)=c1/s/c(=C/C=C/c2ccccc2)c(=O)n1-c1ccccc1 ZINC000016779032 525226912 /nfs/dbraw/zinc/22/69/12/525226912.db2.gz VLXXQGODZBPNGR-RMGXHZCESA-N 0 0 463.562 4.014 40 30 JIEBRN C[C@H](C(=O)NCc1cccs1)[C@@H]1CC[C@@]2(C)CC[C@H](NC(=O)c3ccc(C#N)cc3)[C@@H](C)[C@@H]2[C@H]1O ZINC000020466492 526088956 /nfs/dbraw/zinc/08/89/56/526088956.db2.gz UDAIMKMHXYHGJA-TWQXSTCQSA-N 0 0 493.673 4.494 40 30 biogenic,in-vitro JIEBRN N#C[C@]1(C(N)=O)[C@H]2C=Cc3cc(F)ccc3N2[C@@H](C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccncc1 ZINC000012428980 526514867 /nfs/dbraw/zinc/51/48/67/526514867.db2.gz HGRMLWFJJBKCES-VUMQFKOGSA-N 0 0 472.907 4.120 40 30 JIEBRN N#Cc1c2c(sc1NC(=O)CSc1nnc(NN=Cc3ccc(Cl)cc3)[nH]1)CCCC2 ZINC000020457358 526532476 /nfs/dbraw/zinc/53/24/76/526532476.db2.gz JVKNHVVFEBCPHO-AUEPDCJTSA-N 0 0 471.999 4.447 40 30 JIEBRN Cn1c2ccccc2c2nnc(N=NCc3cc(Br)c(Br)o3)nc21 ZINC000015016421 527110631 /nfs/dbraw/zinc/11/06/31/527110631.db2.gz DOPGXLLODJGAGT-CNHKJKLMSA-N 0 0 450.094 4.081 40 30 JIEBRN C=CCn1c(SCC(=O)Nc2ccc(NC(=O)c3ccco3)c(OC)c2)nnc1-c1ccncc1 ZINC000001225115 553936049 /nfs/dbraw/zinc/93/60/49/553936049.db2.gz MDHFWLWEHQUKDE-UHFFFAOYSA-N 0 0 490.545 4.111 40 30 JIEBRN COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccccc3)[C@@H]2c2ccccc2[N+](=O)[O-])cc1 ZINC000006239714 554520947 /nfs/dbraw/zinc/52/09/47/554520947.db2.gz CBBHXZUZMVRQMP-HSZRJFAPSA-N 0 0 458.470 4.424 40 30 JIEBRN COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccc(C)o1 ZINC000006407836 554534208 /nfs/dbraw/zinc/53/42/08/554534208.db2.gz ODRADZQJCFAUHA-DWXRJYCRSA-N 0 0 481.545 4.156 40 30 JIEBRN O=[N+]([O-])c1ccccc1-c1ccc(C=NN=c2nc(Nc3ccccc3)[nH]c(N3CCOCC3)n2)o1 ZINC000006473870 554543682 /nfs/dbraw/zinc/54/36/82/554543682.db2.gz PURPMGIJFREPSA-PCLIKHOPSA-N 0 0 486.492 4.066 40 30 JIEBRN COc1ccc(/C=N/n2cnc3sc(Sc4ccccc4[N+](=O)[O-])cc3c2=O)cc1OC ZINC000009086757 554888985 /nfs/dbraw/zinc/88/89/85/554888985.db2.gz KNRZNCNAQHFTFB-FOKLQQMPSA-N 0 0 468.516 4.417 40 30 JIEBRN C=CCN(C(=O)CCC(=O)Nc1cc(C)on1)[C@@H](C(=O)NC1CCCC1)c1ccc(CC)cc1 ZINC000013505765 555468204 /nfs/dbraw/zinc/46/82/04/555468204.db2.gz NRTOKSYONOBRJD-RUZDIDTESA-N 0 0 466.582 4.079 40 30 JIEBRN C#CCOc1c(I)cc(/C=N/NCc2ccc(Cl)cc2)cc1OCC ZINC000010119133 555629574 /nfs/dbraw/zinc/62/95/74/555629574.db2.gz HJVQAUNAEIKYSR-YDZHTSKRSA-N 0 0 468.722 4.479 40 30 JIEBRN C=CCn1c(COc2ccc(OC)cc2)nnc1SCC(=O)Nc1nc2ccccc2s1 ZINC000013845687 555634055 /nfs/dbraw/zinc/63/40/55/555634055.db2.gz JFCILFQQVXMYDY-UHFFFAOYSA-N 0 0 467.576 4.392 40 30 JIEBRN COc1ccc(CN/N=C/c2cc(Br)c(OC)c(Br)c2)cc1OC ZINC000020196710 555696086 /nfs/dbraw/zinc/69/60/86/555696086.db2.gz KSJBQZQUHLOSCQ-UFFVCSGVSA-N 0 0 458.150 4.361 40 30 JIEBRN COc1c(Br)cc(Br)cc1C(=O)NC(=S)Nc1ccccc1C#N ZINC000014269528 555759466 /nfs/dbraw/zinc/75/94/66/555759466.db2.gz ZJVMALJJCLASCS-UHFFFAOYSA-N 0 0 469.158 4.219 40 30 JIEBRN COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4ccccc4)[C@@H]3c3ccccn3)c2c1 ZINC000015920431 556068899 /nfs/dbraw/zinc/06/88/99/556068899.db2.gz UHLGKESLVFRSNV-DEOSSOPVSA-N 0 0 453.498 4.393 40 30 JIEBRN COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3c[nH]c4ccc(OC)cc34)[C@@H]2c2cccnc2)cc1 ZINC000015920455 556069165 /nfs/dbraw/zinc/06/91/65/556069165.db2.gz FPGAUYYAQLELLV-RUZDIDTESA-N 0 0 483.524 4.401 40 30 JIEBRN CCN(CC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1N=NCc1ccc(OCCC(C)C)cc1 ZINC000012573400 556074111 /nfs/dbraw/zinc/07/41/11/556074111.db2.gz LQDUJUCEYNIFKU-XQNSMLJCSA-N 0 0 462.572 4.496 40 30 JIEBRN CCOc1ccc(NC(=S)N/N=C/c2sc(N3CCOCC3)nc2-c2ccccc2)cc1 ZINC000012581611 556079421 /nfs/dbraw/zinc/07/94/21/556079421.db2.gz IFNGEJOQGMRWGA-LFVJCYFKSA-N 0 0 467.620 4.366 40 30 JIEBRN 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(Cl)c([N+](=O)[O-])c1 ZINC000019727585 556362602 /nfs/dbraw/zinc/36/26/02/556362602.db2.gz ZYVYFMISIQIXLC-AROABOAQSA-N 0 0 490.940 4.203 40 30 JIEBRN Cc1ccc(CC(=O)N=C2S[C@@H]3CS(=O)(=O)C[C@H]3N2c2ccc(Cl)c(Cl)c2)cc1 ZINC000032507379 556441217 /nfs/dbraw/zinc/44/12/17/556441217.db2.gz UBUMAKSJZNDDIU-DZNXQGIDSA-N 0 0 469.415 4.146 40 30 JIEBRN O=C(CCc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1c(Cl)cccc1Cl ZINC000032634336 556455262 /nfs/dbraw/zinc/45/52/62/556455262.db2.gz DMJMZKFQMKXWCY-PZZZIOLDSA-N 0 0 469.415 4.228 40 30 JIEBRN Fc1ccc(COc2cccc(CN=Nc3nc(N4CCCC4)nc(N4CCCC4)n3)c2)cc1 ZINC000059418276 569603211 /nfs/dbraw/zinc/60/32/11/569603211.db2.gz IBYHUBDSRXANPC-WPWMEQJKSA-N 0 0 461.545 4.236 40 30 JIEBRN C=CCn1c(SCC(=O)Nc2cccc(C)c2C)nnc1[C@H](C)NC(=O)Cc1ccc(OC)cc1 ZINC000033658362 569629862 /nfs/dbraw/zinc/62/98/62/569629862.db2.gz MDBHUSDIFFVFSQ-IBGZPJMESA-N 0 0 493.633 4.240 40 30 JIEBRN C=CCn1c(SCC(=O)Nc2ccc(CC)cc2)nnc1[C@H](C)NC(=O)c1ccccc1F ZINC000035088616 569674778 /nfs/dbraw/zinc/67/47/78/569674778.db2.gz FPJBIUGQGHAWEW-INIZCTEOSA-N 0 0 467.570 4.387 40 30 JIEBRN CCOC(=O)c1sc(NC(=O)CSc2nc3c(c(C(F)(F)F)n2)CCC3)c(C#N)c1C ZINC000035202205 569678244 /nfs/dbraw/zinc/67/82/44/569678244.db2.gz XOXAXEOBSKHCCJ-UHFFFAOYSA-N 0 0 470.498 4.133 40 30 JIEBRN C=CCn1c(CCCCCN2C(=O)c3cccc4cccc(c43)C2=O)nnc1SCC(=O)OCC ZINC000036644170 569779619 /nfs/dbraw/zinc/77/96/19/569779619.db2.gz SMYMDPPHNONLSX-UHFFFAOYSA-N 0 0 492.601 4.282 40 30 JIEBRN CC[C@@H](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 ZINC000036638698 569779658 /nfs/dbraw/zinc/77/96/58/569779658.db2.gz RQWPNRQNMWCVCA-MGNSEFPFSA-N 0 0 488.475 4.372 40 30 JIEBRN CCCCOc1cccc(N2C(=NC(=O)Cc3ccc(C)cc3)S[C@H]3CS(=O)(=O)C[C@H]32)c1 ZINC000101310520 569791435 /nfs/dbraw/zinc/79/14/35/569791435.db2.gz JZQSCMFUBCVXFG-WGAFTOFOSA-N 0 0 472.632 4.018 40 30 JIEBRN CCCCOc1cccc(N2C(=NC(=O)Cc3cccc(C)c3)S[C@H]3CS(=O)(=O)C[C@H]32)c1 ZINC000101310516 569791465 /nfs/dbraw/zinc/79/14/65/569791465.db2.gz OQOPMECULCNCCW-WGAFTOFOSA-N 0 0 472.632 4.018 40 30 JIEBRN CCCCOc1cccc(N2C(=NC(=O)Cc3ccccc3Cl)S[C@H]3CS(=O)(=O)C[C@@H]32)c1 ZINC000101310477 569791522 /nfs/dbraw/zinc/79/15/22/569791522.db2.gz YBCNEJUOOKCDIR-ZILRHYJXSA-N 0 0 493.050 4.363 40 30 JIEBRN CCCCOc1cccc(N2/C(=N\C(=O)CCc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1 ZINC000101310501 569791524 /nfs/dbraw/zinc/79/15/24/569791524.db2.gz OARLDOCOHXWXBQ-ORQAUUSJSA-N 0 0 472.632 4.100 40 30 JIEBRN CCCCOc1cccc(N2/C(=N\C(=O)CCc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@H]32)c1 ZINC000101310500 569791526 /nfs/dbraw/zinc/79/15/26/569791526.db2.gz OARLDOCOHXWXBQ-LYZDYTFKSA-N 0 0 472.632 4.100 40 30 JIEBRN C=CCn1c(SCC(=O)Nc2ccccc2C#N)nnc1-c1cc(Br)ccc1O ZINC000038172625 569800067 /nfs/dbraw/zinc/80/00/67/569800067.db2.gz QJXXCFRMNJQDHR-UHFFFAOYSA-N 0 0 470.352 4.202 40 30 JIEBRN CCN(CC)S(=O)(=O)c1ccc(N2Cc3ccccc3/C2=N\C(=O)COc2cccc(C)c2)cc1 ZINC000102957859 569829943 /nfs/dbraw/zinc/82/99/43/569829943.db2.gz OSKPECIHVVGNLO-BYYHNAKLSA-N 0 0 491.613 4.398 40 30 JIEBRN CCN1c2ccccc2C(=NNc2ccc(S(=O)(=O)Nc3ccc(C)cc3C)cc2[N+](=O)[O-])C1=O ZINC000102981988 569830414 /nfs/dbraw/zinc/83/04/14/569830414.db2.gz PXZBYTMDBYMPLT-WNAAXNPUSA-N 0 0 493.545 4.195 40 30 JIEBRN C=CCc1ccccc1OCCOc1c(OC)cc(/C=C2\C(=N)N3OC(C)=CC3=NC2=O)cc1OC ZINC000041082448 569836216 /nfs/dbraw/zinc/83/62/16/569836216.db2.gz AOENOYSZTPRBJF-VZGCRCKKSA-N 0 0 489.528 4.340 40 30 JIEBRN COc1ccc(C)cc1N(CC(=O)Nc1ccc(CC#N)cc1)S(=O)(=O)c1ccc(C)cc1 ZINC000044802781 569839226 /nfs/dbraw/zinc/83/92/26/569839226.db2.gz CXGGSIZIRGRUBF-UHFFFAOYSA-N 0 0 463.559 4.212 40 30 JIEBRN CC(CCC(C)N=Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])N=Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000104183146 569842487 /nfs/dbraw/zinc/84/24/87/569842487.db2.gz IMOFTFATXDBNJA-YZLQMOBTSA-N 0 0 474.390 4.375 40 30 JIEBRN CC(=O)c1ccc(NC(=O)C(=O)C(=C(O)C=Cc2ccccc2)[C@H]2OC(=O)c3ccccc32)cc1 ZINC000104293777 569844805 /nfs/dbraw/zinc/84/48/05/569844805.db2.gz QCORVSOHHMRPAJ-BBTLHSFUSA-N 0 0 467.477 4.207 40 30 JIEBRN 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570054315 /nfs/dbraw/zinc/05/43/15/570054315.db2.gz LNVJNUHFFJHEFH-BBNBJWFKSA-N 0 0 464.328 4.402 40 30 JIEBRN Cn1c2ccc(/C=N/c3sc4c(c3C(=O)NCc3ccccc3)CCCC4)cc2n(C)c1=O ZINC000408862119 570057455 /nfs/dbraw/zinc/05/74/55/570057455.db2.gz FNCHFALQSJZURP-LQKURTRISA-N 0 0 458.587 4.498 40 30 JIEBRN COc1cc(CN=Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])ccc1OC(=O)c1ccc(C)cc1 ZINC000408889613 570065450 /nfs/dbraw/zinc/06/54/50/570065450.db2.gz HTKLXDOGGQXDBW-YDZHTSKRSA-N 0 0 450.407 4.485 40 30 JIEBRN COc1ccc(N=C2NC(=O)/C(=C\c3ccc(OS(=O)(=O)c4ccccc4)c(OC)c3)S2)cc1 ZINC000408892384 570066020 /nfs/dbraw/zinc/06/60/20/570066020.db2.gz AWXZSSKVPWPOFC-JCMHNJIXSA-N 0 0 496.566 4.363 40 30 JIEBRN C=CCc1cc(C=C2C(=O)NC(=S)N(CC=C)C2=O)cc(OCC)c1OCc1ccc(F)cc1 ZINC000408902762 570069602 /nfs/dbraw/zinc/06/96/02/570069602.db2.gz RCVVTEXOTBYCGM-KGENOOAVSA-N 0 0 480.561 4.345 40 30 JIEBRN CCOc1cc(/C=C2/S/C(=N\c3ccc(C(=O)OC)cc3)N(CC)C2=O)ccc1OCC#N ZINC000408907873 570071425 /nfs/dbraw/zinc/07/14/25/570071425.db2.gz PRZNTWFNGNFNRH-BYCOAOMCSA-N 0 0 465.531 4.398 40 30 JIEBRN C#CCN1C(=O)S/C(=C/c2cc(Cl)c(OCC(=O)Nc3ccccc3)c(OCC)c2)C1=O ZINC000408918087 570076030 /nfs/dbraw/zinc/07/60/30/570076030.db2.gz FXENVPUUMSWVNW-CPNJWEJPSA-N 0 0 470.934 4.426 40 30 JIEBRN Cc1cc([N+](=O)[O-])c(N2C(=O)[C@@H]3[C@@H](C2=O)C2(C=O)c4ccccc4C3(C)c3ccccc32)cc1C ZINC000408917850 570076037 /nfs/dbraw/zinc/07/60/37/570076037.db2.gz BYMJJXJGPGIHAH-OJKWPBSESA-N 0 0 466.493 4.135 40 30 JIEBRN CN1C(=O)/C(=C/c2cc(Br)ccc2O)S/C1=N/c1ccc(N2CCOCC2)cc1 ZINC000408928479 570079162 /nfs/dbraw/zinc/07/91/62/570079162.db2.gz BXIDDRGLBZEVOU-XMFNYGHISA-N 0 0 474.380 4.225 40 30 JIEBRN CCOC(=O)COc1cc(Br)c(/C=N/c2ccc(N3CCOCC3)cc2)cc1OCC ZINC000408931238 570079998 /nfs/dbraw/zinc/07/99/98/570079998.db2.gz IUJVBEZLFPKFGV-MFKUBSTISA-N 0 0 491.382 4.377 40 30 JIEBRN CN(C)c1ccc(N=C2S/C(=C\c3ccc(O)c(I)c3)C(=O)N2C)cc1 ZINC000408963368 570086724 /nfs/dbraw/zinc/08/67/24/570086724.db2.gz NPKOIHIRFOVOKB-RZZJTRJGSA-N 0 0 479.343 4.297 40 30 JIEBRN 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/nfs/dbraw/zinc/43/44/03/525434403.db2.gz HYTVOGWAHDOHAJ-VEAWFHDZSA-N 0 0 493.563 4.258 40 30 JIEBRN COc1ccc([C@H]2[C@H](C(=O)c3ccc(C)cc3)N3c4ccccc4C=C[C@@H]3[C@]2(C#N)C(N)=O)cc1OC ZINC000012447568 525435808 /nfs/dbraw/zinc/43/58/08/525435808.db2.gz HYTVOGWAHDOHAJ-BXAWWBQVSA-N 0 0 493.563 4.258 40 30 JIEBRN C[C@H](C(=O)N1CCCCC1)[C@@H]1CC[C@@]2(C)CC[C@H](NC(=O)c3ccc(C#N)cc3)[C@@H](C)[C@@H]2[C@H]1O ZINC000020466479 525963426 /nfs/dbraw/zinc/96/34/26/525963426.db2.gz PXRZXVQAEUXJHG-CCDHNYAISA-N 0 0 465.638 4.129 40 30 biogenic,in-vitro JIEBRN Oc1ccc(C23CC4CC(CC(C4)C2)C3)cc1CN=Nc1ncc(F)c(N2CCOCC2)n1 ZINC000009234331 526343108 /nfs/dbraw/zinc/34/31/08/526343108.db2.gz GRUGDMATACQJNT-MUXKCCDJSA-N 0 0 451.546 4.072 40 30 JIEBRN O=C(OCc1ccccc1)[C@H](CCc1ccccc1)OS(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000044136041 526426982 /nfs/dbraw/zinc/42/69/82/526426982.db2.gz LZGKDPMCUWAKPE-QFIPXVFZSA-N 0 0 455.488 4.045 40 30 in-vitro JIEBRN O=C(CCc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cc(Cl)ccc1Cl 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ZINC000032508127 556442892 /nfs/dbraw/zinc/44/28/92/556442892.db2.gz FAWDXHUWIPHILA-ZLRXHDJFSA-N 0 0 492.622 4.110 40 30 JIEBRN C=CCn1c(SCC(=O)Nc2ccc3c(c2)OCCCO3)nnc1[C@H](C)Oc1ccccc1 ZINC000032604318 556450431 /nfs/dbraw/zinc/45/04/31/556450431.db2.gz JFBXMHAJIRZCLR-KRWDZBQOSA-N 0 0 466.563 4.496 40 30 JIEBRN O=C(Cc1ccc(Cl)cc1)N=C1S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cc(Cl)ccc1Cl ZINC000032639249 556457985 /nfs/dbraw/zinc/45/79/85/556457985.db2.gz UZICHHYKPAAOGB-XWFMMPOZSA-N 0 0 489.833 4.491 40 30 JIEBRN Fc1ccc(COc2ccc(CN=Nc3nc(N4CCCC4)nc(N4CCCC4)n3)cc2)cc1 ZINC000059418278 569603184 /nfs/dbraw/zinc/60/31/84/569603184.db2.gz WSTGXQFCBXECSK-WPWMEQJKSA-N 0 0 461.545 4.236 40 30 JIEBRN O=C(CSc1nc2ccc(/N=C/c3cccc([N+](=O)[O-])c3)cc2s1)NC[C@@H]1CCCO1 ZINC000059474845 569604679 /nfs/dbraw/zinc/60/46/79/569604679.db2.gz RYRFUMGQIHTMCT-CBVHTYNASA-N 0 0 456.549 4.342 40 30 JIEBRN Cn1c(=O)c2ccccc2nc1Sc1ccc(C=NNc2ccc([N+](=O)[O-])cc2)cc1[N+](=O)[O-] ZINC000059488558 569605473 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JIEBRN C=CCn1c(CNC(=O)/C=C/c2ccccc2Cl)nnc1SCC(=O)Nc1ccccc1OC ZINC000107600096 569856669 /nfs/dbraw/zinc/85/66/69/569856669.db2.gz JEZYDPKFGGZVPZ-OUKQBFOZSA-N 0 0 498.008 4.187 40 30 JIEBRN C=CCn1c(SCC(=O)Nc2ccc(OCC)cc2)nnc1[C@@H](C)NC(=O)c1ccc(OC)cc1 ZINC000107980307 569858159 /nfs/dbraw/zinc/85/81/59/569858159.db2.gz BUZGBMCRBKFAQJ-QGZVFWFLSA-N 0 0 495.605 4.093 40 30 JIEBRN C=CCn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2C)nnc1[C@@H](C)NC(=O)c1ccccc1F ZINC000108231465 569859157 /nfs/dbraw/zinc/85/91/57/569859157.db2.gz ADYXQQJXODLPJI-OAHLLOKOSA-N 0 0 498.540 4.042 40 30 JIEBRN C=CCn1c(SCC(=O)Nc2cc(C)cc(C)c2)nnc1[C@H](C)NC(=O)c1ccccc1F ZINC000108917436 569859854 /nfs/dbraw/zinc/85/98/54/569859854.db2.gz NESJOXFSWAHVNI-KRWDZBQOSA-N 0 0 467.570 4.442 40 30 JIEBRN C[C@]12CC[C@H]3[C@@H](CCC4=C/C(=N/OCC(=O)NCCc5ccc(O)c(O)c5)CC[C@@]43C)[C@@H]1CC[C@@H]2O ZINC000118918636 569863434 /nfs/dbraw/zinc/86/34/34/569863434.db2.gz MQOLTHRQNSEHNK-KRUXXYKVSA-N 0 0 496.648 4.453 40 30 JIEBRN 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(Br)c1 ZINC000137577686 569864981 /nfs/dbraw/zinc/86/49/81/569864981.db2.gz OUBAYOIXMDBBCD-KIOZCILKSA-N 0 0 490.394 4.404 40 30 JIEBRN 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(Br)c1 ZINC000137577794 569865077 /nfs/dbraw/zinc/86/50/77/569865077.db2.gz OUBAYOIXMDBBCD-OCCRYCDCSA-N 0 0 490.394 4.404 40 30 JIEBRN 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(N(CC)CC)cc1 ZINC000169693408 569871421 /nfs/dbraw/zinc/87/14/21/569871421.db2.gz GBFVLHNWHKULQW-JDMIUSOHSA-N 0 0 482.621 4.488 40 30 JIEBRN CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1coc2ccc(C)cc2c1=O ZINC000169693474 569871448 /nfs/dbraw/zinc/87/14/48/569871448.db2.gz NMLPLHKMNWPHFM-CAPVFGHTSA-N 0 0 493.556 4.056 40 30 JIEBRN CC(C)(C)OC(=O)N[C@@]1(C=O)[C@H](c2ccc(Cl)cc2)[C@@H]1S(=O)(=O)c1ccc(Cl)cc1 ZINC000218674104 569883559 /nfs/dbraw/zinc/88/35/59/569883559.db2.gz 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ZINC000408812092 570049369 /nfs/dbraw/zinc/04/93/69/570049369.db2.gz NQNRDNFBKJEEFY-NDENLUEZSA-N 0 0 464.503 4.313 40 30 JIEBRN Brc1cc(/C=N\c2ccc(I)cc2)oc1N1CCOCC1 ZINC000408820322 570051714 /nfs/dbraw/zinc/05/17/14/570051714.db2.gz WUSGGGAOPCUZPE-ZDLGFXPLSA-N 0 0 461.097 4.234 40 30 JIEBRN C/N=C1/S/C(=C\c2cc(Br)ccc2OCc2cccc([N+](=O)[O-])c2)C(=O)N1C ZINC000408857397 570056803 /nfs/dbraw/zinc/05/68/03/570056803.db2.gz UWDUYWRLEMORPC-PZDISWOBSA-N 0 0 462.325 4.468 40 30 JIEBRN Cc1ccc(Cl)cc1N=C1NC(=O)/C(=C/c2ccc(OCC(N)=O)c(Br)c2)S1 ZINC000408860732 570057302 /nfs/dbraw/zinc/05/73/02/570057302.db2.gz CVMYYQXMSFEZIQ-APSNUPSMSA-N 0 0 480.771 4.167 40 30 JIEBRN CCOC(=O)c1ccc(NC(=O)C(=O)NCc2ccc(/C=N/c3ccc(OC)c(Cl)c3)o2)cc1 ZINC000408870949 570059630 /nfs/dbraw/zinc/05/96/30/570059630.db2.gz XKXFZAIOAPRJSG-LGJNPRDNSA-N 0 0 483.908 4.124 40 30 JIEBRN C#CCOc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(F)cc3)C2=O)cc1Br ZINC000408874882 570060903 /nfs/dbraw/zinc/06/09/03/570060903.db2.gz 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464.905 4.255 40 30 JIEBRN CCOC(=O)C1=C(Nc2ccccc2)SC(=Cc2cn(CC(=O)NC3CC3)c3ccccc23)C1=O ZINC000409126581 570138219 /nfs/dbraw/zinc/13/82/19/570138219.db2.gz LKGRHDUYDYRDFR-HMAPJEAMSA-N 0 0 487.581 4.464 40 30 JIEBRN C=CCN1C(=O)N/C(=C/c2cc(Cl)c(OCc3ccc([N+](=O)[O-])cc3)c(OCC)c2)C1=O ZINC000409142002 570145114 /nfs/dbraw/zinc/14/51/14/570145114.db2.gz KSFWAVNGSSUSGP-WOJGMQOQSA-N 0 0 457.870 4.305 40 30 JIEBRN C=CCN1C(=O)N/C(=C\c2cc(Cl)c(OCc3cccc([N+](=O)[O-])c3)c(OCC)c2)C1=O ZINC000409145409 570146637 /nfs/dbraw/zinc/14/66/37/570146637.db2.gz IAJOZXRHJAHTHG-WOJGMQOQSA-N 0 0 457.870 4.305 40 30 JIEBRN CCn1c(CNC(=O)c2ccccc2C)nn(CC(=O)Nc2sc3c(c2C#N)CCCC3)c1=S ZINC000409155317 570150343 /nfs/dbraw/zinc/15/03/43/570150343.db2.gz QTLSBPVDIOTVLH-UHFFFAOYSA-N 0 0 494.646 4.123 40 30 JIEBRN Cc1ccc(S(=O)(=O)NN=Cc2ccc(Sc3n[nH]c(-c4ccccc4)n3)c([N+](=O)[O-])c2)cc1 ZINC000409191278 570161966 /nfs/dbraw/zinc/16/19/66/570161966.db2.gz GAFKSXLVIQODGU-OEAKJJBVSA-N 0 0 494.558 4.152 40 30 JIEBRN NC(=S)NN=Cc1ccc(Sc2n[nH]c(-c3ccc(Cl)cc3Cl)n2)c([N+](=O)[O-])c1 ZINC000409192196 570162367 /nfs/dbraw/zinc/16/23/67/570162367.db2.gz VMUGHMVHKGKFJE-IFRROFPPSA-N 0 0 468.351 4.005 40 30 JIEBRN O=[N+]([O-])c1cc(C=NNc2nc(Nc3ccccc3)nc(N3CCCC3)n2)c(Cl)cc1Cl ZINC000409203685 570166470 /nfs/dbraw/zinc/16/64/70/570166470.db2.gz XFGANONMVPQRCR-FMCGGJTJSA-N 0 0 473.324 4.298 40 30 JIEBRN Cc1ccc(CSc2n[n+]3c(c(=O)[n-]2)-c2ccccc2N[C@]32C(=O)Nc3ccc(Cl)cc32)cc1 ZINC000261362082 570167396 /nfs/dbraw/zinc/16/73/96/570167396.db2.gz CAIJBMAAWABKFG-VWLOTQADSA-O 0 0 488.980 4.470 40 30 JIEBRN O=C1Nc2ccc(Cl)cc2[C@]12Nc1ccccc1-c1c(=O)[n-]c(SCc3ccccc3F)n[n+]12 ZINC000261363380 570167890 /nfs/dbraw/zinc/16/78/90/570167890.db2.gz RFIFYLNFJIKXPC-XMMPIXPASA-O 0 0 492.943 4.300 40 30 JIEBRN CCOC(=O)COc1c(Cl)cc(/C=C2/S/C(=N\C(C)C)N(C(C)C)C2=O)cc1OC ZINC000409208479 570168183 /nfs/dbraw/zinc/16/81/83/570168183.db2.gz CLERAVNCKTVXEW-HLNFITAXSA-N 0 0 454.976 4.380 40 30 JIEBRN COC(=O)COc1cc(Br)c(/C=C2/S/C(=N\C(C)C)N(C(C)C)C2=O)cc1OC ZINC000409210920 570169706 /nfs/dbraw/zinc/16/97/06/570169706.db2.gz MFNMHJQBMGEHJO-SOLLGJRRSA-N 0 0 485.400 4.099 40 30 JIEBRN C=CCOc1ccc(Br)cc1/C=C1/SC(=O)N(CC(=O)O[C@@H](C)CC)C1=O ZINC000409217678 570173338 /nfs/dbraw/zinc/17/33/38/570173338.db2.gz RKMASWOIJAZRFN-SEJMYLSOSA-N 0 0 454.342 4.392 40 30 JIEBRN COC(=O)[C@@H](N=C(c1ccccc1)c1ccccc1)[C@H](N[S@@](=O)C(C)(C)C)C(F)(F)F ZINC000263620196 570173706 /nfs/dbraw/zinc/17/37/06/570173706.db2.gz VZBDVWPFOIUBOS-FLAQELHPSA-N 0 0 454.514 4.048 40 30 JIEBRN CCOC(=O)c1sc(NC(=O)CSc2nnc(-c3ccccc3)n2CC)c(C#N)c1C ZINC000408528880 570186899 /nfs/dbraw/zinc/18/68/99/570186899.db2.gz XFBMYCDRCKMWLQ-UHFFFAOYSA-N 0 0 455.565 4.114 40 30 JIEBRN CC[C@H](C)Oc1ccc([N+](=O)[O-])cc1C=Nn1c(C)nc2ccc(Br)cc2c1=O ZINC000409281460 570191317 /nfs/dbraw/zinc/19/13/17/570191317.db2.gz DLLRDJKGCYRNFX-LBPRGKRZSA-N 0 0 459.300 4.435 40 30 JIEBRN COC(=O)[C@H](C)Oc1c(C=Nn2c(=O)c3ccccc3nc2C2CCCCC2)cccc1[N+](=O)[O-] ZINC000409283605 570191931 /nfs/dbraw/zinc/19/19/31/570191931.db2.gz RENCBNHWSQZORU-INIZCTEOSA-N 0 0 478.505 4.175 40 30 JIEBRN CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc(OC)c1OC ZINC000409289244 570193343 /nfs/dbraw/zinc/19/33/43/570193343.db2.gz LSIBJDLPRZDCEE-UHFFFAOYSA-N 0 0 450.720 4.274 40 30 JIEBRN CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cn([C@H](C)C(=O)OC)c2ccccc12 ZINC000409289494 570193503 /nfs/dbraw/zinc/19/35/03/570193503.db2.gz NBCRWHVEFYBSPU-CQSZACIVSA-N 0 0 481.350 4.292 40 30 JIEBRN C=CCOc1c(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc(Cl)cc1[N+](=O)[O-] ZINC000409291607 570194051 /nfs/dbraw/zinc/19/40/51/570194051.db2.gz DFXAFVLLHXWKPI-UHFFFAOYSA-N 0 0 477.702 4.476 40 30 JIEBRN CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(O[C@H](C)C(=O)OC)c(Cl)c1 ZINC000409295248 570195083 /nfs/dbraw/zinc/19/50/83/570195083.db2.gz QIWGTOSTIWHOSN-GFCCVEGCSA-N 0 0 492.757 4.197 40 30 JIEBRN CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OC(C)C)c([N+](=O)[O-])c1 ZINC000409295704 570195179 /nfs/dbraw/zinc/19/51/79/570195179.db2.gz FRKZRKNYYHAQQK-UHFFFAOYSA-N 0 0 459.300 4.299 40 30 JIEBRN CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC#N)c([N+](=O)[O-])c1 ZINC000409296514 570195422 /nfs/dbraw/zinc/19/54/22/570195422.db2.gz HZNHXPUWBAZKNU-UHFFFAOYSA-N 0 0 484.310 4.149 40 30 JIEBRN CC(=O)Oc1ccc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1Br ZINC000409301643 570196900 /nfs/dbraw/zinc/19/69/00/570196900.db2.gz BNAGUCFWESWYSP-UHFFFAOYSA-N 0 0 479.128 4.037 40 30 JIEBRN CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(=O)OCC)cc1 ZINC000409310569 570199027 /nfs/dbraw/zinc/19/90/27/570199027.db2.gz VVISWEKDRGMIQZ-UHFFFAOYSA-N 0 0 486.366 4.326 40 30 JIEBRN CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N(C)C)cc1OCC ZINC000409311345 570199142 /nfs/dbraw/zinc/19/91/42/570199142.db2.gz FLIPJSPUZPXOFX-UHFFFAOYSA-N 0 0 457.372 4.458 40 30 JIEBRN CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc([N+](=O)[O-])ccc1OCC#N ZINC000409314738 570199949 /nfs/dbraw/zinc/19/99/49/570199949.db2.gz TUMKSDGTGZIBSK-CYBMUJFWSA-N 0 0 484.310 4.365 40 30 JIEBRN CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc2c(cc1OC)OCO2 ZINC000409323560 570201602 /nfs/dbraw/zinc/20/16/02/570201602.db2.gz OIHNNQSVGGLSMQ-GFCCVEGCSA-N 0 0 458.312 4.292 40 30 JIEBRN CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc([N+](=O)[O-])c1OC(C)=O ZINC000409323996 570201692 /nfs/dbraw/zinc/20/16/92/570201692.db2.gz QMPPLAGCFSUFPF-LBPRGKRZSA-N 0 0 487.310 4.388 40 30 JIEBRN CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC#N)c(OCC)c1 ZINC000409325404 570202061 /nfs/dbraw/zinc/20/20/61/570202061.db2.gz YHQRPAZNHPTYGP-UHFFFAOYSA-N 0 0 469.339 4.295 40 30 JIEBRN CC(C)(C)C1=C[C@@](O)(C(F)(F)C(F)(F)C(F)(F)F)N(C(=O)COc2ccccc2C#N)N1 ZINC000408564214 570202479 /nfs/dbraw/zinc/20/24/79/570202479.db2.gz WETCIGNCNAKEHQ-MRXNPFEDSA-N 0 0 469.357 4.093 40 30 JIEBRN C=CCN1C(=O)/C(=C\c2ccc(OCC(=O)Nc3ccccc3OC)c(OC)c2)SC1=S ZINC000409329073 570203252 /nfs/dbraw/zinc/20/32/52/570203252.db2.gz COQAFJLGDLSDKR-DEDYPNTBSA-N 0 0 470.572 4.109 40 30 JIEBRN CN1C[C@H](c2ccc(OCc3ccccc3C#N)c(Cl)c2)C([N+](=O)[O-])[C@@]12c1ccccc1NC2=O ZINC000408567204 570203969 /nfs/dbraw/zinc/20/39/69/570203969.db2.gz QGMPSQHZCRKNTK-GJQIQAERSA-N 0 0 488.931 4.313 40 30 JIEBRN C=CCN1C(=O)/C(=C/c2ccc(OCC(=O)Nc3ccc(OC)cc3)c(OCC)c2)SC1=S ZINC000408573306 570205144 /nfs/dbraw/zinc/20/51/44/570205144.db2.gz JTKIWUJKTZBFSR-STZFKDTASA-N 0 0 484.599 4.499 40 30 JIEBRN C=CC(C)(C)C(=O)Nc1c(CC=C(C)C)cc(CC=C(C)C)cc1C(=O)C[C@H]1NC(=O)[C@@H](C)NC1=O ZINC000225420904 291519643 /nfs/dbraw/zinc/51/96/43/291519643.db2.gz BEZYWXRRXAWBJG-AUSIDOKSSA-N 0 0 493.648 4.431 40 30 biogenic,in-vitro JIEBRN COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCCC1)[C@@H]2c1ccc(N(C)C)cc1 ZINC000004005037 194369021 /nfs/dbraw/zinc/36/90/21/194369021.db2.gz IAICLGQBMSDLQQ-IGUJJWBZSA-N 0 0 480.605 4.242 40 30 JIEBRN COc1ccc(/C=C2/S/C(=N\c3ccc(F)cc3)NC2=O)cc1I ZINC000059105717 195388723 /nfs/dbraw/zinc/38/87/23/195388723.db2.gz CTTHMRFGDKTVRX-OQLLNIDSSA-N 0 0 454.264 4.331 40 30 JIEBRN COC(=O)COc1cc(Br)c(/C=C2/S/C(=N\c3ccc(F)cc3)NC2=O)cc1OC ZINC000059105933 195388928 /nfs/dbraw/zinc/38/89/28/195388928.db2.gz IMAONTLBPCYPNN-CAOOACKPSA-N 0 0 495.326 4.040 40 30 JIEBRN CC(/C=C/[C@H]1C(C)=CCCC1(C)C)=N/NC(=S)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000059408905 195399084 /nfs/dbraw/zinc/39/90/84/195399084.db2.gz XCWBXZVGTMUFMX-JZXRBKDTSA-N 0 0 490.695 4.309 40 30 JIEBRN O=C(C[C@@H]1SC(N=Nc2csc(=O)[nH]2)N(Cc2ccco2)C1=O)c1ccc2c(c1)CCCC2 ZINC000102844997 130321461 /nfs/dbraw/zinc/32/14/61/130321461.db2.gz VRWKFAKEXHDRDD-HMWBEYIWSA-N 0 0 482.587 4.001 40 30 JIEBRN Brc1cc(/C=N/N2CCOCC2)cc(Br)c1OCc1ccccc1 ZINC000003576246 518206984 /nfs/dbraw/zinc/20/69/84/518206984.db2.gz IDVZNRVPXCPRKW-CIAFOILYSA-N 0 0 454.162 4.457 40 30 JIEBRN CC(=O)c1ccc(N=C2SCCCN2C(=O)c2ccc(S(=O)(=O)C(F)F)cc2)cc1 ZINC000009670372 518300296 /nfs/dbraw/zinc/30/02/96/518300296.db2.gz USIXICIHHLTIDB-ATJXCDBQSA-N 0 0 452.504 4.152 40 30 JIEBRN C/C(=N\OCC(=O)O[C@@H](C)C(=O)Nc1ccc(OCc2ccccc2)cc1)c1ccc2c(c1)OCO2 ZINC000013003485 518472800 /nfs/dbraw/zinc/47/28/00/518472800.db2.gz QQRQIZIDQOFIGI-VFKGCLKRSA-N 0 0 490.512 4.305 40 30 JIEBRN C=CCN(C(=O)CCC(=O)Nc1nc(C)cs1)[C@H](C(=O)NC1CCCC1)c1ccccc1C ZINC000013505641 518729593 /nfs/dbraw/zinc/72/95/93/518729593.db2.gz SJWSEBVFJJITQR-QHCPKHFHSA-N 0 0 468.623 4.293 40 30 JIEBRN C=CCN(C(=O)CCC(=O)Nc1cc(C)on1)[C@H](C(=O)NC1CCCC1)c1ccc(Cl)cc1 ZINC000013505812 518730916 /nfs/dbraw/zinc/73/09/16/518730916.db2.gz LORJQICPPRRGEL-QHCPKHFHSA-N 0 0 472.973 4.170 40 30 JIEBRN C=CCNC(=O)c1cc2cc(N(C)S(=O)(=O)c3ccc(OC)c(Cl)c3)ccc2s1 ZINC000020448112 518932739 /nfs/dbraw/zinc/93/27/39/518932739.db2.gz UWZCERYWOJMABQ-UHFFFAOYSA-N 0 0 450.969 4.304 40 30 JIEBRN CC(C)CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000032506540 519571674 /nfs/dbraw/zinc/57/16/74/519571674.db2.gz VLGJAYXLCRBPOW-MDIWMREMSA-N 0 0 488.475 4.372 40 30 JIEBRN CCCC/C(=N/N=C1/NC(=O)C[C@H](C(=O)Nc2cccc([N+](=O)[O-])c2)S1)c1ccccc1 ZINC000009059184 519887096 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C=CCn1c(SCC(=O)Nc2ccc(C)cc2)nnc1[C@H](C)NC(=O)c1ccccc1F ZINC000035103540 569674677 /nfs/dbraw/zinc/67/46/77/569674677.db2.gz GZQPVUQQNCZPPR-INIZCTEOSA-N 0 0 453.543 4.133 40 30 JIEBRN 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(Br)c1 ZINC000035377239 569685156 /nfs/dbraw/zinc/68/51/56/569685156.db2.gz OUBAYOIXMDBBCD-HNDQOOCDSA-N 0 0 490.394 4.404 40 30 JIEBRN CC1(C)c2[nH]c3cc(C#N)ccc3c2C(=O)c2ccc(N3CCC(N4CCOCC4)CC3)cc21 ZINC000073221169 569704225 /nfs/dbraw/zinc/70/42/25/569704225.db2.gz OVRQGEYZDUHJNZ-UHFFFAOYSA-N 0 0 454.574 4.211 40 30 JIEBRN Cc1ccc(S(=O)(=O)OC[C@H]2[C@@H]3CC[C@@H](C3)[C@@H]2COS(=O)(=O)c2ccc(C)cc2)cc1 ZINC000090130177 569720792 /nfs/dbraw/zinc/72/07/92/569720792.db2.gz GBBBBXJYFUYWJW-YDLSIGKMSA-N 0 0 464.605 4.077 40 30 JIEBRN N#Cc1nc(/C=C/c2ccc([N+](=O)[O-])cc2)oc1N1CCN(C(=O)c2cccc(Cl)c2)CC1 ZINC000036628784 569779183 /nfs/dbraw/zinc/77/91/83/569779183.db2.gz ABDRXQGUFZQCLC-RMKNXTFCSA-N 0 0 463.881 4.241 40 30 JIEBRN 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C#CCOc1c(C=Nn2c(=O)c3cc(Br)ccc3nc2C(C)(C)C)cccc1[N+](=O)[O-] ZINC000409285332 570192416 /nfs/dbraw/zinc/19/24/16/570192416.db2.gz WIOUVTZHOUYQHJ-UHFFFAOYSA-N 0 0 483.322 4.259 40 30 JIEBRN COC(=O)[C@@H](C)n1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)c2ccccc21 ZINC000409288122 570193110 /nfs/dbraw/zinc/19/31/10/570193110.db2.gz CYYNHGVEPNJSBY-CYBMUJFWSA-N 0 0 467.323 4.038 40 30 JIEBRN COC(=O)c1ccccc1-c1ccc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)o1 ZINC000409290003 570193593 /nfs/dbraw/zinc/19/35/93/570193593.db2.gz QHHVFUCOQWPQTE-UHFFFAOYSA-N 0 0 466.291 4.396 40 30 JIEBRN Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cn(CC(=O)OC(C)C)c2ccccc12 ZINC000409290928 570194011 /nfs/dbraw/zinc/19/40/11/570194011.db2.gz NZINNGAOMKJETI-UHFFFAOYSA-N 0 0 481.350 4.256 40 30 JIEBRN C#CCOc1c(Cl)cc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-] ZINC000409299855 570196433 /nfs/dbraw/zinc/19/64/33/570196433.db2.gz SJJCVNYTFPXOBC-UHFFFAOYSA-N 0 0 489.713 4.177 40 30 JIEBRN CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc(OC)c1OCC#N ZINC000409301777 570196898 /nfs/dbraw/zinc/19/68/98/570196898.db2.gz DMVWAKCQQCEBEF-UHFFFAOYSA-N 0 0 475.730 4.168 40 30 JIEBRN CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(O[C@@H](C)C(=O)OC)c1 ZINC000409304056 570197506 /nfs/dbraw/zinc/19/75/06/570197506.db2.gz PLDMPENPMURZSS-HNNXBMFYSA-N 0 0 486.366 4.324 40 30 JIEBRN COC(=O)[C@H](C)Oc1ccccc1C=Nn1c(=O)c2cc(Br)ccc2nc1C(C)C ZINC000409306259 570198035 /nfs/dbraw/zinc/19/80/35/570198035.db2.gz PIVVMXFRISVANV-AWEZNQCLSA-N 0 0 472.339 4.105 40 30 JIEBRN CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)cc(OC)c1O ZINC000409310121 570198943 /nfs/dbraw/zinc/19/89/43/570198943.db2.gz QRJSTHJOKOPTKR-UHFFFAOYSA-N 0 0 495.171 4.470 40 30 JIEBRN CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(O[C@@H](C)C(=O)OC)c1 ZINC000409310624 570199032 /nfs/dbraw/zinc/19/90/32/570199032.db2.gz BPDPDCHLWZAPSJ-GJZGRUSLSA-N 0 0 486.366 4.495 40 30 JIEBRN CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N2CCOCC2)cc1OC ZINC000409311248 570199138 /nfs/dbraw/zinc/19/91/38/570199138.db2.gz YYOIWGBEHMXGGX-MRXNPFEDSA-N 0 0 499.409 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C=CCN1C(=O)/C(=C/c2ccc(OCC(=O)Nc3ccc(OC)cc3)c(OC)c2)SC1=S ZINC000408573191 570205107 /nfs/dbraw/zinc/20/51/07/570205107.db2.gz IXKKHSVLSDXWFM-MOSHPQCFSA-N 0 0 470.572 4.109 40 30 JIEBRN COc1cc([N+](=O)[O-])ccc1-n1c(C)cc(CN=Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1C ZINC000408586965 570208297 /nfs/dbraw/zinc/20/82/97/570208297.db2.gz DHYUJGHUTBPWKP-SRZZPIQSSA-N 0 0 454.399 4.273 40 30 JIEBRN COc1cc2c(cc1OC)CN(C(=O)Cn1c(C)cc(C(F)(F)F)c(C#N)c1=S)CC2 ZINC000001070180 194015947 /nfs/dbraw/zinc/01/59/47/194015947.db2.gz JDMDNHXITHFDJZ-UHFFFAOYSA-N 0 0 451.470 4.019 40 30 JIEBRN COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCCC1)[C@H]2c1ccc(F)cc1 ZINC000004788141 194399229 /nfs/dbraw/zinc/39/92/29/194399229.db2.gz DZNITCGRXNMZGH-UPNLOYSTSA-N 0 0 455.526 4.315 40 30 JIEBRN CC(=O)OCC(=O)[C@]12OC(C)(C)O[C@@H]1C[C@H]1[C@@H]3C[C@H](F)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]12C ZINC000004743628 194394875 /nfs/dbraw/zinc/39/48/75/194394875.db2.gz WGYLYGDCAAABJO-NMGLBLGRSA-N 0 0 462.558 4.099 40 30 JIEBRN 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COc1cccc(C(=O)/N=C2\N=C3C=CC(I)=CN3Cc3ccccc32)c1 ZINC000102944629 130421963 /nfs/dbraw/zinc/42/19/63/130421963.db2.gz ILPSDODPOMCKDB-GFMRDNFCSA-N 0 0 469.282 4.343 40 30 JIEBRN C#CCOc1ccc([C@H]2C(C(=O)Nc3ccc(C)cn3)=C(C)NC3=C2C(=O)C[C@H](C)C3)cc1OC ZINC000013567260 518329261 /nfs/dbraw/zinc/32/92/61/518329261.db2.gz AVQGVGGODZARHQ-QUGAMOGWSA-N 0 0 471.557 4.263 40 30 JIEBRN C#CCOc1ccc([C@H]2C(C(=O)Nc3ccc(C)cn3)=C(C)NC3=C2C(=O)C[C@@H](C)C3)cc1OC ZINC000013567258 518329316 /nfs/dbraw/zinc/32/93/16/518329316.db2.gz AVQGVGGODZARHQ-QLXKLKPCSA-N 0 0 471.557 4.263 40 30 JIEBRN CC(=NNc1nnc(SCC(=O)Nc2cccc3c2C(=O)c2ccccc2C3=O)[nH]1)c1ccccc1 ZINC000009695145 518469325 /nfs/dbraw/zinc/46/93/25/518469325.db2.gz IUAAKLPWFVYHFD-WKULSOCRSA-N 0 0 496.552 4.147 40 30 JIEBRN C=CCN(C)C(=O)[C@@H](C)[C@H]1CC[C@@]2(C)Cc3sc(NC(=O)c4cccn4C)nc3[C@@H](C)[C@@H]2[C@H]1O ZINC000015709097 518742957 /nfs/dbraw/zinc/74/29/57/518742957.db2.gz DGAWNTUPABECNS-MRAHTYGOSA-N 0 0 484.666 4.067 40 30 biogenic,in-vitro JIEBRN 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KYBSYULSFDZDQL-CQSZACIVSA-N 0 0 483.322 4.475 40 30 JIEBRN CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N2CCOCC2)cc1 ZINC000409322411 570201483 /nfs/dbraw/zinc/20/14/83/570201483.db2.gz WRNDXRMKAYIXHP-UHFFFAOYSA-N 0 0 469.383 4.220 40 30 JIEBRN CCOc1cc([C@@H]2CN(C)[C@]3(c4ccccc4NC3=O)C2[N+](=O)[O-])ccc1OCc1ccccc1C#N ZINC000408564411 570202575 /nfs/dbraw/zinc/20/25/75/570202575.db2.gz CQUYHNLFZKFOQW-GGPAXRDESA-N 0 0 498.539 4.058 40 30 JIEBRN C#CCOc1ccc([C@@H](C[N+](=O)[O-])Sc2nnc(C)n2-c2ccc(C)cc2)cc1OCC ZINC000408565239 570203235 /nfs/dbraw/zinc/20/32/35/570203235.db2.gz BKVJTDSKPCOCRM-JOCHJYFZSA-N 0 0 452.536 4.405 40 30 JIEBRN CN1C[C@H](c2ccc(OCc3ccccc3C#N)c(Cl)c2)C([N+](=O)[O-])[C@@]12c1ccccc1NC2=O ZINC000408567214 570203938 /nfs/dbraw/zinc/20/39/38/570203938.db2.gz QGMPSQHZCRKNTK-YZXAJQSBSA-N 0 0 488.931 4.313 40 30 JIEBRN CN1C[C@H](c2ccc(OCc3ccccc3C#N)c(Cl)c2)C([N+](=O)[O-])[C@]12c1ccccc1NC2=O ZINC000408567207 570204046 /nfs/dbraw/zinc/20/40/46/570204046.db2.gz QGMPSQHZCRKNTK-LUPFDQBXSA-N 0 0 488.931 4.313 40 30 JIEBRN C=CCN1C(=O)/C(=C/c2ccccc2OCC(=O)Nc2ccc(OCC)cc2)SC1=S ZINC000408571983 570204852 /nfs/dbraw/zinc/20/48/52/570204852.db2.gz DQWFELHEJLVXPK-ZHZULCJRSA-N 0 0 454.573 4.490 40 30 JIEBRN Cc1cc(/C=c2/s/c(=C(\C#N)C(=O)C(C)(C)C)n(Cc3ccco3)c2=O)c(C)n1-c1cccc(C)c1 ZINC000003260706 194254968 /nfs/dbraw/zinc/25/49/68/194254968.db2.gz JGXNDTXKJAVIOT-NXVCEBPKSA-N 0 0 499.636 4.385 40 30 JIEBRN CCCCOc1ccccc1[C@H]1C(C(=O)OC(C)C)=C(C)NC2=C1C(=O)[C@@H](C(=O)OC)[C@H](C)C2 ZINC000004762054 194396059 /nfs/dbraw/zinc/39/60/59/194396059.db2.gz RVQLZXLEQJXUMT-HNKPZJSLSA-N 0 0 469.578 4.430 40 30 JIEBRN CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc(OCCC)cc1 ZINC000004762770 194396560 /nfs/dbraw/zinc/39/65/60/194396560.db2.gz XHSOHPQCNWZRKZ-LVWPNOBMSA-N 0 0 455.551 4.042 40 30 JIEBRN CCOc1ccccc1[C@H]1C(C(=O)OC2CCCC2)=C(C)NC2=C1C(=O)[C@@H](C(=O)OC)[C@@H](C)C2 ZINC000004766169 194397382 /nfs/dbraw/zinc/39/73/82/194397382.db2.gz LUSQSESZHFVAHD-GNOCETLISA-N 0 0 467.562 4.184 40 30 JIEBRN C/N=C1/S/C(=C\c2cc(Cl)c(OCC(=O)Nc3ccc(C)cc3)c(OC)c2)C(=O)N1C ZINC000059104495 195388016 /nfs/dbraw/zinc/38/80/16/195388016.db2.gz QNGWKVMUBGWUCH-UXVYDAHRSA-N 0 0 459.955 4.206 40 30 JIEBRN C#CCOc1ccc(/C=c2/sc3n(c2=O)[C@H](c2ccc(F)cc2)C2=C(N=3)c3ccccc3CC2)cc1 ZINC000059513133 195408549 /nfs/dbraw/zinc/40/85/49/195408549.db2.gz IANATLUXLMOHJE-RYOBIWAXSA-N 0 0 492.575 4.470 40 30 JIEBRN COc1cccc([C@H]2N(Cc3ccccc3)CC(=O)N2/N=C(\C)c2ccc([N+](=O)[O-])cc2)c1O ZINC000059959530 195414001 /nfs/dbraw/zinc/41/40/01/195414001.db2.gz AOGAFRJUXSCFFR-AUXZNKLVSA-N 0 0 460.490 4.076 40 30 JIEBRN CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)NCc5ccncc5)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000008918627 518211158 /nfs/dbraw/zinc/21/11/58/518211158.db2.gz KCHDMFBZVUPXBR-WJLDUAMLSA-N 0 0 493.648 4.353 40 30 JIEBRN C/C(=C\c1csc(C)n1)[C@@H]1C[C@@H]2O[C@H]2CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1 ZINC000044136278 518449709 /nfs/dbraw/zinc/44/97/09/518449709.db2.gz 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471.922 4.316 40 30 JIEBRN CCOC(=O)COc1ccc(Br)cc1/C=C1\S/C(=N/c2ccc(F)cc2)NC1=O ZINC000016682833 520799827 /nfs/dbraw/zinc/79/98/27/520799827.db2.gz MRQAVBRWSSLWTJ-YVLHZVERSA-N 0 0 479.327 4.422 40 30 JIEBRN CCCCOc1cccc(NC(=O)CSc2nnc(NN=Cc3ccc([N+](=O)[O-])cc3)[nH]2)c1 ZINC000009695119 520904908 /nfs/dbraw/zinc/90/49/08/520904908.db2.gz OEIIFTSKRPCUOF-LPYMAVHISA-N 0 0 469.527 4.069 40 30 JIEBRN CCOc1ccc([C@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@H](c2cccs2)C3)cc1 ZINC000012411752 521265589 /nfs/dbraw/zinc/26/55/89/521265589.db2.gz BBOWFRUIVGNEAM-HSQYWUDLSA-N 0 0 481.570 4.081 40 30 JIEBRN CCc1cc2oc(=O)cc(COC(=O)CO/N=C(\C)c3ccc4c(c3)OCO4)c2cc1Cl ZINC000009962009 523850732 /nfs/dbraw/zinc/85/07/32/523850732.db2.gz DAJICIAUFDNJBF-DHRITJCHSA-N 0 0 457.866 4.222 40 30 JIEBRN COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCCCC1)[C@@H]2c1ccc(OC)c(O)c1 ZINC000004764819 523944496 /nfs/dbraw/zinc/94/44/96/523944496.db2.gz VMPFYXZSYACLCX-CHVDNLQBSA-N 0 0 497.588 4.280 40 30 JIEBRN Cc1ccc(CC(=O)N=C2S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2c(Cl)cccc2Cl)cc1 ZINC000032503908 524243144 /nfs/dbraw/zinc/24/31/44/524243144.db2.gz STAQWONVCPXLFX-PZZZIOLDSA-N 0 0 469.415 4.146 40 30 JIEBRN Cc1cccc(CC(=O)N=C2S[C@@H]3CS(=O)(=O)C[C@H]3N2c2ccc(Cl)c(Cl)c2)c1 ZINC000032507375 524336745 /nfs/dbraw/zinc/33/67/45/524336745.db2.gz DHTDXIFIUYZECQ-DZNXQGIDSA-N 0 0 469.415 4.146 40 30 JIEBRN Cc1cc([N-][NH+]=Cc2ccc(N(C)CCS(=O)(=O)OCC(F)(F)F)cc2)nc2ccccc12 ZINC000012524503 525044435 /nfs/dbraw/zinc/04/44/35/525044435.db2.gz SUEHHEGCNLZOSM-VULFUBBASA-N 0 0 480.512 4.334 40 30 JIEBRN N#C[C@]1(C(N)=O)[C@H]2C=Cc3cc(F)ccc3N2[C@H](C(=O)c2ccc(Cl)cc2)[C@H]1c1ccncc1 ZINC000033821880 526514812 /nfs/dbraw/zinc/51/48/12/526514812.db2.gz HGRMLWFJJBKCES-ONJIFJTESA-N 0 0 472.907 4.120 40 30 JIEBRN Nc1nc(N2CCCCC2)nc2c1[C@@H](c1cccc(Br)c1)C1=C(CCCC1=O)N2 ZINC000020635482 527554735 /nfs/dbraw/zinc/55/47/35/527554735.db2.gz KBXQUPDVVSTDFY-KRWDZBQOSA-N 0 0 454.372 4.376 40 30 JIEBRN COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1ccc(C)o1 ZINC000006407918 554534205 /nfs/dbraw/zinc/53/42/05/554534205.db2.gz ODRADZQJCFAUHA-WXTAPIANSA-N 0 0 481.545 4.156 40 30 JIEBRN N#Cc1c2c(sc1NC(=O)CSc1nnc(-c3ccncc3)n1C[C@H]1CCCO1)CCCC2 ZINC000006551580 554551006 /nfs/dbraw/zinc/55/10/06/554551006.db2.gz KRMOONFPPNZNOF-MRXNPFEDSA-N 0 0 480.619 4.062 40 30 JIEBRN C=C(C)Cc1c2c3ccnc4c3n(c2ccc1O[C@H](C)C(=O)NCCOC)c(=O)c1ccccc14 ZINC000008764652 554665074 /nfs/dbraw/zinc/66/50/74/554665074.db2.gz RBLJTYPKFGMNKV-QGZVFWFLSA-N 0 0 469.541 4.240 40 30 biogenic JIEBRN C=CCc1c2c3ccnc4c3n(c2ccc1OCC(=O)NCCCn1ccnc1)c(=O)c1ccccc14 ZINC000008764728 554665325 /nfs/dbraw/zinc/66/53/25/554665325.db2.gz JEOMVVPHBKNZOT-UHFFFAOYSA-N 0 0 491.551 4.102 40 30 biogenic JIEBRN C=CCN1C(=O)/C(=C/c2ccc(OC)cc2OC)S/C1=N/S(=O)(=O)c1ccc(Cl)s1 ZINC000008834175 554731728 /nfs/dbraw/zinc/73/17/28/554731728.db2.gz QXNURSGIXJIYOY-WQAJEVKOSA-N 0 0 485.008 4.266 40 30 JIEBRN C=CCN(C(=O)Cc1cccs1)[C@H](C(=O)NCc1ccc(OC)cc1)c1ccc(OC)c(OC)c1 ZINC000013505975 555469046 /nfs/dbraw/zinc/46/90/46/555469046.db2.gz QAPVAERUGPGDQT-SANMLTNESA-N 0 0 494.613 4.389 40 30 JIEBRN C=CCN1C(=S)N(c2cccc(Cl)c2)C(=O)[C@H]1CC(=O)Nc1ccc(C(=O)OCC)cc1 ZINC000020168912 555679710 /nfs/dbraw/zinc/67/97/10/555679710.db2.gz FXBSIISKEPJFCO-LJQANCHMSA-N 0 0 471.966 4.034 40 30 JIEBRN CCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(Cl)c(Cl)c1 ZINC000020169145 555680086 /nfs/dbraw/zinc/68/00/86/555680086.db2.gz JWAITRIPKWQICF-FOPRYUNUSA-N 0 0 496.387 4.186 40 30 JIEBRN C=CCn1c(COc2ccccc2)nnc1SCC(=O)Nc1cc([N+](=O)[O-])ccc1Cl ZINC000014087964 555684736 /nfs/dbraw/zinc/68/47/36/555684736.db2.gz AUOKFYMOHUCICC-UHFFFAOYSA-N 0 0 459.915 4.336 40 30 JIEBRN C=CCOc1c(I)cc(/C=N/NCc2ccc(OC)c(OC)c2)cc1OCC ZINC000020196579 555696197 /nfs/dbraw/zinc/69/61/97/555696197.db2.gz GVHVDABVUSVUAY-ZVHZXABRSA-N 0 0 496.345 4.396 40 30 JIEBRN C=CCn1c(COc2ccc(C)cc2)nnc1SCC(=O)Nc1ccc([N+](=O)[O-])cc1C ZINC000014133339 555701192 /nfs/dbraw/zinc/70/11/92/555701192.db2.gz YMJNFWYRYFIQBM-UHFFFAOYSA-N 0 0 453.524 4.299 40 30 JIEBRN C=CCn1c(COc2ccc(CC)cc2)nnc1SCC(=O)N1CCN(c2ccccc2)CC1 ZINC000014133414 555701754 /nfs/dbraw/zinc/70/17/54/555701754.db2.gz POXGGSYDSJDROA-UHFFFAOYSA-N 0 0 477.634 4.046 40 30 JIEBRN C=CCn1c(SCC(=O)NC2CCCC2)nnc1[C@@H](C)NC(=O)c1ccc(Cl)cc1Cl ZINC000014134199 555702531 /nfs/dbraw/zinc/70/25/31/555702531.db2.gz QCCJBBIPFQWWNV-CYBMUJFWSA-N 0 0 482.437 4.413 40 30 JIEBRN CCOc1ccccc1N(CC(=O)Nc1ccc(CC#N)cc1)S(=O)(=O)c1ccc(C)cc1 ZINC000020235685 555728660 /nfs/dbraw/zinc/72/86/60/555728660.db2.gz BTBDJZUZEQKKRK-UHFFFAOYSA-N 0 0 463.559 4.294 40 30 JIEBRN COc1ccc(CCN2C(=O)C(O)=C(C(=O)c3ccco3)[C@H]2c2ccccc2F)cc1OC ZINC000015920280 556067555 /nfs/dbraw/zinc/06/75/55/556067555.db2.gz ARCFBRIGJUTMPU-JOCHJYFZSA-N 0 0 451.450 4.257 40 30 JIEBRN COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4cccs4)[C@H]3c3cccnc3)c2c1 ZINC000015920374 556068341 /nfs/dbraw/zinc/06/83/41/556068341.db2.gz YDVJZBXWALJUOQ-JOCHJYFZSA-N 0 0 459.527 4.454 40 30 JIEBRN COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCCC1)[C@H]2c1ccc(OC)c(OC)c1 ZINC000018010172 556276184 /nfs/dbraw/zinc/27/61/84/556276184.db2.gz BGUJGTXHPFOPOP-HRCLSFSHSA-N 0 0 497.588 4.193 40 30 JIEBRN Cc1cc(C)nc(NC(=NC(=O)NC2CCCCC2)NCCc2c[nH]c3ccc(F)cc23)n1 ZINC000018077272 556283873 /nfs/dbraw/zinc/28/38/73/556283873.db2.gz QGRSWOJSUZRZPI-UHFFFAOYSA-N 0 0 451.550 4.356 40 30 JIEBRN CC1=C[C@@H](CNC(=O)c2ccc(C#N)cc2)[C@H](C(C)C)C[C@H]1CC(=O)N1CCN(c2ccccn2)CC1 ZINC000030881705 556386632 /nfs/dbraw/zinc/38/66/32/556386632.db2.gz KWHYLSHTQBSBAP-QKDODKLFSA-N 0 0 499.659 4.277 40 30 biogenic,in-vitro JIEBRN Cc1ccc(CC(=O)N=C2S[C@H]3CS(=O)(=O)C[C@H]3N2c2ccc(Cl)cc2Cl)cc1 ZINC000032505169 556439490 /nfs/dbraw/zinc/43/94/90/556439490.db2.gz ZHPRZFDUJNOPDX-OLRZEJHZSA-N 0 0 469.415 4.146 40 30 JIEBRN CCCCOc1cccc(N2/C(=N/C(=O)CCC3CCCC3)S[C@H]3CS(=O)(=O)C[C@H]32)c1 ZINC000032505962 556439727 /nfs/dbraw/zinc/43/97/27/556439727.db2.gz BKAWHESQCWEWFD-OMMKALBJSA-N 0 0 464.653 4.437 40 30 JIEBRN O=C(Cc1ccccc1Cl)N=C1S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cc(Cl)ccc1Cl ZINC000032639253 556457909 /nfs/dbraw/zinc/45/79/09/556457909.db2.gz NJNHSDUOTXBJFL-XWFMMPOZSA-N 0 0 489.833 4.491 40 30 JIEBRN CC[C@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)c(C(F)(F)F)c1 ZINC000032639443 556458367 /nfs/dbraw/zinc/45/83/67/556458367.db2.gz MANCFNNYXWECCR-QFWBBBNHSA-N 0 0 454.923 4.006 40 30 JIEBRN CCC(CC)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)c(C(F)(F)F)c1 ZINC000032639453 556458539 /nfs/dbraw/zinc/45/85/39/556458539.db2.gz MFBGKJIDLYHVRS-HKKHXYRBSA-N 0 0 468.950 4.396 40 30 JIEBRN C[C@H](C(=O)NCc1ccccc1)[C@@H]1CC[C@@]2(C)CC[C@H](NC(=O)c3ccc(C#N)cc3)[C@@H](C)[C@@H]2[C@H]1O ZINC000067898893 560049618 /nfs/dbraw/zinc/04/96/18/560049618.db2.gz UAXRWSYCIQZXAB-OGAHGUBHSA-N 0 0 487.644 4.432 40 30 biogenic,in-vitro JIEBRN C=CCN1C(=O)/C(=C\c2ccc(OC(=O)c3cccc([N+](=O)[O-])c3)c(OC)c2)SC1=S ZINC000059462521 569604309 /nfs/dbraw/zinc/60/43/09/569604309.db2.gz OFZONJAVVDRXGS-WOJGMQOQSA-N 0 0 456.501 4.210 40 30 JIEBRN CCNC(=S)N/N=C/c1ccc(OCc2ccc(I)cc2)c(OCC)c1 ZINC000033743663 569633326 /nfs/dbraw/zinc/63/33/26/569633326.db2.gz XOFADNHPXSTOMT-WSDLNYQXSA-N 0 0 483.375 4.087 40 30 JIEBRN C=CCn1c(SCC(=O)Nc2ccc(Cl)cc2)nnc1[C@H](C)NC(=O)c1ccccc1F ZINC000033699467 569631051 /nfs/dbraw/zinc/63/10/51/569631051.db2.gz UMIFMOILJTZWDL-AWEZNQCLSA-N 0 0 473.961 4.478 40 30 JIEBRN C=CCn1c(SCC(=O)Nc2c(C)cccc2C)nnc1[C@H](C)NC(=O)Cc1ccc(OC)cc1 ZINC000033738228 569632849 /nfs/dbraw/zinc/63/28/49/569632849.db2.gz RUMVMUVBGBNSSE-IBGZPJMESA-N 0 0 493.633 4.240 40 30 JIEBRN COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4ccco4)[C@@H]3c3ccc([N+](=O)[O-])cc3)c2c1 ZINC000035164129 569676485 /nfs/dbraw/zinc/67/64/85/569676485.db2.gz BLUMZRJWJYFERW-QHCPKHFHSA-N 0 0 487.468 4.499 40 30 JIEBRN CCCCCCCOc1ccc(NC(=O)[C@H]2O[C@H]3OC(C)(C)O[C@@H]3[C@H]3OC(C)(C)O[C@@H]32)cc1 ZINC000096021749 569731863 /nfs/dbraw/zinc/73/18/63/569731863.db2.gz XDPZRTZZFOLITE-XANJAXJYSA-N 0 0 463.571 4.371 40 30 JIEBRN CCCCCCCOc1ccc(NC(=O)[C@@H]2O[C@H]3OC(C)(C)O[C@@H]3[C@H]3OC(C)(C)O[C@@H]32)cc1 ZINC000096021750 569731865 /nfs/dbraw/zinc/73/18/65/569731865.db2.gz XDPZRTZZFOLITE-YDLBFBONSA-N 0 0 463.571 4.371 40 30 JIEBRN O=C(/C=C/c1cc(Br)ccc1OCc1ccccc1Cl)ON1C(=O)CCC1=O ZINC000097942983 569746128 /nfs/dbraw/zinc/74/61/28/569746128.db2.gz MGGPHVQFJALKLC-BJMVGYQFSA-N 0 0 464.699 4.302 40 30 JIEBRN C/C(Cl)=N\OC(NC(=O)Nc1ccc(Br)cn1)(C(F)(F)F)C(F)(F)F ZINC000097962897 569747985 /nfs/dbraw/zinc/74/79/85/569747985.db2.gz GSMGQAQIGRMIDP-MUDSWDHVSA-N 0 0 457.556 4.375 40 30 JIEBRN CN(C)c1ccc(/C=N/c2ccc3nc(SCC(=O)NC[C@H]4CCCO4)sc3c2)cc1[N+](=O)[O-] ZINC000100252115 569756296 /nfs/dbraw/zinc/75/62/96/569756296.db2.gz GQCUAKQGOOHMCW-FQIOEHTJSA-N 0 0 499.618 4.408 40 30 JIEBRN COc1ccc(OCC(=O)N2CCN(c3oc(/C=C/c4ccc(Cl)cc4)nc3C#N)CC2)cc1 ZINC000036628679 569779140 /nfs/dbraw/zinc/77/91/40/569779140.db2.gz PZZMMMACRDERSO-NYYWCZLTSA-N 0 0 478.936 4.106 40 30 JIEBRN CCN(CC)S(=O)(=O)c1ccc(N=NC2C[C@@H](c3ccccc3)Oc3ccccc32)nc1 ZINC000036993348 569781001 /nfs/dbraw/zinc/78/10/01/569781001.db2.gz TWPUTLBPPANWLP-HVBJHMBASA-N 0 0 450.564 4.452 40 30 JIEBRN CCN(CC)c1ccc(N2/C(=N\C(=O)CCC3CCCC3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000101301321 569790381 /nfs/dbraw/zinc/79/03/81/569790381.db2.gz ZQEAYRAGORUADO-KDAGDKNYSA-N 0 0 463.669 4.105 40 30 JIEBRN CCN(CC)c1ccc(N2/C(=N\C(=O)CCC3CCCC3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000101301330 569790385 /nfs/dbraw/zinc/79/03/85/569790385.db2.gz ZQEAYRAGORUADO-DGACYOFESA-N 0 0 463.669 4.105 40 30 JIEBRN O=C(Cc1ccc(F)cc1)N=C1S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Oc2ccccc2)cc1 ZINC000101304967 569790949 /nfs/dbraw/zinc/79/09/49/569790949.db2.gz UOCQHEOTHIBQIF-NPQZQBQKSA-N 0 0 496.585 4.462 40 30 JIEBRN CCCCOc1cccc(N2C(=NC(=O)Cc3cccc(C)c3)S[C@H]3CS(=O)(=O)C[C@@H]32)c1 ZINC000101310517 569791489 /nfs/dbraw/zinc/79/14/89/569791489.db2.gz OQOPMECULCNCCW-BEXULBFXSA-N 0 0 472.632 4.018 40 30 JIEBRN CC(C)c1ccccc1N1/C(=N\C(=O)COc2ccc(Cl)cc2)S[C@@H]2CS(=O)(=O)C[C@@H]21 ZINC000101316608 569792867 /nfs/dbraw/zinc/79/28/67/569792867.db2.gz DSEPIOBYELRKPI-ZOSYWJFYSA-N 0 0 479.023 4.144 40 30 JIEBRN CCN(CC)c1ccc(N2/C(=N\C(=O)CCC3CCCC3)S[C@@H]3CS(=O)(=O)C[C@@H]32)c(C)c1 ZINC000101319218 569793214 /nfs/dbraw/zinc/79/32/14/569793214.db2.gz NHJGTRMLGFTTOT-ORQAUUSJSA-N 0 0 477.696 4.413 40 30 JIEBRN CCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2C[C@@H]2CCCO2)cc1 ZINC000038206004 569801006 /nfs/dbraw/zinc/80/10/06/569801006.db2.gz SEDIYFLCPNQLEM-YOJAFSQSSA-N 0 0 463.530 4.166 40 30 JIEBRN C=CCc1ccccc1OCCOc1ccc(/C=C2\C(=N)N3OC(C)=CC3=NC2=O)cc1OC ZINC000041078520 569836242 /nfs/dbraw/zinc/83/62/42/569836242.db2.gz QKOLBPNRTLMPLS-NOHFHRCMSA-N 0 0 459.502 4.332 40 30 JIEBRN CCOC(=O)c1ccc(Nc2nc3no[nH]c-3nc2=NN=Cc2ccc(Cl)cc2Cl)cc1 ZINC000103877440 569838748 /nfs/dbraw/zinc/83/87/48/569838748.db2.gz OXBBQIVXQQZZDT-AUEPDCJTSA-N 0 0 472.292 4.686 40 30 JIEBRN CC(=CCC(C)N=Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])N=Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000104183189 569842485 /nfs/dbraw/zinc/84/24/85/569842485.db2.gz BVQMLBNJBLHBPC-DXJYVJHPSA-N 0 0 472.374 4.151 40 30 JIEBRN CC(CCC(C)N=Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])N=Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000104183149 569842519 /nfs/dbraw/zinc/84/25/19/569842519.db2.gz IMOFTFATXDBNJA-AYKLPDECSA-N 0 0 474.390 4.375 40 30 JIEBRN C=CCOc1cc(Br)c(/C=C2\SC(=O)N(CC(=O)N3CCCCC3)C2=O)cc1OC ZINC000108269338 569859321 /nfs/dbraw/zinc/85/93/21/569859321.db2.gz LDWBKYDDDOFRRM-WQRHYEAKSA-N 0 0 495.395 4.071 40 30 JIEBRN CO/N=C(\C)[C@@]12ON=C(C(=O)OC)[C@H]1C[C@H]1[C@@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]12C ZINC000118913451 569862903 /nfs/dbraw/zinc/86/29/03/569862903.db2.gz HMAGMEFQRZUDPW-NTGQBDIQSA-N 0 0 486.609 4.427 40 30 JIEBRN C[C@]12CC[C@H]3[C@@H](CCC4=C/C(=N/OCC(=O)NCc5ccccn5)CC[C@@]43C)[C@@H]1CC[C@@H]2O ZINC000118918625 569863419 /nfs/dbraw/zinc/86/34/19/569863419.db2.gz BGGUBFNGVWSMLV-LEMKNBMOSA-N 0 0 451.611 4.394 40 30 JIEBRN COc1cc(CN=Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])ccc1OS(=O)(=O)c1ccc(C)cc1 ZINC000169455561 569868253 /nfs/dbraw/zinc/86/82/53/569868253.db2.gz GBWOGJNBDAEHJE-LPYMAVHISA-N 0 0 486.462 4.034 40 30 JIEBRN COc1cccc(C(=O)C2=C(O)C(=O)N(CCCOC(C)C)[C@@H]2c2ccc(OC)c(OC)c2)c1 ZINC000170412034 569872730 /nfs/dbraw/zinc/87/27/30/569872730.db2.gz FQAPNCGQVBFKLJ-HSZRJFAPSA-N 0 0 469.534 4.106 40 30 JIEBRN CCOc1cc(/C=C2/SC(=O)N(CC(=O)N3CCCC3)C2=O)ccc1OCc1ccccc1C#N ZINC000205869875 569874516 /nfs/dbraw/zinc/87/45/16/569874516.db2.gz XDLNVMMMFAGCSA-OEAKJJBVSA-N 0 0 491.569 4.195 40 30 JIEBRN C#CCOC(=O)c1cc(I)c(OCc2ccc(F)cc2)c(OCC)c1 ZINC000216834133 569879702 /nfs/dbraw/zinc/87/97/02/569879702.db2.gz AVWJCALTQLDNJX-UHFFFAOYSA-N 0 0 454.235 4.198 40 30 JIEBRN CCOC(=O)[C@]1(C#N)[C@H](c2ccc(Br)cc2)[C@@H]1S(=O)(=O)c1ccc(Cl)cc1 ZINC000218235474 569883051 /nfs/dbraw/zinc/88/30/51/569883051.db2.gz VBIPMQKTLQHNCL-ZIFCJYIRSA-N 0 0 468.756 4.115 40 30 JIEBRN Cc1cc(S(=O)(=O)NC2CCCCC2)ccc1OCC(=O)Nc1ccc(C2(C#N)CC2)cc1 ZINC000222767493 569890645 /nfs/dbraw/zinc/89/06/45/569890645.db2.gz FYHRQKNPIYNKNE-UHFFFAOYSA-N 0 0 467.591 4.179 40 30 JIEBRN C=CCOc1ccc(NC(=O)CN(c2ccccc2OC)S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000408608521 569971871 /nfs/dbraw/zinc/97/18/71/569971871.db2.gz NWOXNRKSFVPBAP-UHFFFAOYSA-N 0 0 466.559 4.402 40 30 JIEBRN C=CCOc1cccc(NC(=O)CN(c2ccc(OC)cc2)S(=O)(=O)c2ccccc2)c1 ZINC000408614376 569973839 /nfs/dbraw/zinc/97/38/39/569973839.db2.gz BNTFIPQVCZJCJO-UHFFFAOYSA-N 0 0 452.532 4.094 40 30 JIEBRN CC(C)OC(=O)c1ccccc1N1C(=O)[C@@H]2[C@H](C1=O)C1(C=O)c3ccccc3C2c2ccccc21 ZINC000408619673 569977414 /nfs/dbraw/zinc/97/74/14/569977414.db2.gz GXFPLFGBNHBDOI-UTNLWQBASA-N 0 0 465.505 4.002 40 30 JIEBRN COc1ccc(OC)c([C@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCCOC(C)C)c1 ZINC000408702441 570022567 /nfs/dbraw/zinc/02/25/67/570022567.db2.gz CPXHSJNYNXKIMH-QFIPXVFZSA-N 0 0 484.505 4.005 40 30 JIEBRN COc1ccc(CN=Nc2nc(Nc3ccc(F)cc3)nc(N(C)C)n2)cc1Br ZINC000408721496 570027030 /nfs/dbraw/zinc/02/70/30/570027030.db2.gz RSFIWKSKZSHDJE-SSDVNMTOSA-N 0 0 460.311 4.037 40 30 JIEBRN O=[N+]([O-])c1ccccc1-c1ccc(C=NNc2nc(Nc3ccccc3)nc(N3CCCC3)n2)o1 ZINC000408727230 570028346 /nfs/dbraw/zinc/02/83/46/570028346.db2.gz PHJTXHQMHQNBEI-PCLIKHOPSA-N 0 0 470.493 4.252 40 30 JIEBRN O=[N+]([O-])c1ccc(-n2cccc2C=NNc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)cc1 ZINC000408727827 570028449 /nfs/dbraw/zinc/02/84/49/570028449.db2.gz SFWJLFQYTGCENR-IMRQLAEWSA-N 0 0 491.515 4.348 40 30 JIEBRN COc1ccc(/C=N/c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)cc1[N+](=O)[O-] ZINC000408729060 570028610 /nfs/dbraw/zinc/02/86/10/570028610.db2.gz CLIYUNOVFBPXJP-BUVRLJJBSA-N 0 0 451.504 4.101 40 30 JIEBRN CCOc1cc([C@H]2NC(=S)N(C)C(C)=C2C(C)=O)c([N+](=O)[O-])cc1OCc1ccccc1 ZINC000408732140 570029446 /nfs/dbraw/zinc/02/94/46/570029446.db2.gz SRWKGHBKPNTIBU-JOCHJYFZSA-N 0 0 455.536 4.297 40 30 JIEBRN Cc1cc(C)c(S(=O)(=O)N(CCc2ccccc2)CC(=O)Nc2cccc(C#N)c2)c(C)c1 ZINC000226041370 570033714 /nfs/dbraw/zinc/03/37/14/570033714.db2.gz SDXHVLCNDUYALM-UHFFFAOYSA-N 0 0 461.587 4.356 40 30 JIEBRN COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1ccc(C2(C#N)CC2)cc1)c1ccccc1 ZINC000226049521 570034238 /nfs/dbraw/zinc/03/42/38/570034238.db2.gz BTDAJXCZDIPUCS-UHFFFAOYSA-N 0 0 475.570 4.393 40 30 JIEBRN COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(CC#N)cc2)C2CCCCC2)cc1Cl ZINC000226058567 570034965 /nfs/dbraw/zinc/03/49/65/570034965.db2.gz ACYBOJQFJBZGIW-UHFFFAOYSA-N 0 0 475.998 4.377 40 30 JIEBRN CCc1ccc(N=C2NC(=O)/C(=C/c3cc(Br)ccc3OCC(=O)OC)S2)cc1 ZINC000408759472 570036444 /nfs/dbraw/zinc/03/64/44/570036444.db2.gz FQFSUIMDPIQPCV-WQRHYEAKSA-N 0 0 475.364 4.455 40 30 JIEBRN N#CCc1ccc(NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2)cc1 ZINC000226084354 570036589 /nfs/dbraw/zinc/03/65/89/570036589.db2.gz DEYRLIRWNPVXSS-UHFFFAOYSA-N 0 0 455.923 4.224 40 30 JIEBRN COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1ccc(I)cc1 ZINC000408787645 570043458 /nfs/dbraw/zinc/04/34/58/570043458.db2.gz DAURVNHYRUXFIP-KRWDZBQOSA-N 0 0 457.267 4.033 40 30 JIEBRN COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1cc(OC)c(OCC#N)cc1Br ZINC000408790409 570043824 /nfs/dbraw/zinc/04/38/24/570043824.db2.gz WAENMUYVAODPIL-FQEVSTJZSA-N 0 0 495.329 4.101 40 30 JIEBRN C#CCOc1ccc(Br)cc1/C=C1\SC(=Nc2ccc([N+](=O)[O-])cc2)NC1=O ZINC000408815070 570050220 /nfs/dbraw/zinc/05/02/20/570050220.db2.gz RLPBKOXMZWTOST-BOPFTXTBSA-N 0 0 458.293 4.261 40 30 JIEBRN C#CCOc1c(Cl)cc([C@H]2NC(=S)N=C(c3ccccc3)C2C(=O)OCC)cc1OCC ZINC000408816799 570050786 /nfs/dbraw/zinc/05/07/86/570050786.db2.gz WQBKOLAHUPUVDF-OAQYLSRUSA-N 0 0 470.978 4.244 40 30 JIEBRN COc1cc(C2C3=C(CCCC3=O)N(C)C3=C2C(=O)CCC3)cc(I)c1OC ZINC000408898699 570067827 /nfs/dbraw/zinc/06/78/27/570067827.db2.gz 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40 30 JIEBRN C#CCOc1c(Cl)cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(OC)cc3)C2=O)cc1OC ZINC000409234882 570179240 /nfs/dbraw/zinc/17/92/40/570179240.db2.gz ADSWFFAYHZNGAC-XDHOZWIPSA-N 0 0 486.933 4.044 40 30 JIEBRN CCCN1C(=O)N/C(=C/c2ccc(OCc3ccccc3C#N)c(I)c2)C1=O ZINC000409236865 570180091 /nfs/dbraw/zinc/18/00/91/570180091.db2.gz GKSHICUDFCACCD-WOJGMQOQSA-N 0 0 487.297 4.045 40 30 JIEBRN C=CCOc1c(OCC)cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-] ZINC000409276550 570189893 /nfs/dbraw/zinc/18/98/93/570189893.db2.gz SQVBNYKHFFKTFM-UHFFFAOYSA-N 0 0 487.310 4.221 40 30 JIEBRN Cc1c(C=Nn2c(=O)c3cc(Br)ccc3nc2C(C)(C)C)c2ccccc2n1CC(N)=O ZINC000409279920 570190860 /nfs/dbraw/zinc/19/08/60/570190860.db2.gz AFCHSBYEJVJDEV-UHFFFAOYSA-N 0 0 494.393 4.087 40 30 JIEBRN Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)ccc1OCC(=O)OC(C)C ZINC000409280223 570190988 /nfs/dbraw/zinc/19/09/88/570190988.db2.gz ISJJANORRFUGSO-UHFFFAOYSA-N 0 0 492.757 4.333 40 30 JIEBRN CC[C@H](C)Oc1c(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cccc1[N+](=O)[O-] 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NEZNJSRYSIBVBD-JOCHJYFZSA-N 0 0 452.536 4.323 40 30 JIEBRN C=CC(C)(C)C(=O)Nc1c(CC=C(C)C)cc(CC=C(C)C)cc1C(=O)C[C@@H]1NC(=O)[C@H](C)NC1=O ZINC000225420772 291519638 /nfs/dbraw/zinc/51/96/38/291519638.db2.gz BEZYWXRRXAWBJG-CVDCTZTESA-N 0 0 493.648 4.431 40 30 biogenic,in-vitro JIEBRN CCOc1ccc(OCC)c(NC(=O)CSc2nc3cc4c(cc3cc2C#N)OCCO4)c1 ZINC000001355010 194100943 /nfs/dbraw/zinc/10/09/43/194100943.db2.gz OWUDHTQJFFJICN-UHFFFAOYSA-N 0 0 465.531 4.406 40 30 JIEBRN CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cccc(OCc2ccccc2)c1 ZINC000003631513 194344373 /nfs/dbraw/zinc/34/43/73/194344373.db2.gz IGDLSJVZSKVZCI-LAMXGVLKSA-N 0 0 489.568 4.442 40 30 JIEBRN COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCCC1)[C@H]2c1ccc(F)cc1 ZINC000004788134 194399273 /nfs/dbraw/zinc/39/92/73/194399273.db2.gz DZNITCGRXNMZGH-JEWAVWJGSA-N 0 0 455.526 4.315 40 30 JIEBRN COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCCC1)[C@H]2c1ccccc1[N+](=O)[O-] ZINC000004762404 194396278 /nfs/dbraw/zinc/39/62/78/194396278.db2.gz AHIZSWADHYMTBD-JEWAVWJGSA-N 0 0 482.533 4.084 40 30 JIEBRN CCOc1ccc([C@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@@H](C)C3)cc1 ZINC000004763940 194396740 /nfs/dbraw/zinc/39/67/40/194396740.db2.gz YJPKBJSWWPWJMR-GNOCETLISA-N 0 0 467.562 4.184 40 30 JIEBRN CCCOc1ccc([C@H]2C(C(=O)OCCOC(C)C)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@H](C)C3)cc1 ZINC000004766923 194397763 /nfs/dbraw/zinc/39/77/63/194397763.db2.gz VLIWKBAIGJRMMJ-UWSIMGETSA-N 0 0 499.604 4.057 40 30 JIEBRN COc1cccc([C@@H]2N(Cc3ccccc3)CC(=O)N2/N=C(\C)c2ccc([N+](=O)[O-])cc2)c1OC ZINC000059959494 195413955 /nfs/dbraw/zinc/41/39/55/195413955.db2.gz GVXYYNPWSNVIHZ-HNXXGLCESA-N 0 0 474.517 4.379 40 30 JIEBRN C/C(=N/N=C1\NC(=O)C[C@H](C(=O)Nc2ccc(Cl)c(Cl)c2)S1)c1ccc(F)cc1 ZINC000001261610 518450925 /nfs/dbraw/zinc/45/09/25/518450925.db2.gz KOOVDLRAOQVBOJ-RWLVMAKWSA-N 0 0 453.326 4.473 40 30 JIEBRN CC(N=Nc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCOCC1)c1ccc(C2CCCCC2)cc1 ZINC000033686458 518452974 /nfs/dbraw/zinc/45/29/74/518452974.db2.gz CCZCZSFNIGHGAG-BWAHOGKJSA-N 0 0 486.594 4.500 40 30 JIEBRN C/N=C1/S/C(=C/c2cc(OC)c(OCc3ccccc3C#N)cc2Br)C(=O)N1C ZINC000016137360 518571682 /nfs/dbraw/zinc/57/16/82/518571682.db2.gz ZDOCJKHODZHDNI-UTOXQPFPSA-N 0 0 472.364 4.440 40 30 JIEBRN C=CCN1C(=S)N(c2ccc(C(=O)OCC)cc2)C(=O)[C@H]1CC(=O)Nc1ccc(OCCC)cc1 ZINC000015307503 518853185 /nfs/dbraw/zinc/85/31/85/518853185.db2.gz KTJIBPMMDKGEQT-JOCHJYFZSA-N 0 0 495.601 4.169 40 30 JIEBRN C=CCOc1ccccc1/C=C1/SC(=O)N([C@@H](N2CCOCC2)C(Cl)(Cl)Cl)C1=O ZINC000020266035 519065602 /nfs/dbraw/zinc/06/56/02/519065602.db2.gz JRUJQYPMOHIOCL-OKACTXMXSA-N 0 0 477.797 4.316 40 30 JIEBRN C=CCn1c(Cc2ccc(Br)cc2)nnc1[S@@](=O)CC(=O)Nc1ccc(Cl)cc1 ZINC000035683081 519192256 /nfs/dbraw/zinc/19/22/56/519192256.db2.gz LIJDEHBUJMUTBZ-GDLZYMKVSA-N 0 0 493.814 4.217 40 30 JIEBRN CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccccc1Br ZINC000033834350 520210174 /nfs/dbraw/zinc/21/01/74/520210174.db2.gz HRXFYAMIXLHVJV-JLBUNGTFSA-N 0 0 476.367 4.015 40 30 JIEBRN CCN(CC)S(=O)(=O)c1ccc([N-][NH+]=Cc2sc(Nc3ccccc3)nc2Cl)nc1 ZINC000020987037 520798607 /nfs/dbraw/zinc/79/86/07/520798607.db2.gz VNWWLAKDTASWGB-LPYMAVHISA-N 0 0 465.004 4.412 40 30 JIEBRN CC1=C(C(=O)NCc2ccccc2)[C@H](c2cccc([N+](=O)[O-])c2)C2=C(N1)c1ccccc1C2=O ZINC000033695297 520799972 /nfs/dbraw/zinc/79/99/72/520799972.db2.gz AXKWGHCDHDGKTO-QHCPKHFHSA-N 0 0 451.482 4.480 40 30 JIEBRN CCCCOc1ccccc1[C@H]1C(C(=O)OCCOCC)=C(C)NC2=C1C(=O)[C@H](C(=O)OC)[C@@H](C)C2 ZINC000012320158 520916886 /nfs/dbraw/zinc/91/68/86/520916886.db2.gz PXZHVBDNQFBZRQ-YJGRUCBDSA-N 0 0 499.604 4.058 40 30 JIEBRN COc1cc(/C=N/NCc2c(Cl)cccc2Cl)cc(I)c1O ZINC000009195228 521989133 /nfs/dbraw/zinc/98/91/33/521989133.db2.gz PCJUVLOZLFDTHW-FBCYGCLPSA-N 0 0 451.091 4.436 40 30 JIEBRN COC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](c3cccs3)C2)[C@@H]1c1ccc(SC)cc1 ZINC000036037720 522885097 /nfs/dbraw/zinc/88/50/97/522885097.db2.gz UTYNTKQEIVSPJB-DQLDELGASA-N 0 0 483.611 4.404 40 30 JIEBRN Cc1ccc(CC(=O)N=C2S[C@H]3CS(=O)(=O)C[C@H]3N2c2c(Cl)cccc2Cl)cc1 ZINC000032503913 524243914 /nfs/dbraw/zinc/24/39/14/524243914.db2.gz STAQWONVCPXLFX-WEILNZSZSA-N 0 0 469.415 4.146 40 30 JIEBRN S=C(c1c(/N=C(/c2ccccc2)N2CCOCC2)sc2c1CCCC2)N1CCOCC1 ZINC000015239963 526386735 /nfs/dbraw/zinc/38/67/35/526386735.db2.gz YTUYPBNKXXHEDE-LVWGJNHUSA-N 0 0 455.649 4.045 40 30 JIEBRN O=C(CCc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cc(Cl)ccc1Cl ZINC000032639256 526606314 /nfs/dbraw/zinc/60/63/14/526606314.db2.gz ZCCIMUBLUOKRMF-OLRZEJHZSA-N 0 0 469.415 4.228 40 30 JIEBRN N#Cc1ccccc1COc1ccc(CN=Nc2ccc([N+](=O)[O-])cn2)cc1I ZINC000033686806 526737070 /nfs/dbraw/zinc/73/70/70/526737070.db2.gz PVQGNMPLIGWXSV-MYKKPKGFSA-N 0 0 499.268 4.491 40 30 JIEBRN O=C(Cc1ccccc1)NN1C(=O)/C(=C/c2ccc([N+](=O)[O-])cc2)S/C1=N\c1ccccc1 ZINC000016958281 527281884 /nfs/dbraw/zinc/28/18/84/527281884.db2.gz KBMDSGSRUDPRRF-PSYZWBJOSA-N 0 0 458.499 4.473 40 30 JIEBRN CCCCCCCCCCCCN1CN=C(NS(=O)(=O)c2ccc(OC)c(OC)c2)NC1 ZINC000102348040 534984053 /nfs/dbraw/zinc/98/40/53/534984053.db2.gz LHJUBTWVFMSKDL-UHFFFAOYSA-N 0 0 468.664 4.079 40 30 JIEBRN O=S(=O)(OCCCCCOS(=O)(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1 ZINC000001665736 553982091 /nfs/dbraw/zinc/98/20/91/553982091.db2.gz LPZVOMPCGNTFEF-UHFFFAOYSA-N 0 0 453.365 4.275 40 30 JIEBRN COc1ccc(C(=O)/C=C/c2ccc(OCC(=O)N3CCN(c4ccccc4)CC3)cc2)cc1 ZINC000005732773 554493198 /nfs/dbraw/zinc/49/31/98/554493198.db2.gz AFCHMPVIQWGBKF-CXUHLZMHSA-N 0 0 456.542 4.319 40 30 JIEBRN CCc1ccc(S(=O)(=O)/N=C2/S/C(=C\c3ccc4ccccc4n3)C(=O)N2CC)cc1 ZINC000008834148 554731749 /nfs/dbraw/zinc/73/17/49/554731749.db2.gz HFGHPLBUAQODRE-VLYZUMCXSA-N 0 0 451.573 4.478 40 30 JIEBRN C=CCN1C(=O)/C(=C/c2cccc(OC)c2)S/C1=N/S(=O)(=O)c1ccc(Cl)s1 ZINC000008834179 554731995 /nfs/dbraw/zinc/73/19/95/554731995.db2.gz VNSDQYDPQHZMRW-XPJCEGBQSA-N 0 0 454.982 4.257 40 30 JIEBRN CC(N=Nc1nc(Nc2cccc(Br)c2)nc(N2CCOCC2)n1)c1ccccc1 ZINC000008872749 554769559 /nfs/dbraw/zinc/76/95/59/554769559.db2.gz ZZIVMMQLWZAZDE-DICXZTSXSA-N 0 0 468.359 4.050 40 30 JIEBRN CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)NCc5cccnc5)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000008918623 554815290 /nfs/dbraw/zinc/81/52/90/554815290.db2.gz OBCHLPCJLOFDIN-WJLDUAMLSA-N 0 0 493.648 4.353 40 30 JIEBRN CCN1C(=O)/C(=C2/Sc3ccc(OC)cc3N2C)S/C1=N\c1ccc2c(c1)OCCO2 ZINC000013475631 555402877 /nfs/dbraw/zinc/40/28/77/555402877.db2.gz OOIZNOPOZOZBRI-BEIQUOEZSA-N 0 0 455.561 4.460 40 30 JIEBRN N#CCc1ccc(NC(=O)[C@@H]2CN(S(=O)(=O)c3ccc(Cl)cc3)c3ccccc3O2)cc1 ZINC000013682330 555575864 /nfs/dbraw/zinc/57/58/64/555575864.db2.gz VRGKIBVMHAJWIF-QFIPXVFZSA-N 0 0 467.934 4.001 40 30 JIEBRN CCOc1ccc(NC(=O)CCSc2nnc(NN=C(C)c3ccc(OC)cc3)[nH]2)cc1 ZINC000020176782 555682558 /nfs/dbraw/zinc/68/25/58/555682558.db2.gz SBDWUVWIEDLHTR-MFKUBSTISA-N 0 0 454.556 4.169 40 30 JIEBRN C=CCNC(=O)c1ccccc1NC(=O)c1ccc(CN(c2cccc(Cl)c2)S(C)(=O)=O)cc1 ZINC000010331940 555687994 /nfs/dbraw/zinc/68/79/94/555687994.db2.gz QXINKTKAAWTJLH-UHFFFAOYSA-N 0 0 498.004 4.474 40 30 JIEBRN C=CCn1c(COc2ccc(CC)cc2)nnc1SCC(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000014133384 555701484 /nfs/dbraw/zinc/70/14/84/555701484.db2.gz DATSLWQOMLPGET-UHFFFAOYSA-N 0 0 453.524 4.245 40 30 JIEBRN C=CCn1c(CNC(=O)c2ccc(Cl)cc2Cl)nnc1SCC(=O)Nc1ccccc1 ZINC000014134132 555702171 /nfs/dbraw/zinc/70/21/71/555702171.db2.gz YPESWMGDGDPTCA-UHFFFAOYSA-N 0 0 476.389 4.432 40 30 JIEBRN O=CC12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3cccc(Br)c3)C(=O)[C@H]12 ZINC000014135042 555703047 /nfs/dbraw/zinc/70/30/47/555703047.db2.gz NJFVKMWDAQITBB-LQDNNDEMSA-N 0 0 458.311 4.199 40 30 JIEBRN COc1ccc(Cl)cc1NC(=O)CSc1nnc(NN=Cc2cccc(Cl)c2)[nH]1 ZINC000020258759 555744419 /nfs/dbraw/zinc/74/44/19/555744419.db2.gz CMDMWNLTMMZYNY-ZVBGSRNCSA-N 0 0 451.339 4.297 40 30 JIEBRN COc1ccc(CCN2C(=O)C(O)=C(C(=O)c3cccs3)[C@@H]2c2ccccc2[N+](=O)[O-])cc1OC ZINC000015920269 556067637 /nfs/dbraw/zinc/06/76/37/556067637.db2.gz YVIUUMHLVZEYKS-QFIPXVFZSA-N 0 0 494.525 4.495 40 30 JIEBRN COc1ccc(CCN2C(=O)C(O)=C(C(=O)c3ccc(F)cc3)[C@H]2c2ccc(O)cc2)cc1OC ZINC000015920306 556067800 /nfs/dbraw/zinc/06/78/00/556067800.db2.gz BURPRNBAZGKDFB-XMMPIXPASA-N 0 0 477.488 4.370 40 30 JIEBRN COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(C)=O)[C@@H]3c3ccc(Br)cc3)c2c1 ZINC000015920411 556068464 /nfs/dbraw/zinc/06/84/64/556068464.db2.gz KXQYWGSNUJLVOD-NRFANRHFSA-N 0 0 469.335 4.466 40 30 JIEBRN C=CCNC(=O)c1ccccc1NC(=O)c1ccc(C)c(S(=O)(=O)Nc2ccc(C)cc2)c1 ZINC000027390712 556277735 /nfs/dbraw/zinc/27/77/35/556277735.db2.gz NLSAMYZXJSYLFA-UHFFFAOYSA-N 0 0 463.559 4.272 40 30 JIEBRN CCC(CC)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OCc2ccccc2)cc1 ZINC000032508185 556442882 /nfs/dbraw/zinc/44/28/82/556442882.db2.gz DMRHJHPJMDFCRP-ORQAUUSJSA-N 0 0 472.632 4.303 40 30 JIEBRN CC(C)CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cc(C(F)(F)F)ccc1Cl ZINC000032634932 556456219 /nfs/dbraw/zinc/45/62/19/556456219.db2.gz NCINXEBBBXZWJH-OBVRQNTFSA-N 0 0 454.923 4.006 40 30 JIEBRN O=C(/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1Cl)c1ccccc1 ZINC000032639290 556457996 /nfs/dbraw/zinc/45/79/96/556457996.db2.gz HALYMXAFKNAJBP-WYTBLWCZSA-N 0 0 485.812 4.018 40 30 JIEBRN COc1ccc(/N=C/c2ccc(N3CCN(Cc4ccc5c(c4)OCO5)CC3)c([N+](=O)[O-])c2)cc1 ZINC000059488830 569605571 /nfs/dbraw/zinc/60/55/71/569605571.db2.gz UIEMNSVEOXMEJJ-JVWAILMASA-N 0 0 474.517 4.405 40 30 JIEBRN C/C(=N\N1C(=O)CN(Cc2ccccc2)[C@@H]1c1ccc2c(c1)OCO2)c1ccc([N+](=O)[O-])cc1 ZINC000059566478 569606945 /nfs/dbraw/zinc/60/69/45/569606945.db2.gz BZLKKQRCGSPWGB-AUXZNKLVSA-N 0 0 458.474 4.091 40 30 JIEBRN CCn1c(SCC(=O)Nc2sc(C(C)=O)c(C)c2C#N)nnc1-c1cc(OC)cc(OC)c1 ZINC000033385370 569625539 /nfs/dbraw/zinc/62/55/39/569625539.db2.gz CJEDJDVYJJMRFX-UHFFFAOYSA-N 0 0 485.591 4.157 40 30 JIEBRN C=CCn1c(COc2cccc(C)c2)nnc1SCC(=O)Nc1cccc(C(=O)OCC)c1 ZINC000033655481 569629794 /nfs/dbraw/zinc/62/97/94/569629794.db2.gz FKBDVPLRLPHRSA-UHFFFAOYSA-N 0 0 466.563 4.259 40 30 JIEBRN 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COc1cc(/C=C/C(=O)ON2C(=O)CCC2=O)cc(Br)c1OCc1ccccc1Cl ZINC000097942989 569746127 /nfs/dbraw/zinc/74/61/27/569746127.db2.gz JLLBNGQMIQHQHU-RMKNXTFCSA-N 0 0 494.725 4.311 40 30 JIEBRN CN(/N=C/c1cccc([N+](=O)[O-])c1)C(c1cccc([N+](=O)[O-])c1)N(C)/N=C\c1cccc([N+](=O)[O-])c1 ZINC000100375076 569758380 /nfs/dbraw/zinc/75/83/80/569758380.db2.gz RJGNNUPFTXYNBR-QTCLYGBFSA-N 0 0 491.464 4.342 40 30 JIEBRN C[C@@H]1C[C@H](C)CN(c2oc(-c3ccc(S(=O)(=O)N4CCc5ccccc5C4)cc3)nc2C#N)C1 ZINC000036628007 569778872 /nfs/dbraw/zinc/77/88/72/569778872.db2.gz SCDYBQAAZWCZHO-KDURUIRLSA-N 0 0 476.602 4.443 40 30 JIEBRN CCOc1ccc(/C=C/c2nc(C#N)c(N3CCN(C(=O)c4cccc(OC)c4)CC3)o2)cc1 ZINC000036629154 569779299 /nfs/dbraw/zinc/77/92/99/569779299.db2.gz CXMUXZZHGDGEPL-FMIVXFBMSA-N 0 0 458.518 4.086 40 30 JIEBRN CC(C)c1ccc(N2C(=NC(=O)Cc3ccc(Cl)cc3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000101302331 569790515 /nfs/dbraw/zinc/79/05/15/569790515.db2.gz OPKWLDODSRWIPU-FDYMNBFWSA-N 0 0 463.024 4.308 40 30 JIEBRN 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570152472 /nfs/dbraw/zinc/15/24/72/570152472.db2.gz ZGUDBPHVWHXKPF-LJQANCHMSA-N 0 0 460.418 4.475 40 30 JIEBRN C=CCc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(OC)cc3)C2=O)cc(OC)c1OC ZINC000409166389 570153427 /nfs/dbraw/zinc/15/34/27/570153427.db2.gz DDRTWPOCXARDIO-MOSHPQCFSA-N 0 0 468.531 4.116 40 30 JIEBRN COc1ccccc1N1C(=O)/C(=C/c2cn(Cc3ccccc3C#N)c3ccccc23)C(=O)[N-]C1=S ZINC000409167416 570153664 /nfs/dbraw/zinc/15/36/64/570153664.db2.gz JYVPQIOGUKZUIW-HYARGMPZSA-N 0 0 492.560 4.401 40 30 JIEBRN C=CCOc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc4c(c3)OCCO4)C2=O)cc1OCC ZINC000409206049 570167208 /nfs/dbraw/zinc/16/72/08/570167208.db2.gz HBTADDIBZDLXEI-LPYMAVHISA-N 0 0 496.541 4.096 40 30 JIEBRN CCOc1cc(/C=C2/S/C(=N\C(C)C)N(C(C)C)C2=O)cc(Cl)c1OCC(=O)OC ZINC000409212484 570170534 /nfs/dbraw/zinc/17/05/34/570170534.db2.gz MQPZLOXZSHTBPC-HLNFITAXSA-N 0 0 454.976 4.380 40 30 JIEBRN C#CCOc1c(C=C2SC(=O)N(CC(=O)c3ccccc3)C2=O)cc(Br)cc1OC ZINC000409219568 570173935 /nfs/dbraw/zinc/17/39/35/570173935.db2.gz NZKJVNKSTUYECK-YBFXNURJSA-N 0 0 486.343 4.389 40 30 JIEBRN C#CCOc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(F)c(Cl)c3)C2=O)cc1OC ZINC000409220322 570174046 /nfs/dbraw/zinc/17/40/46/570174046.db2.gz WTSVBDCAHHPMDV-GRSHGNNSSA-N 0 0 474.897 4.175 40 30 JIEBRN C#CCOc1c(Br)cc(C=C2SC(=O)N(CC(=O)c3ccccc3)C2=O)cc1OC ZINC000409223652 570175247 /nfs/dbraw/zinc/17/52/47/570175247.db2.gz JBRHFMQOCSJCOL-UNOMPAQXSA-N 0 0 486.343 4.389 40 30 JIEBRN CCOc1cc(C2C3=C(CC(C)(C)CC3=O)N(C)C3=C2C(=O)CC(C)(C)C3)ccc1OCC(N)=O ZINC000409223979 570175403 /nfs/dbraw/zinc/17/54/03/570175403.db2.gz JPIZBPKSBNTGIT-UHFFFAOYSA-N 0 0 480.605 4.265 40 30 JIEBRN C#CCOc1cc(N(C)C)ccc1C=Nn1c(=O)c2cc(Br)ccc2nc1C(C)C ZINC000409280616 570191087 /nfs/dbraw/zinc/19/10/87/570191087.db2.gz BUCXXCMFYOGFER-UHFFFAOYSA-N 0 0 467.367 4.243 40 30 JIEBRN CCOC(=O)[C@H](C)Oc1cccc(C=Nn2c(=O)c3cc(Br)ccc3nc2C(C)C)c1 ZINC000409287126 570192862 /nfs/dbraw/zinc/19/28/62/570192862.db2.gz SLAAIWXKKIGRNF-HNNXBMFYSA-N 0 0 486.366 4.495 40 30 JIEBRN CC(=O)Oc1ccc2ccccc2c1C=Nn1c(C)nc2ccc(Br)cc2c1=O ZINC000409287292 570192889 /nfs/dbraw/zinc/19/28/89/570192889.db2.gz SYNLGSRVELXBAT-UHFFFAOYSA-N 0 0 450.292 4.428 40 30 JIEBRN COCCn1c(C)cc(C=Nn2c(=O)c3cc(Br)ccc3nc2C(C)(C)C)c1C ZINC000409290536 570193729 /nfs/dbraw/zinc/19/37/29/570193729.db2.gz UHGPLJZUHXAHMS-UHFFFAOYSA-N 0 0 459.388 4.403 40 30 JIEBRN CCOc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc(Br)c1O ZINC000409292796 570194423 /nfs/dbraw/zinc/19/44/23/570194423.db2.gz VQBXMMZSYYIDFK-UHFFFAOYSA-N 0 0 481.144 4.216 40 30 JIEBRN COc1ccc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1Br ZINC000409294247 570194836 /nfs/dbraw/zinc/19/48/36/570194836.db2.gz ARDBARZHUDNOBN-UHFFFAOYSA-N 0 0 451.118 4.121 40 30 JIEBRN COC(=O)[C@H](C)Oc1ccc(C=Nn2c(=O)c3cc(Br)ccc3nc2C(C)(C)C)cc1 ZINC000409295785 570195205 /nfs/dbraw/zinc/19/52/05/570195205.db2.gz GCPGQDGPGSEHEZ-AWEZNQCLSA-N 0 0 486.366 4.279 40 30 JIEBRN C#CCOc1cc(N(C)C)ccc1C=Nn1c(=O)c2cc(Br)ccc2nc1C(C)(C)C ZINC000409302940 570197253 /nfs/dbraw/zinc/19/72/53/570197253.db2.gz FYCDMOIDNUNGCX-UHFFFAOYSA-N 0 0 481.394 4.417 40 30 JIEBRN COc1cccc(C=Nn2c(=O)c3cc(Br)ccc3nc2C(C)(C)C)c1OC(C)=O ZINC000409305795 570197878 /nfs/dbraw/zinc/19/78/78/570197878.db2.gz OKWHYMDPXVZXAR-UHFFFAOYSA-N 0 0 472.339 4.273 40 30 JIEBRN CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OC)c1OC(C)=O ZINC000409317365 570200481 /nfs/dbraw/zinc/20/04/81/570200481.db2.gz PGYRFCHNZGRMIW-ZDUSSCGKSA-N 0 0 472.339 4.489 40 30 JIEBRN CC(C)(C)C1=C[C@](O)(C(F)(F)C(F)(F)C(F)(F)F)N(C(=O)COc2ccc([N+](=O)[O-])cc2)N1 ZINC000408563951 570202325 /nfs/dbraw/zinc/20/23/25/570202325.db2.gz SQJBAOJRPOEWEO-HNNXBMFYSA-N 0 0 489.344 4.130 40 30 JIEBRN C#CCOc1c(Cl)cc([C@@H](C[N+](=O)[O-])Sc2nnc(C)n2-c2ccc(F)cc2)cc1OC ZINC000408569593 570204509 /nfs/dbraw/zinc/20/45/09/570204509.db2.gz JTHOPTUHGQPPQH-LJQANCHMSA-N 0 0 476.917 4.499 40 30 JIEBRN COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCCC1)[C@H]2c1ccccc1OC ZINC000004765451 194396912 /nfs/dbraw/zinc/39/69/12/194396912.db2.gz PDILVYXZBCURLS-YCASGBEESA-N 0 0 467.562 4.184 40 30 JIEBRN COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@H]2c1ccc(Cl)cc1 ZINC000004764836 194396937 /nfs/dbraw/zinc/39/69/37/194396937.db2.gz VGRIELWVEQPBKX-WHIIXXIBSA-N 0 0 457.954 4.439 40 30 JIEBRN COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCCCC1)[C@@H]2c1ccc(O)c(OC)c1 ZINC000004786721 194398820 /nfs/dbraw/zinc/39/88/20/194398820.db2.gz JHOZIYWWANHHPC-AMOXOZGRSA-N 0 0 497.588 4.280 40 30 JIEBRN C=CCc1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)cc(OCC)c1OCc1ccc(C)cc1 ZINC000059139988 195393071 /nfs/dbraw/zinc/39/30/71/195393071.db2.gz BUXIUWAGALRPLL-UHFFFAOYSA-N 0 0 464.587 4.300 40 30 JIEBRN C=CCc1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)cc(OCC)c1OCc1ccc(F)cc1 ZINC000059139986 195393189 /nfs/dbraw/zinc/39/31/89/195393189.db2.gz OFIBCIVJEDDKAK-UHFFFAOYSA-N 0 0 468.550 4.131 40 30 JIEBRN CCCNC(=O)c1ccc(/N=C2/c3ccccc3N(CN3CCc4ccccc4C3)C2=O)cc1 ZINC000059256632 195396539 /nfs/dbraw/zinc/39/65/39/195396539.db2.gz FBZQTCFWVRKPKB-BXVZCJGGSA-N 0 0 452.558 4.310 40 30 JIEBRN O=[N+]([O-])c1cc(S(=O)(=O)N2CCOCC2)ccc1N=NC1CCCC[C@H]1C1CCCCC1 ZINC000059379925 195398410 /nfs/dbraw/zinc/39/84/10/195398410.db2.gz JQCGBRMYBRCBHD-YFJJEWJYSA-N 0 0 464.588 4.154 40 30 JIEBRN C/C(=N\N1C(=O)CN(Cc2ccccc2)[C@@H]1c1ccc(N(C)C)cc1)c1ccc([N+](=O)[O-])cc1 ZINC000059959547 195413964 /nfs/dbraw/zinc/41/39/64/195413964.db2.gz OMQGCWLUBPMVTR-GUKAZZPRSA-N 0 0 457.534 4.428 40 30 JIEBRN C=C1[C@H]([C@@]2(C)C=CC(=O)C(C)(C)[C@H]2CC(=O)OC)CC[C@]2(C)[C@H](c3ccoc3)OC(=O)[C@H]3O[C@]132 ZINC000013359415 518668621 /nfs/dbraw/zinc/66/86/21/518668621.db2.gz BFUCTROUWLSVBH-REWQOFPNSA-N 0 0 468.546 4.338 40 30 JIEBRN C=CCN(Cc1nc(-c2ccc(Cl)cc2)no1)S(=O)(=O)c1cc(Cl)ccc1OC ZINC000022256639 518798100 /nfs/dbraw/zinc/79/81/00/518798100.db2.gz UXWNOKMJPIFYPK-UHFFFAOYSA-N 0 0 454.335 4.429 40 30 JIEBRN C=CCN1C(=S)N(c2ccc(C(=O)OCC)cc2)C(=O)[C@@H]1CC(=O)Nc1ccc(OCCC)cc1 ZINC000015307497 518853146 /nfs/dbraw/zinc/85/31/46/518853146.db2.gz KTJIBPMMDKGEQT-QFIPXVFZSA-N 0 0 495.601 4.169 40 30 JIEBRN CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccccc1Br ZINC000020561351 520208774 /nfs/dbraw/zinc/20/87/74/520208774.db2.gz HRXFYAMIXLHVJV-OYYNGEPBSA-N 0 0 476.367 4.015 40 30 JIEBRN CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OCC)[C@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccsc1 ZINC000009993468 520501075 /nfs/dbraw/zinc/50/10/75/520501075.db2.gz LKCOLLWZSDNVNP-PMOQBDJRSA-N 0 0 495.597 4.471 40 30 JIEBRN CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OCC)[C@@H](c3ccccc3)C2)[C@@H]1c1cccs1 ZINC000037223945 520501707 /nfs/dbraw/zinc/50/17/07/520501707.db2.gz WRNJHSXRDSYLPA-FRGLQRNOSA-N 0 0 465.571 4.462 40 30 JIEBRN CC1=C(C(=O)NCc2ccccc2)[C@@H](c2ccccc2[N+](=O)[O-])C2=C(N1)c1ccccc1C2=O ZINC000035183275 520800258 /nfs/dbraw/zinc/80/02/58/520800258.db2.gz XYGQTZZDLYXSKU-HSZRJFAPSA-N 0 0 451.482 4.480 40 30 JIEBRN CCOc1ccc([C@H]2C(C(=O)O[C@H](C)CC)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@@H](C)C3)cc1OC ZINC000020562150 521265609 /nfs/dbraw/zinc/26/56/09/521265609.db2.gz WEZMTGIXTGJHGJ-ORUILCKDSA-N 0 0 485.577 4.049 40 30 JIEBRN CCC(CC)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cc(C(F)(F)F)ccc1Cl ZINC000032634941 521481292 /nfs/dbraw/zinc/48/12/92/521481292.db2.gz CNRYQCAGPNDUEL-HKKHXYRBSA-N 0 0 468.950 4.396 40 30 JIEBRN CCOc1ccccc1[C@H]1C(C(=O)O[C@@H](C)CC)=C(C)NC2=C1C(=O)[C@@H](C(=O)OC)[C@@H](C)C2 ZINC000019727571 521590206 /nfs/dbraw/zinc/59/02/06/521590206.db2.gz FONXOOKAIPWHAR-AAOZFHDLSA-N 0 0 455.551 4.040 40 30 JIEBRN CN(C)c1ccc(CN=Nc2nc(Nc3ccc([N+](=O)[O-])cc3)nc(N3CCCCCC3)n2)cc1 ZINC000014920068 522135398 /nfs/dbraw/zinc/13/53/98/522135398.db2.gz CYZOBMZMFDZJCN-KOEQRZSOSA-N 0 0 475.557 4.416 40 30 JIEBRN COc1cc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCc2ccc(OC)c(OC)c2)ccc1O ZINC000006240087 522955150 /nfs/dbraw/zinc/95/51/50/522955150.db2.gz BPTAKIUITIAHRS-VWLOTQADSA-N 0 0 489.524 4.239 40 30 JIEBRN COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)Nc1ccccc1N[C@H]2c1cc(Br)c(O)c(OC)c1 ZINC000009762434 523942901 /nfs/dbraw/zinc/94/29/01/523942901.db2.gz CFTYILRFCDYAMM-WLJAHRKQSA-N 0 0 487.350 4.394 40 30 JIEBRN 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)CCC1CCCC1 ZINC000004097470 525355186 /nfs/dbraw/zinc/35/51/86/525355186.db2.gz DLVOSEUFIRPIRM-KAQKJVHQSA-N 0 0 486.649 4.303 40 30 in-man JIEBRN COc1ccc([N+](=O)[O-])cc1-c1ccc(C=NN=c2nc(Nc3ccc(F)cc3)[nH]c(N(C)C)n2)o1 ZINC000006878726 554560471 /nfs/dbraw/zinc/56/04/71/554560471.db2.gz WJVSURWVTLZTLI-DHRITJCHSA-N 0 0 492.471 4.443 40 30 JIEBRN C=CCc1c2c3ccnc4c3n(c2ccc1OCC(=O)NCc1ccccn1)c(=O)c1ccccc14 ZINC000008764547 554665111 /nfs/dbraw/zinc/66/51/11/554665111.db2.gz RGOXGSHXHPEEMS-UHFFFAOYSA-N 0 0 474.520 4.411 40 30 biogenic JIEBRN Cc1ccc(NC(=O)CC2S/C(=N/S(=O)(=O)c3ccc(F)cc3)N(c3ccccc3)C2=O)cc1 ZINC000008834202 554732055 /nfs/dbraw/zinc/73/20/55/554732055.db2.gz WRTSMNGHPZCZAZ-BPMVYWJCSA-N 0 0 497.573 4.356 40 30 JIEBRN COC(=O)[C@]1(C#N)[C@H]2C=Cc3ccccc3N2[C@H](C(=O)Nc2ccccc2)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000008974844 554846275 /nfs/dbraw/zinc/84/62/75/554846275.db2.gz DYIKFHWQXJRIJE-MEWSVHOLSA-N 0 0 494.507 4.284 40 30 JIEBRN COc1ccc(C(=O)N2CCN(CCOc3ccc(/C=C/C(=O)c4ccccc4)cc3)CC2)cc1 ZINC000013406675 555396652 /nfs/dbraw/zinc/39/66/52/555396652.db2.gz RXWHMDVHONTTHX-CXUHLZMHSA-N 0 0 470.569 4.428 40 30 JIEBRN C=CCOc1c(Br)c(Br)c([C@H]2NC(=O)NC(C)=C2C(C)=O)cc1OC ZINC000013915164 555646994 /nfs/dbraw/zinc/64/69/94/555646994.db2.gz CRLJNEAPBBHJMD-OAHLLOKOSA-N 0 0 474.149 4.002 40 30 JIEBRN CCOC(=O)c1ccc(-n2c(C)cc(/C=N/NCc3ccc(OC)c(OC)c3)c2C)cc1[N+](=O)[O-] ZINC000020196275 555695836 /nfs/dbraw/zinc/69/58/36/555695836.db2.gz DYXQUTBVWLUOFN-JFLMPSFJSA-N 0 0 480.521 4.320 40 30 JIEBRN C=CCn1c(CNC(=O)c2ccc(Cl)cc2Cl)nnc1SCC(=O)NC1CCCCC1 ZINC000014134159 555702109 /nfs/dbraw/zinc/70/21/09/555702109.db2.gz VMUCLVLFMSBSSP-UHFFFAOYSA-N 0 0 482.437 4.242 40 30 JIEBRN N#Cc1c(N)nc(S[C@H]2CC(=O)N(c3ccc(Cl)cc3)C2=O)c(C#N)c1-c1ccccc1 ZINC000015303848 555894338 /nfs/dbraw/zinc/89/43/38/555894338.db2.gz ARHCCYFDHCYEJO-SFHVURJKSA-N 0 0 459.918 4.152 40 30 JIEBRN CCOC(=O)/C(=N\Nc1cc(Cl)ccc1Cl)N1CCN(c2ccccc2OC)CC1 ZINC000012559791 556050760 /nfs/dbraw/zinc/05/07/60/556050760.db2.gz WYCPTMVJXCARIL-LKUDQCMESA-N 0 0 451.354 4.113 40 30 JIEBRN CC(N=Nc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCOCC1)c1ccc(C2CCCCC2)cc1 ZINC000012561433 556054755 /nfs/dbraw/zinc/05/47/55/556054755.db2.gz CCZCZSFNIGHGAG-XIEYBQDHSA-N 0 0 486.594 4.500 40 30 JIEBRN COc1ccc(CCN2C(=O)C(O)=C(C(=O)c3ccco3)[C@H]2c2ccccc2OC)cc1OC ZINC000015920276 556067572 /nfs/dbraw/zinc/06/75/72/556067572.db2.gz FUZHFEOFLYOXOT-HSZRJFAPSA-N 0 0 463.486 4.126 40 30 JIEBRN COc1ccc(CCN2C(=O)C(O)=C(C(=O)c3ccco3)[C@@H]2c2ccccc2OC)cc1OC ZINC000015920275 556067623 /nfs/dbraw/zinc/06/76/23/556067623.db2.gz FUZHFEOFLYOXOT-QHCPKHFHSA-N 0 0 463.486 4.126 40 30 JIEBRN COc1ccc(CCN2C(=O)C(O)=C(C(=O)c3ccco3)[C@@H]2c2ccc(OC)c(OC)c2)cc1OC ZINC000015920295 556067645 /nfs/dbraw/zinc/06/76/45/556067645.db2.gz AGSQOESLLHLCQX-DEOSSOPVSA-N 0 0 493.512 4.135 40 30 JIEBRN Cc1ccccc1NC(=O)Cc1csc(NN=C2NC(=O)C(=Cc3cccc([N+](=O)[O-])c3)S2)n1 ZINC000016958325 556189229 /nfs/dbraw/zinc/18/92/29/556189229.db2.gz RPLXSTBXRCHYRF-ZDLGFXPLSA-N 0 0 494.558 4.128 40 30 JIEBRN Cc1cc(C)nc(N=C(NCCc2c[nH]c3ccc(Cl)cc23)NS(=O)(=O)c2ccccc2)n1 ZINC000018063655 556281892 /nfs/dbraw/zinc/28/18/92/556281892.db2.gz LRRYGCBEBJZKKP-UHFFFAOYSA-N 0 0 482.997 4.217 40 30 JIEBRN CCOc1ccc([C@@H]2C(C(=O)O[C@@H](C)CC)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@@H](C)C3)cc1 ZINC000019727322 556362252 /nfs/dbraw/zinc/36/22/52/556362252.db2.gz ZPGIEKONTDXIEL-RIYHHTFRSA-N 0 0 455.551 4.040 40 30 JIEBRN COc1ccc(/N=C2/NC(=O)/C(=C\c3ccc(OC)c(I)c3)S2)cc1 ZINC000032106956 556418199 /nfs/dbraw/zinc/41/81/99/556418199.db2.gz CAAOOYGXGLSMGD-MHWRWJLKSA-N 0 0 466.300 4.200 40 30 JIEBRN Cc1ccc(CC(=O)N=C2S[C@H]3CS(=O)(=O)C[C@@H]3N2c2c(Cl)cccc2Cl)cc1 ZINC000032503909 556437978 /nfs/dbraw/zinc/43/79/78/556437978.db2.gz STAQWONVCPXLFX-VDJQIKDNSA-N 0 0 469.415 4.146 40 30 JIEBRN O=C(/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Oc2ccccc2)cc1)c1ccccc1 ZINC000032504242 556438565 /nfs/dbraw/zinc/43/85/65/556438565.db2.gz JBGMSSDQHBZTAX-LYZDYTFKSA-N 0 0 464.568 4.394 40 30 JIEBRN Cc1cccc(CC(=O)N=C2S[C@@H]3CS(=O)(=O)C[C@H]3N2c2cccc(Cl)c2Cl)c1 ZINC000032506587 556440327 /nfs/dbraw/zinc/44/03/27/556440327.db2.gz IYOLKACRGCGFMX-WDQZEOHESA-N 0 0 469.415 4.146 40 30 JIEBRN Cc1ccc(CC(=O)N=C2S[C@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(Cl)c(Cl)c2)cc1 ZINC000032507378 556441202 /nfs/dbraw/zinc/44/12/02/556441202.db2.gz UBUMAKSJZNDDIU-PKBLUPHSSA-N 0 0 469.415 4.146 40 30 JIEBRN C=CCn1c(Cc2ccc(OC)cc2)nnc1SCC(=O)Nc1ccc(OC)c(Cl)c1 ZINC000032604017 556450062 /nfs/dbraw/zinc/45/00/62/556450062.db2.gz MYHLMLVGQUKFNW-UHFFFAOYSA-N 0 0 458.971 4.456 40 30 JIEBRN O=C(CCc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)cc1Cl ZINC000032634705 556455870 /nfs/dbraw/zinc/45/58/70/556455870.db2.gz HODZTDGDDJUWTH-PKBLUPHSSA-N 0 0 469.415 4.228 40 30 JIEBRN O=C(/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)c(C(F)(F)F)c1)c1ccccc1 ZINC000032639400 556458255 /nfs/dbraw/zinc/45/82/55/556458255.db2.gz AVEDSXRXYHYZSU-AGYQNBTNSA-N 0 0 474.913 4.274 40 30 JIEBRN CN1c2ccccc2C(C)(C)/C1=C/C(=O)COC(=O)[C@H]1CS[C@]2(c3ccc(F)cc3)CCC(=O)N12 ZINC000032945215 556560261 /nfs/dbraw/zinc/56/02/61/556560261.db2.gz YCARWJHVJIGQKZ-GVTOCRCJSA-N 0 0 494.588 4.140 40 30 JIEBRN CN(C)c1ccc(CN=Nc2nc(Nc3ccccc3)nc(N3CCCC3)n2)cc1Br ZINC000059418363 569603314 /nfs/dbraw/zinc/60/33/14/569603314.db2.gz VACYKHHVBNVTQZ-BUVRLJJBSA-N 0 0 481.402 4.490 40 30 JIEBRN C=CCOc1ccccc1/C=c1\sc2n(c1=O)[C@H](c1ccc(Cl)cc1)C(C(=O)OCC)=C(C)N=2 ZINC000059418478 569603391 /nfs/dbraw/zinc/60/33/91/569603391.db2.gz RLZFYPRWBUTCKK-FQWPPLDYSA-N 0 0 495.000 4.017 40 30 JIEBRN COc1ccc([C@H]2N(Cc3ccccc3)CC(=O)N2/N=C(\C)c2ccc([N+](=O)[O-])cc2)c(OC)c1 ZINC000059566452 569606906 /nfs/dbraw/zinc/60/69/06/569606906.db2.gz BGPKKRVZBATEHF-UPJKQUEQSA-N 0 0 474.517 4.379 40 30 JIEBRN C[C@@H]1CCCCN1c1nc(=NN=Cc2cc3c(cc2[N+](=O)[O-])OCO3)nc(Nc2ccccc2F)[nH]1 ZINC000059639371 569607265 /nfs/dbraw/zinc/60/72/65/569607265.db2.gz SRTPWXCTVZNTQP-KWRYHKOTSA-N 0 0 494.487 4.216 40 30 JIEBRN C=CCn1c(SCC(=O)Nc2cccc(Cl)c2)nnc1[C@@H](C)NC(=O)c1ccc(OC)cc1 ZINC000033613735 569628794 /nfs/dbraw/zinc/62/87/94/569628794.db2.gz CMFPWPGCAXLVOA-OAHLLOKOSA-N 0 0 485.997 4.348 40 30 JIEBRN COc1ccc([C@H]2[C@@H](C(=O)c3ccc(F)cc3)N3c4ccccc4C=C[C@@H]3[C@@]2(C#N)C(N)=O)cc1OC ZINC000033821833 569635726 /nfs/dbraw/zinc/63/57/26/569635726.db2.gz BTWIUJSVDQBTAW-DAMQTCOWSA-N 0 0 497.526 4.089 40 30 JIEBRN Cc1ccccc1C(=O)N[C@@H](C)c1nnc(SCC(=O)Nc2sc3c(c2C#N)CCCC3)n1C ZINC000034896675 569669607 /nfs/dbraw/zinc/66/96/07/569669607.db2.gz XABLQLODENLWMI-HNNXBMFYSA-N 0 0 494.646 4.157 40 30 JIEBRN COc1cc(C=[NH+][N-]c2ccc([N+](=O)[O-])cc2)cc(C=NNc2ccc([N+](=O)[O-])cc2)c1O ZINC000035191181 569677995 /nfs/dbraw/zinc/67/79/95/569677995.db2.gz MZGISJDXQUDDMI-SEKXJNOLSA-N 0 0 450.411 4.109 40 30 JIEBRN COc1ccc(/C=N\OCc2nc3c4c(C)c(C)n(-c5ccc(OC)cc5)c4ncn3n2)cc1 ZINC000095101274 569721798 /nfs/dbraw/zinc/72/17/98/569721798.db2.gz VGLYQAMWSFEQEZ-WKIKZPBSSA-N 0 0 456.506 4.253 40 30 JIEBRN COc1ccc(-n2c(C)c(C)c3c4nc(CO/N=C\c5ccc(OC)c(OC)c5)nn4cnc32)cc1 ZINC000095101268 569721885 /nfs/dbraw/zinc/72/18/85/569721885.db2.gz KCOWQCVZZKKHCV-QDTIIGTASA-N 0 0 486.532 4.262 40 30 JIEBRN C=CCN1C(=O)/C(=C/c2cccc([N+](=O)[O-])c2)S/C1=N/S(=O)(=O)c1ccc(Cl)cc1 ZINC000100973832 569778272 /nfs/dbraw/zinc/77/82/72/569778272.db2.gz WEFXNERAWBZUDG-HATACVMWSA-N 0 0 463.924 4.095 40 30 JIEBRN C=CCn1c(SCC(=O)Nc2ccc(OC)c(OC)c2)nnc1[C@H](C)Oc1ccccc1 ZINC000036631397 569779461 /nfs/dbraw/zinc/77/94/61/569779461.db2.gz SIBYTAFEAGQFNF-INIZCTEOSA-N 0 0 454.552 4.352 40 30 JIEBRN COc1ccc([C@H]2C(C(=O)OC[C@@H]3CCCO3)=C(C)NC3=C2C(=O)C[C@@H](c2ccco2)C3)cc1O ZINC000101058417 569780651 /nfs/dbraw/zinc/78/06/51/569780651.db2.gz AKNGBGPREFNSAM-RPPIVITFSA-N 0 0 479.529 4.078 40 30 JIEBRN O=C(Cc1ccc(Cl)cc1)N=C1S[C@@H]2CS(=O)(=O)C[C@H]2N1c1c(Cl)cccc1Cl ZINC000101303727 569790743 /nfs/dbraw/zinc/79/07/43/569790743.db2.gz QTBFDBBNRDFULX-VRVOZCJNSA-N 0 0 489.833 4.491 40 30 JIEBRN O=C(Cc1ccc(Cl)cc1)N=C1S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1C(F)(F)F ZINC000101308451 569791182 /nfs/dbraw/zinc/79/11/82/569791182.db2.gz VRPKOSYRCHYYCF-MALQWJOCSA-N 0 0 488.940 4.203 40 30 JIEBRN CCCCOc1cccc(N2C(=NC(=O)Cc3ccc(C)cc3)S[C@@H]3CS(=O)(=O)C[C@H]32)c1 ZINC000101310524 569791437 /nfs/dbraw/zinc/79/14/37/569791437.db2.gz JZQSCMFUBCVXFG-LYZDYTFKSA-N 0 0 472.632 4.018 40 30 JIEBRN O=C(Cc1ccc(Cl)cc1)N=C1S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1Cl ZINC000101311917 569791653 /nfs/dbraw/zinc/79/16/53/569791653.db2.gz VGBCFYXDVOQZKI-MGKMZIABSA-N 0 0 489.833 4.491 40 30 JIEBRN COCC/N=c1/scc(-c2ccc(OC(F)F)cc2)n1/N=C/c1c(OC)cc(OC)cc1OC ZINC000102959847 569829944 /nfs/dbraw/zinc/82/99/44/569829944.db2.gz SXSNELQIBXQNHQ-REULJLIVSA-N 0 0 493.532 4.273 40 30 JIEBRN CC(=CCC(C)N=Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])N=Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000104183179 569842483 /nfs/dbraw/zinc/84/24/83/569842483.db2.gz BVQMLBNJBLHBPC-MLNBHGHKSA-N 0 0 472.374 4.151 40 30 JIEBRN COc1cc(CN=Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c([N+](=O)[O-])cc1OCc1ccccc1 ZINC000105509204 569853076 /nfs/dbraw/zinc/85/30/76/569853076.db2.gz SIMQRHSZUBTHLJ-WSDLNYQXSA-N 0 0 467.394 4.445 40 30 JIEBRN N#Cc1ccc(-c2ccc(/C=C3\SC(=O)N(CC(=O)N4CCc5ccccc5C4)C3=O)o2)cc1 ZINC000107783672 569857437 /nfs/dbraw/zinc/85/74/37/569857437.db2.gz SIHXKJFXUIEVQX-QRVIBDJDSA-N 0 0 469.522 4.439 40 30 JIEBRN C=CCn1c(SCC(=O)Nc2ccc(C)cc2C)nnc1[C@@H](C)NC(=O)c1ccc(OC)cc1 ZINC000108282918 569859368 /nfs/dbraw/zinc/85/93/68/569859368.db2.gz PZLWHPMSVNNNMR-GOSISDBHSA-N 0 0 479.606 4.311 40 30 JIEBRN C=CCn1c(SCC(=O)Nc2cccc(F)c2)nnc1[C@@H](NC(=O)c1ccccc1)C(C)C ZINC000108285308 569859379 /nfs/dbraw/zinc/85/93/79/569859379.db2.gz DOLUFAMRBVFWML-NRFANRHFSA-N 0 0 467.570 4.461 40 30 JIEBRN COc1cc(/C=N/N=C2/C[C@@H]3CC[C@@]2(C)C3(C)C)ccc1OCC(=O)N1C[C@@H](C)O[C@@H](C)C1 ZINC000195549393 569873621 /nfs/dbraw/zinc/87/36/21/569873621.db2.gz NIBRQWLUQHXOSY-FRDSYDCOSA-N 0 0 455.599 4.331 40 30 JIEBRN CC(C)(C)OC(=O)N[C@]1(C=O)[C@@H](c2cccc(Cl)c2)[C@@H]1S(=O)(=O)c1ccc(Cl)cc1 ZINC000218674012 569883570 /nfs/dbraw/zinc/88/35/70/569883570.db2.gz WSVMNEYJFNUUHD-BBTUJRGHSA-N 0 0 470.374 4.396 40 30 JIEBRN N#CC1(c2ccc(NC(=O)COc3ccc(S(=O)(=O)N4CCCCC4)cc3Cl)cc2)CC1 ZINC000222825814 569892000 /nfs/dbraw/zinc/89/20/00/569892000.db2.gz BZJQJHAESDCTTA-UHFFFAOYSA-N 0 0 473.982 4.087 40 30 JIEBRN C=CCNC(=O)[C@H](c1ccccc1)N(Cc1ccccc1)C(=O)Cc1ccc(OC)c(OC)c1 ZINC000223320966 569907451 /nfs/dbraw/zinc/90/74/51/569907451.db2.gz OSAGCHIBLXEAIF-MHZLTWQESA-N 0 0 458.558 4.319 40 30 JIEBRN C=CCSc1nnc(NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)s1 ZINC000223358527 569908550 /nfs/dbraw/zinc/90/85/50/569908550.db2.gz GXZJSJKMVTVJRR-UHFFFAOYSA-N 0 0 481.024 4.304 40 30 JIEBRN C=CCSc1nnc(NC(=O)c2ccc(C)c(S(=O)(=O)Nc3ccccc3C)c2)s1 ZINC000224511520 569946818 /nfs/dbraw/zinc/94/68/18/569946818.db2.gz RCEMOGFWOAJOKM-UHFFFAOYSA-N 0 0 460.606 4.486 40 30 JIEBRN C=CCSc1nnc(NC(=O)CN(c2ccccc2CC)S(=O)(=O)c2ccccc2)s1 ZINC000224740458 569955602 /nfs/dbraw/zinc/95/56/02/569955602.db2.gz AUPUWQZMHGFGHI-UHFFFAOYSA-N 0 0 474.633 4.213 40 30 JIEBRN C=CCn1c(SCC(=O)Nc2cc(F)ccc2C)nnc1[C@@H](C)NC(=O)c1ccc(OC)cc1 ZINC000408595524 569966169 /nfs/dbraw/zinc/96/61/69/569966169.db2.gz JQAOLCQNVUQUBD-MRXNPFEDSA-N 0 0 483.569 4.142 40 30 JIEBRN C=CCn1c(SCC(=O)Nc2cc(C)ccc2OC)nnc1[C@@H](C)NC(=O)c1ccccc1F ZINC000408596656 569966965 /nfs/dbraw/zinc/96/69/65/569966965.db2.gz SPYPCYSUTRTEEN-MRXNPFEDSA-N 0 0 483.569 4.142 40 30 JIEBRN CC[C@H](C)Oc1ccccc1/C=N/N(C)c1nc(N2CCCCC2)nc(N2CCCCC2)n1 ZINC000408601565 569969181 /nfs/dbraw/zinc/96/91/81/569969181.db2.gz KNISOGHUZQWLGN-HOIQBIFOSA-N 0 0 451.619 4.500 40 30 JIEBRN COc1cc(/C=C2\SC(=O)N(Cc3ccccc3C#N)C2=O)ccc1OCC(=O)OC(C)C ZINC000408602934 569969822 /nfs/dbraw/zinc/96/98/22/569969822.db2.gz PDKMYRSUEDYSML-NHDPSOOVSA-N 0 0 466.515 4.134 40 30 JIEBRN COC(=O)c1ccc([C@H]2C(C(=O)C=Cc3ccccc3)=C(O)C(=O)N2CCCOC(C)C)cc1 ZINC000408702725 570022762 /nfs/dbraw/zinc/02/27/62/570022762.db2.gz PNBDYFUSOPGEPH-RLMNYEENSA-N 0 0 463.530 4.266 40 30 JIEBRN COc1cc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCOC(C)C)ccc1O ZINC000408702722 570022818 /nfs/dbraw/zinc/02/28/18/570022818.db2.gz PDJRHJQTIKENNT-OAQYLSRUSA-N 0 0 459.926 4.448 40 30 JIEBRN COc1cccc(C(=O)C2=C(O)C(=O)N(CCCOC(C)C)[C@H]2c2cc(OC)ccc2OC)c1 ZINC000408702888 570022930 /nfs/dbraw/zinc/02/29/30/570022930.db2.gz ULTUSEOXDSUQLD-QHCPKHFHSA-N 0 0 469.534 4.106 40 30 JIEBRN CC(C)OCCCN1C(=O)C(O)=C(C(=O)C=Cc2ccccc2)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000408702917 570022973 /nfs/dbraw/zinc/02/29/73/570022973.db2.gz VMNPSLXKQNMIFM-VTJDKEBTSA-N 0 0 450.491 4.388 40 30 JIEBRN COc1cc(CN=Nc2ccc([N+](=O)[O-])cn2)ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000408737542 570030923 /nfs/dbraw/zinc/03/09/23/570030923.db2.gz CYZNAQLKFKJRRJ-UFFVCSGVSA-N 0 0 454.355 4.053 40 30 JIEBRN N#CC1(c2ccc(NC(=O)CN(C3CCCCC3)S(=O)(=O)c3ccc(F)cc3)cc2)CC1 ZINC000226008685 570032243 /nfs/dbraw/zinc/03/22/43/570032243.db2.gz AEDQZOXPLRFOCI-UHFFFAOYSA-N 0 0 455.555 4.343 40 30 JIEBRN CCOc1cc(/C=C2/SC(=Nc3ccccc3I)NC2=O)ccc1O ZINC000408748334 570033250 /nfs/dbraw/zinc/03/32/50/570033250.db2.gz CABUFVFKRIVAPP-MHWRWJLKSA-N 0 0 466.300 4.287 40 30 JIEBRN COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1ccc(C2(C#N)CC2)cc1)Cc1ccccc1 ZINC000226045805 570034052 /nfs/dbraw/zinc/03/40/52/570034052.db2.gz VFYSNTMYHBIBOJ-UHFFFAOYSA-N 0 0 489.597 4.388 40 30 JIEBRN Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc(CC#N)cc3)c(C)c2)cc1C ZINC000226056087 570034738 /nfs/dbraw/zinc/03/47/38/570034738.db2.gz 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CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(O[C@H](C)C(=O)OC)cc1 ZINC000409315692 570200067 /nfs/dbraw/zinc/20/00/67/570200067.db2.gz JQLMUXQUYYUUMM-OAHLLOKOSA-N 0 0 486.366 4.324 40 30 JIEBRN CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(O[C@@H](C)C(=O)OCC)c1 ZINC000409321108 570201241 /nfs/dbraw/zinc/20/12/41/570201241.db2.gz RQXYPXXTDFPGOE-HNNXBMFYSA-N 0 0 486.366 4.324 40 30 JIEBRN C#CCOc1c(Cl)cc([C@H](C[N+](=O)[O-])Sc2nnc(C)n2-c2ccc(F)cc2)cc1OC ZINC000408569591 570204480 /nfs/dbraw/zinc/20/44/80/570204480.db2.gz JTHOPTUHGQPPQH-IBGZPJMESA-N 0 0 476.917 4.499 40 30 JIEBRN CCOc1c(I)cc(/C=N\OCc2cccc([N+](=O)[O-])c2)cc1OC ZINC000408590724 570209043 /nfs/dbraw/zinc/20/90/43/570209043.db2.gz HQQNJJHFDYKMNF-GRSHGNNSSA-N 0 0 456.236 4.157 40 30 JIEBRN COc1ccc(OC)c(NC2=C(Cl)C(=O)C(Nc3cc(OC)ccc3OC)=C(Cl)C2=O)c1 ZINC000001564323 194128152 /nfs/dbraw/zinc/12/81/52/194128152.db2.gz VHKJCYBEVOIVDB-UHFFFAOYSA-N 0 0 479.316 4.298 40 30 JIEBRN C=CCn1c2nnc(SCC(=O)Nc3cccc(Cl)c3Cl)n2c2ccccc2c1=O ZINC000003295998 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ZINC000032634903 527661247 /nfs/dbraw/zinc/66/12/47/527661247.db2.gz QCQXLKCVUVOHMH-LKRFJQRBSA-N 0 0 474.913 4.274 40 30 JIEBRN Oc1ccc(Cl)cc1/C=N\N=c1/[nH][nH]/c(=N\N=C/c2cc(Cl)ccc2O)c2ccccc21 ZINC000004946388 554483564 /nfs/dbraw/zinc/48/35/64/554483564.db2.gz LYNRRHLPROYOSF-RSKRUZOQSA-N 0 0 467.316 4.084 40 30 JIEBRN N#Cc1ccccc1S(=O)(=O)N1C[C@@H]2C[C@H](C1)c1ccc(-c3cccc(C(F)(F)F)c3)c(=O)n1C2 ZINC000008300274 554565621 /nfs/dbraw/zinc/56/56/21/554565621.db2.gz AVTSGGQBNFDPMC-QFBILLFUSA-N 0 0 499.514 4.214 40 30 biogenic,in-vitro JIEBRN Cc1ccccc1NC(=O)CC1S/C(=N/S(=O)(=O)c2cccs2)N(c2ccccc2)C1=O ZINC000008834272 554731987 /nfs/dbraw/zinc/73/19/87/554731987.db2.gz FFLHGPCXZXISMU-RWUVGJFLSA-N 0 0 485.612 4.279 40 30 JIEBRN COC(=O)[C@]1(C#N)[C@@H](c2ccc([N+](=O)[O-])cc2)[C@@H](C(=O)Nc2ccccc2)N2c3ccccc3C=C[C@H]21 ZINC000008974843 554846279 /nfs/dbraw/zinc/84/62/79/554846279.db2.gz DYIKFHWQXJRIJE-MGDCHWCSSA-N 0 0 494.507 4.284 40 30 JIEBRN 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CCOC(=O)c1ccc(/N=C2\NC(=O)/C(=C\c3cc(OC)c(O)cc3Br)S2)cc1 ZINC000015932050 556070740 /nfs/dbraw/zinc/07/07/40/556070740.db2.gz JUVHSQMIKWMPDM-RQZCQDPDSA-N 0 0 477.336 4.232 40 30 JIEBRN CC(/C=C/[C@H]1C(C)=CCCC1(C)C)=N\NC(=S)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000012658330 556099868 /nfs/dbraw/zinc/09/98/68/556099868.db2.gz XCWBXZVGTMUFMX-KIZVWGKPSA-N 0 0 490.695 4.309 40 30 JIEBRN C=CCN1c2ccc(Br)cc2[C@](O)(CC(=O)c2cccc(Br)c2)C1=O ZINC000017083398 556215050 /nfs/dbraw/zinc/21/50/50/556215050.db2.gz MJUBKZLWVNDEFB-LJQANCHMSA-N 0 0 465.141 4.205 40 30 JIEBRN C=CCN1c2ccc(Br)cc2[C@@](O)(CC(=O)c2ccc(Br)cc2)C1=O ZINC000017083397 556215071 /nfs/dbraw/zinc/21/50/71/556215071.db2.gz BRKOPGGZEMCIPB-IBGZPJMESA-N 0 0 465.141 4.205 40 30 JIEBRN C=CCc1ccc(OC[C@@H](O)CN2CCN(c3cccc(C(F)(F)F)c3)CC2)c(OC)c1 ZINC000027530880 556291366 /nfs/dbraw/zinc/29/13/66/556291366.db2.gz RWSRVDZRGRMMDR-NRFANRHFSA-N 0 0 450.501 4.004 40 30 JIEBRN CCCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OCc2ccccc2)cc1 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NIJZGKBAQWWDGG-MFKUBSTISA-N 0 0 450.520 4.181 40 30 JIEBRN CCN1C(=O)/C(=C\c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)S/C1=N/c1ccc(F)cc1 ZINC000409235020 570179309 /nfs/dbraw/zinc/17/93/09/570179309.db2.gz NOUBAQGAHZACCN-NFVLHAOASA-N 0 0 456.499 4.194 40 30 JIEBRN CCOc1cc(/C=C2/S/C(=N/c3ccc(F)cc3)N(CC)C2=O)ccc1OCC(=O)OC ZINC000409250197 570185529 /nfs/dbraw/zinc/18/55/29/570185529.db2.gz MOAIGUAROLBDDS-OYPKHVMMSA-N 0 0 458.511 4.400 40 30 JIEBRN CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)c(O)c(OC)c1 ZINC000409277243 570190019 /nfs/dbraw/zinc/19/00/19/570190019.db2.gz AKEMPQWZGYTJHR-UHFFFAOYSA-N 0 0 495.171 4.470 40 30 JIEBRN CCOc1cc(C=Nn2c(=O)c3ccccc3nc2C2CCCCC2)cc(Cl)c1OCC(N)=O ZINC000409277265 570190140 /nfs/dbraw/zinc/19/01/40/570190140.db2.gz AJXDUPIUOVODTO-UHFFFAOYSA-N 0 0 482.968 4.243 40 30 JIEBRN COc1cc(N2CCOCC2)ccc1C=Nn1c(=O)c2cc(Br)ccc2nc1C(C)C ZINC000409278612 570190359 /nfs/dbraw/zinc/19/03/59/570190359.db2.gz FADGTLMIGMYXIP-UHFFFAOYSA-N 0 0 485.382 4.010 40 30 JIEBRN COC(=O)[C@H](C)Oc1c(OC)cc(C=Nn2c(=O)c3ccccc3nc2C2CCCCC2)cc1OC ZINC000409278854 570190502 /nfs/dbraw/zinc/19/05/02/570190502.db2.gz GEIHEWQXSUYKBY-KRWDZBQOSA-N 0 0 493.560 4.284 40 30 JIEBRN COC(=O)[C@H](C)n1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)c2ccccc21 ZINC000409288123 570193166 /nfs/dbraw/zinc/19/31/66/570193166.db2.gz CYYNHGVEPNJSBY-ZDUSSCGKSA-N 0 0 467.323 4.038 40 30 JIEBRN COC(=O)Cn1cc(C=Nn2c(=O)c3cc(Br)ccc3nc2C(C)(C)C)c2ccccc21 ZINC000409289553 570193435 /nfs/dbraw/zinc/19/34/35/570193435.db2.gz NMJBOXGYVQTNLZ-UHFFFAOYSA-N 0 0 495.377 4.466 40 30 JIEBRN COC(=O)COc1cccc(C=Nn2c(=O)c3ccccc3nc2-c2cc3ccccc3o2)c1 ZINC000409296118 570195315 /nfs/dbraw/zinc/19/53/15/570195315.db2.gz SGQOFDHMQFSDHN-UHFFFAOYSA-N 0 0 453.454 4.244 40 30 JIEBRN C#CCOc1c(OC)cc(C=Nn2c(=O)c3cc(Br)ccc3nc2C(C)C)cc1[N+](=O)[O-] ZINC000409297433 570195817 /nfs/dbraw/zinc/19/58/17/570195817.db2.gz LBYAMVPDTPSLSU-UHFFFAOYSA-N 0 0 499.321 4.093 40 30 JIEBRN CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)c(OC)c(OC)c1 ZINC000409299142 570196200 /nfs/dbraw/zinc/19/62/00/570196200.db2.gz QZDIPCSPWKIDSI-UHFFFAOYSA-N 0 0 495.171 4.383 40 30 JIEBRN COC(=O)[C@@H](C)Oc1ccc(C=Nn2c(=O)c3ccccc3nc2C2CCCCC2)cc1OC ZINC000409306295 570197999 /nfs/dbraw/zinc/19/79/99/570197999.db2.gz PUEWYKPJICNOEI-QGZVFWFLSA-N 0 0 463.534 4.275 40 30 JIEBRN CC(C)OC(=O)COc1cccc(C=Nn2c(=O)c3cc(Br)ccc3nc2C(C)C)c1 ZINC000409307759 570198379 /nfs/dbraw/zinc/19/83/79/570198379.db2.gz WDZOXJJLYRJKBI-UHFFFAOYSA-N 0 0 486.366 4.495 40 30 JIEBRN CCOc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc([N+](=O)[O-])c1OC(C)C ZINC000409308236 570198540 /nfs/dbraw/zinc/19/85/40/570198540.db2.gz WPSGLWDNAOAPMA-UHFFFAOYSA-N 0 0 489.326 4.444 40 30 JIEBRN CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(=O)OC)cc1 ZINC000409310214 570198927 /nfs/dbraw/zinc/19/89/27/570198927.db2.gz SFYBFMLBKIHRTP-AWEZNQCLSA-N 0 0 472.339 4.107 40 30 JIEBRN CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC#N)c(OC)c1 ZINC000409310802 570199076 /nfs/dbraw/zinc/19/90/76/570199076.db2.gz WNVTYUOFXLLDDH-AWEZNQCLSA-N 0 0 469.339 4.466 40 30 JIEBRN CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OC)c1OC(C)=O ZINC000409317363 570200459 /nfs/dbraw/zinc/20/04/59/570200459.db2.gz PGYRFCHNZGRMIW-CYBMUJFWSA-N 0 0 472.339 4.489 40 30 JIEBRN CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OC(C)=O)c([N+](=O)[O-])c1 ZINC000409324194 570201788 /nfs/dbraw/zinc/20/17/88/570201788.db2.gz ROCVWKBECJOEGN-LBPRGKRZSA-N 0 0 487.310 4.388 40 30 JIEBRN CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OC(C)=O)c(OC)c1 ZINC000409325419 570202044 /nfs/dbraw/zinc/20/20/44/570202044.db2.gz YJQROEZRSCECFR-CYBMUJFWSA-N 0 0 472.339 4.489 40 30 JIEBRN C#CCOc1c(C=Nn2c(CCC)nc3ccc(Br)cc3c2=O)cccc1OC ZINC000409326141 570202147 /nfs/dbraw/zinc/20/21/47/570202147.db2.gz HGMNBNYRTDVVOH-UHFFFAOYSA-N 0 0 454.324 4.014 40 30 JIEBRN C=CCN1C(=O)/C(=C\c2cc(I)c(OCCC)c(OC)c2)SC1=S ZINC000409329007 570203217 /nfs/dbraw/zinc/20/32/17/570203217.db2.gz BYGXWYCGFNLRDO-GXDHUFHOSA-N 0 0 475.373 4.476 40 30 JIEBRN C=CCn1c(SCC(=O)NC2CCCC2)nnc1[C@H](NC(=O)c1ccc(C)cc1)C(C)C ZINC000409329424 570203415 /nfs/dbraw/zinc/20/34/15/570203415.db2.gz FMZJLQMJXFIANW-OAQYLSRUSA-N 0 0 455.628 4.051 40 30 JIEBRN C#CCOc1c(Cl)cc([C@@H](C[N+](=O)[O-])Sc2nnc(C)n2-c2ccc(OC)cc2)cc1OC ZINC000408573991 570205266 /nfs/dbraw/zinc/20/52/66/570205266.db2.gz UISRIUCBUQDHSF-HXUWFJFHSA-N 0 0 488.953 4.368 40 30 JIEBRN C=CCO[C@H]1[C@H](O)[C@H](O)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1OCc1ccccc1 ZINC000004100806 194377677 /nfs/dbraw/zinc/37/76/77/194377677.db2.gz FCFCHTVNSSOGKC-WKNPMDNRSA-N 0 0 490.596 4.049 40 30 JIEBRN COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCCC1)[C@@H]2c1ccc(F)cc1 ZINC000004788158 194399368 /nfs/dbraw/zinc/39/93/68/194399368.db2.gz DZNITCGRXNMZGH-OTPBECDQSA-N 0 0 455.526 4.315 40 30 JIEBRN COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCCC1)[C@H]2c1ccc(OC)c(OC)c1 ZINC000004762291 194396250 /nfs/dbraw/zinc/39/62/50/194396250.db2.gz BGUJGTXHPFOPOP-PKAUSPCKSA-N 0 0 497.588 4.193 40 30 JIEBRN COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCCCC1)[C@@H]2c1ccc2c(c1)OCO2 ZINC000004766335 194397525 /nfs/dbraw/zinc/39/75/25/194397525.db2.gz SWPLXVNHYBUZQW-AMOXOZGRSA-N 0 0 495.572 4.294 40 30 JIEBRN CCCOc1ccc([C@H]2C(C(=O)OCCOC(C)C)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@@H](C)C3)cc1 ZINC000004766917 194397843 /nfs/dbraw/zinc/39/78/43/194397843.db2.gz VLIWKBAIGJRMMJ-OWSXEPHWSA-N 0 0 499.604 4.057 40 30 JIEBRN COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OCCOc1ccccc1)[C@H]2c1ccccc1F ZINC000004786563 194398648 /nfs/dbraw/zinc/39/86/48/194398648.db2.gz TYVXEHIUBSMJIC-OHOZJJFFSA-N 0 0 493.531 4.061 40 30 JIEBRN COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC(C)C)[C@@H]2c1cccc(Br)c1 ZINC000004786777 194398841 /nfs/dbraw/zinc/39/88/41/194398841.db2.gz WNVXJFMQFHADDP-WILYLXEWSA-N 0 0 476.367 4.014 40 30 JIEBRN COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCCC1)[C@H]2c1cc(OC)ccc1OC ZINC000004787182 194399025 /nfs/dbraw/zinc/39/90/25/194399025.db2.gz JVBYNLMAIJIRMF-PKAUSPCKSA-N 0 0 497.588 4.193 40 30 JIEBRN COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCCC1)[C@H]2c1cccc([N+](=O)[O-])c1 ZINC000004787089 194399113 /nfs/dbraw/zinc/39/91/13/194399113.db2.gz LGOWIXGICOFMTP-UPNLOYSTSA-N 0 0 482.533 4.084 40 30 JIEBRN COC(=O)COc1ccc(/C=C2/S/C(=N\c3ccc(F)cc3)NC2=O)cc1Br ZINC000059105847 195388809 /nfs/dbraw/zinc/38/88/09/195388809.db2.gz YFLFFHGRSFMQMJ-CXUHLZMHSA-N 0 0 465.300 4.032 40 30 JIEBRN CCOc1cc([C@H]2N(Cc3ccccc3)CC(=O)N2/N=C(\C)c2ccc([N+](=O)[O-])cc2)ccc1O ZINC000059959516 195414032 /nfs/dbraw/zinc/41/40/32/195414032.db2.gz TUOBDOKIZCDYKT-UPJKQUEQSA-N 0 0 474.517 4.466 40 30 JIEBRN CCOC(=O)c1nn(-c2ccccc2)cc1[C@H]1NC(=O)[C@H](C#N)C(=S)N1c1cccc2ccccc21 ZINC000096306095 130056365 /nfs/dbraw/zinc/05/63/65/130056365.db2.gz ZHXIHJJBLLSWPD-RDPSFJRHSA-N 0 0 495.564 4.304 40 30 JIEBRN O=C(C[C@H]1SC(N=Nc2csc(=O)[nH]2)N(Cc2ccco2)C1=O)c1ccc2c(c1)CCCC2 ZINC000102844999 130321603 /nfs/dbraw/zinc/32/16/03/130321603.db2.gz VRWKFAKEXHDRDD-JEOADQEBSA-N 0 0 482.587 4.001 40 30 JIEBRN C#CCOc1ccc(/C=C2/S/C(=N/c3ccc(C(=O)OC)cc3)N(C)C2=O)cc1OCC ZINC000016185086 518319044 /nfs/dbraw/zinc/31/90/44/518319044.db2.gz YJRWUVAOIVDIQJ-KWZOLKRCSA-N 0 0 450.516 4.118 40 30 JIEBRN C/C(=N/N=C1\NC(=O)C[C@@H](C(=O)Nc2ccc(Cl)c(Cl)c2)S1)c1ccc(F)cc1 ZINC000009059190 518451962 /nfs/dbraw/zinc/45/19/62/518451962.db2.gz KOOVDLRAOQVBOJ-WVQWDSLKSA-N 0 0 453.326 4.473 40 30 JIEBRN C=CCn1c(COc2ccc(OC)cc2)nnc1SCC(=O)Nc1ccc(OCC)cc1 ZINC000013845630 519187195 /nfs/dbraw/zinc/18/71/95/519187195.db2.gz ONEWLERGYOQNSC-UHFFFAOYSA-N 0 0 454.552 4.181 40 30 JIEBRN C=CCn1c(SCC(=O)Nc2ccc(OC)cc2)nnc1-c1ccc2c(c1)OCCCO2 ZINC000035682808 519219502 /nfs/dbraw/zinc/21/95/02/519219502.db2.gz OVLOSOITBWAZSB-UHFFFAOYSA-N 0 0 452.536 4.032 40 30 JIEBRN CC(/C=C/c1ccc(N(C)C)cc1)=N\N=C1/NC(=O)C[C@H](C(=O)Nc2cccc(Cl)c2)S1 ZINC000035202817 519346982 /nfs/dbraw/zinc/34/69/82/519346982.db2.gz BVDPLAZLSCSCCS-NSAJIHKYSA-N 0 0 469.998 4.412 40 30 JIEBRN CC(/C=C/c1ccc(N(C)C)cc1)=N\N=C1/NC(=O)C[C@@H](C(=O)Nc2cccc(Cl)c2)S1 ZINC000036618853 519347519 /nfs/dbraw/zinc/34/75/19/519347519.db2.gz BVDPLAZLSCSCCS-DBFUSPAUSA-N 0 0 469.998 4.412 40 30 JIEBRN CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccccc1OC(C)C ZINC000034888668 520210703 /nfs/dbraw/zinc/21/07/03/520210703.db2.gz RSRJUAXAGIPFFL-PDXHDDNESA-N 0 0 455.551 4.040 40 30 JIEBRN CCCOc1ccc(NC(=O)[C@H]2CC(=O)N/C(=N\N=C(/C)CCc3ccc4c(c3)OCO4)S2)cc1 ZINC000009059200 520399853 /nfs/dbraw/zinc/39/98/53/520399853.db2.gz HPVUBBCHWWXHQA-WJRZFDRGSA-N 0 0 496.589 4.129 40 30 JIEBRN CCOC(=O)C1=C(N)OC2=C(C(=O)C[C@@H](c3ccco3)C2)[C@@]12c1ccccc1N(CCC(C)C)C2=O ZINC000020677005 520529850 /nfs/dbraw/zinc/52/98/50/520529850.db2.gz JSPVHOZLTYFXIZ-UULLZXFKSA-N 0 0 490.556 4.075 40 30 JIEBRN CCOC(=O)C1=C(N)OC2=C(C(=O)C[C@H](c3ccco3)C2)[C@@]12c1ccccc1N(CCC(C)C)C2=O ZINC000020677010 520532082 /nfs/dbraw/zinc/53/20/82/520532082.db2.gz JSPVHOZLTYFXIZ-HPGBDJQBSA-N 0 0 490.556 4.075 40 30 JIEBRN CCOc1cccc([C@@H]2C(C(=O)O[C@@H](C)CC)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@@H](C)C3)c1 ZINC000020561672 521413196 /nfs/dbraw/zinc/41/31/96/521413196.db2.gz ONBYBEZCUFDFTA-RIYHHTFRSA-N 0 0 455.551 4.040 40 30 JIEBRN CCOC(=O)c1cc(-c2ccc(/C=N/N3C(=O)[C@@H]4[C@@H](C3=O)[C@@H]3C=C[C@H]4CC3)o2)ccc1Cl ZINC000015223964 521422131 /nfs/dbraw/zinc/42/21/31/521422131.db2.gz YSGBUGGZJUTBAQ-PZDTVJMCSA-N 0 0 452.894 4.308 40 30 JIEBRN COc1cc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCc2ccc(OC)c(OC)c2)ccc1O ZINC000006240066 522917679 /nfs/dbraw/zinc/91/76/79/522917679.db2.gz BPTAKIUITIAHRS-RUZDIDTESA-N 0 0 489.524 4.239 40 30 JIEBRN COc1ccc(C=NN=c2nc3[nH]onc-3nc2Nc2ccc(F)cc2)cc1Br ZINC000008935071 523448510 /nfs/dbraw/zinc/44/85/10/523448510.db2.gz RFWQUJYTJRMAER-ZVBGSRNCSA-N 0 0 458.251 4.113 40 30 JIEBRN CN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@@H]1c1ccc(I)cc1 ZINC000033367364 523681767 /nfs/dbraw/zinc/68/17/67/523681767.db2.gz NAYQETYGJDIHBY-HNNXBMFYSA-N 0 0 498.114 4.262 40 30 JIEBRN COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)Nc1ccccc1N[C@@H]2c1cc(Br)c(O)c(OC)c1 ZINC000009762437 523943079 /nfs/dbraw/zinc/94/30/79/523943079.db2.gz CFTYILRFCDYAMM-QXJJSNKBSA-N 0 0 487.350 4.394 40 30 JIEBRN Cc1ccccc1NC(=O)/C(C#N)=c1/s/c(=C/c2ccccc2Cl)c(=O)n1-c1ccccc1 ZINC000016779040 525225449 /nfs/dbraw/zinc/22/54/49/525225449.db2.gz YNVGTTKDIVCACV-UTTVZAIASA-N 0 0 471.969 4.003 40 30 JIEBRN COc1ccc([C@H]2[C@H](C(=O)c3ccccc3)N3c4ccc(F)cc4C=C[C@@H]3[C@@]2(C#N)C(N)=O)cc1OC ZINC000012371258 525436728 /nfs/dbraw/zinc/43/67/28/525436728.db2.gz LTRMVIJAKVNGSJ-GFQWBHFJSA-N 0 0 497.526 4.089 40 30 JIEBRN C[C@H](C(=O)N1CCCCC1)[C@H]1CC[C@@]2(C)CC[C@H](NC(=O)c3ccc(C#N)cc3)[C@@H](C)[C@@H]2[C@H]1O ZINC000020466482 525962637 /nfs/dbraw/zinc/96/26/37/525962637.db2.gz PXRZXVQAEUXJHG-WJLKHZGZSA-N 0 0 465.638 4.129 40 30 biogenic,in-vitro JIEBRN C[C@H](C(=O)NCc1ccco1)[C@H]1CC[C@@]2(C)CC[C@H](NC(=O)c3ccc(C#N)cc3)[C@@H](C)[C@@H]2[C@H]1O ZINC000020466461 526090072 /nfs/dbraw/zinc/09/00/72/526090072.db2.gz DWUIENCFGXFNKO-DNFKRXILSA-N 0 0 477.605 4.025 40 30 biogenic,in-vitro JIEBRN O=[N+]([O-])c1cc(/C=N/NC(=S)Nc2ccc(SC(F)F)cc2)ccc1N1CCOCC1 ZINC000014359808 527324724 /nfs/dbraw/zinc/32/47/24/527324724.db2.gz CLQHOCCWXVPQGE-WSDLNYQXSA-N 0 0 467.523 4.067 40 30 JIEBRN CN1c2ccc(Br)cc2/C(=N/n2c(=O)c3ccccc3nc2-c2ccccc2)C1=O ZINC000001583024 553979513 /nfs/dbraw/zinc/97/95/13/553979513.db2.gz SBGOJHWPAGOLFA-QOMWVZHYSA-N 0 0 459.303 4.055 40 30 JIEBRN CCOc1cc(C=NNC(=S)NC)cc(Br)c1OCCOc1ccc(C)c(C)c1 ZINC000004207650 554476029 /nfs/dbraw/zinc/47/60/29/554476029.db2.gz KDSRMILKVUNGTQ-UHFFFAOYSA-N 0 0 480.428 4.350 40 30 JIEBRN COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1ccc(C)c([N+](=O)[O-])c1 ZINC000006407643 554533871 /nfs/dbraw/zinc/53/38/71/554533871.db2.gz AIWPNVBDTLSVEO-IQGLISFBSA-N 0 0 492.528 4.455 40 30 JIEBRN CN(C)c1nc(=NN=Cc2ccc(-c3cccc([N+](=O)[O-])c3)o2)nc(NCc2ccccc2)[nH]1 ZINC000006878733 554560415 /nfs/dbraw/zinc/56/04/15/554560415.db2.gz FNOLTDVEUPYQJB-MFKUBSTISA-N 0 0 458.482 4.164 40 30 JIEBRN C=CCN1C(=O)/C(=C/c2ccc(N(C)C)cc2)S/C1=N/S(=O)(=O)c1ccc(Cl)s1 ZINC000008834176 554731767 /nfs/dbraw/zinc/73/17/67/554731767.db2.gz PDFNPWIFCVTNLK-QVDWTKPRSA-N 0 0 468.025 4.315 40 30 JIEBRN COc1ccc(F)cc1S(=O)(=O)N(C)CC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000020015961 555592032 /nfs/dbraw/zinc/59/20/32/555592032.db2.gz OAVIOQYJNKSSAI-UHFFFAOYSA-N 0 0 488.381 4.131 40 30 JIEBRN C=CCn1c(SCC(=O)Nc2ccc(OCC)cc2)nnc1-c1ccc(OC)c(OC)c1 ZINC000014083755 555682991 /nfs/dbraw/zinc/68/29/91/555682991.db2.gz NSTCOIFOBSIPSJ-UHFFFAOYSA-N 0 0 454.552 4.278 40 30 JIEBRN COc1c(F)c(F)c(C(=O)NC(=S)Nc2sc3c(c2C#N)CC[C@@H](C)C3)c(F)c1F ZINC000014271482 555766447 /nfs/dbraw/zinc/76/64/47/555766447.db2.gz HHCUYTAOIOPTLU-SSDOTTSWSA-N 0 0 457.474 4.436 40 30 JIEBRN C[C@@H]1CCc2c(C#N)c(NC(=S)NC(=O)c3ccc(I)cc3)sc2C1 ZINC000014276428 555783612 /nfs/dbraw/zinc/78/36/12/555783612.db2.gz GMMYCEWVVWUOJW-SNVBAGLBSA-N 0 0 481.384 4.476 40 30 JIEBRN Cc1cc(/C=C2/NC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)c(C)n1-c1sc(C)c(C)c1C#N ZINC000015227153 555887356 /nfs/dbraw/zinc/88/73/56/555887356.db2.gz VGAKFXZBSVPEGY-SSDVNMTOSA-N 0 0 487.585 4.484 40 30 JIEBRN COc1cccc(CN=Nc2ccc(S(=O)(=O)Nc3ccc(C)cc3C)cc2[N+](=O)[O-])c1 ZINC000012529207 555998454 /nfs/dbraw/zinc/99/84/54/555998454.db2.gz VUKUOOWQEPPULJ-OEAKJJBVSA-N 0 0 454.508 4.467 40 30 JIEBRN C=CCn1c2nnc(SCC(=O)N(C)Cc3ccc(Cl)cc3Cl)n2c2ccccc2c1=O ZINC000023055234 556003324 /nfs/dbraw/zinc/00/33/24/556003324.db2.gz RORSRPCPECBXNC-UHFFFAOYSA-N 0 0 488.400 4.288 40 30 JIEBRN COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(C)=O)[C@H]3c3cccc(Br)c3)c2c1 ZINC000015920424 556068865 /nfs/dbraw/zinc/06/88/65/556068865.db2.gz PGQWJMNHQFSQJB-OAQYLSRUSA-N 0 0 469.335 4.466 40 30 JIEBRN CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)N[C@@H]5CCCCNC5=O)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000012878237 556122571 /nfs/dbraw/zinc/12/25/71/556122571.db2.gz USPHPIZIHYRRDU-RHTUFKDESA-N 0 0 497.680 4.312 40 30 JIEBRN COc1ccccc1C(=O)N=C(NCCc1c[nH]c2ccc(F)cc12)Nc1nc(C)cc(C)n1 ZINC000018063806 556282221 /nfs/dbraw/zinc/28/22/21/556282221.db2.gz KLWFCBLGBQQVPD-UHFFFAOYSA-N 0 0 460.513 4.163 40 30 JIEBRN C=CCn1c(S[C@@H](C)C(=O)N[C@@H](C)c2ccc(F)cc2)nnc1[C@@H]1COc2ccccc2O1 ZINC000013115792 556323079 /nfs/dbraw/zinc/32/30/79/556323079.db2.gz URSPHQRDFSRFKD-QYWGDWMGSA-N 0 0 468.554 4.474 40 30 JIEBRN CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(OCCC)cc1 ZINC000019723375 556362239 /nfs/dbraw/zinc/36/22/39/556362239.db2.gz UQQYGZXDZOQGCE-OZWPHOJSSA-N 0 0 499.604 4.058 40 30 JIEBRN Cc1cccc(CC(=O)N=C2S[C@H]3CS(=O)(=O)C[C@@H]3N2c2c(Cl)cccc2Cl)c1 ZINC000032503901 556437959 /nfs/dbraw/zinc/43/79/59/556437959.db2.gz MQPAALVLRXZHPE-VDJQIKDNSA-N 0 0 469.415 4.146 40 30 JIEBRN O=C(Cc1ccccc1)N=C1S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OCc2ccccc2)cc1 ZINC000032508126 556442875 /nfs/dbraw/zinc/44/28/75/556442875.db2.gz FAWDXHUWIPHILA-SJPQPCSQSA-N 0 0 492.622 4.110 40 30 JIEBRN CCC(CC)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OCc2ccccc2)cc1 ZINC000032508187 556443134 /nfs/dbraw/zinc/44/31/34/556443134.db2.gz DMRHJHPJMDFCRP-LYZDYTFKSA-N 0 0 472.632 4.303 40 30 JIEBRN CCCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)c(C(F)(F)F)c1 ZINC000032639412 556458334 /nfs/dbraw/zinc/45/83/34/556458334.db2.gz CJCHATSCVHGQHB-OBVRQNTFSA-N 0 0 454.923 4.150 40 30 JIEBRN CC(=O)Oc1ccc(/C=C2\CC/C(=C\c3ccc(OC(C)=O)c(OC(C)=O)c3)C2=O)cc1OC(C)=O ZINC000008870894 562955241 /nfs/dbraw/zinc/95/52/41/562955241.db2.gz BINSAJVGLZWPDF-XHQRYOPUSA-N 0 0 492.480 4.218 40 30 JIEBRN NC(=O)c1sc(=S)n(-c2ccccc2)c1NC(=O)CSc1nnc(-c2ccncc2)o1 ZINC000054362783 569590125 /nfs/dbraw/zinc/59/01/25/569590125.db2.gz VUEZYJRRAXOKNU-UHFFFAOYSA-N 0 0 470.561 4.192 40 30 JIEBRN CCN(CC)S(=O)(=O)c1cc(/N=C/c2ccc(OC)c(OC)c2)ccc1N1CCCCC1 ZINC000059489802 569605912 /nfs/dbraw/zinc/60/59/12/569605912.db2.gz FCZNBWLLPSKAFT-XIEYBQDHSA-N 0 0 459.612 4.475 40 30 JIEBRN C#CCOc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(F)cc2)C2=C(N=3)c3ccccc3CC2)cc1 ZINC000059513132 569606384 /nfs/dbraw/zinc/60/63/84/569606384.db2.gz IANATLUXLMOHJE-IAOUMNOZSA-N 0 0 492.575 4.470 40 30 JIEBRN C=CCn1c(SCC(=O)Nc2ccc(C)c(C)c2)nnc1[C@@H](C)NC(=O)Cc1ccc(OC)cc1 ZINC000033375402 569625287 /nfs/dbraw/zinc/62/52/87/569625287.db2.gz MFFGKNBHIGOJRG-LJQANCHMSA-N 0 0 493.633 4.240 40 30 JIEBRN C=CCn1c(SCC(=O)Nc2ccccc2)nnc1[C@@H](C)NC(=O)c1ccc(Cl)cc1 ZINC000033385395 569625519 /nfs/dbraw/zinc/62/55/19/569625519.db2.gz PKGXUNPJGNRCCQ-OAHLLOKOSA-N 0 0 455.971 4.339 40 30 JIEBRN C=CCn1c(SCC(=O)Nc2ccccc2C)nnc1[C@H](C)NC(=O)c1ccccc1F ZINC000033470016 569626827 /nfs/dbraw/zinc/62/68/27/569626827.db2.gz WWRMUVUXLXPBPF-INIZCTEOSA-N 0 0 453.543 4.133 40 30 JIEBRN C=CCn1c(CCNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)Nc1c(C)cc(C)cc1C ZINC000033540447 569627615 /nfs/dbraw/zinc/62/76/15/569627615.db2.gz PXIOFTXGQMCSQH-UHFFFAOYSA-N 0 0 493.633 4.101 40 30 JIEBRN COc1ccc([C@@H]2[C@@H](C(=O)c3ccccc3)N3c4ccc(F)cc4C=C[C@@H]3[C@@]2(C#N)C(N)=O)cc1 ZINC000033821884 569635731 /nfs/dbraw/zinc/63/57/31/569635731.db2.gz ZVBQIKHCYDSCCN-YKKMPQLRSA-N 0 0 467.500 4.080 40 30 JIEBRN CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccccc1Br ZINC000033834351 569635996 /nfs/dbraw/zinc/63/59/96/569635996.db2.gz HRXFYAMIXLHVJV-LWLIDHTLSA-N 0 0 476.367 4.015 40 30 JIEBRN C=CCn1c(COc2ccc(C)cc2OC)nnc1SCC(=O)N[C@H](C)c1ccccc1 ZINC000035376970 569685159 /nfs/dbraw/zinc/68/51/59/569685159.db2.gz BIPJHIAXFIWTOA-GOSISDBHSA-N 0 0 452.580 4.330 40 30 JIEBRN CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cc(Cl)ccc1Oc1cccc(C)c1 ZINC000100936777 569776728 /nfs/dbraw/zinc/77/67/28/569776728.db2.gz DCAHHKIMAPPEGZ-XYBFOJCUSA-N 0 0 450.969 4.062 40 30 JIEBRN C=CCN1C(=O)[C@H](CC(=O)Nc2ccc(Cl)cc2)S/C1=N/S(=O)(=O)c1ccc(Cl)cc1 ZINC000100975630 569778503 /nfs/dbraw/zinc/77/85/03/569778503.db2.gz FWPLQSIPIDLAQW-OVJLLXBISA-N 0 0 498.413 4.197 40 30 JIEBRN N#Cc1nc(/C=C/c2ccc([N+](=O)[O-])cc2)oc1N1CCN(C(=O)c2ccccc2Cl)CC1 ZINC000036628774 569779192 /nfs/dbraw/zinc/77/91/92/569779192.db2.gz ZUDNBLHLJSRHHM-JXMROGBWSA-N 0 0 463.881 4.241 40 30 JIEBRN CCOC(=O)c1ccc(N/N=C2\SC(=S)N(N=c3[nH]c4ccccc4s3)C2=O)cc1 ZINC000036633787 569779423 /nfs/dbraw/zinc/77/94/23/569779423.db2.gz RDEDNYGBZHDMJY-JCMHNJIXSA-N 0 0 457.562 4.086 40 30 JIEBRN Cc1ccc(Cl)cc1N1C(=NC(=O)Cc2ccc(Cl)cc2)S[C@H]2CS(=O)(=O)C[C@@H]21 ZINC000101303368 569790734 /nfs/dbraw/zinc/79/07/34/569790734.db2.gz IEUCQULRDFJSDS-PKBLUPHSSA-N 0 0 469.415 4.146 40 30 JIEBRN CC(C)c1ccccc1N1C(=NC(=O)Cc2ccccc2Cl)S[C@H]2CS(=O)(=O)C[C@@H]21 ZINC000101316637 569792822 /nfs/dbraw/zinc/79/28/22/569792822.db2.gz ZOSWUFSJCIIMDM-WHFQQUSYSA-N 0 0 463.024 4.308 40 30 JIEBRN CCN(CC)S(=O)(=O)c1cccc(C(=O)/N=C2\c3ccccc3CN2c2ccc(OC)cc2)c1 ZINC000102947732 569829694 /nfs/dbraw/zinc/82/96/94/569829694.db2.gz VHTRRRRYVQJWBJ-IMVLJIQESA-N 0 0 477.586 4.333 40 30 JIEBRN Cc1cccc(OCCCC(=O)N2C[C@@H](C)S/C2=N\c2cccc(S(=O)(=O)N(C)C)c2)c1 ZINC000103027044 569831987 /nfs/dbraw/zinc/83/19/87/569831987.db2.gz HPWHFFUZEANKQI-ANEHGGCBSA-N 0 0 475.636 4.056 40 30 JIEBRN N#CCOc1ccc(/C=C2\SC(=O)N(Cc3ccc(I)cc3)C2=O)cc1 ZINC000106738337 569855346 /nfs/dbraw/zinc/85/53/46/569855346.db2.gz FBTMPCPXRWAXTF-BOPFTXTBSA-N 0 0 476.295 4.430 40 30 JIEBRN C=CCn1c(SCC(=O)Nc2cc(C)ccc2C)nnc1[C@H](C)NC(=O)Cc1ccc(OC)cc1 ZINC000107673289 569857005 /nfs/dbraw/zinc/85/70/05/569857005.db2.gz NJNHWJAUBABKIN-IBGZPJMESA-N 0 0 493.633 4.240 40 30 JIEBRN CC[C@@H](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)C(C)C ZINC000118917843 569863257 /nfs/dbraw/zinc/86/32/57/569863257.db2.gz QTVVDEMXBHHAHC-OUAZBIFISA-N 0 0 474.638 4.015 40 30 JIEBRN COc1ccc(C(C)C)cc1S(=O)(=O)N1CCC(C(=O)Nc2ccc(C3(C#N)CC3)cc2)CC1 ZINC000222615521 569887039 /nfs/dbraw/zinc/88/70/39/569887039.db2.gz ONJNWTAKQUATAR-UHFFFAOYSA-N 0 0 481.618 4.413 40 30 JIEBRN CN(Cc1ccccc1)S(=O)(=O)c1ccc(OCC(=O)Nc2ccc(C3(C#N)CC3)cc2)cc1 ZINC000222671142 569888152 /nfs/dbraw/zinc/88/81/52/569888152.db2.gz VNESQJJPJSSZOM-UHFFFAOYSA-N 0 0 475.570 4.080 40 30 JIEBRN Cc1ccccc1NS(=O)(=O)c1ccc(OCC(=O)Nc2ccc(C3(C#N)CC3)cc2)cc1 ZINC000222684986 569888507 /nfs/dbraw/zinc/88/85/07/569888507.db2.gz KRVUSALQBUUACX-UHFFFAOYSA-N 0 0 461.543 4.369 40 30 JIEBRN Cc1cc(S(=O)(=O)Nc2ccc(Cl)cc2)ccc1OCC(=O)Nc1cccc(C#N)c1 ZINC000222800715 569891419 /nfs/dbraw/zinc/89/14/19/569891419.db2.gz AEBVEVZEMGYRDF-UHFFFAOYSA-N 0 0 455.923 4.338 40 30 JIEBRN C=CCSc1nnc(NC(=O)[C@H](CC)N(c2cc(Cl)cc(Cl)c2)S(C)(=O)=O)s1 ZINC000223701990 569920432 /nfs/dbraw/zinc/92/04/32/569920432.db2.gz BTZGXHYSDLEPQT-ZDUSSCGKSA-N 0 0 481.452 4.306 40 30 JIEBRN C=CCN1c2cc(OC)c(OC)cc2C(C)=C(C(=O)NC[C@@H](CC)CCCC)S1(=O)=O ZINC000224586716 569949617 /nfs/dbraw/zinc/94/96/17/569949617.db2.gz LBCNACGFBCHOBA-KRWDZBQOSA-N 0 0 450.601 4.103 40 30 JIEBRN C=CCN1c2cc(OC)c(OC)cc2C(C)=C(C(=O)NC(C)(C)CC(C)(C)C)S1(=O)=O 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CCN(CC)S(=O)(=O)c1ccc(N=NC2C[C@H](c3ccccc3)Oc3ccccc32)nc1 ZINC000036993346 569780964 /nfs/dbraw/zinc/78/09/64/569780964.db2.gz TWPUTLBPPANWLP-GFPZRUSRSA-N 0 0 450.564 4.452 40 30 JIEBRN CC(C)c1ccc(N2C(=NC(=O)Cc3ccc(Cl)cc3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000101302322 569790544 /nfs/dbraw/zinc/79/05/44/569790544.db2.gz OPKWLDODSRWIPU-HDLZPDMHSA-N 0 0 463.024 4.308 40 30 JIEBRN O=C(Cc1ccc(Cl)cc1)N=C1S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1C(F)(F)F ZINC000101308456 569791154 /nfs/dbraw/zinc/79/11/54/569791154.db2.gz VRPKOSYRCHYYCF-TUBZRUKKSA-N 0 0 488.940 4.203 40 30 JIEBRN CCCCOc1cccc(N2C(=NC(=O)Cc3ccc(Cl)cc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1 ZINC000101310473 569791508 /nfs/dbraw/zinc/79/15/08/569791508.db2.gz RQYXEGHFOLSOEG-UIJGKTELSA-N 0 0 493.050 4.363 40 30 JIEBRN CC(C)c1ccccc1N1/C(=N\C(=O)COc2ccc(Cl)cc2)S[C@@H]2CS(=O)(=O)C[C@H]21 ZINC000101316607 569792839 /nfs/dbraw/zinc/79/28/39/569792839.db2.gz DSEPIOBYELRKPI-FDYMNBFWSA-N 0 0 479.023 4.144 40 30 JIEBRN C=CCc1ccc(OCCOc2ccc(/C=C3\C(=N)N4OC(C)=CC4=NC3=O)cc2)c(OC)c1 ZINC000041078456 569836124 /nfs/dbraw/zinc/83/61/24/569836124.db2.gz MBVFLKXWIITXTK-ABRWSESMSA-N 0 0 459.502 4.332 40 30 JIEBRN O=[N+]([O-])c1ccc(CN=Nc2nnc(N=NCc3ccc([N+](=O)[O-])cc3)c3ccccc32)cc1 ZINC000104079260 569840535 /nfs/dbraw/zinc/84/05/35/569840535.db2.gz UEFMURWQWOUWFY-GACBQCINSA-N 0 0 456.422 4.338 40 30 JIEBRN CC(=CCC(C)N=Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])N=Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000104183186 569842463 /nfs/dbraw/zinc/84/24/63/569842463.db2.gz BVQMLBNJBLHBPC-VDMFCPDBSA-N 0 0 472.374 4.151 40 30 JIEBRN C#CCOc1ccc2ccccc2c1/C=C1\SC(=O)N(CC(=O)N2CCc3ccccc3C2)C1=O ZINC000107598394 569856684 /nfs/dbraw/zinc/85/66/84/569856684.db2.gz GCNXDWPDPDJGEU-XYGWBWBKSA-N 0 0 482.561 4.473 40 30 JIEBRN C=CCn1c(CCNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1ccc(C(C)C)cc1 ZINC000108047513 569858431 /nfs/dbraw/zinc/85/84/31/569858431.db2.gz KEAZFZPRKDFJHH-UHFFFAOYSA-N 0 0 481.597 4.430 40 30 JIEBRN 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C=CCn1c(SCC(=O)Nc2ccc(C(=O)OCCCC)cc2)nnc1-c1ccncc1 ZINC000010492187 519214125 /nfs/dbraw/zinc/21/41/25/519214125.db2.gz YQQOYJUMSPUJBT-UHFFFAOYSA-N 0 0 451.552 4.214 40 30 JIEBRN CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(Cl)cc1Cl ZINC000035877262 520500276 /nfs/dbraw/zinc/50/02/76/520500276.db2.gz ZMNPDTCLQHCNDW-AJPKGMEUSA-N 0 0 452.334 4.170 40 30 JIEBRN CC1(C)C[C@H](NC(=O)c2ccc(C#N)cc2)[C@@]2(CCC(=O)NCc3cccnc3)CC[C@](C)(O)C[C@@H]12 ZINC000012490994 520552069 /nfs/dbraw/zinc/55/20/69/520552069.db2.gz WVNRGVVMXUGKLG-HWJGEBQJSA-N 0 0 488.632 4.116 40 30 biogenic,in-vitro JIEBRN CCOc1cc([C@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@@H](C)C3)ccc1O ZINC000004789007 520781989 /nfs/dbraw/zinc/78/19/89/520781989.db2.gz XVPRMBMIFSKYIR-PPYUERFYSA-N 0 0 497.588 4.280 40 30 JIEBRN CC1=C(C(=O)NCc2ccccc2)[C@@H](c2cccc([N+](=O)[O-])c2)C2=C(N1)c1ccccc1C2=O ZINC000033695298 520799811 /nfs/dbraw/zinc/79/98/11/520799811.db2.gz AXKWGHCDHDGKTO-HSZRJFAPSA-N 0 0 451.482 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C=CCn1c(SCC(=O)Nc2ccccc2Cl)nnc1[C@@H](C)NC(=O)c1ccccc1F ZINC000033557663 569627818 /nfs/dbraw/zinc/62/78/18/569627818.db2.gz MRYHKHYUQUMIMR-CQSZACIVSA-N 0 0 473.961 4.478 40 30 JIEBRN C=CCn1c(SCC(=O)Nc2ccc(F)cc2)nnc1[C@@H](NC(=O)c1ccc(OC)cc1)C(C)C ZINC000033705333 569631147 /nfs/dbraw/zinc/63/11/47/569631147.db2.gz UXPHDAYOSZJDKA-QFIPXVFZSA-N 0 0 497.596 4.470 40 30 JIEBRN CC1=C(C(=O)NCc2ccccc2)[C@H](c2ccc([N+](=O)[O-])cc2)C2=C(N1)c1ccccc1C2=O ZINC000035183276 569677846 /nfs/dbraw/zinc/67/78/46/569677846.db2.gz RJSPDPPNHXARNK-QHCPKHFHSA-N 0 0 451.482 4.480 40 30 JIEBRN CCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(Cl)c(Cl)c1 ZINC000035239462 569678617 /nfs/dbraw/zinc/67/86/17/569678617.db2.gz JWAITRIPKWQICF-OACQNMCBSA-N 0 0 496.387 4.186 40 30 JIEBRN CCOc1ccc([C@H]2C(C(=O)c3cccc(OC)c3)=C(O)C(=O)N2CCCOC(C)C)cc1 ZINC000078547209 569706303 /nfs/dbraw/zinc/70/63/03/569706303.db2.gz HIFORDCJIZHTSX-QHCPKHFHSA-N 0 0 453.535 4.487 40 30 JIEBRN COc1cc(/C=C/C(=O)ON2C(=O)CCC2=O)ccc1OCc1c(Cl)cccc1Cl ZINC000097940147 569746078 /nfs/dbraw/zinc/74/60/78/569746078.db2.gz WFHYYMKERHSKLF-UXBLZVDNSA-N 0 0 450.274 4.201 40 30 JIEBRN CN(C)c1ccc(/C=N/c2ccc3nc(SCC(=O)NC[C@@H]4CCCO4)sc3c2)cc1[N+](=O)[O-] ZINC000100252111 569756324 /nfs/dbraw/zinc/75/63/24/569756324.db2.gz GQCUAKQGOOHMCW-KZKMUKRCSA-N 0 0 499.618 4.408 40 30 JIEBRN CN(/N=C/c1ccccc1[N+](=O)[O-])C(c1ccccc1[N+](=O)[O-])N(C)/N=C/c1ccccc1[N+](=O)[O-] ZINC000100375101 569758347 /nfs/dbraw/zinc/75/83/47/569758347.db2.gz LLMRAEGWKAYSSZ-FEZYOMQXSA-N 0 0 491.464 4.342 40 30 JIEBRN Cc1cc(C(=O)Oc2ccc(CN=Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc2)ccc1[N+](=O)[O-] ZINC000100507543 569763178 /nfs/dbraw/zinc/76/31/78/569763178.db2.gz RZMDZDXXBKCTEB-WSDLNYQXSA-N 0 0 465.378 4.385 40 30 JIEBRN CCN(CC)c1ccc(N2/C(=N\C(=O)CCC3CCCC3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000101301317 569790369 /nfs/dbraw/zinc/79/03/69/569790369.db2.gz ZQEAYRAGORUADO-WNJSPFFUSA-N 0 0 463.669 4.105 40 30 JIEBRN CCN(CC)c1ccc(N2C(=NC(=O)Cc3ccc(Cl)cc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000101301352 569790371 /nfs/dbraw/zinc/79/03/71/569790371.db2.gz XXZVRVGYTIDCRB-UIJGKTELSA-N 0 0 492.066 4.030 40 30 JIEBRN O=C(Cc1ccc(Cl)cc1)N=C1S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1C(F)(F)F ZINC000101308447 569791185 /nfs/dbraw/zinc/79/11/85/569791185.db2.gz VRPKOSYRCHYYCF-CFCAOHIFSA-N 0 0 488.940 4.203 40 30 JIEBRN CCN(CC)c1ccc(N2/C(=N\C(=O)CCC3CCCC3)S[C@@H]3CS(=O)(=O)C[C@H]32)c(C)c1 ZINC000101319215 569793289 /nfs/dbraw/zinc/79/32/89/569793289.db2.gz NHJGTRMLGFTTOT-LYZDYTFKSA-N 0 0 477.696 4.413 40 30 JIEBRN CC[C@@H]1CSC(=Nc2ccc(C)cc2C)N1C(=O)CCN1C(=O)NC2(CCCCC2)C1=O ZINC000040005075 569813589 /nfs/dbraw/zinc/81/35/89/569813589.db2.gz KADDIJDHWBARQI-LIJORCRASA-N 0 0 456.612 4.290 40 30 JIEBRN COCC/N=c1/scc(-c2ccc(OC(F)F)cc2)n1/N=C/c1cc(OC)c(OC)c(OC)c1 ZINC000102959838 569829958 /nfs/dbraw/zinc/82/99/58/569829958.db2.gz KPENQEGMJOQQBO-REULJLIVSA-N 0 0 493.532 4.273 40 30 JIEBRN COCCN1C(=O)[C@@H](CC(=O)Nc2ccc(C(C)=O)cc2)S/C1=N\c1ccc(C)cc1C ZINC000102962406 569830154 /nfs/dbraw/zinc/83/01/54/569830154.db2.gz HKMXJVAYFYARCV-MONKAWABSA-N 0 0 453.564 4.113 40 30 JIEBRN C=CCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1ccc(I)cc1 ZINC000106190035 569853889 /nfs/dbraw/zinc/85/38/89/569853889.db2.gz TYWZRONDZTYJAN-UHFFFAOYSA-N 0 0 490.370 4.390 40 30 JIEBRN CCNC(=S)N/N=C/c1cc(OCC)c(OCc2ccc(F)cc2)cc1Br ZINC000108187649 569859007 /nfs/dbraw/zinc/85/90/07/569859007.db2.gz SJROSKKDYWVIMO-FOKLQQMPSA-N 0 0 454.365 4.384 40 30 JIEBRN C=CCn1c(SCC(=O)Nc2ccc(C)cc2C)nnc1[C@H](C)NC(=O)c1ccc(OC)cc1 ZINC000108282922 569859380 /nfs/dbraw/zinc/85/93/80/569859380.db2.gz PZLWHPMSVNNNMR-SFHVURJKSA-N 0 0 479.606 4.311 40 30 JIEBRN COc1ccc([C@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCCOC(C)C)cc1OC ZINC000170412015 569872772 /nfs/dbraw/zinc/87/27/72/569872772.db2.gz DRNXONDKYKCNIK-QFIPXVFZSA-N 0 0 484.505 4.005 40 30 JIEBRN N#CC1(c2ccc(NC(=O)C3CCN(S(=O)(=O)c4ccc5ccccc5c4)CC3)cc2)CC1 ZINC000222561768 569885847 /nfs/dbraw/zinc/88/58/47/569885847.db2.gz QYGXIBLSLAIDKZ-UHFFFAOYSA-N 0 0 459.571 4.434 40 30 JIEBRN Cc1cc(S(=O)(=O)N2CCc3ccccc32)ccc1OCC(=O)Nc1ccc(C2(C#N)CC2)cc1 ZINC000222780584 569890882 /nfs/dbraw/zinc/89/08/82/569890882.db2.gz MTAIXNCOHMUWSF-UHFFFAOYSA-N 0 0 487.581 4.319 40 30 JIEBRN C=CCSc1nnc(NC(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)c(C)c2)s1 ZINC000223193043 569902812 /nfs/dbraw/zinc/90/28/12/569902812.db2.gz LLDCRNUNMGPDLM-UHFFFAOYSA-N 0 0 460.606 4.486 40 30 JIEBRN C=CCN1c2ccccc2C(c2ccccc2)=C(C(=O)NCCc2ccc(F)cc2)S1(=O)=O ZINC000224571900 569949041 /nfs/dbraw/zinc/94/90/41/569949041.db2.gz XQASHVZNSPLIFU-UHFFFAOYSA-N 0 0 462.546 4.280 40 30 JIEBRN CCOC(=O)c1c(NC(=O)Cn2c(C)cc(COC)c(C#N)c2=O)sc2c1CC[C@H](C(C)(C)C)C2 ZINC000408599841 569968211 /nfs/dbraw/zinc/96/82/11/569968211.db2.gz MGGJCCRZYZJECQ-KRWDZBQOSA-N 0 0 499.633 4.203 40 30 JIEBRN C=CCn1c(SCC(=O)Nc2ccc3c(c2)n(CC)c(=O)n3CC)nnc1-c1ccccc1 ZINC000408600243 569968398 /nfs/dbraw/zinc/96/83/98/569968398.db2.gz XGTOMDVJZLNOIW-UHFFFAOYSA-N 0 0 462.579 4.018 40 30 JIEBRN Fc1cccc(Cl)c1COc1ccc(CN=Nc2ncc(F)c(N3CCOCC3)n2)cc1 ZINC000408605844 569971031 /nfs/dbraw/zinc/97/10/31/569971031.db2.gz YXGBXJHSCQYMTB-KKMKTNMSSA-N 0 0 459.884 4.270 40 30 JIEBRN C=CCOc1cccc(NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc(OC)cc2)c1 ZINC000408615657 569974943 /nfs/dbraw/zinc/97/49/43/569974943.db2.gz BVGWBNMSHCPGMD-UHFFFAOYSA-N 0 0 470.522 4.233 40 30 JIEBRN C=CCOc1ccc(NC(=O)CN(c2cccc(OC)c2)S(=O)(=O)c2ccccc2)cc1 ZINC000408629406 569981495 /nfs/dbraw/zinc/98/14/95/569981495.db2.gz APDXWJIQAGSJKZ-UHFFFAOYSA-N 0 0 452.532 4.094 40 30 JIEBRN CCOC(=O)c1sc(NC(=O)CSc2n[nH]c(-c3cc(Cl)ccc3OC)n2)c(C#N)c1C ZINC000408638849 569988007 /nfs/dbraw/zinc/98/80/07/569988007.db2.gz UAVFCSMOZUVAJD-UHFFFAOYSA-N 0 0 491.982 4.283 40 30 JIEBRN Cc1ccc(S(=O)(=O)[C@@H]2[C@@H](c3ccc(Br)cc3)[C@@]2(C=O)NC(=O)OC(C)(C)C)cc1 ZINC000225644512 570012025 /nfs/dbraw/zinc/01/20/25/570012025.db2.gz NFLXPDWGURTEPA-WOIUINJBSA-N 0 0 494.407 4.160 40 30 JIEBRN CCOc1ccc(C(C)=O)cc1N1C(=O)[C@H]2[C@H](C1=O)C1(C=O)c3ccccc3C2c2ccccc21 ZINC000408728758 570028596 /nfs/dbraw/zinc/02/85/96/570028596.db2.gz SYSPPOZIXBKUNF-NSIFAMOJSA-N 0 0 465.505 4.038 40 30 JIEBRN COc1ccc([C@@H]2C(C(C)=O)=C(C)N=c3sc(=Cc4ccc(Cl)cc4Cl)c(=O)n32)cc1 ZINC000408729884 570028838 /nfs/dbraw/zinc/02/88/38/570028838.db2.gz KNLPSVKXLWCSIE-IDQDRXHYSA-N 0 0 473.381 4.140 40 30 JIEBRN O=C1NC(=Nc2ccccc2I)S/C1=C/c1cccc([N+](=O)[O-])c1 ZINC000408749407 570033549 /nfs/dbraw/zinc/03/35/49/570033549.db2.gz OEMKHXSWZVKBHE-NTEUORMPSA-N 0 0 451.245 4.091 40 30 JIEBRN CCN(CC(=O)Nc1ccc(C2(C#N)CC2)cc1)S(=O)(=O)c1cc(Cl)ccc1Cl ZINC000226055119 570034655 /nfs/dbraw/zinc/03/46/55/570034655.db2.gz SECPCLFJBDMOGE-UHFFFAOYSA-N 0 0 452.363 4.198 40 30 JIEBRN CCOc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc(CC#N)cc3)c(C)c2)cc1 ZINC000226055925 570034772 /nfs/dbraw/zinc/03/47/72/570034772.db2.gz BXHRPHFYYCZIRE-UHFFFAOYSA-N 0 0 479.558 4.278 40 30 JIEBRN COc1ccc(/C=C2/SC(=Nc3ccc(I)cc3)NC2=O)cc1OC ZINC000408754006 570034967 /nfs/dbraw/zinc/03/49/67/570034967.db2.gz SIBBHZOYAITFCX-MHWRWJLKSA-N 0 0 466.300 4.200 40 30 JIEBRN CCOc1ccc(N(CC(=O)Nc2cccc(C#N)c2)S(=O)(=O)c2cc(C)ccc2OC)cc1 ZINC000226059570 570035036 /nfs/dbraw/zinc/03/50/36/570035036.db2.gz MOEXINADLXDGAN-UHFFFAOYSA-N 0 0 479.558 4.108 40 30 JIEBRN CCc1ccc(N[C@H]2NC(=O)/C(=C/c3ccc(OCC#N)c(I)c3)S2)cc1 ZINC000408778043 570040711 /nfs/dbraw/zinc/04/07/11/570040711.db2.gz PFORONNAIHJICP-SQWSFHKJSA-N 0 0 491.354 4.356 40 30 JIEBRN COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1cc(Br)c(OC)cc1OC ZINC000408791895 570044075 /nfs/dbraw/zinc/04/40/75/570044075.db2.gz DYVGGJXIWRYHFR-IBGZPJMESA-N 0 0 470.319 4.208 40 30 JIEBRN N#CCOc1ccc(/C=C2\SC(=O)N(c3ccccc3)C2=O)cc1I ZINC000408814571 570050092 /nfs/dbraw/zinc/05/00/92/570050092.db2.gz GAZMPMOOKOISJO-WJDWOHSUSA-N 0 0 462.268 4.434 40 30 JIEBRN C#CCOc1c(Cl)cc([C@H]2NC(=O)N=C(c3ccccc3)C2C(=O)OCC)cc1OCC ZINC000408820698 570051903 /nfs/dbraw/zinc/05/19/03/570051903.db2.gz YEPFYWWNKVGHKF-OAQYLSRUSA-N 0 0 454.910 4.079 40 30 JIEBRN COc1ccc(CN=Nc2ccc([N+](=O)[O-])cn2)cc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000408893858 570066671 /nfs/dbraw/zinc/06/66/71/570066671.db2.gz GJJDGAJTXZSPAG-UFFVCSGVSA-N 0 0 454.355 4.053 40 30 JIEBRN C/N=C1/S/C(=C/c2cc(OC)c(OCc3ccc([N+](=O)[O-])cc3)cc2Br)C(=O)N1C ZINC000408930140 570079563 /nfs/dbraw/zinc/07/95/63/570079563.db2.gz SMZYLSAPBAJSOX-OMCLJROFSA-N 0 0 492.351 4.477 40 30 JIEBRN COC(=O)COc1ccc(Br)cc1/C=C1/SC(=Nc2ccc(F)cc2)NC1=O ZINC000408966040 570087543 /nfs/dbraw/zinc/08/75/43/570087543.db2.gz YTGIFWGWFMYVLJ-CXUHLZMHSA-N 0 0 465.300 4.032 40 30 JIEBRN CCOC(=O)C1=C(C)NC(SCc2ccccc2C#N)=N[C@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000408987159 570092702 /nfs/dbraw/zinc/09/27/02/570092702.db2.gz DURIKHXHDHWCMR-QFIPXVFZSA-N 0 0 481.574 4.355 40 30 JIEBRN CCOC(=O)COc1ccc(C=C2SC(Nc3ccccc3)=C(C(=O)OCC)C2=O)cc1OC ZINC000408995378 570095194 /nfs/dbraw/zinc/09/51/94/570095194.db2.gz BWWXFVQRLAQLHG-ZHZULCJRSA-N 0 0 483.542 4.181 40 30 JIEBRN COc1cc(CN=Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])ccc1OCC(=O)Nc1ccc(C)cc1 ZINC000409007070 570098390 /nfs/dbraw/zinc/09/83/90/570098390.db2.gz MTJOTCBTVJLUCW-ZMOGYAJESA-N 0 0 479.449 4.284 40 30 JIEBRN COCc1cc(C)nc(N=NCc2ccc(OCC(=O)Nc3cccc(C)c3)c(OC)c2)c1C#N ZINC000409008637 570098742 /nfs/dbraw/zinc/09/87/42/570098742.db2.gz ZCSDRNPRYZWYLK-CCVNUDIWSA-N 0 0 473.533 4.189 40 30 JIEBRN C#CCN1C(=O)S/C(=C\c2cc(Br)c(OCC=C)c(Br)c2)C1=O ZINC000409045343 570108535 /nfs/dbraw/zinc/10/85/35/570108535.db2.gz GHKWDJWYNKGLKZ-LCYFTJDESA-N 0 0 457.143 4.446 40 30 JIEBRN CCOC(=O)C1=C(NC(=O)c2ccccc2C)S/C(=C\c2cc3c(cc2Cl)OCO3)C1=O ZINC000409053405 570110763 /nfs/dbraw/zinc/11/07/63/570110763.db2.gz CINHASSTJWBVTE-NVMNQCDNSA-N 0 0 471.918 4.239 40 30 JIEBRN CCOC(=O)C1=C(NC(=O)c2ccccc2Cl)S/C(=C\c2cccc([N+](=O)[O-])c2)C1=O ZINC000409054278 570111052 /nfs/dbraw/zinc/11/10/52/570111052.db2.gz FEYSYQJQNOLHCG-WJDWOHSUSA-N 0 0 458.879 4.110 40 30 JIEBRN C#CCN1C(=O)S/C(=C/c2cc(Cl)c(OCC(=O)Nc3ccc(F)cc3)c(OC)c2)C1=O 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472.419 4.327 40 30 JIEBRN CCOC(=O)CN1C(=O)S/C(=C/c2cc(Cl)c(OCc3ccccc3C#N)c(OC)c2)C1=O ZINC000205691004 569874143 /nfs/dbraw/zinc/87/41/43/569874143.db2.gz ROKQNLYEKJMVGZ-VXLYETTFSA-N 0 0 486.933 4.399 40 30 JIEBRN C=C(C)COc1cc2oc(=O)c(CC(=O)N3C[C@H]4C[C@@H](C3)Cn3c(=O)cccc34)c(C)c2cc1Cl ZINC000208183464 569874899 /nfs/dbraw/zinc/87/48/99/569874899.db2.gz KIVVSHRPMQEJCD-ZWKOTPCHSA-N 0 0 494.975 4.060 40 30 JIEBRN Cc1cccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc(C4(C#N)CC4)cc3)cc2)c1 ZINC000222691938 569888655 /nfs/dbraw/zinc/88/86/55/569888655.db2.gz IHOFUTNPLWCGJP-UHFFFAOYSA-N 0 0 461.543 4.369 40 30 JIEBRN COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc(C4(C#N)CC4)cc3)cc2)cc1 ZINC000222698999 569888843 /nfs/dbraw/zinc/88/88/43/569888843.db2.gz FJDDEBQPOHOKNQ-UHFFFAOYSA-N 0 0 477.542 4.069 40 30 JIEBRN COc1cccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc(C4(C#N)CC4)cc3)cc2)c1 ZINC000222737084 569889905 /nfs/dbraw/zinc/88/99/05/569889905.db2.gz CYVAGUCMAJGFMH-UHFFFAOYSA-N 0 0 477.542 4.069 40 30 JIEBRN C=CCSc1nnc(NC(=O)[C@@H](CC)N(c2cc(Cl)ccc2Cl)S(C)(=O)=O)s1 ZINC000223322709 569907486 /nfs/dbraw/zinc/90/74/86/569907486.db2.gz UGXWKXLJIBSBJX-GFCCVEGCSA-N 0 0 481.452 4.306 40 30 JIEBRN C=CCSc1nnc(NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc(C)cc2)s1 ZINC000223626704 569918283 /nfs/dbraw/zinc/91/82/83/569918283.db2.gz QUOWYDUOEVIVSQ-UHFFFAOYSA-N 0 0 478.596 4.098 40 30 JIEBRN C=CCSc1nnc(NC(=O)c2ccc(N(Cc3ccccc3F)S(C)(=O)=O)cc2)s1 ZINC000224755553 569956180 /nfs/dbraw/zinc/95/61/80/569956180.db2.gz UGIKAXMSOXXJGZ-UHFFFAOYSA-N 0 0 478.596 4.174 40 30 JIEBRN C=CCn1c(SCC(=O)Nc2cccc([N+](=O)[O-])c2)nnc1-c1cc(Br)ccc1O ZINC000408600015 569968255 /nfs/dbraw/zinc/96/82/55/569968255.db2.gz QWWGLAJDDDVYKM-UHFFFAOYSA-N 0 0 490.339 4.238 40 30 JIEBRN CC(C)COc1ccc(CN=Nc2nc(N3CCCC3)nc(N3CCCC3)n2)cc1Br ZINC000408603425 569969858 /nfs/dbraw/zinc/96/98/58/569969858.db2.gz QSGOPAILAIQKOW-ZVHZXABRSA-N 0 0 488.434 4.315 40 30 JIEBRN C=CCSc1nnc(NC(=O)CN(c2cccc(C)c2C)S(=O)(=O)c2ccccc2)s1 ZINC000225054229 569972157 /nfs/dbraw/zinc/97/21/57/569972157.db2.gz FAUGVEYYAHCQHG-UHFFFAOYSA-N 0 0 474.633 4.267 40 30 JIEBRN C=CCOc1cccc(NC(=O)CCc2cc(S(=O)(=O)N3CCCCC3)ccc2OC)c1 ZINC000225100562 569975085 /nfs/dbraw/zinc/97/50/85/569975085.db2.gz IWPAKDXHCPRTLY-UHFFFAOYSA-N 0 0 458.580 4.006 40 30 JIEBRN C=CCOc1cccc(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(OC)c(OC)c2)c1 ZINC000408617201 569976091 /nfs/dbraw/zinc/97/60/91/569976091.db2.gz IOKTZPPVUZRERM-UHFFFAOYSA-N 0 0 496.585 4.411 40 30 JIEBRN C=CCOc1ccc(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1 ZINC000408621235 569978147 /nfs/dbraw/zinc/97/81/47/569978147.db2.gz OTEHINKVGGOEDY-UHFFFAOYSA-N 0 0 496.585 4.411 40 30 JIEBRN C=CCOc1cccc(NC(=O)CN(c2cc(C)ccc2OC)S(=O)(=O)c2ccccc2)c1 ZINC000408629751 569981903 /nfs/dbraw/zinc/98/19/03/569981903.db2.gz HHPSCWJRVFIJKA-UHFFFAOYSA-N 0 0 466.559 4.402 40 30 JIEBRN CCn1c(SCC(=O)Nc2sc3c(c2C#N)CCCC3)nnc1-c1cccc(NC(C)=O)c1 ZINC000408639141 569988217 /nfs/dbraw/zinc/98/82/17/569988217.db2.gz VKDZWISSIDKMHF-UHFFFAOYSA-N 0 0 480.619 4.466 40 30 JIEBRN CCOc1cc([C@H]2C(C(=O)c3cccc([N+](=O)[O-])c3)=C(O)C(=O)N2CCCOC(C)C)ccc1O ZINC000408702928 570022993 /nfs/dbraw/zinc/02/29/93/570022993.db2.gz VRXAIAQBIQJKDQ-QFIPXVFZSA-N 0 0 484.505 4.093 40 30 JIEBRN COc1ccc(/C=N/n2c(C)nc3sc4c(c3c2=O)CCCC4)cc1I ZINC000408719580 570026336 /nfs/dbraw/zinc/02/63/36/570026336.db2.gz XLFLPNJLKMZKGN-UFFVCSGVSA-N 0 0 479.343 4.141 40 30 JIEBRN Cc1cc(CN=Nc2ccc([N+](=O)[O-])cn2)c(C)n1-c1ccc(I)cc1 ZINC000408748629 570033292 /nfs/dbraw/zinc/03/32/92/570033292.db2.gz BHIDFBHSEUKBCL-UFFVCSGVSA-N 0 0 461.263 4.448 40 30 JIEBRN COc1ccc(OC)c(/C=C2/SC(=Nc3ccc([N+](=O)[O-])cc3Br)NC2=O)c1 ZINC000408752472 570034663 /nfs/dbraw/zinc/03/46/63/570034663.db2.gz IMGDWEUEDKGZPK-LZYBPNLTSA-N 0 0 464.297 4.266 40 30 JIEBRN C#CCOc1cc(Br)c([C@@H]2C3=C(NC(C)=C2C(=O)OC)c2ccccc2C3=O)cc1OC ZINC000408792138 570044082 /nfs/dbraw/zinc/04/40/82/570044082.db2.gz IOTWOVSVOMRTTM-NRFANRHFSA-N 0 0 494.341 4.211 40 30 JIEBRN C#CCOc1ccc(Br)cc1/C=C1\SC(=Nc2ccc(C(=O)OC)cc2)NC1=O ZINC000408813077 570049591 /nfs/dbraw/zinc/04/95/91/570049591.db2.gz DUEFMQQCKQEERS-PDGQHHTCSA-N 0 0 471.332 4.139 40 30 JIEBRN COc1cc(/C=C2\SC(Nc3ccccc3F)NC2=O)cc(Br)c1OCC#N ZINC000408815462 570050333 /nfs/dbraw/zinc/05/03/33/570050333.db2.gz RJGNYBHKYFDHLI-UHFFFAOYSA-N 0 0 463.308 4.262 40 30 JIEBRN CCOC(=O)COc1ccc(/C=C2\SC(=Nc3cc(C)ccc3OC)NC2=O)cc1OCC ZINC000408871153 570059703 /nfs/dbraw/zinc/05/97/03/570059703.db2.gz WFCUZOJRNBNIOC-BKUYFWCQSA-N 0 0 470.547 4.236 40 30 JIEBRN COc1ccc(N=C2NC(=O)/C(=C/c3ccc(OC)c(OS(=O)(=O)c4ccccc4)c3)S2)cc1 ZINC000408897060 570067429 /nfs/dbraw/zinc/06/74/29/570067429.db2.gz QFPTYMXMPZUFDT-JCMHNJIXSA-N 0 0 496.566 4.363 40 30 JIEBRN C=CCN1C(=O)/C(=C/c2cc(Cl)c(OCc3ccccc3Cl)c(OC)c2)C(=O)NC1=S ZINC000408901997 570069097 /nfs/dbraw/zinc/06/90/97/570069097.db2.gz DITMHUGAMYNKIQ-OQLLNIDSSA-N 0 0 477.369 4.394 40 30 JIEBRN C=CCN1C(=O)/C(=C/c2ccc(OCc3ccc(Cl)cc3)c(Br)c2)C(=O)NC1=S ZINC000408902907 570069534 /nfs/dbraw/zinc/06/95/34/570069534.db2.gz NMAXYOLFBJYFPP-MHWRWJLKSA-N 0 0 491.794 4.494 40 30 JIEBRN CCOc1cc(/C=C2/S/C(=N\c3ccccc3CC)N(CC)C2=O)ccc1OCC(N)=O ZINC000408908583 570071605 /nfs/dbraw/zinc/07/16/05/570071605.db2.gz AOKCKTQDZXQNBW-QPVYCHHJSA-N 0 0 453.564 4.136 40 30 JIEBRN CCN1C(=O)/C(=C\c2ccc(OCC#N)c(OC)c2)S/C1=N\c1ccc(C(=O)OC)cc1 ZINC000408910454 570072335 /nfs/dbraw/zinc/07/23/35/570072335.db2.gz WQPZRDHGUPAYHR-SQJAOTTLSA-N 0 0 451.504 4.008 40 30 JIEBRN C#CCn1cc(/C=C2\S/C(=N/c3ccc(N4CCOCC4)cc3)N(C)C2=O)c2ccccc21 ZINC000408930410 570079697 /nfs/dbraw/zinc/07/96/97/570079697.db2.gz WRVACBBTYYMHSM-LTUYXDACSA-N 0 0 456.571 4.345 40 30 JIEBRN CCOC(=O)COc1ccccc1/C=C1\S/C(=N\c2ccccc2)N(CCCOC)C1=O ZINC000408930847 570079899 /nfs/dbraw/zinc/07/98/99/570079899.db2.gz CUSNITHGLWFVBG-MZHDSZJTSA-N 0 0 454.548 4.269 40 30 JIEBRN C#CCOc1c(Br)cc(/C=C2/SC(=Nc3ccc(OC)cc3)NC2=O)cc1OC ZINC000408962761 570086535 /nfs/dbraw/zinc/08/65/35/570086535.db2.gz UQPWASRERZQYBA-LDADJPATSA-N 0 0 473.348 4.370 40 30 JIEBRN COc1ccc(N=C2NC(=O)/C(=C/c3ccc(Sc4nnnn4-c4ccccc4)o3)S2)cc1 ZINC000408988577 570093268 /nfs/dbraw/zinc/09/32/68/570093268.db2.gz DUXDPXLGXUDVKD-AQTBWJFISA-N 0 0 476.543 4.307 40 30 JIEBRN COc1ccc(CN=Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1Oc1nc(Cl)ncc1F ZINC000409005003 570097564 /nfs/dbraw/zinc/09/75/64/570097564.db2.gz BWBJARQKLPLKLA-GZIVZEMBSA-N 0 0 462.781 4.332 40 30 JIEBRN COCc1cc(C)nc(N=NCc2ccc(OCC(=O)Nc3ccc(C)cc3)c(OC)c2)c1C#N ZINC000409007367 570098371 /nfs/dbraw/zinc/09/83/71/570098371.db2.gz OCQUAFIDVIQPOX-CCVNUDIWSA-N 0 0 473.533 4.189 40 30 JIEBRN CCOC(=O)[C@@H]1C[C@@H]2/C(=N/NCc3ccccc3)CCCC[C@@H]2N1S(=O)(=O)c1ccc(C)cc1 ZINC000254286890 570105580 /nfs/dbraw/zinc/10/55/80/570105580.db2.gz PDWWCEBGSRLYDA-KQGMIZRTSA-N 0 0 483.634 4.026 40 30 JIEBRN COc1cc(N2CCOCC2)ccc1/C=C1\SC(=Nc2ccccc2)N(C[C@H]2CCCO2)C1=O ZINC000254521308 570105897 /nfs/dbraw/zinc/10/58/97/570105897.db2.gz AZOORBVFOWUOJL-XTSGUXACSA-N 0 0 479.602 4.315 40 30 JIEBRN C#CCOc1c(Cl)cc(/C=C2/C(=O)N(c3ccc(OCC)cc3)C(=S)N2C)cc1OC ZINC000409049955 570109690 /nfs/dbraw/zinc/10/96/90/570109690.db2.gz RRQRDDYROBDWPY-UYRXBGFRSA-N 0 0 456.951 4.364 40 30 JIEBRN CCOC(=O)C1=C(NC(=O)c2ccccc2)S/C(=C\c2cc(OCC)c(OC)cc2C)C1=O ZINC000409053542 570110757 /nfs/dbraw/zinc/11/07/57/570110757.db2.gz ZHQFCLQYBKWOOA-ZHZULCJRSA-N 0 0 467.543 4.264 40 30 JIEBRN CCOc1cc(/C=C2/SC(=O)N([C@H](C)C(=O)OC)C2=O)ccc1OCc1ccccc1C#N ZINC000409065350 570116112 /nfs/dbraw/zinc/11/61/12/570116112.db2.gz KUVDHDIRMXVZGR-VRCTWVPOSA-N 0 0 466.515 4.134 40 30 JIEBRN CCOC(=O)C1=C(NC(=O)CC)S/C(=C\c2ccc(OCc3cccc(F)c3)c(OC)c2)C1=O ZINC000409076667 570120217 /nfs/dbraw/zinc/12/02/17/570120217.db2.gz BOHSMWMZFZROHU-MOSHPQCFSA-N 0 0 485.533 4.371 40 30 JIEBRN CCOc1cc(/C=C2\C(=O)ON=C2c2ccccc2)cc(I)c1OCC ZINC000409080734 570121651 /nfs/dbraw/zinc/12/16/51/570121651.db2.gz NYGNSEBXJDZIPE-GDNBJRDFSA-N 0 0 463.271 4.433 40 30 JIEBRN CCCC(=O)NC1=C(C(=O)OCC)C(=O)/C(=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)S1 ZINC000409093426 570125629 /nfs/dbraw/zinc/12/56/29/570125629.db2.gz YZRPQPFBNIDJKG-ATVHPVEESA-N 0 0 456.476 4.203 40 30 JIEBRN C#CCOc1c(I)cc(/C=C2\Sc3ccccc3NC2=O)cc1OC ZINC000409096850 570126976 /nfs/dbraw/zinc/12/69/76/570126976.db2.gz MHURXGKNMJRTTG-BOPFTXTBSA-N 0 0 463.296 4.397 40 30 JIEBRN C#CCN1C(=O)S/C(=C\c2cn(CC(=O)NCc3cccs3)c3c2cccc3CC)C1=O ZINC000409126144 570137971 /nfs/dbraw/zinc/13/79/71/570137971.db2.gz GYNNYVUPVYVKDZ-NDENLUEZSA-N 0 0 463.584 4.251 40 30 JIEBRN C=CCSc1n[n+]2c(c(=O)[n-]1)-c1ccccc1N[C@@H]2c1cc(Br)c(O)c(OCC)c1 ZINC000261366380 570169517 /nfs/dbraw/zinc/16/95/17/570169517.db2.gz ZIELFBIUNMLCMY-IBGZPJMESA-O 0 0 488.387 4.254 40 30 JIEBRN C=CCc1cc(/C=C2/NC(=O)N(CC)C2=O)cc(OCC)c1OCc1cccc([N+](=O)[O-])c1 ZINC000409243520 570182982 /nfs/dbraw/zinc/18/29/82/570182982.db2.gz RXVVGDLKWQICPO-DEDYPNTBSA-N 0 0 451.479 4.214 40 30 JIEBRN CCOc1cc(/C=N\O)cc(I)c1OCC(=O)Nc1cc(C)ccc1C ZINC000409261545 570187633 /nfs/dbraw/zinc/18/76/33/570187633.db2.gz CWZRFLLGTGGTCD-FBHDLOMBSA-N 0 0 468.291 4.132 40 30 JIEBRN CC[C@@H](C)Oc1c(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cccc1[N+](=O)[O-] ZINC000409282672 570191653 /nfs/dbraw/zinc/19/16/53/570191653.db2.gz QADRUYHHKVAOSI-GFCCVEGCSA-N 0 0 459.300 4.435 40 30 JIEBRN CCOC(=O)COc1ccc(C=Nn2c(=O)c3cc(Br)ccc3nc2CC)cc1Cl ZINC000409285009 570192216 /nfs/dbraw/zinc/19/22/16/570192216.db2.gz VWDTWDINFSTZCD-UHFFFAOYSA-N 0 0 492.757 4.199 40 30 JIEBRN C#CCOc1ccc([N+](=O)[O-])cc1C=Nn1c(=O)c2cc(Br)ccc2nc1C(C)(C)C ZINC000409286426 570192623 /nfs/dbraw/zinc/19/26/23/570192623.db2.gz WEKSXNSAWGBIGI-UHFFFAOYSA-N 0 0 483.322 4.259 40 30 JIEBRN C#CCOc1ccc(C=Nn2c(=O)c3cc(Br)ccc3nc2C(C)C)cc1OC ZINC000409291594 570194090 /nfs/dbraw/zinc/19/40/90/570194090.db2.gz QHTXYJJREFIZKU-UHFFFAOYSA-N 0 0 454.324 4.185 40 30 JIEBRN CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(C)n(-c2cccnc2)c1C ZINC000409293386 570194720 /nfs/dbraw/zinc/19/47/20/570194720.db2.gz HYJKKBAOSNTKPS-UHFFFAOYSA-N 0 0 450.340 4.406 40 30 JIEBRN CCOC(=O)[C@H](C)Oc1ccccc1C=Nn1c(=O)c2cc(Br)ccc2nc1C(C)C ZINC000409295583 570195177 /nfs/dbraw/zinc/19/51/77/570195177.db2.gz FHAZSSYHDHGSGC-HNNXBMFYSA-N 0 0 486.366 4.495 40 30 JIEBRN Cc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)c(C)n1-c1ccc(C)cn1 ZINC000409297073 570195689 /nfs/dbraw/zinc/19/56/89/570195689.db2.gz JRQNKUPVEUFHQN-UHFFFAOYSA-N 0 0 450.340 4.461 40 30 JIEBRN CCOC(=O)[C@@H](C)Oc1ccc(C=Nn2c(=O)c3cc(Br)ccc3nc2C(C)C)cc1 ZINC000409297870 570195949 /nfs/dbraw/zinc/19/59/49/570195949.db2.gz XXFKDZKEDXBUHB-OAHLLOKOSA-N 0 0 486.366 4.495 40 30 JIEBRN CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc([N+](=O)[O-])c1OCC#N ZINC000409298391 570196031 /nfs/dbraw/zinc/19/60/31/570196031.db2.gz MYYZHZJJCDJCOB-UHFFFAOYSA-N 0 0 484.310 4.149 40 30 JIEBRN COc1cc(OC)c(OC)cc1C=Nn1c(=O)c2cc(Br)ccc2nc1C(C)(C)C ZINC000409307755 570198450 /nfs/dbraw/zinc/19/84/50/570198450.db2.gz WDESXUCKICRQOW-UHFFFAOYSA-N 0 0 474.355 4.365 40 30 JIEBRN CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)ccc1OCC(=O)OC ZINC000409310873 570199017 /nfs/dbraw/zinc/19/90/17/570199017.db2.gz XBRPMJZMFYIWFE-UHFFFAOYSA-N 0 0 492.757 4.199 40 30 JIEBRN CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc([N+](=O)[O-])ccc1OC ZINC000409311359 570199140 /nfs/dbraw/zinc/19/91/40/570199140.db2.gz GANDBGVJPBCXJJ-UHFFFAOYSA-N 0 0 459.300 4.301 40 30 JIEBRN CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccccc1O[C@H](C)C(=O)OC ZINC000409320397 570201112 /nfs/dbraw/zinc/20/11/12/570201112.db2.gz BAOHDNDKMQIXIS-HUUCEWRRSA-N 0 0 486.366 4.495 40 30 JIEBRN CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccccc1OCC(=O)OC(C)C ZINC000409320369 570201118 /nfs/dbraw/zinc/20/11/18/570201118.db2.gz AWIZPCXAQVZTSW-UHFFFAOYSA-N 0 0 486.366 4.324 40 30 JIEBRN N#Cc1ccc(OCC(=O)N2N=C(c3ccccc3)C[C@]2(O)C(F)(F)C(F)(F)C(F)(F)F)cc1 ZINC000408563453 570202186 /nfs/dbraw/zinc/20/21/86/570202186.db2.gz MCSIXDXZNYZJKZ-SFHVURJKSA-N 0 0 489.347 4.095 40 30 JIEBRN C=CCOc1ccc([C@H](C[N+](=O)[O-])Sc2nnc(C)n2-c2ccc(OC)cc2)cc1OC ZINC000408575068 570205590 /nfs/dbraw/zinc/20/55/90/570205590.db2.gz 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CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(Cl)c(Cl)c1 ZINC000035877226 520499963 /nfs/dbraw/zinc/49/99/63/520499963.db2.gz CDBMGSBFEUPBSF-AJPKGMEUSA-N 0 0 452.334 4.170 40 30 JIEBRN CCOc1cc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@@H]3C2=O)C42CC2)ccc1OCc1ccc([N+](=O)[O-])cc1 ZINC000012411613 520638054 /nfs/dbraw/zinc/63/80/54/520638054.db2.gz WVKNGKBEFURGMZ-XAGSRLHESA-N 0 0 487.512 4.104 40 30 JIEBRN CCCCOc1ccccc1[C@H]1C(C(=O)OCCOCC)=C(C)NC2=C1C(=O)[C@@H](C(=O)OC)[C@@H](C)C2 ZINC000004789230 520917310 /nfs/dbraw/zinc/91/73/10/520917310.db2.gz PXZHVBDNQFBZRQ-OWSXEPHWSA-N 0 0 499.604 4.058 40 30 JIEBRN CCOc1ccc([C@@H]2C(C(=O)O[C@@H](C)CC)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@@H](C)C3)cc1OC ZINC000020562142 521236875 /nfs/dbraw/zinc/23/68/75/521236875.db2.gz WEZMTGIXTGJHGJ-ZRQBBWCYSA-N 0 0 485.577 4.049 40 30 JIEBRN COc1cc(CN=Nc2ccccc2[N+](=O)[O-])ccc1OS(=O)(=O)c1cc(C)ccc1C ZINC000015911625 521993273 /nfs/dbraw/zinc/99/32/73/521993273.db2.gz UKIYLSWFKPPJDO-OEAKJJBVSA-N 0 0 455.492 4.434 40 30 JIEBRN CC[C@H]1S/C(=N/N=C/c2cccc(OS(=O)(=O)c3ccc(Cl)c(Cl)c3)c2)NC1=O ZINC000009090622 523422912 /nfs/dbraw/zinc/42/29/12/523422912.db2.gz OOIGOEHJEQLVCA-PPAWOMOGSA-N 0 0 472.375 4.093 40 30 JIEBRN CC[C@@H]1S/C(=N/N=C/c2cccc(OS(=O)(=O)c3ccc(Cl)c(Cl)c3)c2)NC1=O ZINC000009090623 523606645 /nfs/dbraw/zinc/60/66/45/523606645.db2.gz OOIGOEHJEQLVCA-CTJICSLTSA-N 0 0 472.375 4.093 40 30 JIEBRN COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OCc1ccccc1)[C@H]2c1cccs1 ZINC000004765052 523943565 /nfs/dbraw/zinc/94/35/65/523943565.db2.gz RALJNBDTLUUGNV-BPSNYSSFSA-N 0 0 451.544 4.105 40 30 JIEBRN Cc1cc(C)nc(N=C(Nc2ccc(F)cc2)NS(=O)(=O)c2ccc(Br)cc2)n1 ZINC000020636358 524577039 /nfs/dbraw/zinc/57/70/39/524577039.db2.gz DKEDQWMWGBZTSF-UHFFFAOYSA-N 0 0 478.347 4.264 40 30 JIEBRN COc1ccc([C@H]2[C@H](C(=O)c3ccccc3)N3c4ccc(F)cc4C=C[C@@H]3[C@@]2(C#N)C(N)=O)cc1 ZINC000012420555 525436857 /nfs/dbraw/zinc/43/68/57/525436857.db2.gz ZVBQIKHCYDSCCN-KALPRAJFSA-N 0 0 467.500 4.080 40 30 JIEBRN Cc1ccc(-n2c(=O)/c(=C/c3ccccc3Br)s/c2=C(\C#N)C(=O)C(C)(C)C)c(C)c1 ZINC000033412975 525892183 /nfs/dbraw/zinc/89/21/83/525892183.db2.gz OZZQNTOJEXIKFN-CYMCLJIGSA-N 0 0 495.442 4.397 40 30 JIEBRN C[C@H](C(=O)NCc1cccs1)[C@H]1CC[C@@]2(C)CC[C@H](NC(=O)c3ccc(C#N)cc3)[C@@H](C)[C@@H]2[C@H]1O ZINC000020466494 526089605 /nfs/dbraw/zinc/08/96/05/526089605.db2.gz UDAIMKMHXYHGJA-DNFKRXILSA-N 0 0 493.673 4.494 40 30 biogenic,in-vitro JIEBRN C[C@H](C(=O)NCc1ccco1)[C@@H]1CC[C@@]2(C)CC[C@H](NC(=O)c3ccc(C#N)cc3)[C@@H](C)[C@@H]2[C@H]1O ZINC000020466458 526090198 /nfs/dbraw/zinc/09/01/98/526090198.db2.gz DWUIENCFGXFNKO-TWQXSTCQSA-N 0 0 477.605 4.025 40 30 biogenic,in-vitro JIEBRN O=C(CCC1CCCC1)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1 ZINC000032635145 526400388 /nfs/dbraw/zinc/40/03/88/526400388.db2.gz SHZAUBNSWCPJAX-XZHYIPMRSA-N 0 0 471.442 4.021 40 30 JIEBRN N=C(NN=C(c1ccccc1)c1ccc(N)cc1)C(=N)NN=C(c1ccccc1)c1ccc(N)cc1 ZINC000008617723 526825920 /nfs/dbraw/zinc/82/59/20/526825920.db2.gz 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C=CCc1c2c3ccnc4c3n(c2ccc1OCC(=O)NCc1ccncc1)c(=O)c1ccccc14 ZINC000008764585 554665071 /nfs/dbraw/zinc/66/50/71/554665071.db2.gz LIFXTUFOFGTMKI-UHFFFAOYSA-N 0 0 474.520 4.411 40 30 biogenic JIEBRN CCOc1cc(/C=N/N2C(=O)[C@H]3[C@@H](C2=O)[C@H]2C=C[C@@H]3CC2)ccc1OCc1ccc([N+](=O)[O-])cc1 ZINC000008826676 554716522 /nfs/dbraw/zinc/71/65/22/554716522.db2.gz RFJWHYIMVCMRNC-BRWUVLROSA-N 0 0 475.501 4.104 40 30 JIEBRN N#Cc1c(NC(=O)[C@H]2Cc3ccccc3CN2S(=O)(=O)c2cccs2)sc2c1CCCC2 ZINC000008833823 554731325 /nfs/dbraw/zinc/73/13/25/554731325.db2.gz DTYYEWJMDYCNFF-LJQANCHMSA-N 0 0 483.640 4.314 40 30 JIEBRN COC(=O)[C@@]1(C#N)[C@H]2C=Cc3ccccc3N2[C@H](C(=O)Nc2ccccc2)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000008974845 554846256 /nfs/dbraw/zinc/84/62/56/554846256.db2.gz DYIKFHWQXJRIJE-RBOWJBJUSA-N 0 0 494.507 4.284 40 30 JIEBRN CC(N=Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1[N+](=O)[O-])c1ccc(N2CCOCC2)cc1 ZINC000013139156 555336199 /nfs/dbraw/zinc/33/61/99/555336199.db2.gz RRRKVTHSOSUUBI-BWAHOGKJSA-N 0 0 495.561 4.068 40 30 JIEBRN CCN1C(=O)C[C@H](C(=O)Nc2ccccc2OC)S/C1=N\c1ccc(Br)cc1 ZINC000013423935 555397602 /nfs/dbraw/zinc/39/76/02/555397602.db2.gz SQKCLIFWVBGPFA-SLNYWTKHSA-N 0 0 462.369 4.438 40 30 JIEBRN C=CCN(C(=O)CCC(=O)Nc1nc(C)cs1)[C@@H](C(=O)NC1CCCCC1)c1ccc(OC)cc1 ZINC000013509528 555481394 /nfs/dbraw/zinc/48/13/94/555481394.db2.gz CZXAZTHBQHFRBZ-XMMPIXPASA-N 0 0 498.649 4.384 40 30 JIEBRN COc1cc(C=NN2C(=S)N=NC2c2ccc(Cl)cc2Cl)cc(OC)c1OC(C)=O ZINC000013940953 555652184 /nfs/dbraw/zinc/65/21/84/555652184.db2.gz GCAMBJBNUHSMBJ-AFPJDJCSSA-N 0 0 467.334 4.365 40 30 JIEBRN C=CCNC(=O)c1ccccc1NC(=O)c1ccc(NS(=O)(=O)c2ccc(C)cc2)c(C)c1 ZINC000010314242 555679638 /nfs/dbraw/zinc/67/96/38/555679638.db2.gz OSRIMJKAGORPNP-UHFFFAOYSA-N 0 0 463.559 4.272 40 30 JIEBRN C=CCn1c(COc2c(C)cccc2C)nnc1SCC(=O)Nc1ccc(C(=O)OC)cc1 ZINC000014133462 555701904 /nfs/dbraw/zinc/70/19/04/555701904.db2.gz ARVQVRMGBOLCAM-UHFFFAOYSA-N 0 0 466.563 4.177 40 30 JIEBRN C=CCOc1ccccc1/C=C1/SC(=O)N([C@H](N2CCOCC2)C(Cl)(Cl)Cl)C1=O 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C=CCn1c(SCC(=O)Nc2cccc(C)c2)nnc1[C@H](C)NC(=O)c1ccc(OC)cc1 ZINC000033568968 569628078 /nfs/dbraw/zinc/62/80/78/569628078.db2.gz UIKTWVYBJHFKBD-KRWDZBQOSA-N 0 0 465.579 4.003 40 30 JIEBRN C=CCn1c(CCNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)Nc1ccccc1C(C)C ZINC000033668232 569630500 /nfs/dbraw/zinc/63/05/00/569630500.db2.gz ZNPCLDFTJIWJSU-UHFFFAOYSA-N 0 0 493.633 4.299 40 30 JIEBRN C=CCn1c(SCC(=O)Nc2c(C)cccc2C)nnc1[C@@H](C)NC(=O)Cc1ccc(OC)cc1 ZINC000033738227 569632863 /nfs/dbraw/zinc/63/28/63/569632863.db2.gz RUMVMUVBGBNSSE-LJQANCHMSA-N 0 0 493.633 4.240 40 30 JIEBRN CCOc1ccccc1[C@H]1C(C(=O)O[C@@H](C)CC)=C(C)NC2=C1C(=O)[C@H](C(=O)OC)[C@H](C)C2 ZINC000033777186 569634443 /nfs/dbraw/zinc/63/44/43/569634443.db2.gz FONXOOKAIPWHAR-ZUVUYASXSA-N 0 0 455.551 4.040 40 30 JIEBRN CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(Cl)cc1 ZINC000034856690 569667438 /nfs/dbraw/zinc/66/74/38/569667438.db2.gz GCFOURIFOINHHZ-MJWYBRSISA-N 0 0 478.010 4.249 40 30 JIEBRN 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LBCNACGFBCHOBA-QGZVFWFLSA-N 0 0 450.601 4.103 40 30 JIEBRN C#CCOc1c(Br)cc(/C=C2\SC(=S)N(n3c(C)ccc3C)C2=O)cc1OC ZINC000409207777 570167819 /nfs/dbraw/zinc/16/78/19/570167819.db2.gz ZTZDBVYQKMDTGF-BOPFTXTBSA-N 0 0 477.405 4.425 40 30 JIEBRN C=CCOc1c(Br)cc(/C=C2/SC(=O)N(CCCOC)C2=O)cc1OCC ZINC000409229070 570177027 /nfs/dbraw/zinc/17/70/27/570177027.db2.gz JHKDSZSVVGVMOR-FOWTUZBSSA-N 0 0 456.358 4.485 40 30 JIEBRN C=CCOc1ccc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3CC)C2=O)cc1Br ZINC000409232479 570178332 /nfs/dbraw/zinc/17/83/32/570178332.db2.gz ILXYGJOXPYXMNC-CPNJWEJPSA-N 0 0 484.350 4.108 40 30 JIEBRN C#CCOc1ccc(/C=C2/NC(=O)N(c3ccc(Cl)cc3)C2=O)cc1I ZINC000409232587 570178410 /nfs/dbraw/zinc/17/84/10/570178410.db2.gz ABNGDZQOOWQNFL-LFIBNONCSA-N 0 0 478.673 4.054 40 30 JIEBRN C=CCOc1ccccc1/C=C1\SC(=O)N(CC(=O)Nc2ccc(Cl)c(C(=O)OC)c2)C1=O ZINC000408533021 570188814 /nfs/dbraw/zinc/18/88/14/570188814.db2.gz PHCOYZDYFFFABM-ODLFYWEKSA-N 0 0 486.933 4.366 40 30 JIEBRN CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)ccc1O[C@@H](C)C(=O)OC ZINC000409280934 570191152 /nfs/dbraw/zinc/19/11/52/570191152.db2.gz MOHFMQCNONGJTG-LBPRGKRZSA-N 0 0 492.757 4.197 40 30 JIEBRN CC[C@@H](C)Oc1ccc([N+](=O)[O-])cc1C=Nn1c(C)nc2ccc(Br)cc2c1=O ZINC000409281455 570191325 /nfs/dbraw/zinc/19/13/25/570191325.db2.gz DLLRDJKGCYRNFX-GFCCVEGCSA-N 0 0 459.300 4.435 40 30 JIEBRN CCOc1c(OC)cc(C=Nn2c(=O)c3cc(Br)ccc3nc2C(C)C)cc1[N+](=O)[O-] ZINC000409283895 570191897 /nfs/dbraw/zinc/19/18/97/570191897.db2.gz JXFWXTJRYQWYIJ-UHFFFAOYSA-N 0 0 489.326 4.480 40 30 JIEBRN COc1cc(OC)c(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1Br ZINC000409283593 570191927 /nfs/dbraw/zinc/19/19/27/570191927.db2.gz RBNNUXPMROLDDP-UHFFFAOYSA-N 0 0 481.144 4.129 40 30 JIEBRN COC(=O)[C@H](C)Oc1cc(N(C)C)ccc1C=Nn1c(=O)c2ccccc2nc1C1CCCCC1 ZINC000409290058 570193778 /nfs/dbraw/zinc/19/37/78/570193778.db2.gz JPPBDADILUPDRF-SFHVURJKSA-N 0 0 476.577 4.333 40 30 JIEBRN COc1cc(C=Nn2c(=O)c3cc(Br)ccc3nc2C(C)C)c([N+](=O)[O-])cc1OC ZINC000409293759 570194670 /nfs/dbraw/zinc/19/46/70/570194670.db2.gz ZRTIYIJBPKULBH-UHFFFAOYSA-N 0 0 475.299 4.090 40 30 JIEBRN COC(=O)COc1c(C=Nn2c(=O)c3ccccc3nc2-c2cc3ccccc3o2)cccc1[N+](=O)[O-] ZINC000409293767 570194702 /nfs/dbraw/zinc/19/47/02/570194702.db2.gz ZUNMIIKFOVLTND-UHFFFAOYSA-N 0 0 498.451 4.152 40 30 JIEBRN CCOC(=O)COc1ccccc1C=Nn1c(=O)c2cc(Br)ccc2nc1C(C)(C)C ZINC000409295598 570195158 /nfs/dbraw/zinc/19/51/58/570195158.db2.gz FIBZNYLXDQSKPE-UHFFFAOYSA-N 0 0 486.366 4.281 40 30 JIEBRN CCOC(=O)COc1ccc(C=Nn2c(=O)c3ccccc3nc2C2CCCCC2)cc1[N+](=O)[O-] ZINC000409296755 570195613 /nfs/dbraw/zinc/19/56/13/570195613.db2.gz RHQOGYMRUMARRC-UHFFFAOYSA-N 0 0 478.505 4.177 40 30 JIEBRN CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(OC(C)=O)c([N+](=O)[O-])c1 ZINC000409298293 570196035 /nfs/dbraw/zinc/19/60/35/570196035.db2.gz MONLRXPKNKRSAV-UHFFFAOYSA-N 0 0 493.701 4.091 40 30 JIEBRN CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OC)c(Br)c1 ZINC000409299701 570196299 /nfs/dbraw/zinc/19/62/99/570196299.db2.gz RTRXGVVQXVUQLN-UHFFFAOYSA-N 0 0 465.145 4.375 40 30 JIEBRN COc1cc(C=Nn2c(=O)c3cc(Br)ccc3nc2C(C)C)cc(OC)c1OC(C)=O ZINC000409304596 570197603 /nfs/dbraw/zinc/19/76/03/570197603.db2.gz LTIVIVIVGZXKGX-UHFFFAOYSA-N 0 0 488.338 4.107 40 30 JIEBRN CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)ccc1OCC(N)=O ZINC000409304524 570197631 /nfs/dbraw/zinc/19/76/31/570197631.db2.gz RSVKGFBYFJJSAK-LBPRGKRZSA-N 0 0 491.773 4.072 40 30 JIEBRN CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccn1-c1ccc(OC)cc1 ZINC000409307155 570198234 /nfs/dbraw/zinc/19/82/34/570198234.db2.gz TXRLAIHIKSRABC-UHFFFAOYSA-N 0 0 451.324 4.403 40 30 JIEBRN COc1cc(C=Nn2c(=O)c3cc(Br)ccc3nc2C(C)(C)C)ccc1OC(C)=O ZINC000409308591 570198717 /nfs/dbraw/zinc/19/87/17/570198717.db2.gz XYNXOQAFTXYSHQ-UHFFFAOYSA-N 0 0 472.339 4.273 40 30 JIEBRN CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc2c(cc1OC)OCO2 ZINC000409309390 570198775 /nfs/dbraw/zinc/19/87/75/570198775.db2.gz GLQJWPXWMVRPND-UHFFFAOYSA-N 0 0 458.312 4.121 40 30 JIEBRN CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OC)c([N+](=O)[O-])c1 ZINC000409323066 570201440 /nfs/dbraw/zinc/20/14/40/570201440.db2.gz MVGBESSGASXFMQ-UHFFFAOYSA-N 0 0 459.300 4.301 40 30 JIEBRN CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OC(C)=O)c([N+](=O)[O-])c1 ZINC000409324191 570201825 /nfs/dbraw/zinc/20/18/25/570201825.db2.gz ROCVWKBECJOEGN-GFCCVEGCSA-N 0 0 487.310 4.388 40 30 JIEBRN C#CCOc1ccc(Br)cc1[C@@H](C[N+](=O)[O-])Sc1nnc(C)n1-c1ccccc1 ZINC000408566598 570203784 /nfs/dbraw/zinc/20/37/84/570203784.db2.gz FRLGPQIDOHZKRD-LJQANCHMSA-N 0 0 473.352 4.460 40 30 JIEBRN C#CCOc1ccc([C@@H](C[N+](=O)[O-])Sc2nnc(C)n2-c2ccc(F)cc2)cc1OCC ZINC000408575030 570205561 /nfs/dbraw/zinc/20/55/61/570205561.db2.gz VPCLWCRECFWQKS-OAQYLSRUSA-N 0 0 456.499 4.236 40 30 JIEBRN CN1CCc2c(C#N)c(NC(=O)CSc3nnc(C45CC6CC(CC(C6)C4)C5)o3)sc2C1 ZINC000408581010 570206685 /nfs/dbraw/zinc/20/66/85/570206685.db2.gz FYQKNUDQCVMWPB-UHFFFAOYSA-N 0 0 469.636 4.189 40 30 JIEBRN CN1CCc2c(C#N)c(NC(=O)CSc3nc4c(c(C(F)(F)F)n3)CCCC4)sc2C1 ZINC000408582720 570207074 /nfs/dbraw/zinc/20/70/74/570207074.db2.gz PMVJGPQDVBHBEC-UHFFFAOYSA-N 0 0 467.542 4.026 40 30 JIEBRN