smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1cc(-c2oc3cc(OC(C)=O)c(OC)c(OC(C)=O)c3c(=O)c2OC)ccc1OC(C)=O ZINC000032292967 291498048 /nfs/dbraw/zinc/49/80/48/291498048.db2.gz DGHDHYGZDLRGBT-UHFFFAOYSA-N 0 0 486.429 3.262 10 0 biogenic JGAERN O=C(c1ccc(Cn2c(=O)[nH]c3ccccc3c2=O)cc1)N1CCN(c2ccc(Cl)cc2)CC1 ZINC000002952265 194177965 /nfs/dbraw/zinc/17/79/65/194177965.db2.gz BLXIVLAZCAJMMS-UHFFFAOYSA-N 0 0 474.948 3.354 10 0 aggregator JGAERN CC[C@@H](Sc1nc2ccccc2c2nc(CCn3nc(C)cc3C)nn21)C(=O)NCCCOC ZINC000002969227 194186920 /nfs/dbraw/zinc/18/69/20/194186920.db2.gz KLDSVAHCMLTKES-HXUWFJFHSA-N 0 0 481.626 3.357 10 0 JGAERN Cc1ccc(NC(=O)CSc2nnc3c4cc(S(=O)(=O)N(C)C)ccc4[nH]c3n2)cc1C ZINC000003021910 194208876 /nfs/dbraw/zinc/20/88/76/194208876.db2.gz VSXISFDHMDIPFG-UHFFFAOYSA-N 0 0 470.580 3.104 10 0 JGAERN CN(C)c1ccc(C(=O)N2CCN3C(=O)c4cc(-c5ccsc5)ccc4NC(=O)[C@H]3C2)cc1 ZINC000003841762 194363856 /nfs/dbraw/zinc/36/38/56/194363856.db2.gz AJSNFEPGGAZBHV-JOCHJYFZSA-N 0 0 460.559 3.400 10 0 biogenic JGAERN COc1ccc(CCNC(=O)CCc2nnc3n2c2ccccc2c(=O)n3CC(C)C)cc1OC ZINC000009831572 194982100 /nfs/dbraw/zinc/98/21/00/194982100.db2.gz NQJWUSDRJFZRPK-UHFFFAOYSA-N 0 0 477.565 3.009 10 0 JGAERN COc1ccc(Cn2c(=O)c3sccc3n(CC(=O)Nc3ccc(C(C)=O)cc3)c2=O)cc1 ZINC000057426595 195340895 /nfs/dbraw/zinc/34/08/95/195340895.db2.gz BCJFHQQWEIDGLE-UHFFFAOYSA-N 0 0 463.515 3.123 10 0 JGAERN CC(C)Cn1nc(C(=O)NCc2cccnc2)c2c1CCN(C(=O)[C@@H]1COc3ccccc3C1)C2 ZINC000014535453 519534541 /nfs/dbraw/zinc/53/45/41/519534541.db2.gz YTDPMUSAAHXCIC-NRFANRHFSA-N 0 0 473.577 3.000 10 0 JGAERN CC(C)NC(=O)CCn1c2nn(Cc3c(F)cccc3Cl)c(=O)n2c2ccc(Cl)cc2c1=O ZINC000033291976 519704522 /nfs/dbraw/zinc/70/45/22/519704522.db2.gz NSGPAQXHUHHZKY-UHFFFAOYSA-N 0 0 492.338 3.220 10 0 JGAERN CC(C)NC(=O)c1cn(Cc2ccccc2)cc(C(=O)NCCc2c[nH]c3ccccc23)c1=O ZINC000012279144 519718546 /nfs/dbraw/zinc/71/85/46/519718546.db2.gz RZGJKAIILCKHHY-UHFFFAOYSA-N 0 0 456.546 3.489 10 0 JGAERN CC(=O)OCC(=O)O[C@H]1C[C@H]2[C@@H]3CC[C@H]4Cc5c(cnn5C(C)=O)C[C@]4(C)[C@H]3CC[C@]2(C)C1=O ZINC000077269766 519754953 /nfs/dbraw/zinc/75/49/53/519754953.db2.gz XNEVNNCSZWELGO-HCQQLGGCSA-N 0 0 470.566 3.155 10 0 in-vitro JGAERN CCCC(=O)Nc1cccc([C@@H]2OC(=O)N(Cc3ccccc3)[C@H]2C(=O)N2CCN(C(C)=O)CC2)c1 ZINC000036218699 519880204 /nfs/dbraw/zinc/88/02/04/519880204.db2.gz PAQQVGWHWIMXMQ-RPBOFIJWSA-N 0 0 492.576 3.178 10 0 JGAERN CCCC(=O)Nc1cccc([C@H]2OC(=O)N(Cc3ccccc3)[C@@H]2C(=O)N2CCN(C(C)=O)CC2)c1 ZINC000036218700 519880241 /nfs/dbraw/zinc/88/02/41/519880241.db2.gz PAQQVGWHWIMXMQ-LOSJGSFVSA-N 0 0 492.576 3.178 10 0 JGAERN CCNC(=O)c1nn(Cc2cccc(OC)c2)c2c1CN(C(=O)c1ccc3ncccc3c1)CC2 ZINC000014750897 519902424 /nfs/dbraw/zinc/90/24/24/519902424.db2.gz ZDODMXATDUIORX-UHFFFAOYSA-N 0 0 469.545 3.436 10 0 JGAERN CCN(C)C(=O)c1nn(-c2ccc(Cl)cc2)c(=O)n(Cc2ccc(C(F)(F)F)cc2)c1=O ZINC000036085698 520223243 /nfs/dbraw/zinc/22/32/43/520223243.db2.gz YBVYQKJMALNPTO-UHFFFAOYSA-N 0 0 466.847 3.207 10 0 JGAERN CCN(CC)C(=O)c1cn(C[C@@H]2CCCN(C(=O)Cc3csc(-c4ccccc4)n3)C2)nn1 ZINC000012456621 520563984 /nfs/dbraw/zinc/56/39/84/520563984.db2.gz DEEUSGGDOBQRED-GOSISDBHSA-N 0 0 466.611 3.365 10 0 JGAERN CC1CCC(NS(=O)(=O)c2ccc3c(c2)NC(=O)[C@H](CC(=O)N2CCCC2)CS3)CC1 ZINC000033290383 520954537 /nfs/dbraw/zinc/95/45/37/520954537.db2.gz XEUZBOGRJHFZDG-AQFXKWCLSA-N 0 0 465.641 3.217 10 0 JGAERN CC1CCN(C(=O)Cn2c(=O)/c(=C/c3ccc(F)cc3)s/c2=C\C(=O)c2ccc(Cl)cc2)CC1 ZINC000033479937 520981590 /nfs/dbraw/zinc/98/15/90/520981590.db2.gz QHHIDMZXOSUJCK-REWGPEIWSA-N 0 0 499.007 3.453 10 0 JGAERN CCCC[C@@H](CC)C(=O)Nc1ccc(N(CC)CC)c(S(=O)(=O)NCCN2CCOCC2)c1 ZINC000034919657 521020011 /nfs/dbraw/zinc/02/00/11/521020011.db2.gz LDHJVUDWKWRAJT-HXUWFJFHSA-N 0 0 482.691 3.298 10 0 JGAERN CC1CCN(S(=O)(=O)c2ccc3nc(Nc4ccc(S(N)(=O)=O)cc4)ccc3c2)CC1 ZINC000021881936 521034220 /nfs/dbraw/zinc/03/42/20/521034220.db2.gz TZUAOVSUABORQG-UHFFFAOYSA-N 0 0 460.581 3.046 10 0 JGAERN CCOC(=O)[C@@H]1CCCCN1C(=O)C[C@@]1(c2ccccc2C)CC(=O)N(C2CCCC2)C1=O ZINC000014878637 521096751 /nfs/dbraw/zinc/09/67/51/521096751.db2.gz FDHKANPVPAZWFE-LVXARBLLSA-N 0 0 454.567 3.269 10 0 JGAERN COC(=O)c1c(OCc2ccc(F)cc2)cc(=O)n2c1CCN(Cc1cccc(OC)c1OC)CC2 ZINC000014952877 521779596 /nfs/dbraw/zinc/77/95/96/521779596.db2.gz PCUHGYDGSNLVRV-UHFFFAOYSA-N 0 0 496.535 3.429 10 0 JGAERN COc1cc(=O)n2c(c1C(=O)N1CCSCC1)CCN(C(=O)c1cccc(-c3ccco3)c1)CC2 ZINC000012244216 522016538 /nfs/dbraw/zinc/01/65/38/522016538.db2.gz VZKGFMIPSFVACQ-UHFFFAOYSA-N 0 0 493.585 3.004 10 0 JGAERN CC[C@@H](C)NC(=O)c1ccc2c(c1)n1c(SCC(=O)NC(C)(C)C)nnc1n(CC(C)C)c2=O ZINC000033256730 522219848 /nfs/dbraw/zinc/21/98/48/522219848.db2.gz RMZSOIFOJFIWNJ-OAHLLOKOSA-N 0 0 486.642 3.235 10 0 JGAERN CCc1noc(C)c1C(=O)N1CCc2c(c(C(=O)N3CCOCC3)nn2CCCc2ccccc2)C1 ZINC000014745936 522826883 /nfs/dbraw/zinc/82/68/83/522826883.db2.gz PUJLQVXLTYSGGR-UHFFFAOYSA-N 0 0 491.592 3.046 10 0 JGAERN COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC(F)F)cc3)c(=O)n2[C@@H]1c1ccccc1 ZINC000033714114 522876369 /nfs/dbraw/zinc/87/63/69/522876369.db2.gz YMVXSCPSDMBBTG-LYPXWFNGSA-N 0 0 456.470 3.010 10 0 JGAERN COc1ccc(-n2c(=O)[nH]c3cc(C(=O)NCCc4ccc(Cl)cc4)ccc3c2=O)cc1OC ZINC000004792919 523310203 /nfs/dbraw/zinc/31/02/03/523310203.db2.gz RSHSIVSKSJSLDC-UHFFFAOYSA-N 0 0 479.920 3.322 10 0 JGAERN CCn1nc(C(=O)N2CCN(c3ccccc3)CC2)c2c1CCN(C(=O)COc1ccc(C)cc1)C2 ZINC000014543005 523609473 /nfs/dbraw/zinc/60/94/73/523609473.db2.gz WDIJZPSDSPEFPR-UHFFFAOYSA-N 0 0 487.604 3.138 10 0 JGAERN CC[C@H](C)NC(=O)c1ccc2c(c1)n1c(SCC(=O)Nc3cccc(Cl)c3)nnc1n(C)c2=O ZINC000033256789 524000226 /nfs/dbraw/zinc/00/02/26/524000226.db2.gz FWVOOMAHJYBLQO-ZDUSSCGKSA-N 0 0 498.996 3.494 10 0 JGAERN CC[C@H](C)NC(=O)c1nn(-c2ccc(C)cc2)c(=O)n(Cc2cccc(C(F)(F)F)c2)c1=O ZINC000036086751 524002190 /nfs/dbraw/zinc/00/21/90/524002190.db2.gz FELGJIOCIWPKFH-HNNXBMFYSA-N 0 0 460.456 3.298 10 0 JGAERN COc1ccc(CN2C[C@H](OCc3cccnc3)CN(C(=O)CCOc3ccccc3)CC2=O)cc1 ZINC000014747670 524042693 /nfs/dbraw/zinc/04/26/93/524042693.db2.gz UTLBGIQKHXWOIE-SANMLTNESA-N 0 0 489.572 3.316 10 0 JGAERN CNC(=O)[C@@H]1CCCN(C(=O)c2cccc(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)c2)C1 ZINC000021710897 524081770 /nfs/dbraw/zinc/08/17/70/524081770.db2.gz RJVBWGKWBSXJNJ-GOSISDBHSA-N 0 0 457.596 3.383 10 0 JGAERN COc1cccc([C@]2(CC(=O)N3CCC[C@H](COc4cccc(F)c4)C3)CC(=O)N(C)C2=O)c1 ZINC000014882007 524193287 /nfs/dbraw/zinc/19/32/87/524193287.db2.gz HNJJXVOZUFYLKT-HFJWLAOPSA-N 0 0 468.525 3.169 10 0 JGAERN COc1ccc(Cn2nc(C(=O)NC3CCCC3)c3c2CCN(C(=O)c2ocnc2C)C3)cc1 ZINC000014746916 524266189 /nfs/dbraw/zinc/26/61/89/524266189.db2.gz WOPPRXXWABHRNF-UHFFFAOYSA-N 0 0 463.538 3.107 10 0 JGAERN COc1ccccc1[C@]1(CC(=O)N2CCC[C@H](COc3cccc(F)c3)C2)CC(=O)N(C)C1=O ZINC000014884402 524819969 /nfs/dbraw/zinc/81/99/69/524819969.db2.gz ZYSWMAVJIUGZCV-HFJWLAOPSA-N 0 0 468.525 3.169 10 0 JGAERN C[C@H]1C[C@H](C)CN(C(=O)CCS(=O)(=O)c2cc(Br)cc3c2N(C(=O)C2CC2)CC3)C1 ZINC000008661647 524879219 /nfs/dbraw/zinc/87/92/19/524879219.db2.gz LFZLSMMOHXHUTL-GJZGRUSLSA-N 0 0 497.455 3.417 10 0 JGAERN C[C@@H]1C[C@@H](C)CN(C(=O)CCS(=O)(=O)c2cc(Br)cc3c2N(C(=O)C2CC2)CC3)C1 ZINC000008661648 525203042 /nfs/dbraw/zinc/20/30/42/525203042.db2.gz LFZLSMMOHXHUTL-HUUCEWRRSA-N 0 0 497.455 3.417 10 0 JGAERN C[C@@H](NC(=O)OCc1ccccc1)C(=O)N1CCO[C@H](COc2ccc3c(c2)CCCC3)C1 ZINC000022631770 525257245 /nfs/dbraw/zinc/25/72/45/525257245.db2.gz JTKFPZPYTPVEKN-DVECYGJZSA-N 0 0 452.551 3.487 10 0 JGAERN COc1ccc([C@]2(CC(=O)N3CCCOc4c(cccc4OC)C3)CC(=O)N(C3CC3)C2=O)cc1 ZINC000014884571 525446265 /nfs/dbraw/zinc/44/62/65/525446265.db2.gz CBHGXCRCVYWYFH-MHZLTWQESA-N 0 0 478.545 3.064 10 0 JGAERN Cc1ccc2c(c1)c(=O)n(CCC(=O)NC(C)C)c1nnc(SCC(=O)Nc3cccc(F)c3)n12 ZINC000033292127 526216711 /nfs/dbraw/zinc/21/67/11/526216711.db2.gz ZFZLOOXLNZRRLF-UHFFFAOYSA-N 0 0 496.568 3.137 10 0 JGAERN O=C(C1CCCCC1)N1CCC([C@]2(Cc3ccc(F)cc3)NC(=O)N([C@H]3CCOC3)C2=O)CC1 ZINC000012244863 526298752 /nfs/dbraw/zinc/29/87/52/526298752.db2.gz YDEPUUWCEWVKAV-NVQXNPDNSA-N 0 0 471.573 3.267 10 0 JGAERN O=C(CCS(=O)(=O)c1cc(Br)cc2c1N(C(=O)C1CC1)CC2)N1CCCCCC1 ZINC000008661640 526537495 /nfs/dbraw/zinc/53/74/95/526537495.db2.gz RVWAOZGYTCFXSJ-UHFFFAOYSA-N 0 0 483.428 3.315 10 0 JGAERN O=C(CCn1c2nn(Cc3c(F)cccc3Cl)c(=O)n2c2ccccc2c1=O)NC1CCCC1 ZINC000065306130 526669367 /nfs/dbraw/zinc/66/93/67/526669367.db2.gz UKIIXUGWEJZLKC-UHFFFAOYSA-N 0 0 483.931 3.101 10 0 JGAERN O=C(N[C@@H]1CCCC[C@H]1NC(=O)[C@H]1CCCN(S(=O)(=O)Cc2ccccc2)C1)c1ccccc1 ZINC000034899499 526889282 /nfs/dbraw/zinc/88/92/82/526889282.db2.gz JIXIAZBKBGOYIT-RBZQAINGSA-N 0 0 483.634 3.086 10 0 JGAERN Cc1nc2cc(C(=O)N3CCC([C@@]4(C)NC(=O)N(Cc5ccc(F)cc5)C4=O)CC3)ccc2[nH]1 ZINC000012246265 527133107 /nfs/dbraw/zinc/13/31/07/527133107.db2.gz VRVDENCZNCWAMS-RUZDIDTESA-N 0 0 463.513 3.373 10 0 JGAERN COc1ccc(CNS(=O)(=O)c2cc(Br)cc3c2N(C(=O)C2CC2)CC3)cc1 ZINC000002459275 554222602 /nfs/dbraw/zinc/22/26/02/554222602.db2.gz PXLMATKDANBSJL-UHFFFAOYSA-N 0 0 465.369 3.235 10 0 JGAERN O=C(N[C@H]1CCN2C(=O)c3cc(-c4cccc(C(F)(F)F)c4)ccc3NC(=O)[C@H]12)c1cnccn1 ZINC000008294995 554564818 /nfs/dbraw/zinc/56/48/18/554564818.db2.gz JMYMDRFDYBTAFS-ICSRJNTNSA-N 0 0 481.434 3.128 10 0 biogenic JGAERN O=C(CN1C(=O)COc2ccc(S(=O)(=O)Nc3ccccc3)cc21)N[C@H]1CCCc2ccccc21 ZINC000009153220 554942360 /nfs/dbraw/zinc/94/23/60/554942360.db2.gz MQAUMQXEPBEANJ-QFIPXVFZSA-N 0 0 491.569 3.407 10 0 JGAERN COc1ccc(Cn2c(CCC(=O)NCc3ccccc3OC)nc3ncccc3c2=O)cc1 ZINC000009407588 555168999 /nfs/dbraw/zinc/16/89/99/555168999.db2.gz UWHWUFMXSIKECJ-UHFFFAOYSA-N 0 0 458.518 3.106 10 0 JGAERN Cc1cc(NC(=O)CSc2nc3ccccc3c(=O)n2Cc2ccc3c(c2)OCO3)no1 ZINC000009472644 555255340 /nfs/dbraw/zinc/25/53/40/555255340.db2.gz DNLANKBUEBDYLZ-UHFFFAOYSA-N 0 0 450.476 3.201 10 0 JGAERN COc1ccc(CNC(=O)CCc2nnc3n2c2ccccc2c(=O)n3Cc2ccccc2)cc1 ZINC000009831245 555532829 /nfs/dbraw/zinc/53/28/29/555532829.db2.gz BYELCGBECVONON-UHFFFAOYSA-N 0 0 467.529 3.350 10 0 JGAERN CC1=C(C(=O)OCc2ccccc2)[C@@]2(c3cc(Br)ccc3-c3oc(N)nc32)C(=O)N1 ZINC000020568985 555822702 /nfs/dbraw/zinc/82/27/02/555822702.db2.gz PRWCJYRBCZWQRA-JOCHJYFZSA-N 0 0 466.291 3.433 10 0 JGAERN Cc1ncc2c(c1CNC(=O)c1ccc3c(c1)OCO3)CCN(C(=O)c1noc3c1CCCC3)C2 ZINC000012126222 555910270 /nfs/dbraw/zinc/91/02/70/555910270.db2.gz XYGVMWUHJUQYAX-UHFFFAOYSA-N 0 0 474.517 3.114 10 0 JGAERN CN(CCc1ccccn1)C(=O)c1cc(NS(C)(=O)=O)cc2ncn(CCc3ccccc3)c21 ZINC000012243007 555946157 /nfs/dbraw/zinc/94/61/57/555946157.db2.gz STZSQXXPZDTPRS-UHFFFAOYSA-N 0 0 477.590 3.360 10 0 JGAERN C[C@@H](Cc1ccccn1)NC(=O)c1cc(NS(C)(=O)=O)cc2ncn(CCc3ccccc3)c21 ZINC000012243253 555946662 /nfs/dbraw/zinc/94/66/62/555946662.db2.gz CTCCEBAPSMFWAT-SFHVURJKSA-N 0 0 477.590 3.407 10 0 JGAERN Cc1cc(CNC(=O)[C@@H]2CCC[C@@H]([NH2+]Cc3ccc(C(F)(F)F)cc3)CN(C)C(=O)C2)no1 ZINC000096113484 560061269 /nfs/dbraw/zinc/06/12/69/560061269.db2.gz BZSCBQPNVWUDDP-IEBWSBKVSA-N 0 0 466.504 3.425 10 0 biogenic JGAERN CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)[C@H](NC(=O)c1ccco1)C(C)C ZINC000004058015 562932152 /nfs/dbraw/zinc/93/21/52/562932152.db2.gz AEOGJXIXYQVIDD-JOCHJYFZSA-N 0 0 459.543 3.307 10 0 JGAERN CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)CCC(=O)NCc3ccccc3)c21 ZINC000008591803 562942993 /nfs/dbraw/zinc/94/29/93/562942993.db2.gz UPWNZXLHDMAILK-UHFFFAOYSA-N 0 0 479.396 3.228 10 0 JGAERN CC(C)(C)c1ccc(S(=O)(=O)N2CCC(N3CCN(Cc4ccccc4)C(=O)C3=O)CC2)cc1 ZINC000064835426 569636240 /nfs/dbraw/zinc/63/62/40/569636240.db2.gz CANCDPLWBLSRFJ-UHFFFAOYSA-N 0 0 483.634 3.008 10 0 JGAERN COc1ccccc1C(=O)N1CCc2nc(N3CCN(C)CC3)nc(Oc3ccc(F)cc3)c2C1 ZINC000034676655 569641407 /nfs/dbraw/zinc/64/14/07/569641407.db2.gz SQAQUDYEQQFEFP-UHFFFAOYSA-N 0 0 477.540 3.367 10 0 JGAERN Cc1cccc(-n2ccnc2SCC(=O)NCCS(=O)(=O)N2CCc3ccccc32)c1C ZINC000070038877 569695026 /nfs/dbraw/zinc/69/50/26/569695026.db2.gz XKPXWUZEMWDUOO-UHFFFAOYSA-N 0 0 470.620 3.090 10 0 JGAERN COc1ccc2c(c1)N1CCN(c3ccc(F)cc3)C[C@@H]1[C@H](C(=O)NCCc1ccccn1)C2 ZINC000035871685 569718967 /nfs/dbraw/zinc/71/89/67/569718967.db2.gz SQWHFFQSVRZCDN-AOYPEHQESA-N 0 0 460.553 3.456 10 0 JGAERN COc1cccc(C(=O)N2CCC3(CC2)OC[C@H](C(=O)NCC(C)C)N3C(=O)c2cccc(C)c2)c1 ZINC000035987094 569743339 /nfs/dbraw/zinc/74/33/39/569743339.db2.gz WNTNIMGNUGEMBW-XMMPIXPASA-N 0 0 493.604 3.249 10 0 JGAERN Cc1ccccc1C(=O)N1[C@H](C(=O)NCC(C)C)COC12CCN(C(=O)c1cccc(F)c1)CC2 ZINC000035987435 569743462 /nfs/dbraw/zinc/74/34/62/569743462.db2.gz ZSFASAUPZOVWGT-QHCPKHFHSA-N 0 0 481.568 3.380 10 0 JGAERN CSCO[C@@H]1[C@@H](NC(C)=O)[C@@H](OCc2ccccc2)O[C@@H]2CO[C@H](c3ccccc3)O[C@H]21 ZINC000048546844 569846370 /nfs/dbraw/zinc/84/63/70/569846370.db2.gz HMIWNGRPJSPZNL-SJUWYAIISA-N 0 0 459.564 3.253 10 0 JGAERN CCOC(=O)[C@H]1CCCN(C(=O)c2cn(C3CC3)c3cc(N4CCN(CC)CC4)c(F)cc3c2=O)C1 ZINC000051364368 569852259 /nfs/dbraw/zinc/85/22/59/569852259.db2.gz LKIKOLMEXLWEKL-SFHVURJKSA-N 0 0 498.599 3.033 10 0 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CC(=O)N1CCCc2cc(S(=O)(=O)N3CCC[C@H](C(=O)NCc4ccc(C)cc4)C3)ccc21 ZINC000008600949 519563505 /nfs/dbraw/zinc/56/35/05/519563505.db2.gz UAMGODPAWSYCKI-QFIPXVFZSA-N 0 0 469.607 3.011 10 0 JGAERN CC(=O)N1CCN(c2nc(SCc3ccc(C(=O)NCC4CC4)cc3)nc(C)c2C)CC1 ZINC000036064100 519595218 /nfs/dbraw/zinc/59/52/18/519595218.db2.gz SJGJXRIXGQCPTJ-UHFFFAOYSA-N 0 0 453.612 3.194 10 0 JGAERN CCOc1ccc(CCNC(=O)Cn2nc(CC)n3c(cc4c3cccc4OC)c2=O)cc1OCC ZINC000008604996 520950860 /nfs/dbraw/zinc/95/08/60/520950860.db2.gz WXTWJMXUWREBIN-UHFFFAOYSA-N 0 0 492.576 3.377 10 0 JGAERN CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCN(C4CCCCC4)CC3)c21 ZINC000036067281 521155454 /nfs/dbraw/zinc/15/54/54/521155454.db2.gz PXNQPIKGWXIULT-UHFFFAOYSA-N 0 0 484.460 3.387 10 0 JGAERN CCC[C@]1(C2CCN(C(=O)COc3ccccc3)CC2)NC(=O)N(CCc2ccccn2)C1=O ZINC000014986538 521315002 /nfs/dbraw/zinc/31/50/02/521315002.db2.gz YGUCWEGWQWFDNJ-AREMUKBSSA-N 0 0 464.566 3.032 10 0 JGAERN COc1cc(-c2nc3s/c(=C/c4ccc(Br)cc4)c(=O)n3n2)cc(OC)c1OC ZINC000068561546 521905892 /nfs/dbraw/zinc/90/58/92/521905892.db2.gz KNGVHBMYGGZYNI-LZYBPNLTSA-N 0 0 474.336 3.154 10 0 JGAERN CC[C@@H](C)NC(=O)c1ccc2c(c1)n1c(SCC(=O)Nc3cc(C)cc(C)c3)nnc1n(C)c2=O ZINC000033256796 522220737 /nfs/dbraw/zinc/22/07/37/522220737.db2.gz LKRPDIJDUOIIJM-MRXNPFEDSA-N 0 0 492.605 3.457 10 0 JGAERN COC(=O)C1=C(C)N=c2s/c(=C\c3ccc4cc(C)ccc4n3)c(=O)n2[C@H]1c1ccccc1 ZINC000020407729 522876264 /nfs/dbraw/zinc/87/62/64/522876264.db2.gz HSWKKIPDBIOXEE-CVGPFBNFSA-N 0 0 455.539 3.265 10 0 JGAERN COc1ccc(-c2ccnc(N[C@H]3CO[C@@H]4[C@H](OC(=O)NCc5ccccc5)CO[C@H]34)n2)cc1 ZINC000005434010 523138310 /nfs/dbraw/zinc/13/83/10/523138310.db2.gz YEZXXBUPWCGKJN-WBADGQHESA-N 0 0 462.506 3.025 10 0 biogenic JGAERN COCCCNc1ncnc2sc(C(=O)N3CCN(Cc4ccccc4OC)CC3)c(C)c21 ZINC000014991345 523382129 /nfs/dbraw/zinc/38/21/29/523382129.db2.gz LTNZZHZFSHPOKR-UHFFFAOYSA-N 0 0 469.611 3.415 10 0 JGAERN CC[C@H](C)NC(=O)c1ccc2c(c1)n1c(SCC(=O)Nc3ccc(C)cc3C)nnc1n(C)c2=O ZINC000033256791 523999862 /nfs/dbraw/zinc/99/98/62/523999862.db2.gz ZCWUSRVZKDDNTE-INIZCTEOSA-N 0 0 492.605 3.457 10 0 JGAERN CC[C@H](C)NC(=O)c1ccc2c(c1)n1c(SCC(=O)NC(C)(C)C)nnc1n(CC(C)C)c2=O ZINC000033256731 524000356 /nfs/dbraw/zinc/00/03/56/524000356.db2.gz RMZSOIFOJFIWNJ-HNNXBMFYSA-N 0 0 486.642 3.235 10 0 JGAERN COc1ccc(CN2CCN(c3cccc4c3C(=O)N(CC3(O)CCCCC3)C4=O)CC2)c(OC)c1 ZINC000014996725 524034289 /nfs/dbraw/zinc/03/42/89/524034289.db2.gz BQMWKZZJHXMDCE-UHFFFAOYSA-N 0 0 493.604 3.317 10 0 JGAERN COc1ccc(CNC(=O)c2ccc3c(c2)n2c(C)nnc2n(-c2ccc(F)cc2)c3=O)cc1 ZINC000021730957 524066970 /nfs/dbraw/zinc/06/69/70/524066970.db2.gz PDIRHIDTXAUEEH-UHFFFAOYSA-N 0 0 457.465 3.420 10 0 JGAERN CNC(=O)CN1CN(c2ccccc2)C2(CCN(C(=O)Nc3ccc(C(C)C)cc3)CC2)C1=O ZINC000016613082 524073714 /nfs/dbraw/zinc/07/37/14/524073714.db2.gz BSLWZPBUWIDITA-UHFFFAOYSA-N 0 0 463.582 3.229 10 0 JGAERN COc1ccc(F)c(C[C@@]2(CCC(=O)N(C)Cc3ccc4nccnc4c3)CCC(=O)N2)c1 ZINC000014985517 524285028 /nfs/dbraw/zinc/28/50/28/524285028.db2.gz QUXBCGINYFIMJI-VWLOTQADSA-N 0 0 450.514 3.408 10 0 JGAERN COc1ccc(N2C(=O)c3cccc(N4CCC[C@@H](C(=O)NCC(C)C)C4)c3C2=O)cc1OC ZINC000014969485 524398992 /nfs/dbraw/zinc/39/89/92/524398992.db2.gz YBPCHEPZEWJTGL-QGZVFWFLSA-N 0 0 465.550 3.493 10 0 JGAERN Cc1cc(C)n(-c2ccc(C(=O)N3CCC([C@@]4(Cc5ccccc5)NC(=O)NC4=O)CC3)cc2)n1 ZINC000014975427 524478390 /nfs/dbraw/zinc/47/83/90/524478390.db2.gz UTIKYNTXXRERJI-HHHXNRCGSA-N 0 0 471.561 3.162 10 0 JGAERN Cc1ccc(NC(=O)CSc2nnc3n2c2ccc(C)cc2c(=O)n3CCC(=O)NC(C)C)cc1 ZINC000033292118 525085619 /nfs/dbraw/zinc/08/56/19/525085619.db2.gz VTRRQWIGXRYLQV-UHFFFAOYSA-N 0 0 492.605 3.307 10 0 JGAERN Cc1ccccc1NC(=O)CSc1nnc2n1c1cc(C(=O)NC3CCCC3)ccc1c(=O)n2C ZINC000033256831 525242469 /nfs/dbraw/zinc/24/24/69/525242469.db2.gz NMZIHUKFAZLUSC-UHFFFAOYSA-N 0 0 490.589 3.293 10 0 JGAERN Cc1ccc(S(=O)(=O)CC(=O)Nc2nnc([C@H]3CC(=O)N(c4ccc(Cl)cc4)C3)s2)cc1 ZINC000020368007 525486895 /nfs/dbraw/zinc/48/68/95/525486895.db2.gz IXZWEXMVLVZYGH-AWEZNQCLSA-N 0 0 490.994 3.433 10 0 JGAERN Cc1c(C(=O)OC(C)C)sc2nc(CN(Cc3ccco3)C[C@@H](O)COCC(C)C)[nH]c(=O)c12 ZINC000036206825 525669926 /nfs/dbraw/zinc/66/99/26/525669926.db2.gz JKMGWXHMNGILBW-QGZVFWFLSA-N 0 0 491.610 3.487 10 0 JGAERN C[C@@](O)(C(=O)Nc1ccc([S@@](=O)c2ccc(S(C)(=O)=O)cc2)cc1Cl)C(F)(F)F ZINC000013914699 525758983 /nfs/dbraw/zinc/75/89/83/525758983.db2.gz DNPGWNMYTXKXSW-WVDZOPJMSA-N 0 0 469.890 3.162 10 0 JGAERN COc1cccc(CNC(=O)CSc2nnc3n2c2ccccc2c(=O)n3CC(C)C)c1 ZINC000033254963 525975072 /nfs/dbraw/zinc/97/50/72/525975072.db2.gz AIHGQKPNSZGIAN-UHFFFAOYSA-N 0 0 451.552 3.117 10 0 JGAERN O=C([C@H]1CCCN(S(=O)(=O)c2cc3c(cc2Cl)NC(=O)CO3)C1)N1CCCc2ccccc21 ZINC000045900842 526537896 /nfs/dbraw/zinc/53/78/96/526537896.db2.gz HLUOJRKEKOVFFP-INIZCTEOSA-N 0 0 489.981 3.051 10 0 JGAERN O=C(c1nn(Cc2ccncc2)c2c1CN(C(=O)c1cc(-c3ccsc3)n[nH]1)CC2)N1CCCC1 ZINC000014750910 526928400 /nfs/dbraw/zinc/92/84/00/526928400.db2.gz SIBVYTGSKZLJBI-UHFFFAOYSA-N 0 0 487.589 3.213 10 0 JGAERN CC(=O)N1CCc2cc(Br)cc(S(=O)(=O)CCC(=O)Nc3ccc(F)cc3)c21 ZINC000002458873 554222516 /nfs/dbraw/zinc/22/25/16/554222516.db2.gz FHNWSGMKJYJDNH-UHFFFAOYSA-N 0 0 469.332 3.300 10 0 JGAERN CC(=O)N1CCc2cc(Br)cc(S(=O)(=O)CCC(=O)N3C[C@H](C)C[C@H](C)C3)c21 ZINC000002458879 554222557 /nfs/dbraw/zinc/22/25/57/554222557.db2.gz YRPSMNWABLPSCZ-OKILXGFUSA-N 0 0 471.417 3.026 10 0 JGAERN O=C(CN1C(=O)COc2ccc(S(=O)(=O)Nc3ccccc3)cc21)N[C@@H]1CCCc2ccccc21 ZINC000009153219 554942350 /nfs/dbraw/zinc/94/23/50/554942350.db2.gz MQAUMQXEPBEANJ-JOCHJYFZSA-N 0 0 491.569 3.407 10 0 JGAERN CCN(Cc1ccccc1)C(=O)CN1C(=O)N(c2ccc(C)c(Cl)c2)[C@H]2CS(=O)(=O)C[C@@H]21 ZINC000010272948 555667420 /nfs/dbraw/zinc/66/74/20/555667420.db2.gz XNUDXPGFJRZSNC-SFTDATJTSA-N 0 0 475.998 3.105 10 0 JGAERN Cc1oc(-c2ccccc2NS(=O)(=O)Cc2ccccc2)nc1CNC(=O)CCn1cccn1 ZINC000011783188 555814217 /nfs/dbraw/zinc/81/42/17/555814217.db2.gz NFTLEZOAMYDTEI-UHFFFAOYSA-N 0 0 479.562 3.495 10 0 JGAERN CC1=C(C(=O)OC(C)C)[C@]2(C(=O)O1)c1cc(Br)ccc1NC(N)=C2C(=O)OC(C)C ZINC000020568992 555822894 /nfs/dbraw/zinc/82/28/94/555822894.db2.gz BIUZZDKVSVZVMR-OAQYLSRUSA-N 0 0 479.327 3.017 10 0 JGAERN O=C(NCc1ccccn1)c1nn(CCc2ccccc2)c2c1CN(C(=O)c1ccccn1)CC2 ZINC000014535289 555824274 /nfs/dbraw/zinc/82/42/74/555824274.db2.gz ZHCDBZZFLYEJKP-UHFFFAOYSA-N 0 0 466.545 3.044 10 0 JGAERN COC(=O)c1c2c(sc1S(=O)(=O)N1CCCCC1)CN(C(=O)Cc1cccc(F)c1F)CC2 ZINC000014998129 555842712 /nfs/dbraw/zinc/84/27/12/555842712.db2.gz IFUHJNYQGOQVTQ-UHFFFAOYSA-N 0 0 498.573 3.115 10 0 JGAERN CN(C[C@H](O)c1ccccc1)C(=O)C1CCN(c2cccc3c2C(=O)N(Cc2ccncc2)C3=O)CC1 ZINC000011881426 555849971 /nfs/dbraw/zinc/84/99/71/555849971.db2.gz SSPRDBCSWRKYCP-VWLOTQADSA-N 0 0 498.583 3.286 10 0 JGAERN COC(=O)c1ccc(-c2cccc3c2O[C@H](CNC(=O)c2ccc(N4CCCC4=O)cc2)C3)nc1 ZINC000011981924 555876889 /nfs/dbraw/zinc/87/68/89/555876889.db2.gz LHJAOBLIACMUAV-NRFANRHFSA-N 0 0 471.513 3.396 10 0 JGAERN COC(=O)c1c2c(sc1S(=O)(=O)N1CCCCC1)CN(C(=O)c1cc(F)cc(F)c1)CC2 ZINC000012150120 555922231 /nfs/dbraw/zinc/92/22/31/555922231.db2.gz ONBRTZPVPXPUND-UHFFFAOYSA-N 0 0 484.546 3.186 10 0 JGAERN COc1cccc(CCN2CC[C@H]3CN(S(=O)(=O)c4ccccc4)CC[C@H]3CC2=O)c1OC ZINC000015672752 555930134 /nfs/dbraw/zinc/93/01/34/555930134.db2.gz LFXMMNPVVMRCDJ-SFTDATJTSA-N 0 0 472.607 3.196 10 0 biogenic JGAERN CCCCc1nc(C)c(CC(=O)N(C)C)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 ZINC000001890619 562923949 /nfs/dbraw/zinc/92/39/49/562923949.db2.gz YJCTXBGUUHQWBW-UHFFFAOYSA-N 0 0 485.592 3.420 10 0 JGAERN CCOc1ccccc1C(=O)N[C@@H](C(=O)OCC(=O)Nc1nnc(-c2ccccc2)o1)C(C)C ZINC000004195338 562932659 /nfs/dbraw/zinc/93/26/59/562932659.db2.gz PPFNPWUFCNYZBI-HXUWFJFHSA-N 0 0 466.494 3.072 10 0 JGAERN CN(CC1CCOCC1)C(=O)C[C@@H]1C(=O)NCCN1Cc1cccc(Oc2ccccc2)c1 ZINC000012574843 562960637 /nfs/dbraw/zinc/96/06/37/562960637.db2.gz FKLKPVOEICBCEC-XMMPIXPASA-N 0 0 451.567 3.054 10 0 JGAERN CS(=O)(=O)c1ccc(-c2ccc3c(c2)C[C@H](CNC(=O)C2(N4CCOCC4)CCCCC2)O3)cc1 ZINC000019841245 563015443 /nfs/dbraw/zinc/01/54/43/563015443.db2.gz OBVZGZQYLMDIJY-HSZRJFAPSA-N 0 0 498.645 3.212 10 0 JGAERN CC(C)(C)c1cc(NC(=O)Nc2ccc3ccccc3c2)n(CC(=O)N2CCS(=O)(=O)CC2)n1 ZINC000034631879 563114125 /nfs/dbraw/zinc/11/41/25/563114125.db2.gz ZTXJXRZDKINTFZ-UHFFFAOYSA-N 0 0 483.594 3.235 10 0 in-vitro JGAERN CCS(=O)(=O)N1CCCN(c2nc3cc(Cl)ccc3c3nnc(-c4ccco4)n32)CC1 ZINC000034707775 569649944 /nfs/dbraw/zinc/64/99/44/569649944.db2.gz PKWIAOMKEIJARD-UHFFFAOYSA-N 0 0 460.947 3.053 10 0 JGAERN COc1cccc(Oc2nc(N3CCN(C)CC3)nc3c2CN(C(=O)c2cccc(OC)c2)CC3)c1 ZINC000034758625 569657295 /nfs/dbraw/zinc/65/72/95/569657295.db2.gz YOBSWTLIWNXAPB-UHFFFAOYSA-N 0 0 489.576 3.236 10 0 JGAERN CCn1cc(C(=O)NC2CCC(C)CC2)c(S(=O)(=O)N2CCN(c3cccc(C)c3C)CC2)n1 ZINC000067338475 569688157 /nfs/dbraw/zinc/68/81/57/569688157.db2.gz OFEOPBAEKYWSQM-UHFFFAOYSA-N 0 0 487.670 3.339 10 0 JGAERN CC(C)CN(C[C@@H](O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)S(=O)(=O)c1ccc(N)cc1 ZINC000077272823 569705304 /nfs/dbraw/zinc/70/53/04/569705304.db2.gz GSFKNEPGHWUCQO-DHIUTWEWSA-N 0 0 491.654 3.412 10 0 in-vitro JGAERN CCOC(=O)C1CCN(C(=O)[C@@H]2Cc3ccccc3N3CCN(c4ccccc4F)C[C@H]23)CC1 ZINC000035893679 569722837 /nfs/dbraw/zinc/72/28/37/569722837.db2.gz SRJLXBUSLGGMEY-PXDATVDWSA-N 0 0 465.569 3.495 10 0 JGAERN COc1cccc(C(=O)N2CCC3(CC2)OC[C@@H](C(=O)NCC(C)C)N3C(=O)c2cccc(C)c2)c1 ZINC000035987093 569743299 /nfs/dbraw/zinc/74/32/99/569743299.db2.gz WNTNIMGNUGEMBW-DEOSSOPVSA-N 0 0 493.604 3.249 10 0 JGAERN COc1ccc(-c2cc(C(=O)N(CCC(=O)NCc3ccco3)C[C@H]3CCCO3)no2)cc1 ZINC000036001385 569745974 /nfs/dbraw/zinc/74/59/74/569745974.db2.gz CMYNVURQKKUTCR-HXUWFJFHSA-N 0 0 453.495 3.271 10 0 JGAERN COCCNC(=O)[C@H]1CN(C(=O)c2ccc(OC)cc2)C[C@@H]1c1cccc(C(F)(F)F)c1 ZINC000036041919 569753841 /nfs/dbraw/zinc/75/38/41/569753841.db2.gz ZEUHUERXQLGHPI-UXHICEINSA-N 0 0 450.457 3.332 10 0 JGAERN 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C=Cc1ccc(Cn2nc3n(c2=O)c2cc(C(=O)N[C@H](C)CC)ccc2c(=O)n3CCC)cc1 ZINC000035481545 519319471 /nfs/dbraw/zinc/31/94/71/519319471.db2.gz IUKXUMGTQKHBKR-QGZVFWFLSA-N 0 0 459.550 3.441 10 0 JGAERN CC(C)Cn1c2nnc(SCC(=O)NC3CCCCC3)n2c2cc(C(=O)NC(C)C)ccc2c1=O ZINC000033256681 519491475 /nfs/dbraw/zinc/49/14/75/519491475.db2.gz ATLMOVFAWJDRIA-UHFFFAOYSA-N 0 0 498.653 3.379 10 0 JGAERN CC(C)n1cc(C(=O)N[C@@H](C)c2ccco2)c(=O)c(C(=O)N2CCN(c3ccccc3)C(=O)C2)c1 ZINC000014986714 519944521 /nfs/dbraw/zinc/94/45/21/519944521.db2.gz BQCUSGFQOLTXDW-SFHVURJKSA-N 0 0 476.533 3.002 10 0 JGAERN CCOc1cc(/C=C2\SC(=O)N([C@H](C)C(=O)OC)C2=O)cc(I)c1OC ZINC000033457952 520633768 /nfs/dbraw/zinc/63/37/68/520633768.db2.gz MFQXQAGUIXOOLU-PGEKAQRJSA-N 0 0 491.303 3.296 10 0 JGAERN CCOC(=O)CN1c2ccccc2CC[C@H](N[C@@H](CCc2ccccc2)C(=O)OCC)C1=O ZINC000029320036 520779935 /nfs/dbraw/zinc/77/99/35/520779935.db2.gz NKPNCAYTOLXSEG-VXKWHMMOSA-N 0 0 452.551 3.052 10 0 in-vitro JGAERN CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)CCC(=O)N3CCCCCC3)c21 ZINC000002461312 521155657 /nfs/dbraw/zinc/15/56/57/521155657.db2.gz STLLULFGVDISEW-UHFFFAOYSA-N 0 0 471.417 3.315 10 0 JGAERN CN(C)S(=O)(=O)c1ccc(NC(=O)N2CCC[C@H](C(=O)Nc3cccc(F)c3)C2)s1 ZINC000033121626 521985652 /nfs/dbraw/zinc/98/56/52/521985652.db2.gz PFUVDVAFZPAGOO-ZDUSSCGKSA-N 0 0 454.549 3.020 10 0 JGAERN CC[C@@H](C)NC(=O)c1ccc2c(c1)n1c(SCC(=O)Nc3ccc(C)cc3)nnc1n(C)c2=O ZINC000033256766 522220758 /nfs/dbraw/zinc/22/07/58/522220758.db2.gz ZMDAOJQPOFBBGN-OAHLLOKOSA-N 0 0 478.578 3.149 10 0 JGAERN CNc1c(NC(=O)COc2cc(C)c(N)c(C)c2C)c(=O)n(C)c(=O)n1-c1cccc2ccccc21 ZINC000039125171 522546662 /nfs/dbraw/zinc/54/66/62/522546662.db2.gz JGZQCKIXYRYMOQ-UHFFFAOYSA-N 0 0 487.560 3.256 10 0 JGAERN COc1ccc(/C=c2/sc3n(c2=O)[C@@H]2c4ccccc4O[C@](C)(N=3)[C@H]2C(=O)Nc2ccccc2)cc1 ZINC000020412954 523463393 /nfs/dbraw/zinc/46/33/93/523463393.db2.gz QMPISESLRCGDBP-YSNUHMAXSA-N 0 0 497.576 3.333 10 0 JGAERN COc1ccc(C(=O)N[C@H](C(=O)NC(C)C)C2CCN(C(=O)c3ccc(C)cc3)CC2)cc1 ZINC000036210282 523732039 /nfs/dbraw/zinc/73/20/39/523732039.db2.gz HXYMNFBEIYXYLT-QHCPKHFHSA-N 0 0 451.567 3.179 10 0 JGAERN COCCNC(=O)c1coc(CN(Cc2ccc3c(c2)OCO3)Cc2ccc(F)cc2F)n1 ZINC000036065907 523930545 /nfs/dbraw/zinc/93/05/45/523930545.db2.gz FHIDLYOZBBQKNV-UHFFFAOYSA-N 0 0 459.449 3.260 10 0 JGAERN CC[C@H](C)NC(=O)c1ccc2c(c1)n1c(SCC(=O)Nc3cc(C)cc(C)c3)nnc1n(C)c2=O ZINC000033256797 523999909 /nfs/dbraw/zinc/99/99/09/523999909.db2.gz LKRPDIJDUOIIJM-INIZCTEOSA-N 0 0 492.605 3.457 10 0 JGAERN COc1cccc([C@@]2(CC(=O)N3CCC[C@@H](COc4cccc(F)c4)C3)CC(=O)N(C)C2=O)c1 ZINC000014882004 524138164 /nfs/dbraw/zinc/13/81/64/524138164.db2.gz HNJJXVOZUFYLKT-DWXRJYCRSA-N 0 0 468.525 3.169 10 0 JGAERN Cc1cccc(CC(=O)N2CCC([C@@]3(Cc4ccc(F)cc4)NC(=O)N([C@H]4CCOC4)C3=O)CC2)c1 ZINC000014882039 524338577 /nfs/dbraw/zinc/33/85/77/524338577.db2.gz CFMNBJUYBBACQW-RBJSKKJNSA-N 0 0 493.579 3.237 10 0 JGAERN COc1ccc(N2C(=O)c3cccc(N4CCC[C@H](C(=O)NCC(C)C)C4)c3C2=O)cc1OC ZINC000014969489 524399294 /nfs/dbraw/zinc/39/92/94/524399294.db2.gz YBPCHEPZEWJTGL-KRWDZBQOSA-N 0 0 465.550 3.493 10 0 JGAERN COc1ccccc1CNC(=O)Cn1c(=O)cc(-c2nc(-c3ccccn3)no2)c2ccccc21 ZINC000067318649 524468120 /nfs/dbraw/zinc/46/81/20/524468120.db2.gz IOUJVFYBOVBFIV-UHFFFAOYSA-N 0 0 467.485 3.439 10 0 JGAERN COc1ccccc1N1CCN(S(=O)(=O)c2c[nH]c(-c3nnc(-c4ccccc4)o3)c2)CC1 ZINC000046914143 524556908 /nfs/dbraw/zinc/55/69/08/524556908.db2.gz KMEWSQGFXBSOKT-UHFFFAOYSA-N 0 0 465.535 3.251 10 0 JGAERN Cc1ccc(S(=O)(=O)CC(=O)Nc2nnc([C@@H]3CC(=O)N(c4ccc(Cl)cc4)C3)s2)cc1 ZINC000020368009 525485469 /nfs/dbraw/zinc/48/54/69/525485469.db2.gz IXZWEXMVLVZYGH-CQSZACIVSA-N 0 0 490.994 3.433 10 0 JGAERN C[C@@]12CO[C@@H](COc3ccccc3)O[C@@H]1CC[C@@]1(C)[C@H](CC(=O)N3CCOCC3)[C@H](O)CC[C@H]21 ZINC000004236878 525916506 /nfs/dbraw/zinc/91/65/06/525916506.db2.gz QJVHAWLNQDXPDK-SEWQFTPFSA-N 0 0 473.610 3.249 10 0 JGAERN COc1cccc(C[C@H](C2CCN(C(=O)Cc3ccn(C)c3)CC2)N(C)C(=O)C2CCOCC2)c1 ZINC000014881287 526076597 /nfs/dbraw/zinc/07/65/97/526076597.db2.gz NFVOQEVUSMRVDB-AREMUKBSSA-N 0 0 481.637 3.311 10 0 JGAERN Cc1ccc(C(=O)N[C@H](C(=O)NCc2ccco2)C2CCN(C(=O)Cc3ccccc3)CC2)cc1 ZINC000036213041 526208023 /nfs/dbraw/zinc/20/80/23/526208023.db2.gz IECMOMQVADSDBI-SANMLTNESA-N 0 0 473.573 3.484 10 0 JGAERN Cc1ccc2c(c1)c(=O)n(CCC(=O)NC(C)C)c1nnc(SCC(=O)Nc3ccccc3C)n12 ZINC000033292121 526217169 /nfs/dbraw/zinc/21/71/69/526217169.db2.gz FXKKYLSCSIRWPB-UHFFFAOYSA-N 0 0 492.605 3.307 10 0 JGAERN O=C([C@H]1CCCO1)N1CCc2c(cc(-c3ccc(F)cc3F)c(=O)n2Cc2ccccn2)C1 ZINC000020454541 526543034 /nfs/dbraw/zinc/54/30/34/526543034.db2.gz MVDBPRIRIDEFPO-HSZRJFAPSA-N 0 0 451.473 3.301 10 0 JGAERN O=C(N[C@@H](C(=O)NC1CC1)C1CCN(C(=O)c2ccc(Cl)cc2)CC1)c1ccc(F)cc1 ZINC000036208793 526853802 /nfs/dbraw/zinc/85/38/02/526853802.db2.gz IZPMOVGLONIZOV-OAQYLSRUSA-N 0 0 457.933 3.409 10 0 JGAERN Cn1c2nnc(SCC(=O)c3ccccc3)n2c2cc(C(=O)NC3CCCC3)ccc2c1=O ZINC000033256808 527127528 /nfs/dbraw/zinc/12/75/28/527127528.db2.gz SVCVWZJQIZPBRP-UHFFFAOYSA-N 0 0 461.547 3.229 10 0 JGAERN O=C1c2ccccc2C(=O)N1[C@@H]1[C@@H](O)[C@@H]2O[C@@H](c3ccccc3)OC[C@@H]2O[C@H]1OCc1ccccc1 ZINC000065734607 527131484 /nfs/dbraw/zinc/13/14/84/527131484.db2.gz XUBZHIFTRFYZLL-KJMLPBQCSA-N 0 0 487.508 3.068 10 0 in-vitro JGAERN O=C(C[C@]1(c2ccccc2Cl)CC(=O)N(C2CCCC2)C1=O)N1CCN(C2CCCC2)C(=O)C1 ZINC000012245429 527188506 /nfs/dbraw/zinc/18/85/06/527188506.db2.gz KSINNCMFQPDHRW-AREMUKBSSA-N 0 0 486.012 3.283 10 0 JGAERN O=C(NC1CC1)c1cn(CC2CCCCC2)cc(C(=O)N2CCN(Cc3cccc(F)c3)CC2)c1=O ZINC000014956466 527496642 /nfs/dbraw/zinc/49/66/42/527496642.db2.gz HXXSQCIHQBLYLZ-UHFFFAOYSA-N 0 0 494.611 3.418 10 0 JGAERN CCOC(=O)N1CCN(C(=O)[C@@H]2c3cc(OC)c(OC)cc3C(=O)N(C)[C@H]2c2ccccc2F)CC1 ZINC000004799222 554481431 /nfs/dbraw/zinc/48/14/31/554481431.db2.gz QKODPACSYNMNAL-PKTZIBPZSA-N 0 0 499.539 3.054 10 0 JGAERN COc1ccccc1-n1cc(C(=O)NCC(=O)Nc2ccc3c(c2)OCO3)c2ccccc2c1=O ZINC000009775534 555492535 /nfs/dbraw/zinc/49/25/35/555492535.db2.gz QUPORAGEYWPOSS-UHFFFAOYSA-N 0 0 471.469 3.097 10 0 JGAERN CCN(Cc1ccccc1)C(=O)CN1C(=O)N(c2ccc(C)c(Cl)c2)[C@H]2CS(=O)(=O)C[C@H]21 ZINC000010272946 555667425 /nfs/dbraw/zinc/66/74/25/555667425.db2.gz XNUDXPGFJRZSNC-RTWAWAEBSA-N 0 0 475.998 3.105 10 0 JGAERN O=C([C@H]1CCCN(c2cccc3c2C(=O)N(C[C@@H]2CCCO2)C3=O)C1)N1CCc2ccccc2C1 ZINC000011785536 555817973 /nfs/dbraw/zinc/81/79/73/555817973.db2.gz QBGXKRWRKZCOOV-VXKWHMMOSA-N 0 0 473.573 3.263 10 0 JGAERN CC1=C(C(=O)OC(C)(C)C)[C@]2(C(=O)O1)c1cc(Br)ccc1NC(N)=C2C(=O)OC(C)C ZINC000020568991 555822572 /nfs/dbraw/zinc/82/25/72/555822572.db2.gz XAKOZERUYHTGAI-JOCHJYFZSA-N 0 0 493.354 3.407 10 0 JGAERN CCCCOC(=O)C1=C(N)Nc2ccc(Br)cc2[C@]12C(=O)OC(C)=C2C(=O)OCC ZINC000020583324 555836833 /nfs/dbraw/zinc/83/68/33/555836833.db2.gz YBOHPSCQSAUJPD-OAQYLSRUSA-N 0 0 479.327 3.020 10 0 JGAERN 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O=C(Nc1ccccc1C(=O)Nc1ccccc1)c1cccc(S(=O)(=O)N2CCOCC2)c1 ZINC000002921174 527410621 /nfs/dbraw/zinc/41/06/21/527410621.db2.gz DCDMARJMISWHRI-UHFFFAOYSA-N 0 0 465.531 3.212 10 0 JGAERN CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)CCC(=O)N3C[C@@H](C)C[C@H](C)C3)c21 ZINC000002601840 554240419 /nfs/dbraw/zinc/24/04/19/554240419.db2.gz NLIRFZRMAZBTQZ-GJZGRUSLSA-N 0 0 485.444 3.417 10 0 JGAERN COc1ccc(Cl)cc1-c1ccc2c(c1)C(=O)N1CC[C@H](NC(=O)c3snnc3C)[C@H]1C(=O)N2 ZINC000003839524 554470944 /nfs/dbraw/zinc/47/09/44/554470944.db2.gz PYLPFZOBIDVHBC-HKUYNNGSSA-N 0 0 497.964 3.141 10 0 biogenic JGAERN O=C1c2ccccc2C(=O)C(n2cnc3ccccc32)=C1NS(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000006147259 554510653 /nfs/dbraw/zinc/51/06/53/554510653.db2.gz FSAINSJUQREKEK-UHFFFAOYSA-N 0 0 474.454 3.171 10 0 JGAERN CCCCN(C)C(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc3c(c2)C[C@H](C)N3C(=O)C2CC2)C1 ZINC000009429546 555196666 /nfs/dbraw/zinc/19/66/66/555196666.db2.gz VMQGRRUTXYPAIR-PKOBYXMFSA-N 0 0 461.628 3.033 10 0 JGAERN CC1CCN(S(=O)(=O)c2cn(CC(=O)N3CCCc4ccccc43)c(=O)c3ccccc32)CC1 ZINC000009559321 555354097 /nfs/dbraw/zinc/35/40/97/555354097.db2.gz ZGNMLBSJBOULFG-UHFFFAOYSA-N 0 0 479.602 3.402 10 0 JGAERN CCOC(=O)C1=C2S[C@H](C)C(=O)N2C(N)=C(C(=O)OC)[C@@H]1c1ccc(Cl)cc1Cl ZINC000009695224 555425063 /nfs/dbraw/zinc/42/50/63/555425063.db2.gz JFBZBPXASOKTEO-PELKAZGASA-N 0 0 457.335 3.173 10 0 JGAERN CC(=O)N1CCCc2cc(S(=O)(=O)N[C@H](C(=O)NCc3ccccc3Cl)C(C)C)ccc21 ZINC000009722869 555454347 /nfs/dbraw/zinc/45/43/47/555454347.db2.gz HEAGUHWMYXJQBT-QFIPXVFZSA-N 0 0 478.014 3.258 10 0 JGAERN COc1ccccc1CNC(=O)CCc1nnc2n1c1ccccc1c(=O)n2Cc1ccccc1 ZINC000009831242 555532761 /nfs/dbraw/zinc/53/27/61/555532761.db2.gz WVQPVWVGQNMQRO-UHFFFAOYSA-N 0 0 467.529 3.350 10 0 JGAERN CCOc1ccc(CCNC(=O)Cn2nc(C)n3c(cc4c3cccc4OC)c2=O)cc1OCC ZINC000009971703 555569924 /nfs/dbraw/zinc/56/99/24/555569924.db2.gz UJAOHOZGSKRJHI-UHFFFAOYSA-N 0 0 478.549 3.123 10 0 JGAERN Cc1cc(C)n(CCN2C(=O)c3cccc(N4CCC[C@H](C(=O)N5CCC(C)CC5)C4)c3C2=O)n1 ZINC000011881244 555849503 /nfs/dbraw/zinc/84/95/03/555849503.db2.gz QWYHKUMNIGMIJT-NRFANRHFSA-N 0 0 477.609 3.271 10 0 JGAERN CCn1ccc2cc(S(=O)(=O)N3CCCN(C(=O)Nc4ccc5c(c4)OCO5)CC3)ccc21 ZINC000021938997 555857595 /nfs/dbraw/zinc/85/75/95/555857595.db2.gz NSNQUJOJZLBCGC-UHFFFAOYSA-N 0 0 470.551 3.318 10 0 JGAERN C[C@H](O)c1nn(CCCN2CCN(c3cccc(Cl)c3)CC2)c(=O)n1CCOc1ccccc1 ZINC000021981274 555859271 /nfs/dbraw/zinc/85/92/71/555859271.db2.gz VKGQYGXMUUBRBD-FQEVSTJZSA-N 0 0 486.016 3.043 10 0 world JGAERN OC[C@H]1O[C@@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H]1O ZINC000022050609 555866318 /nfs/dbraw/zinc/86/63/18/555866318.db2.gz LSHLWIIYISYWAF-NNRJALBFSA-N 0 0 450.531 3.452 10 0 in-vitro JGAERN COc1cc(=O)n2c(c1C(=O)N(C)[C@H](C)c1ccco1)CCN(C(=O)C1(c3ccccc3)CC1)CC2 ZINC000012037208 555890420 /nfs/dbraw/zinc/89/04/20/555890420.db2.gz GTBWCRILVURROJ-LJQANCHMSA-N 0 0 489.572 3.400 10 0 JGAERN Cc1nc(N2CCC[C@H]2C(=O)N[C@@H]2CCc3ccccc32)nc2cc(S(C)(=O)=O)ccc12 ZINC000012039510 555892286 /nfs/dbraw/zinc/89/22/86/555892286.db2.gz GEDVQEZSDGRYGW-IRLDBZIGSA-N 0 0 450.564 3.114 10 0 JGAERN COCC(=O)Nc1cnn(-c2ccc(C(=O)N3CCN(c4cccc(Cl)c4)CC3)cc2)c1 ZINC000012191718 555939178 /nfs/dbraw/zinc/93/91/78/555939178.db2.gz GCWYOMKKSVSJFG-UHFFFAOYSA-N 0 0 453.930 3.073 10 0 JGAERN Cc1nnc2n1-c1sc3c(c1C(c1ccccc1Cl)=NC2)C[C@H](C(=O)N1CCOCC1)C3 ZINC000002016003 562924552 /nfs/dbraw/zinc/92/45/52/562924552.db2.gz FWYVRZOREBYLCY-AWEZNQCLSA-N 0 0 467.982 3.215 10 0 in-man JGAERN CC(C)Oc1cccnc1N(C)C1CCN(C(=O)c2cc3cc(NS(C)(=O)=O)ccc3[nH]2)CC1 ZINC000013760716 562989584 /nfs/dbraw/zinc/98/95/84/562989584.db2.gz GOVNLCZMXFXJSM-UHFFFAOYSA-N 0 0 485.610 3.463 10 0 JGAERN Cc1cc(C)cc(NCc2ccc3nc(NC[C@H](O)CO)n(Cc4nc(C)ccc4O)c3c2)c1 ZINC000029134124 563097805 /nfs/dbraw/zinc/09/78/05/563097805.db2.gz AOQNHSKADUIXKN-NRFANRHFSA-N 0 0 461.566 3.488 10 0 JGAERN CCN(C)c1nc(N2CCN(c3ccccc3)CC2)nc2c1CN(C(=O)c1ccccc1OC)CC2 ZINC000034676783 569641578 /nfs/dbraw/zinc/64/15/78/569641578.db2.gz HIWFASMEMABLFH-UHFFFAOYSA-N 0 0 486.620 3.466 10 0 JGAERN CCOC(=O)C1CCN(C(=O)[C@H]2Cc3ccccc3N3CCN(c4ccccc4F)C[C@H]23)CC1 ZINC000035893681 569722782 /nfs/dbraw/zinc/72/27/82/569722782.db2.gz SRJLXBUSLGGMEY-SQJMNOBHSA-N 0 0 465.569 3.495 10 0 JGAERN O=C(CCN(C[C@H]1CCCO1)C(=O)c1cc(-c2ccccc2Cl)on1)NC[C@@H]1CCCO1 ZINC000036013650 569748725 /nfs/dbraw/zinc/74/87/25/569748725.db2.gz FMRGJGFTKPKKML-DLBZAZTESA-N 0 0 461.946 3.302 10 0 JGAERN COCCN(C[C@@H]1CN(C(=O)c2ccc(C(F)(F)F)cc2)CCO1)C(=O)c1cccc(F)c1 ZINC000037609926 569799154 /nfs/dbraw/zinc/79/91/54/569799154.db2.gz ALDGQAUAEXKRER-HXUWFJFHSA-N 0 0 468.447 3.474 10 0 JGAERN COc1ccc2c(c1)N1CCN(c3ccc(F)cc3)C[C@H]1[C@H](C(=O)NCCc1ccccn1)C2 ZINC000230128639 570045231 /nfs/dbraw/zinc/04/52/31/570045231.db2.gz SQWHFFQSVRZCDN-RSXGOPAZSA-N 0 0 460.553 3.456 10 0 JGAERN O=C(Nn1c(=O)c2sccc2nc1SCc1cc(=O)n2ccccc2n1)c1ccccc1 ZINC000002925518 194171477 /nfs/dbraw/zinc/17/14/77/194171477.db2.gz PVRGFOIDSSUPPA-UHFFFAOYSA-N 0 0 461.528 3.142 10 0 JGAERN O=C(NC[C@@H]1CCCO1)c1sc(=S)n2c1[nH]c(=O)c1ccc(C(=O)NCc3ccco3)cc12 ZINC000002956590 194179770 /nfs/dbraw/zinc/17/97/70/194179770.db2.gz XGQNBINCICTUHD-AWEZNQCLSA-N 0 0 484.559 3.004 10 0 JGAERN COc1ccc(CNC(=O)CSc2nnc3n2c2ccccc2c(=O)n3-c2ccccc2)cc1 ZINC000003291080 194267217 /nfs/dbraw/zinc/26/72/17/194267217.db2.gz LWINEGOEMKKXQR-UHFFFAOYSA-N 0 0 471.542 3.451 10 0 JGAERN COc1ccccc1CNC(=O)CSc1nnc2n1c1ccccc1c(=O)n2-c1ccccc1 ZINC000003294001 194269030 /nfs/dbraw/zinc/26/90/30/194269030.db2.gz MZSHRIUCWWZPLH-UHFFFAOYSA-N 0 0 471.542 3.451 10 0 JGAERN Cc1ccc(Cn2c3nnc(SCC(=O)NCc4ccco4)n3c3ccccc3c2=O)cc1 ZINC000003511841 194334258 /nfs/dbraw/zinc/33/42/58/194334258.db2.gz FXDJIBXAQUWBJO-UHFFFAOYSA-N 0 0 459.531 3.402 10 0 JGAERN O=C1c2ccccc2C(=O)N1CCSc1nnc2n1c1ccccc1c(=O)n2-c1ccccc1 ZINC000003531901 194335909 /nfs/dbraw/zinc/33/59/09/194335909.db2.gz ALIQXLXQWCASSN-UHFFFAOYSA-N 0 0 467.510 3.422 10 0 JGAERN O=C(C1CC1)N1CCc2cc(Br)cc(S(=O)(=O)N3CCc4ccccc4C3)c21 ZINC000004758753 194395026 /nfs/dbraw/zinc/39/50/26/194395026.db2.gz HIGDVFGSQQVVJN-UHFFFAOYSA-N 0 0 461.381 3.495 10 0 JGAERN O=C(Nc1ccc(F)cc1)[C@@H](NS(=O)(=O)c1ccc2c(c1)CCC(=O)N2)c1ccccc1 ZINC000008598844 194466059 /nfs/dbraw/zinc/46/60/59/194466059.db2.gz WWBHKQMEWCJRSW-QFIPXVFZSA-N 0 0 453.495 3.369 10 0 JGAERN COc1ccccc1-n1c(C)nnc1SCC(=O)Nc1sc2c(c1C(N)=O)CCCC2 ZINC000009713032 194907440 /nfs/dbraw/zinc/90/74/40/194907440.db2.gz WIIQJGYETUTMTP-UHFFFAOYSA-N 0 0 457.581 3.354 10 0 JGAERN COc1ccccc1CNC(=O)CCc1nnc2n1c1ccccc1c(=O)n2CCCOC(C)C ZINC000009831612 194982008 /nfs/dbraw/zinc/98/20/08/194982008.db2.gz RNBMTVANTKQHOW-UHFFFAOYSA-N 0 0 477.565 3.117 10 0 JGAERN COc1cccc(CNC(=O)CCc2nnc3n2c2ccccc2c(=O)n3Cc2ccccc2)c1 ZINC000009831270 194981338 /nfs/dbraw/zinc/98/13/38/194981338.db2.gz LWUVRMOJJHPZHM-UHFFFAOYSA-N 0 0 467.529 3.350 10 0 JGAERN CC(=O)N1CCc2cc(S(=O)(=O)[C@H](C)CC(=O)Nc3cccc(-c4ccno4)c3)ccc21 ZINC000020933571 195252209 /nfs/dbraw/zinc/25/22/09/195252209.db2.gz HYAVOOZGJJEQPX-OAHLLOKOSA-N 0 0 453.520 3.442 10 0 JGAERN CC[C@H](C)NC(=O)[C@H]1COC2(CCN(C(=O)c3ccc(OC)cc3)CC2)N1C(=O)c1ccc(F)cc1 ZINC000096274777 130006889 /nfs/dbraw/zinc/00/68/89/130006889.db2.gz CPOXUHQGEACCIU-FDDCHVKYSA-N 0 0 497.567 3.223 10 0 JGAERN CCOCCC[N@H+](C)C1CCN(c2ncc(NC(=O)c3ccc(OC)cc3)cc2C(=O)[O-])CC1 ZINC000096399432 130077146 /nfs/dbraw/zinc/07/71/46/130077146.db2.gz UBHBKWQOIPDPNK-UHFFFAOYSA-N 0 0 470.570 3.368 10 0 JGAERN CC(C)(C)c1ccc2oc(CN3CCN(S(=O)(=O)c4ccc5c(c4)OCCO5)CC3)nc2c1 ZINC000064957236 519053388 /nfs/dbraw/zinc/05/33/88/519053388.db2.gz POWSRHDOAWBOQC-UHFFFAOYSA-N 0 0 471.579 3.403 10 0 JGAERN CC(=O)N1CCN(Cc2ccc3c(c2)CN(C(=O)c2scc4c2CCCC4)CCO3)CC1 ZINC000014994622 519588846 /nfs/dbraw/zinc/58/88/46/519588846.db2.gz MZWGAUKDVGFTMW-UHFFFAOYSA-N 0 0 453.608 3.326 10 0 JGAERN CC(=O)N1CCc2cc(Br)cc(S(=O)(=O)NCCN3CCCc4ccccc43)c21 ZINC000008659927 519630415 /nfs/dbraw/zinc/63/04/15/519630415.db2.gz KUDWFNKQIDSGLP-UHFFFAOYSA-N 0 0 478.412 3.089 10 0 JGAERN CC(C)CCNC(=O)c1cc(-c2ccncc2)nc2ccc(S(=O)(=O)N3CCOCC3)cc21 ZINC000006238474 519661849 /nfs/dbraw/zinc/66/18/49/519661849.db2.gz GBMKCXVVOWPVLC-UHFFFAOYSA-N 0 0 468.579 3.094 10 0 JGAERN CCCNC(=O)[C@@H](NC(=O)c1ccc2c(c1)OCO2)C1CCN(C(=O)c2ccc(Cl)cc2)CC1 ZINC000036211616 519889531 /nfs/dbraw/zinc/88/95/31/519889531.db2.gz DOICFQKSOPRVRB-QFIPXVFZSA-N 0 0 485.968 3.246 10 0 JGAERN CCNC(=O)c1cn(Cc2ccccc2)cc(C(=O)N2CCN(c3cccc(Cl)c3)CC2)c1=O ZINC000014995949 519901683 /nfs/dbraw/zinc/90/16/83/519901683.db2.gz OSOWMTUTRUEOFQ-UHFFFAOYSA-N 0 0 478.980 3.262 10 0 JGAERN CCOC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)Sc2nnc3n2c2ccccc2c(=O)n3C)c1C ZINC000016322054 521382547 /nfs/dbraw/zinc/38/25/47/521382547.db2.gz DWOPAXAYMSVFMH-CYBMUJFWSA-N 0 0 453.524 3.066 10 0 JGAERN CCOC(=O)c1nc2ccccc2nc1N1CCCN(C(=O)c2cncc(Br)c2)CC1 ZINC000023440737 521599938 /nfs/dbraw/zinc/59/99/38/521599938.db2.gz FDCVEXHNUDKBAK-UHFFFAOYSA-N 0 0 484.354 3.317 10 0 JGAERN CCCn1c2nnc(SCC(=O)Nc3cc(OC)cc(OC)c3)n2c2ccc(F)cc2c1=O ZINC000033255088 521641208 /nfs/dbraw/zinc/64/12/08/521641208.db2.gz PUDOBAXMLMRYGX-UHFFFAOYSA-N 0 0 471.514 3.341 10 0 JGAERN CCCN1C(=O)c2c(C(=O)N3CCc4ccccc43)ncn2C[C@@]1(C)C(=O)NCc1ccccc1 ZINC000035504699 521701743 /nfs/dbraw/zinc/70/17/43/521701743.db2.gz KTJXATYPKQWZTD-MHZLTWQESA-N 0 0 471.561 3.027 10 0 JGAERN COC(=O)c1c2c(sc1S(=O)(=O)NC1CCCC1)CN(Cc1cccc(F)c1)CC2 ZINC000014880135 521788582 /nfs/dbraw/zinc/78/85/82/521788582.db2.gz UHTWQQQZKCCFII-UHFFFAOYSA-N 0 0 452.573 3.453 10 0 JGAERN COC(=O)c1c2c(sc1S(=O)(=O)N1CCCCCCC1)CN(Cc1cnn(C)c1C)CC2 ZINC000014970957 521789984 /nfs/dbraw/zinc/78/99/84/521789984.db2.gz MDFYKRVGTNZAKW-UHFFFAOYSA-N 0 0 480.656 3.090 10 0 JGAERN CCc1ccccc1NC(=O)CSc1nnc2n1c1ccccc1c(=O)n2CCC(=O)NC(C)C ZINC000033292011 521879633 /nfs/dbraw/zinc/87/96/33/521879633.db2.gz CXPPTZGYSDDRQP-UHFFFAOYSA-N 0 0 492.605 3.252 10 0 JGAERN COc1cc(=O)n2c(c1C(=O)NCc1cccc(F)c1)CCN(C(=O)c1ccc(C)c(C)c1)CC2 ZINC000014993753 522018737 /nfs/dbraw/zinc/01/87/37/522018737.db2.gz 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O=C(NCc1ccc2c(c1)OCO2)c1sc(=S)n2c1[nH]c(=O)c1cc3c(cc12)OCO3 ZINC000033251527 526701202 /nfs/dbraw/zinc/70/12/02/526701202.db2.gz XOTAUMVELOCIHR-UHFFFAOYSA-N 0 0 455.473 3.371 10 0 JGAERN Cc1oc(-c2ccccc2C)nc1Cn1c(=O)c2c(C(=O)N3CCCCC3)cc(C)nc2n(C)c1=O ZINC000064986482 526741473 /nfs/dbraw/zinc/74/14/73/526741473.db2.gz LCHPRXXTBQYTON-UHFFFAOYSA-N 0 0 487.560 3.350 10 0 JGAERN O=C(c1nn(Cc2ccccc2)c2c1CN(Cc1cc3ccccc3s1)CC2)N1CCNC(=O)C1 ZINC000014742562 526926978 /nfs/dbraw/zinc/92/69/78/526926978.db2.gz BYEOQAOPAJLQDZ-UHFFFAOYSA-N 0 0 485.613 3.276 10 0 JGAERN O=C(c1nn(Cc2ccncc2)c2c1CN(C(=O)c1cc3ccccc3[nH]1)CC2)N1CCCC1 ZINC000014741820 526929196 /nfs/dbraw/zinc/92/91/96/526929196.db2.gz MYOYKZDJLMCAMS-UHFFFAOYSA-N 0 0 454.534 3.242 10 0 JGAERN O=C(C1CC1)N1CCc2cc(Br)cc(S(=O)(=O)NCc3ccc(F)cc3)c21 ZINC000002459299 554223013 /nfs/dbraw/zinc/22/30/13/554223013.db2.gz AKGRQOJPVCCMKP-UHFFFAOYSA-N 0 0 453.333 3.366 10 0 JGAERN CCOC(=O)C1=C2S[C@@H](C)C(=O)N2C(N)=C(C(=O)OC)[C@@H]1c1ccc(Cl)cc1Cl ZINC000009695223 555425043 /nfs/dbraw/zinc/42/50/43/555425043.db2.gz JFBZBPXASOKTEO-UFBFGSQYSA-N 0 0 457.335 3.173 10 0 JGAERN Cc1ccc(Cn2c3nnc(CCC(=O)NCc4ccc5c(c4)OCO5)n3c3ccccc3c2=O)cc1 ZINC000009831397 555533754 /nfs/dbraw/zinc/53/37/54/555533754.db2.gz TWKSKSACXSSQLR-UHFFFAOYSA-N 0 0 495.539 3.379 10 0 JGAERN CCN(Cc1ccccc1)C(=O)CN1C(=O)N(c2ccc(C)c(Cl)c2)[C@@H]2CS(=O)(=O)C[C@H]21 ZINC000010272949 555667396 /nfs/dbraw/zinc/66/73/96/555667396.db2.gz XNUDXPGFJRZSNC-NHCUHLMSSA-N 0 0 475.998 3.105 10 0 JGAERN COCCN1C(=O)C[C@@](CC(=O)N2CCN(c3ccc(C)cc3C)CC2)(c2ccccc2Cl)C1=O ZINC000011783805 555814942 /nfs/dbraw/zinc/81/49/42/555814942.db2.gz AVQQBBXTUIUDLY-MHZLTWQESA-N 0 0 498.023 3.339 10 0 JGAERN CCc1nc2cc(C(=O)N3CCC[C@H]3C(=O)OC)cc(NC(=O)c3ccccc3OC)c2n1C ZINC000011784542 555816287 /nfs/dbraw/zinc/81/62/87/555816287.db2.gz UOCPMQBCIPZNGZ-IBGZPJMESA-N 0 0 464.522 3.174 10 0 JGAERN O=C(NCc1ccco1)c1cn(C[C@H]2CCCO2)cc(C(=O)NC2CCCCCCC2)c1=O ZINC000015003014 555848198 /nfs/dbraw/zinc/84/81/98/555848198.db2.gz SZDRBIQBPUMBGF-HXUWFJFHSA-N 0 0 455.555 3.393 10 0 JGAERN Cc1cc(C)n(CCN2C(=O)c3cccc(N4CCC[C@@H](C(=O)N5CCC(C)CC5)C4)c3C2=O)n1 ZINC000011881243 555849541 /nfs/dbraw/zinc/84/95/41/555849541.db2.gz QWYHKUMNIGMIJT-OAQYLSRUSA-N 0 0 477.609 3.271 10 0 JGAERN CC(=O)N1CCN(C(=O)C2CCN(c3cccc4c3C(=O)N([C@H](C)c3cccs3)C4=O)CC2)CC1 ZINC000011882233 555850625 /nfs/dbraw/zinc/85/06/25/555850625.db2.gz FZRJMTRTHKLIRA-QGZVFWFLSA-N 0 0 494.617 3.012 10 0 JGAERN CCOc1ccc2nc(N3CCC[C@@H](C(=O)N4CCC(O)(c5ccccn5)CC4)C3)nc(C)c2c1 ZINC000015007606 555851914 /nfs/dbraw/zinc/85/19/14/555851914.db2.gz FABXMWOHMFSLQT-HXUWFJFHSA-N 0 0 475.593 3.459 10 0 JGAERN OC[C@@H]1O[C@@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H]1O ZINC000022050604 555866273 /nfs/dbraw/zinc/86/62/73/555866273.db2.gz LSHLWIIYISYWAF-JSLVBRCRSA-N 0 0 450.531 3.452 10 0 in-vitro JGAERN Cc1nn(C)c(C)c1CN(C(=O)c1ccc(-n2cc(NC(=O)[C@H]3CCOC3)cn2)cc1)C1CC1 ZINC000012055005 555898238 /nfs/dbraw/zinc/89/82/38/555898238.db2.gz OKIXAGMDDYMQKB-IBGZPJMESA-N 0 0 462.554 3.002 10 0 JGAERN O=C(NCc1cccs1)c1cccnc1N1CCN(C(=O)NCc2ccccc2F)CC1 ZINC000023332468 556043338 /nfs/dbraw/zinc/04/33/38/556043338.db2.gz HJLCYUYGJRCNBL-UHFFFAOYSA-N 0 0 453.543 3.244 10 0 JGAERN O=S(=O)(c1ccc(C(F)(F)F)cc1)N1CCN(c2c(-c3ccccc3)cnc3ncnn32)CC1 ZINC000025155442 556196393 /nfs/dbraw/zinc/19/63/93/556196393.db2.gz IZAQOIJTEDOFRF-UHFFFAOYSA-N 0 0 488.495 3.321 10 0 JGAERN COc1ccc(S(=O)(=O)N2Cc3ccccc3C[C@@H]2C(=O)Nc2ccc3c(c2)OCO3)cc1 ZINC000003312967 562926971 /nfs/dbraw/zinc/92/69/71/562926971.db2.gz OMWMOMJABDTJDR-OAQYLSRUSA-N 0 0 466.515 3.178 10 0 JGAERN CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)CCC(=O)NCCc3ccccc3)c21 ZINC000008591782 562942986 /nfs/dbraw/zinc/94/29/86/562942986.db2.gz NJJGHKYIKCTDNM-UHFFFAOYSA-N 0 0 493.423 3.271 10 0 JGAERN C[C@@H]1C[C@@H]2[C@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@]3(F)[C@@H](O)C[C@]2(C)[C@]1(O)C(=O)COC(=O)C(C)(C)C ZINC000009212332 562955713 /nfs/dbraw/zinc/95/57/13/562955713.db2.gz JWRMHDSINXPDHB-DFELZLQNSA-N 0 0 494.575 3.441 10 0 JGAERN CN(CC1CCOCC1)C(=O)C[C@H]1C(=O)NCCN1Cc1cccc(Oc2ccccc2)c1 ZINC000012574835 562960620 /nfs/dbraw/zinc/96/06/20/562960620.db2.gz FKLKPVOEICBCEC-DEOSSOPVSA-N 0 0 451.567 3.054 10 0 JGAERN CS(=O)(=O)c1ccc(-c2ccc3c(c2)C[C@@H](CNC(=O)C2(N4CCOCC4)CCCCC2)O3)cc1 ZINC000019841249 563015396 /nfs/dbraw/zinc/01/53/96/563015396.db2.gz OBVZGZQYLMDIJY-QHCPKHFHSA-N 0 0 498.645 3.212 10 0 JGAERN O=C(CN1CCN(CCOCCO)CC1)N1c2ccccc2Sc2ccc(C(F)(F)F)cc21 ZINC000020494273 563016136 /nfs/dbraw/zinc/01/61/36/563016136.db2.gz FRPVEAPVRYPJGG-UHFFFAOYSA-N 0 0 481.540 3.461 10 0 JGAERN COC(=O)C1=C(C)NC(COC(N)=O)=C(C(=O)OC(C)C)[C@@H]1c1cccc(Cl)c1Cl ZINC000030690469 563107839 /nfs/dbraw/zinc/10/78/39/563107839.db2.gz WTOVRSWDBLIFHU-OAHLLOKOSA-N 0 0 457.310 3.428 10 0 in-man JGAERN C/C1=C/C(=O)OC[C@]23CCC(C)=C[C@H]2O[C@@H]2C[C@@H](OC(=O)/C=C\C=C/C(=O)OCC1)[C@@]3(C)[C@]21CO1 ZINC000031164367 563107891 /nfs/dbraw/zinc/10/78/91/563107891.db2.gz GXCGYHWSYNQVHU-GYDJLPFWSA-N 0 0 484.545 3.120 10 0 JGAERN Cc1ccc(C(=O)Nc2ccc(OCc3cc(C(=O)NCCCN4CCOCC4)no3)cc2)cc1 ZINC000065027050 569651826 /nfs/dbraw/zinc/65/18/26/569651826.db2.gz NVUZUMOEZSAZPB-UHFFFAOYSA-N 0 0 478.549 3.266 10 0 JGAERN CCc1noc(-c2ccnc(-n3cnc(C(=O)N4CCN(c5ccc(C)cc5C)CC4)c3)c2)n1 ZINC000072328609 569702455 /nfs/dbraw/zinc/70/24/55/569702455.db2.gz JZMHXVSXWSPXKC-UHFFFAOYSA-N 0 0 457.538 3.459 10 0 JGAERN Cc1ccccc1C(=O)N1[C@@H](C(=O)NCC(C)C)COC12CCN(C(=O)c1cccc(F)c1)CC2 ZINC000035987436 569743482 /nfs/dbraw/zinc/74/34/82/569743482.db2.gz ZSFASAUPZOVWGT-HSZRJFAPSA-N 0 0 481.568 3.380 10 0 JGAERN O=C(Nc1ccc(N2CCN(Cc3ccc(F)cc3)CC2)c(C(=O)N2CCOCC2)c1)c1ccco1 ZINC000036027560 569750939 /nfs/dbraw/zinc/75/09/39/569750939.db2.gz APWSZDGXFAQKNK-UHFFFAOYSA-N 0 0 492.551 3.466 10 0 JGAERN O=C(N[C@H](Cc1ccccc1)C(=O)N1CCOCC1)c1csc(Nc2ccc(F)cc2)n1 ZINC000037425786 569789013 /nfs/dbraw/zinc/78/90/13/569789013.db2.gz ZRMZBZQAPQPJNL-LJQANCHMSA-N 0 0 454.527 3.226 10 0 JGAERN Cc1ccc(C)c(OCC(=O)c2ccc3c(c2)N(CCCC(=O)NC[C@@H]2CCCO2)C(=O)CO3)c1 ZINC000037512167 569792041 /nfs/dbraw/zinc/79/20/41/569792041.db2.gz OFIYQPJMKSMWCA-NRFANRHFSA-N 0 0 480.561 3.366 10 0 JGAERN CCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)N2CC(=O)Nc4ccccc42)cn3C2CC2)CC1 ZINC000051364357 569852314 /nfs/dbraw/zinc/85/23/14/569852314.db2.gz XBBWDZKRKJZTHI-UHFFFAOYSA-N 0 0 489.551 3.216 10 0 JGAERN O=C([C@@H]1C[C@@H](Sc2nc3ccccc3[nH]2)CN1Cc1cc(F)ccc1F)N1CCOCC1 ZINC000052596127 569852493 /nfs/dbraw/zinc/85/24/93/569852493.db2.gz YVRLFILUBHFTBE-UTKZUKDTSA-N 0 0 458.534 3.435 10 0 JGAERN Cc1cn([C@H]2CN(C(c3ccccc3)(c3ccccc3)c3ccccc3)C[C@@H](CO)O2)c(=O)[nH]c1=O ZINC000113767108 569861991 /nfs/dbraw/zinc/86/19/91/569861991.db2.gz SINOYLIIFJJPCM-IZZNHLLZSA-N 0 0 483.568 3.029 10 0 JGAERN CCOC(=O)[C@H]1[C@@H](C(C)=O)[C@@](C)(O)C[C@H](C(=O)OCC)[C@H]1c1cccc(Br)c1 ZINC000216654148 569879222 /nfs/dbraw/zinc/87/92/22/569879222.db2.gz MNSVHXMEPQEUOL-CXBOPNHVSA-N 0 0 455.345 3.251 10 0 JGAERN Cc1nc(N2CCC[C@H]2C(=O)N[C@H]2CCc3ccccc32)nc2cc(S(C)(=O)=O)ccc12 ZINC000244633502 570054156 /nfs/dbraw/zinc/05/41/56/570054156.db2.gz GEDVQEZSDGRYGW-UNMCSNQZSA-N 0 0 450.564 3.114 10 0 JGAERN CCNC(=O)N1CCN(CC2=C(C(=O)OCC)[C@@H](c3ccc(C(C)C)cc3)NC(=O)N2C)C[C@H]1C ZINC000245325950 570064432 /nfs/dbraw/zinc/06/44/32/570064432.db2.gz CBCGMLJWPNSIIE-WZONZLPQSA-N 0 0 485.629 3.059 10 0 JGAERN O=S(=O)(NCc1ccco1)c1ccc(Cc2ccc(S(=O)(=O)NCc3ccco3)cc2)cc1 ZINC000003017768 194207553 /nfs/dbraw/zinc/20/75/53/194207553.db2.gz PKVLHCDJNRXGAJ-UHFFFAOYSA-N 0 0 486.571 3.420 10 0 JGAERN O=C(CSc1nnc2n1c1ccccc1c(=O)n2-c1ccccc1)NCCc1ccccc1 ZINC000003295626 194270120 /nfs/dbraw/zinc/27/01/20/194270120.db2.gz CNWIZRQJTMAQJR-UHFFFAOYSA-N 0 0 455.543 3.484 10 0 JGAERN O=C(Nc1cccc(C(F)(F)F)c1)O[C@@H]1CO[C@@H]2[C@@H](n3cc(-c4ccccn4)nn3)CO[C@H]12 ZINC000003842094 194363892 /nfs/dbraw/zinc/36/38/92/194363892.db2.gz LWZRIDDYRTXGSJ-WJFTUGDTSA-N 0 0 461.400 3.315 10 0 biogenic JGAERN O=C(C1CC1)N1CCc2cc(Br)cc(S(=O)(=O)N3CCN(c4ccccc4)CC3)c21 ZINC000004734540 194394658 /nfs/dbraw/zinc/39/46/58/194394658.db2.gz RAKZFZGBKSIRDQ-UHFFFAOYSA-N 0 0 490.423 3.259 10 0 JGAERN COc1cc(NC(=O)CCc2nnc3n2c2ccccc2c(=O)n3CC(C)C)cc(OC)c1OC ZINC000009968903 195041799 /nfs/dbraw/zinc/04/17/99/195041799.db2.gz YLQFHZJAYJXGMQ-UHFFFAOYSA-N 0 0 479.537 3.297 10 0 JGAERN CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Cl)cc3)c(=O)n2[C@H]1c1cccc(OC)c1 ZINC000020609340 195182445 /nfs/dbraw/zinc/18/24/45/195182445.db2.gz PRYXUISTTBQNEO-SRKIZSPNSA-N 0 0 468.962 3.460 10 0 JGAERN O=C(Cc1ccccc1)N1CCC(c2noc(-c3ccc(S(=O)(=O)N4CCCC4)cc3)n2)CC1 ZINC000020869121 195235491 /nfs/dbraw/zinc/23/54/91/195235491.db2.gz HNXRUOHDSVXORM-UHFFFAOYSA-N 0 0 480.590 3.470 10 0 JGAERN O=C(OC[C@H]1CCCO1)c1ccc2c(c1)N(CCN1CCOCC1)C(=O)c1ccccc1S2 ZINC000021939742 195338413 /nfs/dbraw/zinc/33/84/13/195338413.db2.gz INZCSFZDJQHUGN-LJQANCHMSA-N 0 0 468.575 3.466 10 0 JGAERN O=C(Cn1nc2c(-c3nc(-c4ccccc4)no3)cccn2c1=O)NCc1ccc(Cl)cc1 ZINC000057504015 195349052 /nfs/dbraw/zinc/34/90/52/195349052.db2.gz GGDLYTUACVWWNV-UHFFFAOYSA-N 0 0 460.881 3.183 10 0 JGAERN Cc1ccc(NC(=O)Cn2nc3n(c2=O)c2ccccc2c(=O)n3CCc2ccccc2)cc1C ZINC000064580793 195445469 /nfs/dbraw/zinc/44/54/69/195445469.db2.gz HEBNTCXFBIXEBG-UHFFFAOYSA-N 0 0 467.529 3.309 10 0 JGAERN CC(C)(C)NC(=O)c1cn(C2CCCCC2)cc(C(=O)N2CCN(Cc3ccncc3)CC2)c1=O ZINC000020119415 518752422 /nfs/dbraw/zinc/75/24/22/518752422.db2.gz JEKWKVNFCCKLSP-UHFFFAOYSA-N 0 0 479.625 3.235 10 0 JGAERN CC(C)Cn1c2nnc(SCC(=O)NC(C)C)n2c2cc(C(=O)NC3CCCCC3)ccc2c1=O ZINC000033256703 519491350 /nfs/dbraw/zinc/49/13/50/519491350.db2.gz RXIZLKCRLPLWGE-UHFFFAOYSA-N 0 0 498.653 3.379 10 0 JGAERN CC(C)Cn1cc(C(=O)NC[C@@H]2COc3ccccc3O2)c(=O)c(C(=O)N2CCCCCC2)c1 ZINC000014992814 519496728 /nfs/dbraw/zinc/49/67/28/519496728.db2.gz XRMISAVCHITHQM-LJQANCHMSA-N 0 0 467.566 3.090 10 0 JGAERN CC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCC[C@H]3c3c(C)noc3C)c21 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CC(C)CCn1c2nnc(CCC(=O)N3CCN(c4ccccc4)CC3)n2c2ccccc2c1=O ZINC000009968943 195042005 /nfs/dbraw/zinc/04/20/05/195042005.db2.gz UKXLYIKCXXOAOT-UHFFFAOYSA-N 0 0 472.593 3.372 10 0 JGAERN O=C([C@@H]1C[C@H]1c1ccccc1)N1CCOc2ccc(CN3CCN(c4ncccn4)CC3)cc2C1 ZINC000020638044 195192025 /nfs/dbraw/zinc/19/20/25/195192025.db2.gz SEXGONYJEVZJOK-LOSJGSFVSA-N 0 0 469.589 3.324 10 0 JGAERN COc1ccc(OC)c2nc(N(C)C)c(CN(C[C@H]3CCCO3)C(=O)CCn3ccc(C)n3)cc12 ZINC000020820373 195229262 /nfs/dbraw/zinc/22/92/62/195229262.db2.gz PKEILDPNXJFHST-HXUWFJFHSA-N 0 0 481.597 3.421 10 0 JGAERN CCN(Cc1ccccc1)C(=O)CCc1nc(CN2CCN(C(=O)c3ccccc3OC)CC2)no1 ZINC000020936305 195252884 /nfs/dbraw/zinc/25/28/84/195252884.db2.gz QYAXYSNSHHAMAR-UHFFFAOYSA-N 0 0 491.592 3.018 10 0 JGAERN Cc1ccc(-n2c(=O)c3sccc3n(CC(=O)Nc3ccc4c(c3)OCCO4)c2=O)c(C)c1 ZINC000057493123 195347820 /nfs/dbraw/zinc/34/78/20/195347820.db2.gz UODLGGMMFYEHFD-UHFFFAOYSA-N 0 0 463.515 3.241 10 0 JGAERN COCc1nc(C)nc(N2CCN(C(=O)[C@@H]3CCOC3)CC2)c1Cc1cccc(C(F)(F)F)c1 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CCCn1c2nn(Cc3ccccc3F)c(=O)n2c2cc(C(=O)NC3CCCC3)ccc2c1=O ZINC000023125480 521640539 /nfs/dbraw/zinc/64/05/39/521640539.db2.gz WZLYYAIPRBPFEV-UHFFFAOYSA-N 0 0 463.513 3.081 10 0 JGAERN COc1cc(/C=c2\sc3nc4ccccc4n3c2=O)cc(I)c1OC ZINC000033333213 522012268 /nfs/dbraw/zinc/01/22/68/522012268.db2.gz XOSOQRGXRZMSIP-DHDCSXOGSA-N 0 0 464.284 3.079 10 0 JGAERN CNS(=O)(=O)c1sc2c(c1C(=O)OC)CCN(C(=O)c1cccc(-c3ccccc3F)c1)C2 ZINC000014985460 522316802 /nfs/dbraw/zinc/31/68/02/522316802.db2.gz JFXLRWFVIZNLMS-UHFFFAOYSA-N 0 0 488.562 3.447 10 0 JGAERN COc1cc(CO[C@H]2CN(C(=O)c3cc4ccccc4n3C)CC(=O)N(C(C)C)C2)cc(OC)c1 ZINC000014749601 522501524 /nfs/dbraw/zinc/50/15/24/522501524.db2.gz RCISJVGEBGTDDD-QHCPKHFHSA-N 0 0 479.577 3.474 10 0 JGAERN COCC(=O)N(C)[C@@H](Cc1ccc(F)cc1)C1CCN(C(=O)Cc2cccc(OC)c2)CC1 ZINC000014978507 522728407 /nfs/dbraw/zinc/72/84/07/522728407.db2.gz URNTVVYNTVUVLH-DEOSSOPVSA-N 0 0 456.558 3.332 10 0 JGAERN COCCCN1C(=O)C[C@](CC(=O)N2CC[C@H](c3ccc(F)cc3)C2)(c2ccccc2OC)C1=O ZINC000014992959 523286537 /nfs/dbraw/zinc/28/65/37/523286537.db2.gz LDABWZFTLFDZEN-CCLHPLFOSA-N 0 0 482.552 3.274 10 0 JGAERN CCn1c2ncc(NCc3ccc(OC)cc3)cc2c(NC(=O)[C@@H]2CCOC2)c1C(=O)OC ZINC000014541228 523297634 /nfs/dbraw/zinc/29/76/34/523297634.db2.gz RSKFUEJWTLADJQ-MRXNPFEDSA-N 0 0 452.511 3.439 10 0 JGAERN CN(Cc1cccs1)C(=O)C1CCN(c2cccc3c2C(=O)N(C[C@@H]2CCCO2)C3=O)CC1 ZINC000012217899 523437456 /nfs/dbraw/zinc/43/74/56/523437456.db2.gz DUJPQGXIPWEAJA-SFHVURJKSA-N 0 0 467.591 3.398 10 0 JGAERN CN(Cc1cccs1)C(=O)C1CCN(c2cccc3c2C(=O)N(C[C@H]2CCCO2)C3=O)CC1 ZINC000012217900 523438565 /nfs/dbraw/zinc/43/85/65/523438565.db2.gz DUJPQGXIPWEAJA-GOSISDBHSA-N 0 0 467.591 3.398 10 0 JGAERN CN(Cc1cscn1)C(=O)c1nn(CC2CC2)c2c1CN(C(=O)Cc1ccccc1F)CC2 ZINC000014740737 523538536 /nfs/dbraw/zinc/53/85/36/523538536.db2.gz TUPZEBCXQIHZLZ-UHFFFAOYSA-N 0 0 467.570 3.288 10 0 JGAERN COCCN(CC(=O)N1CCCN(c2ccc(-c3ccccc3)nn2)CC1)C(=O)c1cccs1 ZINC000036072675 523644165 /nfs/dbraw/zinc/64/41/65/523644165.db2.gz YSXCDOBUZQVFQP-UHFFFAOYSA-N 0 0 479.606 3.033 10 0 JGAERN COc1ccc(C(=O)N2CCN([C@@H](C(=O)N(C)Cc3ccco3)C3CCCC3)CC2)c(OC)c1 ZINC000036250862 523649648 /nfs/dbraw/zinc/64/96/48/523649648.db2.gz DRBNYPXSTGTKDG-XMMPIXPASA-N 0 0 469.582 3.272 10 0 JGAERN COc1ccc(C(=O)N[C@@H](C(=O)NC(C)C)C2CCN(C(=O)c3ccc(C)cc3)CC2)cc1 ZINC000036210283 523717794 /nfs/dbraw/zinc/71/77/94/523717794.db2.gz HXYMNFBEIYXYLT-HSZRJFAPSA-N 0 0 451.567 3.179 10 0 JGAERN COC(=O)[C@@H]1C[C@@H](NC(=O)c2ccc(C(F)(F)F)cc2)CN1Cc1cccc(OC)c1OC ZINC000014959576 523763297 /nfs/dbraw/zinc/76/32/97/523763297.db2.gz GVVDRGFOITZATN-MSOLQXFVSA-N 0 0 466.456 3.269 10 0 JGAERN COC(=O)[C@@H]1C[C@@H](NC(=O)c2ccc(C(F)(F)F)cc2)CN1Cc1cc(OC)ccc1OC ZINC000014994459 523764499 /nfs/dbraw/zinc/76/44/99/523764499.db2.gz ZXKSGWVTTGGQFA-MJGOQNOKSA-N 0 0 466.456 3.269 10 0 JGAERN COCCN1C(=O)C[C@@](CC(=O)N2CC3C[C@@H]4CC2C[C@H](C3)C4)(c2ccccc2Cl)C1=O ZINC000014969939 523798244 /nfs/dbraw/zinc/79/82/44/523798244.db2.gz UMPYFPLPZRJEJG-BNYHDKQHSA-N 0 0 458.986 3.410 10 0 JGAERN COCCN1C(=O)C[C@](CC(=O)N2CCC(Oc3ccc(OC)cc3)CC2)(c2ccccc2C)C1=O ZINC000014882890 523799781 /nfs/dbraw/zinc/79/97/81/523799781.db2.gz GTSRREFRRRFGTR-MUUNZHRXSA-N 0 0 494.588 3.107 10 0 JGAERN CC[C@H](C)NC(=O)c1ccc2c(c1)n1c(SCC(=O)Nc3ccccc3C)nnc1n(C)c2=O ZINC000033256785 524000414 /nfs/dbraw/zinc/00/04/14/524000414.db2.gz JROIJDZXLKJMNS-HNNXBMFYSA-N 0 0 478.578 3.149 10 0 JGAERN CC[C@H](C)NC(=O)c1ccc2c(c1)n1c(=O)n(CC(=O)c3ccc(C)cc3)nc1n(CC(C)C)c2=O ZINC000045943521 524000560 /nfs/dbraw/zinc/00/05/60/524000560.db2.gz KFMUXLDLNZPRQS-SFHVURJKSA-N 0 0 489.576 3.187 10 0 JGAERN COC(=O)[C@](NC(=O)c1ccccc1)(N(Cc1cccnc1)Cc1ccccn1)C(F)(F)F ZINC000020220406 524007168 /nfs/dbraw/zinc/00/71/68/524007168.db2.gz FSLOSLWWRUMIRG-QFIPXVFZSA-N 0 0 458.440 3.340 10 0 JGAERN COc1ccc(CN2C[C@H](OCc3cccnc3)CN(Cc3ccc(NC(C)=O)cc3)CC2=O)cc1 ZINC000014741809 524042985 /nfs/dbraw/zinc/04/29/85/524042985.db2.gz YWGCEUYAUIOSAA-HHHXNRCGSA-N 0 0 488.588 3.478 10 0 JGAERN COc1ccc(CN2C[C@H](OCc3cccnc3)CN(C(=O)c3ccsc3)CC2=O)cc1 ZINC000014748151 524043043 /nfs/dbraw/zinc/04/30/43/524043043.db2.gz XFKQDEGMBHZAAA-QFIPXVFZSA-N 0 0 451.548 3.222 10 0 JGAERN COc1ccccc1C(=O)N1CCC([C@@H](NC(=O)c2ccc(F)cc2)C(=O)N2CCCC2)CC1 ZINC000036208919 524339258 /nfs/dbraw/zinc/33/92/58/524339258.db2.gz MJYGNRFXUOBYKH-HSZRJFAPSA-N 0 0 467.541 3.108 10 0 JGAERN COc1ccccc1Cn1cc(C(=O)NCCCSC)c(=O)c(C(=O)NCc2ccc(C)o2)c1 ZINC000014986560 524519732 /nfs/dbraw/zinc/51/97/32/524519732.db2.gz GGUGIQWNMBHPFH-UHFFFAOYSA-N 0 0 483.590 3.220 10 0 JGAERN COc1ccccc1[C@H]1CN(CCNC(=O)Cn2nc(C)c3ccccc3c2=O)Cc2ccccc2O1 ZINC000014991094 524816170 /nfs/dbraw/zinc/81/61/70/524816170.db2.gz NHEAWNRVJMQNKH-HHHXNRCGSA-N 0 0 498.583 3.466 10 0 JGAERN COc1ccccc1[C@]1(CC(=O)N2CCC[C@@H](c3nc4ccccc4o3)C2)CC(=O)N(C)C1=O ZINC000014990712 524820444 /nfs/dbraw/zinc/82/04/44/524820444.db2.gz OEAVEHWDGXKMAB-WGDIFIGCSA-N 0 0 461.518 3.259 10 0 JGAERN COc1ccc(S(=O)(=O)N2C[C@@H]3C[C@H](C2)c2ccc(-c4ccc(NC(C)=O)cc4)c(=O)n2C3)cc1 ZINC000004237276 525048881 /nfs/dbraw/zinc/04/88/81/525048881.db2.gz FQXCUHMVSASLGF-AZUAARDMSA-N 0 0 493.585 3.290 10 0 biogenic JGAERN C[C@H]1O[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H]1O ZINC000065748922 525057891 /nfs/dbraw/zinc/05/78/91/525057891.db2.gz KQGJMQCLDRXSBI-VFTFQOQOSA-N 0 0 476.481 3.400 10 0 in-vitro JGAERN C[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCO[C@H](COc2ccc3c(c2)CCCC3)C1 ZINC000022631775 525125714 /nfs/dbraw/zinc/12/57/14/525125714.db2.gz JTKFPZPYTPVEKN-CYFREDJKSA-N 0 0 452.551 3.487 10 0 JGAERN C[C@@H]1O[C@@H](O)[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1 ZINC000044964234 525604055 /nfs/dbraw/zinc/60/40/55/525604055.db2.gz UTEZHORWKBBBND-QHCBICIISA-N 0 0 476.481 3.400 10 0 in-vitro JGAERN Cc1cc2n(n1)c1ccccc1c(=O)n2CN1CCN(CC(=O)Nc2ccccc2C(F)(F)F)CC1 ZINC000022788756 525663318 /nfs/dbraw/zinc/66/33/18/525663318.db2.gz WPQDQFQRQAKTTR-UHFFFAOYSA-N 0 0 498.509 3.190 10 0 JGAERN COc1cccc(CN2CCN(C(=O)c3cn(CCC(C)C)cc(C(=O)NCC(C)C)c3=O)CC2)c1 ZINC000014974104 525946267 /nfs/dbraw/zinc/94/62/67/525946267.db2.gz CGYNCDPZHPIMQJ-UHFFFAOYSA-N 0 0 496.652 3.247 10 0 JGAERN COc1cccc(CNC(=O)CCc2nnc3n2c2ccccc2c(=O)n3Cc2ccc(F)cc2)c1 ZINC000002690485 525968845 /nfs/dbraw/zinc/96/88/45/525968845.db2.gz UOWPOYMDQHXJPP-UHFFFAOYSA-N 0 0 485.519 3.489 10 0 JGAERN COc1cccc(C[C@@H](C2CCN(C(=O)Cc3ccn(C)c3)CC2)N(C)C(=O)C2CCOCC2)c1 ZINC000014881285 526071801 /nfs/dbraw/zinc/07/18/01/526071801.db2.gz NFVOQEVUSMRVDB-SANMLTNESA-N 0 0 481.637 3.311 10 0 JGAERN COc1cccc(Cn2nc(C(=O)NC3CC3)c3c2CCN(C(=O)Cc2ccc(F)cc2)C3)c1 ZINC000014532936 526111371 /nfs/dbraw/zinc/11/13/71/526111371.db2.gz QVCDOBMZCDKSOH-UHFFFAOYSA-N 0 0 462.525 3.099 10 0 JGAERN O=C([O-])c1cc(NC(=O)c2ccccc2F)cnc1N1CCC(CC[NH+]2CCOCC2)CC1 ZINC000064978868 526351640 /nfs/dbraw/zinc/35/16/40/526351640.db2.gz YPAWWZGQZQLHKG-UHFFFAOYSA-N 0 0 456.518 3.110 10 0 JGAERN O=C(NCCc1csc(-c2ccccc2)n1)[C@H]1CCCN1S(=O)(=O)c1cccc(F)c1 ZINC000033282313 526453899 /nfs/dbraw/zinc/45/38/99/526453899.db2.gz URSALIUEGBBOJE-HXUWFJFHSA-N 0 0 459.568 3.461 10 0 JGAERN Cc1noc(/C=C/c2ccco2)c1S(=O)(=O)N1CCC(C(=O)Nc2ccc(C)cn2)CC1 ZINC000008690893 526459987 /nfs/dbraw/zinc/45/99/87/526459987.db2.gz PTJUURWRCJARRF-VOTSOKGWSA-N 0 0 456.524 3.489 10 0 JGAERN O=C(N[C@@H]1CCCc2ccccc21)[C@H]1CCCN1S(=O)(=O)c1cc2c(cc1Cl)NC(=O)CO2 ZINC000035482416 526914138 /nfs/dbraw/zinc/91/41/38/526914138.db2.gz XQDQJADRMREADW-IEBWSBKVSA-N 0 0 489.981 3.018 10 0 JGAERN Cc1nc(N2CCC(C(=O)N[C@@H](C)c3ccccc3)CC2)nc2cc(S(C)(=O)=O)ccc12 ZINC000012245418 526962576 /nfs/dbraw/zinc/96/25/76/526962576.db2.gz DEJXVHRHSAVCTE-INIZCTEOSA-N 0 0 452.580 3.436 10 0 JGAERN O=C(N[C@H]1CCCc2ccccc21)[C@@H]1CCCN1S(=O)(=O)c1cc2c(cc1Cl)NC(=O)CO2 ZINC000035482413 527039992 /nfs/dbraw/zinc/03/99/92/527039992.db2.gz XQDQJADRMREADW-HKUYNNGSSA-N 0 0 489.981 3.018 10 0 JGAERN COc1ccc(CNC(=O)CCc2nnc3n2c2ccccc2c(=O)n3Cc2ccc(F)cc2)cc1 ZINC000009831312 555533199 /nfs/dbraw/zinc/53/31/99/555533199.db2.gz SPGOVKQARDIGTC-UHFFFAOYSA-N 0 0 485.519 3.489 10 0 JGAERN CCOCCCNC(=O)CCc1nnc2n1c1ccccc1c(=O)n2Cc1ccc(Cl)cc1 ZINC000009831485 555533713 /nfs/dbraw/zinc/53/37/13/555533713.db2.gz KYPTVPFRNUFCGW-UHFFFAOYSA-N 0 0 467.957 3.221 10 0 JGAERN CC(=O)N1c2c(cc(Br)cc2S(=O)(=O)N2CCN(Cc3ccccc3)CC2)C[C@H]1C ZINC000020114113 555651715 /nfs/dbraw/zinc/65/17/15/555651715.db2.gz ZTBNGSODLMESBJ-MRXNPFEDSA-N 0 0 492.439 3.253 10 0 JGAERN COc1ccccc1-n1c(=O)cc(N)nc1SCC(=O)Nc1ccc(Br)cc1 ZINC000020275125 555750091 /nfs/dbraw/zinc/75/00/91/555750091.db2.gz BRJNMRBDRIGKMW-UHFFFAOYSA-N 0 0 461.341 3.317 10 0 JGAERN CC(C)Cn1nc(C(=O)NCc2cccnc2)c2c1CCN(C(=O)c1c(F)ccc(F)c1F)C2 ZINC000014530671 555817602 /nfs/dbraw/zinc/81/76/02/555817602.db2.gz BWAGLSCILOTKFN-UHFFFAOYSA-N 0 0 471.483 3.480 10 0 JGAERN CC1=C(C(=O)OC(C)C)[C@@]2(C(=O)O1)c1cc(Br)ccc1NC(N)=C2C(=O)OC(C)C ZINC000020568993 555822879 /nfs/dbraw/zinc/82/28/79/555822879.db2.gz BIUZZDKVSVZVMR-NRFANRHFSA-N 0 0 479.327 3.017 10 0 JGAERN CN1C(=O)C[C@](CC(=O)N2CCN(c3ccccc3O)CC2)(c2ccc(-c3ccccc3)cc2)C1=O ZINC000011791171 555827537 /nfs/dbraw/zinc/82/75/37/555827537.db2.gz QPUUUDSDYVSNAZ-LJAQVGFWSA-N 0 0 483.568 3.425 10 0 JGAERN Cc1oc(-c2cccc(NC(=O)COc3ccc(C)cc3)c2)nc1CNC(=O)[C@H](C)n1cncn1 ZINC000011816006 555830920 /nfs/dbraw/zinc/83/09/20/555830920.db2.gz VSJIPAXDROQRBC-KRWDZBQOSA-N 0 0 474.521 3.445 10 0 JGAERN Cc1ccc(CNC(=O)[C@@H]2CCCN(c3cccc4c3C(=O)N(CCn3cccn3)C4=O)C2)cc1 ZINC000015000076 555844729 /nfs/dbraw/zinc/84/47/29/555844729.db2.gz VVGCHLJUNKVJQV-OAQYLSRUSA-N 0 0 471.561 3.021 10 0 JGAERN CC1(C)C(C(=O)N2CCC([C@]3(Cc4ccc(F)cc4)NC(=O)N([C@H]4CCOC4)C3=O)CC2)C1(C)C ZINC000011966750 555872279 /nfs/dbraw/zinc/87/22/79/555872279.db2.gz DKOMIASZMWHHNM-DCFHFQCYSA-N 0 0 485.600 3.369 10 0 JGAERN O=C(Cn1c(=O)oc2ccccc21)N1CCC2(C[C@@H]2C(=O)Nc2ccc(-n3cccn3)cc2)CC1 ZINC000011979424 555876274 /nfs/dbraw/zinc/87/62/74/555876274.db2.gz XKCHFKBRXXSWIQ-HXUWFJFHSA-N 0 0 471.517 3.048 10 0 JGAERN COCCCNc1nc(CN2CCN(C(=O)c3cccc(OC)c3)CC2)nc2ccc(C)cc21 ZINC000012124920 555909948 /nfs/dbraw/zinc/90/99/48/555909948.db2.gz RPDVLSILNSGFGU-UHFFFAOYSA-N 0 0 463.582 3.353 10 0 JGAERN CC1(C)C[C@H](NC(=O)c2cc(NS(C)(=O)=O)cc3ncn(CCc4ccccc4)c32)CCO1 ZINC000012151617 555924573 /nfs/dbraw/zinc/92/45/73/555924573.db2.gz PVKKDGLXIMOPHR-GOSISDBHSA-N 0 0 470.595 3.338 10 0 JGAERN CC(C)c1ccccc1NC(=O)N1CCN(c2ncccc2C(=O)NC[C@H]2CCCO2)CC1 ZINC000022655946 555941110 /nfs/dbraw/zinc/94/11/10/555941110.db2.gz DMQLLSPBKIQHBV-LJQANCHMSA-N 0 0 451.571 3.468 10 0 JGAERN CC1(C)O[C@@H]2OC(=O)C=C[C@]23[C@H]1CC(=O)[C@]1(C)[C@@H]3CC[C@@]2(C)[C@H](c3ccoc3)OC(=O)[C@H]3O[C@@]312 ZINC000095619883 560062106 /nfs/dbraw/zinc/06/21/06/560062106.db2.gz ZYPFSBYGJYBBBK-CUDNKCDQSA-N 0 0 468.502 3.261 10 0 endogenous,in-man JGAERN O=C([C@@H]1CCCN(S(=O)(=O)c2cccc3nsnc32)C1)N1CC=C(c2ccccc2)CC1 ZINC000004034479 562931928 /nfs/dbraw/zinc/93/19/28/562931928.db2.gz QWCOZHJJPXMKTQ-LJQANCHMSA-N 0 0 468.604 3.408 10 0 JGAERN CC1CCN(S(=O)(=O)c2ccc3c(ccc(=O)n3CC(=O)Nc3cccc(F)c3)c2)CC1 ZINC000008600974 562945617 /nfs/dbraw/zinc/94/56/17/562945617.db2.gz IKWYPISWBMVXNV-UHFFFAOYSA-N 0 0 457.527 3.200 10 0 JGAERN CCOc1cccnc1N(C)C1CCN(C(=O)c2cc3cc(NS(C)(=O)=O)ccc3[nH]2)CC1 ZINC000013760715 562989535 /nfs/dbraw/zinc/98/95/35/562989535.db2.gz OCVDGPQJSORGJV-UHFFFAOYSA-N 0 0 471.583 3.074 10 0 JGAERN O=C(/C=C/c1ccc(F)cc1)N1CCN(S(=O)(=O)c2cccc(Br)c2)CC1 ZINC000015386452 563011543 /nfs/dbraw/zinc/01/15/43/563011543.db2.gz HQDSVBOPZYIHDN-RMKNXTFCSA-N 0 0 453.333 3.135 10 0 JGAERN COc1ccc(CC(=O)N2CCC(N3CCN(Cc4ccc(C)cc4)C(=O)C3=O)CC2)cc1Cl ZINC000064835422 569636262 /nfs/dbraw/zinc/63/62/62/569636262.db2.gz ALBYUPRATCPOEN-UHFFFAOYSA-N 0 0 483.996 3.062 10 0 JGAERN Cn1c2ccc(S(=O)(=O)Nc3ccc(-c4nnc(-c5ccccc5)o4)cc3)cc2n(C)c1=O ZINC000065029649 569651954 /nfs/dbraw/zinc/65/19/54/569651954.db2.gz AACPHXKGYUCKPW-UHFFFAOYSA-N 0 0 461.503 3.395 10 0 JGAERN CN1CCN(c2nc3c(c(Oc4ccc(F)cc4F)n2)CN(C(=O)c2ccco2)CC3)CC1 ZINC000034757664 569656887 /nfs/dbraw/zinc/65/68/87/569656887.db2.gz UMDYBUPMZKVUNY-UHFFFAOYSA-N 0 0 455.465 3.090 10 0 JGAERN O=C(Nc1ccc(N2CCN(S(=O)(=O)c3ccccc3)CC2)nc1)c1ccc(Cl)cc1 ZINC000035816469 569712486 /nfs/dbraw/zinc/71/24/86/569712486.db2.gz QWGLNFLXNGCNMM-UHFFFAOYSA-N 0 0 456.955 3.498 10 0 JGAERN COc1ccc(-c2cc(C(=O)N(CCC(=O)NCc3ccco3)C[C@@H]3CCCO3)no2)cc1 ZINC000036001384 569745918 /nfs/dbraw/zinc/74/59/18/569745918.db2.gz CMYNVURQKKUTCR-FQEVSTJZSA-N 0 0 453.495 3.271 10 0 JGAERN CCOc1cnn(-c2ccc(Cl)cc2)c(=O)c1Nc1ccc(C(=O)NCCN2CCOCC2)cc1 ZINC000036063727 569756668 /nfs/dbraw/zinc/75/66/68/569756668.db2.gz ZOZVTSSZKYRFHG-UHFFFAOYSA-N 0 0 497.983 3.090 10 0 JGAERN O=C(N[C@@H](Cc1ccccc1)C(=O)N1CCOCC1)c1csc(Nc2ccc(F)cc2)n1 ZINC000037425785 569789060 /nfs/dbraw/zinc/78/90/60/569789060.db2.gz ZRMZBZQAPQPJNL-IBGZPJMESA-N 0 0 454.527 3.226 10 0 JGAERN OC[C@@H]1O[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H]1O ZINC000044171232 569838781 /nfs/dbraw/zinc/83/87/81/569838781.db2.gz LSHLWIIYISYWAF-AFTJIJFZSA-N 0 0 450.531 3.452 10 0 in-vitro JGAERN O=C(OCc1ccccc1)[C@@]12COC(=O)[C@H]1N(C1CCCCC1)C(=O)C2=NNc1ccccc1 ZINC000048533311 569846229 /nfs/dbraw/zinc/84/62/29/569846229.db2.gz URTMMHVLVYKUIR-ICJVZICVSA-N 0 0 461.518 3.285 10 0 JGAERN CSCO[C@@H]1[C@@H](NC(C)=O)[C@@H](OCc2ccccc2)O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]21 ZINC000048546846 569846357 /nfs/dbraw/zinc/84/63/57/569846357.db2.gz HMIWNGRPJSPZNL-QALHXSLCSA-N 0 0 459.564 3.253 10 0 JGAERN COc1ccc2c(c1)N1CCN(c3ccc(F)cc3)C[C@@H]1[C@@H](C(=O)NCCc1ccccn1)C2 ZINC000169677447 569868671 /nfs/dbraw/zinc/86/86/71/569868671.db2.gz SQWHFFQSVRZCDN-AZGAKELHSA-N 0 0 460.553 3.456 10 0 JGAERN COc1ccc2c(c1)N1CCN(c3ccc(F)cc3)C[C@H]1[C@@H](C(=O)NCCc1ccccn1)C2 ZINC000230128634 570045266 /nfs/dbraw/zinc/04/52/66/570045266.db2.gz SQWHFFQSVRZCDN-AHWVRZQESA-N 0 0 460.553 3.456 10 0 JGAERN CCOC(=O)[C@@H]1C[C@](C)(O)[C@H](C(C)=O)[C@H](C(=O)OCC)[C@H]1c1cccc(Br)c1 ZINC000238854066 570047050 /nfs/dbraw/zinc/04/70/50/570047050.db2.gz MNSVHXMEPQEUOL-KSZKVXGTSA-N 0 0 455.345 3.251 10 0 JGAERN COc1ccc2c(c1)n(CC=C(C)C)c1c2[C@H](O)[C@@]2(O)C(=O)N3CCC[C@H]3C(=O)N2[C@H]1C=C(C)C ZINC000015219777 574413891 /nfs/dbraw/zinc/41/38/91/574413891.db2.gz WEIYXEFMCIRZHC-MWGWWEMPSA-N 0 0 479.577 3.192 10 0 endogenous,in-man JGAERN C[C@H](C(=O)N1CCOCC1)[C@H]1CC[C@@]2(C)CC[C@H](NC(=O)c3cccc(F)c3)[C@@H](C)[C@@H]2[C@H]1O ZINC000020466724 291501359 /nfs/dbraw/zinc/50/13/59/291501359.db2.gz LIYQMRHRAUKNHH-NFIYDPBHSA-N 0 0 460.590 3.242 10 0 JGAERN O=C(Nc1cccc(Cl)c1)c1cc(S(=O)(=O)N2CCC3(CC2)OCCO3)ccc1F ZINC000003023807 194210252 /nfs/dbraw/zinc/21/02/52/194210252.db2.gz ADEUAIGXYNVBNZ-UHFFFAOYSA-N 0 0 454.907 3.259 10 0 JGAERN COc1ccccc1CNS(=O)(=O)c1cc(Br)cc2c1N(C(=O)C1CC1)CC2 ZINC000004758829 194395099 /nfs/dbraw/zinc/39/50/99/194395099.db2.gz SPIWYGSQZPZWIP-UHFFFAOYSA-N 0 0 465.369 3.235 10 0 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CCn1c(CN2CCN(C(=O)Nc3cccc(F)c3)CC2)nc2cc(C(=O)N(C)C)ccc21 ZINC000033275722 523192009 /nfs/dbraw/zinc/19/20/09/523192009.db2.gz YLHPXHRPUYTLPS-UHFFFAOYSA-N 0 0 452.534 3.247 10 0 JGAERN CONC(=O)c1ccc(C)c(Nc2ncnn3cc(C(=O)NCCc4ccccc4)c(C)c23)c1 ZINC000034394107 523306482 /nfs/dbraw/zinc/30/64/82/523306482.db2.gz JFUOTXXILBJOHS-UHFFFAOYSA-N 0 0 458.522 3.353 10 0 JGAERN COC(=O)C[C@H]1CCCCN1S(=O)(=O)c1cc(Br)sc1Br ZINC000038027074 523344788 /nfs/dbraw/zinc/34/47/88/523344788.db2.gz MVGKDZNOMUDXFE-MRVPVSSYSA-N 0 0 461.197 3.379 10 0 JGAERN COc1ccc(Br)cc1CNC(=O)Cn1nc(C)n2c(cc3cc(F)ccc32)c1=O ZINC000008605084 523499833 /nfs/dbraw/zinc/49/98/33/523499833.db2.gz SIGUYABUIBHUBA-UHFFFAOYSA-N 0 0 473.302 3.184 10 0 JGAERN COc1ccc(CC(=O)NC[C@@H]2Cc3cc(-c4ccc(S(C)(=O)=O)cc4)ccc3O2)cc1OC ZINC000014881602 523901768 /nfs/dbraw/zinc/90/17/68/523901768.db2.gz TWFXACQNZAVXNR-NRFANRHFSA-N 0 0 481.570 3.437 10 0 JGAERN Cc1cccc(-c2nnn3c2[nH]c(=O)c2ccc(C(=O)N4CCN(c5ccccn5)CC4)cc23)c1 ZINC000021867170 524129723 /nfs/dbraw/zinc/12/97/23/524129723.db2.gz CXMOEEWVIKBITC-UHFFFAOYSA-N 0 0 465.517 3.316 10 0 JGAERN COc1cccc([C@]2(CC(=O)N3CCC[C@@H](COc4cccc(F)c4)C3)CC(=O)N(C)C2=O)c1 ZINC000014882005 524191947 /nfs/dbraw/zinc/19/19/47/524191947.db2.gz HNJJXVOZUFYLKT-WXTAPIANSA-N 0 0 468.525 3.169 10 0 JGAERN Cc1cccc(NC(=O)CSc2nnc3n2c2ccccc2c(=O)n3CCC(=O)NC(C)C)c1C ZINC000033292030 524604110 /nfs/dbraw/zinc/60/41/10/524604110.db2.gz WIEAEMSWPSNHLP-UHFFFAOYSA-N 0 0 492.605 3.307 10 0 JGAERN COc1ccc(NC(=O)[C@H]2[C@H]3C=C[C@]4(O3)[C@H]2C(=O)N(CCC(C)C)[C@@H]4C(=O)NC2CCCCC2)cc1 ZINC000036066285 524619968 /nfs/dbraw/zinc/61/99/68/524619968.db2.gz FPYPRPRFPFDSSP-QWPPCQAFSA-N 0 0 495.620 3.279 10 0 JGAERN C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1ccc(C(N)=O)cc1Cl ZINC000043013338 525065356 /nfs/dbraw/zinc/06/53/56/525065356.db2.gz OMWNFYWEMXUREB-LLVKDONJSA-N 0 0 479.883 3.496 10 0 in-vitro JGAERN COc1ccc(S[C@@H]2C[C@@H](C(=O)N[C@@H]3CCS(=O)(=O)C3)N(Cc3cccc(Cl)c3)C2)cc1 ZINC000014991265 525109893 /nfs/dbraw/zinc/10/98/93/525109893.db2.gz JTJHJAZTUXVEJS-QIJUGHKUSA-N 0 0 495.066 3.387 10 0 JGAERN C[C@]1(O)[C@@H](OC(=O)c2ccccc2)O[C@H](COC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1 ZINC000044830387 525314364 /nfs/dbraw/zinc/31/43/64/525314364.db2.gz ZPFLNAMPENZJSE-IKAXQFJBSA-N 0 0 476.481 3.402 10 0 JGAERN Cc1ccc(OCC(=O)N2CCC3(C[C@@H]3C(=O)Nc3cccc(N4CCNC4=O)c3)CC2)cc1 ZINC000014957234 525380615 /nfs/dbraw/zinc/38/06/15/525380615.db2.gz XAIZAPHUXADXSD-JOCHJYFZSA-N 0 0 462.550 3.171 10 0 JGAERN C[C@H](O)CONC(=O)c1oc2c(cncc2F)c1Nc1ccc(I)cc1F ZINC000043207624 525787998 /nfs/dbraw/zinc/78/79/98/525787998.db2.gz ZEZHPEIEEFTILY-QMMMGPOBSA-N 0 0 489.216 3.496 10 0 in-vivo JGAERN COc1cccc(Cn2nc(C(=O)NC3CC3)c3c2CCN(C(=O)CCn2cnc4ccccc42)C3)c1 ZINC000014749632 526111436 /nfs/dbraw/zinc/11/14/36/526111436.db2.gz VANJWDXWGKSFIX-UHFFFAOYSA-N 0 0 498.587 3.157 10 0 JGAERN Cc1ccc(C(=O)N[C@@H](C(=O)NCc2ccco2)C2CCN(C(=O)Cc3ccccc3)CC2)cc1 ZINC000036213043 526190487 /nfs/dbraw/zinc/19/04/87/526190487.db2.gz 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489.981 3.018 10 0 JGAERN Cc1nc(NC(=O)c2nnn(-c3cccc(C)c3)c2C)sc1Cc1ccc(S(N)(=O)=O)cc1 ZINC000036639997 526995013 /nfs/dbraw/zinc/99/50/13/526995013.db2.gz MBZQOIZMCXGWBW-UHFFFAOYSA-N 0 0 482.591 3.140 10 0 JGAERN Cn1c(=O)oc2cc(S(=O)(=O)N3CCC4(CC3)Nc3cc(F)ccc3-n3cccc34)ccc21 ZINC000021883627 527037779 /nfs/dbraw/zinc/03/77/79/527037779.db2.gz DMYGUKRKHRRKCY-UHFFFAOYSA-N 0 0 468.510 3.167 10 0 JGAERN Cn1c2cc(NC(=O)c3cccc(Cl)c3)c(S(=O)(=O)C3CCCCC3)cc2n(C)c(=O)c1=O ZINC000033276900 527095132 /nfs/dbraw/zinc/09/51/32/527095132.db2.gz FPTDKHDJCLMOCP-UHFFFAOYSA-N 0 0 489.981 3.249 10 0 JGAERN O=C(Nc1ccc(F)c(F)c1)c1cc(S(=O)(=O)N2CCN(c3ccccn3)CC2)ccc1F ZINC000036188994 527195782 /nfs/dbraw/zinc/19/57/82/527195782.db2.gz LJPVGRXREURSLU-UHFFFAOYSA-N 0 0 476.480 3.262 10 0 JGAERN O=C(Nc1cccc(C(=O)N2CCC[C@H](C(=O)NC[C@@H]3CCCO3)C2)c1)c1ccccc1F ZINC000021709437 527326729 /nfs/dbraw/zinc/32/67/29/527326729.db2.gz RZBYFBDULKYMTC-ICSRJNTNSA-N 0 0 453.514 3.225 10 0 JGAERN 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ZINC000035482415 527040593 /nfs/dbraw/zinc/04/05/93/527040593.db2.gz XQDQJADRMREADW-PKOBYXMFSA-N 0 0 489.981 3.018 10 0 JGAERN O=C(C[C@@]1(c2ccccc2Cl)CC(=O)N(C2CCCC2)C1=O)N1CCN(C2CCCC2)C(=O)C1 ZINC000012245430 527147354 /nfs/dbraw/zinc/14/73/54/527147354.db2.gz KSINNCMFQPDHRW-SANMLTNESA-N 0 0 486.012 3.283 10 0 JGAERN O=C(Cn1c2c3ccccc3oc2c(=O)n(CCc2ccccc2)c1=O)NCc1ccccc1 ZINC000071326913 527358097 /nfs/dbraw/zinc/35/80/97/527358097.db2.gz MAAWCFYQOFVSOS-UHFFFAOYSA-N 0 0 453.498 3.469 10 0 JGAERN Cc1nn(-c2ccc(C)cc2)c(C)c1NC(=O)CN1CCN(Cc2ccc3c(c2)CCO3)CC1 ZINC000022787944 527523188 /nfs/dbraw/zinc/52/31/88/527523188.db2.gz FWGHWUVMWWACOJ-UHFFFAOYSA-N 0 0 459.594 3.489 10 0 JGAERN CC(=O)N1c2c(cc(Br)cc2S(=O)(=O)NCCN2CCCc3ccccc32)C[C@H]1C ZINC000002496550 554228315 /nfs/dbraw/zinc/22/83/15/554228315.db2.gz YBHHKXKCKLKRPI-OAHLLOKOSA-N 0 0 492.439 3.478 10 0 JGAERN C[C@H](C(=O)OCC(=O)Nc1cc(C(F)(F)F)ccc1Cl)N1C(=O)[C@H]2[C@@H]3CC[C@@H](C3)[C@@H]2C1=O ZINC000009525992 555319850 /nfs/dbraw/zinc/31/98/50/555319850.db2.gz KRUWEOVGGXYBGY-CCUORXPKSA-N 0 0 472.847 3.260 10 0 JGAERN C[C@H]1CCCCN1C(=O)CCS(=O)(=O)c1cc(Br)cc2c1N(C(=O)C1CC1)CC2 ZINC000009604543 555431508 /nfs/dbraw/zinc/43/15/08/555431508.db2.gz SEOODZSKTSTRAB-AWEZNQCLSA-N 0 0 483.428 3.313 10 0 JGAERN C[C@H]1[C@H](NC(=O)Cn2c3ccc(S(=O)(=O)NCc4ccccc4)cc3oc2=O)CCC[C@@H]1C ZINC000009830687 555531035 /nfs/dbraw/zinc/53/10/35/555531035.db2.gz GTRKKGGVIAOPHQ-SQGPQFPESA-N 0 0 471.579 3.014 10 0 JGAERN Cc1ccc(NC(=O)Cn2c(=O)oc3cc(S(=O)(=O)NCc4ccccc4)ccc32)cc1F ZINC000009830688 555531086 /nfs/dbraw/zinc/53/10/86/555531086.db2.gz WKTPIPKRBMYGAR-UHFFFAOYSA-N 0 0 469.494 3.159 10 0 JGAERN O=C(CCc1nnc2n1c1ccccc1c(=O)n2Cc1ccccc1)NCCc1ccccc1 ZINC000009831236 555532824 /nfs/dbraw/zinc/53/28/24/555532824.db2.gz HSRTWQMZQXZZLQ-UHFFFAOYSA-N 0 0 451.530 3.384 10 0 JGAERN Cc1oc(-c2cccc(NC(=O)COc3ccc(C)cc3)c2)nc1CNC(=O)[C@@H](C)n1cncn1 ZINC000011816007 555830885 /nfs/dbraw/zinc/83/08/85/555830885.db2.gz VSJIPAXDROQRBC-QGZVFWFLSA-N 0 0 474.521 3.445 10 0 JGAERN COC(=O)c1cc(CNC(=O)CCc2c[nH]c3ccccc23)cc(NC(=O)Cn2cccn2)c1 ZINC000011870096 555846340 /nfs/dbraw/zinc/84/63/40/555846340.db2.gz YTBJVAUSKFAYKR-UHFFFAOYSA-N 0 0 459.506 3.039 10 0 JGAERN CC(=O)Oc1c(I)cc(/C=C2/N=C(C)OC2=O)cc1I ZINC000022046924 555865858 /nfs/dbraw/zinc/86/58/58/555865858.db2.gz JRVMVIJKFXPLNL-VZUCSPMQSA-N 0 0 497.026 3.137 10 0 in-vitro JGAERN C[C@@H]1O[C@H](O)[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1 ZINC000016943181 556181611 /nfs/dbraw/zinc/18/16/11/556181611.db2.gz UTEZHORWKBBBND-NUDJJOPXSA-N 0 0 476.481 3.400 10 0 in-vitro JGAERN CC(=O)Oc1cc(OC(C)=O)c2c(c1)O[C@@H](c1ccc(OC(C)=O)c(OC(C)=O)c1)CC2=O ZINC000000689763 562918932 /nfs/dbraw/zinc/91/89/32/562918932.db2.gz ZDLMCGHYUROZBQ-LJQANCHMSA-N 0 0 456.403 3.094 10 0 JGAERN CCn1cc(C(=O)Nc2ccc(OC)c(S(=O)(=O)N3CCCCC3)c2)c(=O)c2ccc(C)nc21 ZINC000008774722 562954848 /nfs/dbraw/zinc/95/48/48/562954848.db2.gz NLVPWPDDZFUHAN-UHFFFAOYSA-N 0 0 484.578 3.160 10 0 JGAERN O=C(c1cc(C2CC2)nn1-c1ccccc1)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1 ZINC000009461445 562956283 /nfs/dbraw/zinc/95/62/83/562956283.db2.gz DYTFCWLSZFELGG-UHFFFAOYSA-N 0 0 454.527 3.036 10 0 JGAERN CCOc1ccc(S(=O)(=O)Nc2cc3sc(=O)oc3c(Sc3nc[nH]n3)c2)cc1 ZINC000018191556 563014522 /nfs/dbraw/zinc/01/45/22/563014522.db2.gz KIICIEDZFADFBK-UHFFFAOYSA-N 0 0 450.523 3.323 10 0 JGAERN O=C(N[C@@H]1CCCC[C@H]1NC(=O)[C@@H]1CCCN(S(=O)(=O)Cc2ccccc2)C1)c1ccccc1 ZINC000034899500 569669783 /nfs/dbraw/zinc/66/97/83/569669783.db2.gz JIXIAZBKBGOYIT-WXFUMESZSA-N 0 0 483.634 3.086 10 0 JGAERN O=C(CCCn1nnc2cc(S(=O)(=O)N3CCCCC3)ccc21)N1CCCc2ccccc21 ZINC000085645282 569712090 /nfs/dbraw/zinc/71/20/90/569712090.db2.gz GWGZVRWSZMEVME-UHFFFAOYSA-N 0 0 467.595 3.366 10 0 JGAERN O=C(CCN(C[C@@H]1CCCO1)C(=O)c1cc(-c2ccccc2Cl)on1)NC[C@@H]1CCCO1 ZINC000036013648 569748711 /nfs/dbraw/zinc/74/87/11/569748711.db2.gz FMRGJGFTKPKKML-IRXDYDNUSA-N 0 0 461.946 3.302 10 0 JGAERN COCCNC(=O)[C@@H]1CN(C(=O)c2ccc(OC)cc2)C[C@@H]1c1cccc(C(F)(F)F)c1 ZINC000036041918 569753835 /nfs/dbraw/zinc/75/38/35/569753835.db2.gz ZEUHUERXQLGHPI-WOJBJXKFSA-N 0 0 450.457 3.332 10 0 JGAERN O=C(Cn1cnc2c(nnn2Cc2cc(F)cc(F)c2)c1=O)Nc1ccc(Cl)c(Cl)c1 ZINC000040478109 569829664 /nfs/dbraw/zinc/82/96/64/569829664.db2.gz PDAKIWMZZKXTFL-UHFFFAOYSA-N 0 0 465.247 3.260 10 0 JGAERN CCNC(=O)N1CCN(CC2=C(C(=O)OCC)[C@@H](c3ccc(C(C)C)cc3)NC(=O)N2C)C[C@@H]1C ZINC000169678715 569869274 /nfs/dbraw/zinc/86/92/74/569869274.db2.gz CBCGMLJWPNSIIE-FDDCHVKYSA-N 0 0 485.629 3.059 10 0 JGAERN CCOC(=O)[C@@H]1C[C@](C)(O)[C@H](C(C)=O)[C@H](C(=O)OCC)[C@@H]1c1cccc(Br)c1 ZINC000216654105 569879242 /nfs/dbraw/zinc/87/92/42/569879242.db2.gz MNSVHXMEPQEUOL-PLQGUWCTSA-N 0 0 455.345 3.251 10 0 JGAERN CCOC(=O)C1=C(C)N=c2sc(=Cc3c[nH]nc3-c3ccccc3)c(=O)n2[C@H]1c1ccc(F)cc1 ZINC000004629163 194392776 /nfs/dbraw/zinc/39/27/76/194392776.db2.gz DAAXZZLKXPZZJV-BXDIUNCMSA-N 0 0 488.544 3.328 10 0 JGAERN CN(CCNS(=O)(=O)c1cc(Br)cc2c1N(C(=O)C1CC1)CC2)Cc1ccccc1 ZINC000004759063 194395365 /nfs/dbraw/zinc/39/53/65/194395365.db2.gz LJQILHLTHKMYAE-UHFFFAOYSA-N 0 0 492.439 3.159 10 0 JGAERN CCCCN(C)C(=O)[C@H]1CCCN(S(=O)(=O)c2ccc3c(c2)C[C@H](C)N3C(=O)C2CC2)C1 ZINC000009429549 194772684 /nfs/dbraw/zinc/77/26/84/194772684.db2.gz VMQGRRUTXYPAIR-HKUYNNGSSA-N 0 0 461.628 3.033 10 0 JGAERN CC(=O)N1CCC2(CC1)CC(=O)c1cc(OCC(=O)NCCc3ccc(Cl)cc3)ccc1O2 ZINC000009597683 194796741 /nfs/dbraw/zinc/79/67/41/194796741.db2.gz QMZRWHDCVQVWQF-UHFFFAOYSA-N 0 0 470.953 3.424 10 0 JGAERN C[C@H](NC(=O)Cn1nc(Cc2cccnc2)c2ccccc2c1=O)c1ccc2c(c1)OCCO2 ZINC000009960952 195039316 /nfs/dbraw/zinc/03/93/16/195039316.db2.gz QPQWDGANXIRNKY-KRWDZBQOSA-N 0 0 456.502 3.031 10 0 JGAERN CCOc1ccc(CN2CCNC(=O)[C@H]2CC(=O)N2CC=C(c3ccc(F)cc3)CC2)cc1 ZINC000012755425 195108393 /nfs/dbraw/zinc/10/83/93/195108393.db2.gz QEMRQVIEICEWPC-XMMPIXPASA-N 0 0 451.542 3.231 10 0 JGAERN CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Cl)cc3)c(=O)n2[C@@H]1c1cccc(OC)c1 ZINC000020609339 195182506 /nfs/dbraw/zinc/18/25/06/195182506.db2.gz PRYXUISTTBQNEO-PRWBYUBPSA-N 0 0 468.962 3.460 10 0 JGAERN COc1ccc(CN2CCN(C(=O)c3cccc4c3SCCC4=O)CC2)c(OC)c1OC ZINC000021103249 195276867 /nfs/dbraw/zinc/27/68/67/195276867.db2.gz BGUORMKTSWDCAK-UHFFFAOYSA-N 0 0 456.564 3.349 10 0 JGAERN COCc1nc(C)nc(N2CCN(C(=O)[C@H]3CCOC3)CC2)c1Cc1cccc(C(F)(F)F)c1 ZINC000096317656 130062046 /nfs/dbraw/zinc/06/20/46/130062046.db2.gz VBIBWQLBESSKRL-SFHVURJKSA-N 0 0 478.515 3.226 10 0 JGAERN C=Cc1ccc(Cn2nc3n(c2=O)c2cc(C(=O)NCC(C)C)ccc2c(=O)n3C(C)C)cc1 ZINC000035481632 519319217 /nfs/dbraw/zinc/31/92/17/519319217.db2.gz OBHANQSZLCCPLN-UHFFFAOYSA-N 0 0 459.550 3.469 10 0 JGAERN CC(C)CCn1nc(C(=O)N2CCOCC2)c2c1CCN(C(=O)c1cc(-c3ccccc3)on1)C2 ZINC000014747063 519704339 /nfs/dbraw/zinc/70/43/39/519704339.db2.gz JCPSRIAAJILJPM-UHFFFAOYSA-N 0 0 477.565 3.255 10 0 JGAERN CCCC(=O)Nc1cccc([C@@H]2OC(=O)N(Cc3ccccc3)[C@@H]2C(=O)N2CCN(C(C)=O)CC2)c1 ZINC000036218701 519880371 /nfs/dbraw/zinc/88/03/71/519880371.db2.gz PAQQVGWHWIMXMQ-DQEYMECFSA-N 0 0 492.576 3.178 10 0 JGAERN CCCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OC)cc2)C(C(=O)OC)=C(C)N=3)cc1 ZINC000033397989 520324039 /nfs/dbraw/zinc/32/40/39/520324039.db2.gz UGXZYFGFVPFTML-FQWPPLDYSA-N 0 0 478.570 3.206 10 0 JGAERN CCCCN(C)C(=O)CCS(=O)(=O)c1cc(Br)cc2c1N(C(=O)CC)CC2 ZINC000008661266 520372927 /nfs/dbraw/zinc/37/29/27/520372927.db2.gz ZUOVBFKLBKYMBO-UHFFFAOYSA-N 0 0 459.406 3.171 10 0 JGAERN CCN(CC)C(=O)[C@H](NC(=O)c1cccc(OC)c1)C1CCN(C(=O)Cc2ccccc2)CC1 ZINC000036210940 520538620 /nfs/dbraw/zinc/53/86/20/520538620.db2.gz PLRCBSOTFKGOEV-RUZDIDTESA-N 0 0 465.594 3.143 10 0 JGAERN CCN(CC)S(=O)(=O)c1ccc(OC)c(N2CCN(C(=O)/C=C/c3ccccc3)CC2)c1 ZINC000022668058 520806124 /nfs/dbraw/zinc/80/61/24/520806124.db2.gz MZTHYJSWHVKYIA-SDNWHVSQSA-N 0 0 457.596 3.088 10 0 JGAERN CCOC(=O)[C@@H]1CCCCN1C(=O)C[C@]1(c2ccccc2C)CC(=O)N(C2CCCC2)C1=O ZINC000014878639 521097741 /nfs/dbraw/zinc/09/77/41/521097741.db2.gz FDHKANPVPAZWFE-HFZDXXHNSA-N 0 0 454.567 3.269 10 0 JGAERN CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)CCC(=O)N3C[C@H](C)C[C@@H](C)C3)c21 ZINC000002601841 521155890 /nfs/dbraw/zinc/15/58/90/521155890.db2.gz NLIRFZRMAZBTQZ-HUUCEWRRSA-N 0 0 485.444 3.417 10 0 JGAERN CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)CCC(=O)N3C[C@H](C)C[C@H](C)C3)c21 ZINC000008661261 521156401 /nfs/dbraw/zinc/15/64/01/521156401.db2.gz NLIRFZRMAZBTQZ-GASCZTMLSA-N 0 0 485.444 3.417 10 0 JGAERN CCOc1ccccc1C(=O)Nc1ccc(N2CCN(C(=O)c3cc(C)nn3CC)CC2)nc1 ZINC000023334261 521463757 /nfs/dbraw/zinc/46/37/57/521463757.db2.gz JJYQAMGNSMGJDM-UHFFFAOYSA-N 0 0 462.554 3.220 10 0 JGAERN CCCn1c2nn([C@@H](C)C(=O)c3ccc(C)c(C)c3)c(=O)n2c2cc(C(=O)NC(C)C)ccc2c1=O ZINC000035481537 521640672 /nfs/dbraw/zinc/64/06/72/521640672.db2.gz BRLKFLWKXONRSH-SFHVURJKSA-N 0 0 489.576 3.420 10 0 JGAERN CCCn1c2nnc(SCC(=O)Nc3cccc(F)c3)n2c2cc(C(=O)NC(C)C)ccc2c1=O ZINC000033256598 521641229 /nfs/dbraw/zinc/64/12/29/521641229.db2.gz ULRJGDAGIOGXBW-UHFFFAOYSA-N 0 0 496.568 3.462 10 0 JGAERN CCCn1c2nnc(SCC(=O)NC3CCCC3)n2c2cc(C(=O)NC3CCCC3)ccc2c1=O ZINC000033256637 521641565 /nfs/dbraw/zinc/64/15/65/521641565.db2.gz RZSXQOBFSJNDPS-UHFFFAOYSA-N 0 0 496.637 3.278 10 0 JGAERN CN(Cc1ccccc1)C(=O)[C@H]1C[C@@H](O)[C@H](O)[C@@H]2N=C(Nc3ccc(OC(F)(F)F)cc3)S[C@@H]21 ZINC000008636421 523338127 /nfs/dbraw/zinc/33/81/27/523338127.db2.gz FCKJWZCLGAOMGN-LJDSDSDDSA-N 0 0 495.523 3.237 10 0 biogenic JGAERN COc1ccc(C(=O)N[C@H](C(=O)N2CCCC2)C2CCN(C(=O)c3ccccc3C)CC2)cc1 ZINC000036210612 523730758 /nfs/dbraw/zinc/73/07/58/523730758.db2.gz YXMQBMXUFZCKJO-DEOSSOPVSA-N 0 0 463.578 3.277 10 0 JGAERN CCc1cc([C@H]2CCCN2S(=O)(=O)c2cc(Br)cc3c2N(C(C)=O)CC3)on1 ZINC000033270450 523844011 /nfs/dbraw/zinc/84/40/11/523844011.db2.gz FGGUMFFQPFUQAE-MRXNPFEDSA-N 0 0 468.373 3.434 10 0 JGAERN CC[C@H](C)NC(=O)c1ccc2c(c1)n1c(SCC(=O)Nc3ccc(C)cc3)nnc1n(C)c2=O ZINC000033256767 523999941 /nfs/dbraw/zinc/99/99/41/523999941.db2.gz ZMDAOJQPOFBBGN-HNNXBMFYSA-N 0 0 478.578 3.149 10 0 JGAERN Cc1cccc(C(=O)N[C@@H](C(=O)N2CCCC2)C2CCN(C(=O)c3ccccc3F)CC2)c1 ZINC000036212195 524200570 /nfs/dbraw/zinc/20/05/70/524200570.db2.gz XSHOBMKCDMTSSK-HSZRJFAPSA-N 0 0 451.542 3.407 10 0 JGAERN COc1cccc2c1cc1c(=O)n(CC(=O)N3CCN(c4cccc(C)c4)[C@@H](C)C3)nc(C)n12 ZINC000008605218 524249801 /nfs/dbraw/zinc/24/98/01/524249801.db2.gz GRFXLZNNRDZMPF-SFHVURJKSA-N 0 0 459.550 3.012 10 0 JGAERN Cc1cccc(CC(=O)N2CCC([C@]3(Cc4ccc(F)cc4)NC(=O)N([C@@H]4CCOC4)C3=O)CC2)c1 ZINC000014882038 524337487 /nfs/dbraw/zinc/33/74/87/524337487.db2.gz CFMNBJUYBBACQW-YWEHKCAJSA-N 0 0 493.579 3.237 10 0 JGAERN Cc1cccc(CC(=O)N2CCC([C@]3(Cc4ccc(F)cc4)NC(=O)N([C@H]4CCOC4)C3=O)CC2)c1 ZINC000014882040 524337742 /nfs/dbraw/zinc/33/77/42/524337742.db2.gz CFMNBJUYBBACQW-CUBQBAPOSA-N 0 0 493.579 3.237 10 0 JGAERN COc1ccccc1C(=O)N1CCC([C@H](NC(=O)c2ccc(C)cc2)C(=O)NCC(C)C)CC1 ZINC000036212907 524342050 /nfs/dbraw/zinc/34/20/50/524342050.db2.gz DJLVGZHXDRRASG-DEOSSOPVSA-N 0 0 465.594 3.427 10 0 JGAERN Cc1ccc(Cl)c(NC(=O)N2CCN(c3ncccc3C(=O)NC[C@H]3CCCO3)CC2)c1 ZINC000022658760 524704789 /nfs/dbraw/zinc/70/47/89/524704789.db2.gz BPBWBRUAMLOTAO-QGZVFWFLSA-N 0 0 457.962 3.306 10 0 JGAERN COc1ccc(OC)c(CN(Cc2nc(C(=O)N3CCOCC3)co2)Cc2ccccc2)c1 ZINC000036073668 524825062 /nfs/dbraw/zinc/82/50/62/524825062.db2.gz MYEPNXYFDYGDET-UHFFFAOYSA-N 0 0 451.523 3.367 10 0 JGAERN Cc1ccc(N2CCN(C(=O)C[C@]3(c4ccccc4Cl)CC(=O)N(C)C3=O)CC2)c(C)c1 ZINC000014886717 524958726 /nfs/dbraw/zinc/95/87/26/524958726.db2.gz FTPZPJBAPOCOMK-VWLOTQADSA-N 0 0 453.970 3.322 10 0 JGAERN Cc1ccc(NC(=O)CSc2nnc3n2c2ccccc2c(=O)n3CCC(=O)NC(C)C)c(C)c1 ZINC000033292019 525085533 /nfs/dbraw/zinc/08/55/33/525085533.db2.gz HZUBXYVREJWMFL-UHFFFAOYSA-N 0 0 492.605 3.307 10 0 JGAERN Cc1ccc(NC(=O)Cn2nc3n(c2=O)c2ccccc2c(=O)n3Cc2ccc(F)cc2)cc1C ZINC000045921845 525107279 /nfs/dbraw/zinc/10/72/79/525107279.db2.gz UYDDDDDOXWPZTR-UHFFFAOYSA-N 0 0 471.492 3.254 10 0 JGAERN Cc1ccc(C(=O)Cn2nc3n(c2=O)c2cc(C(=O)NC(C)C)ccc2c(=O)n3C(C)C)c(C)c1 ZINC000035481605 526051419 /nfs/dbraw/zinc/05/14/19/526051419.db2.gz MHCPZIFCZNKTTH-UHFFFAOYSA-N 0 0 475.549 3.030 10 0 JGAERN O=C(NCc1ccc(F)cc1)c1coc(CN(CCN2CCOCC2)Cc2ccc(F)cc2)n1 ZINC000036073058 526674749 /nfs/dbraw/zinc/67/47/49/526674749.db2.gz DDCUEGLVOBUIPE-UHFFFAOYSA-N 0 0 470.520 3.217 10 0 JGAERN O=C(Nc1ccc(=O)n2c1[C@@H]1C[C@@H](CN(C(=O)COc3ccccc3)C1)C2)NC1CCCCC1 ZINC000008300342 527153445 /nfs/dbraw/zinc/15/34/45/527153445.db2.gz SIZZPGVYDBOZTM-RBUKOAKNSA-N 0 0 464.566 3.327 10 0 JGAERN Cc1ncc2c(c1CNC(=O)Cn1ccnc1)CCN(C(=O)c1ccc(Oc3ccccc3)o1)C2 ZINC000012217688 527315936 /nfs/dbraw/zinc/31/59/36/527315936.db2.gz NZTYWKIABFZKBH-UHFFFAOYSA-N 0 0 471.517 3.487 10 0 JGAERN O=C(Nc1cccc(C(=O)N2CCC[C@@H](C(=O)NC[C@@H]3CCCO3)C2)c1)c1ccccc1F ZINC000021709434 527327326 /nfs/dbraw/zinc/32/73/26/527327326.db2.gz RZBYFBDULKYMTC-QUCCMNQESA-N 0 0 453.514 3.225 10 0 JGAERN Cn1nc(C(=O)N2CCc3ccccc3C2)c2c1CCN(C(=O)c1ccccc1-c1ncc[nH]1)C2 ZINC000014749561 527542131 /nfs/dbraw/zinc/54/21/31/527542131.db2.gz XJQJFGOUNMRWBW-UHFFFAOYSA-N 0 0 466.545 3.207 10 0 JGAERN CC(=O)N1c2c(cc(Br)cc2S(=O)(=O)NCCN2CCCc3ccccc32)C[C@@H]1C ZINC000002496549 554228179 /nfs/dbraw/zinc/22/81/79/554228179.db2.gz YBHHKXKCKLKRPI-HNNXBMFYSA-N 0 0 492.439 3.478 10 0 JGAERN CCOC(=O)N1CCN(C(=O)[C@@H]2c3cc(OC)c(OC)cc3C(=O)N(C)[C@@H]2c2ccccc2F)CC1 ZINC000004799210 554481368 /nfs/dbraw/zinc/48/13/68/554481368.db2.gz QKODPACSYNMNAL-DHIUTWEWSA-N 0 0 499.539 3.054 10 0 JGAERN C[C@H](C(=O)OCC(=O)Nc1cc(C(F)(F)F)ccc1Cl)N1C(=O)[C@@H]2[C@@H]3CC[C@@H](C3)[C@@H]2C1=O ZINC000009525990 555319685 /nfs/dbraw/zinc/31/96/85/555319685.db2.gz KRUWEOVGGXYBGY-NYBZRYDBSA-N 0 0 472.847 3.260 10 0 JGAERN CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)NCc3ccc(OC)cc3)c21 ZINC000009673096 555396365 /nfs/dbraw/zinc/39/63/65/555396365.db2.gz OIBZQRDWIGUEOB-UHFFFAOYSA-N 0 0 453.358 3.235 10 0 JGAERN C[C@H](NC(=O)Cn1c2ccc(S(=O)(=O)N3C[C@@H](C)C[C@H](C)C3)cc2oc1=O)c1ccccc1 ZINC000009830796 555531361 /nfs/dbraw/zinc/53/13/61/555531361.db2.gz UNZYTMPGBPMYFC-BZSNNMDCSA-N 0 0 471.579 3.139 10 0 JGAERN CC(C)OCCCNC(=O)CCc1nnc2n1c1ccccc1c(=O)n2Cc1ccc(F)cc1 ZINC000009831328 555533108 /nfs/dbraw/zinc/53/31/08/555533108.db2.gz NLESYNAIHUNUAT-UHFFFAOYSA-N 0 0 465.529 3.096 10 0 JGAERN CCCC1=C(C(=O)OCC)[C@]2(C(=O)O1)c1cc(Br)ccc1NC(N)=C2C(=O)OC(C)C ZINC000020581895 555835144 /nfs/dbraw/zinc/83/51/44/555835144.db2.gz CJCYSNWGBYQHOA-JOCHJYFZSA-N 0 0 493.354 3.408 10 0 JGAERN O=C(NC[C@H]1COCCO1)c1cc2cc(C3(O)CCN(Cc4ccc(F)cc4F)CC3)ccc2o1 ZINC000015003850 555848882 /nfs/dbraw/zinc/84/88/82/555848882.db2.gz BHHLXFCZEJOEHS-NRFANRHFSA-N 0 0 486.515 3.340 10 0 JGAERN CCOc1ccc2nc(N3CCC[C@H](C(=O)N4CCC(O)(c5ccccn5)CC4)C3)nc(C)c2c1 ZINC000015007609 555851870 /nfs/dbraw/zinc/85/18/70/555851870.db2.gz FABXMWOHMFSLQT-FQEVSTJZSA-N 0 0 475.593 3.459 10 0 JGAERN C[C@@H]1O[C@H](O)[C@@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1 ZINC000022067171 555869289 /nfs/dbraw/zinc/86/92/89/555869289.db2.gz UTEZHORWKBBBND-ZKFQUPMLSA-N 0 0 476.481 3.400 10 0 in-vitro JGAERN CC1(C)C(C(=O)N2CCC([C@@]3(Cc4ccc(F)cc4)NC(=O)N([C@H]4CCOC4)C3=O)CC2)C1(C)C ZINC000011966745 555872122 /nfs/dbraw/zinc/87/21/22/555872122.db2.gz DKOMIASZMWHHNM-CCLHPLFOSA-N 0 0 485.600 3.369 10 0 JGAERN CO[C@H]1[C@H](NC(=O)COc2ccccc2)c2ccccc2C12CCN(C(=O)C1=C(C)OCCO1)CC2 ZINC000012056991 555899123 /nfs/dbraw/zinc/89/91/23/555899123.db2.gz UWVAZFAIGLABJD-RSXGOPAZSA-N 0 0 492.572 3.090 10 0 JGAERN CC(C)c1ccccc1NC(=O)N1CCN(c2ncccc2C(=O)NC[C@@H]2CCCO2)CC1 ZINC000022655943 555941211 /nfs/dbraw/zinc/94/12/11/555941211.db2.gz DMQLLSPBKIQHBV-IBGZPJMESA-N 0 0 451.571 3.468 10 0 JGAERN COc1ccc(N2C[C@@H](C(=O)Nn3cnc4scc(-c5ccccc5)c4c3=O)CC2=O)c(OC)c1 ZINC000027152527 556274811 /nfs/dbraw/zinc/27/48/11/556274811.db2.gz ZELDDZWYANTRAS-INIZCTEOSA-N 0 0 490.541 3.265 10 0 JGAERN C[C@H](O)c1nn(CCCN2CCN(c3ccc(Cl)cc3)CC2)c(=O)n1CCOc1ccccc1 ZINC000014952264 560227709 /nfs/dbraw/zinc/22/77/09/560227709.db2.gz PPJRQXMDFSRWFH-FQEVSTJZSA-N 0 0 486.016 3.043 10 0 in-vitro JGAERN O=C([C@H]1CCCN(S(=O)(=O)c2cccc3nsnc32)C1)N1CC=C(c2ccccc2)CC1 ZINC000004034480 562931945 /nfs/dbraw/zinc/93/19/45/562931945.db2.gz QWCOZHJJPXMKTQ-IBGZPJMESA-N 0 0 468.604 3.408 10 0 JGAERN CCOc1ccccc1NC(=O)NC1CCN(CC(=O)Nc2ccc3c(c2)OCCO3)CC1 ZINC000006551020 562937573 /nfs/dbraw/zinc/93/75/73/562937573.db2.gz KWIJYMKEGXIJQW-UHFFFAOYSA-N 0 0 454.527 3.081 10 0 JGAERN CC(=O)N1c2ccc(S(=O)(=O)N(C)CC(=O)N(Cc3ccccc3)C(C)C)cc2C[C@@H]1C ZINC000008589429 562942046 /nfs/dbraw/zinc/94/20/46/562942046.db2.gz IQHNWFLQJYYTJG-SFHVURJKSA-N 0 0 457.596 3.042 10 0 JGAERN Cc1cccc(OCCNC(=O)c2ccc(Cl)c(S(=O)(=O)NCc3cccnc3)c2)c1 ZINC000009672732 562956787 /nfs/dbraw/zinc/95/67/87/562956787.db2.gz PNOZSZZJGRJUBY-UHFFFAOYSA-N 0 0 459.955 3.331 10 0 JGAERN COc1ccc(C(=O)Cn2cnc3c2c(=O)n(C2CCCC2)c(=O)n3-c2ccccc2OC)cc1 ZINC000034693576 569646952 /nfs/dbraw/zinc/64/69/52/569646952.db2.gz CCQHHYRSXGZJBT-UHFFFAOYSA-N 0 0 474.517 3.364 10 0 JGAERN COc1cccc(-c2cc(C(=O)N[C@H]3CCCCNC3=O)nc3cc(-c4ccccc4)nn32)c1 ZINC000034832833 569664590 /nfs/dbraw/zinc/66/45/90/569664590.db2.gz GQLJWLIEADOIBP-FQEVSTJZSA-N 0 0 455.518 3.470 10 0 JGAERN CCCNC(=O)[C@@H]1COC2(CCN(C(=O)c3ccc(Cl)cc3)CC2)N1C(=O)c1cccc(OC)c1 ZINC000035990093 569744003 /nfs/dbraw/zinc/74/40/03/569744003.db2.gz CMJMELIZIMUAMP-QFIPXVFZSA-N 0 0 499.995 3.348 10 0 JGAERN COCCNC(=O)[C@@H]1CN(C(=O)c2ccc(OC)cc2)C[C@H]1c1cccc(C(F)(F)F)c1 ZINC000036041920 569753809 /nfs/dbraw/zinc/75/38/09/569753809.db2.gz ZEUHUERXQLGHPI-VQTJNVASSA-N 0 0 450.457 3.332 10 0 JGAERN COc1ccccc1N1C(=O)[C@@H]2[C@H](c3ccccc3F)NN(C(=O)c3ccc(C)cc3)[C@@H]2C1=O ZINC000100807361 569770491 /nfs/dbraw/zinc/77/04/91/569770491.db2.gz RCDOLZWERHGXIU-VJBWXMMDSA-N 0 0 459.477 3.403 10 0 JGAERN CCN1CCN(C(=O)c2cccc(Cn3ccs/c3=N\C(=O)c3ccccc3F)c2)CC1 ZINC000037435418 569789887 /nfs/dbraw/zinc/78/98/87/569789887.db2.gz AFZUJRLAMLOZGA-LCUIJRPUSA-N 0 0 452.555 3.256 10 0 JGAERN O=C(OCc1ccccc1)[C@]12COC(=O)[C@H]1N(C1CCCCC1)C(=O)C2=NNc1ccccc1 ZINC000048533313 569846248 /nfs/dbraw/zinc/84/62/48/569846248.db2.gz URTMMHVLVYKUIR-VIFZWLQZSA-N 0 0 461.518 3.285 10 0 JGAERN COc1c2c(c(OC)c3c(=O)cc(CC(=O)C(=O)Nc4cccc(C(F)(F)F)c4)oc13)OCO2 ZINC000048547623 569846455 /nfs/dbraw/zinc/84/64/55/569846455.db2.gz CRWHCYGNBKCPML-UHFFFAOYSA-N 0 0 479.363 3.308 10 0 JGAERN COc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)C2(C)C=C(C)C3[C@@H]3C(=O)N(c4ccc(OC)cc4)C(=O)[C@@H]32)cc1 ZINC000215706206 569877485 /nfs/dbraw/zinc/87/74/85/569877485.db2.gz DMGYGXKLLCHCSK-AYSPAYGWSA-N 0 0 486.524 3.211 10 0 JGAERN CC(=O)N1CCN(Cc2ccc([C@@H](C)Nc3nccc(N4C(=O)OC[C@H]4C(C)C)n3)cc2)CC1 ZINC000219797223 569883617 /nfs/dbraw/zinc/88/36/17/569883617.db2.gz BEWLUEOYYPKPQL-GCJKJVERSA-N 0 0 466.586 3.295 10 0 JGAERN CCOC(=O)[C@@H]1C[C@](C)(O)[C@H](C(C)=O)[C@@H](C(=O)OCC)[C@H]1c1cccc(Br)c1 ZINC000238854065 570047056 /nfs/dbraw/zinc/04/70/56/570047056.db2.gz MNSVHXMEPQEUOL-GFZGVUQPSA-N 0 0 455.345 3.251 10 0 JGAERN Cc1ccc(Cn2c3ccccc3nc(N3CCC[C@H](C(=O)NC[C@H]4CCCO4)C3)c2=O)cc1 ZINC000245343337 570067231 /nfs/dbraw/zinc/06/72/31/570067231.db2.gz MBTBVODUQAEBFR-FCHUYYIVSA-N 0 0 460.578 3.265 10 0 JGAERN CC(C)[C@@H](C)[C@H](O)[C@@H](O)[C@H](C)[C@@H]1CC[C@@H]2[C@H]3COC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@@]4(C)[C@@H]3CC[C@]21C ZINC000248225040 570076427 /nfs/dbraw/zinc/07/64/27/570076427.db2.gz IXVMHGVQKLDRKH-WDZSTZMDSA-N 0 0 480.686 3.390 10 0 JGAERN O=C(NCCc1nc2ccccc2[nH]1)/C(=C\c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 ZINC000001838931 194149262 /nfs/dbraw/zinc/14/92/62/194149262.db2.gz ZZXKSLJTOMRCED-KGENOOAVSA-N 0 0 454.486 3.421 10 0 JGAERN CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCN(c4ccccc4)CC3)c21 ZINC000002459205 194161539 /nfs/dbraw/zinc/16/15/39/194161539.db2.gz GCDJSIHQPGTKQK-UHFFFAOYSA-N 0 0 478.412 3.259 10 0 JGAERN CN(C)c1ccc(C(=O)N2CCN3C(=O)c4cc(-c5ccc6c(c5)OCO6)ccc4NC(=O)[C@H]3C2)cc1 ZINC000003841756 194363791 /nfs/dbraw/zinc/36/37/91/194363791.db2.gz PILTZLJTPYDOFN-HSZRJFAPSA-N 0 0 498.539 3.067 10 0 biogenic JGAERN CC(C)NC(=O)O[C@@H]1CC[C@]2(C)[C@@H](CC[C@@H](O)[C@H]2CC(=O)N2CCC(C)CC2)[C@]1(C)CO ZINC000004236631 194385589 /nfs/dbraw/zinc/38/55/89/194385589.db2.gz XASXQNOLDLSECL-BOUDZANMSA-N 0 0 452.636 3.324 10 0 JGAERN CC(=O)N1c2c(cc(Br)cc2S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)C[C@@H]1C ZINC000004734611 194394603 /nfs/dbraw/zinc/39/46/03/194394603.db2.gz IKVMZVJYFXXNTD-AWEZNQCLSA-N 0 0 496.402 3.397 10 0 JGAERN COc1ccccc1CNS(=O)(=O)c1cc(Br)cc2c1N(C(C)=O)[C@H](C)C2 ZINC000004759446 194395348 /nfs/dbraw/zinc/39/53/48/194395348.db2.gz AXXVNSLFEBKKRT-GFCCVEGCSA-N 0 0 453.358 3.234 10 0 JGAERN CCOC(=O)C1=C2S[C@@H](C)C(=O)N2C(N)=C(C(=O)OC)[C@H]1c1ccc(Cl)cc1Cl ZINC000009695225 194899414 /nfs/dbraw/zinc/89/94/14/194899414.db2.gz JFBZBPXASOKTEO-QPUJVOFHSA-N 0 0 457.335 3.173 10 0 JGAERN CCOc1ccc(CCNC(=O)CCc2nnc3n2c2ccccc2c(=O)n3CC(C)C)cc1 ZINC000009968939 195042036 /nfs/dbraw/zinc/04/20/36/195042036.db2.gz BMHBZEZPWBWSJD-UHFFFAOYSA-N 0 0 461.566 3.390 10 0 JGAERN COc1ccccc1N1CCN(C(=O)c2cn(CC3CCCCC3)cc(C(=O)NC3CC3)c2=O)CC1 ZINC000012726939 195097605 /nfs/dbraw/zinc/09/76/05/195097605.db2.gz JBUCSYYBZIABMX-UHFFFAOYSA-N 0 0 492.620 3.292 10 0 JGAERN Cc1onc(-c2ccccc2Cl)c1C(=O)NCCS(=O)(=O)N1CCN(c2ccccc2)CC1 ZINC000020604467 195180523 /nfs/dbraw/zinc/18/05/23/195180523.db2.gz KNALUUFQTYSFRL-UHFFFAOYSA-N 0 0 488.997 3.185 10 0 JGAERN CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3OC(F)F)c(=O)n2[C@@H]1c1cccs1 ZINC000020609329 195182437 /nfs/dbraw/zinc/18/24/37/195182437.db2.gz AOMMEGCENGTASC-MUMAZLPKSA-N 0 0 476.526 3.461 10 0 JGAERN COc1ccc(CN2CCc3nc(N4CCN(c5ccccc5OC)CC4)ncc3C2)c(OC)c1 ZINC000021039726 195270683 /nfs/dbraw/zinc/27/06/83/195270683.db2.gz JYKDKYNPFIPMEB-UHFFFAOYSA-N 0 0 475.593 3.387 10 0 JGAERN CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc4c(cc3C)OCO4)c(=O)n2[C@@H]1c1ccc(Cl)cc1 ZINC000059246113 195395522 /nfs/dbraw/zinc/39/55/22/195395522.db2.gz JDIRZBQWEWONMY-JGZDWKDESA-N 0 0 496.972 3.489 10 0 JGAERN 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