smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(=O)O[C@H]1C[C@@](O)(C(C)C)[C@@H]2[C@@H](OC(=O)c3ccc(O)cc3)C[C@@]3(C)O[C@H]3C[C@@]12C ZINC000031157373 291353586 /nfs/dbraw/zinc/35/35/86/291353586.db2.gz QNFWPNYXMSTZBB-XYDMOHMCSA-N 0 0 432.513 3.214 40 30 biogenic,in-vitro IGEBRN C=C(C)CN1CCN(C(=O)[C@]23CCC[C@H]2N(C(=O)c2ccccc2F)CC=CC3)CC1 ZINC000072341455 518603126 /nfs/dbraw/zinc/60/31/26/518603126.db2.gz HZSBQQVZSLJBQK-RCZVLFRGSA-N 0 0 425.548 3.487 40 30 IGEBRN C=CCN(C(=O)CNC(=O)c1cccs1)[C@H](C(=O)NC1CCCC1)c1ccc(F)cc1 ZINC000013505990 518732531 /nfs/dbraw/zinc/73/25/31/518732531.db2.gz MUIBXPQYXJWMSV-NRFANRHFSA-N 0 0 443.544 3.432 40 30 IGEBRN C=CCN1C[C@@H](C(=O)N2CCC[C@@H](c3cc(C(F)(F)F)c4c(C)noc4n3)C2)CC1=O ZINC000072390183 518869770 /nfs/dbraw/zinc/86/97/70/518869770.db2.gz BZPBOTFJDJGHOH-KGLIPLIRSA-N 0 0 436.434 3.291 40 30 IGEBRN C=CCOc1cccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(OC)cc3)C2)c1 ZINC000013678909 519057125 /nfs/dbraw/zinc/05/71/25/519057125.db2.gz WIDARJKJZATOGJ-QGZVFWFLSA-N 0 0 430.526 3.299 40 30 IGEBRN C=CCn1c(SCC(=O)Nc2ccc3c(c2)OCCCO3)nnc1-c1cnn(CC)c1 ZINC000036631379 519220376 /nfs/dbraw/zinc/22/03/76/519220376.db2.gz UOPOIIOPBNLFCK-UHFFFAOYSA-N 0 0 440.529 3.240 40 30 IGEBRN CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(N(C)C)cc1 ZINC000013082613 520208239 /nfs/dbraw/zinc/20/82/39/520208239.db2.gz URANUTUBYNJBMT-XWRIVVANSA-N 0 0 440.540 3.319 40 30 IGEBRN CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@H](C)C2)[C@@H]1c1ccc(OC)cc1 ZINC000035401972 520504674 /nfs/dbraw/zinc/50/46/74/520504674.db2.gz XAAPLXCXSJZFAP-CFSSXQINSA-N 0 0 427.497 3.261 40 30 IGEBRN CCOC(=O)[C@@H]1Cc2c(ccc(OC)c2OC)/C(=N\OS(=O)(=O)c2ccc(C)cc2)C1 ZINC000017063960 521143543 /nfs/dbraw/zinc/14/35/43/521143543.db2.gz DJULLQZLGGXHEN-GUYLDNPGSA-N 0 0 447.509 3.247 40 30 IGEBRN CCC(CC)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OC)c(Cl)c1 ZINC000032507710 521481810 /nfs/dbraw/zinc/48/18/10/521481810.db2.gz LNHPHTYDUOWPGL-RPKKRIRMSA-N 0 0 430.979 3.386 40 30 IGEBRN CCNC(=O)[C@@H]1CC(=O)N(Cc2ccc(OC)cc2)/C(=N/Cc2ccc(OC)cc2)S1 ZINC000036611218 521744563 /nfs/dbraw/zinc/74/45/63/521744563.db2.gz VMEPYDLJAFYXOL-ZPKJPUMHSA-N 0 0 441.553 3.230 40 30 IGEBRN COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OCCOC(C)C)[C@@H]2c1cccs1 ZINC000004766713 523943162 /nfs/dbraw/zinc/94/31/62/523943162.db2.gz OPNOQFNEPIKROC-ZLXGRDSLSA-N 0 0 447.553 3.329 40 30 IGEBRN COc1ccccc1/C=C/c1nc(C#N)c(N2CCN(C(=O)COc3ccccc3)CC2)o1 ZINC000036628908 524319974 /nfs/dbraw/zinc/31/99/74/524319974.db2.gz DKYWHASSGVMRMN-VAWYXSNFSA-N 0 0 444.491 3.453 40 30 IGEBRN Cc1cccc(CC(=O)N=C2S[C@@H]3CS(=O)(=O)C[C@H]3N2c2ccc(C)c(F)c2)c1 ZINC000032507411 524335325 /nfs/dbraw/zinc/33/53/25/524335325.db2.gz FMPYNKJFIODCRP-RRQHQGNBSA-N 0 0 432.542 3.287 40 30 IGEBRN Cc1ccc(N2C(=NC(=O)Cc3ccc(F)cc3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1F ZINC000101314690 524917202 /nfs/dbraw/zinc/91/72/02/524917202.db2.gz ZKOMEJCNEYJINQ-OLRZEJHZSA-N 0 0 436.505 3.117 40 30 IGEBRN Cc1ccc(S(=O)(=O)O[C@@H]2[C@H]([C@@H]3CSC(=S)S3)O[C@H]3OC(C)(C)O[C@@H]32)cc1 ZINC000004933619 525624218 /nfs/dbraw/zinc/62/42/18/525624218.db2.gz FHQUSZBTJPLBKL-AHDPXTMNSA-N 0 0 448.609 3.079 40 30 IGEBRN N#Cc1cc2cc3c(cc2nc1SCC(=O)Nc1ccc(N2CCOCC2)cc1)OCO3 ZINC000035311702 526580763 /nfs/dbraw/zinc/58/07/63/526580763.db2.gz HLVPPPMABLUCGO-UHFFFAOYSA-N 0 0 448.504 3.403 40 30 IGEBRN Cc1cccc(CC(=O)N=C2S[C@H]3CS(=O)(=O)C[C@@H]3N2c2ccccc2Cl)c1 ZINC000032502591 556538391 /nfs/dbraw/zinc/53/83/91/556538391.db2.gz JIUVVTOONGDCFR-QNWGQDPCSA-N 0 0 434.970 3.493 40 30 IGEBRN Cc1cccc(CC(=O)N=C2S[C@@H]3CS(=O)(=O)C[C@H]3N2Cc2ccc(Cl)cc2)c1 ZINC000032504032 556538713 /nfs/dbraw/zinc/53/87/13/556538713.db2.gz BBNPIHSPPZVFNF-RRQHQGNBSA-N 0 0 448.997 3.488 40 30 IGEBRN Cc1cccc(CC(=O)N=C2S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2cc(C)cc(C)c2)c1 ZINC000032505475 556538904 /nfs/dbraw/zinc/53/89/04/556538904.db2.gz VAWIRAQJSLGBOG-ANUZPMASSA-N 0 0 428.579 3.456 40 30 IGEBRN Cc1cccc(CC(=O)N=C2S[C@H]3CS(=O)(=O)C[C@H]3N2c2ccc(F)cc2F)c1 ZINC000032505585 556539235 /nfs/dbraw/zinc/53/92/35/556539235.db2.gz DQGZEPUSGNVRBZ-OLRZEJHZSA-N 0 0 436.505 3.117 40 30 IGEBRN Cc1cccc(CC(=O)N=C2S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2c(C)cccc2C)c1 ZINC000032505719 556539320 /nfs/dbraw/zinc/53/93/20/556539320.db2.gz ONXHMSKYJJQUAH-OEUUXRTASA-N 0 0 428.579 3.456 40 30 IGEBRN Cc1ccc(CC(=O)N=C2S[C@H]3CS(=O)(=O)C[C@H]3N2c2ccc(F)cc2F)cc1 ZINC000032505592 556539330 /nfs/dbraw/zinc/53/93/30/556539330.db2.gz FQKYXCOLGJJNTM-OLRZEJHZSA-N 0 0 436.505 3.117 40 30 IGEBRN CC(C)CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Br)c1 ZINC000032634569 556543221 /nfs/dbraw/zinc/54/32/21/556543221.db2.gz BYZIFROOJHTJRV-HJUNTIBCSA-N 0 0 431.377 3.097 40 30 IGEBRN CCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)c(C(F)(F)F)c1 ZINC000032639445 556543870 /nfs/dbraw/zinc/54/38/70/556543870.db2.gz CYAUAGKGMYCPRG-VDJZKRNCSA-N 0 0 426.869 3.370 40 30 IGEBRN C=CCN(Cc1ccc(C(=O)NC[C@@H]2CCCO2)cc1)S(=O)(=O)c1ccc(C)cc1 ZINC000224478095 556628954 /nfs/dbraw/zinc/62/89/54/556628954.db2.gz WWROWJVXJFWLTC-NRFANRHFSA-N 0 0 428.554 3.281 40 30 IGEBRN Cc1cc(N2/C(=N/C(=O)C(C)C)S[C@@H]3CS(=O)(=O)C[C@H]32)ccc1Br ZINC000016741040 556634867 /nfs/dbraw/zinc/63/48/67/556634867.db2.gz UKCZSPGUSQBVOM-BCHHYXHLSA-N 0 0 431.377 3.015 40 30 IGEBRN C=CCSc1nnc(NC(=O)c2ccc(CS(=O)(=O)N3CCCCC3)cc2)s1 ZINC000225047266 556676199 /nfs/dbraw/zinc/67/61/99/556676199.db2.gz VRJDEEHORJFLDC-UHFFFAOYSA-N 0 0 438.600 3.384 40 30 IGEBRN C=CCSc1nnc(NC(=O)CN(c2cccc(Cl)c2C)S(C)(=O)=O)s1 ZINC000225540977 556682791 /nfs/dbraw/zinc/68/27/91/556682791.db2.gz IKJYJMYRUOQPBW-UHFFFAOYSA-N 0 0 432.980 3.183 40 30 IGEBRN Cc1cc2oc(-c3c(C(=O)ON4C(=O)CCC4=O)ccc4c3OCOC4)cc(=O)c2cc1C ZINC000001050326 556750017 /nfs/dbraw/zinc/75/00/17/556750017.db2.gz VITNTYABZNOSLR-UHFFFAOYSA-N 0 0 449.415 3.164 40 30 IGEBRN COC(=O)c1ccccc1NC(=O)CSc1nc2cc3c(cc2cc1C#N)OCCO3 ZINC000001355024 556782114 /nfs/dbraw/zinc/78/21/14/556782114.db2.gz OSRXEYHYRMYYCZ-UHFFFAOYSA-N 0 0 435.461 3.395 40 30 IGEBRN CC[C@H](C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(N(CC)CC)cc1C ZINC000032508530 556808525 /nfs/dbraw/zinc/80/85/25/556808525.db2.gz BOTQSSAUYJPBTM-PJAOBQMKSA-N 0 0 437.631 3.489 40 30 IGEBRN CC[C@H](C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cc(Cl)c(OC)cc1OC ZINC000032505879 556808583 /nfs/dbraw/zinc/80/85/83/556808583.db2.gz OTWOTAUTCKRLCO-XZECFAHCSA-N 0 0 446.978 3.005 40 30 IGEBRN COc1ccc(OC)c([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2C[C@H](C)O)c1 ZINC000006283073 556831448 /nfs/dbraw/zinc/83/14/48/556831448.db2.gz ZNMPFLBQWQKPDA-HXPMCKFVSA-N 0 0 431.872 3.316 40 30 IGEBRN COC(=O)[C@@]1(C#N)[C@H]2C=Cc3cc(OC)ccc3N2[C@H](C(C)=O)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000008972244 556852196 /nfs/dbraw/zinc/85/21/96/556852196.db2.gz FROGISDDCMUVBR-GBAAUQCPSA-N 0 0 447.447 3.243 40 30 IGEBRN CC/N=C1/S/C(=C/c2ccc(OCC(=O)OC)c(Br)c2)C(=O)N1CC ZINC000408928870 556893363 /nfs/dbraw/zinc/89/33/63/556893363.db2.gz FOCOBAJBJNMWTE-DJGRXSLVSA-N 0 0 427.320 3.313 40 30 IGEBRN CCOc1c(I)cc(/C=C2\S/C(=N/C)N(C)C2=O)cc1OC ZINC000408930302 556894324 /nfs/dbraw/zinc/89/43/24/556894324.db2.gz VBYGSZHAZPJSQB-AKIMYXQNSA-N 0 0 432.283 3.230 40 30 IGEBRN Cc1cc(/C=N\NC(=S)Nc2ccccc2)c(C)n1-c1ccc(S(N)(=O)=O)cc1 ZINC000408966386 556900767 /nfs/dbraw/zinc/90/07/67/556900767.db2.gz MLYZRAAYWWQXTL-XKZIYDEJSA-N 0 0 427.555 3.062 40 30 IGEBRN CN1CCN(c2ccc([N+](=O)[O-])cc2/C=N\NC(F)(F)C(F)(F)C(F)(F)F)CC1 ZINC000409034732 556928188 /nfs/dbraw/zinc/92/81/88/556928188.db2.gz NXZNTSKXSJZBSW-AQHIEDMUSA-N 0 0 431.312 3.061 40 30 IGEBRN CCOC(=O)COc1c(Cl)cc(/C=N/NCc2ccc(OC)c(OC)c2)cc1OC ZINC000020196436 556997129 /nfs/dbraw/zinc/99/71/29/556997129.db2.gz RIEARVQVPGHGEI-WYMPLXKRSA-N 0 0 436.892 3.431 40 30 IGEBRN COC(=O)[C@H](C)Oc1ccccc1C=Nn1c(C)nc2ccc(Br)cc2c1=O ZINC000409286379 557045785 /nfs/dbraw/zinc/04/57/85/557045785.db2.gz YLZOHVGSIDLNJH-LBPRGKRZSA-N 0 0 444.285 3.290 40 30 IGEBRN Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N2CCOCC2)cc1 ZINC000409296235 557053191 /nfs/dbraw/zinc/05/31/91/557053191.db2.gz HNJDDEGMSHYRSR-UHFFFAOYSA-N 0 0 427.302 3.186 40 30 IGEBRN CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(=O)OC)cc1 ZINC000409308202 557056265 /nfs/dbraw/zinc/05/62/65/557056265.db2.gz WQNWMFWPDNQTTO-UHFFFAOYSA-N 0 0 444.285 3.155 40 30 IGEBRN COc1ccc(-n2c(C)cc(C=Nn3c(=O)[nH]c4ccccc4c3=O)c2C)c([N+](=O)[O-])c1 ZINC000409344668 557071927 /nfs/dbraw/zinc/07/19/27/557071927.db2.gz HZIQVIPRYHEUQU-UHFFFAOYSA-N 0 0 433.424 3.309 40 30 IGEBRN C=CCOc1c(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc(Br)cc1[N+](=O)[O-] ZINC000409355975 557077815 /nfs/dbraw/zinc/07/78/15/557077815.db2.gz FTUSOJRZTJESRS-UHFFFAOYSA-N 0 0 445.229 3.220 40 30 IGEBRN CCOc1cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)ccc1Oc1ccc([N+](=O)[O-])cn1 ZINC000409352960 557079931 /nfs/dbraw/zinc/07/99/31/557079931.db2.gz XSUPGZGMXDXHIV-UHFFFAOYSA-N 0 0 447.407 3.479 40 30 IGEBRN CCOc1cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc(Br)c1OCC#N ZINC000409361573 557082572 /nfs/dbraw/zinc/08/25/72/557082572.db2.gz TWUZOVQETBPIEG-UHFFFAOYSA-N 0 0 443.257 3.048 40 30 IGEBRN COc1cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)ccc1OCc1ccccc1C#N ZINC000409356351 557084257 /nfs/dbraw/zinc/08/42/57/557084257.db2.gz MQDGXWHVTVAWBC-UHFFFAOYSA-N 0 0 426.432 3.444 40 30 IGEBRN O=C(COc1cccc(C=Nn2c(=O)[nH]c3ccccc3c2=O)c1)Nc1ccc(F)cc1 ZINC000409356491 557084282 /nfs/dbraw/zinc/08/42/82/557084282.db2.gz GZTOQTBCFYXNQB-UHFFFAOYSA-N 0 0 432.411 3.141 40 30 IGEBRN COc1cc([N+](=O)[O-])ccc1-n1c(C)cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)c1C ZINC000409360849 557086803 /nfs/dbraw/zinc/08/68/03/557086803.db2.gz QGPJOOMFUZZWHD-UHFFFAOYSA-N 0 0 433.424 3.309 40 30 IGEBRN C=C1[C@@]23C(=O)O[C@H](C)[C@]2(O)C(=O)O[C@]1(C)C[C@@H]1[C@]2(C)C=CC(=O)C(C)(C)[C@@H]2CC[C@@]13C ZINC000604374032 557120589 /nfs/dbraw/zinc/12/05/89/557120589.db2.gz UMFFFZYNWRZWJU-DSHTWVQDSA-N 0 0 428.525 3.129 40 30 biogenic,in-vitro IGEBRN C=CCNC(=O)c1ccccc1NC(=O)[C@H]1CC(=O)N(c2ccc(Br)cc2)C1 ZINC000103715800 557138746 /nfs/dbraw/zinc/13/87/46/557138746.db2.gz JSZKWYHMLPEIIR-AWEZNQCLSA-N 0 0 442.313 3.357 40 30 IGEBRN C=CCc1cc(/C=C2\SC(=O)N(CC(=O)N3CCCCC3)C2=O)cc(OC)c1OC ZINC000106755786 557160797 /nfs/dbraw/zinc/16/07/97/557160797.db2.gz GSJKNYPUVIOEQI-AQTBWJFISA-N 0 0 430.526 3.481 40 30 IGEBRN C=CCn1nnnc1NCc1cc(Br)c(OCc2cccnc2)c(OC)c1 ZINC000022111499 557179443 /nfs/dbraw/zinc/17/94/43/557179443.db2.gz OPYAEOOXTPTPLA-UHFFFAOYSA-N 0 0 431.294 3.216 40 30 IGEBRN Cc1ccc(CN2/C(=N\C(=O)CCc3ccccc3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000101301920 557286269 /nfs/dbraw/zinc/28/62/69/557286269.db2.gz NNTWBQMKOSSZPN-SFEJASTKSA-N 0 0 428.579 3.225 40 30 IGEBRN Cc1ccc(CN2C(=NC(=O)Cc3ccc(Cl)cc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000101301850 557286368 /nfs/dbraw/zinc/28/63/68/557286368.db2.gz AXOZANKPYIDMKI-YMYHBSLRSA-N 0 0 448.997 3.488 40 30 IGEBRN COc1ccccc1CC(=O)N=C1S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(C)c1C ZINC000101310765 557288699 /nfs/dbraw/zinc/28/86/99/557288699.db2.gz FLPUMEQEFLDUNF-NSUIDEHESA-N 0 0 444.578 3.156 40 30 IGEBRN C[C@@]12CC[C@@H]3c4ccc(OS(C)(=O)=O)cc4CC[C@@H]3[C@@H]1CC[C@@H]2OS(C)(=O)=O ZINC000104325095 557325193 /nfs/dbraw/zinc/32/51/93/557325193.db2.gz UCSAVZDSDBVTDJ-JAZQRGJZSA-N 0 0 428.572 3.226 40 30 IGEBRN C[C@]12CC[C@@H]3c4ccc(OS(C)(=O)=O)cc4CC[C@@H]3[C@@H]1CC[C@@H]2OS(C)(=O)=O ZINC000104325100 557325229 /nfs/dbraw/zinc/32/52/29/557325229.db2.gz UCSAVZDSDBVTDJ-DEPCRRQNSA-N 0 0 428.572 3.226 40 30 IGEBRN N#CCc1ccc(NC(=O)COc2ccc(S(=O)(=O)NCCc3ccccc3)cc2)cc1 ZINC000222636186 557366477 /nfs/dbraw/zinc/36/64/77/557366477.db2.gz YDZHTJAIBKXBIA-UHFFFAOYSA-N 0 0 449.532 3.291 40 30 IGEBRN COc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2C[C@H](C)O)cc1OC ZINC000018101259 557496326 /nfs/dbraw/zinc/49/63/26/557496326.db2.gz LGGSEHVURWPJQZ-HXPMCKFVSA-N 0 0 431.872 3.316 40 30 IGEBRN COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(CC#N)cc3)CC2)cc1Cl ZINC000226046901 557802519 /nfs/dbraw/zinc/80/25/19/557802519.db2.gz BLAXPASGEYLPBZ-UHFFFAOYSA-N 0 0 447.944 3.454 40 30 IGEBRN COc1ccc(CN=Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)cc1[N+](=O)[O-] ZINC000033921387 557810214 /nfs/dbraw/zinc/81/02/14/557810214.db2.gz NKZLYJFVDXSTAY-JCMHNJIXSA-N 0 0 440.508 3.215 40 30 IGEBRN CC(=O)OC[C@]12[C@H](OC(C)=O)C[C@H](C)[C@](C)([C@H]3C[C@H]4C=CO[C@H]4O3)[C@H]1CCC[C@]21CO1 ZINC000253504032 560037891 /nfs/dbraw/zinc/03/78/91/560037891.db2.gz CNIWQELMLPUFOS-MLRDTKFVSA-N 0 0 434.529 3.358 40 30 biogenic,in-vitro IGEBRN CCOC(=O)c1n[nH]cc1CN1CCCC[C@@H]1c1cc(Nc2ccc(C#N)nc2)nc(C)n1 ZINC000585293341 568633175 /nfs/dbraw/zinc/63/31/75/568633175.db2.gz FFDQZTNKMVGGLA-HXUWFJFHSA-N 0 0 446.515 3.422 40 30 IGEBRN CC[C@H](OC(=O)[C@H](CCSC)NC(C)=O)C(=O)Nc1sc2c(c1C#N)CCCC2 ZINC000015188049 568732189 /nfs/dbraw/zinc/73/21/89/568732189.db2.gz OWZFTXPIJNSVIY-HOTGVXAUSA-N 0 0 437.587 3.017 40 30 IGEBRN 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ZINC000306134678 569286541 /nfs/dbraw/zinc/28/65/41/569286541.db2.gz NVFDRUFVUSJUJU-IFMALSPDSA-N 0 0 428.920 3.174 40 30 IGEBRN N#Cc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3N3CCOCC3)C2=O)cc1 ZINC000409211754 569287332 /nfs/dbraw/zinc/28/73/32/569287332.db2.gz MXTKPGRBSXWBIT-DEDYPNTBSA-N 0 0 448.504 3.070 40 30 IGEBRN N#Cc1ccc(-c2ccc(/C=C3/NC(=O)N(CC(=O)Nc4ccccc4F)C3=O)o2)cc1 ZINC000409202777 569287382 /nfs/dbraw/zinc/28/73/82/569287382.db2.gz SCPZJIDBASKSDU-YBFXNURJSA-N 0 0 430.395 3.489 40 30 IGEBRN C[C@H](CO)Nc1nc(Nc2cccc(F)c2C#N)cc(-c2cccc(OC(F)(F)F)c2)n1 ZINC000328969534 569321470 /nfs/dbraw/zinc/32/14/70/569321470.db2.gz DFDOOQNXMVSFOK-GFCCVEGCSA-N 0 0 447.392 3.433 40 30 IGEBRN Cc1sc(NC(=S)NC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)c(C#N)c1C ZINC000019643560 569324997 /nfs/dbraw/zinc/32/49/97/569324997.db2.gz KZBIYKICISAYKY-UHFFFAOYSA-N 0 0 445.526 3.108 40 30 IGEBRN N#Cc1cccc(C(=O)Nc2ccc([C@H]3OCC(=O)N(Cc4ccccc4)[C@@H]3CO)cc2)c1 ZINC000072321119 291360930 /nfs/dbraw/zinc/36/09/30/291360930.db2.gz LLOCUTRUUMYZSP-ILBGXUMGSA-N 0 0 441.487 3.272 40 30 biogenic,in-vitro IGEBRN CC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc4cc(C)c(C)cc4cc3C#N)CC2)c1 ZINC000035289478 518459961 /nfs/dbraw/zinc/45/99/61/518459961.db2.gz MLCADYUURVPVGY-UHFFFAOYSA-N 0 0 448.548 3.437 40 30 IGEBRN CC(C)=CC[C@@H](OC(=O)CC(C)(C)OC(C)=O)C1=CC(=O)c2c(O)ccc(O)c2C1=O ZINC000013328103 519443724 /nfs/dbraw/zinc/44/37/24/519443724.db2.gz BQSAGDWOHVQNFB-GOSISDBHSA-N 0 0 430.453 3.403 40 30 biogenic,in-vitro IGEBRN CC(=O)O[C@@H]1C[C@](O)(C(C)C)[C@H]2[C@H](OC(=O)c3ccc(O)cc3)C=C(C)C(=O)C[C@@]12C ZINC000035271693 519757326 /nfs/dbraw/zinc/75/73/26/519757326.db2.gz SSFXFPCIUUFGJD-LBQHQWNISA-N 0 0 430.497 3.182 40 30 biogenic,in-vitro IGEBRN CC(C)c1ccccc1N1/C(=N\C(=O)COc2ccccc2)S[C@@H]2CS(=O)(=O)C[C@H]21 ZINC000101316600 519844233 /nfs/dbraw/zinc/84/42/33/519844233.db2.gz PHAVHLGHBJWGIA-LPDJZZSPSA-N 0 0 444.578 3.490 40 30 IGEBRN CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@@H](C)C2)[C@H]1c1ccccc1OC ZINC000013567973 520504658 /nfs/dbraw/zinc/50/46/58/520504658.db2.gz RECVHPFRCDXWTQ-VIZZQPHQSA-N 0 0 427.497 3.261 40 30 IGEBRN CCOC(=O)[C@@H]1Cc2c(ccc(OC)c2OC)/C(=N/OS(=O)(=O)c2ccc(C)cc2)C1 ZINC000005372509 521142380 /nfs/dbraw/zinc/14/23/80/521142380.db2.gz DJULLQZLGGXHEN-DPFXTCQJSA-N 0 0 447.509 3.247 40 30 IGEBRN CCC(CC)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Br)c1 ZINC000032634580 521479547 /nfs/dbraw/zinc/47/95/47/521479547.db2.gz KLYKMQVDGZPXOT-DXNFXHBHSA-N 0 0 445.404 3.487 40 30 IGEBRN CC[C@@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(N(CC)CC)cc1C ZINC000054333067 521900061 /nfs/dbraw/zinc/90/00/61/521900061.db2.gz BOTQSSAUYJPBTM-RAFOPPPQSA-N 0 0 437.631 3.489 40 30 IGEBRN 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(O)cc1 ZINC000020562084 522235779 /nfs/dbraw/zinc/23/57/79/522235779.db2.gz VIYHJHRYFQEKBG-KIOZCILKSA-N 0 0 427.497 3.347 40 30 IGEBRN 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IGEBRN Cc1ccc(S(=O)(=O)OC[C@@H]2C[C@@](c3ccc(F)cc3F)(n3cncn3)O[C@@H]2C)cc1 ZINC000095496339 525623887 /nfs/dbraw/zinc/62/38/87/525623887.db2.gz BGZGWBAVDVQVIE-VWKPWSFCSA-N 0 0 449.479 3.396 40 30 IGEBRN CCOc1ccc(NC(=O)[C@H]2CC(=O)N/C(=N/N=C(\C)c3ccc(OC)cc3)S2)cc1 ZINC000009059179 555508144 /nfs/dbraw/zinc/50/81/44/555508144.db2.gz MSAPOKMVDDAYDA-RUDKWAFVSA-N 0 0 440.525 3.434 40 30 IGEBRN O=S(=O)(OCCCOS(=O)(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1 ZINC000001665735 555708526 /nfs/dbraw/zinc/70/85/26/555708526.db2.gz FPDJNEAGZNSNFN-UHFFFAOYSA-N 0 0 425.311 3.494 40 30 IGEBRN C=CCc1cc(/C=C2/NC(=O)N(CC(=O)OC)C2=O)cc(OC)c1OCc1ccccc1 ZINC000408548030 555802817 /nfs/dbraw/zinc/80/28/17/555802817.db2.gz CCRGWJOXZRGQNL-XDHOZWIPSA-N 0 0 436.464 3.068 40 30 IGEBRN Cc1ccc(CC(=O)N=C2S[C@H]3CS(=O)(=O)C[C@@H]3N2Cc2ccc(C)cc2)cc1 ZINC000032503278 556538250 /nfs/dbraw/zinc/53/82/50/556538250.db2.gz CVPOHYMHPPLYRI-SFEJASTKSA-N 0 0 428.579 3.143 40 30 IGEBRN CC(C)(C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1F ZINC000032506470 556539303 /nfs/dbraw/zinc/53/93/03/556539303.db2.gz AOWDKYVYDJVQCT-FXSDRVPOSA-N 0 0 449.367 3.236 40 30 IGEBRN Cc1cccc(CC(=O)N=C2S[C@H]3CS(=O)(=O)C[C@H]3N2c2ccc(C)c(C)c2)c1 ZINC000032508296 556540074 /nfs/dbraw/zinc/54/00/74/556540074.db2.gz POPDJEMRZWDLME-SBONIWPVSA-N 0 0 428.579 3.456 40 30 IGEBRN CCCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Br)c1 ZINC000032634543 556543274 /nfs/dbraw/zinc/54/32/74/556543274.db2.gz ISSPUGAKZFMAQC-KRGDBVFUSA-N 0 0 431.377 3.241 40 30 IGEBRN CCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1c(C)cc(Br)cc1C ZINC000016740983 556634620 /nfs/dbraw/zinc/63/46/20/556634620.db2.gz SQCAAKKINWLAIW-VLCBPTRESA-N 0 0 431.377 3.077 40 30 IGEBRN CC(C)CC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1 ZINC000016741132 556634925 /nfs/dbraw/zinc/63/49/25/556634925.db2.gz AKUGODNKBWLXNK-OFXSGMSSSA-N 0 0 431.377 3.097 40 30 IGEBRN C=CCOc1ccc(N(CC(=O)OCC)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1 ZINC000224816984 556654412 /nfs/dbraw/zinc/65/44/12/556654412.db2.gz KVUQCYKMHHVXHI-UHFFFAOYSA-N 0 0 435.498 3.027 40 30 IGEBRN CCOC(=O)c1ccc(NC(=O)C(=O)NCc2ccc(/C=N/c3ccccc3OC)o2)cc1 ZINC000408768142 556846943 /nfs/dbraw/zinc/84/69/43/556846943.db2.gz TZTGOVORQIPYPO-AFUMVMLFSA-N 0 0 449.463 3.470 40 30 IGEBRN C#CCOc1c(Br)cc(/C=N/NS(=O)(=O)c2ccc(C)cc2)cc1OC ZINC000408812193 556862671 /nfs/dbraw/zinc/86/26/71/556862671.db2.gz CNMLJRUYBWOEKD-UDWIEESQSA-N 0 0 437.315 3.091 40 30 IGEBRN CCN1C(=O)/C(=C\c2ccc(OCC(N)=O)c(OC)c2)S/C1=N\c1ccc(C)cc1 ZINC000408910835 556887960 /nfs/dbraw/zinc/88/79/60/556887960.db2.gz LRDUCXFKXJUEKR-RVFNTIOESA-N 0 0 425.510 3.492 40 30 IGEBRN CC/N=C1/S/C(=C/c2cc(Br)ccc2OCC(=O)OC)C(=O)N1CC ZINC000408930995 556894539 /nfs/dbraw/zinc/89/45/39/556894539.db2.gz FWQKLUKBBMCFDE-DJGRXSLVSA-N 0 0 427.320 3.313 40 30 IGEBRN CCCC(=O)NC1=C(C(=O)OCC)C(=O)/C(=C/c2cc(OC)c(OC)cc2OC)S1 ZINC000409089751 556951397 /nfs/dbraw/zinc/95/13/97/556951397.db2.gz JWIYYXSWJRIGPN-YBEGLDIGSA-N 0 0 435.498 3.060 40 30 IGEBRN C#CCN1C(=O)S/C(=C\c2cn(CC(=O)OC)c3ccc(Br)cc23)C1=O ZINC000409135276 556969078 /nfs/dbraw/zinc/96/90/78/556969078.db2.gz UDOWJFVUNKPCRK-CHHVJCJISA-N 0 0 433.283 3.246 40 30 IGEBRN NC(=O)COc1ccc(C=Nn2c(=O)c3ccccc3nc2C2CCCCC2)cc1[N+](=O)[O-] ZINC000409286189 557044661 /nfs/dbraw/zinc/04/46/61/557044661.db2.gz ZDVYLTINEFEMHV-UHFFFAOYSA-N 0 0 449.467 3.099 40 30 IGEBRN CC(=O)Oc1c(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cccc1[N+](=O)[O-] ZINC000409283705 557048595 /nfs/dbraw/zinc/04/85/95/557048595.db2.gz SOQNWDJMHROBSC-UHFFFAOYSA-N 0 0 445.229 3.183 40 30 IGEBRN CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(N)=O)cc1 ZINC000409306505 557058830 /nfs/dbraw/zinc/05/88/30/557058830.db2.gz QMLNAMZBMDZAJV-UHFFFAOYSA-N 0 0 443.301 3.029 40 30 IGEBRN C#CCOc1c(Br)cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc1OCC ZINC000409351874 557079322 /nfs/dbraw/zinc/07/93/22/557079322.db2.gz BKHWOJRLMUOPMH-UHFFFAOYSA-N 0 0 442.269 3.158 40 30 IGEBRN COc1ccc(C(=O)NN2C(=O)/C(=C/c3ccc(OCC#N)cc3)SC2=S)cc1 ZINC000409351802 557079367 /nfs/dbraw/zinc/07/93/67/557079367.db2.gz ZGRHVIABFFVTBT-ATVHPVEESA-N 0 0 425.491 3.144 40 30 IGEBRN N#CCOc1c(Br)cc(Cl)cc1C=Nn1c(=O)[nH]c2ccccc2c1=O ZINC000409355242 557081369 /nfs/dbraw/zinc/08/13/69/557081369.db2.gz CCIPVBWBSHDEJH-UHFFFAOYSA-N 0 0 433.649 3.303 40 30 IGEBRN COC(=O)[C@H](C)Oc1c(Cl)cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc1Cl ZINC000409355178 557081426 /nfs/dbraw/zinc/08/14/26/557081426.db2.gz CBIOAZOWULBVJP-JTQLQIEISA-N 0 0 436.251 3.231 40 30 IGEBRN Cc1ccccc1NC(=O)COc1cccc(C=Nn2c(=O)[nH]c3ccccc3c2=O)c1 ZINC000409364297 557083587 /nfs/dbraw/zinc/08/35/87/557083587.db2.gz XAKCSLGGZQANRC-UHFFFAOYSA-N 0 0 428.448 3.310 40 30 IGEBRN CCOC(=O)C1C=CC(=NC(=O)CN(c2cccc(C(F)(F)F)c2)S(C)(=O)=O)C=C1 ZINC000409415943 557110654 /nfs/dbraw/zinc/11/06/54/557110654.db2.gz HUQQKTNVWWHDNA-UHFFFAOYSA-N 0 0 444.431 3.371 40 30 IGEBRN C=C1[C@@]23C(=O)O[C@H](C)[C@@]2(O)C(=O)O[C@]1(C)C[C@@H]1[C@]2(C)C=CC(=O)C(C)(C)[C@@H]2CC[C@@]13C ZINC000604374035 557121608 /nfs/dbraw/zinc/12/16/08/557121608.db2.gz UMFFFZYNWRZWJU-YTWKOSPOSA-N 0 0 428.525 3.129 40 30 biogenic,in-vitro IGEBRN Cc1ccccc1Cn1c(NN=Cc2c(F)cccc2Cl)nc2c1c(=O)[nH]c(=O)n2C ZINC000096306648 557196046 /nfs/dbraw/zinc/19/60/46/557196046.db2.gz OHVPJGMFDBHBSS-YSURURNPSA-N 0 0 440.866 3.019 40 30 IGEBRN CCN1C(=O)/C(=C/c2ccc(OC)c(OC)c2)S/C1=N/S(=O)(=O)c1cccs1 ZINC000100974471 557280492 /nfs/dbraw/zinc/28/04/92/557280492.db2.gz MFYXHIJVIWYHLM-QYYFVPBESA-N 0 0 438.552 3.446 40 30 IGEBRN O=C(COc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1 ZINC000101300919 557286031 /nfs/dbraw/zinc/28/60/31/557286031.db2.gz AFXGFICXEYNRNO-OOADYSHXSA-N 0 0 436.942 3.020 40 30 IGEBRN O=C(COc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1Cl ZINC000101299133 557286088 /nfs/dbraw/zinc/28/60/88/557286088.db2.gz BMTQJQDHCZXORC-OOADYSHXSA-N 0 0 436.942 3.020 40 30 IGEBRN COc1ccc(CC(=O)N=C2S[C@@H]3CS(=O)(=O)C[C@H]3N2c2cccc(C)c2C)cc1 ZINC000101310610 557288398 /nfs/dbraw/zinc/28/83/98/557288398.db2.gz XQDZBBVZTVEXIK-LPDJZZSPSA-N 0 0 444.578 3.156 40 30 IGEBRN CCN(CC)c1ccc(N2/C(=N\C(=O)CC(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)c(C)c1 ZINC000101319272 557291411 /nfs/dbraw/zinc/29/14/11/557291411.db2.gz PIMMZWOWBNYGJD-QZDOXPCSSA-N 0 0 437.631 3.489 40 30 IGEBRN CCN(CC)S(=O)(=O)c1ccc(OCC(=O)Nc2ccc(C3(C#N)CC3)cc2)cc1 ZINC000222747728 557382503 /nfs/dbraw/zinc/38/25/03/557382503.db2.gz FGUJIMDHMRMWEX-UHFFFAOYSA-N 0 0 427.526 3.290 40 30 IGEBRN C[C@]12CC[C@H]3[C@@H](CC[C@H]4C/C(=N\NC(N)=S)CC[C@@]43C)[C@@H]1CC/C2=N/NC(N)=S ZINC000118918581 557493388 /nfs/dbraw/zinc/49/33/88/557493388.db2.gz MEXIFKWHLHNKJI-GIKFPEGQSA-N 0 0 434.679 3.408 40 30 IGEBRN COC(=O)[C@H]1C[C@@H]2O[C@@]23[C@@H]2CC[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]2C[C@H](OC(C)=O)[C@]13C ZINC000119178510 557496013 /nfs/dbraw/zinc/49/60/13/557496013.db2.gz NXTSPHOCELLCKP-ISPAVVHJSA-N 0 0 448.556 3.423 40 30 IGEBRN C=CCN1CCN([C@H](c2nnnn2C2CCCCC2)c2ccc(OC)c(OC)c2)CC1 ZINC000019559971 557500535 /nfs/dbraw/zinc/50/05/35/557500535.db2.gz OIWLWGYNNZJSNK-QFIPXVFZSA-N 0 0 426.565 3.089 40 30 IGEBRN COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@H]2c1cccc(O)c1 ZINC000004767391 557544554 /nfs/dbraw/zinc/54/45/54/557544554.db2.gz DXBGEEHCVDWSJQ-DRWCTHJISA-N 0 0 439.508 3.491 40 30 IGEBRN CCOc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccc(C3(C#N)CC3)cc2)cc1C ZINC000226060447 557803351 /nfs/dbraw/zinc/80/33/51/557803351.db2.gz FYQQIFPFNPFORE-UHFFFAOYSA-N 0 0 427.526 3.208 40 30 IGEBRN COc1cc(CN=Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)cc(OC)c1 ZINC000033395373 557807805 /nfs/dbraw/zinc/80/78/05/557807805.db2.gz HMFLQJUIELIUDJ-KQWNVCNZSA-N 0 0 425.537 3.315 40 30 IGEBRN CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@H](C)C2)[C@@H]1c1ccc(N(C)C)cc1 ZINC000034092380 557811063 /nfs/dbraw/zinc/81/10/63/557811063.db2.gz GVKBWSBLZJJGMG-YFZFPPMRSA-N 0 0 440.540 3.319 40 30 IGEBRN O=C1c2ccccc2C(=O)N1/N=C/c1cc(Br)c(I)o1 ZINC000059105175 557814529 /nfs/dbraw/zinc/81/45/29/557814529.db2.gz ZLJGGULWKRSAPE-OMCISZLKSA-N 0 0 445.010 3.277 40 30 IGEBRN C=CCOc1cc(Br)c(C=C2C(=O)N(C)C(=S)N(C)C2=O)cc1OCC ZINC000059139842 557817130 /nfs/dbraw/zinc/81/71/30/557817130.db2.gz NSUBIQNZIQVMLD-UHFFFAOYSA-N 0 0 439.331 3.011 40 30 IGEBRN Cc1ccc(S(=O)(=O)N/N=C/c2ccc(OC(=O)c3cccc([N+](=O)[O-])c3)cc2)cc1 ZINC000059397879 557822582 /nfs/dbraw/zinc/82/25/82/557822582.db2.gz GRXYYBIRTRDEJU-HYARGMPZSA-N 0 0 439.449 3.435 40 30 IGEBRN CCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3cccc(C#N)c3)C2)cc1C ZINC000222589688 568652662 /nfs/dbraw/zinc/65/26/62/568652662.db2.gz XTJCGHLAXZQYQM-GOSISDBHSA-N 0 0 427.526 3.305 40 30 IGEBRN Cc1cc(S(=O)(=O)NC2CCCCC2)ccc1OCC(=O)Nc1cccc(C#N)c1 ZINC000222766494 568660156 /nfs/dbraw/zinc/66/01/56/568660156.db2.gz STIUBPIMBBLLGP-UHFFFAOYSA-N 0 0 427.526 3.495 40 30 IGEBRN N#Cc1cccc(NC(=O)COc2ccc(S(=O)(=O)N3CCCCC3)cc2Cl)c1 ZINC000222824797 568663241 /nfs/dbraw/zinc/66/32/41/568663241.db2.gz ANLXNIZECABOOF-UHFFFAOYSA-N 0 0 433.917 3.404 40 30 IGEBRN CCOC(=O)[C@@]1(C#N)[C@H](c2ccc(Br)cc2)[C@@H]1S(=O)(=O)c1ccccc1 ZINC000218212030 568740578 /nfs/dbraw/zinc/74/05/78/568740578.db2.gz BDXKGNWLCWZTAO-AOIWGVFYSA-N 0 0 434.311 3.462 40 30 IGEBRN C=CCN1CCN(C(=O)c2ccccn2)C[C@@H](Cc2ccccc2-c2cccnc2)C1=O ZINC000019015637 568852999 /nfs/dbraw/zinc/85/29/99/568852999.db2.gz WRDXGNDIIIEETC-JOCHJYFZSA-N 0 0 426.520 3.473 40 30 IGEBRN C=CCN1CCN(C(=O)Cc2cccnc2)C[C@H](Cc2cccc(-c3cccnc3)c2)C1=O ZINC000019015475 568853519 /nfs/dbraw/zinc/85/35/19/568853519.db2.gz UFNOIZXDIKLOFR-VWLOTQADSA-N 0 0 440.547 3.402 40 30 IGEBRN C=CCN1CCN(C(=O)c2ccccn2)C[C@H](Cc2ccc(-c3cccnc3)cc2)C1=O ZINC000019015281 568853554 /nfs/dbraw/zinc/85/35/54/568853554.db2.gz LIGSUAXGOOOPDP-QHCPKHFHSA-N 0 0 426.520 3.473 40 30 IGEBRN C=CCOc1cccc(NC(=O)CN(c2ccccc2Br)S(C)(=O)=O)c1 ZINC000218273922 568883778 /nfs/dbraw/zinc/88/37/78/568883778.db2.gz OMBBXVXRLMKUIL-UHFFFAOYSA-N 0 0 439.331 3.419 40 30 IGEBRN C=CCN(c1ccc(C(=O)N(CC)Cc2nc(-c3cccs3)no2)cc1)S(C)(=O)=O ZINC000218394451 568883946 /nfs/dbraw/zinc/88/39/46/568883946.db2.gz DPUWISANIUZVCV-UHFFFAOYSA-N 0 0 446.554 3.412 40 30 IGEBRN C=CCNC(=O)c1ccccc1NC(=O)c1cccc(S(=O)(=O)N2CCC(C)CC2)c1 ZINC000219998007 568884792 /nfs/dbraw/zinc/88/47/92/568884792.db2.gz IHAHWTVUUWWJID-UHFFFAOYSA-N 0 0 441.553 3.275 40 30 IGEBRN C=CCN1CCN(C(=O)Cn2nc(C)nc2C)[C@@H](Cc2ccc(-c3cccs3)cc2)C1=O ZINC000257203112 568921883 /nfs/dbraw/zinc/92/18/83/568921883.db2.gz AOSWXGKOSRRMNM-NRFANRHFSA-N 0 0 449.580 3.092 40 30 IGEBRN C=CCN1CCN(C(=O)[C@@H](C)Cn2cccn2)[C@@H](Cc2ccc(-c3ccncc3)cc2)C1=O ZINC000257201684 568921904 /nfs/dbraw/zinc/92/19/04/568921904.db2.gz AIOKILOKCHHGNY-RDPSFJRHSA-N 0 0 443.551 3.049 40 30 IGEBRN O=C(Oc1ccc(/C=N/NS(=O)(=O)c2ccccc2)cc1)c1cccc([N+](=O)[O-])c1 ZINC000003575018 569218448 /nfs/dbraw/zinc/21/84/48/569218448.db2.gz YXOTWCOWJVDLTK-KGENOOAVSA-N 0 0 425.422 3.126 40 30 IGEBRN C=CCNC(=O)c1ccccc1NC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1Cl ZINC000029762898 569243413 /nfs/dbraw/zinc/24/34/13/569243413.db2.gz HDVOTJGEFUBRTF-UHFFFAOYSA-N 0 0 447.944 3.293 40 30 IGEBRN COC(=O)COc1ccc(/C=C2/SC(=O)N(Cc3ccccc3C#N)C2=O)cc1OC ZINC000409175479 569287109 /nfs/dbraw/zinc/28/71/09/569287109.db2.gz ZNRBEMWAGNDIRO-VXLYETTFSA-N 0 0 438.461 3.355 40 30 IGEBRN N#Cc1nn(-c2ccc(Br)cc2)nc1N1CCN(c2ccccc2F)CC1 ZINC000256045724 569300960 /nfs/dbraw/zinc/30/09/60/569300960.db2.gz ARXRUGJZONTPLM-UHFFFAOYSA-N 0 0 427.281 3.367 40 30 IGEBRN N#Cc1cccc(-c2ccc(=O)n3c2[C@@H]2C[C@H](C3)CN(S(=O)(=O)c3ccccc3)C2)c1 ZINC000008295042 291360851 /nfs/dbraw/zinc/36/08/51/291360851.db2.gz SQNOWCZYSSHZEL-AZUAARDMSA-N 0 0 431.517 3.195 40 30 biogenic,in-vitro IGEBRN C=CCN(c1cc(OC)c(OC)cc1C(=O)OC)S(=O)(=O)c1ccc(OC)c(F)c1 ZINC000225118830 518805792 /nfs/dbraw/zinc/80/57/92/518805792.db2.gz IWKNIKAJDDYPIX-UHFFFAOYSA-N 0 0 439.461 3.019 40 30 IGEBRN C=CCSc1nnc(NC(=O)[C@@H](CC)N(c2ccccc2F)S(C)(=O)=O)s1 ZINC000223680278 519088280 /nfs/dbraw/zinc/08/82/80/519088280.db2.gz WVAPYGWPUWVENP-GFCCVEGCSA-N 0 0 430.552 3.139 40 30 IGEBRN CC(=O)O[C@@H]1C[C@](O)(C(C)C)[C@@H]2[C@@H](OC(=O)c3ccc(O)cc3)C=C(C)C(=O)C[C@@]12C ZINC000035271684 519757302 /nfs/dbraw/zinc/75/73/02/519757302.db2.gz SSFXFPCIUUFGJD-PKSYHSAXSA-N 0 0 430.497 3.182 40 30 biogenic,in-vitro IGEBRN CC(C)n1c(N=NCc2ccc(OCc3ccccc3)cc2)nc2c1c(=O)[nH]c(=O)n2C ZINC000059365045 519921726 /nfs/dbraw/zinc/92/17/26/519921726.db2.gz JSGSJXRSVRAUTP-CFRMEGHHSA-N 0 0 432.484 3.029 40 30 IGEBRN CCOC(=O)[C@H]1C(=O)C2=C(C[C@H]1c1ccccc1)NC(=O)C[C@H]2c1cccc(OC)c1OC ZINC000012413010 521276907 /nfs/dbraw/zinc/27/69/07/521276907.db2.gz MWLRCCCTLRNUCD-IUKKYPGJSA-N 0 0 449.503 3.497 40 30 IGEBRN COc1cc(OC)c(N2/C(=N\C(=O)C(C)(C)C)S[C@H]3CS(=O)(=O)C[C@H]32)cc1Cl ZINC000101310079 522796739 /nfs/dbraw/zinc/79/67/39/522796739.db2.gz PWLTVUOCYDOUHY-NCRQFPCZSA-N 0 0 446.978 3.005 40 30 IGEBRN COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC(C)C)[C@H]2c1ccccc1OC ZINC000000816251 523942136 /nfs/dbraw/zinc/94/21/36/523942136.db2.gz COWAPAUNJGZORY-CYFNAFFESA-N 0 0 427.497 3.260 40 30 IGEBRN COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC(C)C)[C@H]2c1cccc(OC)c1 ZINC000004766455 523943140 /nfs/dbraw/zinc/94/31/40/523943140.db2.gz IMORRHUVPGWUQI-CFSSXQINSA-N 0 0 427.497 3.260 40 30 IGEBRN 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(O)cc1 ZINC000020562087 524007681 /nfs/dbraw/zinc/00/76/81/524007681.db2.gz VIYHJHRYFQEKBG-OCCRYCDCSA-N 0 0 427.497 3.347 40 30 IGEBRN Cc1ccc(CC(=O)N=C2S[C@H]3CS(=O)(=O)C[C@H]3N2CCc2ccc(F)cc2)cc1 ZINC000032501590 524242746 /nfs/dbraw/zinc/24/27/46/524242746.db2.gz ICPXRAJTXHNOFG-HDLZPDMHSA-N 0 0 446.569 3.016 40 30 IGEBRN C[C@H](C(=O)N(C)CCC#N)[C@H]1CC[C@@]2(C)CC[C@H](NC(=O)c3ccncc3)[C@@H](C)[C@@H]2[C@H]1O ZINC000020467023 525934308 /nfs/dbraw/zinc/93/43/08/525934308.db2.gz GBRRLDPHSOKEMI-GFXCCVESSA-N 0 0 440.588 3.011 40 30 biogenic,in-vitro IGEBRN O=C(CCc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccc(F)cc1 ZINC000032507518 526604651 /nfs/dbraw/zinc/60/46/51/526604651.db2.gz CVKAXZCHFNPHKI-WHFQQUSYSA-N 0 0 446.569 3.098 40 30 IGEBRN O=C(Cc1ccccc1)N=C1S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(Cl)cc1 ZINC000101303969 527275073 /nfs/dbraw/zinc/27/50/73/527275073.db2.gz XSALPOSTKRJCBU-UGJKGHESSA-N 0 0 434.970 3.180 40 30 IGEBRN COc1ccc(NC(=O)[C@@H]2CC(=O)N/C(=N/N=C(\C)c3ccc(OC)cc3)S2)cc1 ZINC000009059177 555508071 /nfs/dbraw/zinc/50/80/71/555508071.db2.gz DOAIOYAIQIGIEF-VQXFCIMOSA-N 0 0 426.498 3.044 40 30 IGEBRN CCOc1ccc(NC(=O)[C@@H]2CC(=O)N/C(=N/N=C(\C)c3ccc(OC)cc3)S2)cc1 ZINC000009059178 555508150 /nfs/dbraw/zinc/50/81/50/555508150.db2.gz MSAPOKMVDDAYDA-CPUXBYDOSA-N 0 0 440.525 3.434 40 30 IGEBRN CCOC(=O)CN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccc(OC)cc1 ZINC000001438392 555697177 /nfs/dbraw/zinc/69/71/77/555697177.db2.gz CSDKVISSFVFCCE-LJQANCHMSA-N 0 0 429.856 3.490 40 30 IGEBRN CCCOc1c(Br)cc(/C=N/NC(=S)NC[C@H]2CCCO2)cc1OC ZINC000003578723 555939799 /nfs/dbraw/zinc/93/97/99/555939799.db2.gz GKMBPFDNLABRQA-RNDVCUHJSA-N 0 0 430.368 3.224 40 30 IGEBRN COc1ccccc1/C=N\N=c1\[nH][nH]/c(=N/N=C\c2ccccc2OC)c2ccccc21 ZINC000004946363 556023167 /nfs/dbraw/zinc/02/31/67/556023167.db2.gz ZLIUFQHKFVSWJN-YXHOTNNGSA-N 0 0 426.480 3.383 40 30 IGEBRN N#Cc1ccccc1NC(=O)C(=NN)[C@@H](C(=O)c1ccncc1)[C@H]1OC(=O)c2ccccc21 ZINC000005809658 556066754 /nfs/dbraw/zinc/06/67/54/556066754.db2.gz IJLCEOMLHZLXON-ZXQOVHAOSA-N 0 0 439.431 3.267 40 30 IGEBRN Clc1cccc(CN=Nc2nc(N3CCCCC3)nc(N3CCOCC3)n2)c1Cl ZINC000408727304 556157325 /nfs/dbraw/zinc/15/73/25/556157325.db2.gz POACIABGVBHOPM-LPYMAVHISA-N 0 0 436.347 3.451 40 30 IGEBRN C=CCN1C(=O)/C(=C/c2ccc(O)c(OC)c2)S/C1=N/S(=O)(=O)c1ccccc1 ZINC000008834060 556225430 /nfs/dbraw/zinc/22/54/30/556225430.db2.gz HFWRHWYJQZYGIG-RORWIDQYSA-N 0 0 430.507 3.248 40 30 IGEBRN CCOc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(CC#N)cc3)CC2)cc1 ZINC000028670086 556458493 /nfs/dbraw/zinc/45/84/93/556458493.db2.gz JKRXLNABFYYUAL-UHFFFAOYSA-N 0 0 427.526 3.191 40 30 IGEBRN Cc1cccc(CC(=O)N=C2S[C@@H]3CS(=O)(=O)C[C@H]3N2Cc2ccccc2Cl)c1 ZINC000032503746 556538760 /nfs/dbraw/zinc/53/87/60/556538760.db2.gz KCBRRIXWYJZPRB-RRQHQGNBSA-N 0 0 448.997 3.488 40 30 IGEBRN CCCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cc(Cl)c(OC)cc1OC ZINC000032505804 556539282 /nfs/dbraw/zinc/53/92/82/556539282.db2.gz RKKBSVSMJOQFIR-ZFUGZCFHSA-N 0 0 446.978 3.149 40 30 IGEBRN Cc1cccc(CC(=O)N=C2S[C@@H]3CS(=O)(=O)C[C@H]3N2c2ccc(F)cc2F)c1 ZINC000032505583 556539299 /nfs/dbraw/zinc/53/92/99/556539299.db2.gz DQGZEPUSGNVRBZ-DZNXQGIDSA-N 0 0 436.505 3.117 40 30 IGEBRN CCCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OC(F)(F)F)cc1 ZINC000032507547 556539828 /nfs/dbraw/zinc/53/98/28/556539828.db2.gz YPXBTNLZXXQSRU-NWCBFNCISA-N 0 0 436.477 3.377 40 30 IGEBRN Cc1ccc(CC(=O)N=C2S[C@@H]3CS(=O)(=O)C[C@H]3N2c2ccc(C)c(C)c2)cc1 ZINC000032508299 556540094 /nfs/dbraw/zinc/54/00/94/556540094.db2.gz ZEAJAWFYGPVCGB-LPDJZZSPSA-N 0 0 428.579 3.456 40 30 IGEBRN CCCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1F ZINC000032634974 556543192 /nfs/dbraw/zinc/54/31/92/556543192.db2.gz VGRSQCSAMLDRFT-MHXCMXBESA-N 0 0 449.367 3.380 40 30 IGEBRN CC(C)(C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Br)c1 ZINC000032634535 556543228 /nfs/dbraw/zinc/54/32/28/556543228.db2.gz HRSFXQVMWYCGEP-BHQQRDBZSA-N 0 0 431.377 3.097 40 30 IGEBRN CCC(CC)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cc(Cl)ccc1OC ZINC000032634520 556543243 /nfs/dbraw/zinc/54/32/43/556543243.db2.gz NEMMQWXSRBLPTH-VYJDPBSCSA-N 0 0 430.979 3.386 40 30 IGEBRN CC(C)CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1F ZINC000032634998 556543471 /nfs/dbraw/zinc/54/34/71/556543471.db2.gz YJVKTKYXXQYEHQ-MHXCMXBESA-N 0 0 449.367 3.236 40 30 IGEBRN CCOc1ccc(C=Nn2cnnc2NNCc2ccc(OCC)c(OC)c2)cc1OC ZINC000016692848 556627983 /nfs/dbraw/zinc/62/79/83/556627983.db2.gz UGQLPMBGSQUNGC-AFUMVMLFSA-N 0 0 440.504 3.092 40 30 IGEBRN O=C1/C(=C/c2ccc([N+](=O)[O-])cc2)SC(=S)N1/C=C1/C(=O)Oc2ccccc2C1=O ZINC000017222507 556673748 /nfs/dbraw/zinc/67/37/48/556673748.db2.gz DJFUFNNDOAUACG-YLRSKPPNSA-N 0 0 438.442 3.482 40 30 IGEBRN O=C1N/C(=C/c2ccccc2Br)C(=O)N1/C=C1\C(=O)Oc2ccccc2C1=O ZINC000017223246 556673936 /nfs/dbraw/zinc/67/39/36/556673936.db2.gz UPQQYXPYUSIKAW-PDGVQJANSA-N 0 0 439.221 3.028 40 30 IGEBRN C=CCN(c1ccc(C(=O)Nc2nnc(-c3ccc(OC)cc3)s2)cc1)S(C)(=O)=O ZINC000225652088 556682887 /nfs/dbraw/zinc/68/28/87/556682887.db2.gz SAXQOKQJBSEYKC-UHFFFAOYSA-N 0 0 444.538 3.418 40 30 IGEBRN C=CCOc1ccc(NC(=O)C(C)(C)NS(=O)(=O)Cc2cc(F)ccc2Cl)cn1 ZINC000225923760 556682978 /nfs/dbraw/zinc/68/29/78/556682978.db2.gz VPEYUWUCDASLAQ-UHFFFAOYSA-N 0 0 441.912 3.276 40 30 IGEBRN C=CCSc1nnc(NC(=O)c2cccc(S(=O)(=O)N3CCC(C)CC3)c2)s1 ZINC000225714797 556682987 /nfs/dbraw/zinc/68/29/87/556682987.db2.gz XWWFYVGDZUYSHR-UHFFFAOYSA-N 0 0 438.600 3.489 40 30 IGEBRN CC(C)OCCCN1C(=O)C(O)=C(C(=O)c2cccc([N+](=O)[O-])c2)[C@H]1c1cccnc1 ZINC000170196685 556690984 /nfs/dbraw/zinc/69/09/84/556690984.db2.gz KKOJLIBJWOQQOI-LJQANCHMSA-N 0 0 425.441 3.383 40 30 IGEBRN CC(C)OCCCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@H]1c1ccccn1 ZINC000170181710 556691420 /nfs/dbraw/zinc/69/14/20/556691420.db2.gz GVEODQUOVVATSB-LJQANCHMSA-N 0 0 425.441 3.383 40 30 IGEBRN CCOc1cc(/C=C2\SC(=O)N(C)C2=O)cc(I)c1OCC#N ZINC000408821315 556866213 /nfs/dbraw/zinc/86/62/13/556866213.db2.gz GCBZSHXKTQRZEK-WQLSENKSSA-N 0 0 444.250 3.258 40 30 IGEBRN C=CCOc1c(Br)cc(/C=N/NS(=O)(=O)c2ccc(F)cc2)cc1OC ZINC000408859286 556872179 /nfs/dbraw/zinc/87/21/79/556872179.db2.gz NWPWHKRNHHEPLX-RGVLZGJSSA-N 0 0 443.294 3.474 40 30 IGEBRN C=CCN1C(=O)/C(=C/c2cc(C)n(-c3ccc([N+](=O)[O-])c(Cl)c3)c2C)C(=O)NC1=S ZINC000408901646 556882893 /nfs/dbraw/zinc/88/28/93/556882893.db2.gz AAOHDERINFQRJG-OQLLNIDSSA-N 0 0 444.900 3.468 40 30 IGEBRN COC(=O)c1ccc(N=C2S/C(=C\c3ccc(N4CCOCC4)o3)C(=O)N2C)cc1 ZINC000409008948 556919388 /nfs/dbraw/zinc/91/93/88/556919388.db2.gz APHLZZAXIDSPHM-NHHDTLDSSA-N 0 0 427.482 3.137 40 30 IGEBRN C=CCc1cc(C=C2C(=O)NC(=S)NC2=O)cc(OCC)c1OCc1ccccc1F ZINC000409070659 556945037 /nfs/dbraw/zinc/94/50/37/556945037.db2.gz OHIJOARRMSFJHU-UHFFFAOYSA-N 0 0 440.496 3.446 40 30 IGEBRN COC(=O)COc1c(Cl)cc(CN=Nc2ncccc2[N+](=O)[O-])cc1Br ZINC000409098139 556953735 /nfs/dbraw/zinc/95/37/35/556953735.db2.gz INKACSLKNCTAIF-FBCYGCLPSA-N 0 0 443.641 3.404 40 30 IGEBRN O=CC12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3ccc(F)cc3[N+](=O)[O-])C(=O)[C@H]12 ZINC000409180119 556988871 /nfs/dbraw/zinc/98/88/71/556988871.db2.gz WOXGKNMHOASSQZ-NFJKTXFASA-N 0 0 442.402 3.484 40 30 IGEBRN CN(C)c1ccc(C=Nn2c(=O)c3ccccc3nc2C2CCCCC2)c(OCC(N)=O)c1 ZINC000409291378 557049796 /nfs/dbraw/zinc/04/97/96/557049796.db2.gz CGPQUQDHFWLTGC-UHFFFAOYSA-N 0 0 447.539 3.257 40 30 IGEBRN O=C(COc1ccccc1C=Nn1c(=O)[nH]c2ccccc2c1=O)Nc1ccccc1F ZINC000409347877 557075845 /nfs/dbraw/zinc/07/58/45/557075845.db2.gz RGTWHBVSBRRMDW-UHFFFAOYSA-N 0 0 432.411 3.141 40 30 IGEBRN O=C(COc1cccc(C=Nn2c(=O)[nH]c3ccccc3c2=O)c1)Nc1cccc(F)c1 ZINC000409359534 557085968 /nfs/dbraw/zinc/08/59/68/557085968.db2.gz OULCHCAJQNXDHW-UHFFFAOYSA-N 0 0 432.411 3.141 40 30 IGEBRN NC(=O)C(=NNc1cccc(Cl)c1)C1=NC(=O)/C(=N/Nc2cccc(Cl)c2)S1 ZINC000409415738 557110582 /nfs/dbraw/zinc/11/05/82/557110582.db2.gz UFQYQJCUFYBTHQ-VLIYBTCBSA-N 0 0 435.296 3.344 40 30 IGEBRN COc1cc(CN=Nc2nc(NCc3ccccc3)nc(N(C)C)n2)cc(OC)c1OC ZINC000008404072 557169570 /nfs/dbraw/zinc/16/95/70/557169570.db2.gz CCLXCWXFRKDOGJ-ZVHZXABRSA-N 0 0 437.504 3.022 40 30 IGEBRN C=CCSc1nnc(NC(=O)[C@H](C)N(c2ccc(OCC)cc2)S(C)(=O)=O)s1 ZINC000223281411 557217932 /nfs/dbraw/zinc/21/79/32/557217932.db2.gz PERULZVVUOIUTC-LBPRGKRZSA-N 0 0 442.588 3.008 40 30 IGEBRN Cc1ccc(CN2C(=NC(=O)Cc3cccc(C)c3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000101301961 557286316 /nfs/dbraw/zinc/28/63/16/557286316.db2.gz JSMWVRKBZLIRQP-LPDJZZSPSA-N 0 0 428.579 3.143 40 30 IGEBRN Cc1ccc(N2C(=NC(=O)Cc3ccc(Cl)cc3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000101305698 557287184 /nfs/dbraw/zinc/28/71/84/557287184.db2.gz COTYHFAOSADDKW-SCQYRGFBSA-N 0 0 434.970 3.493 40 30 IGEBRN CCOc1ccc(N2C(=NC(=O)Cc3ccc(C)cc3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000101309184 557287700 /nfs/dbraw/zinc/28/77/00/557287700.db2.gz RTTLTPADKIEKHX-LPDJZZSPSA-N 0 0 444.578 3.238 40 30 IGEBRN 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Cc1ccc(CC(=O)N=C2S[C@@H]3CS(=O)(=O)C[C@H]3N2Cc2ccc(Cl)cc2)cc1 ZINC000032504039 556538693 /nfs/dbraw/zinc/53/86/93/556538693.db2.gz OENGLXHZWDYMMP-RRQHQGNBSA-N 0 0 448.997 3.488 40 30 IGEBRN Cc1ccc(CC(=O)N=C2S[C@@H]3CS(=O)(=O)C[C@H]3N2Cc2ccccc2Cl)cc1 ZINC000032503752 556538736 /nfs/dbraw/zinc/53/87/36/556538736.db2.gz NNYQRHIBNIWADQ-RRQHQGNBSA-N 0 0 448.997 3.488 40 30 IGEBRN Cc1cccc(CC(=O)N=C2S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(C)c(F)c2)c1 ZINC000032507409 556539496 /nfs/dbraw/zinc/53/94/96/556539496.db2.gz FMPYNKJFIODCRP-YMYHBSLRSA-N 0 0 432.542 3.287 40 30 IGEBRN Cc1cccc(CC(=O)N=C2S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2cc(C)ccc2C)c1 ZINC000032507165 556539537 /nfs/dbraw/zinc/53/95/37/556539537.db2.gz MNNGDKSADCKIOW-ANUZPMASSA-N 0 0 428.579 3.456 40 30 IGEBRN CC[C@@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Br)c1 ZINC000032634574 556543196 /nfs/dbraw/zinc/54/31/96/556543196.db2.gz CEELCFLQRUKMKR-VTMPUIQDSA-N 0 0 431.377 3.097 40 30 IGEBRN CC[C@@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1 ZINC000032635154 556543536 /nfs/dbraw/zinc/54/35/36/556543536.db2.gz AFGULCOIOPSFKY-VTMPUIQDSA-N 0 0 431.377 3.097 40 30 IGEBRN CCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1Cl ZINC000032639331 556543820 /nfs/dbraw/zinc/54/38/20/556543820.db2.gz GNNFBPCUWWZOOO-AAGTZJIKSA-N 0 0 437.768 3.114 40 30 IGEBRN COc1ccc(/C=N/N2C(=O)CS/C2=N\c2c(C)n(C)n(-c3ccccc3)c2=O)cc1 ZINC000016711858 556630058 /nfs/dbraw/zinc/63/00/58/556630058.db2.gz FNPSQRDJNDQLBZ-KRLZMICPSA-N 0 0 435.509 3.090 40 30 IGEBRN C=CCO[C@H]1[C@H](NC(C)=O)[C@H](OCc2ccccc2)O[C@H]2CO[C@@H](c3ccccc3)O[C@H]21 ZINC000245189609 556683958 /nfs/dbraw/zinc/68/39/58/556683958.db2.gz WZVLJDUAASSUFR-JTCYRHKZSA-N 0 0 439.508 3.118 40 30 IGEBRN CC(C)OCCCN1C(=O)C(O)=C(C(=O)c2cccc([N+](=O)[O-])c2)[C@@H]1c1cccnc1 ZINC000170196683 556690824 /nfs/dbraw/zinc/69/08/24/556690824.db2.gz KKOJLIBJWOQQOI-IBGZPJMESA-N 0 0 425.441 3.383 40 30 IGEBRN COc1cc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2C[C@H]2CCCO2)ccc1O ZINC000000794967 556695519 /nfs/dbraw/zinc/69/55/19/556695519.db2.gz VSCGSRKWCCKZPT-OXQOHEQNSA-N 0 0 427.428 3.297 40 30 IGEBRN COc1ccc(CCN2C(=O)C(O)=C(C(C)=O)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1OC ZINC000000902828 556742372 /nfs/dbraw/zinc/74/23/72/556742372.db2.gz GQZOTWJXOAINNB-FQEVSTJZSA-N 0 0 426.425 3.139 40 30 IGEBRN CCOC(=O)[C@H]1C(=O)C2=C(C[C@@H]1c1cccs1)NC(=O)C[C@H]2c1ccc(O)c(OC)c1 ZINC000001431782 556756454 /nfs/dbraw/zinc/75/64/54/556756454.db2.gz KKLDRTRWKIQHIN-PXIJXODZSA-N 0 0 441.505 3.256 40 30 IGEBRN CC[C@H](C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OC(F)(F)F)cc1 ZINC000245229109 556809015 /nfs/dbraw/zinc/80/90/15/556809015.db2.gz NKOGVINBCWFULR-JJLMKFHGSA-N 0 0 436.477 3.233 40 30 IGEBRN C[C@@H]1CCCN(S(=O)(=O)c2ccc(-c3nc(C#N)c(NC[C@H]4CCCO4)o3)cc2)C1 ZINC000245229037 556809051 /nfs/dbraw/zinc/80/90/51/556809051.db2.gz LNVOYMCJGOAGKC-NVXWUHKLSA-N 0 0 430.530 3.225 40 30 IGEBRN COc1ccc(NC(=O)COc2ccc(/C=N\c3ccc(S(N)(=O)=O)cc3)cc2)cc1 ZINC000408796459 556857285 /nfs/dbraw/zinc/85/72/85/556857285.db2.gz AHJZXNYGORHWJG-OYKKKHCWSA-N 0 0 439.493 3.111 40 30 IGEBRN CC/N=C1\S/C(=C\c2cc(I)cc(OC)c2O)C(=O)N1CC ZINC000408859025 556873126 /nfs/dbraw/zinc/87/31/26/556873126.db2.gz SBYDWRQBCCRUSW-NCZJXCQMSA-N 0 0 432.283 3.318 40 30 IGEBRN CCOc1cc(/C=C2/S/C(=N/C)N(C)C2=O)cc(I)c1OC ZINC000408929593 556893943 /nfs/dbraw/zinc/89/39/43/556893943.db2.gz LHLHIQXOHLCGHJ-MSEWRAJFSA-N 0 0 432.283 3.230 40 30 IGEBRN COCCN1C(=O)/C(=C/c2ccc(N3CCOCC3)o2)S/C1=N\c1ccc(OC)cc1 ZINC000408942348 556897624 /nfs/dbraw/zinc/89/76/24/556897624.db2.gz XKPNJDCBUMVWAK-YLOFGMNHSA-N 0 0 443.525 3.375 40 30 IGEBRN C=CCc1cc(C=C2C(=O)NC(=S)NC2=O)cc(OCC)c1OCc1cccc(F)c1 ZINC000409066540 556941860 /nfs/dbraw/zinc/94/18/60/556941860.db2.gz BAFXJTKZQHKLLS-UHFFFAOYSA-N 0 0 440.496 3.446 40 30 IGEBRN C=CCOc1cccc(NC(=O)CCCN(c2ccc3c(c2)OCCO3)S(C)(=O)=O)c1 ZINC000222672795 556978531 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ROZJVLIYRZHZBC-QHCPKHFHSA-N 0 0 426.520 3.473 40 30 IGEBRN C=CCOc1cccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCN(C)CC3)c2)c1 ZINC000216871317 568859693 /nfs/dbraw/zinc/85/96/93/568859693.db2.gz GYNGNKYVDGMWMP-UHFFFAOYSA-N 0 0 449.960 3.093 40 30 IGEBRN CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000019635748 569217391 /nfs/dbraw/zinc/21/73/91/569217391.db2.gz ZBOHYJTWBWRBEC-OYYNGEPBSA-N 0 0 442.468 3.161 40 30 IGEBRN C=CCNC(=O)c1ccccc1NC(=O)[C@@H](C)N(c1cc(C)ccc1C)S(C)(=O)=O ZINC000010334437 569223369 /nfs/dbraw/zinc/22/33/69/569223369.db2.gz JZNNISKDKDYUBP-QGZVFWFLSA-N 0 0 429.542 3.012 40 30 IGEBRN Cc1cc(/C=N/c2ccc(N3CCOCC3)cc2)c(C)n1-c1ccc(S(N)(=O)=O)cc1 ZINC000145402599 569262663 /nfs/dbraw/zinc/26/26/63/569262663.db2.gz PSVWNFJDGYFQGC-PCLIKHOPSA-N 0 0 438.553 3.329 40 30 IGEBRN C[C@](O)(CC(=O)Nc1ccc(C#N)c(C(F)(F)F)c1)S(=O)(=O)c1ccc(F)cc1 ZINC000409444113 569287618 /nfs/dbraw/zinc/28/76/18/569287618.db2.gz WPKZFDXVQDWXKM-QGZVFWFLSA-N 0 0 430.379 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/nfs/dbraw/zinc/49/62/33/557496233.db2.gz ZMXBEHBNPUZDNE-PEMWUSLXSA-N 0 0 448.556 3.423 40 30 IGEBRN COc1ccc([C@]2(C)NC(=O)N(N=Cc3cc(Br)ccc3OC)C2=O)cc1 ZINC000003579683 557528477 /nfs/dbraw/zinc/52/84/77/557528477.db2.gz CXELKFASCALHDN-QVQQHXNLSA-N 0 0 432.274 3.267 40 30 IGEBRN O=C[C@@H](Cc1ccc(O)cc1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)OCc1ccccc1 ZINC000044063063 557534572 /nfs/dbraw/zinc/53/45/72/557534572.db2.gz QVDJMLQSYRSZKC-ISKFKSNPSA-N 0 0 446.503 3.156 40 30 IGEBRN CC(=O)O[C@@H]1C[C@](O)(C(C)C)[C@@H]2[C@H](OC(=O)c3ccc(O)cc3)C=C(C)C(=O)C[C@]12C ZINC000230032994 560036097 /nfs/dbraw/zinc/03/60/97/560036097.db2.gz SSFXFPCIUUFGJD-MNEQBICUSA-N 0 0 430.497 3.182 40 30 biogenic,in-vitro IGEBRN C#CCN(C)C(=O)[C@@H](C)[C@H]1CC[C@@]2(C)Cc3sc(NC(=O)C4CC4)nc3[C@@H](C)[C@@H]2[C@H]1O ZINC000015709064 560096437 /nfs/dbraw/zinc/09/64/37/560096437.db2.gz ABQRCHDMUQMNJB-BQHGREGESA-N 0 0 443.613 3.272 40 30 biogenic,in-vitro IGEBRN C=CCN(CCN(CC=C)S(=O)(=O)c1ccc(C)cc1)S(=O)(=O)c1ccc(C)cc1 ZINC000001632241 562923409 /nfs/dbraw/zinc/92/34/09/562923409.db2.gz UDNSUTPXNIYEDB-UHFFFAOYSA-N 0 0 448.610 3.357 40 30 IGEBRN CCOC(=O)[C@]1(C#N)[C@H](c2ccc(Br)cc2)[C@@H]1S(=O)(=O)c1ccccc1 ZINC000218212088 568740607 /nfs/dbraw/zinc/74/06/07/568740607.db2.gz BDXKGNWLCWZTAO-ZIFCJYIRSA-N 0 0 434.311 3.462 40 30 IGEBRN C=CCOc1ccc(NC(=O)[C@@H](C)N(c2cc(OC)ccc2OC)S(C)(=O)=O)cc1 ZINC000220217700 568795578 /nfs/dbraw/zinc/79/55/78/568795578.db2.gz WAPCKGLQKFESCH-OAHLLOKOSA-N 0 0 434.514 3.062 40 30 IGEBRN C=CCN1CCN(C(=O)Cc2cccnc2)C[C@@H](Cc2ccc(-c3cccnc3)cc2)C1=O ZINC000019015271 568853164 /nfs/dbraw/zinc/85/31/64/568853164.db2.gz RLSMFTAZFOPNCA-RUZDIDTESA-N 0 0 440.547 3.402 40 30 IGEBRN O=C(NCCCc1cn[nH]c1)c1ccc(N2CCOCC2)c(C#Cc2ccc(F)cc2)c1 ZINC000257279646 568921893 /nfs/dbraw/zinc/92/18/93/568921893.db2.gz OHOGEIWVIAZJQL-UHFFFAOYSA-N 0 0 432.499 3.148 40 30 IGEBRN C=CCN1CCN(C(=O)[C@H](C)Cn2cccn2)[C@@H](Cc2ccc(-c3ccncc3)cc2)C1=O ZINC000257201685 568922099 /nfs/dbraw/zinc/92/20/99/568922099.db2.gz AIOKILOKCHHGNY-YKSBVNFPSA-N 0 0 443.551 3.049 40 30 IGEBRN C=CCN1CCN(C(=O)Cc2ccccn2)[C@@H](Cc2cccc(-c3ccncc3)c2)C1=O ZINC000257275696 568922127 /nfs/dbraw/zinc/92/21/27/568922127.db2.gz NQMVDRKGQAYUSE-DEOSSOPVSA-N 0 0 426.520 3.154 40 30 IGEBRN C=CCSc1n[n+]2c(c(=O)[n-]1)-c1ccccc1N(C(C)=O)[C@H]2c1ccc(N(C)C)cc1 ZINC000261361801 568922425 /nfs/dbraw/zinc/92/24/25/568922425.db2.gz AZKANMQTCYUMLF-JOCHJYFZSA-O 0 0 434.545 3.394 40 30 IGEBRN C=CCSc1n[n+]2c(c(=O)[n-]1)-c1ccccc1N(C(C)=O)[C@H]2c1cccc(OC(C)=O)c1 ZINC000261364752 568922456 /nfs/dbraw/zinc/92/24/56/568922456.db2.gz NMVCSINUAAAZKY-JOCHJYFZSA-O 0 0 449.512 3.254 40 30 IGEBRN CCOC(=O)[C@]1(C#N)[C@@H](c2ccc3c(c2)OCO3)[C@H]1S(=O)(=O)c1ccc(Cl)cc1 ZINC000252515765 569288181 /nfs/dbraw/zinc/28/81/81/569288181.db2.gz NFUUGIVSNKMTLZ-NLWGTHIKSA-N 0 0 433.869 3.081 40 30 IGEBRN C#CCOc1ccc([C@@H]2N(C(=O)CC)c3ccccc3-c3c(=O)[n-]c(SC)n[n+]32)cc1 ZINC000261361608 569315525 /nfs/dbraw/zinc/31/55/25/569315525.db2.gz AFYOIUNEOHLBGA-JOCHJYFZSA-O 0 0 433.513 3.174 40 30 IGEBRN C=CCSc1n[n+]2c(c(=O)[n-]1)-c1ccccc1N(C(C)=O)[C@H]2c1ccccc1OC(C)=O ZINC000261366047 569315960 /nfs/dbraw/zinc/31/59/60/569315960.db2.gz XCMGSEHYTFPJNE-JOCHJYFZSA-O 0 0 449.512 3.254 40 30 IGEBRN C[C@H](CO)Nc1nc(Nc2cccc(C#N)c2)cc(-c2cccc(OC(F)(F)F)c2)n1 ZINC000329016423 569321876 /nfs/dbraw/zinc/32/18/76/569321876.db2.gz NGDVWUUSLJCAKI-CYBMUJFWSA-N 0 0 429.402 3.294 40 30 IGEBRN C[C@@H](CO)Nc1nc(Nc2cccc(C#N)c2)cc(-c2cccc(OC(F)(F)F)c2)n1 ZINC000329016424 569321891 /nfs/dbraw/zinc/32/18/91/569321891.db2.gz NGDVWUUSLJCAKI-ZDUSSCGKSA-N 0 0 429.402 3.294 40 30 IGEBRN C=CCc1c(O)c(=O)ccc2c1[C@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2 ZINC000004962570 519123022 /nfs/dbraw/zinc/12/30/22/519123022.db2.gz WQIBNOKKHMQHBV-QGZVFWFLSA-N 0 0 425.481 3.297 40 30 IGEBRN CC(=O)N1CCc2c3ccccc3[nH]c2[C@]12c1cc(Br)ccc1N(CC#N)C2=O ZINC000013635573 519629985 /nfs/dbraw/zinc/62/99/85/519629985.db2.gz LPKFFUBYMXMZFV-QFIPXVFZSA-N 0 0 449.308 3.449 40 30 IGEBRN CC(=O)Nc1ccc(C#CC2(NC(=O)COc3ccc4c(c3)OCO4)CCCCC2)cn1 ZINC000012144142 519709374 /nfs/dbraw/zinc/70/93/74/519709374.db2.gz CRMNKCJHSSKUGK-UHFFFAOYSA-N 0 0 435.480 3.018 40 30 IGEBRN CC(C)c1ccccc1N1/C(=N\C(=O)COc2ccccc2)S[C@H]2CS(=O)(=O)C[C@@H]21 ZINC000101316598 519844238 /nfs/dbraw/zinc/84/42/38/519844238.db2.gz PHAVHLGHBJWGIA-SFEJASTKSA-N 0 0 444.578 3.490 40 30 IGEBRN CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OCC)[C@H](C)C2)[C@@H]1c1ccc(N(C)C)cc1 ZINC000034092382 520501310 /nfs/dbraw/zinc/50/13/10/520501310.db2.gz GVKBWSBLZJJGMG-XWRIVVANSA-N 0 0 440.540 3.319 40 30 IGEBRN CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@H](C)C2)[C@H]1c1ccc(N(C)C)cc1 ZINC000013568007 520505032 /nfs/dbraw/zinc/50/50/32/520505032.db2.gz GVKBWSBLZJJGMG-MMACOIQUSA-N 0 0 440.540 3.319 40 30 IGEBRN COCCn1c(SCC(=O)Nc2sc(C)c(C)c2C#N)nc2ccccc2c1=O ZINC000012710564 522071849 /nfs/dbraw/zinc/07/18/49/522071849.db2.gz SNHDLFTUJPPXKN-UHFFFAOYSA-N 0 0 428.539 3.324 40 30 IGEBRN COc1ccc(CC(=O)N=C2S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2cc(C)ccc2C)cc1 ZINC000101312859 523887363 /nfs/dbraw/zinc/88/73/63/523887363.db2.gz WAVZKEZDBGVSBD-ANUZPMASSA-N 0 0 444.578 3.156 40 30 IGEBRN COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC(C)C)[C@@H]2c1ccc(OC)cc1 ZINC000004788198 523943322 /nfs/dbraw/zinc/94/33/22/523943322.db2.gz NOVYKYZGGOZTSQ-YHBQJITHSA-N 0 0 427.497 3.260 40 30 IGEBRN COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC(C)C)[C@H]2c1ccccc1OC ZINC000004454158 523943361 /nfs/dbraw/zinc/94/33/61/523943361.db2.gz COWAPAUNJGZORY-CFSSXQINSA-N 0 0 427.497 3.260 40 30 IGEBRN Cc1cccc(CC(=O)N=C2S[C@@H]3CS(=O)(=O)C[C@H]3N2c2cccc(C)c2C)c1 ZINC000032506126 524336944 /nfs/dbraw/zinc/33/69/44/524336944.db2.gz KOFWYFNSHUOUPA-LPDJZZSPSA-N 0 0 428.579 3.456 40 30 IGEBRN COc1ccccc1CC(=O)N=C1S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1c(C)cccc1C ZINC000101310019 524377023 /nfs/dbraw/zinc/37/70/23/524377023.db2.gz BGHJBKNYFRFPBZ-QKDGVIHYSA-N 0 0 444.578 3.156 40 30 IGEBRN COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc(CC#N)cc3)C2)cc1C ZINC000226048994 525029044 /nfs/dbraw/zinc/02/90/44/525029044.db2.gz JTWILCCKJHHICA-GOSISDBHSA-N 0 0 427.526 3.109 40 30 IGEBRN C[C@H](C(=O)N(C)CCC#N)[C@@H]1CC[C@@]2(C)CC[C@H](NC(=O)c3ccncc3)[C@@H](C)[C@@H]2[C@H]1O ZINC000020467021 525933645 /nfs/dbraw/zinc/93/36/45/525933645.db2.gz GBRRLDPHSOKEMI-XWGHHAAHSA-N 0 0 440.588 3.011 40 30 biogenic,in-vitro IGEBRN O=C(C[C@H]1SC(N=Nc2csc(=O)[nH]2)N(Cc2ccco2)C1=O)c1ccccc1 ZINC000012580101 527186593 /nfs/dbraw/zinc/18/65/93/527186593.db2.gz DYIIUZNCITVYSY-VGLIXDPASA-N 0 0 428.495 3.123 40 30 IGEBRN NS(=O)(=O)c1ccc(N=NCc2cccc(OCc3ccccc3)c2)c([N+](=O)[O-])c1 ZINC000009138504 527314998 /nfs/dbraw/zinc/31/49/98/527314998.db2.gz MRERNKLTDUELPA-LPYMAVHISA-N 0 0 426.454 3.267 40 30 IGEBRN C/N=C1\S/C(=C\c2cc(Br)c(I)o2)C(=O)N1C ZINC000408950941 556897706 /nfs/dbraw/zinc/89/77/06/556897706.db2.gz GXCNVEGNLFMRDA-OECUWBMNSA-N 0 0 427.061 3.179 40 30 IGEBRN CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cccc(OCC)c1 ZINC000000816121 555562488 /nfs/dbraw/zinc/56/24/88/555562488.db2.gz FPNNMCBFQCCFTR-MJWYBRSISA-N 0 0 427.497 3.261 40 30 IGEBRN O=C1C(Br)=CC2(C=C1Br)CCNC1=C2C(=O)c2ccccc2C1=O ZINC000001631838 555707103 /nfs/dbraw/zinc/70/71/03/555707103.db2.gz MOZNFJNMAYKYLT-UHFFFAOYSA-N 0 0 449.098 3.440 40 30 IGEBRN COC(=O)[C@@]1(C#N)[C@H]2C=Cc3cc(OC)ccc3N2[C@@H](C(C)=O)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000002332314 555769262 /nfs/dbraw/zinc/76/92/62/555769262.db2.gz FROGISDDCMUVBR-VCHRRKICSA-N 0 0 447.447 3.243 40 30 IGEBRN C=CCN(c1ccc(C(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1)S(C)(=O)=O ZINC000408545903 555794355 /nfs/dbraw/zinc/79/43/55/555794355.db2.gz PKKFHOSJGPTZCK-UHFFFAOYSA-N 0 0 433.961 3.254 40 30 IGEBRN COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC(C)C)[C@@H]2c1ccccc1OC ZINC000004454160 555995365 /nfs/dbraw/zinc/99/53/65/555995365.db2.gz COWAPAUNJGZORY-YHBQJITHSA-N 0 0 427.497 3.260 40 30 IGEBRN O=C1N/C(=C\c2ccccc2Br)C(=O)N1/C=C1\C(=O)Oc2ccccc2C1=O ZINC000031853131 556527175 /nfs/dbraw/zinc/52/71/75/556527175.db2.gz UPQQYXPYUSIKAW-OSLRAOJWSA-N 0 0 439.221 3.028 40 30 IGEBRN Cc1ccc(CC(=O)N=C2S[C@@H]3CS(=O)(=O)C[C@H]3N2CCc2ccc(F)cc2)cc1 ZINC000032501589 556538314 /nfs/dbraw/zinc/53/83/14/556538314.db2.gz ICPXRAJTXHNOFG-FDYMNBFWSA-N 0 0 446.569 3.016 40 30 IGEBRN CC(C)(C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1F ZINC000032506469 556539252 /nfs/dbraw/zinc/53/92/52/556539252.db2.gz AOWDKYVYDJVQCT-OHXNRXLASA-N 0 0 449.367 3.236 40 30 IGEBRN Cc1ccc(CC(=O)N=C2S[C@H]3CS(=O)(=O)C[C@@H]3N2c2cc(C)ccc2C)cc1 ZINC000032507175 556539563 /nfs/dbraw/zinc/53/95/63/556539563.db2.gz SVSDCAUJDDLJLA-SFEJASTKSA-N 0 0 428.579 3.456 40 30 IGEBRN COC(=O)COc1cc(Br)c(C=NNc2ccc([N+](=O)[O-])cc2)cc1OC ZINC000033770208 556567775 /nfs/dbraw/zinc/56/77/75/556567775.db2.gz BBOKXKWKKONMJO-OCKHKDLRSA-N 0 0 438.234 3.364 40 30 IGEBRN Fc1cnc(Cl)nc1Oc1ccc(CN=Nc2ncc(F)c(N3CCOCC3)n2)cc1 ZINC000016400394 556605550 /nfs/dbraw/zinc/60/55/50/556605550.db2.gz JNJKWCNGXFMBQO-YCPBAFNGSA-N 0 0 447.833 3.273 40 30 IGEBRN CCOC(=O)[C@H](Nc1ccc(C)cc1)[C@@]1(O)OC(c2ccc(Br)cc2)=CC1=O ZINC000016682183 556624535 /nfs/dbraw/zinc/62/45/35/556624535.db2.gz LEOQLRLOUHIZHD-FPOVZHCZSA-N 0 0 446.297 3.430 40 30 IGEBRN C=CCN(Cc1ccc(C(=O)N2CCOCC2)cc1)S(=O)(=O)c1ccc(Cl)cc1 ZINC000224481462 556630546 /nfs/dbraw/zinc/63/05/46/556630546.db2.gz AYXTUZZVJGAWOS-UHFFFAOYSA-N 0 0 434.945 3.189 40 30 IGEBRN O=C1/C(=C\c2ccc([N+](=O)[O-])cc2)SC(=S)N1/C=C1\C(=O)Oc2ccccc2C1=O ZINC000017222510 556673947 /nfs/dbraw/zinc/67/39/47/556673947.db2.gz DJFUFNNDOAUACG-ZMWMZOIBSA-N 0 0 438.442 3.482 40 30 IGEBRN C=CCSc1nnc(NC(=O)[C@H](C)N(c2ccc(CC)cc2)S(C)(=O)=O)s1 ZINC000225693947 556682755 /nfs/dbraw/zinc/68/27/55/556682755.db2.gz ZZSFYFOTGDKBIN-LBPRGKRZSA-N 0 0 426.589 3.172 40 30 IGEBRN C=CCSc1nnc(NC(=O)CN(c2c(C)cc(C)cc2C)S(C)(=O)=O)s1 ZINC000225660253 556682879 /nfs/dbraw/zinc/68/28/79/556682879.db2.gz CYZWRYNVNJMBIH-UHFFFAOYSA-N 0 0 426.589 3.146 40 30 IGEBRN COc1cc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2C[C@H]2CCCO2)ccc1O ZINC000000794966 556695434 /nfs/dbraw/zinc/69/54/34/556695434.db2.gz VSCGSRKWCCKZPT-UZLBHIALSA-N 0 0 427.428 3.297 40 30 IGEBRN CC(=O)Oc1cccc(N2C(=O)[C@@H]3[C@H](C2=O)C2(C=O)c4ccccc4C3c3ccccc32)c1 ZINC000408764907 556829404 /nfs/dbraw/zinc/82/94/04/556829404.db2.gz UEXFIMLHCOVYRT-AYIBLLACSA-N 0 0 437.451 3.362 40 30 IGEBRN COC(=O)c1ccc(COc2ccccc2/C=N/NC(=S)NC[C@H]2CCCO2)cc1 ZINC000008882234 556850765 /nfs/dbraw/zinc/85/07/65/556850765.db2.gz PYVPQUGTGHYTHX-NZYROCMPSA-N 0 0 427.526 3.029 40 30 IGEBRN COc1cccc(CN=Nc2ccc([N+](=O)[O-])cn2)c1OS(=O)(=O)c1ccccc1 ZINC000408893348 556881786 /nfs/dbraw/zinc/88/17/86/556881786.db2.gz FDODUNNVORSKPZ-CIAFOILYSA-N 0 0 428.426 3.212 40 30 IGEBRN C=CCN1C(=O)/C(=C/c2ccc(-c3cc(C(=O)OC)ccc3Cl)o2)C(=O)NC1=S ZINC000408901671 556882766 /nfs/dbraw/zinc/88/27/66/556882766.db2.gz AGDJPXYWJDRSJF-GXDHUFHOSA-N 0 0 430.869 3.199 40 30 IGEBRN C#CCN1C(=O)S/C(=C\c2cc(Br)c(I)o2)C1=O ZINC000408949947 556897845 /nfs/dbraw/zinc/89/78/45/556897845.db2.gz COCFSRGSXGEZSK-YVMONPNESA-N 0 0 438.040 3.316 40 30 IGEBRN C#CCN1C(=O)S/C(=C/c2cc(I)c(O)c(OCC)c2)C1=O ZINC000409049195 556932089 /nfs/dbraw/zinc/93/20/89/556932089.db2.gz VNWNRMQCXYRIKC-XYOKQWHBSA-N 0 0 429.235 3.065 40 30 IGEBRN COc1cc(/C=C2\SC(=O)N(CC(=O)N3CCCC[C@H]3C)C2=O)ccc1OCC#N ZINC000409207926 556996929 /nfs/dbraw/zinc/99/69/29/556996929.db2.gz CRHPQXRREWXBPN-IIMQCXAKSA-N 0 0 429.498 3.035 40 30 IGEBRN C#CCOc1c(Cl)cc(/C=C2\SC(=O)N(CC(=O)N(CC)CC)C2=O)cc1OC ZINC000409212121 557006886 /nfs/dbraw/zinc/00/68/86/557006886.db2.gz PBMSRLPHWIIVRN-WJDWOHSUSA-N 0 0 436.917 3.265 40 30 IGEBRN COc1ccc(N=C2NC(=O)/C(=C/c3ccc(N4CCOCC4)cc3OC)S2)cc1 ZINC000409245723 557027204 /nfs/dbraw/zinc/02/72/04/557027204.db2.gz YEGRTNXRVWBASI-MOSHPQCFSA-N 0 0 425.510 3.432 40 30 IGEBRN COc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc(OC)c1OC ZINC000409302066 557055748 /nfs/dbraw/zinc/05/57/48/557055748.db2.gz CVFUEAHODIKRKX-UHFFFAOYSA-N 0 0 432.274 3.375 40 30 IGEBRN C=CCn1c(CNC(=O)c2cccc(C)c2)nnc1SCC(=O)N[C@@H]1CCCC[C@H]1C ZINC000409331857 557065554 /nfs/dbraw/zinc/06/55/54/557065554.db2.gz OWMKSYQCJNTRPQ-IEBWSBKVSA-N 0 0 441.601 3.490 40 30 IGEBRN COc1cccc(C=NN2C(=O)CSC2=S)c1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000409339166 557074332 /nfs/dbraw/zinc/07/43/32/557074332.db2.gz SLNGNXZVHGCLEI-LSCVHKIXSA-N 0 0 448.438 3.498 40 30 IGEBRN COC(=O)[C@@H](C)Oc1c(Cl)cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc1Cl ZINC000409355179 557081378 /nfs/dbraw/zinc/08/13/78/557081378.db2.gz CBIOAZOWULBVJP-SNVBAGLBSA-N 0 0 436.251 3.231 40 30 IGEBRN COc1cccc(C=Nn2c(=O)[nH]c3ccccc3c2=O)c1OCc1ccc2c(c1)OCO2 ZINC000409358071 557084992 /nfs/dbraw/zinc/08/49/92/557084992.db2.gz KAPXAPFLVSRKEV-UHFFFAOYSA-N 0 0 445.431 3.301 40 30 IGEBRN COc1ccccc1/N=C/c1ccc(OCC(=O)N2CCOCC2)c(Br)c1 ZINC000409385717 557090805 /nfs/dbraw/zinc/09/08/05/557090805.db2.gz JQVRUYGCSSGKQV-LPYMAVHISA-N 0 0 433.302 3.446 40 30 IGEBRN C=CCSc1nnc(NC(=O)CN(c2cc(Cl)ccc2C)S(C)(=O)=O)s1 ZINC000222859285 557131043 /nfs/dbraw/zinc/13/10/43/557131043.db2.gz XPOBWQZKXJWSPQ-UHFFFAOYSA-N 0 0 432.980 3.183 40 30 IGEBRN CCN(CC)c1ccc(N2/C(=N\C(=O)c3ccccc3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000101301196 557286050 /nfs/dbraw/zinc/28/60/50/557286050.db2.gz KKASJXGKJXIKCW-SBONIWPVSA-N 0 0 443.594 3.448 40 30 IGEBRN O=C(COc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1Cl ZINC000101299132 557286097 /nfs/dbraw/zinc/28/60/97/557286097.db2.gz BMTQJQDHCZXORC-JROKQLJMSA-N 0 0 436.942 3.020 40 30 IGEBRN COc1ccc(CC(=O)N=C2S[C@H]3CS(=O)(=O)C[C@@H]3N2c2cc(C)cc(C)c2)cc1 ZINC000101309313 557287694 /nfs/dbraw/zinc/28/76/94/557287694.db2.gz TWYLLKMLEIMINV-SFEJASTKSA-N 0 0 444.578 3.156 40 30 IGEBRN O=C(/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cc(C(F)(F)F)ccc1Cl)C1CC1 ZINC000101311034 557288635 /nfs/dbraw/zinc/28/86/35/557288635.db2.gz SUXWZFIWUIXJJH-ODLVHFPJSA-N 0 0 438.880 3.370 40 30 IGEBRN CCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cc(C(F)(F)F)ccc1Cl ZINC000101311081 557288869 /nfs/dbraw/zinc/28/88/69/557288869.db2.gz ISENVSQBVQMUBI-NKTAYWHGSA-N 0 0 426.869 3.370 40 30 IGEBRN CCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cc(C(F)(F)F)ccc1Cl ZINC000101311083 557288883 /nfs/dbraw/zinc/28/88/83/557288883.db2.gz ISENVSQBVQMUBI-BCJDZXADSA-N 0 0 426.869 3.370 40 30 IGEBRN CCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cc(C(F)(F)F)ccc1Cl ZINC000101311082 557288941 /nfs/dbraw/zinc/28/89/41/557288941.db2.gz ISENVSQBVQMUBI-VDJZKRNCSA-N 0 0 426.869 3.370 40 30 IGEBRN O=C(/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OCc2ccccc2)cc1)C1CC1 ZINC000101317544 557290777 /nfs/dbraw/zinc/29/07/77/557290777.db2.gz RVFJTAGKELLEKQ-SBONIWPVSA-N 0 0 442.562 3.277 40 30 IGEBRN CCOC(=O)c1ccc(/N=C2\S[C@H](C(=O)NC)CC(=O)N2Cc2ccc(F)cc2)cc1 ZINC000013151442 557302802 /nfs/dbraw/zinc/30/28/02/557302802.db2.gz HMVYUZKHUJKBLT-FGGSVNHKSA-N 0 0 443.500 3.270 40 30 IGEBRN Cc1ccc(S(=O)(=O)OC[C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]2OCc2ccccc2)cc1 ZINC000031879816 557463423 /nfs/dbraw/zinc/46/34/23/557463423.db2.gz USEPKWIFYVGUCA-PLACYPQZSA-N 0 0 434.510 3.162 40 30 IGEBRN CCOc1cc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2C[C@@H](C)O)ccc1O ZINC000018142334 557496795 /nfs/dbraw/zinc/49/67/95/557496795.db2.gz GDLQFODUNAWIBP-CWTRNNRKSA-N 0 0 431.872 3.403 40 30 IGEBRN C=CC(C)(C)[C@]12C[C@@H]3C(=O)N[C@@H](Cc4ccccc4)C(=O)N3[C@H]1N(C(C)=O)c1ccccc12 ZINC000105492283 557499983 /nfs/dbraw/zinc/49/99/83/557499983.db2.gz UHFSGFDEMVYYRX-JBGAWVPVSA-N 0 0 443.547 3.171 40 30 biogenic,in-vitro IGEBRN CCOC(=O)C1=C(N)OC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@]12c1ccccc1N(C)C2=O ZINC000019640546 557503724 /nfs/dbraw/zinc/50/37/24/557503724.db2.gz XPWAQHHNOSLJEL-DXPJPUQTSA-N 0 0 444.487 3.065 40 30 IGEBRN COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC(C)C)[C@@H]2c1cccc(OC)c1 ZINC000004766465 557544557 /nfs/dbraw/zinc/54/45/57/557544557.db2.gz IMORRHUVPGWUQI-YHBQJITHSA-N 0 0 427.497 3.260 40 30 IGEBRN COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc(C4(C#N)CC4)cc3)C2)cc1 ZINC000226084112 557804932 /nfs/dbraw/zinc/80/49/32/557804932.db2.gz WRGVHNRXGLLSHT-QGZVFWFLSA-N 0 0 439.537 3.290 40 30 IGEBRN CN1CCN(c2ccc([N+](=O)[O-])cc2/C=N/n2cnnc2SCc2ccccc2)CC1 ZINC000059489954 557826121 /nfs/dbraw/zinc/82/61/21/557826121.db2.gz XQDWQKJTWOLIBF-OEAKJJBVSA-N 0 0 437.529 3.113 40 30 IGEBRN COc1cccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3cccc(C#N)c3)cc2)c1 ZINC000222735991 568660566 /nfs/dbraw/zinc/66/05/66/568660566.db2.gz GXHLCXJUFLWTOV-UHFFFAOYSA-N 0 0 437.477 3.385 40 30 IGEBRN C=CCOc1cccc(NC(=O)[C@@H](C)N(c2cc([N+](=O)[O-])ccc2C)S(C)(=O)=O)c1 ZINC000220391370 568795779 /nfs/dbraw/zinc/79/57/79/568795779.db2.gz RONLUZDRPNINHJ-OAHLLOKOSA-N 0 0 433.486 3.261 40 30 IGEBRN C=CCN1CCN(C(=O)c2ccn(C)n2)C[C@@H](Cc2ccc(-c3ccccc3)cc2)C1=O ZINC000019290953 568853725 /nfs/dbraw/zinc/85/37/25/568853725.db2.gz MDILAXQQJHUXHC-HSZRJFAPSA-N 0 0 428.536 3.416 40 30 IGEBRN C=CCNC(=O)[C@@]1(Cc2ccccc2-c2cccnc2)CCCN(C(=O)c2ccn(C)n2)C1 ZINC000019290906 568853777 /nfs/dbraw/zinc/85/37/77/568853777.db2.gz MEQUORGMYYDOIJ-AREMUKBSSA-N 0 0 443.551 3.249 40 30 IGEBRN N#Cc1c(=O)n(CCOC(=O)CN)nc(-c2ccc(Cl)cc2)c1-c1ccc(Cl)cc1 ZINC000001585101 568875926 /nfs/dbraw/zinc/87/59/26/568875926.db2.gz LPNBODYVKZXRID-UHFFFAOYSA-N 0 0 443.290 3.258 40 30 IGEBRN COc1ccccc1N1CCN([C@@H](c2nnnn2C(C)(C)C)c2ccc(C#N)cc2)CC1 ZINC000026438685 568877495 /nfs/dbraw/zinc/87/74/95/568877495.db2.gz IMBBTCVFZFKQFP-JOCHJYFZSA-N 0 0 431.544 3.220 40 30 IGEBRN C=CCNC(=O)c1ccccc1NC(=O)[C@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1 ZINC000219750558 568884838 /nfs/dbraw/zinc/88/48/38/568884838.db2.gz LBVJTPDECADYBV-LJQANCHMSA-N 0 0 447.944 3.048 40 30 IGEBRN C=CCN1CCN(C(=O)c2ccc(OC)nc2)[C@@H](Cc2ccc(-c3cccnc3)cc2)C1=O ZINC000257241076 568921958 /nfs/dbraw/zinc/92/19/58/568921958.db2.gz HWMBQIGBLZCATG-QHCPKHFHSA-N 0 0 442.519 3.234 40 30 IGEBRN COC(=O)[C@@H]1C[C@H]2O[C@]23[C@H]2CC[C@H]4C[C@@H](OC(C)=O)CC[C@]4(C)[C@@H]2C[C@@H](OC(C)=O)[C@]13C ZINC000254558612 569209222 /nfs/dbraw/zinc/20/92/22/569209222.db2.gz NXTSPHOCELLCKP-CIVLFXRWSA-N 0 0 448.556 3.423 40 30 IGEBRN CCn1c(SCC(=O)Nc2sc3c(c2C#N)CCN(C)C3)nnc1-c1ccco1 ZINC000408582047 569286234 /nfs/dbraw/zinc/28/62/34/569286234.db2.gz LKFXGHSYWIIUOA-UHFFFAOYSA-N 0 0 428.543 3.210 40 30 IGEBRN CCOC(=O)c1sc(NC(=O)CN2CCN(c3ccc(F)cc3)CC2)c(C#N)c1C ZINC000408583971 569286327 /nfs/dbraw/zinc/28/63/27/569286327.db2.gz YZWLIRSSJQEYDL-UHFFFAOYSA-N 0 0 430.505 3.005 40 30 IGEBRN COCc1cc(C)n(CC(=O)Nc2ccccc2C(=O)Nc2cccc(C)c2)c(=O)c1C#N ZINC000408599112 569286386 /nfs/dbraw/zinc/28/63/86/569286386.db2.gz FANNXUAWLXXJHZ-UHFFFAOYSA-N 0 0 444.491 3.374 40 30 IGEBRN CC1(C)SC(=S)N(/N=C2\CCCc3nonc32)[C@@H]1N(O)C(=O)NC1CCCCC1 ZINC000008857454 569291609 /nfs/dbraw/zinc/29/16/09/569291609.db2.gz ULNXZUZVMXXPQB-RVZJCZPVSA-N 0 0 438.579 3.282 40 30 IGEBRN N#Cc1ccccc1Nc1cc(-c2cccc(OC(F)(F)F)c2)nc(NCCCO)n1 ZINC000329044977 569322205 /nfs/dbraw/zinc/32/22/05/569322205.db2.gz SZOOWOGRMJARNV-UHFFFAOYSA-N 0 0 429.402 3.296 40 30 IGEBRN COc1ccc([C@@H]2[C@@H](S(=O)(=O)c3ccc(C)cc3)[C@]2(C=O)NC(=O)OC(C)(C)C)cc1 ZINC000218113910 569456381 /nfs/dbraw/zinc/45/63/81/569456381.db2.gz SMYUXNPSRKLCKT-TXTKFYIRSA-N 0 0 445.537 3.406 40 30 IGEBRN Ic1ccc(Nc2nc3nonc3[nH]c2=NN=Cc2ccco2)cc1 ZINC000008935279 569583011 /nfs/dbraw/zinc/58/30/11/569583011.db2.gz IHGRPBLRBPAHSW-IUXPMGMMSA-N 0 0 447.196 3.400 40 30 IGEBRN CC(C)[C@@H](CO)Nc1nc(C(F)(F)F)cc(=NNc2c(F)c(F)cc(F)c2F)[nH]1 ZINC000329007649 569583393 /nfs/dbraw/zinc/58/33/93/569583393.db2.gz LMFSDXKTQFLIRO-SECBINFHSA-N 0 0 427.324 3.920 40 30 IGEBRN CC(C)[C@H](CO)Nc1nc(C(F)(F)F)cc(=NNc2c(F)c(F)cc(F)c2F)[nH]1 ZINC000329007655 569583470 /nfs/dbraw/zinc/58/34/70/569583470.db2.gz LMFSDXKTQFLIRO-VIFPVBQESA-N 0 0 427.324 3.920 40 30 IGEBRN C=CCSc1nnc(NC(=O)[C@@H](CC)N(c2cccc(C)c2)S(C)(=O)=O)s1 ZINC000222919995 519089184 /nfs/dbraw/zinc/08/91/84/519089184.db2.gz IORRQYBKUUAZSS-CQSZACIVSA-N 0 0 426.589 3.308 40 30 IGEBRN CC(=O)Nc1ccc(C#CC2(NC(=O)[C@H]3CC(=O)Nc4ccccc43)CCCCC2)cn1 ZINC000012144140 519709342 /nfs/dbraw/zinc/70/93/42/519709342.db2.gz UXOHSPHODJWIMT-FQEVSTJZSA-N 0 0 430.508 3.337 40 30 IGEBRN CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@H](C)C2)[C@@H]1c1ccccc1OC ZINC000004944971 520504991 /nfs/dbraw/zinc/50/49/91/520504991.db2.gz RECVHPFRCDXWTQ-CFSSXQINSA-N 0 0 427.497 3.261 40 30 IGEBRN CCOC(=O)C1=C(N)OC2=C(C(=O)C[C@@H](c3ccco3)C2)[C@]12c1ccccc1N(CC)C2=O ZINC000020676964 520532378 /nfs/dbraw/zinc/53/23/78/520532378.db2.gz IHLWEECJAMKYIS-DLUDVSRJSA-N 0 0 448.475 3.048 40 30 IGEBRN CCOC(=O)c1ccc(N2C(=O)C(=O)C(=C(C)O)[C@@H]2c2ccc(OC)c(OC)c2)cc1 ZINC000013086623 521483051 /nfs/dbraw/zinc/48/30/51/521483051.db2.gz BRYRHMUJIQKAHY-FQEVSTJZSA-N 0 0 425.437 3.370 40 30 IGEBRN CCN1C(=O)[C@H](CC(=O)Nc2ccccc2)S/C1=N/S(=O)(=O)c1ccc(C)cc1 ZINC000100975420 521533089 /nfs/dbraw/zinc/53/30/89/521533089.db2.gz MXEAISILEQONES-XGIGFIBQSA-N 0 0 431.539 3.032 40 30 IGEBRN CCOc1ccccc1NC(=S)N=C(NCCc1c[nH]cn1)Nc1nc(C)cc(C)n1 ZINC000035494451 521551771 /nfs/dbraw/zinc/55/17/71/521551771.db2.gz GFTCWRQWPKGFIB-UHFFFAOYSA-N 0 0 438.561 3.212 40 30 IGEBRN CC[C@@H]1S/C(=N/N=C/c2cccc(OS(=O)(=O)c3ccc(Cl)cc3)c2)NC1=O ZINC000013306207 523606938 /nfs/dbraw/zinc/60/69/38/523606938.db2.gz VHSKQXBTKVYEPR-YODDIOPGSA-N 0 0 437.930 3.439 40 30 IGEBRN Cc1cccc(CC(=O)N=C2S[C@H]3CS(=O)(=O)C[C@@H]3N2Cc2ccccc2Cl)c1 ZINC000032503744 524335874 /nfs/dbraw/zinc/33/58/74/524335874.db2.gz KCBRRIXWYJZPRB-SJYAKKJOSA-N 0 0 448.997 3.488 40 30 IGEBRN Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccc(O)c2)cc1 ZINC000013451988 526022549 /nfs/dbraw/zinc/02/25/49/526022549.db2.gz HNZKLFLMOJOHQN-QFIPXVFZSA-N 0 0 436.508 3.001 40 30 IGEBRN C#CCOc1c(Cl)cc(/C=C2/SC(=O)N(CC(=O)N3CCCC3)C2=O)cc1OCC ZINC000408553152 555881731 /nfs/dbraw/zinc/88/17/31/555881731.db2.gz YARSZOAMIVVLKO-SFQUDFHCSA-N 0 0 448.928 3.409 40 30 IGEBRN COc1ccc(C2=NN(C(=O)CC#N)[C@](O)(C(F)(F)C(F)(F)C(F)(F)F)C2)cc1 ZINC000408563586 555916899 /nfs/dbraw/zinc/91/68/99/555916899.db2.gz OYIODFKTIWUYPT-CYBMUJFWSA-N 0 0 427.276 3.067 40 30 IGEBRN C=CCOc1c(Cl)cc([C@@H]2CN(C)[C@]3(c4ccccc4NC3=O)C2[N+](=O)[O-])cc1OC ZINC000408564681 555918052 /nfs/dbraw/zinc/91/80/52/555918052.db2.gz DNZIDQZOHRAJIV-UPNLOYSTSA-N 0 0 443.887 3.435 40 30 IGEBRN CCCCOc1ccc(C=NNc2nc(Nc3ccccc3)nc(N3CCOCC3)n2)cc1 ZINC000408601487 555969844 /nfs/dbraw/zinc/96/98/44/555969844.db2.gz KGGOMKLBLOQMGS-BWAHOGKJSA-N 0 0 447.543 3.499 40 30 IGEBRN C=CCN(c1ccc(C(=O)Nc2sc3c(c2C(=O)OC)CCC3)cc1)S(C)(=O)=O ZINC000408621829 555990892 /nfs/dbraw/zinc/99/08/92/555990892.db2.gz PFBZKJCCNRNHSN-UHFFFAOYSA-N 0 0 434.539 3.228 40 30 IGEBRN CC(=O)C1=C(C)N=c2sc(=Cc3ccc(C)cc3)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1 ZINC000408730157 556177430 /nfs/dbraw/zinc/17/74/30/556177430.db2.gz OCPUHOWKXOJJLG-XOYGFPHKSA-N 0 0 431.561 3.199 40 30 IGEBRN Cc1ccc(CC(=O)N=C2S[C@H]3CS(=O)(=O)C[C@@H]3N2CCc2ccc(F)cc2)cc1 ZINC000032501588 556538318 /nfs/dbraw/zinc/53/83/18/556538318.db2.gz ICPXRAJTXHNOFG-WHFQQUSYSA-N 0 0 446.569 3.016 40 30 IGEBRN Cc1cccc(CC(=O)N=C2S[C@@H]3CS(=O)(=O)C[C@@H]3N2Cc2ccc(Cl)cc2)c1 ZINC000032504029 556538767 /nfs/dbraw/zinc/53/87/67/556538767.db2.gz BBNPIHSPPZVFNF-YMYHBSLRSA-N 0 0 448.997 3.488 40 30 IGEBRN Cc1ccc(CC(=O)N=C2S[C@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(F)cc2F)cc1 ZINC000032505588 556539296 /nfs/dbraw/zinc/53/92/96/556539296.db2.gz FQKYXCOLGJJNTM-PKBLUPHSSA-N 0 0 436.505 3.117 40 30 IGEBRN O=C(Cc1ccccc1)N=C1S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)c(F)c1 ZINC000032507461 556539487 /nfs/dbraw/zinc/53/94/87/556539487.db2.gz DTGZUNLNPXBBPU-FBILQTODSA-N 0 0 438.933 3.323 40 30 IGEBRN CC(C)(C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1 ZINC000032506743 556539493 /nfs/dbraw/zinc/53/94/93/556539493.db2.gz UCOVUKAETNHLKD-PTTFWAKNSA-N 0 0 431.377 3.097 40 30 IGEBRN CC(C)(C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1 ZINC000032506744 556539532 /nfs/dbraw/zinc/53/95/32/556539532.db2.gz UCOVUKAETNHLKD-BHQQRDBZSA-N 0 0 431.377 3.097 40 30 IGEBRN O=C(CCc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1CCc1ccc(F)cc1 ZINC000032507519 556539836 /nfs/dbraw/zinc/53/98/36/556539836.db2.gz CVKAXZCHFNPHKI-FDYMNBFWSA-N 0 0 446.569 3.098 40 30 IGEBRN CC(C)CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1F ZINC000032634999 556543523 /nfs/dbraw/zinc/54/35/23/556543523.db2.gz YJVKTKYXXQYEHQ-DBOZTHHTSA-N 0 0 449.367 3.236 40 30 IGEBRN CN(C)c1nc(N=NCc2cc(Br)ccc2O)nc(NCc2ccccc2)n1 ZINC000016186626 556587718 /nfs/dbraw/zinc/58/77/18/556587718.db2.gz XVWJIZNLFZZYHO-WSDLNYQXSA-N 0 0 442.321 3.464 40 30 IGEBRN CCOC(=O)[C@@H](Nc1ccc(C)cc1)[C@]1(O)OC(c2ccc(Br)cc2)=CC1=O ZINC000016682184 556624599 /nfs/dbraw/zinc/62/45/99/556624599.db2.gz LEOQLRLOUHIZHD-TZIWHRDSSA-N 0 0 446.297 3.430 40 30 IGEBRN CC(C)CC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1 ZINC000016741129 556634861 /nfs/dbraw/zinc/63/48/61/556634861.db2.gz AKUGODNKBWLXNK-AYGAQVIVSA-N 0 0 431.377 3.097 40 30 IGEBRN C=CCOc1cccc(NC(=O)C2CCN(S(=O)(=O)c3ccc(OC)cc3)CC2)c1 ZINC000225497815 556682441 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CMWALJHPNSIEJC-NSMWAFFQSA-N 0 0 425.510 3.191 40 30 IGEBRN C#CCOc1ccc(/C=C2\SC(NC(=O)CC)=C(C(=O)OCC)C2=O)cc1OCC ZINC000409076811 556944102 /nfs/dbraw/zinc/94/41/02/556944102.db2.gz CHRCZHZWDQZVCK-LGMDPLHJSA-N 0 0 429.494 3.055 40 30 IGEBRN O=CC12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3ccc(F)cc3[N+](=O)[O-])C(=O)[C@@H]12 ZINC000409180126 556988929 /nfs/dbraw/zinc/98/89/29/556988929.db2.gz WOXGKNMHOASSQZ-YCIYHOANSA-N 0 0 442.402 3.484 40 30 IGEBRN COc1cc(/C=C2\SC(=O)N(CC(=O)N3CCCCCC3)C2=O)ccc1OCC#N ZINC000409203911 557002844 /nfs/dbraw/zinc/00/28/44/557002844.db2.gz ZVVGDYULLRHFBS-AQTBWJFISA-N 0 0 429.498 3.036 40 30 IGEBRN CC(=O)Oc1ccc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-] ZINC000409288943 557051615 /nfs/dbraw/zinc/05/16/15/557051615.db2.gz CYTJRJIBOSRQDM-UHFFFAOYSA-N 0 0 445.229 3.183 40 30 IGEBRN C=CCn1c(CNC(=O)c2cccc(C)c2)nnc1SCC(=O)N[C@@H]1CCCC[C@@H]1C ZINC000409331859 557065518 /nfs/dbraw/zinc/06/55/18/557065518.db2.gz OWMKSYQCJNTRPQ-PKOBYXMFSA-N 0 0 441.601 3.490 40 30 IGEBRN N#Cc1ccccc1COc1ccc([N+](=O)[O-])cc1C=Nn1c(=O)[nH]c2ccccc2c1=O ZINC000409353161 557080253 /nfs/dbraw/zinc/08/02/53/557080253.db2.gz HOCXTJZFDMVIDU-UHFFFAOYSA-N 0 0 441.403 3.343 40 30 IGEBRN N#CCOc1c(Cl)cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc1Br ZINC000409357375 557084841 /nfs/dbraw/zinc/08/48/41/557084841.db2.gz IXGGMSYAUUKXPE-UHFFFAOYSA-N 0 0 433.649 3.303 40 30 IGEBRN C=C1[C@@]23C(=O)O[C@@H](C)[C@]2(O)C(=O)O[C@]1(C)C[C@@H]1[C@]2(C)C=CC(=O)C(C)(C)[C@@H]2CC[C@@]13C ZINC000604374034 557121570 /nfs/dbraw/zinc/12/15/70/557121570.db2.gz UMFFFZYNWRZWJU-KBQBSWKKSA-N 0 0 428.525 3.129 40 30 biogenic,in-vitro IGEBRN C=CCN1C(=O)[C@@H]2[C@H]3C=Cc4cc(Br)ccc4N3[C@H](C(=O)C(C)(C)C)[C@H]2C1=O ZINC000101232363 557122555 /nfs/dbraw/zinc/12/25/55/557122555.db2.gz MDZHGXRGYUZIAU-BDXSIMOUSA-N 0 0 443.341 3.436 40 30 IGEBRN CCC[C@@H]1S/C(=N/N=C/c2cccc(OS(=O)(=O)c3ccc(C)cc3)c2)NC1=O ZINC000006173059 557147504 /nfs/dbraw/zinc/14/75/04/557147504.db2.gz LZBYWKKPYWOCKQ-LANLRWRYSA-N 0 0 431.539 3.484 40 30 IGEBRN Cc1cc(Nc2nc(C(=O)NCc3ccco3)cs2)nc([C@@H]2CCCN(CC#N)C2)n1 ZINC000585293587 557232269 /nfs/dbraw/zinc/23/22/69/557232269.db2.gz JHRURNWZDGZLGA-OAHLLOKOSA-N 0 0 437.529 3.211 40 30 IGEBRN CCN1C(=O)[C@@H](CC(=O)Nc2ccc(C)cc2)S/C1=N/S(=O)(=O)c1ccc(F)cc1 ZINC000100972651 557280273 /nfs/dbraw/zinc/28/02/73/557280273.db2.gz QXAQWWQWYHUFON-LRWZUSMTSA-N 0 0 449.529 3.172 40 30 IGEBRN O=C(/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1Cl)C1CC1 ZINC000101060630 557282020 /nfs/dbraw/zinc/28/20/20/557282020.db2.gz KROTXHSGEACMDF-INGRWJPNSA-N 0 0 449.779 3.114 40 30 IGEBRN O=C(COc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1 ZINC000101300910 557286044 /nfs/dbraw/zinc/28/60/44/557286044.db2.gz AFXGFICXEYNRNO-SFEXGQDGSA-N 0 0 436.942 3.020 40 30 IGEBRN Cc1ccc(CN2/C(=N\C(=O)CCc3ccccc3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000101301915 557286320 /nfs/dbraw/zinc/28/63/20/557286320.db2.gz NNTWBQMKOSSZPN-SBONIWPVSA-N 0 0 428.579 3.225 40 30 IGEBRN COc1cc(OC)c(N2/C(=N\C(=O)C(C)(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1Cl ZINC000101310082 557288149 /nfs/dbraw/zinc/28/81/49/557288149.db2.gz PWLTVUOCYDOUHY-RANSDVRYSA-N 0 0 446.978 3.005 40 30 IGEBRN Cc1ccc(N2/C(=N\C(=O)CCc3ccccc3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1F ZINC000101314703 557289747 /nfs/dbraw/zinc/28/97/47/557289747.db2.gz POIAHPXMURGOAB-FZVFMAQTSA-N 0 0 432.542 3.368 40 30 IGEBRN O=C(/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)c(C(F)(F)F)c1)C1CC1 ZINC000101316837 557290494 /nfs/dbraw/zinc/29/04/94/557290494.db2.gz UFXQPBCUOJFEMX-PXHRADQGSA-N 0 0 438.880 3.370 40 30 IGEBRN COc1ccccc1CC(=O)N=C1S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(C)c(C)c1 ZINC000101318266 557291229 /nfs/dbraw/zinc/29/12/29/557291229.db2.gz NUTWQRRXSKIULU-NSUIDEHESA-N 0 0 444.578 3.156 40 30 IGEBRN CCCCCCCn1c(=O)c2c(nc3n2CCN3c2ccc(OCC)cc2)n(C)c1=O ZINC000101462304 557292985 /nfs/dbraw/zinc/29/29/85/557292985.db2.gz PLOTVFQBQRKHLS-UHFFFAOYSA-N 0 0 425.533 3.418 40 30 IGEBRN CCOc1cc([C@@H]2c3c(=O)[nH]c(N4CCCCC4)nc3NC3=C2C(=O)CCC3)ccc1O ZINC000102330247 557301067 /nfs/dbraw/zinc/30/10/67/557301067.db2.gz NRCVAIQLJPYLIJ-IBGZPJMESA-N 0 0 436.512 3.429 40 30 IGEBRN CN1C(=O)C(=Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)S/C1=N/c1nccs1 ZINC000102747076 557307150 /nfs/dbraw/zinc/30/71/50/557307150.db2.gz ANODLYAEGQEEHU-LJLXHGTCSA-N 0 0 426.479 3.402 40 30 IGEBRN C=CCSc1nnc(NC(=O)[C@H](CC)N(c2ccc(C)cc2)S(C)(=O)=O)s1 ZINC000223699850 557344479 /nfs/dbraw/zinc/34/44/79/557344479.db2.gz ANWLFQXKYHURGO-AWEZNQCLSA-N 0 0 426.589 3.308 40 30 IGEBRN N#C[C@]1(C(N)=O)[C@H]2C=Cc3cc(F)ccc3N2[C@H](C(=O)c2ccccc2)[C@H]1c1ccncc1 ZINC000033821886 557377314 /nfs/dbraw/zinc/37/73/14/557377314.db2.gz NWJZFSKIYHAFQR-ONJIFJTESA-N 0 0 438.462 3.467 40 30 IGEBRN Cc1cc(S(=O)(=O)N2CCCC2)ccc1OCC(=O)Nc1ccc(C2(C#N)CC2)cc1 ZINC000222773994 557385337 /nfs/dbraw/zinc/38/53/37/557385337.db2.gz NAMHVDQCUPBZMQ-UHFFFAOYSA-N 0 0 439.537 3.352 40 30 IGEBRN N#Cc1cccc(NC(=O)COc2ccc(S(=O)(=O)NCCc3ccccc3)cc2)c1 ZINC000222635333 568655712 /nfs/dbraw/zinc/65/57/12/568655712.db2.gz KMNMZTYPJFPCOR-UHFFFAOYSA-N 0 0 435.505 3.097 40 30 IGEBRN CC[C@@H](OC(=O)[C@@H](CCSC)NC(C)=O)C(=O)Nc1sc2c(c1C#N)CCCC2 ZINC000015188042 568732201 /nfs/dbraw/zinc/73/22/01/568732201.db2.gz OWZFTXPIJNSVIY-HZPDHXFCSA-N 0 0 437.587 3.017 40 30 IGEBRN C=CCOc1cc2c(ccc1=O)-c1c(cc(OC)c(OC)c1OC)CC[C@@H]2NC(C)=O ZINC000001868275 568834306 /nfs/dbraw/zinc/83/43/06/568834306.db2.gz SQRXXHUEVDHZGY-SFHVURJKSA-N 0 0 425.481 3.428 40 30 IGEBRN C=CCNC(=O)[C@]1(Cc2cccc(-c3ccncc3)c2)CCCN(C(=O)c2cnccn2)C1 ZINC000019015842 568853028 /nfs/dbraw/zinc/85/30/28/568853028.db2.gz RPPUOKMTQQXVEG-SANMLTNESA-N 0 0 441.535 3.306 40 30 IGEBRN C=CCN1CCN(C(=O)c2ccnn2C)C[C@@H](Cc2ccc(-c3cccs3)cc2)C1=O ZINC000019289149 568853794 /nfs/dbraw/zinc/85/37/94/568853794.db2.gz ODEQUUXMLPJPHA-HXUWFJFHSA-N 0 0 434.565 3.478 40 30 IGEBRN C#CCNC(=O)[C@]1(Cc2ccccc2-c2cccnc2)CCN(C(=O)c2c(C)noc2C)C1 ZINC000019579802 568854479 /nfs/dbraw/zinc/85/44/79/568854479.db2.gz OOVYKMOYBZEBLU-SANMLTNESA-N 0 0 442.519 3.178 40 30 IGEBRN C=CCN(c1ccc(C(=O)NCc2nc(-c3ccc(Cl)cc3)no2)cc1)S(C)(=O)=O ZINC000218393824 568883804 /nfs/dbraw/zinc/88/38/04/568883804.db2.gz XIGXMEQPZWLPRL-UHFFFAOYSA-N 0 0 446.916 3.272 40 30 IGEBRN C=CCNC(=O)C1(Cc2cccc(-c3cncnc3)c2)CCN(C(=O)c2cccnc2)CC1 ZINC000257298965 568922082 /nfs/dbraw/zinc/92/20/82/568922082.db2.gz ROCHWZSSVGDKRF-UHFFFAOYSA-N 0 0 441.535 3.306 40 30 IGEBRN C=CCn1c(CNC(=O)c2ccccc2F)nnc1SCC(=O)N[C@@H]1CCCC[C@@H]1C ZINC000033412867 569244028 /nfs/dbraw/zinc/24/40/28/569244028.db2.gz ICCKMRSNHSVWQU-MAUKXSAKSA-N 0 0 445.564 3.320 40 30 IGEBRN COc1cc(/C=N/NS(=O)(=O)c2ccccc2)ccc1OCc1ccc([N+](=O)[O-])cc1 ZINC000058633714 569249728 /nfs/dbraw/zinc/24/97/28/569249728.db2.gz KYHGWUYVQKDZRU-HYARGMPZSA-N 0 0 441.465 3.495 40 30 IGEBRN C=CCOc1ccc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc1OCC ZINC000108268159 569252957 /nfs/dbraw/zinc/25/29/57/569252957.db2.gz CQCMWFSAXGQGMX-WJDWOHSUSA-N 0 0 426.425 3.123 40 30 IGEBRN CCNC(=S)N/N=C/c1cc(Cl)c(OCC(=O)Nc2ccc(F)cc2)c(OC)c1 ZINC000108286811 569262522 /nfs/dbraw/zinc/26/25/22/569262522.db2.gz IXPUVNIYHPIGOX-AUEPDCJTSA-N 0 0 438.912 3.323 40 30 IGEBRN CN1CCc2c(C#N)c(NC(=O)CSc3nnc(Cc4ccccc4)o3)sc2C1 ZINC000408581998 569286333 /nfs/dbraw/zinc/28/63/33/569286333.db2.gz KTRRUVXHHCDNGM-UHFFFAOYSA-N 0 0 425.539 3.312 40 30 IGEBRN CCOc1ccc(S(=O)(=O)Oc2cccc(/C=N/N=C3/NC(=O)C(C)(C)S3)c2)cc1 ZINC000009090624 569293717 /nfs/dbraw/zinc/29/37/17/569293717.db2.gz MJFHPHAQMVPTPE-FYJGNVAPSA-N 0 0 447.538 3.185 40 30 IGEBRN COc1cc2c(cc1OC)[C@@H]1c3ccccc3[C@H]2c2c1c(=C(C#N)C#N)ccc2=C(C#N)C#N ZINC000013407206 569315420 /nfs/dbraw/zinc/31/54/20/569315420.db2.gz GHCDBMNVTYBYAL-WMPKNSHKSA-N 0 0 440.462 3.087 40 30 IGEBRN COc1ccc(OC)c2c1[C@@H]1c3ccccc3[C@H]2c2c1c(=C(C#N)C#N)ccc2=C(C#N)C#N ZINC000013407210 569315446 /nfs/dbraw/zinc/31/54/46/569315446.db2.gz KVYMRGZPKXEKII-WMPKNSHKSA-N 0 0 440.462 3.087 40 30 IGEBRN COc1ccc([C@@H]2[C@H](S(=O)(=O)c3ccccc3)[C@]2(C=O)NC(=O)OC(C)(C)C)cc1 ZINC000218101996 569456343 /nfs/dbraw/zinc/45/63/43/569456343.db2.gz NGYYHPALEMLBEG-XQBPLPMBSA-N 0 0 431.510 3.097 40 30 IGEBRN N#Cc1cccc(NC(=O)O[C@@H]2CO[C@@H]3[C@@H](Nc4nccc(-c5ccccc5)n4)CO[C@H]23)c1 ZINC000005434051 291360935 /nfs/dbraw/zinc/36/09/35/291360935.db2.gz ZQRPNUTVUQDNQE-DXBBTUNJSA-N 0 0 443.463 3.211 40 30 biogenic,in-vitro IGEBRN N#Cc1ccccc1S(=O)(=O)N1C[C@@H]2C[C@H](C1)c1c(-c3ccccc3)ccc(=O)n1C2 ZINC000004258807 291360976 /nfs/dbraw/zinc/36/09/76/291360976.db2.gz OEYNDOCXAJWGST-FXAWDEMLSA-N 0 0 431.517 3.195 40 30 biogenic,in-vitro IGEBRN C=CC/N=c1\scc(-c2ccc(O)c(C(N)=O)c2)n1/N=C/c1cc(OC)ccc1OC ZINC000013139014 518684213 /nfs/dbraw/zinc/68/42/13/518684213.db2.gz BFNBGAKFAOZZJW-PLGLAXGTSA-N 0 0 438.509 3.007 40 30 IGEBRN C=CCN(C(=O)CNC(=O)c1cccs1)[C@@H](C(=O)NC1CCCC1)c1cccs1 ZINC000013506145 518731457 /nfs/dbraw/zinc/73/14/57/518731457.db2.gz KJZPKPBMJZMFOV-LJQANCHMSA-N 0 0 431.583 3.354 40 30 IGEBRN C=CCN(Cc1ccc(C(=O)Nc2ccccc2C(N)=O)cc1)S(=O)(=O)c1ccccc1 ZINC000224474392 518778130 /nfs/dbraw/zinc/77/81/30/518778130.db2.gz FUNWNAXWHKXHAK-UHFFFAOYSA-N 0 0 449.532 3.415 40 30 IGEBRN C=CCN1C[C@H](C(=O)N2CCCC[C@H]2c2cc3nc(CC)cc(C(F)(F)F)n3n2)CC1=O ZINC000012230204 518871646 /nfs/dbraw/zinc/87/16/46/518871646.db2.gz PZVMPQPYPPHZHR-PBHICJAKSA-N 0 0 449.477 3.399 40 30 IGEBRN C=CCNC(=O)c1ccccc1NC(=O)[C@H](CC)N(c1cc(C)cc(C)c1)S(C)(=O)=O ZINC000220569657 518941796 /nfs/dbraw/zinc/94/17/96/518941796.db2.gz HZYAXOCIZSGPFZ-NRFANRHFSA-N 0 0 443.569 3.403 40 30 IGEBRN C=CCNc1nc(N2CCN(c3ncccn3)CC2)nc2c1C(=O)C[C@H](c1ccccc1)C2 ZINC000020801864 518964129 /nfs/dbraw/zinc/96/41/29/518964129.db2.gz JTBMSPKRYCWFBT-LJQANCHMSA-N 0 0 441.539 3.104 40 30 IGEBRN C=CCSc1nnc(NC(=O)CN(C)S(=O)(=O)c2ccc3ccccc3c2)s1 ZINC000022400536 519084728 /nfs/dbraw/zinc/08/47/28/519084728.db2.gz JSGZOPHLDYHJHQ-UHFFFAOYSA-N 0 0 434.568 3.229 40 30 IGEBRN C=CCSc1nnc(NC(=O)[C@@H](CC)N(c2cccc(OC)c2)S(C)(=O)=O)s1 ZINC000225871722 519089544 /nfs/dbraw/zinc/08/95/44/519089544.db2.gz YGYUVINIGQSPCW-CQSZACIVSA-N 0 0 442.588 3.008 40 30 IGEBRN CCCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1 ZINC000032635131 519905498 /nfs/dbraw/zinc/90/54/98/519905498.db2.gz LGSZJGNNXVBJIU-KRGDBVFUSA-N 0 0 431.377 3.241 40 30 IGEBRN CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000033834258 520210923 /nfs/dbraw/zinc/21/09/23/520210923.db2.gz ZBOHYJTWBWRBEC-JLBUNGTFSA-N 0 0 442.468 3.161 40 30 IGEBRN CCC[C@H]1S/C(=N/N=C/c2cccc(OS(=O)(=O)c3ccc(C)cc3)c2)NC1=O ZINC000013306186 521255650 /nfs/dbraw/zinc/25/56/50/521255650.db2.gz LZBYWKKPYWOCKQ-KOMLCTQHSA-N 0 0 431.539 3.484 40 30 IGEBRN COc1cc2cc(C#N)c(SCC(=O)N3CC(=O)Nc4ccccc43)nc2cc1OC ZINC000035289642 523056838 /nfs/dbraw/zinc/05/68/38/523056838.db2.gz RUUQBZIMLXQEIT-UHFFFAOYSA-N 0 0 434.477 3.201 40 30 IGEBRN C[C@@H]1CCCN(S(=O)(=O)c2ccc(-c3nc(C#N)c(N4C[C@@H](C)O[C@@H](C)C4)o3)cc2)C1 ZINC000036627859 524242034 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YOUFKGUSCCVDFA-GMVOTWDCSA-N 0 0 427.497 3.261 40 30 IGEBRN COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC(C)C)[C@@H]2c1ccccc1OC ZINC000004454161 555995310 /nfs/dbraw/zinc/99/53/10/555995310.db2.gz COWAPAUNJGZORY-VIZZQPHQSA-N 0 0 427.497 3.260 40 30 IGEBRN COc1cc(I)cc(CN=Nc2ccc([N+](=O)[O-])cn2)c1OC ZINC000408749808 556231365 /nfs/dbraw/zinc/23/13/65/556231365.db2.gz JAUROPUYECNVAG-IDUWFGFVSA-N 0 0 428.186 3.058 40 30 IGEBRN Cc1cccc(CC(=O)N=C2S[C@H]3CS(=O)(=O)C[C@H]3N2c2ccccc2Cl)c1 ZINC000032502595 556538341 /nfs/dbraw/zinc/53/83/41/556538341.db2.gz JIUVVTOONGDCFR-SCQYRGFBSA-N 0 0 434.970 3.493 40 30 IGEBRN Cc1ccc(CC(=O)N=C2S[C@H]3CS(=O)(=O)C[C@@H]3N2c2ccccc2Cl)cc1 ZINC000032502598 556538394 /nfs/dbraw/zinc/53/83/94/556538394.db2.gz JWGIVHXZASZMKP-QNWGQDPCSA-N 0 0 434.970 3.493 40 30 IGEBRN Cc1ccc(CC(=O)N=C2S[C@@H]3CS(=O)(=O)C[C@@H]3N2Cc2ccccc2Cl)cc1 ZINC000032503749 556538742 /nfs/dbraw/zinc/53/87/42/556538742.db2.gz NNYQRHIBNIWADQ-YMYHBSLRSA-N 0 0 448.997 3.488 40 30 IGEBRN Cc1cccc(CC(=O)N=C2S[C@H]3CS(=O)(=O)C[C@H]3N2c2cc(C)cc(C)c2)c1 ZINC000032505479 556538926 /nfs/dbraw/zinc/53/89/26/556538926.db2.gz VAWIRAQJSLGBOG-SBONIWPVSA-N 0 0 428.579 3.456 40 30 IGEBRN Cc1cccc(CC(=O)N=C2S[C@H]3CS(=O)(=O)C[C@H]3N2c2cccc(C)c2C)c1 ZINC000032506128 556539327 /nfs/dbraw/zinc/53/93/27/556539327.db2.gz KOFWYFNSHUOUPA-SBONIWPVSA-N 0 0 428.579 3.456 40 30 IGEBRN CCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)c(C(F)(F)F)c1 ZINC000032639444 556543858 /nfs/dbraw/zinc/54/38/58/556543858.db2.gz CYAUAGKGMYCPRG-FTOQEHEOSA-N 0 0 426.869 3.370 40 30 IGEBRN C=CCN(c1ccc(C(=O)Nc2ccc(C(N)=O)cc2)cc1)S(=O)(=O)c1ccccc1 ZINC000224377603 556621975 /nfs/dbraw/zinc/62/19/75/556621975.db2.gz MALAIJJSWFXKTC-UHFFFAOYSA-N 0 0 435.505 3.419 40 30 IGEBRN CCOC(=O)[C@@H](Nc1ccc(C)cc1)[C@@]1(O)OC(c2ccc(Br)cc2)=CC1=O ZINC000016682182 556624538 /nfs/dbraw/zinc/62/45/38/556624538.db2.gz LEOQLRLOUHIZHD-CTNGQTDRSA-N 0 0 446.297 3.430 40 30 IGEBRN C=CCN(Cc1ccc(C(=O)NCCCOC)cc1)S(=O)(=O)c1ccc(Cl)cc1 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LSNPVDCVSATOCW-ZHZULCJRSA-N 0 0 438.505 3.408 40 30 IGEBRN C#CCOc1c(Cl)cc(/C=C2\SC(=O)N(CC(=O)NCCCC)C2=O)cc1OC ZINC000409216716 557011628 /nfs/dbraw/zinc/01/16/28/557011628.db2.gz KOCZWLJIOZJBTQ-WJDWOHSUSA-N 0 0 436.917 3.313 40 30 IGEBRN NC(=O)COc1c(C=Nn2c(=O)c3ccccc3nc2C2CCCCC2)cccc1[N+](=O)[O-] ZINC000409281110 557046765 /nfs/dbraw/zinc/04/67/65/557046765.db2.gz KJEHMTOXUGSTOS-UHFFFAOYSA-N 0 0 449.467 3.099 40 30 IGEBRN C#CCOc1ccc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1OC ZINC000409285454 557049443 /nfs/dbraw/zinc/04/94/43/557049443.db2.gz NWJCETHIZZWIQP-UHFFFAOYSA-N 0 0 426.270 3.370 40 30 IGEBRN COc1cccc(C=Nn2c(=O)c3ccccc3nc2C2CCCCC2)c1OCC(N)=O ZINC000409297682 557054636 /nfs/dbraw/zinc/05/46/36/557054636.db2.gz UWVVTVXMXOQPCS-UHFFFAOYSA-N 0 0 434.496 3.199 40 30 IGEBRN C=CCn1c(SCC(=O)Nc2nccs2)nnc1[C@H](C)NC(=O)c1cccc(C)c1 ZINC000409343681 557071025 /nfs/dbraw/zinc/07/10/25/557071025.db2.gz FVGKLEKAIVDBFI-AWEZNQCLSA-N 0 0 442.570 3.451 40 30 IGEBRN O=C(COc1cccc(C=Nn2c(=O)[nH]c3ccccc3c2=O)c1)Nc1ccccc1F ZINC000409346633 557074969 /nfs/dbraw/zinc/07/49/69/557074969.db2.gz PCKRZRAHHVWVKZ-UHFFFAOYSA-N 0 0 432.411 3.141 40 30 IGEBRN C=CCOc1c(Br)cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc1OC ZINC000409354878 557081109 /nfs/dbraw/zinc/08/11/09/557081109.db2.gz BSELFYCXLBFWFU-UHFFFAOYSA-N 0 0 430.258 3.320 40 30 IGEBRN C#CCOc1c(Br)cc(Cl)cc1C=Nn1c(=O)[nH]c2ccccc2c1=O ZINC000409355348 557081354 /nfs/dbraw/zinc/08/13/54/557081354.db2.gz BOCCZGYRNDUSSF-UHFFFAOYSA-N 0 0 432.661 3.412 40 30 IGEBRN CCOC(=O)[C@H](C)Oc1ccc2ccccc2c1C=Nn1c(=O)[nH]c2ccccc2c1=O ZINC000409356944 557084482 /nfs/dbraw/zinc/08/44/82/557084482.db2.gz IBOVMMUPVXDYOR-HNNXBMFYSA-N 0 0 431.448 3.468 40 30 IGEBRN NC(=O)C(=NNc1ccccc1Cl)C1=NC(=O)/C(=N/Nc2ccccc2Cl)S1 ZINC000100420707 557260456 /nfs/dbraw/zinc/26/04/56/557260456.db2.gz SBIMSFZOQGCQDV-JCXKVVHJSA-N 0 0 435.296 3.344 40 30 IGEBRN Cc1cc(Br)cc(C)c1N1/C(=N\C(=O)C(C)C)S[C@H]2CS(=O)(=O)C[C@@H]21 ZINC000101055917 557281837 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430.549 3.478 40 30 IGEBRN C=CCN1CCN(C(=O)c2ccncc2)C[C@H](Cc2cccc(-c3ccncc3)c2)C1=O ZINC000019015548 568853165 /nfs/dbraw/zinc/85/31/65/568853165.db2.gz GEWWEZDDOZZEIW-DEOSSOPVSA-N 0 0 426.520 3.473 40 30 IGEBRN C=CCN1CCN(C(=O)Cc2cccnc2)C[C@H](Cc2ccc(-c3ccncc3)cc2)C1=O ZINC000019015340 568853180 /nfs/dbraw/zinc/85/31/80/568853180.db2.gz RFGHDSBBFCCHRY-VWLOTQADSA-N 0 0 440.547 3.402 40 30 IGEBRN C=CCNC(=O)[C@@]1(Cc2ccccc2-c2cccnc2)CCCN(C(=O)[C@H]2CCCO2)C1 ZINC000019015762 568853387 /nfs/dbraw/zinc/85/33/87/568853387.db2.gz HOYMOKRURSTTSR-ZEQKJWHPSA-N 0 0 433.552 3.381 40 30 IGEBRN C=CCN1CCN(C(=O)c2nccn2C)C[C@H](Cc2cccc(-c3ccccc3)c2)C1=O ZINC000019291157 568853525 /nfs/dbraw/zinc/85/35/25/568853525.db2.gz HKECGJDOEXUAQE-QHCPKHFHSA-N 0 0 428.536 3.416 40 30 IGEBRN C=CCN1c2cc(OC)c(OC)cc2C(C)=C(C(=O)NCc2ccc(F)cc2)S1(=O)=O ZINC000219197673 568884823 /nfs/dbraw/zinc/88/48/23/568884823.db2.gz PHGUCDHMQCGLSO-UHFFFAOYSA-N 0 0 446.500 3.226 40 30 IGEBRN C=CCN1CCN(C(=O)[C@H](C)n2nccc2C)[C@@H](Cc2ccc(-c3ccncc3)cc2)C1=O ZINC000257325463 568922121 /nfs/dbraw/zinc/92/21/21/568922121.db2.gz WSZYYUPVLLYVEH-RDPSFJRHSA-N 0 0 443.551 3.283 40 30 IGEBRN C=CCOC(=O)[C@@H]1[C@@H](c2ccc(N(CC)CC)cc2)[C@H](C(=O)OCC=C)C(=O)C[C@]1(C)O ZINC000249838636 569207731 /nfs/dbraw/zinc/20/77/31/569207731.db2.gz RQBVKAZBECYOFU-MTQWNXOMSA-N 0 0 443.540 3.031 40 30 IGEBRN CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccccc1[N+](=O)[O-] ZINC000019635732 569217387 /nfs/dbraw/zinc/21/73/87/569217387.db2.gz YVIYASXQOCHWKN-OYYNGEPBSA-N 0 0 442.468 3.161 40 30 IGEBRN C[C@@](O)(CC(=O)Nc1ccc(C#N)c(C(F)(F)F)c1)S(=O)(=O)c1ccc(F)cc1 ZINC000409444112 569287613 /nfs/dbraw/zinc/28/76/13/569287613.db2.gz WPKZFDXVQDWXKM-KRWDZBQOSA-N 0 0 430.379 3.227 40 30 IGEBRN N#Cc1cc2c(=O)n3ccccc3nc2n(Cc2ccccc2)/c1=N/C(=O)c1ccccc1 ZINC000009090324 569293714 /nfs/dbraw/zinc/29/37/14/569293714.db2.gz ORNMGBPZMLPKAS-BYNJWEBRSA-N 0 0 431.455 3.310 40 30 IGEBRN C=CCSc1n[n+]2c(c(=O)[n-]1)-c1ccccc1N(C(C)=O)[C@@H]2c1ccc2c(c1)OCO2 ZINC000261361860 569315616 /nfs/dbraw/zinc/31/56/16/569315616.db2.gz BIMTUKRWNNFPAH-NRFANRHFSA-O 0 0 435.485 3.057 40 30 IGEBRN COC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](c3cccs3)C2)[C@H]1c1cccnc1 ZINC000019857951 569330762 /nfs/dbraw/zinc/33/07/62/569330762.db2.gz VXHDNWGFOLWMBG-CCKFTAQKSA-N 0 0 438.505 3.077 40 30 IGEBRN N#Cc1cccc(-c2ccc3n(c2=O)C[C@H]2C[C@@H]3CN(S(=O)(=O)c3ccccc3)C2)c1 ZINC000005413581 291360835 /nfs/dbraw/zinc/36/08/35/291360835.db2.gz RPQIHDLXGMNVJS-AZUAARDMSA-N 0 0 431.517 3.195 40 30 biogenic,in-vitro IGEBRN C=CC/N=c1\scc(-c2ccc(O)c(C(N)=O)c2)n1/N=C/c1cccc(OC)c1OC ZINC000013138194 518684846 /nfs/dbraw/zinc/68/48/46/518684846.db2.gz HJDRKXSIJYUBJU-PLGLAXGTSA-N 0 0 438.509 3.007 40 30 IGEBRN C=CCN(C(=O)CNC(=O)c1cccs1)[C@H](C(=O)NC1CCCC1)c1cccs1 ZINC000013506146 518732432 /nfs/dbraw/zinc/73/24/32/518732432.db2.gz KJZPKPBMJZMFOV-IBGZPJMESA-N 0 0 431.583 3.354 40 30 IGEBRN C=CCNC(=O)c1ccccc1NC(=O)[C@H](CC)N(c1ccc(Cl)cc1)S(C)(=O)=O ZINC000013686294 518941471 /nfs/dbraw/zinc/94/14/71/518941471.db2.gz XFQSZTUVKXEBPP-IBGZPJMESA-N 0 0 449.960 3.439 40 30 IGEBRN C=CCOc1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(OC)cc3)C2)cc1 ZINC000013677661 519040030 /nfs/dbraw/zinc/04/00/30/519040030.db2.gz GVRMKUUJMXOWGE-KRWDZBQOSA-N 0 0 430.526 3.299 40 30 IGEBRN C=CCOc1ccc([C@H]2NC(=O)N[C@](O)(C(F)(F)F)C2=C(O)c2ccc(F)cc2)cc1 ZINC000012379085 519050030 /nfs/dbraw/zinc/05/00/30/519050030.db2.gz UPGCDXJJHFSKMR-SQGPQFPESA-N 0 0 438.377 3.494 40 30 IGEBRN CC(=O)O[C@@H]1C[C@](O)(C(C)C)[C@@H]2[C@H](OC(=O)c3ccc(O)cc3)C=C(C)C(=O)C[C@@]12C ZINC000035271687 519757526 /nfs/dbraw/zinc/75/75/26/519757526.db2.gz SSFXFPCIUUFGJD-VVBFRCHSSA-N 0 0 430.497 3.182 40 30 biogenic,in-vitro IGEBRN CCCC(=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 ZINC000022129832 519880890 /nfs/dbraw/zinc/88/08/90/519880890.db2.gz YZNQMPPBWQTLFJ-DXBANJRESA-N 0 0 432.557 3.133 40 30 IGEBRN CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@@H](C)C2)[C@@H]1c1cccc(OC)c1 ZINC000035402094 520503235 /nfs/dbraw/zinc/50/32/35/520503235.db2.gz SHYUYFLURHUERK-CYFNAFFESA-N 0 0 427.497 3.261 40 30 IGEBRN CCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cc(C(F)(F)F)ccc1Cl ZINC000101311084 521067681 /nfs/dbraw/zinc/06/76/81/521067681.db2.gz ISENVSQBVQMUBI-FTOQEHEOSA-N 0 0 426.869 3.370 40 30 IGEBRN COC(=O)/C(=N/[C@@]1(C)OC(C)=C(C(=O)OC)[C@@H]1c1ccc(Cl)cc1Cl)C(C)=O ZINC000104808210 522740771 /nfs/dbraw/zinc/74/07/71/522740771.db2.gz VZJQYXAFDYXKFG-PTCCIKDKSA-N 0 0 428.268 3.473 40 30 IGEBRN COc1cc(OC)c(N2/C(=N\C(=O)CC(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1Cl ZINC000101310188 522796243 /nfs/dbraw/zinc/79/62/43/522796243.db2.gz XZAFSOGSPXWRSD-CULMNYCNSA-N 0 0 446.978 3.005 40 30 IGEBRN COc1ccc(CCN2C(=O)C(O)=C(C(C)=O)[C@H]2c2ccc(OC)c(OC)c2)cc1OC ZINC000000902937 523943772 /nfs/dbraw/zinc/94/37/72/523943772.db2.gz JACIFTCYTJAYNH-JOCHJYFZSA-N 0 0 441.480 3.248 40 30 IGEBRN 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(O)c1 ZINC000020562051 524008399 /nfs/dbraw/zinc/00/83/99/524008399.db2.gz LWPJFHKWOYSMKW-OCCRYCDCSA-N 0 0 427.497 3.347 40 30 IGEBRN COc1cccc([C@@H]2c3c(=O)[nH]c(N4CCCCC4)nc3NC3=C2C(=O)CCC3)c1OC ZINC000022607067 524135602 /nfs/dbraw/zinc/13/56/02/524135602.db2.gz ATSDFFSWAHCRML-SFHVURJKSA-N 0 0 436.512 3.342 40 30 IGEBRN Cc1ccc(CC(=O)N=C2S[C@H]3CS(=O)(=O)C[C@H]3N2c2ccc(C)c(C)c2)cc1 ZINC000032508300 524244038 /nfs/dbraw/zinc/24/40/38/524244038.db2.gz ZEAJAWFYGPVCGB-SBONIWPVSA-N 0 0 428.579 3.456 40 30 IGEBRN COc1ccc(OC)c([C@@H]2c3c(=O)[nH]c(N4CCCCC4)nc3NC3=C2C(=O)CCC3)c1 ZINC000022607071 524899524 /nfs/dbraw/zinc/89/95/24/524899524.db2.gz OJLCAFVCTGNRSO-IBGZPJMESA-N 0 0 436.512 3.342 40 30 IGEBRN N#C[C@]1(C(N)=O)[C@H]2C=Cc3ccccc3N2[C@H](C(=O)c2ccc(F)cc2)[C@@H]1c1cccnc1 ZINC000012377401 526514815 /nfs/dbraw/zinc/51/48/15/526514815.db2.gz ZFYUPPFFOBSGIC-KSZLKVKMSA-N 0 0 438.462 3.467 40 30 IGEBRN N#Cc1cc2cc3c(cc2nc1NCCNC(=O)c1ccc(Br)cc1)OCO3 ZINC000035311344 526580834 /nfs/dbraw/zinc/58/08/34/526580834.db2.gz XTLDLTCMYBQRBO-UHFFFAOYSA-N 0 0 439.269 3.440 40 30 IGEBRN NC(=NN=Cc1ccc(Br)cc1)Sc1cc(O)n(-c2ccccc2)c1O ZINC000006565994 526800786 /nfs/dbraw/zinc/80/07/86/526800786.db2.gz OGGMXGLCXSTGRE-FPQGOQEYSA-N 0 0 431.315 3.163 40 30 IGEBRN COc1ccc(NC(=O)[C@H]2CC(=O)N/C(=N/N=C(\C)c3ccc(OC)cc3)S2)cc1 ZINC000009059176 555508135 /nfs/dbraw/zinc/50/81/35/555508135.db2.gz DOAIOYAIQIGIEF-QJTDOHDFSA-N 0 0 426.498 3.044 40 30 IGEBRN CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccccc1OCC ZINC000000816119 555562495 /nfs/dbraw/zinc/56/24/95/555562495.db2.gz YOUFKGUSCCVDFA-MJWYBRSISA-N 0 0 427.497 3.261 40 30 IGEBRN NC(=S)N/N=C/c1ccc(OC(=O)COc2cc(Cl)c(Cl)cc2Cl)cn1 ZINC000001731497 555711173 /nfs/dbraw/zinc/71/11/73/555711173.db2.gz RVBSAHUEAWPHMO-IGCPIRJNSA-N 0 0 433.704 3.193 40 30 IGEBRN O=C(ON1C(=O)CCC1=O)[C@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 ZINC000002539230 555786446 /nfs/dbraw/zinc/78/64/46/555786446.db2.gz JZBHVBQPWXZALQ-HXUWFJFHSA-N 0 0 434.448 3.007 40 30 IGEBRN CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(C)c([N+](=O)[O-])c1 ZINC000003631454 555941775 /nfs/dbraw/zinc/94/17/75/555941775.db2.gz SPZWUCJBIAZJLF-LWLIDHTLSA-N 0 0 442.468 3.079 40 30 IGEBRN 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)SCF ZINC000004097438 555961946 /nfs/dbraw/zinc/96/19/46/555961946.db2.gz MGNNYOODZCAHBA-GQKYHHCASA-N 0 0 444.515 3.469 40 30 world IGEBRN COc1cc(CN=Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])ccc1OCC(=O)OC(C)C ZINC000408604219 555973643 /nfs/dbraw/zinc/97/36/43/555973643.db2.gz UKGYUKWUMOYVSF-JMIUGGIZSA-N 0 0 432.389 3.288 40 30 IGEBRN CCO[C@]1(C)OCC(=O)[C@]2(CC[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@H](O)C[C@@]32C)O1 ZINC000118916433 556036886 /nfs/dbraw/zinc/03/68/86/556036886.db2.gz NJHZLTMLCXGLPG-XDPXOJGNSA-N 0 0 430.541 3.330 40 30 IGEBRN COc1cc(CN=Nc2nc(Nc3ccc(F)cc3)nc(N(C)C)n2)ccc1OC(C)=O ZINC000408721354 556148417 /nfs/dbraw/zinc/14/84/17/556148417.db2.gz PWZRCWMDZKFUCB-FSJBWODESA-N 0 0 439.451 3.200 40 30 IGEBRN COc1ccc([C@@H]2C(C(C)=O)=C(C)N=c3sc(=Cc4ccccc4Cl)c(=O)n32)cc1 ZINC000408729877 556162666 /nfs/dbraw/zinc/16/26/66/556162666.db2.gz KKDIQBZKADFKAI-PRWBYUBPSA-N 0 0 438.936 3.486 40 30 IGEBRN Cc1ccc(CC(=O)N=C2S[C@H]3CS(=O)(=O)C[C@H]3N2Cc2ccccc2Cl)cc1 ZINC000032503754 556538758 /nfs/dbraw/zinc/53/87/58/556538758.db2.gz NNYQRHIBNIWADQ-FZVFMAQTSA-N 0 0 448.997 3.488 40 30 IGEBRN Cc1cccc(CC(=O)N=C2S[C@H]3CS(=O)(=O)C[C@@H]3N2c2c(C)cccc2C)c1 ZINC000032505721 556539244 /nfs/dbraw/zinc/53/92/44/556539244.db2.gz ONXHMSKYJJQUAH-DGMLXKACSA-N 0 0 428.579 3.456 40 30 IGEBRN Cc1ccc(CC(=O)N=C2S[C@@H]3CS(=O)(=O)C[C@H]3N2c2c(C)cccc2C)cc1 ZINC000032505730 556539283 /nfs/dbraw/zinc/53/92/83/556539283.db2.gz BRFIPQLPJQRVHD-WEIAAZMQSA-N 0 0 428.579 3.456 40 30 IGEBRN Cc1cccc(CC(=O)N=C2S[C@H]3CS(=O)(=O)C[C@H]3N2c2ccc(C)c(F)c2)c1 ZINC000032507412 556539498 /nfs/dbraw/zinc/53/94/98/556539498.db2.gz FMPYNKJFIODCRP-FZVFMAQTSA-N 0 0 432.542 3.287 40 30 IGEBRN Cc1ccc(CC(=O)N=C2S[C@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(C)c(F)c2)cc1 ZINC000032507414 556539510 /nfs/dbraw/zinc/53/95/10/556539510.db2.gz SHODAQAMXGKQLU-SJYAKKJOSA-N 0 0 432.542 3.287 40 30 IGEBRN CC(C)(C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1 ZINC000032506745 556539530 /nfs/dbraw/zinc/53/95/30/556539530.db2.gz UCOVUKAETNHLKD-WBWGMUNBSA-N 0 0 431.377 3.097 40 30 IGEBRN CC(C)CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Br)c1 ZINC000032634571 556543241 /nfs/dbraw/zinc/54/32/41/556543241.db2.gz BYZIFROOJHTJRV-KRGDBVFUSA-N 0 0 431.377 3.097 40 30 IGEBRN CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(C)o1 ZINC000033936344 556569657 /nfs/dbraw/zinc/56/96/57/556569657.db2.gz RCPKNPDCYVEQEE-GIJMVEMTSA-N 0 0 447.553 3.497 40 30 IGEBRN C=CCN(Cc1ccc(C(=O)N2CCN(C)CC2)cc1)S(=O)(=O)c1ccc(Cl)cc1 ZINC000224482330 556630548 /nfs/dbraw/zinc/63/05/48/556630548.db2.gz SWGCDVCTHGJHMK-UHFFFAOYSA-N 0 0 447.988 3.105 40 30 IGEBRN COc1cc(/C=C2\C(=O)N(CCC#N)N=C2c2ccccc2)ccc1OCCOC(C)=O ZINC000013914033 556662150 /nfs/dbraw/zinc/66/21/50/556662150.db2.gz RDIIKZJJKTVNRM-HKWRFOASSA-N 0 0 433.464 3.181 40 30 IGEBRN N#Cc1c(SCC(=O)Nc2cccc(Br)c2)sc2c1[nH]c(=O)[nH]c2=O ZINC000013568746 556697939 /nfs/dbraw/zinc/69/79/39/556697939.db2.gz IWJCMWWLXDSFTM-UHFFFAOYSA-N 0 0 437.300 3.055 40 30 IGEBRN COc1ccc(CCN2C(=O)C(O)=C(C(C)=O)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1OC ZINC000000902834 556742306 /nfs/dbraw/zinc/74/23/06/556742306.db2.gz GQZOTWJXOAINNB-HXUWFJFHSA-N 0 0 426.425 3.139 40 30 IGEBRN C=CCN(C(=O)CNC(=O)c1ccco1)[C@@H](C(=O)NC1CCCCC1)c1ccc(F)cc1 ZINC000004374667 556821504 /nfs/dbraw/zinc/82/15/04/556821504.db2.gz BKAQMQMZEMUUFK-JOCHJYFZSA-N 0 0 441.503 3.353 40 30 IGEBRN C=CCNC(=O)c1ccccc1NC(=O)CCCN(c1ccccc1C)S(C)(=O)=O ZINC000222555223 556879152 /nfs/dbraw/zinc/87/91/52/556879152.db2.gz UQEUZIVLJVPQSX-UHFFFAOYSA-N 0 0 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LNLLUELRTFAAPV-FQEVSTJZSA-N 0 0 427.526 3.216 40 30 IGEBRN C=CCSc1nnc(NC(=O)CN(c2cccc(OC(C)C)c2)S(C)(=O)=O)s1 ZINC000224702466 519086724 /nfs/dbraw/zinc/08/67/24/519086724.db2.gz XJQQKVLZIDRBRU-UHFFFAOYSA-N 0 0 442.588 3.008 40 30 IGEBRN CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@@H](C)C2)[C@H]1c1cccc(OC)c1 ZINC000013567981 520502960 /nfs/dbraw/zinc/50/29/60/520502960.db2.gz SHYUYFLURHUERK-VIZZQPHQSA-N 0 0 427.497 3.261 40 30 IGEBRN CCOC(=O)Cc1csc(NN=C2SC(=CNc3ccccc3)C(=O)N2CC)n1 ZINC000005734100 520908711 /nfs/dbraw/zinc/90/87/11/520908711.db2.gz YFRHPTRPLZLDBS-HZDRARFTSA-N 0 0 431.543 3.480 40 30 IGEBRN CCOc1ccc(S(=O)(=O)Oc2cccc(/C=N/N=C3\NC(=O)[C@H](CC)S3)c2)cc1 ZINC000012488425 521214171 /nfs/dbraw/zinc/21/41/71/521214171.db2.gz CGIBIKYKNGYDOH-LANLRWRYSA-N 0 0 447.538 3.185 40 30 IGEBRN CN(CC(=O)Nc1ccc(C2(C#N)CC2)cc1)S(=O)(=O)c1ccc(Br)cc1 ZINC000226021041 522499806 /nfs/dbraw/zinc/49/98/06/522499806.db2.gz FGPFLQIDGMLPPB-UHFFFAOYSA-N 0 0 448.342 3.263 40 30 IGEBRN COC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](c3cccs3)C2)[C@@H]1c1cccnc1 ZINC000036037531 522884567 /nfs/dbraw/zinc/88/45/67/522884567.db2.gz VXHDNWGFOLWMBG-ZMYBRWDISA-N 0 0 438.505 3.077 40 30 IGEBRN CC[C@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OC(F)(F)F)cc1 ZINC000036638745 523822138 /nfs/dbraw/zinc/82/21/38/523822138.db2.gz NKOGVINBCWFULR-ATQANIKSSA-N 0 0 436.477 3.233 40 30 IGEBRN COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC(C)C)[C@H]2c1ccc(OC)cc1 ZINC000004788185 523943153 /nfs/dbraw/zinc/94/31/53/523943153.db2.gz NOVYKYZGGOZTSQ-CFSSXQINSA-N 0 0 427.497 3.260 40 30 IGEBRN Cc1cccc(C)c1N1C(=NC(=O)Cc2ccc(F)cc2)S[C@H]2CS(=O)(=O)C[C@H]21 ZINC000101309957 524265887 /nfs/dbraw/zinc/26/58/87/524265887.db2.gz PFCXRHZRLDAMSS-SKKDUOPHSA-N 0 0 432.542 3.287 40 30 IGEBRN Cc1cccc(CC(=O)N=C2S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(F)cc2F)c1 ZINC000032505579 524336216 /nfs/dbraw/zinc/33/62/16/524336216.db2.gz DQGZEPUSGNVRBZ-QVYPKILJSA-N 0 0 436.505 3.117 40 30 IGEBRN 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555939775 /nfs/dbraw/zinc/93/97/75/555939775.db2.gz GKMBPFDNLABRQA-NPNVKNKFSA-N 0 0 430.368 3.224 40 30 IGEBRN C=CCNC(=O)CN(c1ccc(OC)c(Cl)c1)S(=O)(=O)c1cc(C)ccc1OC ZINC000408594529 555960784 /nfs/dbraw/zinc/96/07/84/555960784.db2.gz SQPQMKDTFHDFIE-UHFFFAOYSA-N 0 0 438.933 3.163 40 30 IGEBRN CC[C@H](C)Oc1ccccc1C=NNc1nc(Nc2ccccc2)nc(N2CCOCC2)n1 ZINC000408600982 555969579 /nfs/dbraw/zinc/96/95/79/555969579.db2.gz HZZQDAIGTIYEKK-WLXKGNRNSA-N 0 0 447.543 3.497 40 30 IGEBRN CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cccc(OCC)c1 ZINC000004194225 555974962 /nfs/dbraw/zinc/97/49/62/555974962.db2.gz FPNNMCBFQCCFTR-YHJVDBJQSA-N 0 0 427.497 3.261 40 30 IGEBRN C=CCOc1cccc(NC(=O)CN(c2ccc(Br)cc2)S(C)(=O)=O)c1 ZINC000408627909 555998776 /nfs/dbraw/zinc/99/87/76/555998776.db2.gz RJQIVVGKOLWXHW-UHFFFAOYSA-N 0 0 439.331 3.419 40 30 IGEBRN COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@@H]2c1ccc(O)cc1 ZINC000004766627 556010943 /nfs/dbraw/zinc/01/09/43/556010943.db2.gz QAHWZNRFYLUNTD-NQZBTDCJSA-N 0 0 439.508 3.491 40 30 IGEBRN COC(=O)c1ccc(N2C(=O)[C@H]3[C@@H](C2=O)C2(C=O)c4ccccc4C3c3ccccc32)cc1 ZINC000408718817 556138049 /nfs/dbraw/zinc/13/80/49/556138049.db2.gz ADMHOPMSDNOKIK-FPAXGFGJSA-N 0 0 437.451 3.223 40 30 IGEBRN COc1ccccc1N=C1NC(=O)/C(=C/c2ccc(OC(C)=O)c(OC)c2[N+](=O)[O-])S1 ZINC000408720816 556147971 /nfs/dbraw/zinc/14/79/71/556147971.db2.gz DPLOSMORMJUNIM-YBEGLDIGSA-N 0 0 443.437 3.429 40 30 IGEBRN Brc1ccc(C=NNc2nc(Nc3ccccc3)nc(N3CCCC3)n2)o1 ZINC000408728306 556163057 /nfs/dbraw/zinc/16/30/57/556163057.db2.gz ZLTPKKXRIJSHLA-UDWIEESQSA-N 0 0 428.294 3.439 40 30 IGEBRN Cc1cccc(CC(=O)N=C2S[C@H]3CS(=O)(=O)C[C@H]3N2Cc2ccc(Cl)cc2)c1 ZINC000032504034 556538661 /nfs/dbraw/zinc/53/86/61/556538661.db2.gz BBNPIHSPPZVFNF-FZVFMAQTSA-N 0 0 448.997 3.488 40 30 IGEBRN Cc1ccc(CC(=O)N=C2S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2cccc(C)c2C)cc1 ZINC000032506130 556539256 /nfs/dbraw/zinc/53/92/56/556539256.db2.gz NTJJATDLADMPDO-ANUZPMASSA-N 0 0 428.579 3.456 40 30 IGEBRN CCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1c(C)cc(Br)cc1C ZINC000016740986 556634681 /nfs/dbraw/zinc/63/46/81/556634681.db2.gz SQCAAKKINWLAIW-BFESSNOMSA-N 0 0 431.377 3.077 40 30 IGEBRN CCCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)c(C)c1 ZINC000016741035 556634932 /nfs/dbraw/zinc/63/49/32/556634932.db2.gz BUJNLMLLLXBFDB-IAOFPLEJSA-N 0 0 431.377 3.159 40 30 IGEBRN C=CCSc1nnc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(C)cc3)C2)s1 ZINC000225530449 556682713 /nfs/dbraw/zinc/68/27/13/556682713.db2.gz CREHQESWYXEHET-AWEZNQCLSA-N 0 0 438.600 3.164 40 30 IGEBRN C=CCSc1nnc(NC(=O)[C@@H](CC)N(c2ccc(F)cc2)S(C)(=O)=O)s1 ZINC000225882044 556683149 /nfs/dbraw/zinc/68/31/49/556683149.db2.gz PWCWBAHHLZVKIX-CYBMUJFWSA-N 0 0 430.552 3.139 40 30 IGEBRN COc1cc(CN=Nc2nnc3c4ccccc4n(C)c3n2)cc(Br)c1O ZINC000008781245 556719185 /nfs/dbraw/zinc/71/91/85/556719185.db2.gz SJIMRISOPJWQEX-AWQFTUOYSA-N 0 0 427.262 3.439 40 30 IGEBRN C[C@H]1CCCN(S(=O)(=O)c2ccc(-c3nc(C#N)c(NC[C@H]4CCCO4)o3)cc2)C1 ZINC000245229036 556809054 /nfs/dbraw/zinc/80/90/54/556809054.db2.gz LNVOYMCJGOAGKC-DOTOQJQBSA-N 0 0 430.530 3.225 40 30 IGEBRN CCOc1ccc(NC(=NC)S[C@@H]2CC(=O)N(c3ccc(C(=O)[O-])cc3)C2=O)cc1 ZINC000008396188 556841075 /nfs/dbraw/zinc/84/10/75/556841075.db2.gz KFDSDNHIFORTEB-QGZVFWFLSA-N 0 0 427.482 3.056 40 30 IGEBRN C[C@H](NC(=O)COc1ccc(/C=N\c2ccc(S(N)(=O)=O)cc2)cc1)c1ccccc1 ZINC000408802050 556858817 /nfs/dbraw/zinc/85/88/17/556858817.db2.gz CITOWZGHUXGHKO-HAWKZNDISA-N 0 0 437.521 3.341 40 30 IGEBRN CC/N=C1\S/C(=C\c2cc(C)n(-c3ccc(S(N)(=O)=O)cc3)c2C)C(=O)N1CC ZINC000408965610 556902584 /nfs/dbraw/zinc/90/25/84/556902584.db2.gz JHKGLPLFGSKBDG-JLZFKDTQSA-N 0 0 432.571 3.054 40 30 IGEBRN Fc1cnc(Cl)nc1Oc1cccc(CN=Nc2ncc(F)c(N3CCOCC3)n2)c1 ZINC000409063753 556940647 /nfs/dbraw/zinc/94/06/47/556940647.db2.gz MRABXEIGOMKKMA-MWYAZZEHSA-N 0 0 447.833 3.273 40 30 IGEBRN CCOc1cc(/C=N/O)cc(I)c1OS(=O)(=O)c1ccccc1 ZINC000409068817 556942842 /nfs/dbraw/zinc/94/28/42/556942842.db2.gz ITCABBLPCYKFIN-LICLKQGHSA-N 0 0 447.250 3.266 40 30 IGEBRN CCN1C(=O)/C(=C\c2ccccc2O)S/C1=N\c1cccc(C(=O)N2CCOCC2)c1 ZINC000409157141 556980252 /nfs/dbraw/zinc/98/02/52/556980252.db2.gz QCQJFFCCLNODCU-MIIQOVFOSA-N 0 0 437.521 3.489 40 30 IGEBRN COc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)c([N+](=O)[O-])cc1OC ZINC000409299736 557055320 /nfs/dbraw/zinc/05/53/20/557055320.db2.gz UZCPKBQOMWOALL-UHFFFAOYSA-N 0 0 447.245 3.275 40 30 IGEBRN COc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc([N+](=O)[O-])c1OC ZINC000409306047 557058899 /nfs/dbraw/zinc/05/88/99/557058899.db2.gz OEYUIPODCJMRML-UHFFFAOYSA-N 0 0 447.245 3.275 40 30 IGEBRN CN(C)c1ccc(C=Nn2c(=O)[nH]c3ccccc3c2=O)c(Oc2ccc([N+](=O)[O-])cn2)c1 ZINC000409342711 557070270 /nfs/dbraw/zinc/07/02/70/557070270.db2.gz HETOHZLYSKIRAJ-UHFFFAOYSA-N 0 0 446.423 3.146 40 30 IGEBRN C=CCN1C(=O)/C(=C\c2ccc(OCC(=O)N3CCCC3)c(OCC)c2)SC1=S ZINC000409359342 557086030 /nfs/dbraw/zinc/08/60/30/557086030.db2.gz NEBFHECUXLZWAD-QGOAFFKASA-N 0 0 432.567 3.474 40 30 IGEBRN C=CCSc1nnc(NC(=O)[C@H](CC)N(c2cccc(C)c2)S(C)(=O)=O)s1 ZINC000222920052 557138543 /nfs/dbraw/zinc/13/85/43/557138543.db2.gz IORRQYBKUUAZSS-AWEZNQCLSA-N 0 0 426.589 3.308 40 30 IGEBRN N#CCN1CCC[C@@H](c2cccc(Nc3nc(C(=O)NCc4ccccn4)cs3)n2)C1 ZINC000585293335 557231634 /nfs/dbraw/zinc/23/16/34/557231634.db2.gz FCJXXGCUVDATFB-MRXNPFEDSA-N 0 0 433.541 3.310 40 30 IGEBRN CN(C)c1ccc(N2/C(=N\C(=O)CCC3CCCC3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000101300014 557286082 /nfs/dbraw/zinc/28/60/82/557286082.db2.gz LXPASGDRIXDLRW-QSDHIIRHSA-N 0 0 435.615 3.324 40 30 IGEBRN Cc1ccc(Cl)cc1N1C(=NC(=O)Cc2ccccc2)S[C@@H]2CS(=O)(=O)C[C@H]21 ZINC000101303228 557286565 /nfs/dbraw/zinc/28/65/65/557286565.db2.gz GJVBXBTWVSSSOM-LNQCCUSDSA-N 0 0 434.970 3.493 40 30 IGEBRN COc1ccc(CC(=O)N=C2S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2cc(C)cc(C)c2)cc1 ZINC000101309315 557287690 /nfs/dbraw/zinc/28/76/90/557287690.db2.gz TWYLLKMLEIMINV-ANUZPMASSA-N 0 0 444.578 3.156 40 30 IGEBRN CCOc1ccc(N2/C(=N\C(=O)CCc3ccccc3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000101309129 557287729 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DDTMYDDOKYUTOT-LWVWLMNUSA-N 0 0 435.571 3.111 40 30 IGEBRN CC(C)(C)NNC(C(=O)Nc1cccc(Cl)c1)=C1C(=O)Nc2ccccc2[S@@]1=O ZINC000104295053 557324276 /nfs/dbraw/zinc/32/42/76/557324276.db2.gz KSWKGVYHVCOOAY-UMHJCCRASA-N 0 0 432.933 3.151 40 30 IGEBRN C=CCSc1nnc(NC(=O)[C@H](CC)N(c2ccccc2F)S(C)(=O)=O)s1 ZINC000223680336 557346059 /nfs/dbraw/zinc/34/60/59/557346059.db2.gz WVAPYGWPUWVENP-LBPRGKRZSA-N 0 0 430.552 3.139 40 30 IGEBRN 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(O)cc1 ZINC000033834278 557370751 /nfs/dbraw/zinc/37/07/51/557370751.db2.gz VIYHJHRYFQEKBG-HNDQOOCDSA-N 0 0 427.497 3.347 40 30 IGEBRN N#C[C@]1(C(N)=O)[C@H]2C=Cc3cc(F)ccc3N2[C@@H](C(=O)c2ccccc2)[C@H]1c1ccncc1 ZINC000033821887 557377307 /nfs/dbraw/zinc/37/73/07/557377307.db2.gz NWJZFSKIYHAFQR-FCBCXNLDSA-N 0 0 438.462 3.467 40 30 IGEBRN CC(C)(C)C(=O)OCC(=O)[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@H](O)C[C@@]21C ZINC000118926735 557494980 /nfs/dbraw/zinc/49/49/80/557494980.db2.gz PHEOVVDXTQVHAZ-KMHJQXLHSA-N 0 0 444.568 3.155 40 30 IGEBRN C=CC(C)(C)[C@]12C[C@@H]3C(=O)N[C@@H](Cc4ccccc4)C(=O)N3[C@@H]1N(C(C)=O)c1ccccc12 ZINC000105492279 557499940 /nfs/dbraw/zinc/49/99/40/557499940.db2.gz UHFSGFDEMVYYRX-BUZLNKNLSA-N 0 0 443.547 3.171 40 30 biogenic,in-vitro IGEBRN CCOC(=O)C1=C(N)OC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@]12c1ccccc1N(C)C2=O ZINC000019640552 557503704 /nfs/dbraw/zinc/50/37/04/557503704.db2.gz XPWAQHHNOSLJEL-QMTYFTJSSA-N 0 0 444.487 3.065 40 30 IGEBRN CCOC(=O)C1=C(N)OC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@]12c1ccccc1N(C)C2=O ZINC000019640535 557503745 /nfs/dbraw/zinc/50/37/45/557503745.db2.gz XPWAQHHNOSLJEL-AKJBCIBTSA-N 0 0 444.487 3.065 40 30 IGEBRN CCOC(=O)c1sc(N=NC(C(C)=O)C(=O)Nc2ccccc2)c(C(=O)OCC)c1C ZINC000002680246 557521791 /nfs/dbraw/zinc/52/17/91/557521791.db2.gz YTIVLGKAMBZDOL-XQNSMLJCSA-N 0 0 445.497 3.406 40 30 IGEBRN COc1ccc(Cl)cc1S(=O)(=O)N1CCC[C@@H](C(=O)Nc2ccc(CC#N)cc2)C1 ZINC000226049655 557802774 /nfs/dbraw/zinc/80/27/74/557802774.db2.gz QBPOSDGFUNIHHX-MRXNPFEDSA-N 0 0 447.944 3.454 40 30 IGEBRN COc1cc(/C=N/NS(=O)(=O)c2ccc(Cl)cc2)cc(Br)c1OC ZINC000059401575 557822601 /nfs/dbraw/zinc/82/26/01/557822601.db2.gz MLQKZCIXYIZSCK-GIJQJNRQSA-N 0 0 433.711 3.432 40 30 IGEBRN CCOc1ccc(C(=O)C2C(C(=O)OC)=Nc3nnnn3[C@@H]2c2ccccc2Cl)cc1 ZINC000010232103 568794982 /nfs/dbraw/zinc/79/49/82/568794982.db2.gz JCSOVSVRZCJMSZ-GOSISDBHSA-N 0 0 439.859 3.050 40 30 IGEBRN C=CCOc1cccc(NC(=O)[C@H](C)N(c2cc(OC)ccc2OC)S(C)(=O)=O)c1 ZINC000220217907 568795603 /nfs/dbraw/zinc/79/56/03/568795603.db2.gz BIFCEADQWUOESO-HNNXBMFYSA-N 0 0 434.514 3.062 40 30 IGEBRN C=CCNC(=O)[C@]1(Cc2ccccc2-c2cncnc2)CCCN(C(=O)c2cccnc2)C1 ZINC000019015826 568852773 /nfs/dbraw/zinc/85/27/73/568852773.db2.gz XEEXEEYMVONOKO-SANMLTNESA-N 0 0 441.535 3.306 40 30 IGEBRN C=CCN1CCN(C(=O)Cc2cccnc2)C[C@@H](Cc2ccc(-c3ccncc3)cc2)C1=O ZINC000019015338 568853346 /nfs/dbraw/zinc/85/33/46/568853346.db2.gz RFGHDSBBFCCHRY-RUZDIDTESA-N 0 0 440.547 3.402 40 30 IGEBRN C=CCN(c1ccc(C(=O)NCCCN2CCCc3ccccc32)cc1)S(C)(=O)=O ZINC000218394805 568883979 /nfs/dbraw/zinc/88/39/79/568883979.db2.gz JTVFLQQVNZYDMK-UHFFFAOYSA-N 0 0 427.570 3.211 40 30 IGEBRN COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(C)=O)[C@H]3c3ccc(O)c(OC)c3)c2c1 ZINC000013533837 568904941 /nfs/dbraw/zinc/90/49/41/568904941.db2.gz WPKYJECWTQLBJO-JOCHJYFZSA-N 0 0 436.464 3.418 40 30 IGEBRN C=CCNC(=O)C1(Cc2cccc(-c3cccnc3)c2)CCN(C(=O)c2cnccn2)CC1 ZINC000257260926 568922074 /nfs/dbraw/zinc/92/20/74/568922074.db2.gz LFBUWSNFUSLSJE-UHFFFAOYSA-N 0 0 441.535 3.306 40 30 IGEBRN C=CCn1c(SCC(=O)NC2CCCCC2)nnc1[C@@H](C)NC(=O)c1ccccc1 ZINC000008267490 569218884 /nfs/dbraw/zinc/21/88/84/569218884.db2.gz JSOQOUDDGOJDES-MRXNPFEDSA-N 0 0 427.574 3.496 40 30 IGEBRN CCNC(=S)N/N=C/c1cc(OCC)c(O)c(Br)c1Br ZINC000108360235 569262524 /nfs/dbraw/zinc/26/25/24/569262524.db2.gz HCWGYPXVDVMDFT-OMCISZLKSA-N 0 0 425.146 3.134 40 30 IGEBRN COc1ccc(NC(=O)COc2ccc(/C=N/NS(=O)(=O)c3ccccc3)cc2)cc1 ZINC000019855767 569239727 /nfs/dbraw/zinc/23/97/27/569239727.db2.gz VNVQJNTYXGDQOV-HZHRSRAPSA-N 0 0 439.493 3.025 40 30 IGEBRN CC(C)c1ccc(N2/C(=N\C(=O)COc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000101302275 519836678 /nfs/dbraw/zinc/83/66/78/519836678.db2.gz PMULJQVOEVFKBT-ANUZPMASSA-N 0 0 444.578 3.490 40 30 IGEBRN CCN(CC(=O)Nc1ccc(C2(C#N)CC2)cc1)S(=O)(=O)c1cc(F)ccc1OC ZINC000226069924 520357955 /nfs/dbraw/zinc/35/79/55/520357955.db2.gz HJSGXGMFEHONRT-UHFFFAOYSA-N 0 0 431.489 3.039 40 30 IGEBRN CCOC(=O)[C@H]1C(=O)C2=C(C[C@H]1c1ccccc1)NC(=O)C[C@H]2c1ccc(O)c(OC)c1 ZINC000012412959 521276617 /nfs/dbraw/zinc/27/66/17/521276617.db2.gz VDAQUSVMOXSOLC-HKARXFIJSA-N 0 0 435.476 3.194 40 30 IGEBRN COC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](c3cccs3)C2)[C@H]1c1ccccn1 ZINC000019857873 522884813 /nfs/dbraw/zinc/88/48/13/522884813.db2.gz CJQWKVCDYDFSDQ-VMDGZTHMSA-N 0 0 438.505 3.077 40 30 IGEBRN COc1ccccc1CC(=O)N=C1S[C@@H]2CS(=O)(=O)C[C@H]2N1c1c(C)cccc1C ZINC000101310016 524378263 /nfs/dbraw/zinc/37/82/63/524378263.db2.gz BGHJBKNYFRFPBZ-RPKWCFIFSA-N 0 0 444.578 3.156 40 30 IGEBRN CS(=O)(=O)c1ccc2nc(NC(=O)CN3CCN(c4ccc(F)cc4)CC3)sc2c1 ZINC000036646458 525266773 /nfs/dbraw/zinc/26/67/73/525266773.db2.gz DXVCINMGKZIWQO-UHFFFAOYSA-N 0 0 448.545 3.249 40 30 IGEBRN Cc1ccc(S(=O)(=O)NCc2ccc(/C=N/NC(=S)Nc3ccccc3)o2)cc1 ZINC000217039929 525578786 /nfs/dbraw/zinc/57/87/86/525578786.db2.gz GPMWEVSBSOUQLW-FYJGNVAPSA-N 0 0 428.539 3.387 40 30 IGEBRN C[C@H](C(=O)N(C)CCC#N)[C@H]1CC[C@@]2(C)CC[C@H](NC(=O)c3ccccn3)[C@@H](C)[C@@H]2[C@H]1O ZINC000020467187 525934413 /nfs/dbraw/zinc/93/44/13/525934413.db2.gz RTXZKZCUIGOAGT-OAVMLCATSA-N 0 0 440.588 3.011 40 30 biogenic,in-vitro IGEBRN N#C[C@]1(C(N)=O)[C@H]2C=Cc3cc(F)ccc3N2[C@H](C(=O)c2ccccc2)[C@H]1c1cccnc1 ZINC000033821838 526514956 /nfs/dbraw/zinc/51/49/56/526514956.db2.gz VKWRUYWKUGSXHS-ONJIFJTESA-N 0 0 438.462 3.467 40 30 IGEBRN NS(=O)(=O)c1ccc(N=NC=C2COc3c(Cl)cc(Cl)cc3C2)c([N+](=O)[O-])c1 ZINC000036843691 527315653 /nfs/dbraw/zinc/31/56/53/527315653.db2.gz ZAXHKAWQUHBUGF-IFRROFPPSA-N 0 0 443.268 3.423 40 30 IGEBRN C=CCOc1c(Cl)cc([C@@H]2CN(C)[C@@]3(c4ccccc4NC3=O)C2[N+](=O)[O-])cc1OC ZINC000408564678 555918126 /nfs/dbraw/zinc/91/81/26/555918126.db2.gz DNZIDQZOHRAJIV-FSJXIACGSA-N 0 0 443.887 3.435 40 30 IGEBRN Cc1ccc([N-][NH+]=Cc2cc([N+](=O)[O-])c(N3CCOCC3)cc2N2CCOCC2)c(C)c1 ZINC000408718912 556140159 /nfs/dbraw/zinc/14/01/59/556140159.db2.gz BJVJYNVBCWSNQX-LFVJCYFKSA-N 0 0 439.516 3.331 40 30 IGEBRN C=CCN(c1ccc(C(=O)NC2=S=C(c3ccc(C)cc3)N=N2)cc1)S(C)(=O)=O ZINC000408717952 556140239 /nfs/dbraw/zinc/14/02/39/556140239.db2.gz OUQZNNIORRICBZ-UHFFFAOYSA-N 0 0 428.539 3.141 40 30 IGEBRN C=CCN1C(=O)/C(=C/c2ccc(O)cc2O)S/C1=N/S(=O)(=O)c1ccc(C)cc1 ZINC000008834070 556225343 /nfs/dbraw/zinc/22/53/43/556225343.db2.gz CPDZDRQTQYGRLS-HVEIJDALSA-N 0 0 430.507 3.253 40 30 IGEBRN Cc1cccc(CC(=O)N=C2S[C@@H]3CS(=O)(=O)C[C@H]3N2c2cc(C)ccc2C)c1 ZINC000032507169 556539501 /nfs/dbraw/zinc/53/95/01/556539501.db2.gz MNNGDKSADCKIOW-LPDJZZSPSA-N 0 0 428.579 3.456 40 30 IGEBRN CCC(CC)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1 ZINC000032635159 556543555 /nfs/dbraw/zinc/54/35/55/556543555.db2.gz OXYXPTVQJRWOOT-SYWZAZHRSA-N 0 0 445.404 3.487 40 30 IGEBRN CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OCC)[C@@H](C)C2)[C@@H]1c1ccc(N(C)C)cc1 ZINC000034092386 556570790 /nfs/dbraw/zinc/57/07/90/556570790.db2.gz GVKBWSBLZJJGMG-ONTRVFCTSA-N 0 0 440.540 3.319 40 30 IGEBRN Cc1cc(N2/C(=N/C(=O)C(C)C)S[C@H]3CS(=O)(=O)C[C@H]32)ccc1Br ZINC000016741041 556634870 /nfs/dbraw/zinc/63/48/70/556634870.db2.gz UKCZSPGUSQBVOM-OFXSGMSSSA-N 0 0 431.377 3.015 40 30 IGEBRN C=CCSc1nnc(NC(=O)CN(c2ccc(F)c(Cl)c2)S(C)(=O)=O)s1 ZINC000225017686 556673848 /nfs/dbraw/zinc/67/38/48/556673848.db2.gz KIISHRWQKUOAQZ-UHFFFAOYSA-N 0 0 436.943 3.013 40 30 IGEBRN COc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2C[C@H](C)O)cc1OC ZINC000000791420 556695240 /nfs/dbraw/zinc/69/52/40/556695240.db2.gz LGGSEHVURWPJQZ-BUXKBTBVSA-N 0 0 431.872 3.316 40 30 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O=C(/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)c(C(F)(F)F)c1)C1CC1 ZINC000101316846 557290542 /nfs/dbraw/zinc/29/05/42/557290542.db2.gz UFXQPBCUOJFEMX-LMKXMRAZSA-N 0 0 438.880 3.370 40 30 IGEBRN COc1ccc(CC(=O)N=C2S[C@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(C)c(C)c2)cc1 ZINC000101318075 557290940 /nfs/dbraw/zinc/29/09/40/557290940.db2.gz KQBSJCKRDHFDRV-SFEJASTKSA-N 0 0 444.578 3.156 40 30 IGEBRN CCCCCCCCCCCCCCCCCC(=O)O[C@H]([C@H](O)[C@H](O)CO)[C@H](O)C=O ZINC000104154332 557321399 /nfs/dbraw/zinc/32/13/99/557321399.db2.gz GGRGVFSQPNDUCP-KOVSNXQUSA-N 0 0 446.625 3.434 40 30 IGEBRN CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cccc(OC)c1 ZINC000033936479 557380919 /nfs/dbraw/zinc/38/09/19/557380919.db2.gz GORDACQYQHJFRY-MJWYBRSISA-N 0 0 427.497 3.261 40 30 IGEBRN Cc1cc(S(=O)(=O)NC(C)C)ccc1OCC(=O)Nc1ccc(C2(C#N)CC2)cc1 ZINC000222770689 557385069 /nfs/dbraw/zinc/38/50/69/557385069.db2.gz CVEVAUKVJTVFRP-UHFFFAOYSA-N 0 0 427.526 3.254 40 30 IGEBRN COC(=O)[C@H]1C[C@@H]2O[C@@]23[C@@H]2CC[C@H]4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]2[C@H](OC(C)=O)C[C@]13C ZINC000119216951 557496320 /nfs/dbraw/zinc/49/63/20/557496320.db2.gz ZMXBEHBNPUZDNE-KMUXNDRZSA-N 0 0 448.556 3.423 40 30 IGEBRN C=CC(C)(C)[C@@]12C[C@H]3C(=O)N[C@@H](Cc4ccccc4)C(=O)N3[C@@H]1N(C(C)=O)c1ccccc12 ZINC000015218322 563017702 /nfs/dbraw/zinc/01/77/02/563017702.db2.gz UHFSGFDEMVYYRX-YSDDDFLKSA-N 0 0 443.547 3.171 40 30 biogenic,in-vitro IGEBRN COc1cc(C=NN2C(=O)[C@H](C)SC2=S)ccc1OCC(=O)Nc1ccccc1 ZINC000002798496 568789342 /nfs/dbraw/zinc/78/93/42/568789342.db2.gz SSMIDYRHBWOPEA-PUFAJPFRSA-N 0 0 429.523 3.295 40 30 IGEBRN COC(=O)[C@](O)(c1ccc(NC(=O)C(F)(F)C(F)(F)C(F)(F)F)cc1)C(F)(F)F ZINC000098042929 568794912 /nfs/dbraw/zinc/79/49/12/568794912.db2.gz ZLYZQJBBIZFZCO-SNVBAGLBSA-N 0 0 445.209 3.381 40 30 IGEBRN C=CCSc1nnc(NC(=O)C2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)s1 ZINC000016007894 568828880 /nfs/dbraw/zinc/82/88/80/568828880.db2.gz JEPKITOAYDQUSG-UHFFFAOYSA-N 0 0 438.600 3.164 40 30 IGEBRN C=CCN1CCN(C(=O)c2ccncc2)C[C@H](Cc2ccc(-c3ccncc3)cc2)C1=O ZINC000019015352 568852834 /nfs/dbraw/zinc/85/28/34/568852834.db2.gz FTUMRBPZDMLJSW-DEOSSOPVSA-N 0 0 426.520 3.473 40 30 IGEBRN C=CCN1CCN(C(=O)c2ccncc2)C[C@@H](Cc2cccc(-c3cccnc3)c2)C1=O ZINC000019015490 568853334 /nfs/dbraw/zinc/85/33/34/568853334.db2.gz OTYMQPYTMQFSTB-XMMPIXPASA-N 0 0 426.520 3.473 40 30 IGEBRN C=CCN1CCN(C(=O)c2ccccn2)C[C@@H](Cc2ccc(-c3ccncc3)cc2)C1=O ZINC000019015346 568853345 /nfs/dbraw/zinc/85/33/45/568853345.db2.gz GPQLFCNTOCSBFK-HSZRJFAPSA-N 0 0 426.520 3.473 40 30 IGEBRN C=CCN(c1ccc(C(=O)NCc2ccc(OCC)c(OCC)c2)cc1)S(C)(=O)=O ZINC000218389044 568883791 /nfs/dbraw/zinc/88/37/91/568883791.db2.gz VOFMIQHLZZOEDZ-UHFFFAOYSA-N 0 0 432.542 3.366 40 30 IGEBRN C=CCOc1ccc(NC(=O)C2=C(C)c3cc(OC)c(OC)cc3N(C)S2(=O)=O)cc1 ZINC000219190282 568884670 /nfs/dbraw/zinc/88/46/70/568884670.db2.gz JEBIBTVQXVHKAO-UHFFFAOYSA-N 0 0 444.509 3.418 40 30 IGEBRN C=CCN1CCN(C(=O)Cc2ccccn2)[C@H](Cc2cccc(-c3ccncc3)c2)C1=O ZINC000257275697 568921884 /nfs/dbraw/zinc/92/18/84/568921884.db2.gz NQMVDRKGQAYUSE-XMMPIXPASA-N 0 0 426.520 3.154 40 30 IGEBRN Cc1ccccc1NC(=O)/C(C#N)=c1/s/c(=C/c2cccs2)c(=O)n1-c1ccccc1 ZINC000016779048 569161915 /nfs/dbraw/zinc/16/19/15/569161915.db2.gz GRVXDSFWKAGPBE-FIXAYNGVSA-N 0 0 443.553 3.411 40 30 IGEBRN C=CCn1c(SCC(=O)NC2CCCCC2)nnc1[C@H](C)NC(=O)c1ccccc1 ZINC000008221820 569218936 /nfs/dbraw/zinc/21/89/36/569218936.db2.gz JSOQOUDDGOJDES-INIZCTEOSA-N 0 0 427.574 3.496 40 30 IGEBRN C=CCn1c(CNC(=O)c2ccccc2F)nnc1SCC(=O)N[C@@H]1CCCC[C@H]1C ZINC000033412864 569244016 /nfs/dbraw/zinc/24/40/16/569244016.db2.gz ICCKMRSNHSVWQU-CRAIPNDOSA-N 0 0 445.564 3.320 40 30 IGEBRN O=[N+]([O-])c1cccnc1N=NCc1cc(Br)c(I)o1 ZINC000015231339 569261660 /nfs/dbraw/zinc/26/16/60/569261660.db2.gz SUTBLZAGHYJWOF-LHHJGKSTSA-N 0 0 436.991 3.396 40 30 IGEBRN CCCOC(=O)c1cc(NC(=O)Cn2c(C)cc(COC)c(C#N)c2=O)ccc1Cl ZINC000408599985 569286566 /nfs/dbraw/zinc/28/65/66/569286566.db2.gz QGJURCSLLLTQJN-UHFFFAOYSA-N 0 0 431.876 3.034 40 30 IGEBRN N#Cc1ccc(NC[C@H]2CC[C@]3(COCCN(C(=O)Cc4cccc(Cl)c4)C3)O2)nc1 ZINC000306144983 569286633 /nfs/dbraw/zinc/28/66/33/569286633.db2.gz ZTXHERDUOCBSMW-OFNKIYASSA-N 0 0 440.931 3.038 40 30 IGEBRN COc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2ccc(-c3ccccc3C#N)o2)C1=O ZINC000409244865 569287429 /nfs/dbraw/zinc/28/74/29/569287429.db2.gz JVZKDVIWPSCBKU-XDHOZWIPSA-N 0 0 442.431 3.358 40 30 IGEBRN N#Cc1c(F)cccc1Nc1cc(-c2cccc(OC(F)(F)F)c2)nc(NCCO)n1 ZINC000329053224 569322231 /nfs/dbraw/zinc/32/22/31/569322231.db2.gz VEVIOIDXNPRPEN-UHFFFAOYSA-N 0 0 433.365 3.045 40 30 IGEBRN COc1cc(/C=N\N2CCN(Cc3ccccc3Cl)CC2)cc(OC)c1OC(C)=O ZINC000030713861 569446822 /nfs/dbraw/zinc/44/68/22/569446822.db2.gz WWLODXODGMPGBX-OYKKKHCWSA-N 0 0 431.920 3.434 40 30 IGEBRN Cc1c(C=C2C(=O)N(C)C(=S)N(C)C2=O)c2ccccc2n1Cc1ccccc1C#N ZINC000059139715 569459423 /nfs/dbraw/zinc/45/94/23/569459423.db2.gz BKJHARPHXKWFMG-UHFFFAOYSA-N 0 0 428.517 3.468 40 30 IGEBRN CC(=O)OC[C@@]12[C@H](CCC[C@]13CO3)[C@@](C)([C@@H]1C[C@H]3C=CO[C@H]3O1)[C@@H](C)C[C@@H]2OC(C)=O ZINC000049022523 291352788 /nfs/dbraw/zinc/35/27/88/291352788.db2.gz CNIWQELMLPUFOS-FCDWHSEPSA-N 0 0 434.529 3.358 40 30 biogenic,in-vitro IGEBRN CC1=C[C@@H](CNC(=O)c2ccc(C#N)cc2)[C@H](C(C)C)C[C@H]1CC(=O)N1CCN(C)CC1 ZINC000030880845 291354684 /nfs/dbraw/zinc/35/46/84/291354684.db2.gz PRYYZQNEFVCJAK-HJOGWXRNSA-N 0 0 436.600 3.307 40 30 biogenic,in-vitro IGEBRN N#Cc1ccccc1S(=O)(=O)N1C[C@@H]2C[C@H](C1)c1c(-c3ccccc3F)ccc(=O)n1C2 ZINC000008300309 291360920 /nfs/dbraw/zinc/36/09/20/291360920.db2.gz CBAWWYJRPXJXHK-FUHWJXTLSA-N 0 0 449.507 3.334 40 30 biogenic,in-vitro IGEBRN C=CCN1CCN(C(=O)c2ccccn2)C[C@@H](Cc2cccc(-c3ccncc3)c2)C1=O ZINC000019015541 518865346 /nfs/dbraw/zinc/86/53/46/518865346.db2.gz SJKBCPGOUPECQJ-HSZRJFAPSA-N 0 0 426.520 3.473 40 30 IGEBRN C=CCN1CCN(C(=O)c2ccccn2)C[C@H](Cc2ccc(-c3ccncc3)cc2)C1=O ZINC000019015348 518866109 /nfs/dbraw/zinc/86/61/09/518866109.db2.gz GPQLFCNTOCSBFK-QHCPKHFHSA-N 0 0 426.520 3.473 40 30 IGEBRN C=CCN1C[C@@H](C(=O)N2CCC[C@H](c3cc(C(F)(F)F)c4c(C)noc4n3)C2)CC1=O ZINC000072390184 518870115 /nfs/dbraw/zinc/87/01/15/518870115.db2.gz BZPBOTFJDJGHOH-KBPBESRZSA-N 0 0 436.434 3.291 40 30 IGEBRN C=CCNC(=O)C1(Cc2cccc(-c3ccncc3)c2)CCN(C(=O)c2cnccn2)CC1 ZINC000072345251 518882774 /nfs/dbraw/zinc/88/27/74/518882774.db2.gz BQAGUAOVAHUHIS-UHFFFAOYSA-N 0 0 441.535 3.306 40 30 IGEBRN C=CCNC(=O)c1ccccc1NC(=O)CN(c1ccccc1C(C)C)S(C)(=O)=O ZINC000022390721 518939054 /nfs/dbraw/zinc/93/90/54/518939054.db2.gz BCHGVZKUSGRMMW-UHFFFAOYSA-N 0 0 429.542 3.131 40 30 IGEBRN C=CCO[C@@H]1[C@H](NC(C)=O)[C@H](OCc2ccccc2)O[C@H]2CO[C@H](c3ccccc3)O[C@@H]12 ZINC000069592946 518998884 /nfs/dbraw/zinc/99/88/84/518998884.db2.gz WZVLJDUAASSUFR-JXQUOSBXSA-N 0 0 439.508 3.118 40 30 IGEBRN CCCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OC(F)(F)F)cc1 ZINC000032507545 519905026 /nfs/dbraw/zinc/90/50/26/519905026.db2.gz YPXBTNLZXXQSRU-LFCDXNAJSA-N 0 0 436.477 3.377 40 30 IGEBRN CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccccc1OC ZINC000020029093 520208317 /nfs/dbraw/zinc/20/83/17/520208317.db2.gz YTSGDNAVUVXJEX-YHJVDBJQSA-N 0 0 427.497 3.261 40 30 IGEBRN CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccccc1[N+](=O)[O-] ZINC000035898393 520210739 /nfs/dbraw/zinc/21/07/39/520210739.db2.gz YVIYASXQOCHWKN-JLBUNGTFSA-N 0 0 442.468 3.161 40 30 IGEBRN CCN(CC)c1ccc(N2/C(=N\C(=O)C(C)(C)C)S[C@H]3CS(=O)(=O)C[C@H]32)c(C)c1 ZINC000101319138 520912609 /nfs/dbraw/zinc/91/26/09/520912609.db2.gz XJOGATJZEDQJIA-SCQYRGFBSA-N 0 0 437.631 3.489 40 30 IGEBRN CCC(CC)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Br)c1 ZINC000032634583 521481820 /nfs/dbraw/zinc/48/18/20/521481820.db2.gz KLYKMQVDGZPXOT-SYWZAZHRSA-N 0 0 445.404 3.487 40 30 IGEBRN CC[C@@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1F ZINC000036638694 521899524 /nfs/dbraw/zinc/89/95/24/521899524.db2.gz RYVCUHKWXFSFHT-GXXQIEGQSA-N 0 0 449.367 3.236 40 30 IGEBRN CC[C@@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Br)c1 ZINC000036638619 521901784 /nfs/dbraw/zinc/90/17/84/521901784.db2.gz CEELCFLQRUKMKR-PAQRIORXSA-N 0 0 431.377 3.097 40 30 IGEBRN 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(O)c1 ZINC000033834222 522239251 /nfs/dbraw/zinc/23/92/51/522239251.db2.gz LWPJFHKWOYSMKW-HNDQOOCDSA-N 0 0 427.497 3.347 40 30 IGEBRN CC[C@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1F ZINC000036638696 523822165 /nfs/dbraw/zinc/82/21/65/523822165.db2.gz RYVCUHKWXFSFHT-DOWBCWJZSA-N 0 0 449.367 3.236 40 30 IGEBRN Cc1ccc(CC(=O)N=C2S[C@H]3CS(=O)(=O)C[C@@H]3N2c2cccc(C)c2C)cc1 ZINC000032506132 524242797 /nfs/dbraw/zinc/24/27/97/524242797.db2.gz NTJJATDLADMPDO-SFEJASTKSA-N 0 0 428.579 3.456 40 30 IGEBRN N#CC(=C(NNC(N)=S)C(=O)NC1C2CC3CC(C2)CC1C3)c1ccc(Cl)cc1 ZINC000017191938 526489390 /nfs/dbraw/zinc/48/93/90/526489390.db2.gz AFYWNGRXUNAXHE-UZKMNBOZSA-N 0 0 429.977 3.077 40 30 IGEBRN N#Cc1cccc(Nc2cc(-c3cccc(OC(F)(F)F)c3)nc(NCCCO)n2)c1 ZINC000329010757 526714432 /nfs/dbraw/zinc/71/44/32/526714432.db2.gz MBIVUTKRCFAREK-UHFFFAOYSA-N 0 0 429.402 3.296 40 30 IGEBRN O=C(/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OCc2ccccc2)cc1)C1CC1 ZINC000101317553 527661096 /nfs/dbraw/zinc/66/10/96/527661096.db2.gz RVFJTAGKELLEKQ-ANUZPMASSA-N 0 0 442.562 3.277 40 30 IGEBRN CC[C@@H](C)Oc1ccccc1C=NNc1nc(Nc2ccccc2)nc(N2CCOCC2)n1 ZINC000408600981 555969595 /nfs/dbraw/zinc/96/95/95/555969595.db2.gz HZZQDAIGTIYEKK-UPMNJHNBSA-N 0 0 447.543 3.497 40 30 IGEBRN C=CCOc1ccc(NC(=O)CN(c2ccc(Br)cc2)S(C)(=O)=O)cc1 ZINC000408621326 555990177 /nfs/dbraw/zinc/99/01/77/555990177.db2.gz RIGHCZYXAWXFGX-UHFFFAOYSA-N 0 0 439.331 3.419 40 30 IGEBRN NC(=S)N/N=C\c1ccc(OC(=O)COc2cc(Cl)c(Cl)cc2Cl)cn1 ZINC000005203038 556037212 /nfs/dbraw/zinc/03/72/12/556037212.db2.gz RVBSAHUEAWPHMO-SQFVCTCFSA-N 0 0 433.704 3.193 40 30 IGEBRN COC(=O)c1ccc(N2C(=O)[C@@H]3[C@H](C2=O)C2(C=O)c4ccccc4C3c3ccccc32)cc1 ZINC000408718823 556138385 /nfs/dbraw/zinc/13/83/85/556138385.db2.gz ADMHOPMSDNOKIK-XDJZYPBNSA-N 0 0 437.451 3.223 40 30 IGEBRN CN(C)c1ccc(CN=Nc2nc(Nc3ccc(F)cc3)nc(N(C)C)n2)cc1[N+](=O)[O-] ZINC000408721802 556147335 /nfs/dbraw/zinc/14/73/35/556147335.db2.gz YZODYUNTNGNDJT-WSDLNYQXSA-N 0 0 439.455 3.241 40 30 IGEBRN COc1ccc([C@H]2C(C(C)=O)=C(C)N=c3sc(=Cc4ccccc4Cl)c(=O)n32)cc1 ZINC000408729879 556162670 /nfs/dbraw/zinc/16/26/70/556162670.db2.gz KKDIQBZKADFKAI-SRKIZSPNSA-N 0 0 438.936 3.486 40 30 IGEBRN CC[C@@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(N(CC)CC)cc1C ZINC000032508531 556540079 /nfs/dbraw/zinc/54/00/79/556540079.db2.gz BOTQSSAUYJPBTM-OESRFMOGSA-N 0 0 437.631 3.489 40 30 IGEBRN CCC(CC)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1 ZINC000032635157 556543569 /nfs/dbraw/zinc/54/35/69/556543569.db2.gz OXYXPTVQJRWOOT-IUTYPILCSA-N 0 0 445.404 3.487 40 30 IGEBRN CCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)c(C(F)(F)F)c1 ZINC000032639446 556543830 /nfs/dbraw/zinc/54/38/30/556543830.db2.gz CYAUAGKGMYCPRG-BCJDZXADSA-N 0 0 426.869 3.370 40 30 IGEBRN CCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1Cl ZINC000032639329 556543841 /nfs/dbraw/zinc/54/38/41/556543841.db2.gz GNNFBPCUWWZOOO-LWPKIGSASA-N 0 0 437.768 3.114 40 30 IGEBRN Cc1ccccc1Nc1nc2no[nH]c-2nc1=NN=Cc1cc2c(cc1[N+](=O)[O-])OCO2 ZINC000033909188 556569109 /nfs/dbraw/zinc/56/91/09/556569109.db2.gz CZJAZTOQCVNDPO-ZBKNUEDVSA-N 0 0 434.372 3.148 40 30 IGEBRN CCCC(=O)O[C@]1(C(=O)CO)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@H](O)C[C@@]21C ZINC000034779372 556582437 /nfs/dbraw/zinc/58/24/37/556582437.db2.gz BMCQMVFGOVHVNG-DXBANJRESA-N 0 0 432.557 3.133 40 30 IGEBRN C=CCN(Cc1ccc(C(=O)NCCCn2ccnc2)cc1)S(=O)(=O)c1ccccc1 ZINC000224474237 556629285 /nfs/dbraw/zinc/62/92/85/556629285.db2.gz JJMLYBNSQYKYLS-UHFFFAOYSA-N 0 0 438.553 3.080 40 30 IGEBRN C=CCSc1nnc(NC(=O)[C@H](C)N(c2cc(C)ccc2C)S(C)(=O)=O)s1 ZINC000225241572 556681499 /nfs/dbraw/zinc/68/14/99/556681499.db2.gz ICNFPLSMDGIYCH-ZDUSSCGKSA-N 0 0 426.589 3.226 40 30 IGEBRN C=CCSc1nnc(NC(=O)[C@H]2CCCN2S(=O)(=O)c2ccc(Cl)cc2)s1 ZINC000225707273 556682935 /nfs/dbraw/zinc/68/29/35/556682935.db2.gz HHCQNVJJAWFKKT-CYBMUJFWSA-N 0 0 444.991 3.261 40 30 IGEBRN C=CCNC(=S)Nc1nc(N2CCCCC2)cc(N2CCN(c3ccccc3)CC2)n1 ZINC000225924237 556683412 /nfs/dbraw/zinc/68/34/12/556683412.db2.gz FAJQBLQYMZSRDV-UHFFFAOYSA-N 0 0 437.617 3.266 40 30 IGEBRN CCOc1cc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2C[C@H](C)O)ccc1O ZINC000000791521 556695226 /nfs/dbraw/zinc/69/52/26/556695226.db2.gz GDLQFODUNAWIBP-HXPMCKFVSA-N 0 0 431.872 3.403 40 30 IGEBRN N#Cc1c(SCC(=O)Nc2ccccc2C(F)(F)F)sc2c1[nH]c(=O)[nH]c2=O ZINC000013568741 556697949 /nfs/dbraw/zinc/69/79/49/556697949.db2.gz KKHKROVRLXWLML-UHFFFAOYSA-N 0 0 426.401 3.311 40 30 IGEBRN COC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](c3cccs3)C2)[C@H]1c1ccccn1 ZINC000001422875 556756428 /nfs/dbraw/zinc/75/64/28/556756428.db2.gz CJQWKVCDYDFSDQ-AGRHKRQWSA-N 0 0 438.505 3.077 40 30 IGEBRN COc1ccc2nc(SCC(=O)N3CCN(c4ccc(O)cc4)CC3)c(C#N)cc2c1 ZINC000001360932 556787738 /nfs/dbraw/zinc/78/77/38/556787738.db2.gz MOVQRCMPBNCAHQ-UHFFFAOYSA-N 0 0 434.521 3.262 40 30 IGEBRN CC1(C)CC(=O)[C@H]([C@@H](c2ccccc2OCC#N)[C@@H]2C(=O)CC(C)(C)C[C@H]2O)[C@H](O)C1 ZINC000408812216 556862925 /nfs/dbraw/zinc/86/29/25/556862925.db2.gz CSISCWPDOKANKQ-RUSSTMTCSA-N 0 0 427.541 3.405 40 30 IGEBRN COCCN1CCCC[C@@H](C2CCN(CC(=O)Nc3nnc(C(C)C)s3)CC2)C1=O ZINC000019744097 556889605 /nfs/dbraw/zinc/88/96/05/556889605.db2.gz GGHQZJSATIOSDU-KRWDZBQOSA-N 0 0 437.610 3.237 40 30 IGEBRN CCOC(=O)C1=C(NC(=O)c2ccccc2)S/C(=C\c2ccccc2OCC#N)C1=O ZINC000409054090 556938154 /nfs/dbraw/zinc/93/81/54/556938154.db2.gz RDPRFMVXUSHEBU-JXAWBTAJSA-N 0 0 434.473 3.450 40 30 IGEBRN C=CCc1cc(C=C2C(=O)NC(=S)NC2=O)cc(OC)c1OCc1ccccc1F ZINC000409064577 556941075 /nfs/dbraw/zinc/94/10/75/556941075.db2.gz HNFDDRZLQHOKET-UHFFFAOYSA-N 0 0 426.469 3.056 40 30 IGEBRN C#CCOc1ccc(/C=C2\SC(NC(=O)CCC)=C(C(=O)OCC)C2=O)cc1OC ZINC000409088339 556951197 /nfs/dbraw/zinc/95/11/97/556951197.db2.gz WXQKOCMSLIFQPI-LGMDPLHJSA-N 0 0 429.494 3.055 40 30 IGEBRN CCCC(=O)NC1=C(C(=O)OCC)C(=O)/C(=C/c2cc(Cl)c(O)c(OC)c2)S1 ZINC000409089435 556951292 /nfs/dbraw/zinc/95/12/92/556951292.db2.gz JDKBPNJOARXETQ-LCYFTJDESA-N 0 0 425.890 3.402 40 30 IGEBRN C#CCOc1ccc(/C=C2\SC(=O)N(CC(=O)NCCC)C2=O)cc1Br ZINC000409202689 557001668 /nfs/dbraw/zinc/00/16/68/557001668.db2.gz SWPDMTJKPSTDMT-GDNBJRDFSA-N 0 0 437.315 3.024 40 30 IGEBRN C=CCc1cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3F)C2=O)cc(OCC)c1O ZINC000409211031 557005592 /nfs/dbraw/zinc/00/55/92/557005592.db2.gz LVIKSRIFDWSQPI-WOJGMQOQSA-N 0 0 439.443 3.190 40 30 IGEBRN C#CCOc1ccc(/C=C2\SC(=O)N(CC(=O)N3CCCC[C@H]3C)C2=O)cc1OC ZINC000409214871 557009481 /nfs/dbraw/zinc/00/94/81/557009481.db2.gz ZLBSQGHPXRAXMO-JPVKTXQWSA-N 0 0 428.510 3.145 40 30 IGEBRN CCOC(=O)COc1cc(/C=N\n2cnc3sc4c(c3c2=O)CCCC4)ccc1OC ZINC000409214729 557009494 /nfs/dbraw/zinc/00/94/94/557009494.db2.gz YHYMFFHMYCOJSU-MYKKPKGFSA-N 0 0 441.509 3.170 40 30 IGEBRN C#CCOc1ccc(Br)cc1/C=C1\SC(=O)N(CC(=O)NCCC)C1=O ZINC000409216244 557011252 /nfs/dbraw/zinc/01/12/52/557011252.db2.gz JBPLEGSOYKGAGC-GDNBJRDFSA-N 0 0 437.315 3.024 40 30 IGEBRN C#CCOc1c(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cccc1[N+](=O)[O-] ZINC000409305374 557058465 /nfs/dbraw/zinc/05/84/65/557058465.db2.gz MUGDZSSRWUQLJT-UHFFFAOYSA-N 0 0 441.241 3.270 40 30 IGEBRN C=CCn1c(SCC(=O)NC2CCCC2)nnc1[C@@H](C)NC(=O)c1cccc(C)c1 ZINC000409329592 557064007 /nfs/dbraw/zinc/06/40/07/557064007.db2.gz GLDDLFOLMIWXPI-MRXNPFEDSA-N 0 0 427.574 3.414 40 30 IGEBRN COc1cccc(C=Nn2c(=O)[nH]c3ccccc3c2=O)c1OCC(=O)Nc1ccccc1 ZINC000409353866 557080592 /nfs/dbraw/zinc/08/05/92/557080592.db2.gz TVXNXZPBIRNKKQ-UHFFFAOYSA-N 0 0 444.447 3.010 40 30 IGEBRN COc1cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc([N+](=O)[O-])c1OCc1ccccc1 ZINC000409354153 557080843 /nfs/dbraw/zinc/08/08/43/557080843.db2.gz ZCRNHCINVVFPCP-UHFFFAOYSA-N 0 0 446.419 3.480 40 30 IGEBRN Cc1ccccc1NC(=O)COc1ccccc1C=Nn1c(=O)[nH]c2ccccc2c1=O ZINC000409359730 557086241 /nfs/dbraw/zinc/08/62/41/557086241.db2.gz NGGXLNTXTVGJRX-UHFFFAOYSA-N 0 0 428.448 3.310 40 30 IGEBRN O=C1C=CC([C@@H]2Nc3ccccc3C3C(=O)N=C(SCc4ccccc4)NN32)=CC1=O ZINC000588225120 557151800 /nfs/dbraw/zinc/15/18/00/557151800.db2.gz RBDHUUOEBMWKDP-OAQYLSRUSA-N 0 0 430.489 3.366 40 30 IGEBRN C=CCSC1=NN2[C@H](c3cc([N+](=O)[O-])ccc3OC)Nc3ccccc3[C@@H]2C(=O)N1 ZINC000588229390 557156100 /nfs/dbraw/zinc/15/61/00/557156100.db2.gz ZRYODEHPASUUOO-QZTJIDSGSA-N 0 0 425.470 3.391 40 30 IGEBRN Cc1cc(Nc2nc(C(=O)NCc3ccccn3)cs2)nc([C@H]2CCCN(CC#N)C2)n1 ZINC000585294726 557268837 /nfs/dbraw/zinc/26/88/37/557268837.db2.gz VBPDYUABOYDRBH-INIZCTEOSA-N 0 0 448.556 3.013 40 30 IGEBRN Cc1cc(Br)cc(C)c1N1/C(=N\C(=O)C(C)C)S[C@@H]2CS(=O)(=O)C[C@H]21 ZINC000101055919 557281850 /nfs/dbraw/zinc/28/18/50/557281850.db2.gz XWIHITWJWUOGJG-MQINBFPNSA-N 0 0 445.404 3.323 40 30 IGEBRN O=C(/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1Cl)C1CC1 ZINC000101060629 557282060 /nfs/dbraw/zinc/28/20/60/557282060.db2.gz KROTXHSGEACMDF-BHQQRDBZSA-N 0 0 449.779 3.114 40 30 IGEBRN CCOc1ccc(N2C(=NC(=O)Cc3ccc(C)cc3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000101309179 557287722 /nfs/dbraw/zinc/28/77/22/557287722.db2.gz RTTLTPADKIEKHX-SFEJASTKSA-N 0 0 444.578 3.238 40 30 IGEBRN COc1ccccc1CC(=O)N=C1S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cc(C)cc(C)c1 ZINC000101309455 557287913 /nfs/dbraw/zinc/28/79/13/557287913.db2.gz YJDPBBOGMZBGER-NSUIDEHESA-N 0 0 444.578 3.156 40 30 IGEBRN 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(O)cc1 ZINC000033834276 557370708 /nfs/dbraw/zinc/37/07/08/557370708.db2.gz VIYHJHRYFQEKBG-RWEYRTKBSA-N 0 0 427.497 3.347 40 30 IGEBRN CCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(F)cc1 ZINC000033834395 557371058 /nfs/dbraw/zinc/37/10/58/557371058.db2.gz MZRGAHUCAGXMQE-MJWYBRSISA-N 0 0 445.487 3.018 40 30 IGEBRN COc1cc([N+](=O)[O-])ccc1-c1ccc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]3C2=O)C42CC2)o1 ZINC000016215036 557471136 /nfs/dbraw/zinc/47/11/36/557471136.db2.gz MLKNKHINKTYLMY-RWNGXKJBSA-N 0 0 433.420 3.395 40 30 IGEBRN C=CCN1C(=O)[C@](O)(CC(=O)c2cccc([N+](=O)[O-])c2)c2cc(Br)ccc21 ZINC000017083401 557476398 /nfs/dbraw/zinc/47/63/98/557476398.db2.gz MENDEFZKJXBBIA-IBGZPJMESA-N 0 0 431.242 3.351 40 30 IGEBRN COC(=O)[C@H]1C[C@@H]2O[C@@]23[C@@H]2CC[C@H]4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]2C[C@H](OC(C)=O)[C@]13C ZINC000119178886 557495966 /nfs/dbraw/zinc/49/59/66/557495966.db2.gz NXTSPHOCELLCKP-HSXOJQPASA-N 0 0 448.556 3.423 40 30 IGEBRN COc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2C[C@H](C)O)c(OC)c1 ZINC000018141608 557496802 /nfs/dbraw/zinc/49/68/02/557496802.db2.gz AKSYAXHOPLHVNR-HXPMCKFVSA-N 0 0 431.872 3.316 40 30 IGEBRN C=CCNC(=O)N[C@H]1CCN2C(=O)c3cc(-c4ccc(Cl)cc4)ccc3NC(=O)[C@@H]2C1 ZINC000008300081 560208616 /nfs/dbraw/zinc/20/86/16/560208616.db2.gz PXZXRMWEHLWBAW-PXNSSMCTSA-N 0 0 438.915 3.418 40 30 biogenic,in-vitro IGEBRN C=CCOc1cccc(NC(=O)[C@H](C)N(c2ccc(OC)c(OC)c2)S(C)(=O)=O)c1 ZINC000220237089 568795639 /nfs/dbraw/zinc/79/56/39/568795639.db2.gz OGFKHMMGYOSPLH-HNNXBMFYSA-N 0 0 434.514 3.062 40 30 IGEBRN CCOC(=O)Cc1csc(NC(=O)CSc2nc3ccc(OC)cc3cc2C#N)n1 ZINC000006089382 568821651 /nfs/dbraw/zinc/82/16/51/568821651.db2.gz DYMCKEXAMHXFJF-UHFFFAOYSA-N 0 0 442.522 3.408 40 30 IGEBRN C=CCN(c1ccc(C(=O)N(C)Cc2nc(-c3cccs3)no2)cc1)S(C)(=O)=O ZINC000218394341 568883766 /nfs/dbraw/zinc/88/37/66/568883766.db2.gz GMDYCHVTYZIIKA-UHFFFAOYSA-N 0 0 432.527 3.022 40 30 IGEBRN C=CCN(c1ccc(C(=O)NCc2ccc(OC(C)C)c(OC)c2)cc1)S(C)(=O)=O ZINC000218389153 568883786 /nfs/dbraw/zinc/88/37/86/568883786.db2.gz OWXDHHIRCYPRPY-UHFFFAOYSA-N 0 0 432.542 3.364 40 30 IGEBRN C=CCN1c2cc(OC)c(OC)cc2C(C)=C(C(=O)NCc2cccc(C)c2)S1(=O)=O ZINC000219197579 568884642 /nfs/dbraw/zinc/88/46/42/568884642.db2.gz MGRYGHACGKBWER-UHFFFAOYSA-N 0 0 442.537 3.395 40 30 IGEBRN C=CCOc1ccc(Br)cc1/C=c1\sc2nc(-c3ccncc3)nn2c1=O ZINC000256055443 568921279 /nfs/dbraw/zinc/92/12/79/568921279.db2.gz HCMOKERNXQCOFX-WJDWOHSUSA-N 0 0 441.310 3.088 40 30 IGEBRN C=CCN1CCN(C(=O)[C@@H](C)n2nccc2C)[C@@H](Cc2ccc(-c3ccncc3)cc2)C1=O ZINC000257325464 568922154 /nfs/dbraw/zinc/92/21/54/568922154.db2.gz WSZYYUPVLLYVEH-YKSBVNFPSA-N 0 0 443.551 3.283 40 30 IGEBRN C=C(C)Cc1c2c3ccnc4c3n(c2ccc1OCC(=O)NCCO)c(=O)c1ccccc14 ZINC000008764629 568927196 /nfs/dbraw/zinc/92/71/96/568927196.db2.gz LAFAJCWCLRLRNA-UHFFFAOYSA-N 0 0 441.487 3.198 40 30 IGEBRN C[C@@H]1CN(c2oc(-c3ccc(S(=O)(=O)N4CCCCCC4)cc3)nc2C#N)C[C@H](C)O1 ZINC000036627744 569125152 /nfs/dbraw/zinc/12/51/52/569125152.db2.gz OIFKUTIDVVYMPN-CALCHBBNSA-N 0 0 444.557 3.392 40 30 IGEBRN C=CCn1c(SCC(=O)NC2CCCC2)nnc1[C@@H](C)NC(=O)c1ccccc1C ZINC000033626913 569245123 /nfs/dbraw/zinc/24/51/23/569245123.db2.gz OLHZAZLBWMDQEZ-MRXNPFEDSA-N 0 0 427.574 3.414 40 30 IGEBRN C=CCn1c(CNC(=O)c2ccccc2F)nnc1SCC(=O)NC1CCCCC1 ZINC000107756405 569251264 /nfs/dbraw/zinc/25/12/64/569251264.db2.gz IAMAKFRESNVDAK-UHFFFAOYSA-N 0 0 431.537 3.074 40 30 IGEBRN C=CCSc1n[n+]2c(c(=O)[n-]1)-c1ccccc1N(C(C)=O)[C@@H]2c1cccc(OC(C)=O)c1 ZINC000261364753 569315812 /nfs/dbraw/zinc/31/58/12/569315812.db2.gz NMVCSINUAAAZKY-QFIPXVFZSA-O 0 0 449.512 3.254 40 30 IGEBRN COc1ccc([C@@H]2[C@@H](S(=O)(=O)c3ccc(C)cc3)[C@@]2(C=O)NC(=O)OC(C)(C)C)cc1 ZINC000225638330 569406359 /nfs/dbraw/zinc/40/63/59/569406359.db2.gz SMYUXNPSRKLCKT-VIZSFHNOSA-N 0 0 445.537 3.406 40 30 IGEBRN CC(=O)OC[C@@]12[C@H](OC(C)=O)C[C@H](C)[C@](C)([C@@H]3C[C@H]4C=CO[C@H]4O3)[C@H]1CCC[C@]21CO1 ZINC000049022528 291352794 /nfs/dbraw/zinc/35/27/94/291352794.db2.gz CNIWQELMLPUFOS-QRSAWGDSSA-N 0 0 434.529 3.358 40 30 biogenic,in-vitro IGEBRN N#Cc1cccc(-c2ccnc(N[C@H]3CO[C@@H]4[C@H](OC(=O)NC5CCCCC5)CO[C@H]34)n2)c1 ZINC000005434078 291360863 /nfs/dbraw/zinc/36/08/63/291360863.db2.gz SBEUCHQDAKWKFF-DXBBTUNJSA-N 0 0 449.511 3.021 40 30 biogenic,in-vitro IGEBRN C=CCN1c2cc(OC)c(OC)cc2C(C)=C(C(=O)NCC2=CCCCC2)S1(=O)=O ZINC000224586330 518874183 /nfs/dbraw/zinc/87/41/83/518874183.db2.gz OQVLXXAIGJFUQA-UHFFFAOYSA-N 0 0 432.542 3.387 40 30 IGEBRN C=CCO[C@@H]1[C@H](NC(C)=O)[C@H](OCc2ccccc2)O[C@@H]2CO[C@H](c3ccccc3)O[C@H]21 ZINC000069592941 518998358 /nfs/dbraw/zinc/99/83/58/518998358.db2.gz WZVLJDUAASSUFR-WEJAWSEMSA-N 0 0 439.508 3.118 40 30 IGEBRN CCN(CC(=O)Nc1ccc(C2(C#N)CC2)cc1)S(=O)(=O)c1ccc(OC)c(C)c1 ZINC000226070619 520357722 /nfs/dbraw/zinc/35/77/22/520357722.db2.gz XIIXIPXVIWAGQI-UHFFFAOYSA-N 0 0 427.526 3.208 40 30 IGEBRN CCOc1ccc(S(=O)(=O)Oc2cccc(/C=N/N=C3\NC(=O)[C@@H](CC)S3)c2)cc1 ZINC000012488415 521213787 /nfs/dbraw/zinc/21/37/87/521213787.db2.gz CGIBIKYKNGYDOH-KOMLCTQHSA-N 0 0 447.538 3.185 40 30 IGEBRN CC[C@@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OC(F)(F)F)cc1 ZINC000036638744 521898335 /nfs/dbraw/zinc/89/83/35/521898335.db2.gz NKOGVINBCWFULR-NRDOLNDOSA-N 0 0 436.477 3.233 40 30 IGEBRN COc1ccc(C(=O)NCCCNc2nc3cc4c(cc3cc2C#N)OCO4)cc1OC ZINC000035311931 523694652 /nfs/dbraw/zinc/69/46/52/523694652.db2.gz FLIPROKFXIBATI-UHFFFAOYSA-N 0 0 434.452 3.084 40 30 IGEBRN COc1cccc([C@H]2c3c(=O)[nH]c(N4CCCCC4)nc3NC3=C2C(=O)CCC3)c1OC ZINC000022607065 524188284 /nfs/dbraw/zinc/18/82/84/524188284.db2.gz ATSDFFSWAHCRML-GOSISDBHSA-N 0 0 436.512 3.342 40 30 IGEBRN Cc1ccc(CC(=O)N=C2S[C@H]3CS(=O)(=O)C[C@H]3N2Cc2ccc(Cl)cc2)cc1 ZINC000032504041 524244272 /nfs/dbraw/zinc/24/42/72/524244272.db2.gz OENGLXHZWDYMMP-FZVFMAQTSA-N 0 0 448.997 3.488 40 30 IGEBRN Cc1cccc(N2C(=NC(=O)Cc3ccc(Cl)cc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1 ZINC000101312424 524531975 /nfs/dbraw/zinc/53/19/75/524531975.db2.gz UKXCFPALOBRUHN-UGJKGHESSA-N 0 0 434.970 3.493 40 30 IGEBRN N#C[C@@]1(C(N)=O)[C@@H](c2cccnc2)[C@@H](C(=O)c2ccc(F)cc2)N2c3ccccc3C=C[C@H]21 ZINC000012377400 526503657 /nfs/dbraw/zinc/50/36/57/526503657.db2.gz ZFYUPPFFOBSGIC-HZLPDVBGSA-N 0 0 438.462 3.467 40 30 IGEBRN C=CCN(c1ccc(C(=O)Nc2ccccc2C(=O)N(CC)CC)cc1)S(C)(=O)=O ZINC000408610451 555980829 /nfs/dbraw/zinc/98/08/29/555980829.db2.gz QWAYVZNKZOVUQN-UHFFFAOYSA-N 0 0 429.542 3.373 40 30 IGEBRN 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CC(C)=CC[C@H](OC(=O)CC(C)(C)OC(C)=O)C1=CC(=O)c2c(O)ccc(O)c2C1=O ZINC000013328101 519443375 /nfs/dbraw/zinc/44/33/75/519443375.db2.gz BQSAGDWOHVQNFB-SFHVURJKSA-N 0 0 430.453 3.403 40 30 biogenic,in-vitro IGEBRN CC(C)CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Br)c1 ZINC000032634570 519572398 /nfs/dbraw/zinc/57/23/98/519572398.db2.gz BYZIFROOJHTJRV-QJGXAYKQSA-N 0 0 431.377 3.097 40 30 IGEBRN CCCOc1ccc(CN=Nc2ccc(S(=O)(=O)N3CCCC3)cc2[N+](=O)[O-])c(O)c1 ZINC000012562108 520322738 /nfs/dbraw/zinc/32/27/38/520322738.db2.gz ZLSOZUGCZTZNEX-KGENOOAVSA-N 0 0 448.501 3.320 40 30 IGEBRN CCOc1cc(/C=N/NC(N)=S)ccc1Oc1cnn(-c2ccccc2)c(=O)c1Cl ZINC000036611745 520639728 /nfs/dbraw/zinc/63/97/28/520639728.db2.gz UITYLDGFVNTJQO-FOKLQQMPSA-N 0 0 443.916 3.244 40 30 IGEBRN CCOc1ccc(S(=O)(=O)Oc2c(C)cccc2/C=N/N=C2\NC(=O)[C@@H](C)S2)cc1 ZINC000013306198 521214537 /nfs/dbraw/zinc/21/45/37/521214537.db2.gz BCICZDFNYUJICJ-STCDJXRXSA-N 0 0 447.538 3.103 40 30 IGEBRN CCOC(=O)[C@H]1C(=O)C2=C(C[C@@H]1c1ccccc1)NC(=O)C[C@H]2c1cccc(OC)c1OC ZINC000012413013 521277240 /nfs/dbraw/zinc/27/72/40/521277240.db2.gz MWLRCCCTLRNUCD-IEGUWTFLSA-N 0 0 449.503 3.497 40 30 IGEBRN CCOC(=O)[C@H]1C(=O)C2=C(C[C@H]1c1cccs1)NC(=O)C[C@H]2c1cccc([N+](=O)[O-])c1 ZINC000012413003 521277411 /nfs/dbraw/zinc/27/74/11/521277411.db2.gz DFYBWVUGWKTAML-AUSJPIAWSA-N 0 0 440.477 3.450 40 30 IGEBRN CCC(CC)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cc(Cl)ccc1OC ZINC000032634519 521481505 /nfs/dbraw/zinc/48/15/05/521481505.db2.gz NEMMQWXSRBLPTH-KMMVWKSPSA-N 0 0 430.979 3.386 40 30 IGEBRN CCN1C(=O)C[C@H](C(=O)Nc2ccc(C(=O)OC)cc2)S/C1=N/c1ccc(OC)cc1 ZINC000083309544 521522678 /nfs/dbraw/zinc/52/26/78/521522678.db2.gz WHNGNLWKJZALHV-RWUVGJFLSA-N 0 0 441.509 3.462 40 30 IGEBRN CCOC(=O)c1sc(N=NC(C(C)=O)C(=O)Nc2ccccc2)c(C(=O)OCC)c1C ZINC000100207862 521610324 /nfs/dbraw/zinc/61/03/24/521610324.db2.gz YTIVLGKAMBZDOL-KQWNVCNZSA-N 0 0 445.497 3.406 40 30 IGEBRN COC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](c3cccs3)C2)[C@@H]1c1ccccn1 ZINC000036037475 522884485 /nfs/dbraw/zinc/88/44/85/522884485.db2.gz CJQWKVCDYDFSDQ-ZNZDAUKMSA-N 0 0 438.505 3.077 40 30 IGEBRN CC[C@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(N(CC)CC)cc1C ZINC000054333068 523822472 /nfs/dbraw/zinc/82/24/72/523822472.db2.gz BOTQSSAUYJPBTM-GEVVKUKMSA-N 0 0 437.631 3.489 40 30 IGEBRN COc1ccc([C@@H]2c3c(=O)[nH]c(N4CCCCC4)nc3NC3=C2C(=O)CCC3)c(OC)c1 ZINC000022607059 525277661 /nfs/dbraw/zinc/27/76/61/525277661.db2.gz LGVNRCNVILMCAV-IBGZPJMESA-N 0 0 436.512 3.342 40 30 IGEBRN Cc1ccc(S(=O)(=O)N/N=C/c2c[nH]c3ccc(Br)cc23)cc1[N+](=O)[O-] ZINC000013382139 525513248 /nfs/dbraw/zinc/51/32/48/525513248.db2.gz OQJCGZXUVSFNJV-DJKKODMXSA-N 0 0 437.275 3.459 40 30 IGEBRN Cn1c2nc(N=NCc3ccccc3Cl)n(CCCc3ccccc3)c2c(=O)[nH]c1=O ZINC000012558751 527120442 /nfs/dbraw/zinc/12/04/42/527120442.db2.gz UHOSJKVVHBMFEV-ZVHZXABRSA-N 0 0 436.903 3.156 40 30 IGEBRN C#CCOc1c(I)cc(C=C2SC(=S)NC2=O)cc1OCC ZINC000408528076 555724763 /nfs/dbraw/zinc/72/47/63/555724763.db2.gz CIACJECGMBKSFW-WQLSENKSSA-N 0 0 445.303 3.191 40 30 IGEBRN COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@H]2c1ccc(O)cc1 ZINC000004766614 556010820 /nfs/dbraw/zinc/01/08/20/556010820.db2.gz QAHWZNRFYLUNTD-DRWCTHJISA-N 0 0 439.508 3.491 40 30 IGEBRN CN(C)c1ccc(CN=Nc2nc(Nc3ccc(F)cc3)nc(N3CCOCC3)n2)cc1 ZINC000408721251 556148473 /nfs/dbraw/zinc/14/84/73/556148473.db2.gz NOSIKTHCAVXGNB-BUVRLJJBSA-N 0 0 436.495 3.103 40 30 IGEBRN O=c1nc(NN=Cc2cc3c(cc2[N+](=O)[O-])OCO3)n(-c2ccccc2)c2ccccc12 ZINC000408730299 556180185 /nfs/dbraw/zinc/18/01/85/556180185.db2.gz FNUXUPBVJQQLMJ-FSJBWODESA-N 0 0 429.392 3.303 40 30 IGEBRN COc1ccc(C=NNc2nc(Nc3ccccc3)nc(N3CCCCC3)n2)cc1[N+](=O)[O-] ZINC000408730633 556186153 /nfs/dbraw/zinc/18/61/53/556186153.db2.gz GSKDREZFFOHRBU-HAHDFKILSA-N 0 0 448.487 3.390 40 30 IGEBRN COc1cc([C@@H]2N=C(NC#N)NC(C)=C2C(C)=O)c([N+](=O)[O-])cc1OCc1ccccc1 ZINC000408731965 556190965 /nfs/dbraw/zinc/19/09/65/556190965.db2.gz RGYBWUCIDVSOJB-NRFANRHFSA-N 0 0 435.440 3.116 40 30 IGEBRN CCOc1c(I)cc(CN=Nc2ccc([N+](=O)[O-])cn2)cc1OC ZINC000408749843 556231357 /nfs/dbraw/zinc/23/13/57/556231357.db2.gz JLEXOAQZVXKBTG-QGMBQPNBSA-N 0 0 442.213 3.448 40 30 IGEBRN Cc1cccc(CC(=O)N=C2S[C@H]3CS(=O)(=O)C[C@@H]3N2c2cccc(Cl)c2)c1 ZINC000032502922 556538281 /nfs/dbraw/zinc/53/82/81/556538281.db2.gz FZWOLPGDACTWRM-QNWGQDPCSA-N 0 0 434.970 3.493 40 30 IGEBRN CCCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cc(Cl)c(OC)cc1OC ZINC000032505800 556539273 /nfs/dbraw/zinc/53/92/73/556539273.db2.gz RKKBSVSMJOQFIR-RYCSHZHPSA-N 0 0 446.978 3.149 40 30 IGEBRN CCC(CC)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OC)c(Cl)c1 ZINC000032507712 556539754 /nfs/dbraw/zinc/53/97/54/556539754.db2.gz LNHPHTYDUOWPGL-VYJDPBSCSA-N 0 0 430.979 3.386 40 30 IGEBRN Cc1ccc(CC(=O)N=C2S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(C)c(C)c2)cc1 ZINC000032508297 556540095 /nfs/dbraw/zinc/54/00/95/556540095.db2.gz ZEAJAWFYGPVCGB-ANUZPMASSA-N 0 0 428.579 3.456 40 30 IGEBRN C=CCOc1ccc(N(CC(=O)OC)S(=O)(=O)c2ccc(OC)c(Cl)c2)cc1 ZINC000224969863 556669302 /nfs/dbraw/zinc/66/93/02/556669302.db2.gz RYOCMJGJBJMXFT-UHFFFAOYSA-N 0 0 425.890 3.282 40 30 IGEBRN COc1cc(/C=C2\SC(=Nc3ccc(Cl)cc3C)NC2=O)ccc1OCC(N)=O ZINC000408859484 556872137 /nfs/dbraw/zinc/87/21/37/556872137.db2.gz USDVUBLNXLCLIH-MFOYZWKCSA-N 0 0 431.901 3.413 40 30 IGEBRN CCOC(=O)c1ccc(NC(=O)C(=O)NCc2ccc(/C=N/c3cccc(OC)c3)o2)cc1 ZINC000408874271 556875892 /nfs/dbraw/zinc/87/58/92/556875892.db2.gz ATSVUDNZWJBABQ-AFUMVMLFSA-N 0 0 449.463 3.470 40 30 IGEBRN O=[N+]([O-])c1ccc(S(=O)(=O)Oc2ccc(CN=Nc3ccc([N+](=O)[O-])cn3)cc2)cc1 ZINC000408890133 556879073 /nfs/dbraw/zinc/87/90/73/556879073.db2.gz OJRUOIZTSSMSKE-RGVLZGJSSA-N 0 0 443.397 3.112 40 30 IGEBRN COc1cc(CN=Nc2ccc([N+](=O)[O-])cn2)ccc1OS(=O)(=O)c1ccccc1 ZINC000408886986 556879396 /nfs/dbraw/zinc/87/93/96/556879396.db2.gz NKSHFJQIVXZFLZ-CIAFOILYSA-N 0 0 428.426 3.212 40 30 IGEBRN C=CCc1cc(C=C2C(=O)NC(=S)NC2=O)cc(OCC)c1OCc1ccc(F)cc1 ZINC000409063670 556940625 /nfs/dbraw/zinc/94/06/25/556940625.db2.gz DIGAKPHRWZVIFP-UHFFFAOYSA-N 0 0 440.496 3.446 40 30 IGEBRN C=CCNC(=O)CN(Cc1ccc(C)cc1)S(=O)(=O)c1ccc(Br)cc1 ZINC000409081045 556947380 /nfs/dbraw/zinc/94/73/80/556947380.db2.gz JJGUPFOPDDFWIL-UHFFFAOYSA-N 0 0 437.359 3.251 40 30 IGEBRN C=CCNC(=O)c1ccccc1NC(=O)CN(c1ccc(C(C)C)cc1)S(C)(=O)=O ZINC000409113565 556958321 /nfs/dbraw/zinc/95/83/21/556958321.db2.gz HHLNAQJXLUDDNR-UHFFFAOYSA-N 0 0 429.542 3.131 40 30 IGEBRN C#CCN1C(=O)S/C(=C\c2cn(CC(=O)NCCCOC)c3c2cccc3CC)C1=O ZINC000409137637 556970182 /nfs/dbraw/zinc/97/01/82/556970182.db2.gz WNVQXWTYHYCYQZ-UYRXBGFRSA-N 0 0 439.537 3.026 40 30 IGEBRN O=[N+]([O-])c1ccc(N=NCc2ccc(Sc3nc[nH]n3)c([N+](=O)[O-])c2)c([N+](=O)[O-])c1 ZINC000409191203 556991659 /nfs/dbraw/zinc/99/16/59/556991659.db2.gz DIJRQEHSNGVQJY-REZTVBANSA-N 0 0 430.362 3.127 40 30 IGEBRN C#CCOc1ccc(Cl)cc1/C=C1\SC(=O)N(CC(=O)NCc2ccco2)C1=O ZINC000409208643 556997748 /nfs/dbraw/zinc/99/77/48/556997748.db2.gz DDYNGDHIFSLJBE-YVLHZVERSA-N 0 0 430.869 3.298 40 30 IGEBRN C=CCOc1ccc(/C=C2\SC(=O)N(CC(=O)NC[C@H]3CCCO3)C2=O)cc1Cl ZINC000409199319 556998523 /nfs/dbraw/zinc/99/85/23/556998523.db2.gz BMKCQRRSPNCWRV-AYCSXLNKSA-N 0 0 436.917 3.236 40 30 IGEBRN CCc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2cn(CC#N)c3ccccc23)C1=O ZINC000409238783 557020123 /nfs/dbraw/zinc/02/01/23/557020123.db2.gz LYJCSRRCGSIJTP-DEDYPNTBSA-N 0 0 427.464 3.259 40 30 IGEBRN C=CCn1c(CNC(=O)c2cccc(C)c2)nnc1SCC(=O)Nc1nc(C)cs1 ZINC000409341457 557069122 /nfs/dbraw/zinc/06/91/22/557069122.db2.gz AZSQSFPSTQZFQG-UHFFFAOYSA-N 0 0 442.570 3.198 40 30 IGEBRN O=C(COc1ccc(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc1)Nc1ccccc1F ZINC000409345135 557072130 /nfs/dbraw/zinc/07/21/30/557072130.db2.gz KPGBCROFIHQTKS-UHFFFAOYSA-N 0 0 432.411 3.141 40 30 IGEBRN COc1cccc(C=Nn2c(=O)[nH]c3ccccc3c2=O)c1OCc1cccc([N+](=O)[O-])c1 ZINC000409350191 557078099 /nfs/dbraw/zinc/07/80/99/557078099.db2.gz UQNZYGHDWPVXLK-UHFFFAOYSA-N 0 0 446.419 3.480 40 30 IGEBRN COc1cc(/C=N\OCC(=O)Nc2ccccc2)cc(I)c1OC ZINC000409376301 557087780 /nfs/dbraw/zinc/08/77/80/557087780.db2.gz WXGSQHGYSVDKEH-GRSHGNNSSA-N 0 0 440.237 3.298 40 30 IGEBRN C=CCSC1=NC(=O)C2=c3ccccc3=N[C@@H](c3c(OCC)ccc4ccccc43)N2N1 ZINC000588225650 557152357 /nfs/dbraw/zinc/15/23/57/557152357.db2.gz HSSPQTFFWOBSOO-HSZRJFAPSA-N 0 0 442.544 3.301 40 30 IGEBRN CC(C)OCCNC(=O)c1csc(Nc2cccc([C@H]3CCCN(CC#N)C3)n2)n1 ZINC000585293388 557231870 /nfs/dbraw/zinc/23/18/70/557231870.db2.gz GJWLJGZTBBBHOW-INIZCTEOSA-N 0 0 428.562 3.139 40 30 IGEBRN COc1ccccc1CC(=O)N=C1S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cc(C)cc(C)c1 ZINC000101309457 557287952 /nfs/dbraw/zinc/28/79/52/557287952.db2.gz YJDPBBOGMZBGER-MVYQIASVSA-N 0 0 444.578 3.156 40 30 IGEBRN Cc1cccc(C)c1N1C(=NC(=O)Cc2ccc(F)cc2)S[C@@H]2CS(=O)(=O)C[C@H]21 ZINC000101309961 557288187 /nfs/dbraw/zinc/28/81/87/557288187.db2.gz PFCXRHZRLDAMSS-LEZRNDCRSA-N 0 0 432.542 3.287 40 30 IGEBRN 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CCN(CC)S(=O)(=O)c1cc(NN=C(C(C)=O)C(=O)OCc2ccccc2)ccc1C ZINC000009662279 569297640 /nfs/dbraw/zinc/29/76/40/569297640.db2.gz GNLAVDSCRTWWOV-FLFQWRMESA-N 0 0 445.541 3.126 40 30 IGEBRN C[C@H](CO)Nc1nc(Nc2ccccc2C#N)cc(-c2cccc(OC(F)(F)F)c2)n1 ZINC000329001457 569321767 /nfs/dbraw/zinc/32/17/67/569321767.db2.gz KEOPBJOHTMNAKT-CYBMUJFWSA-N 0 0 429.402 3.294 40 30 IGEBRN CCOC(=O)[C@@]1(C#N)[C@@H](c2ccc3c(c2)OCO3)[C@@H]1S(=O)(=O)c1ccc(Cl)cc1 ZINC000218176624 569456631 /nfs/dbraw/zinc/45/66/31/569456631.db2.gz NFUUGIVSNKMTLZ-BJLQDIEVSA-N 0 0 433.869 3.081 40 30 IGEBRN N#Cc1ccc(C(=O)Nc2ccc([C@H]3OCC(=O)N(Cc4ccccc4)[C@@H]3CO)cc2)cc1 ZINC000072321090 291360844 /nfs/dbraw/zinc/36/08/44/291360844.db2.gz XPHYTEPAFXBAPL-ILBGXUMGSA-N 0 0 441.487 3.272 40 30 biogenic,in-vitro IGEBRN C/C(=N\OCC(=O)O[C@@H](C)c1nc2sc(C)c(C)c2c(=O)[nH]1)c1ccc2c(c1)OCO2 ZINC000009487384 518471566 /nfs/dbraw/zinc/47/15/66/518471566.db2.gz NOEMXORVCOIJNZ-ZFILKEQLSA-N 0 0 443.481 3.375 40 30 IGEBRN C=CCN1C[C@@H](C(=O)N2CCCC[C@@H]2c2cc3nc(CC)cc(C(F)(F)F)n3n2)CC1=O ZINC000012230201 518870087 /nfs/dbraw/zinc/87/00/87/518870087.db2.gz PZVMPQPYPPHZHR-WMLDXEAASA-N 0 0 449.477 3.399 40 30 IGEBRN C=CCNC(=O)c1ccccc1NC(=O)[C@H](CC)N(c1ccc(C)c(C)c1)S(C)(=O)=O ZINC000013686587 518941582 /nfs/dbraw/zinc/94/15/82/518941582.db2.gz QYKFJIBXKOWSCP-NRFANRHFSA-N 0 0 443.569 3.403 40 30 IGEBRN C=CCSc1nnc(NC(=O)CN(c2ccc(OCCC)cc2)S(C)(=O)=O)s1 ZINC000225053484 519087975 /nfs/dbraw/zinc/08/79/75/519087975.db2.gz AZPRUDNSCDNDPL-UHFFFAOYSA-N 0 0 442.588 3.010 40 30 IGEBRN CCCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Br)c1 ZINC000032634542 519904661 /nfs/dbraw/zinc/90/46/61/519904661.db2.gz ISSPUGAKZFMAQC-QJGXAYKQSA-N 0 0 431.377 3.241 40 30 IGEBRN CCCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1 ZINC000032635130 519904737 /nfs/dbraw/zinc/90/47/37/519904737.db2.gz LGSZJGNNXVBJIU-QJGXAYKQSA-N 0 0 431.377 3.241 40 30 IGEBRN CCCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1F ZINC000032634975 519905310 /nfs/dbraw/zinc/90/53/10/519905310.db2.gz VGRSQCSAMLDRFT-DBOZTHHTSA-N 0 0 449.367 3.380 40 30 IGEBRN CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccccc1OCC ZINC000004194213 520499517 /nfs/dbraw/zinc/49/95/17/520499517.db2.gz YOUFKGUSCCVDFA-YHJVDBJQSA-N 0 0 427.497 3.261 40 30 IGEBRN COc1cc(C2CC(=O)C(=C3OCCN3Cc3ccccc3)C(=O)C2)cc(OC)c1OC ZINC000020800832 522308122 /nfs/dbraw/zinc/30/81/22/522308122.db2.gz FABMJGWAWDMFOE-UHFFFAOYSA-N 0 0 437.492 3.472 40 30 IGEBRN COC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](c3cccs3)C2)[C@@H]1c1cccnc1 ZINC000036037533 522884533 /nfs/dbraw/zinc/88/45/33/522884533.db2.gz VXHDNWGFOLWMBG-KYNGSXCRSA-N 0 0 438.505 3.077 40 30 IGEBRN COc1ccccc1/C=N/Nc1nnc(C(C)(C)C)c(=O)n1/N=C/c1ccccc1OC ZINC000026442096 524326313 /nfs/dbraw/zinc/32/63/13/524326313.db2.gz GVIZZGISMSSYLE-KOJZRSEWSA-N 0 0 434.500 3.281 40 30 IGEBRN Cc1ccccc1N1C(=NC(=O)Cc2ccc(Cl)cc2)S[C@@H]2CS(=O)(=O)C[C@H]21 ZINC000101312059 525219302 /nfs/dbraw/zinc/21/93/02/525219302.db2.gz JOSPXBCETIMAHW-LNQCCUSDSA-N 0 0 434.970 3.493 40 30 IGEBRN COc1ccc(/C(C)=N\N=C2\NC(=O)C[C@H](C(=O)Nc3ccccc3OC)S2)cc1F ZINC000009059206 555508473 /nfs/dbraw/zinc/50/84/73/555508473.db2.gz PVTNLURNMQIDGW-BGYGTFJPSA-N 0 0 444.488 3.183 40 30 IGEBRN COc1ccc(/C(C)=N/NC(=S)NC[C@@H]2CCCO2)cc1CSc1ncccn1 ZINC000009957488 555690951 /nfs/dbraw/zinc/69/09/51/555690951.db2.gz VLSSHWLIKZANKK-ZZQPOVDQSA-N 0 0 431.587 3.145 40 30 IGEBRN COC(=O)COc1c(Cl)cc(CN=Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1OC ZINC000408567499 555910997 /nfs/dbraw/zinc/91/09/97/555910997.db2.gz NZGBCKYQIAVBND-UFWORHAWSA-N 0 0 438.780 3.163 40 30 IGEBRN CC(C)COc1ccc(C=NNc2nc(Nc3ccccc3)nc(N3CCOCC3)n2)cc1 ZINC000408601428 555969871 /nfs/dbraw/zinc/96/98/71/555969871.db2.gz JTSWQEOTKKJGEO-PCLIKHOPSA-N 0 0 447.543 3.355 40 30 IGEBRN COC(=O)c1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)C2c4ccccc4C3(C=O)c3ccccc32)cc1 ZINC000408718825 556138353 /nfs/dbraw/zinc/13/83/53/556138353.db2.gz ADMHOPMSDNOKIK-YKUCYRFJSA-N 0 0 437.451 3.223 40 30 IGEBRN Cc1ccc(C)c(Nc2nc([N-][NH+]=Cc3ccc(N(C)C)cc3)nc(N3CCOCC3)n2)c1 ZINC000408718473 556141116 /nfs/dbraw/zinc/14/11/16/556141116.db2.gz PVKFDUSVNGGRIU-PCLIKHOPSA-N 0 0 446.559 3.003 40 30 IGEBRN CCCC(=O)O[C@@]1(C(=O)CO)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3[C@@H](O)C[C@@]21C ZINC000253979164 556338780 /nfs/dbraw/zinc/33/87/80/556338780.db2.gz BMCQMVFGOVHVNG-APVAVUAGSA-N 0 0 432.557 3.133 40 30 IGEBRN Cc1ccc(CC(=O)N=C2S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2cc(C)cc(C)c2)cc1 ZINC000032505480 556538872 /nfs/dbraw/zinc/53/88/72/556538872.db2.gz JPXFURVRZMWVHI-ANUZPMASSA-N 0 0 428.579 3.456 40 30 IGEBRN CC(C)(C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1F ZINC000032506474 556539249 /nfs/dbraw/zinc/53/92/49/556539249.db2.gz AOWDKYVYDJVQCT-IIZPDRCKSA-N 0 0 449.367 3.236 40 30 IGEBRN Cc1cccc(CC(=O)N=C2S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2cccc(C)c2C)c1 ZINC000032506122 556539316 /nfs/dbraw/zinc/53/93/16/556539316.db2.gz KOFWYFNSHUOUPA-ANUZPMASSA-N 0 0 428.579 3.456 40 30 IGEBRN Cc1ccc(CC(=O)N=C2S[C@H]3CS(=O)(=O)C[C@H]3N2c2ccc(Cl)cc2)cc1 ZINC000032508112 556539764 /nfs/dbraw/zinc/53/97/64/556539764.db2.gz JELWAADKQZAIKS-SCQYRGFBSA-N 0 0 434.970 3.493 40 30 IGEBRN Cc1ccc(CC(=O)N=C2S[C@@H]3CS(=O)(=O)C[C@H]3N2c2ccc(Cl)cc2)cc1 ZINC000032508111 556539791 /nfs/dbraw/zinc/53/97/91/556539791.db2.gz JELWAADKQZAIKS-LNQCCUSDSA-N 0 0 434.970 3.493 40 30 IGEBRN Cc1ccc(CC(=O)N=C2S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(Cl)cc2)cc1 ZINC000032508109 556539796 /nfs/dbraw/zinc/53/97/96/556539796.db2.gz JELWAADKQZAIKS-UGJKGHESSA-N 0 0 434.970 3.493 40 30 IGEBRN Cc1cccc(CC(=O)N=C2S[C@H]3CS(=O)(=O)C[C@H]3N2c2ccc(Cl)cc2)c1 ZINC000032508108 556539811 /nfs/dbraw/zinc/53/98/11/556539811.db2.gz LNKNTNIXRUKPNA-SCQYRGFBSA-N 0 0 434.970 3.493 40 30 IGEBRN Cc1cccc(CC(=O)N=C2S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(C)c(C)c2)c1 ZINC000032508293 556539845 /nfs/dbraw/zinc/53/98/45/556539845.db2.gz POPDJEMRZWDLME-ANUZPMASSA-N 0 0 428.579 3.456 40 30 IGEBRN Cc1cccc(CC(=O)N=C2S[C@@H]3CS(=O)(=O)C[C@H]3N2c2ccc(C)c(C)c2)c1 ZINC000032508295 556540061 /nfs/dbraw/zinc/54/00/61/556540061.db2.gz POPDJEMRZWDLME-LPDJZZSPSA-N 0 0 428.579 3.456 40 30 IGEBRN CC[C@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1 ZINC000032635155 556543566 /nfs/dbraw/zinc/54/35/66/556543566.db2.gz AFGULCOIOPSFKY-LIPKEOFVSA-N 0 0 431.377 3.097 40 30 IGEBRN CC1CCN(S(=O)(=O)c2ccc(-c3nc(C#N)c(N4C[C@@H](C)O[C@@H](C)C4)o3)cc2)CC1 ZINC000036627794 556599084 /nfs/dbraw/zinc/59/90/84/556599084.db2.gz UMWLTNJURKQUMO-CALCHBBNSA-N 0 0 444.557 3.247 40 30 IGEBRN NC(=N[N+](=O)[O-])NN=Cc1cn(Cc2ccc(Cl)cc2Cl)nc1-c1ccccc1 ZINC000016491867 556612567 /nfs/dbraw/zinc/61/25/67/556612567.db2.gz HJOMHNJHTAFFJG-LSFURLLWSA-N 0 0 432.271 3.335 40 30 IGEBRN CCCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1c(C)cc(Br)cc1C ZINC000016740987 556634600 /nfs/dbraw/zinc/63/46/00/556634600.db2.gz RQWLZMKERICUPH-NFPAXOPASA-N 0 0 445.404 3.467 40 30 IGEBRN CC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000016740956 556634614 /nfs/dbraw/zinc/63/46/14/556634614.db2.gz IUZPBOJUXOUSIR-SHUJJRSGSA-N 0 0 446.394 3.346 40 30 IGEBRN CC(C)CC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1 ZINC000016741130 556634908 /nfs/dbraw/zinc/63/49/08/556634908.db2.gz AKUGODNKBWLXNK-IAOFPLEJSA-N 0 0 431.377 3.097 40 30 IGEBRN CC(C)CC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1 ZINC000016741131 556634923 /nfs/dbraw/zinc/63/49/23/556634923.db2.gz AKUGODNKBWLXNK-BCHHYXHLSA-N 0 0 431.377 3.097 40 30 IGEBRN C=CCN(C(=O)CNC(=O)c1ccco1)[C@H](C(=O)NC1CCCCC1)c1ccc(F)cc1 ZINC000004374665 556821488 /nfs/dbraw/zinc/82/14/88/556821488.db2.gz BKAQMQMZEMUUFK-QFIPXVFZSA-N 0 0 441.503 3.353 40 30 IGEBRN COc1ccc(OC)c([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2C[C@@H](C)O)c1 ZINC000006283184 556831626 /nfs/dbraw/zinc/83/16/26/556831626.db2.gz ZNMPFLBQWQKPDA-CWTRNNRKSA-N 0 0 431.872 3.316 40 30 IGEBRN CC1(C)CC(=O)[C@H]([C@@H](c2ccccc2OCC#N)[C@@H]2C(=O)CC(C)(C)C[C@@H]2O)[C@@H](O)C1 ZINC000408812215 556862949 /nfs/dbraw/zinc/86/29/49/556862949.db2.gz CSISCWPDOKANKQ-KJYLGWKASA-N 0 0 427.541 3.405 40 30 IGEBRN Cc1ccc(S(=O)(=O)N/N=C/c2cccc(OS(=O)(=O)c3ccccc3)c2)cc1 ZINC000408892825 556881727 /nfs/dbraw/zinc/88/17/27/556881727.db2.gz CQIGJPCXBHLFNX-RCCKNPSSSA-N 0 0 430.507 3.075 40 30 IGEBRN C=CCN1C(=O)/C(=C/c2cc(C)n(-c3cccc(C(=O)OCC)c3)c2C)C(=O)NC1=S ZINC000408902398 556885209 /nfs/dbraw/zinc/88/52/09/556885209.db2.gz ILQHBWSYXOPGGK-CPNJWEJPSA-N 0 0 437.521 3.084 40 30 IGEBRN C#CCOc1c(I)cc(/C=C2/SC(=O)N(CC)C2=O)cc1OC ZINC000409076164 556944018 /nfs/dbraw/zinc/94/40/18/556944018.db2.gz YWOGOKQXJKPZTC-UKTHLTGXSA-N 0 0 443.262 3.368 40 30 IGEBRN C=CCN1C(=O)N/C(=C/c2cc(Cl)c(OCC(=O)OCC)c(Br)c2)C1=O ZINC000409131864 556963384 /nfs/dbraw/zinc/96/33/84/556963384.db2.gz YQIGDJOOFNJCBZ-MDWZMJQESA-N 0 0 443.681 3.123 40 30 IGEBRN CS(=O)(=O)N(CCC#N)Cc1ccc(/C=C2\SC(=O)N(Cc3ccccc3)C2=O)o1 ZINC000409132368 556963940 /nfs/dbraw/zinc/96/39/40/556963940.db2.gz OFNMMGZMFARYCA-PDGQHHTCSA-N 0 0 445.522 3.191 40 30 IGEBRN CS(=O)(=O)N(CCC#N)Cc1ccc(/C=C2\SC(=S)N(c3ccccc3)C2=O)o1 ZINC000409142291 556973046 /nfs/dbraw/zinc/97/30/46/556973046.db2.gz XUYJGLKUNKQJSP-ATVHPVEESA-N 0 0 447.563 3.361 40 30 IGEBRN C=CCc1cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3CC)C2=O)cc(OC)c1O ZINC000409233143 557024539 /nfs/dbraw/zinc/02/45/39/557024539.db2.gz QYSGFKFJXBKENT-XDHOZWIPSA-N 0 0 435.480 3.223 40 30 IGEBRN CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc2c(c(OC)c1)OCO2 ZINC000409282051 557047524 /nfs/dbraw/zinc/04/75/24/557047524.db2.gz NZFKHWICCCJPDY-UHFFFAOYSA-N 0 0 430.258 3.341 40 30 IGEBRN C=CCn1c(SCC(=O)NC2CCCC2)nnc1[C@H](C)NC(=O)c1cccc(C)c1 ZINC000409329591 557063839 /nfs/dbraw/zinc/06/38/39/557063839.db2.gz GLDDLFOLMIWXPI-INIZCTEOSA-N 0 0 427.574 3.414 40 30 IGEBRN CC(=O)Oc1c(Cl)cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc1Br ZINC000409352422 557079662 /nfs/dbraw/zinc/07/96/62/557079662.db2.gz VTDLJUYJXXQONQ-UHFFFAOYSA-N 0 0 436.649 3.326 40 30 IGEBRN CCOc1c(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc(Br)cc1[N+](=O)[O-] ZINC000409357876 557085034 /nfs/dbraw/zinc/08/50/34/557085034.db2.gz RXHIUBSDQUPDNN-UHFFFAOYSA-N 0 0 433.218 3.054 40 30 IGEBRN C=CCN1C(=O)/C(=C\c2cccc(OCC(=O)Nc3ccc(C)c(C)c3)c2)C(=O)NC1=S ZINC000409375767 557087631 /nfs/dbraw/zinc/08/76/31/557087631.db2.gz OYZHTTHBLOYPFL-MOSHPQCFSA-N 0 0 449.532 3.134 40 30 IGEBRN Cc1c(/N=C/c2ccc(Sc3nncn3C)c([N+](=O)[O-])c2)c(=O)n(-c2ccccc2)n1C ZINC000100269285 557111831 /nfs/dbraw/zinc/11/18/31/557111831.db2.gz DGTMTTMJOAEWFX-WSDLNYQXSA-N 0 0 449.496 3.423 40 30 IGEBRN C=CCN1C(=O)[C@@H]2[C@H](C(=O)c3ccc(OC)cc3)N3c4ccccc4C(C)=C[C@H]3[C@H]2C1=O ZINC000101232459 557122552 /nfs/dbraw/zinc/12/25/52/557122552.db2.gz ZLOWCUJLNZQMBH-GSPCLOLRSA-N 0 0 428.488 3.339 40 30 IGEBRN C=CCSC1=NN2[C@H](c3ccccc3N[C@@H]2c2cc([N+](=O)[O-])ccc2OC)C(=O)N1 ZINC000588229389 557155930 /nfs/dbraw/zinc/15/59/30/557155930.db2.gz ZRYODEHPASUUOO-MSOLQXFVSA-N 0 0 425.470 3.391 40 30 IGEBRN 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CC[C@H](C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)[C@](C)(OC(C)=O)C(=O)[C@]2(O)[C@@H](OC)O1 ZINC000253370384 560039999 /nfs/dbraw/zinc/03/99/99/560039999.db2.gz QBTPSJBCRQLPLW-MKFZORPFSA-N 0 0 438.904 3.119 40 30 biogenic,in-vitro IGEBRN N#Cc1cc2cc3c(cc2nc1SCC(=O)Nc1ccc2c(c1)OCCO2)OCCO3 ZINC000001355021 568781098 /nfs/dbraw/zinc/78/10/98/568781098.db2.gz IUGXVGSROPPRSM-UHFFFAOYSA-N 0 0 435.461 3.380 40 30 IGEBRN C=CCNC(=O)[C@@]1(Cc2ccccc2-c2cncnc2)CCCN(C(=O)c2cccnc2)C1 ZINC000019015824 568852737 /nfs/dbraw/zinc/85/27/37/568852737.db2.gz XEEXEEYMVONOKO-AREMUKBSSA-N 0 0 441.535 3.306 40 30 IGEBRN C=CCNC(=O)[C@]1(Cc2ccc(-c3cccs3)cc2)CN(C(=O)[C@@H]2CCCO2)CCO1 ZINC000019015976 568852782 /nfs/dbraw/zinc/85/27/82/568852782.db2.gz RWZTZHWAIYMLNA-RDPSFJRHSA-N 0 0 440.565 3.036 40 30 IGEBRN C=CCN1CCN(C(=O)Cc2cccnc2)C[C@H](Cc2cccc(-c3ccncc3)c2)C1=O ZINC000019015531 568852845 /nfs/dbraw/zinc/85/28/45/568852845.db2.gz YKTXOTFUACGNSC-VWLOTQADSA-N 0 0 440.547 3.402 40 30 IGEBRN NS(=O)(=O)c1ccc(N=NCc2ccc(OCc3ccccc3)cc2)c([N+](=O)[O-])c1 ZINC000009138458 568878781 /nfs/dbraw/zinc/87/87/81/568878781.db2.gz GYRZMIPWXBDSNK-LPYMAVHISA-N 0 0 426.454 3.267 40 30 IGEBRN C=CCN1CCN(C(=O)[C@@H](C)Cn2cccn2)[C@H](Cc2ccc(-c3ccncc3)cc2)C1=O ZINC000257201682 568921876 /nfs/dbraw/zinc/92/18/76/568921876.db2.gz AIOKILOKCHHGNY-GBXCKJPGSA-N 0 0 443.551 3.049 40 30 IGEBRN C=CCn1c(CNC(=O)c2ccccc2F)nnc1SCC(=O)N[C@H]1CCCC[C@H]1C ZINC000033412859 569244022 /nfs/dbraw/zinc/24/40/22/569244022.db2.gz ICCKMRSNHSVWQU-QAPCUYQASA-N 0 0 445.564 3.320 40 30 IGEBRN CN(C)c1ncc(-c2ccc(Cl)c(C#N)c2)c([C@H]2CCCN(C(=O)Cn3cccn3)C2)n1 ZINC000257229381 569301902 /nfs/dbraw/zinc/30/19/02/569301902.db2.gz FXWYIIPDMPPEAC-KRWDZBQOSA-N 0 0 449.946 3.337 40 30 IGEBRN CCOC(=O)[C@]1(C#N)[C@H](c2ccc3c(c2)OCO3)[C@@H]1S(=O)(=O)c1ccc(Cl)cc1 ZINC000218176543 569456619 /nfs/dbraw/zinc/45/66/19/569456619.db2.gz NFUUGIVSNKMTLZ-WSTZPKSXSA-N 0 0 433.869 3.081 40 30 IGEBRN CCOC(=O)c1n[nH]cc1CN1CCCC[C@H]1c1csc(Nc2ccc(C#N)nc2)n1 ZINC000585295078 569584358 /nfs/dbraw/zinc/58/43/58/569584358.db2.gz ZDBJCVOZILDBJU-SFHVURJKSA-N 0 0 437.529 3.780 40 30 IGEBRN C=CCOc1ccc(CN(C)S(=O)(=O)c2ccc(OC)c(N3CCCC3=O)c2)cc1 ZINC000223889507 519031938 /nfs/dbraw/zinc/03/19/38/519031938.db2.gz LKBZNEZWSFNIND-UHFFFAOYSA-N 0 0 430.526 3.208 40 30 IGEBRN C=CCSc1nnc(NC(=O)[C@@H](C)N(c2ccc(Cl)cc2)S(C)(=O)=O)s1 ZINC000223743337 519086550 /nfs/dbraw/zinc/08/65/50/519086550.db2.gz JQOSLOVVTZTTRP-SNVBAGLBSA-N 0 0 432.980 3.263 40 30 IGEBRN C=CCSc1nnc(NC(=O)[C@@H](CC)N(c2ccc(OC)cc2)S(C)(=O)=O)s1 ZINC000222972839 519088238 /nfs/dbraw/zinc/08/82/38/519088238.db2.gz YAGNCDLQNWTOFL-CQSZACIVSA-N 0 0 442.588 3.008 40 30 IGEBRN CC(C)CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1F ZINC000032634996 519571978 /nfs/dbraw/zinc/57/19/78/519571978.db2.gz YJVKTKYXXQYEHQ-VTNSMKTPSA-N 0 0 449.367 3.236 40 30 IGEBRN CC(=O)O[C@@H]1C[C@](O)(C(C)C)[C@H]2[C@@H](OC(=O)c3ccc(O)cc3)C=C(C)C(=O)C[C@@]12C 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CCNC(=O)[C@H]1CC(=O)N(Cc2ccc(OC)cc2)/C(=N/Cc2ccc(OC)cc2)S1 ZINC000036611219 521746982 /nfs/dbraw/zinc/74/69/82/521746982.db2.gz VMEPYDLJAFYXOL-KHUIZHDGSA-N 0 0 441.553 3.230 40 30 IGEBRN COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC(C)C)[C@H]2c1ccc(N(C)C)cc1 ZINC000004761389 523942584 /nfs/dbraw/zinc/94/25/84/523942584.db2.gz PLJHZMFDXTUSGY-UQIDSAAFSA-N 0 0 440.540 3.317 40 30 IGEBRN Cc1ccc(CC(=O)N=C2S[C@H]3CS(=O)(=O)C[C@H]3N2c2cccc(Cl)c2)cc1 ZINC000032502933 524243161 /nfs/dbraw/zinc/24/31/61/524243161.db2.gz OLONVTVCIUTWMA-SCQYRGFBSA-N 0 0 434.970 3.493 40 30 IGEBRN COc1ccccc1CC(=O)N=C1S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cc(C)ccc1C ZINC000101313054 524377500 /nfs/dbraw/zinc/37/75/00/524377500.db2.gz ALDJFRQPXJVOAL-NSUIDEHESA-N 0 0 444.578 3.156 40 30 IGEBRN O=C(CCc1ccccc1)NC1(C#Cc2cncc(C(=O)N3CCOCC3)c2)CCCCC1 ZINC000019370922 526608934 /nfs/dbraw/zinc/60/89/34/526608934.db2.gz SQQKJVXTHOALPY-UHFFFAOYSA-N 0 0 445.563 3.357 40 30 IGEBRN 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BGCKFKYKCKIVEY-GOSISDBHSA-N 0 0 435.528 3.105 40 30 IGEBRN Cc1ccc(S(=O)(=O)Oc2c(C)cccc2/C=N/N=C2\NC(=O)[C@@H](C)S2)cc1C ZINC000013306120 525625312 /nfs/dbraw/zinc/62/53/12/525625312.db2.gz WKEYRBGBOPZMIF-UGVMZYNRSA-N 0 0 431.539 3.321 40 30 IGEBRN Cc1cc(N(CCC#N)CCC#N)ccc1/C=C(/NC(=O)/C=C\c1ccccc1)C(N)=O ZINC000005732801 556064289 /nfs/dbraw/zinc/06/42/89/556064289.db2.gz WKVVCKSPVDUDAC-OMSLWSBISA-N 0 0 427.508 3.285 40 30 IGEBRN COc1ccccc1N=C1NC(=O)/C(=C/c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2OC)S1 ZINC000408720613 556147775 /nfs/dbraw/zinc/14/77/75/556147775.db2.gz AFLFNFUTXSOFOW-NVNXTCNLSA-N 0 0 430.398 3.412 40 30 IGEBRN Brc1ccc(Nc2nc3nonc3nc2N=NCc2c[nH]c3ccccc23)cc1 ZINC000408720797 556148048 /nfs/dbraw/zinc/14/80/48/556148048.db2.gz DJBHKGSUHJNHIS-YVNNLAQVSA-N 0 0 449.272 3.290 40 30 IGEBRN COc1cc(CN=Nc2ncc(F)c(N3CCOCC3)n2)ccc1OCc1ccccc1 ZINC000408730162 556177362 /nfs/dbraw/zinc/17/73/62/556177362.db2.gz ODGDWGRKAGLHRH-WGARJPEWSA-N 0 0 437.475 3.486 40 30 IGEBRN 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427.526 3.191 40 30 IGEBRN C=CCOc1c(Cl)cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)cc1Br ZINC000059139417 557816700 /nfs/dbraw/zinc/81/67/00/557816700.db2.gz IXVCNTAKLILDOJ-UHFFFAOYSA-N 0 0 429.723 3.266 40 30 IGEBRN Cc1ccc(S(=O)(=O)Oc2ccccc2/C=N/NS(=O)(=O)c2ccccc2)cc1 ZINC000059367786 557822396 /nfs/dbraw/zinc/82/23/96/557822396.db2.gz YPENTXNNZYPESC-RCCKNPSSSA-N 0 0 430.507 3.075 40 30 IGEBRN CC[C@H](C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)[C@](C)(OC(C)=O)C(=O)[C@@]2(O)[C@@H](OC)O1 ZINC000230148946 560042110 /nfs/dbraw/zinc/04/21/10/560042110.db2.gz QBTPSJBCRQLPLW-KCVCFLMFSA-N 0 0 438.904 3.119 40 30 biogenic,in-vitro IGEBRN C=CCN1CCN(C(=O)c2ccn(C)n2)C[C@H](Cc2ccc(-c3cccs3)cc2)C1=O ZINC000019290956 568853750 /nfs/dbraw/zinc/85/37/50/568853750.db2.gz BIVWYWDDCXVKEY-FQEVSTJZSA-N 0 0 434.565 3.478 40 30 IGEBRN C=CCOc1cccc(NC(=O)c2cc(S(=O)(=O)N3CCN(C)CC3)ccc2Cl)c1 ZINC000216878761 568859370 /nfs/dbraw/zinc/85/93/70/568859370.db2.gz UVGMDKDUPMHSFJ-UHFFFAOYSA-N 0 0 449.960 3.093 40 30 IGEBRN 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AZKANMQTCYUMLF-QFIPXVFZSA-O 0 0 434.545 3.394 40 30 IGEBRN C=CCSc1n[n+]2c(c(=O)[n-]1)-c1ccccc1N(C(C)=O)[C@@H]2c1ccc([N+](=O)[O-])cc1 ZINC000261365649 569315870 /nfs/dbraw/zinc/31/58/70/569315870.db2.gz UKMKEAGDXCLNKC-FQEVSTJZSA-O 0 0 436.473 3.236 40 30 IGEBRN C=CCSc1n[n+]2c(c(=O)[n-]1)-c1ccccc1N(C(C)=O)[C@@H]2c1ccccc1OC(C)=O ZINC000261366048 569315986 /nfs/dbraw/zinc/31/59/86/569315986.db2.gz XCMGSEHYTFPJNE-QFIPXVFZSA-O 0 0 449.512 3.254 40 30 IGEBRN CC(=O)OC[C@@]12[C@H](OC(C)=O)C[C@@H](C)[C@](C)([C@@H]3C[C@H]4C=CO[C@H]4O3)[C@H]1CCC[C@]21CO1 ZINC000049022525 291352769 /nfs/dbraw/zinc/35/27/69/291352769.db2.gz CNIWQELMLPUFOS-KTEBDBSDSA-N 0 0 434.529 3.358 40 30 biogenic,in-vitro IGEBRN C=CCN1C(=O)[C@@H](CC(=O)Nc2ccccc2C)S/C1=N/S(=O)(=O)c1cccs1 ZINC000008834257 518842206 /nfs/dbraw/zinc/84/22/06/518842206.db2.gz UIXUSXLXBLEGLM-RLBWVDARSA-N 0 0 449.579 3.260 40 30 IGEBRN C=CCSc1nnc(NC(=O)CN(c2ccc(C)c(Cl)c2)S(C)(=O)=O)s1 ZINC000223433941 519085588 /nfs/dbraw/zinc/08/55/88/519085588.db2.gz 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C=CCOc1ccc(N(CC(=O)OC)S(=O)(=O)c2ccc(Br)cc2)cc1 ZINC000224741085 556649052 /nfs/dbraw/zinc/64/90/52/556649052.db2.gz MQTKCOZNNPYBSK-UHFFFAOYSA-N 0 0 440.315 3.382 40 30 IGEBRN C=CCN1C(=S)N[C@H](c2cc(Br)c(O)c(OCC)c2)C(C(=O)OC)=C1C ZINC000013915736 556661877 /nfs/dbraw/zinc/66/18/77/556661877.db2.gz IYJUMNITGMOYBC-OAHLLOKOSA-N 0 0 441.347 3.418 40 30 IGEBRN Oc1ccc(CN=Nc2nnc(N=NCc3ccc(O)cc3O)c3ccccc32)c(O)c1 ZINC000017418639 556677067 /nfs/dbraw/zinc/67/70/67/556677067.db2.gz KHMFQNBWCPWXQN-ASIDMNOUSA-N 0 0 430.424 3.344 40 30 IGEBRN C=CCN(c1ccc(C(=O)NCC2(c3ccccc3)CCOCC2)cc1)S(C)(=O)=O ZINC000225537622 556682767 /nfs/dbraw/zinc/68/27/67/556682767.db2.gz HXURYDZUAFWEMM-UHFFFAOYSA-N 0 0 428.554 3.117 40 30 IGEBRN C=CCSc1nnc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(C)cc3)C2)s1 ZINC000225530419 556682825 /nfs/dbraw/zinc/68/28/25/556682825.db2.gz CREHQESWYXEHET-CQSZACIVSA-N 0 0 438.600 3.164 40 30 IGEBRN CC[C@H](C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cc(Cl)c(OC)cc1OC ZINC000251863814 556808824 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C#CCOc1ccc2ccccc2c1/C=C1\NC(=O)N(Cc2ccc(C(=O)OC)o2)C1=O ZINC000108954060 569253281 /nfs/dbraw/zinc/25/32/81/569253281.db2.gz KDPKZCMFUDOOLC-UYRXBGFRSA-N 0 0 430.416 3.324 40 30 IGEBRN CCOC(=O)[C@]1(C#N)[C@@H](c2ccc(Br)cc2)[C@H]1S(=O)(=O)c1ccccc1 ZINC000252514092 569288197 /nfs/dbraw/zinc/28/81/97/569288197.db2.gz BDXKGNWLCWZTAO-YQVWRLOYSA-N 0 0 434.311 3.462 40 30 IGEBRN CC1(C)SC(=S)N(/N=C2\CCCc3nonc32)[C@H]1N(O)C(=O)NC1CCCCC1 ZINC000008856264 569291304 /nfs/dbraw/zinc/29/13/04/569291304.db2.gz ULNXZUZVMXXPQB-SLDJAQPHSA-N 0 0 438.579 3.282 40 30 IGEBRN C/C(=N\OCC(=O)OCC(=O)c1ccc(Br)s1)c1ccc2c(c1)OCO2 ZINC000009961682 569298640 /nfs/dbraw/zinc/29/86/40/569298640.db2.gz OYRSZCFNDLAQOA-VXLYETTFSA-N 0 0 440.271 3.406 40 30 IGEBRN C=CCNC(=O)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1Br ZINC000002954716 569432379 /nfs/dbraw/zinc/43/23/79/569432379.db2.gz PSXMENTWCMSEDL-YBEGLDIGSA-N 0 0 429.270 3.251 40 30 IGEBRN N#Cc1cccc(NC(=O)O[C@@H]2CO[C@@H]3[C@@H](Nc4nccc(-c5cccs5)n4)CO[C@H]23)c1 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ZINC000036638709 521900083 /nfs/dbraw/zinc/90/00/83/521900083.db2.gz AFGULCOIOPSFKY-PAQRIORXSA-N 0 0 431.377 3.097 40 30 IGEBRN COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OCCOC(C)C)[C@@H]2c1ccc(C)o1 ZINC000013482726 523943628 /nfs/dbraw/zinc/94/36/28/523943628.db2.gz WBRDQFGYAFJPKV-NVMYHKGLSA-N 0 0 445.512 3.169 40 30 IGEBRN Cc1ccc(N2C(=NC(=O)Cc3ccc(Cl)cc3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000101305708 524917188 /nfs/dbraw/zinc/91/71/88/524917188.db2.gz COTYHFAOSADDKW-LNQCCUSDSA-N 0 0 434.970 3.493 40 30 IGEBRN COc1ccc(OC)c([C@H]2c3c(=O)[nH]c(N4CCCCC4)nc3NC3=C2C(=O)CCC3)c1 ZINC000022607069 524920981 /nfs/dbraw/zinc/92/09/81/524920981.db2.gz OJLCAFVCTGNRSO-LJQANCHMSA-N 0 0 436.512 3.342 40 30 IGEBRN N#CC1(c2ccc(NC(=O)[C@@H]3CCCN(S(=O)(=O)c4ccc(F)cc4)C3)cc2)CC1 ZINC000226082259 526439311 /nfs/dbraw/zinc/43/93/11/526439311.db2.gz JPKHRTISRMATKO-MRXNPFEDSA-N 0 0 427.501 3.420 40 30 IGEBRN N#CCc1ccc(NC(=O)C2CCN(S(=O)(=O)CCCc3ccccc3)CC2)cc1 ZINC000010008690 526481707 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3.114 40 30 IGEBRN C=CCNC(=O)c1ccccc1NC(=O)CCCN(c1ccc(C)c(C)c1)S(C)(=O)=O ZINC000010358476 556333482 /nfs/dbraw/zinc/33/34/82/556333482.db2.gz BMVJPLKOHFYDRB-UHFFFAOYSA-N 0 0 443.569 3.404 40 30 IGEBRN Cc1cccc(CC(=O)N=C2S[C@H]3CS(=O)(=O)C[C@H]3N2CCc2ccc(F)cc2)c1 ZINC000032501586 556538086 /nfs/dbraw/zinc/53/80/86/556538086.db2.gz BFFBWGSLCXXKJO-HDLZPDMHSA-N 0 0 446.569 3.016 40 30 IGEBRN Cc1cccc(CC(=O)N=C2S[C@@H]3CS(=O)(=O)C[C@H]3N2c2cccc(Cl)c2)c1 ZINC000032502924 556538295 /nfs/dbraw/zinc/53/82/95/556538295.db2.gz FZWOLPGDACTWRM-LNQCCUSDSA-N 0 0 434.970 3.493 40 30 IGEBRN Cc1ccc(CC(=O)N=C2S[C@H]3CS(=O)(=O)C[C@H]3N2c2ccccc2Cl)cc1 ZINC000032502602 556538338 /nfs/dbraw/zinc/53/83/38/556538338.db2.gz JWGIVHXZASZMKP-SCQYRGFBSA-N 0 0 434.970 3.493 40 30 IGEBRN CC[C@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cc(Cl)c(OC)cc1OC ZINC000032505883 556539324 /nfs/dbraw/zinc/53/93/24/556539324.db2.gz OTWOTAUTCKRLCO-VZEUZJINSA-N 0 0 446.978 3.005 40 30 IGEBRN Cc1ccc(CC(=O)N=C2S[C@@H]3CS(=O)(=O)C[C@H]3N2c2cc(C)ccc2C)cc1 ZINC000032507177 556539551 /nfs/dbraw/zinc/53/95/51/556539551.db2.gz SVSDCAUJDDLJLA-LPDJZZSPSA-N 0 0 428.579 3.456 40 30 IGEBRN CC(C)(C)NNC(C(=O)Nc1cccc(Cl)c1)=C1C(=O)Nc2ccccc2[S@@]1=O ZINC000017214744 556673471 /nfs/dbraw/zinc/67/34/71/556673471.db2.gz KSWKGVYHVCOOAY-NNNVILNKSA-N 0 0 432.933 3.151 40 30 IGEBRN NC(=O)COc1ccc(/C=C2\SC(=Nc3ccc(Br)cc3)NC2=O)cc1 ZINC000408760445 556687250 /nfs/dbraw/zinc/68/72/50/556687250.db2.gz YTGUYTOOSOUEDY-DHDCSXOGSA-N 0 0 432.299 3.205 40 30 IGEBRN N#Cc1c(SCC(=O)Nc2ccc(C(F)(F)F)cc2)sc2c1[nH]c(=O)[nH]c2=O ZINC000013568742 556697897 /nfs/dbraw/zinc/69/78/97/556697897.db2.gz NWAIPKMFYJTXAE-UHFFFAOYSA-N 0 0 426.401 3.311 40 30 IGEBRN C=CCOc1cccc(NC(=O)CCCN(c2cccc([N+](=O)[O-])c2)S(C)(=O)=O)c1 ZINC000222364890 556840350 /nfs/dbraw/zinc/84/03/50/556840350.db2.gz FDAVXUPERJZDCH-UHFFFAOYSA-N 0 0 433.486 3.345 40 30 IGEBRN COc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2C[C@H](C)O)c(OC)c1 ZINC000008926957 556852490 /nfs/dbraw/zinc/85/24/90/556852490.db2.gz AKSYAXHOPLHVNR-BUXKBTBVSA-N 0 0 431.872 3.316 40 30 IGEBRN C=CCOc1c(Cl)cc(C=C2C(=O)NC(=S)N(CC=C)C2=O)cc1Br ZINC000408903355 556885789 /nfs/dbraw/zinc/88/57/89/556885789.db2.gz RLCGLVWRBBUVGA-YRNVUSSQSA-N 0 0 441.734 3.480 40 30 IGEBRN C=CCN1C(=O)/C(=C/c2cc(C)n(-c3ccc(C(=O)OCC)cc3)c2C)C(=O)NC1=S ZINC000408903658 556886130 /nfs/dbraw/zinc/88/61/30/556886130.db2.gz VPEWDXSNWDFGAD-CPNJWEJPSA-N 0 0 437.521 3.084 40 30 IGEBRN CCOc1cc(CN=Nc2ccc([N+](=O)[O-])cn2)cc(I)c1O ZINC000408909619 556887345 /nfs/dbraw/zinc/88/73/45/556887345.db2.gz HPYXWISYOYUNJB-IDUWFGFVSA-N 0 0 428.186 3.145 40 30 IGEBRN C/N=C1/S/C(=C/c2ccc(OCC(=O)Nc3ccc(F)cc3)c(OC)c2)C(=O)N1C ZINC000408928678 556893351 /nfs/dbraw/zinc/89/33/51/556893351.db2.gz DESNZHZICJMKGU-NWJIYFRJSA-N 0 0 429.473 3.384 40 30 IGEBRN CCN1C(=O)/C(=C\c2ccc(O)cc2)S/C1=N\c1cccc(C(=O)N2CCOCC2)c1 ZINC000409150990 556975043 /nfs/dbraw/zinc/97/50/43/556975043.db2.gz 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