smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C=CCN(c1ccc(Cl)c(C(=O)OC)c1)S(=O)(=O)c1ccc(Cl)cc1 ZINC000224717345 518810124 /nfs/dbraw/zinc/81/01/24/518810124.db2.gz SIBJRNQFYWXXOT-UHFFFAOYSA-N 0 0 400.283 4.161 40 30 HIEBRN C=CCOc1ccc(C(=O)N2CCO[C@H](c3cc4cc(F)ccc4cn3)C2)cc1OC ZINC000019550202 519026199 /nfs/dbraw/zinc/02/61/99/519026199.db2.gz CSPDGJOGJJSURP-QHCPKHFHSA-N 0 0 422.456 4.161 40 30 HIEBRN C=CCOc1ccc(NC(=O)[C@@H](CC)N(c2cccc(Cl)c2)S(C)(=O)=O)cc1 ZINC000013712708 519037450 /nfs/dbraw/zinc/03/74/50/519037450.db2.gz VKFAIYIJLWRCSB-LJQANCHMSA-N 0 0 422.934 4.088 40 30 HIEBRN COc1ccc(/C=N/NC2=NC(=O)/C(=C\c3ccc(Br)cc3)S2)cc1 ZINC000016739980 523443086 /nfs/dbraw/zinc/44/30/86/523443086.db2.gz SOQVWVDYMIOXPT-KHGLHOOQSA-N 0 0 416.300 4.052 40 30 HIEBRN COc1ccc(NC(=O)NCCCNc2nc3cc(C)cc(C)c3cc2C#N)cc1 ZINC000020151180 524563864 /nfs/dbraw/zinc/56/38/64/524563864.db2.gz YKQWEBMSPRYTPO-UHFFFAOYSA-N 0 0 403.486 4.356 40 30 HIEBRN Cc1ccc(S(=O)(=O)Oc2ccccc2/C=N\NC(=S)Cc2ccccc2)cc1 ZINC000033715639 525626071 /nfs/dbraw/zinc/62/60/71/525626071.db2.gz IZOVSGGJSRIZCB-KQWNVCNZSA-N 0 0 424.547 4.256 40 30 HIEBRN Oc1ccc2ccccc2c1/C=N/N1CCN(/N=C\c2c(O)ccc3ccccc32)CC1 ZINC000017422560 526354529 /nfs/dbraw/zinc/35/45/29/526354529.db2.gz PMCNJQXQVINAAP-HJVIKEODSA-N 0 0 424.504 4.390 40 30 HIEBRN N#Cc1cc(N)c(N2CCN(c3ccc(F)cc3)CC2)n1Cc1ccc(Cl)cc1 ZINC000225870987 526563419 /nfs/dbraw/zinc/56/34/19/526563419.db2.gz BJNUGMSLLYFDBR-UHFFFAOYSA-N 0 0 409.896 4.109 40 30 HIEBRN N#Cc1ccccc1-c1ccc(/C=N\n2cnc3sc4c(c3c2=O)CCCC4)o1 ZINC000038196334 526733363 /nfs/dbraw/zinc/73/33/63/526733363.db2.gz PRDQQZJLMNUSFV-ROTLSHHCSA-N 0 0 400.463 4.351 40 30 HIEBRN O=[N+]([O-])c1ccc2c(c1)[C@@H](C#Cc1ccccc1)[C@H]1CCCC[C@@]1(N1CCOCC1)O2 ZINC000033322306 527380105 /nfs/dbraw/zinc/38/01/05/527380105.db2.gz SKBBHBNUUXAXJS-GZGNHOFSSA-N 0 0 418.493 4.341 40 30 HIEBRN COc1ccc(OC)c(NC(=NC(=O)c2cccc(C)c2)Nc2nc(C)cc(C)n2)c1 ZINC000002225495 557328498 /nfs/dbraw/zinc/32/84/98/557328498.db2.gz AJLYPGNBYIZLTJ-UHFFFAOYSA-N 0 0 419.485 4.139 40 30 HIEBRN CCCOc1ccccc1CN=Nc1nc(N2CCCCC2)nc(N2CCCCC2)n1 ZINC000408605122 557517215 /nfs/dbraw/zinc/51/72/15/557517215.db2.gz WWTMKKVEYROQBC-HKOYGPOVSA-N 0 0 423.565 4.087 40 30 HIEBRN C=CCOc1ccc(NC(=O)c2ccccc2N(C)S(=O)(=O)c2ccccc2)cc1 ZINC000408618000 557534731 /nfs/dbraw/zinc/53/47/31/557534731.db2.gz IOBHLENOKPESSG-UHFFFAOYSA-N 0 0 422.506 4.329 40 30 HIEBRN Cc1cccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2cccc([N+](=O)[O-])c2)n1 ZINC000004623842 557573818 /nfs/dbraw/zinc/57/38/18/557573818.db2.gz XZDMQSHRDJVPFI-FQEVSTJZSA-N 0 0 415.405 4.081 40 30 HIEBRN CC[C@H]1S/C(=N/S(=O)(=O)c2ccc(Cl)s2)N(c2ccccc2)C1=O ZINC000004744564 557591565 /nfs/dbraw/zinc/59/15/65/557591565.db2.gz HRFLRAWJMJXBGK-WYFZMLARSA-N 0 0 400.934 4.005 40 30 HIEBRN CCOc1cc(/C=C/C(=O)c2ccc(OC)cc2)cc(I)c1O ZINC000408650773 557624009 /nfs/dbraw/zinc/62/40/09/557624009.db2.gz BQNZLMJETZMTGG-RUDMXATFSA-N 0 0 424.234 4.300 40 30 HIEBRN COc1ccc(NC(=O)NCCCNc2nc3c(C)c(C)ccc3cc2C#N)cc1 ZINC000035291935 557680014 /nfs/dbraw/zinc/68/00/14/557680014.db2.gz YEQXCGBEPPVDQD-UHFFFAOYSA-N 0 0 403.486 4.356 40 30 HIEBRN N#Cc1c2c(sc1/N=C/c1cc(Br)ccc1OCCO)CCCC2 ZINC000408719792 557766926 /nfs/dbraw/zinc/76/69/26/557766926.db2.gz SEKDFDCVRGZUJN-SRZZPIQSSA-N 0 0 405.317 4.383 40 30 HIEBRN O=C(c1ccccc1)C1=C(c2ccccc2)NC(=S)N[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000408731876 557795870 /nfs/dbraw/zinc/79/58/70/557795870.db2.gz QIBUIZRQSJOCER-OAQYLSRUSA-N 0 0 415.474 4.408 40 30 HIEBRN OCCSCC/C(=N\N=C(/CCSCCO)c1ccccc1)c1ccccc1 ZINC000008653466 557798847 /nfs/dbraw/zinc/79/88/47/557798847.db2.gz ZLNPVJFWPXYFSD-MBALSZOMSA-N 0 0 416.612 4.111 40 30 HIEBRN O=C1NC(=Nc2ccc(I)cc2)S/C1=C/c1ccccc1 ZINC000408751837 557815984 /nfs/dbraw/zinc/81/59/84/557815984.db2.gz CQTXBPOEGUXPJX-GXDHUFHOSA-N 0 0 406.248 4.183 40 30 HIEBRN C=CCOc1c(Cl)cc(/C=N\c2c(C)n(C)n(-c3ccccc3)c2=O)cc1OC ZINC000100324883 558486396 /nfs/dbraw/zinc/48/63/96/558486396.db2.gz PNMVTLXULITIST-OYKKKHCWSA-N 0 0 411.889 4.462 40 30 HIEBRN Fc1c(F)c(F)c(/C=N\NC(=S)NC23CC4CC(CC(C4)C2)C3)c(F)c1F ZINC000016919428 558809193 /nfs/dbraw/zinc/80/91/93/558809193.db2.gz PJMCWYIHRZGLJU-VAPIAZESSA-N 0 0 403.420 4.149 40 30 HIEBRN O=c1oc2ccccc2c([O-])c1[C@@H](C/C(CC[NH+]1CCCC1)=N/O)c1ccccc1 ZINC000017215208 558825836 /nfs/dbraw/zinc/82/58/36/558825836.db2.gz WGWBUASVGLDXKO-HBTCSRNFSA-N 0 0 406.482 4.337 40 30 HIEBRN O=Cc1cccc(CN=Nc2nnc(N=NCc3cccc(C=O)c3)c3ccccc32)c1 ZINC000017418676 558827516 /nfs/dbraw/zinc/82/75/16/558827516.db2.gz IKVKQOJSTSLISE-BKHCZYBLSA-N 0 0 422.448 4.147 40 30 HIEBRN COc1nc(N)c2c(c1C#N)NC1=C(C(=O)CC(C)(C)C1)[C@@H]2c1ccccc1Cl ZINC000078549515 559012973 /nfs/dbraw/zinc/01/29/73/559012973.db2.gz BFEPHCLHNZKPJP-INIZCTEOSA-N 0 0 408.889 4.398 40 30 HIEBRN C=CCN(c1ccc(C(=O)N[C@@H](C)c2cc(C)c(C)cc2C)cc1)S(C)(=O)=O ZINC000223425780 559120908 /nfs/dbraw/zinc/12/09/08/559120908.db2.gz ACAVLYAZORFIRG-SFHVURJKSA-N 0 0 400.544 4.055 40 30 HIEBRN N#Cc1ccc(C(=O)N2CCC(c3nc(C4CC4)ncc3-c3ccncc3)CC2)cc1 ZINC000013996973 559129864 /nfs/dbraw/zinc/12/98/64/559129864.db2.gz UMYQNIHFESBJKX-UHFFFAOYSA-N 0 0 409.493 4.307 40 30 HIEBRN CCn1c(C)nnc1SCC(=O)Nc1sc2c(c1C#N)CC[C@H](C(C)(C)C)C2 ZINC000013989679 559129866 /nfs/dbraw/zinc/12/98/66/559129866.db2.gz DKXLVAZWPPUNHH-ZDUSSCGKSA-N 0 0 417.604 4.421 40 30 HIEBRN C[C@H]1C[C@H](C)CN(c2nc3ccccc3nc2[C@H](C#N)C(=O)OCc2ccccc2)C1 ZINC000102734272 559152351 /nfs/dbraw/zinc/15/23/51/559152351.db2.gz HLIJUTRTSWJLDG-BJLQDIEVSA-N 0 0 414.509 4.463 40 30 HIEBRN C=CCN(c1ccc(C(=O)Nc2cccc(F)c2)cc1)S(=O)(=O)c1ccccc1 ZINC000224372958 559229636 /nfs/dbraw/zinc/22/96/36/559229636.db2.gz CFPACWDSHRKKOF-UHFFFAOYSA-N 0 0 410.470 4.459 40 30 HIEBRN C=CCN(c1ccc(C(=O)N2CCCC(C)(C)C2)cc1)S(=O)(=O)c1ccccc1 ZINC000224378801 559229762 /nfs/dbraw/zinc/22/97/62/559229762.db2.gz JVXNPOVSARDCKQ-UHFFFAOYSA-N 0 0 412.555 4.330 40 30 HIEBRN C=CCN(c1cc(C(=O)OC)ccc1Cl)S(=O)(=O)c1ccc(Cl)cc1 ZINC000224717698 559253413 /nfs/dbraw/zinc/25/34/13/559253413.db2.gz QIOQGOIRTNQQSX-UHFFFAOYSA-N 0 0 400.283 4.161 40 30 HIEBRN C=CCN(c1ccc(C(=O)OC)cc1)S(=O)(=O)c1cc(Cl)ccc1Cl ZINC000224932789 559264419 /nfs/dbraw/zinc/26/44/19/559264419.db2.gz QIZJMFPOMOBGGR-UHFFFAOYSA-N 0 0 400.283 4.161 40 30 HIEBRN C=CCN(c1cccc(C(=O)OC)c1C)S(=O)(=O)c1cc(Cl)ccc1Cl ZINC000224939720 559264462 /nfs/dbraw/zinc/26/44/62/559264462.db2.gz SZTNJNWTELYAAC-UHFFFAOYSA-N 0 0 414.310 4.470 40 30 HIEBRN C=CCN(c1cccc(Br)c1)S(=O)(=O)c1ccc(OC)c(Cl)c1 ZINC000224950818 559264921 /nfs/dbraw/zinc/26/49/21/559264921.db2.gz KFMUHXMUMXMGNM-UHFFFAOYSA-N 0 0 416.724 4.492 40 30 HIEBRN C=CCSc1nnc(NC(=O)COc2ccc(CC)cc2Br)s1 ZINC000225165966 559271414 /nfs/dbraw/zinc/27/14/14/559271414.db2.gz MCLKASZGGQCSFA-UHFFFAOYSA-N 0 0 414.350 4.159 40 30 HIEBRN CCOc1cc([C@H]2NC(=S)N(C)C(C)=C2C(C)=O)ccc1OCc1ccccc1 ZINC000169936283 559277313 /nfs/dbraw/zinc/27/73/13/559277313.db2.gz SRFMUCCZTUUCBX-JOCHJYFZSA-N 0 0 410.539 4.388 40 30 HIEBRN CC(C)(C)c1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2C[C@H]2CCCO2)cc1 ZINC000000795032 559279810 /nfs/dbraw/zinc/27/98/10/559279810.db2.gz QEUNCAKSPLGJQE-YLJYHZDGSA-N 0 0 409.482 4.334 40 30 HIEBRN CCc1ccccc1NC(=O)CSc1nc2cc3c(cc2cc1C#N)OCCO3 ZINC000001354973 560577315 /nfs/dbraw/zinc/57/73/15/560577315.db2.gz BMFCXISWLADKGP-UHFFFAOYSA-N 0 0 405.479 4.171 40 30 HIEBRN CCOc1ccc(NC(=O)CSc2nc3cc(OC)c(OC)cc3cc2C#N)cc1 ZINC000001355207 560577504 /nfs/dbraw/zinc/57/75/04/560577504.db2.gz SMUKQXQXYBHHBN-UHFFFAOYSA-N 0 0 423.494 4.253 40 30 HIEBRN CC(O)=C1C(=O)C(=O)N(c2cc(C(C)(C)C)on2)[C@@H]1c1ccc(Br)cc1 ZINC000004103203 560601054 /nfs/dbraw/zinc/60/10/54/560601054.db2.gz REDWOKIPBOARTP-MRXNPFEDSA-N 0 0 419.275 4.224 40 30 HIEBRN C#CCOc1ccc([C@H]2Nc3ccccc3C(=O)N2c2ccc(OC)cc2)cc1OC ZINC000004458494 560606942 /nfs/dbraw/zinc/60/69/42/560606942.db2.gz MAOPVIXQBHAQJK-DEOSSOPVSA-N 0 0 414.461 4.487 40 30 HIEBRN Cc1cccc(NC(=O)C2=C(C)NC3=C(C(=O)C[C@H](C)C3)[C@H]2c2ccc(F)cc2)n1 ZINC000004802945 560608943 /nfs/dbraw/zinc/60/89/43/560608943.db2.gz CQJJNDWWVWJGAC-DMZKTXOQSA-N 0 0 405.473 4.382 40 30 HIEBRN COc1ccc([C@@H]2C(C(=O)Nc3ccc(C)cn3)=C(C)NC3=C2C(=O)C[C@@H](C)C3)cc1 ZINC000004944110 560616159 /nfs/dbraw/zinc/61/61/59/560616159.db2.gz RMYOMFWUNSQUID-NPMXOYFQSA-N 0 0 417.509 4.251 40 30 HIEBRN COc1ccc([C@H]2C(C(=O)Nc3ccc(C)cn3)=C(C)NC3=C2C(=O)C[C@@H](C)C3)cc1 ZINC000004944111 560616161 /nfs/dbraw/zinc/61/61/61/560616161.db2.gz RMYOMFWUNSQUID-WNSKOXEYSA-N 0 0 417.509 4.251 40 30 HIEBRN COc1cc([N+](=O)[O-])ccc1NC(=O)CSc1nc2cc(C)ccc2cc1C#N ZINC000004959796 560620890 /nfs/dbraw/zinc/62/08/90/560620890.db2.gz ZRIWAUVBDUEYNN-UHFFFAOYSA-N 0 0 408.439 4.063 40 30 HIEBRN COc1cc(C=NN2C(=O)CSC2=S)ccc1OCc1ccc(Cl)cc1 ZINC000005517479 560626874 /nfs/dbraw/zinc/62/68/74/560626874.db2.gz CMUIEXKKCCLQKZ-AWQFTUOYSA-N 0 0 406.916 4.122 40 30 HIEBRN COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1cccc(Br)c1 ZINC000408791029 560641598 /nfs/dbraw/zinc/64/15/98/560641598.db2.gz ZYVMHDMYJACPQK-QGZVFWFLSA-N 0 0 410.267 4.191 40 30 HIEBRN C=CCc1cc(/C=C2\S[C@@H](Nc3ccc(CC)cc3)NC2=O)ccc1OCC#N ZINC000408786709 560641725 /nfs/dbraw/zinc/64/17/25/560641725.db2.gz UWUPCACMBGSNKI-RNHBDSLOSA-N 0 0 405.523 4.479 40 30 HIEBRN O=C(COc1ccc(/C=N\c2cc(Cl)cc(Cl)c2)cc1)NC[C@@H]1CCCO1 ZINC000408802354 560642825 /nfs/dbraw/zinc/64/28/25/560642825.db2.gz ZKSJUUUJWSIFNH-BPNSQTJDSA-N 0 0 407.297 4.418 40 30 HIEBRN COc1ccc(C)cc1/N=C\c1ccc(OCC(=O)NCCc2ccccc2)cc1 ZINC000408805411 560643371 /nfs/dbraw/zinc/64/33/71/560643371.db2.gz JWVZQCILVPBPHS-PKAZHMFMSA-N 0 0 402.494 4.492 40 30 HIEBRN COc1cc(/C=C2\SC(Nc3cc(Cl)ccc3C)NC2=O)ccc1OCC#N ZINC000408812586 560644206 /nfs/dbraw/zinc/64/42/06/560644206.db2.gz NEIYFPGZXWAOAL-UHFFFAOYSA-N 0 0 414.894 4.322 40 30 HIEBRN CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1cc(Cl)ccc1OC ZINC000408839941 560645900 /nfs/dbraw/zinc/64/59/00/560645900.db2.gz BNWIPXZCBKPWIS-LJQANCHMSA-N 0 0 409.869 4.480 40 30 HIEBRN CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1cc2c(cc1Cl)OCO2 ZINC000408845378 560646478 /nfs/dbraw/zinc/64/64/78/560646478.db2.gz WHMBKQWABRZNSF-IBGZPJMESA-N 0 0 423.852 4.200 40 30 HIEBRN CC[C@H](C)Oc1c(Br)cc(/C=C2\S/C(=N/C)N(C)C2=O)cc1OC ZINC000408859434 560647850 /nfs/dbraw/zinc/64/78/50/560647850.db2.gz XGFKFNGRFKQJEQ-IAMRBPOOSA-N 0 0 413.337 4.167 40 30 HIEBRN COc1ccc(OC)c(/C=C2\SC(=Nc3cc(Cl)ccc3OC)NC2=O)c1 ZINC000408875955 560649350 /nfs/dbraw/zinc/64/93/50/560649350.db2.gz MQXKPXYFAXCQAO-MFOYZWKCSA-N 0 0 404.875 4.257 40 30 HIEBRN C=CCN1C(=O)/C(=C/c2cc(C)n(-c3ccccc3C(C)C)c2C)C(=O)NC1=S ZINC000408902845 560652336 /nfs/dbraw/zinc/65/23/36/560652336.db2.gz RXLXLIDIUNTGEE-CPNJWEJPSA-N 0 0 407.539 4.030 40 30 HIEBRN CCOc1cc(Br)c(/C=N/c2ccc(N3CCOCC3)cc2)cc1OC ZINC000408931592 560654988 /nfs/dbraw/zinc/65/49/88/560654988.db2.gz NQHNKCWEUBJAQG-HYARGMPZSA-N 0 0 419.319 4.444 40 30 HIEBRN COc1cc(Br)cc(/C=C2/SC(=Nc3ccc(C)cc3)NC2=O)c1O ZINC000408960191 560657654 /nfs/dbraw/zinc/65/76/54/560657654.db2.gz DGTCXBUNNRKUGY-OVCLIPMQSA-N 0 0 419.300 4.363 40 30 HIEBRN C=CCN1C(=O)S/C(=C/c2cc(C)n(-c3cc(C(=O)OC)ccc3C)c2C)C1=O ZINC000409072620 560673407 /nfs/dbraw/zinc/67/34/07/560673407.db2.gz JVOLYETZITZTKC-XDHOZWIPSA-N 0 0 410.495 4.411 40 30 HIEBRN Cc1cc(CN=Nc2ccc(C(F)(F)F)cn2)c(C)n1-c1ccc(C(N)=O)cc1 ZINC000409096325 560675783 /nfs/dbraw/zinc/67/57/83/560675783.db2.gz KROJKBVXJDBEDI-NSKAYECMSA-N 0 0 401.392 4.053 40 30 HIEBRN O=[N+]([O-])c1ccc(Cn2cc(CN=Nc3ncccc3[N+](=O)[O-])c3ccccc32)cc1 ZINC000409106008 560678532 /nfs/dbraw/zinc/67/85/32/560678532.db2.gz PWIOUDKAYOLHBE-FSJBWODESA-N 0 0 416.397 4.347 40 30 HIEBRN C=CCN1C(=O)N/C(=C/c2cc(Cl)c(OCc3cccc(C)c3)c(OC)c2)C1=O ZINC000409131799 560680521 /nfs/dbraw/zinc/68/05/21/560680521.db2.gz YYKLOUPVAJGLJR-WOJGMQOQSA-N 0 0 412.873 4.315 40 30 HIEBRN COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1ccc(OCc2ccc(C)cc2)cc1 ZINC000409128489 560681358 /nfs/dbraw/zinc/68/13/58/560681358.db2.gz IJQLMQXTJQHKAR-OAQYLSRUSA-N 0 0 419.477 4.038 40 30 HIEBRN C=CCN1C(=O)N/C(=C/c2cc(C)n(-c3ccc(Br)c(C)c3)c2C)C1=O ZINC000409130075 560681727 /nfs/dbraw/zinc/68/17/27/560681727.db2.gz IFMSUWFWIVHSOH-WOJGMQOQSA-N 0 0 414.303 4.244 40 30 HIEBRN C=CCN1C(=O)S/C(=C\c2cn(CC(=O)N3CCCC3)c3c2cccc3CC)C1=O ZINC000409141280 560683475 /nfs/dbraw/zinc/68/34/75/560683475.db2.gz HZAXGNYPVBVOCP-UYRXBGFRSA-N 0 0 423.538 4.048 40 30 HIEBRN COc1ccc([N+](=O)[O-])cc1C=Nn1c(=O)c2ccccc2nc1C1CCCCC1 ZINC000409281568 560706254 /nfs/dbraw/zinc/70/62/54/560706254.db2.gz MWHUJMPMFZSOKH-UHFFFAOYSA-N 0 0 406.442 4.243 40 30 HIEBRN CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccccc1OC(C)C ZINC000409287962 560707115 /nfs/dbraw/zinc/70/71/15/560707115.db2.gz BERQQNHJLDJTFW-UHFFFAOYSA-N 0 0 414.303 4.391 40 30 HIEBRN Cc1cc(C=Nn2c(=O)c3cc(Br)ccc3nc2C(C)(C)C)c(C)[nH]1 ZINC000409289433 560707227 /nfs/dbraw/zinc/70/72/27/560707227.db2.gz MRYQZXBEXCCYBO-UHFFFAOYSA-N 0 0 401.308 4.284 40 30 HIEBRN CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(O)cc1 ZINC000409300919 560707917 /nfs/dbraw/zinc/70/79/17/560707917.db2.gz BAXDXWULKXUHFG-UHFFFAOYSA-N 0 0 400.276 4.044 40 30 HIEBRN COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3ccc(O)cc3)cc21 ZINC000409301818 560708062 /nfs/dbraw/zinc/70/80/62/560708062.db2.gz BGKCBNFMWQXFJG-UHFFFAOYSA-N 0 0 411.417 4.406 40 30 HIEBRN C#CCOc1ccc(C=Nn2c(=O)c3ccccc3nc2C2CCCCC2)cc1OC ZINC000409308815 560708380 /nfs/dbraw/zinc/70/83/80/560708380.db2.gz YQNZUVQCYDWIKY-UHFFFAOYSA-N 0 0 415.493 4.347 40 30 HIEBRN CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(O)cc1 ZINC000409327119 560709587 /nfs/dbraw/zinc/70/95/87/560709587.db2.gz QCJOVGHVWDRTBG-GFCCVEGCSA-N 0 0 400.276 4.260 40 30 HIEBRN C=CCn1c(CNC(=O)c2ccccc2F)nnc1SCc1ccc(Cl)cc1 ZINC000409326645 560709617 /nfs/dbraw/zinc/70/96/17/560709617.db2.gz CYDHFMRMIQMRAK-UHFFFAOYSA-N 0 0 416.909 4.479 40 30 HIEBRN O=c1c2cc(Br)ccc2nc(C2CCCCC2)n1N=Cc1cccnc1 ZINC000409327881 560709705 /nfs/dbraw/zinc/70/97/05/560709705.db2.gz XNMNOVAWNBOYPI-UHFFFAOYSA-N 0 0 411.303 4.484 40 30 HIEBRN C=CCOc1cccc(/C=C2/SC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)c1 ZINC000409332774 560710559 /nfs/dbraw/zinc/71/05/59/560710559.db2.gz RSNNIVOWACJZKJ-CPNJWEJPSA-N 0 0 408.479 4.235 40 30 HIEBRN C=CCN1C(=O)/C(=C\c2cc(OC)c(OCC)cc2Br)SC1=S ZINC000409338309 560712508 /nfs/dbraw/zinc/71/25/08/560712508.db2.gz HOITYAAEJKDSPS-RIYZIHGNSA-N 0 0 414.346 4.244 40 30 HIEBRN Cc1cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)c(C)n1-c1cccc(Cl)c1C ZINC000409357823 560715606 /nfs/dbraw/zinc/71/56/06/560715606.db2.gz KHXLFICCEFECLZ-UHFFFAOYSA-N 0 0 406.873 4.354 40 30 HIEBRN CCCCCCCCCCCCNC(=O)C(=O)NCCc1ccc(OC)c(OC)c1 ZINC000105677364 560738913 /nfs/dbraw/zinc/73/89/13/560738913.db2.gz RFUSLMWZJDIBHE-UHFFFAOYSA-N 0 0 420.594 4.400 40 30 HIEBRN C=CCN1C(=O)/C(=C/c2cc(Br)c(OCC)c(OC)c2)SC1=S ZINC000006209311 560740381 /nfs/dbraw/zinc/74/03/81/560740381.db2.gz SFDXHHMVXDNOPN-LCYFTJDESA-N 0 0 414.346 4.244 40 30 HIEBRN C=CCn1c(COc2ccc(OC)cc2)nnc1SCC(=O)Nc1ccc(C)cc1 ZINC000013845558 560828815 /nfs/dbraw/zinc/82/88/15/560828815.db2.gz QMNQBCHAKDZSIQ-UHFFFAOYSA-N 0 0 424.526 4.091 40 30 HIEBRN C=CCn1c(Cc2ccc(OC)cc2)nnc1SCC(=O)Nc1ccc(C)c(C)c1 ZINC000014091855 560837996 /nfs/dbraw/zinc/83/79/96/560837996.db2.gz YAWMEVOLLYHCFO-UHFFFAOYSA-N 0 0 422.554 4.411 40 30 HIEBRN COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(C)=O)[C@@H]3c3ccccc3Cl)c2c1 ZINC000015920403 560857335 /nfs/dbraw/zinc/85/73/35/560857335.db2.gz KXIASTKSLLFDNO-NRFANRHFSA-N 0 0 424.884 4.357 40 30 HIEBRN COc1ccccc1[C@H]1C(C(=O)c2ccc(C)cc2)=C(O)C(=O)N1c1cccnc1 ZINC000019138672 560871937 /nfs/dbraw/zinc/87/19/37/560871937.db2.gz UPNNUWSYHBSJAU-NRFANRHFSA-N 0 0 400.434 4.182 40 30 HIEBRN C=CCNC(=O)C1(Cc2ccc(-c3ccccc3)cc2)CCN(C(=O)C2CC2)CC1 ZINC000257207809 568456109 /nfs/dbraw/zinc/45/61/09/568456109.db2.gz BJJIFPDRNNNCKJ-UHFFFAOYSA-N 0 0 402.538 4.217 40 30 HIEBRN O=c1[nH]c2ccccc2c2c1[C@H](c1ccccc1)NC(=Nc1nc3ccccc3o1)N2 ZINC000022418716 568486385 /nfs/dbraw/zinc/48/63/85/568486385.db2.gz YTAVILPDBNGVIJ-FQEVSTJZSA-N 0 0 407.433 4.462 40 30 HIEBRN C=CCn1c(SCC(=O)c2cccc([N+](=O)[O-])c2)nnc1-c1ccc(OC)cc1 ZINC000033728556 568697859 /nfs/dbraw/zinc/69/78/59/568697859.db2.gz GWPDNIILWJXAAB-UHFFFAOYSA-N 0 0 410.455 4.023 40 30 HIEBRN C=CCOc1ccccc1[C@H]1C(C(=O)OC)C(c2ccc(Cl)cc2)=Nc2ncnn21 ZINC000059227920 568702968 /nfs/dbraw/zinc/70/29/68/568702968.db2.gz AFPOAPZHQBPNTN-FQEVSTJZSA-N 0 0 422.872 4.096 40 30 HIEBRN N#Cc1ccccc1C(=O)N1CCC[C@]2(CCCN2c2ncnc3ccsc32)CC1 ZINC000585100031 568742119 /nfs/dbraw/zinc/74/21/19/568742119.db2.gz CSBSOZDGQTXIAJ-QHCPKHFHSA-N 0 0 417.538 4.228 40 30 HIEBRN COc1cc(/C=N/O)cc(I)c1OCc1cccc(Cl)c1 ZINC000253560322 568754904 /nfs/dbraw/zinc/75/49/04/568754904.db2.gz ARHJWUAFOWKBSO-QGMBQPNBSA-N 0 0 417.630 4.340 40 30 HIEBRN COc1ccc(COc2nn(Cc3ccc(Cl)c(Cl)c3)c(N)c2C#N)cc1 ZINC000225847387 568783327 /nfs/dbraw/zinc/78/33/27/568783327.db2.gz FVQZDJQGUIIXMV-UHFFFAOYSA-N 0 0 403.269 4.280 40 30 HIEBRN Cc1ccc2c(c1)-c1nc(N)c(C#N)c(-c3ccc(Cl)cc3)c1CCS2(=O)=O ZINC000031895417 568878690 /nfs/dbraw/zinc/87/86/90/568878690.db2.gz KLQUWHRFSVSGAU-UHFFFAOYSA-N 0 0 409.898 4.161 40 30 HIEBRN CCOC[C@@]1(C#N)[C@H](c2ccc(CC)cc2)[C@@H]1S(=O)(=O)c1ccc(Cl)cc1 ZINC000218522039 568880326 /nfs/dbraw/zinc/88/03/26/568880326.db2.gz CBVJHZWEWQVOQD-HKBOAZHASA-N 0 0 403.931 4.389 40 30 HIEBRN C=CCN[C@@H]1c2cc(-c3ccc(F)cc3)cnc2Sc2nc(-c3ccncc3)nn21 ZINC000072396318 568920098 /nfs/dbraw/zinc/92/00/98/568920098.db2.gz OWGBNLVEIRQVFX-FQEVSTJZSA-N 0 0 416.485 4.328 40 30 HIEBRN C=CCNC(=O)c1cc2cc(N(CC)S(=O)(=O)c3ccc(C)cc3)ccc2s1 ZINC000013609891 569000296 /nfs/dbraw/zinc/00/02/96/569000296.db2.gz GMVKSIOWBQMZRY-UHFFFAOYSA-N 0 0 414.552 4.341 40 30 HIEBRN C=CCn1c(SCC(=O)c2cccc([N+](=O)[O-])c2)nc2sc(C)c(C)c2c1=O ZINC000016755598 569005457 /nfs/dbraw/zinc/00/54/57/569005457.db2.gz YJFOBZNMPQLWQW-UHFFFAOYSA-N 0 0 415.496 4.144 40 30 HIEBRN Cc1nc2ccccc2n1C[C@@H](O)Cn1c2ccc(C)cc2c2c1/C(=N/O)CCC2 ZINC000017836273 569005793 /nfs/dbraw/zinc/00/57/93/569005793.db2.gz JGLNEYZMCHAXFN-IXPCLDGGSA-N 0 0 402.498 4.184 40 30 HIEBRN C=CCNC(=O)[C@]1(Cc2ccccc2-c2cccnc2)CCCN(C(=O)C2CCC2)C1 ZINC000019015717 569017739 /nfs/dbraw/zinc/01/77/39/569017739.db2.gz XNBAMGAUMXVFCL-SANMLTNESA-N 0 0 417.553 4.002 40 30 HIEBRN CCc1ccc2nc(NCCNC(=O)c3ccccc3Br)c(C#N)cc2c1 ZINC000035311043 569030766 /nfs/dbraw/zinc/03/07/66/569030766.db2.gz ZIFMPKRUMAORRT-UHFFFAOYSA-N 0 0 423.314 4.273 40 30 HIEBRN Cc1cc2cc(C#N)c(N3CCCN(C(=O)NCc4ccccc4)CC3)nc2cc1C ZINC000035313844 569030981 /nfs/dbraw/zinc/03/09/81/569030981.db2.gz WZRHFWZHHBVETP-UHFFFAOYSA-N 0 0 413.525 4.145 40 30 HIEBRN Cc1ccc(C(=O)NC(=S)Nc2sc3c(c2C#N)CC[C@H](C)C3)cc1[N+](=O)[O-] ZINC000017089947 569274629 /nfs/dbraw/zinc/27/46/29/569274629.db2.gz UHLPWXGMROIAPN-JTQLQIEISA-N 0 0 414.512 4.088 40 30 HIEBRN C=CCOc1ccc(NC(=O)CCCN(c2cccc(Cl)c2)S(C)(=O)=O)cc1 ZINC000008477915 569341590 /nfs/dbraw/zinc/34/15/90/569341590.db2.gz ADFCNJGYGXRNPP-UHFFFAOYSA-N 0 0 422.934 4.090 40 30 HIEBRN CCN1C(=O)/C(=C\c2ccc(N3CCOCC3)cc2)S/C1=N/c1ccc(F)cc1 ZINC000009265657 569362257 /nfs/dbraw/zinc/36/22/57/569362257.db2.gz QQOPXUFHRCOWTP-WJGQKVTCSA-N 0 0 411.502 4.286 40 30 HIEBRN C#CCOc1c(Cl)cc(/C=N\OCC(=O)Nc2ccc(Cl)cc2)cc1OC ZINC000108932236 569362924 /nfs/dbraw/zinc/36/29/24/569362924.db2.gz XSHCFJXFROBPJT-JJFYIABZSA-N 0 0 407.253 4.003 40 30 HIEBRN C/N=C1\S/C(=C\c2cn(Cc3cccc(C(=O)OC)c3)c3ccccc23)C(=O)N1C ZINC000110271089 569363000 /nfs/dbraw/zinc/36/30/00/569363000.db2.gz WMAWWDCQXBOMBD-YVOCRCSPSA-N 0 0 419.506 4.008 40 30 HIEBRN N#Cc1ccccc1CN1C(=O)S/C(=C/c2cc(Br)ccc2O)C1=O ZINC000409171443 569386734 /nfs/dbraw/zinc/38/67/34/569386734.db2.gz BKPIMLDXDVOJEL-LZYBPNLTSA-N 0 0 415.268 4.263 40 30 HIEBRN N#Cc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(F)c(Cl)c3)C2=O)cc1 ZINC000409217915 569386889 /nfs/dbraw/zinc/38/68/89/569386889.db2.gz FTAIWHXOOXCNNP-FRKPEAEDSA-N 0 0 415.833 4.026 40 30 HIEBRN CCOc1ccc2nc(NCCNC(=O)Nc3cccc(Cl)c3)c(C#N)cc2c1 ZINC000019519959 569422175 /nfs/dbraw/zinc/42/21/75/569422175.db2.gz FBROVASAOGDVST-UHFFFAOYSA-N 0 0 409.877 4.392 40 30 HIEBRN C=CCNc1nc2c(s1)C[C@]1(C)CC[C@@H]([C@H](C)C(=O)N(CC)CC)[C@H](O)[C@H]1[C@@H]2C ZINC000003840491 291260836 /nfs/dbraw/zinc/26/08/36/291260836.db2.gz OMWFYYHTVRXEOT-LRGPAACISA-N 0 0 419.635 4.299 40 30 biogenic,in-vitro HIEBRN CC(N=Nc1nc(Nc2ccccc2)nc(N2CCCCC2)n1)c1ccc(N)cc1 ZINC000033960868 518467634 /nfs/dbraw/zinc/46/76/34/518467634.db2.gz SYVCZBIDZYJKIL-LQKURTRISA-N 0 0 402.506 4.024 40 30 HIEBRN C=CC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@@H]21 ZINC000067665369 518682567 /nfs/dbraw/zinc/68/25/67/518682567.db2.gz PHAXMMMKRGSDIV-KKZPJREQSA-N 0 0 416.558 4.362 40 30 in-vitro HIEBRN C=CCN(c1cc(Cl)ccc1Cl)S(=O)(=O)c1ccc2c(c1)OCCO2 ZINC000224830923 518805133 /nfs/dbraw/zinc/80/51/33/518805133.db2.gz SEDPQTIGUKJPKZ-UHFFFAOYSA-N 0 0 400.283 4.146 40 30 HIEBRN C=CCN(c1ccc(C(=O)N[C@@H](CC(C)C)c2ccccc2)cc1)S(C)(=O)=O ZINC000022512580 518807636 /nfs/dbraw/zinc/80/76/36/518807636.db2.gz ZTDLILFDIWZZNJ-NRFANRHFSA-N 0 0 400.544 4.156 40 30 HIEBRN CCCCC(=N\O)/C(=N\NS(=O)(=O)c1ccc(C)cc1)c1ccc(CC)cc1 ZINC000055129079 519904313 /nfs/dbraw/zinc/90/43/13/519904313.db2.gz IYUSRONRHLPGCQ-VHWNHXCPSA-N 0 0 401.532 4.260 40 30 HIEBRN CCOC(=O)C(C#N)(CCc1ccc([N+](=O)[O-])cc1)CCc1ccc([N+](=O)[O-])cc1 ZINC000001666549 520407889 /nfs/dbraw/zinc/40/78/89/520407889.db2.gz VHTMPLBPFWXKOY-UHFFFAOYSA-N 0 0 411.414 4.141 40 30 HIEBRN COCCN1C(=O)/C(=C/c2cccn2-c2ccc(O)cc2)S/C1=N\c1ccccc1 ZINC000016194363 523785442 /nfs/dbraw/zinc/78/54/42/523785442.db2.gz HUGWIIADDWFUPY-BLOQEJBCSA-N 0 0 419.506 4.433 40 30 HIEBRN COc1ccc(N2C(=O)/C(=C\c3ccc(OCC#N)c(OC)c3)SC2=S)cc1 ZINC000043079767 524386466 /nfs/dbraw/zinc/38/64/66/524386466.db2.gz SLYCDAYFQLHVEM-LDADJPATSA-N 0 0 412.492 4.012 40 30 HIEBRN Cc1cccn2c(=O)c(/C=N/c3cccc(C(F)(F)F)c3)c(N3CCCC3)nc12 ZINC000102944772 525457665 /nfs/dbraw/zinc/45/76/65/525457665.db2.gz SKJUVMKMBFFDQD-DHRITJCHSA-N 0 0 400.404 4.373 40 30 HIEBRN Cc1c2c(cc3c1OCN(Cc1ccccn1)C3)C(=O)/C(=C/c1ccc(F)cc1)O2 ZINC000032501361 525933219 /nfs/dbraw/zinc/93/32/19/525933219.db2.gz IJPLESQQGDRUTA-FBHDLOMBSA-N 0 0 402.425 4.497 40 30 HIEBRN C=CCOc1ccccc1C=C1SC(=O)N(CC(=O)c2ccc([N+](=O)[O-])cc2)C1=O ZINC000408536114 557327542 /nfs/dbraw/zinc/32/75/42/557327542.db2.gz YELCUVBQCXVTNN-UNOMPAQXSA-N 0 0 424.434 4.079 40 30 HIEBRN C#CCOc1ccc([C@H](C[N+](=O)[O-])Sc2nnc(C)n2-c2ccc(C)cc2)cc1 ZINC000408571602 557468960 /nfs/dbraw/zinc/46/89/60/557468960.db2.gz PEVUNNYJCAAWKE-FQEVSTJZSA-N 0 0 408.483 4.006 40 30 HIEBRN COC(=O)c1ccccc1-n1c(C)cc(C=NNc2nc3ccccc3n2C)c1C ZINC000408656268 557639423 /nfs/dbraw/zinc/63/94/23/557639423.db2.gz LVRMTXRMBISUBM-ZVHZXABRSA-N 0 0 401.470 4.213 40 30 HIEBRN COc1cc([N+](=O)[O-])ccc1NC=c1c(C)c(C#N)c2nc3ccccc3n2c1=O ZINC000005276868 557643171 /nfs/dbraw/zinc/64/31/71/557643171.db2.gz YRQSEVQIUYMZJL-FOKLQQMPSA-N 0 0 401.382 4.041 40 30 HIEBRN COc1cc(/C=C2/SC(=O)N(Cc3ccc(Cl)cc3)C2=O)ccc1OCC#N ZINC000008112849 557772665 /nfs/dbraw/zinc/77/26/65/557772665.db2.gz SHLDYZGDOUPPTA-WOJGMQOQSA-N 0 0 414.870 4.487 40 30 HIEBRN Cc1ccc(N2C(=O)[C@H]3[C@H](C2=O)C2(C=O)c4ccccc4C3(C)c3ccccc32)cc1C ZINC000408726278 557780530 /nfs/dbraw/zinc/78/05/30/557780530.db2.gz AWPSHCPHPHHWFV-QULSYZCUSA-N 0 0 421.496 4.227 40 30 HIEBRN O=C1N/C(=N/c2ccccc2Br)S/C1=C\c1ccc([N+](=O)[O-])cc1 ZINC000008435821 557788958 /nfs/dbraw/zinc/78/89/58/557788958.db2.gz WWUPKIKRVDAXBU-ZROIWOOFSA-N 0 0 404.245 4.249 40 30 HIEBRN O=C(c1ccccc1)C1=C(c2ccccc2)NC(=S)N[C@@H]1c1ccc([N+](=O)[O-])o1 ZINC000408730491 557791219 /nfs/dbraw/zinc/79/12/19/557791219.db2.gz GVTJMLWENGBJQH-LJQANCHMSA-N 0 0 405.435 4.001 40 30 HIEBRN CN(C)c1ccc(/C=N/c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)cc1 ZINC000408730595 557792289 /nfs/dbraw/zinc/79/22/89/557792289.db2.gz ROSSSJGUKWXARR-KOEQRZSOSA-N 0 0 419.550 4.250 40 30 HIEBRN COCc1cc(C)nc(N=NCc2ccc(OCc3ccccc3)c(OC)c2)c1C#N ZINC000408730674 557793105 /nfs/dbraw/zinc/79/31/05/557793105.db2.gz TUTGBZMGZKHRCK-WGARJPEWSA-N 0 0 416.481 4.442 40 30 HIEBRN Cc1ccc(N=C2NC(=O)/C(=C/c3cc4c(cc3[N+](=O)[O-])OCO4)S2)cc1Cl ZINC000408737990 557800248 /nfs/dbraw/zinc/80/02/48/557800248.db2.gz HINFXMZTYMPTKJ-BNCCVWRVSA-N 0 0 417.830 4.177 40 30 HIEBRN O=C1NC(=Nc2ccccc2I)S/C1=C/c1ccccc1 ZINC000408748521 557813068 /nfs/dbraw/zinc/81/30/68/557813068.db2.gz DLODELZDLGYJDD-GXDHUFHOSA-N 0 0 406.248 4.183 40 30 HIEBRN O=C1NC(=Nc2ccc([N+](=O)[O-])cc2Cl)S/C1=C/c1cccc([N+](=O)[O-])c1 ZINC000408751841 557815982 /nfs/dbraw/zinc/81/59/82/557815982.db2.gz CVDLHJNNGLORBS-VGOFMYFVSA-N 0 0 404.791 4.048 40 30 HIEBRN CC(=O)Oc1ccc(/C=C2\SC(=Nc3ccc(Br)cc3)NC2=O)cc1 ZINC000408754989 557817044 /nfs/dbraw/zinc/81/70/44/557817044.db2.gz SYWHAAAZOIALES-YBEGLDIGSA-N 0 0 417.284 4.266 40 30 HIEBRN COc1ccc(CN/N=C/c2cc(Br)ccc2OC(C)C)cc1OC ZINC000020196361 558345255 /nfs/dbraw/zinc/34/52/55/558345255.db2.gz VYBSMGMIDAYCCT-WSDLNYQXSA-N 0 0 407.308 4.377 40 30 HIEBRN O=C1C(O)=C(c2ccccc2)[C@]12CS[C@@]1(CS2)C(=O)C(O)=C1c1ccccc1 ZINC000028087498 558690877 /nfs/dbraw/zinc/69/08/77/558690877.db2.gz ODTMCQFJRBEHHM-FGZHOGPDSA-N 0 0 408.500 4.048 40 30 HIEBRN COc1ccc(C(N=Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c2ccc(OC)cc2)cc1 ZINC000016216091 558779065 /nfs/dbraw/zinc/77/90/65/558779065.db2.gz JMXJEKGSYJRAJZ-UHFFFAOYSA-N 0 0 422.397 4.385 40 30 HIEBRN N#Cc1c2c(sc1/N=C/c1ccc(-c3ccc(S(N)(=O)=O)cc3)o1)CCCC2 ZINC000016429479 558791150 /nfs/dbraw/zinc/79/11/50/558791150.db2.gz BNPOHAQSUWIDMZ-FSJBWODESA-N 0 0 411.508 4.157 40 30 HIEBRN COc1ccc(/C(=N/O)[C@@H](c2ccc(OC)cc2)[C@H]2C(=O)Oc3ccccc32)cc1 ZINC000017211326 558825884 /nfs/dbraw/zinc/82/58/84/558825884.db2.gz FBWAFBVOCIGTGV-QIJFPUFLSA-N 0 0 403.434 4.369 40 30 HIEBRN O=c1oc2ccccc2c([O-])c1[C@H](C/C(CC[NH+]1CCCC1)=N/O)c1ccccc1 ZINC000018204012 558833380 /nfs/dbraw/zinc/83/33/80/558833380.db2.gz WGWBUASVGLDXKO-VXCWRXKNSA-N 0 0 406.482 4.337 40 30 HIEBRN COc1ccc(OC)c([C@@H]2CCCN2CC(=O)Nc2nnc(C3CCC3)s2)c1 ZINC000019658405 558950509 /nfs/dbraw/zinc/95/05/09/558950509.db2.gz SEWBALIHPDCKQL-INIZCTEOSA-N 0 0 402.520 4.248 40 30 HIEBRN N#CCOc1ccc(Br)cc1/C=C1/S/C(=N\c2ccccc2)NC1=O ZINC000015931936 558992964 /nfs/dbraw/zinc/99/29/64/558992964.db2.gz ZHSQACWQSSCOTD-LFIBNONCSA-N 0 0 414.284 4.243 40 30 HIEBRN C=CCO[C@H]1CC2(CCN(C(=O)c3cn(C)nc3C(F)F)CC2)c2cc(C)ccc21 ZINC000585105630 559026763 /nfs/dbraw/zinc/02/67/63/559026763.db2.gz KRYMBPHBJYKQNX-IBGZPJMESA-N 0 0 415.484 4.488 40 30 HIEBRN N#Cc1cc(Sc2ccccc2C(=O)NCc2ccco2)c([N+](=O)[O-])cc1C#N ZINC000004744531 559043749 /nfs/dbraw/zinc/04/37/49/559043749.db2.gz KENCLUXRXTYDJP-UHFFFAOYSA-N 0 0 404.407 4.012 40 30 HIEBRN COc1ccc(/N=C\c2cc(C)n(-c3ccc(S(N)(=O)=O)cc3)c2C)cc1Cl ZINC000100254234 559133389 /nfs/dbraw/zinc/13/33/89/559133389.db2.gz OUGWWICIJIJESP-FMCGGJTJSA-N 0 0 417.918 4.154 40 30 HIEBRN CCOc1cc(C#N)cc(Br)c1OCC(=O)Nc1ccc(Cl)cc1 ZINC000005476032 559189716 /nfs/dbraw/zinc/18/97/16/559189716.db2.gz YBUQNFIVGKJRAA-UHFFFAOYSA-N 0 0 409.667 4.390 40 30 HIEBRN C=CCN(c1ccc(C(F)(F)F)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1 ZINC000224811955 559258723 /nfs/dbraw/zinc/25/87/23/559258723.db2.gz JUZQZNMXRQAYQD-UHFFFAOYSA-N 0 0 401.406 4.104 40 30 HIEBRN C=CCN(c1cc(Cl)cc(Cl)c1)S(=O)(=O)c1ccc2c(c1)OCCO2 ZINC000224829122 559259080 /nfs/dbraw/zinc/25/90/80/559259080.db2.gz JEUSHMADDBIGJT-UHFFFAOYSA-N 0 0 400.283 4.146 40 30 HIEBRN C=CCOc1ccc(NC(=S)N[C@@H](CC)c2ccc(S(C)(=O)=O)cc2)cc1 ZINC000225725216 559272242 /nfs/dbraw/zinc/27/22/42/559272242.db2.gz WPVIEVLPISEOMO-IBGZPJMESA-N 0 0 404.557 4.093 40 30 HIEBRN CCOc1ccc(NC(=O)CSc2nc3cc4c(cc3cc2C#N)OCCO4)cc1 ZINC000001354995 560577287 /nfs/dbraw/zinc/57/72/87/560577287.db2.gz PSNDUDBFBXTOBA-UHFFFAOYSA-N 0 0 421.478 4.007 40 30 HIEBRN COc1cc(/C=N/NC(=S)NCCc2ccccc2)ccc1OCc1ccccc1 ZINC000003264987 560590942 /nfs/dbraw/zinc/59/09/42/560590942.db2.gz WDSHRXJZKPWAGX-YZSQISJMSA-N 0 0 419.550 4.315 40 30 HIEBRN CC1=C(C(=O)Nc2ccccn2)[C@@H](c2ccc(N(C)C)cc2)C2=C(C[C@H](C)CC2=O)N1 ZINC000004386941 560605574 /nfs/dbraw/zinc/60/55/74/560605574.db2.gz PCROMNAQUTYGCC-NPMXOYFQSA-N 0 0 416.525 4.000 40 30 HIEBRN COc1cc(OC)c([C@H]2CC(=O)N(c3ccccc3)C3=C2C(=O)CCC3)cc1OC ZINC000004944889 560616781 /nfs/dbraw/zinc/61/67/81/560616781.db2.gz GTJWJKSMJMYWQH-QGZVFWFLSA-N 0 0 407.466 4.240 40 30 HIEBRN CC(C)(C)n1nnnc1[C@H](c1cccc(C#N)c1)N1CCC(Cc2ccccc2)CC1 ZINC000004968303 560622349 /nfs/dbraw/zinc/62/23/49/560622349.db2.gz DUCPTHPSRONHLJ-QHCPKHFHSA-N 0 0 414.557 4.344 40 30 HIEBRN CCc1ccc(N=C2NC(=O)/C(=C/c3cc([N+](=O)[O-])c(OC)cc3OC)S2)cc1 ZINC000408762567 560629072 /nfs/dbraw/zinc/62/90/72/560629072.db2.gz PHYJGYOPWZTFGF-ZDLGFXPLSA-N 0 0 413.455 4.066 40 30 HIEBRN COc1ccc(N=C2NC(=O)/C(=C/c3cc(Br)ccc3O)S2)cc1 ZINC000408766320 560629965 /nfs/dbraw/zinc/62/99/65/560629965.db2.gz UHCOFGPKHUBUCT-DHDCSXOGSA-N 0 0 405.273 4.055 40 30 HIEBRN COc1cc(Br)cc(/C=C2\SC(=Nc3ccc(C)cc3)NC2=O)c1O ZINC000408807558 560642530 /nfs/dbraw/zinc/64/25/30/560642530.db2.gz DGTCXBUNNRKUGY-NVNXTCNLSA-N 0 0 419.300 4.363 40 30 HIEBRN C#CCOc1ccc(Br)cc1/C=C1\SC(=Nc2ccccc2)NC1=O ZINC000408808132 560643650 /nfs/dbraw/zinc/64/36/50/560643650.db2.gz DSZXSSFPNICWPF-ATVHPVEESA-N 0 0 413.296 4.353 40 30 HIEBRN C=CCN1C(=O)/C(=C/c2cc(C)n(-c3ccc(NC(C)=O)cc3)c2C)SC1=S ZINC000408818076 560644801 /nfs/dbraw/zinc/64/48/01/560644801.db2.gz MUKIPFGSVUAICQ-UNOMPAQXSA-N 0 0 411.552 4.440 40 30 HIEBRN COc1cc(C=NN2CN=NC2=S)cc(Cl)c1OCc1ccc(Cl)cc1 ZINC000408821662 560645611 /nfs/dbraw/zinc/64/56/11/560645611.db2.gz JXPKDDSQOHFTGW-ODCIPOBUSA-N 0 0 409.298 4.343 40 30 HIEBRN COc1ccc(C)cc1N=C1NC(=O)/C(=C/c2cc3c(cc2Cl)OCO3)S1 ZINC000408843975 560646313 /nfs/dbraw/zinc/64/63/13/560646313.db2.gz HPQGUCBYFCSXOX-IDUWFGFVSA-N 0 0 402.859 4.277 40 30 HIEBRN N#Cc1cc([N+](=O)[O-])ccc1Oc1ccc(CN=Nc2ccc([N+](=O)[O-])cn2)cc1 ZINC000408901069 560651270 /nfs/dbraw/zinc/65/12/70/560651270.db2.gz ZVNSTKGWYQWKEC-SSDVNMTOSA-N 0 0 404.342 4.008 40 30 HIEBRN CCN1C(=O)/C(=C\c2cc3c(cc2C)OCO3)S/C1=N\c1ccc(C(=O)OC)cc1 ZINC000408908239 560652741 /nfs/dbraw/zinc/65/27/41/560652741.db2.gz QPTJPADZHWZRLM-AUEHGNIOSA-N 0 0 424.478 4.134 40 30 HIEBRN O=C(COc1ccccc1/C=N/c1ccc(N2CCOCC2)cc1)Nc1ccccc1 ZINC000408931852 560655023 /nfs/dbraw/zinc/65/50/23/560655023.db2.gz RBDPAYBMQKAQKO-NLRVBDNBSA-N 0 0 415.493 4.291 40 30 HIEBRN CCOc1cc(/C=N/c2ccc(N3CCOCC3)cc2)c(Br)cc1OC ZINC000408931056 560655618 /nfs/dbraw/zinc/65/56/18/560655618.db2.gz GPBFTZHSGRTHMF-HYARGMPZSA-N 0 0 419.319 4.444 40 30 HIEBRN C=CCOc1ccc(/C=C2\C(=O)N(CCc3ccccc3)C(C)=C2C(=O)OC)cc1 ZINC000408980816 560660911 /nfs/dbraw/zinc/66/09/11/560660911.db2.gz XXWYJVSDLKOUSE-XLNRJJMWSA-N 0 0 403.478 4.167 40 30 HIEBRN COc1ccccc1NC(=O)COc1ccc(C=NNc2ccccc2)cc1OC ZINC000409007020 560664712 /nfs/dbraw/zinc/66/47/12/560664712.db2.gz MGAILIIHYAWCPJ-IWIPYMOSSA-N 0 0 405.454 4.167 40 30 HIEBRN COc1ccc(N=C2S/C(=C\c3cccn3-c3ccc(O)cc3)C(=O)N2C)cc1 ZINC000409022824 560667120 /nfs/dbraw/zinc/66/71/20/560667120.db2.gz UAWUJIBSCBWFCK-HNNYNVTISA-N 0 0 405.479 4.425 40 30 HIEBRN C=CCOc1ccc(/C=C2/C(=O)N(c3ccc(OCC)cc3)C(=S)N2C)cc1OC ZINC000409039848 560668871 /nfs/dbraw/zinc/66/88/71/560668871.db2.gz WYPAXNDALJCPLJ-RGEXLXHISA-N 0 0 424.522 4.263 40 30 HIEBRN CCOC(=O)COc1ccccc1CN=Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-] ZINC000409068236 560672591 /nfs/dbraw/zinc/67/25/91/560672591.db2.gz IBZNKZXYYHSFIV-LSHDLFTRSA-N 0 0 411.336 4.002 40 30 HIEBRN CCCOc1c(Br)cc(/C=C2\C(=O)ON=C2C)cc1Br ZINC000409077372 560673045 /nfs/dbraw/zinc/67/30/45/560673045.db2.gz FFHQNUSCUJXSHQ-YHYXMXQVSA-N 0 0 403.070 4.317 40 30 HIEBRN C#CCOc1c(Br)cc(/C=C2/c3ccccc3N(CC)C2=O)cc1OC ZINC000409115249 560680233 /nfs/dbraw/zinc/68/02/33/560680233.db2.gz LACCXSRKAYUWSA-WJDWOHSUSA-N 0 0 412.283 4.377 40 30 HIEBRN CCCCCCCCNC(=O)Nc1ccc2nc(N3C(=O)CCC3=O)sc2c1 ZINC000409131011 560681849 /nfs/dbraw/zinc/68/18/49/560681849.db2.gz MPEKPKVGQSKTLV-UHFFFAOYSA-N 0 0 402.520 4.432 40 30 HIEBRN C=CCN1C(=O)N/C(=C/c2cc(Cl)c(OCc3ccc(C)cc3)c(OC)c2)C1=O ZINC000409133613 560682055 /nfs/dbraw/zinc/68/20/55/560682055.db2.gz NHNMSDBUGQEGPP-WOJGMQOQSA-N 0 0 412.873 4.315 40 30 HIEBRN CCc1nc2ccccc2c(=O)n1N=Cc1ccccc1OC(=O)c1cccc(C)c1 ZINC000409148897 560683869 /nfs/dbraw/zinc/68/38/69/560683869.db2.gz UCPAWJHCHILQOF-UHFFFAOYSA-N 0 0 411.461 4.369 40 30 HIEBRN C=CCOc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)cc1 ZINC000409153516 560685136 /nfs/dbraw/zinc/68/51/36/560685136.db2.gz LIZPFUPQZFBMOD-CPNJWEJPSA-N 0 0 408.479 4.235 40 30 HIEBRN C=CCOc1ccc(/C=C2/SC(=O)N(CC(=O)O[C@@H](C)CC)C2=O)cc1OCC ZINC000409209191 560692187 /nfs/dbraw/zinc/69/21/87/560692187.db2.gz HPIPQZWJMGNWLC-QCUKBLKESA-N 0 0 419.499 4.028 40 30 HIEBRN CCOC(=O)c1cc(-c2ccc(/C=N\n3cnc4ccccc4c3=O)o2)ccc1Cl ZINC000409202666 560693474 /nfs/dbraw/zinc/69/34/74/560693474.db2.gz SNEJZZKQTHIRKZ-ROTLSHHCSA-N 0 0 421.840 4.369 40 30 HIEBRN O=c1c2ccccc2ncn1/N=C/c1cn(CCOc2ccccc2)c2ccccc12 ZINC000409214748 560696601 /nfs/dbraw/zinc/69/66/01/560696601.db2.gz YMQDLNQLQVBXCZ-JVWAILMASA-N 0 0 408.461 4.312 40 30 HIEBRN C#CCOc1c(I)cc(/C=N/c2ccc(C)cc2)cc1OC ZINC000409215428 560696932 /nfs/dbraw/zinc/69/69/32/560696932.db2.gz YOXGTOIMVHTFOK-UDWIEESQSA-N 0 0 405.235 4.371 40 30 HIEBRN Cc1cc(CN=Nc2ccc(C(F)(F)F)cn2)c(C)n1NC(=O)c1ccccc1 ZINC000409217222 560697492 /nfs/dbraw/zinc/69/74/92/560697492.db2.gz OCKDTWTYYXEWON-GATIEOLUSA-N 0 0 401.392 4.349 40 30 HIEBRN COc1ccccc1C=Nn1c(=O)c2cc(Br)ccc2nc1C(C)C ZINC000409281882 560706267 /nfs/dbraw/zinc/70/62/67/560706267.db2.gz FJACWSUYBMMFQH-UHFFFAOYSA-N 0 0 400.276 4.173 40 30 HIEBRN COc1c(C=Nn2c(=O)c3ccccc3nc2C2CCCCC2)cccc1[N+](=O)[O-] ZINC000409308866 560708338 /nfs/dbraw/zinc/70/83/38/560708338.db2.gz YWEBJAHQKZNZAJ-UHFFFAOYSA-N 0 0 406.442 4.243 40 30 HIEBRN CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(C#N)cc1 ZINC000409319822 560709044 /nfs/dbraw/zinc/70/90/44/560709044.db2.gz MGIIADQYDRIYNA-ZDUSSCGKSA-N 0 0 409.287 4.426 40 30 HIEBRN C#CCOc1cccc(C=Nn2c(=O)c3cc(Br)ccc3nc2C(C)C)c1 ZINC000409305963 560709067 /nfs/dbraw/zinc/70/90/67/560709067.db2.gz OTWXOJMOFDJACL-UHFFFAOYSA-N 0 0 424.298 4.177 40 30 HIEBRN Cc1ccc(Cn2cc(C=Nn3c(=O)[nH]c4ccccc4c3=O)c3ccccc32)cc1 ZINC000409342682 560711697 /nfs/dbraw/zinc/71/16/97/560711697.db2.gz HCFOHRKCMVCYBJ-UHFFFAOYSA-N 0 0 408.461 4.296 40 30 HIEBRN C#CCOc1ccc(/C=C2\SC(=S)N(c3ccc(N(C)C)cc3)C2=O)cc1OC ZINC000409344570 560712230 /nfs/dbraw/zinc/71/22/30/560712230.db2.gz HCRCAHALQVIAHP-ZHZULCJRSA-N 0 0 424.547 4.179 40 30 HIEBRN CCOc1cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc(Cl)c1O[C@H](C)CC ZINC000409355824 560714504 /nfs/dbraw/zinc/71/45/04/560714504.db2.gz LRXOMJXRUNAFDB-CYBMUJFWSA-N 0 0 415.877 4.214 40 30 HIEBRN O=C1CSC(=S)N1/N=C/c1cc(Br)ccc1OCc1ccccc1 ZINC000409345948 560714719 /nfs/dbraw/zinc/71/47/19/560714719.db2.gz LWDVGPMSLQKBMG-DJKKODMXSA-N 0 0 421.341 4.222 40 30 HIEBRN C=CCn1c(COc2cccc(C)c2)nnc1SCC(=O)Nc1ccc(OC)cc1 ZINC000014133290 560838787 /nfs/dbraw/zinc/83/87/87/560838787.db2.gz TUUOKZBFIPMAFE-UHFFFAOYSA-N 0 0 424.526 4.091 40 30 HIEBRN COc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2cccnc2)cc1 ZINC000019138227 560871974 /nfs/dbraw/zinc/87/19/74/560871974.db2.gz KXWGLRUVDJSVOI-OAQYLSRUSA-N 0 0 400.434 4.182 40 30 HIEBRN CCCC(=O)[C@@H]1C(=O)C=C(c2ccc(NS(C)(=O)=O)cc2)C[C@@H]1c1cccs1 ZINC000020027086 560880013 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HIEBRN COc1cc(/C=C2\S/C(=N\Cc3cc(C)cc(C)c3)NC2=O)cc(Cl)c1O ZINC000059533885 568709054 /nfs/dbraw/zinc/70/90/54/568709054.db2.gz OTWAKDXFCBZTAD-MFOYZWKCSA-N 0 0 402.903 4.431 40 30 HIEBRN N#Cc1ccccc1C(=O)N1CCC[C@]2(CCCN2c2ncnc3ccccc32)CC1 ZINC000585100665 568742123 /nfs/dbraw/zinc/74/21/23/568742123.db2.gz SDVRMCPEBPZSDA-VWLOTQADSA-N 0 0 411.509 4.167 40 30 HIEBRN CCOC(=O)c1c(CSc2nc(C)ccc2C#N)oc2ccc(OC(C)=O)cc21 ZINC000001104364 568770137 /nfs/dbraw/zinc/77/01/37/568770137.db2.gz IATPSTRSLOYUBA-UHFFFAOYSA-N 0 0 410.451 4.402 40 30 HIEBRN COc1cccc(COc2nn(Cc3ccc(Cl)c(Cl)c3)c(N)c2C#N)c1 ZINC000225847361 568783291 /nfs/dbraw/zinc/78/32/91/568783291.db2.gz LFPWXQQALGGCJV-UHFFFAOYSA-N 0 0 403.269 4.280 40 30 HIEBRN N#CC1(C#N)[C@H](c2ccc(Br)cc2)[C@@H]1S(=O)(=O)c1ccc(Cl)cc1 ZINC000218234813 568836747 /nfs/dbraw/zinc/83/67/47/568836747.db2.gz VRJNPZILLQFPQT-CVEARBPZSA-N 0 0 421.703 4.076 40 30 HIEBRN Cc1nc2sc3c(c2c(=O)n1/N=C/c1cccc(Br)c1)CCCC3 ZINC000003140763 568858201 /nfs/dbraw/zinc/85/82/01/568858201.db2.gz CGJXZKKWTJEDPF-KEBDBYFISA-N 0 0 402.317 4.290 40 30 HIEBRN CCCCCCCCC(=O)N1[C@@H](C(=O)[O-])COC12CC[NH+](Cc1ccccc1)CC2 ZINC000100420685 568935561 /nfs/dbraw/zinc/93/55/61/568935561.db2.gz TUXFHUVRAANBOC-OAQYLSRUSA-N 0 0 416.562 4.041 40 30 HIEBRN CCOCCCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@H]1c1ccc(OCC)cc1 ZINC000066088890 568940817 /nfs/dbraw/zinc/94/08/17/568940817.db2.gz QCFOFAQJHBVBCX-LJQANCHMSA-N 0 0 415.511 4.152 40 30 HIEBRN C=CCOc1ccc(NC(=O)c2cccc(S(=O)(=O)N3CCCCCC3)c2)cc1 ZINC000220005588 568941399 /nfs/dbraw/zinc/94/13/99/568941399.db2.gz ULYCAGQYAHJAHQ-UHFFFAOYSA-N 0 0 414.527 4.068 40 30 HIEBRN Cc1sc(NC(=O)CSc2nnc3c(n2)[nH]c2ccc(C)cc23)c(C#N)c1C ZINC000004130118 568944819 /nfs/dbraw/zinc/94/48/19/568944819.db2.gz WGVRTYXQEAJGAM-UHFFFAOYSA-N 0 0 408.512 4.095 40 30 HIEBRN COc1cc2cc(C#N)c(SCC(=O)Nc3cccc(C(C)=O)c3)nc2cc1OC ZINC000035288747 569016891 /nfs/dbraw/zinc/01/68/91/569016891.db2.gz IKODHSFOZDPFEG-UHFFFAOYSA-N 0 0 421.478 4.057 40 30 HIEBRN COc1cc2cc(C#N)c(SCC(=O)Nc3ccc(C)cc3C)nc2cc1OC ZINC000035288597 569016947 /nfs/dbraw/zinc/01/69/47/569016947.db2.gz CHUFSRFYJLMZSQ-UHFFFAOYSA-N 0 0 407.495 4.471 40 30 HIEBRN COc1ccc2nc(NCCCNC(=O)Nc3ccc(F)cc3F)c(C#N)cc2c1 ZINC000035312339 569030842 /nfs/dbraw/zinc/03/08/42/569030842.db2.gz UBCVJRSWPJVQQO-UHFFFAOYSA-N 0 0 411.412 4.017 40 30 HIEBRN COc1ccc(OCc2nc(SCc3ccccc3Cl)nc(N)c2C#N)cc1 ZINC000223694811 569031133 /nfs/dbraw/zinc/03/11/33/569031133.db2.gz CXEAZSDNEZQRPC-UHFFFAOYSA-N 0 0 412.902 4.464 40 30 HIEBRN C=CCNC(=O)c1ccccc1NC(=O)CCCN1c2cccc3cccc(c23)C1=O ZINC000219460282 569039402 /nfs/dbraw/zinc/03/94/02/569039402.db2.gz DSGNLCOUNMYDFK-UHFFFAOYSA-N 0 0 413.477 4.135 40 30 HIEBRN CCOC(=O)COc1c(Cl)cc(/C=N/NCc2ccc(Cl)cc2)cc1OC ZINC000010119058 569342961 /nfs/dbraw/zinc/34/29/61/569342961.db2.gz DHWPDWNJZDXIAG-FOKLQQMPSA-N 0 0 411.285 4.068 40 30 HIEBRN C=CCn1c(SCC(=O)Nc2ccc(C)c([N+](=O)[O-])c2)nnc1-c1cccc(C)c1 ZINC000022010765 569349827 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40 30 HIEBRN CCOc1ccc2nc(NCCNC(=O)Nc3c(C)cccc3C)c(C#N)cc2c1 ZINC000019519957 569422229 /nfs/dbraw/zinc/42/22/29/569422229.db2.gz VOUZNFZIRCFUCF-UHFFFAOYSA-N 0 0 403.486 4.356 40 30 HIEBRN COc1cc(-c2c(C#N)c(N)nc3c2CCCC3)ccc1OCc1ccccc1C#N ZINC000408981959 571310792 /nfs/dbraw/zinc/31/07/92/571310792.db2.gz WSYQSCFMFUBIRP-UHFFFAOYSA-N 0 0 410.477 4.541 40 30 HIEBRN Cc1ccccc1-c1ccc2n(c1=O)C[C@H]1C[C@@H]2CN(C(=O)Nc2cccc(C#N)c2)C1 ZINC000008297468 291268469 /nfs/dbraw/zinc/26/84/69/291268469.db2.gz IPPWENVLXXDEEE-VQTJNVASSA-N 0 0 424.504 4.347 40 30 biogenic,in-vitro HIEBRN C=C1c2ccccc2C(=O)N1CC(=O)N1/C(=N/c2ccccc2OCC)SC[C@@H]1C ZINC000024951792 518668020 /nfs/dbraw/zinc/66/80/20/518668020.db2.gz IPFGOWOPDXGKHL-AAZYKRMUSA-N 0 0 421.522 4.163 40 30 HIEBRN C=CCN(c1cc(Cl)ccc1OC)S(=O)(=O)c1ccc(Br)cc1 ZINC000224730337 518804739 /nfs/dbraw/zinc/80/47/39/518804739.db2.gz UYOSSKYBQZVAEH-UHFFFAOYSA-N 0 0 416.724 4.492 40 30 HIEBRN CCOc1ccccc1/N=C1\SC[C@H](C)N1C(=O)c1cc2ccccc2oc1=O ZINC000103025269 521450466 /nfs/dbraw/zinc/45/04/66/521450466.db2.gz PZPGYXISBHSNST-CTAWMCJQSA-N 0 0 408.479 4.457 40 30 HIEBRN COc1ccc(NC2=NN(c3ccccc3)C(=O)C2=Nc2ccc(N(C)C)cc2)cc1 ZINC000016186419 524675433 /nfs/dbraw/zinc/67/54/33/524675433.db2.gz RDIPYFUWENDQHL-LVWGJNHUSA-N 0 0 413.481 4.306 40 30 HIEBRN Cc1ccc(S(=O)(=O)N2CCC=C(Br)C(=O)c3ccccc32)cc1 ZINC000016953612 525525391 /nfs/dbraw/zinc/52/53/91/525525391.db2.gz LSTOUBIKVMZENT-UHFFFAOYSA-N 0 0 406.301 4.056 40 30 HIEBRN Cc1ccc2c(c1)C(=NNc1ccc(Br)cc1)C(=O)N2C1CSC1 ZINC000223720504 526136782 /nfs/dbraw/zinc/13/67/82/526136782.db2.gz FAXSGODGQWZFSD-FXBPSFAMSA-N 0 0 402.317 4.036 40 30 HIEBRN N#Cc1c(N)n(Cc2ccc(Br)cc2)nc1OCc1ccc(Cl)cc1 ZINC000225843671 526526140 /nfs/dbraw/zinc/52/61/40/526526140.db2.gz CIXNYTSKJYSZKY-UHFFFAOYSA-N 0 0 417.694 4.380 40 30 HIEBRN O=C1N/C(=N/c2ccc(O)cc2)S/C1=C/c1ccc(-c2ccccc2[N+](=O)[O-])o1 ZINC000008435872 527042014 /nfs/dbraw/zinc/04/20/14/527042014.db2.gz KUFKYDZGTNIKOK-WOJGMQOQSA-N 0 0 407.407 4.452 40 30 HIEBRN Cn1c2cnc3ccc(Br)cc3c2n(-c2ccc(C(C)(C)C#N)cc2)c1=O ZINC000033359415 527119092 /nfs/dbraw/zinc/11/90/92/527119092.db2.gz AEWUWGWDTHMGQU-UHFFFAOYSA-N 0 0 421.298 4.441 40 30 HIEBRN CCCCN[C@@H](c1ccc(/C=N/C(CC)(CO)CO)cc1)C(Cl)(Cl)Cl ZINC000001667982 557279399 /nfs/dbraw/zinc/27/93/99/557279399.db2.gz PSSZBBCGAQGXBY-IMQYADFFSA-N 0 0 409.785 4.040 40 30 HIEBRN NC(=O)C(NN=C1c2ccccc2-c2ccccc21)(c1ccccc1)c1ccccc1 ZINC000001723215 557282950 /nfs/dbraw/zinc/28/29/50/557282950.db2.gz JPMLLAFIQXBDEE-UHFFFAOYSA-N 0 0 403.485 4.438 40 30 HIEBRN C=CCOc1ccc(/C=C2\C(=O)N(c3ccc([N+](=O)[O-])cc3)C(C)=C2C(=O)OC)cc1 ZINC000408582157 557486230 /nfs/dbraw/zinc/48/62/30/557486230.db2.gz BQOUYWDNKNHOQV-ZHZULCJRSA-N 0 0 420.421 4.037 40 30 HIEBRN CCOc1ccc(/C=N/OCc2ccccc2C#N)cc1I ZINC000408595663 557513452 /nfs/dbraw/zinc/51/34/52/557513452.db2.gz XOXDDZRDOHZYFO-RGVLZGJSSA-N 0 0 406.223 4.112 40 30 HIEBRN COC1C(=O)c2ccccc2C(=O)C1=CCCCCCCCCCOS(C)(=O)=O ZINC000004758302 557595069 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CN(C)c1nc(N=NCc2c(O)ccc3ccccc32)nc(Nc2ccc(F)cc2)n1 ZINC000408721119 557769020 /nfs/dbraw/zinc/76/90/20/557769020.db2.gz KWVCSGXWIYCLEO-ZMOGYAJESA-N 0 0 417.448 4.125 40 30 HIEBRN O=[N+]([O-])c1cccc(/C=N/c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)c1 ZINC000408729969 557784556 /nfs/dbraw/zinc/78/45/56/557784556.db2.gz LZZXYYHFYNGTBM-HZHRSRAPSA-N 0 0 421.478 4.092 40 30 HIEBRN O=C(c1ccccc1)C1=C(c2ccccc2)NC(=S)N[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000408731875 557795756 /nfs/dbraw/zinc/79/57/56/557795756.db2.gz QIBUIZRQSJOCER-NRFANRHFSA-N 0 0 415.474 4.408 40 30 HIEBRN COc1cc(CN=Nc2ccccn2)ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000408739469 557805437 /nfs/dbraw/zinc/80/54/37/557805437.db2.gz WPAKYKOSMSDRAK-CIAFOILYSA-N 0 0 409.358 4.145 40 30 HIEBRN O=C1N/C(=N/NCc2ccc(Cl)cc2)S/C1=C\c1ccc(Br)cc1 ZINC000011565593 558264078 /nfs/dbraw/zinc/26/40/78/558264078.db2.gz ILSJUKCQACMVFM-DHDCSXOGSA-N 0 0 422.735 4.367 40 30 HIEBRN C=CCOc1ccc(Br)cc1/C=N/NCc1ccc(OC)c(OC)c1 ZINC000020195690 558345103 /nfs/dbraw/zinc/34/51/03/558345103.db2.gz WZLXBILDAFCLLX-LPYMAVHISA-N 0 0 405.292 4.155 40 30 HIEBRN CCN1C(=O)/C(=C/c2ccccc2)S/C1=N/S(=O)(=O)c1ccc(Cl)s1 ZINC000013843808 558597502 /nfs/dbraw/zinc/59/75/02/558597502.db2.gz WCICEEUZNQRRLP-QGRAFYFBSA-N 0 0 412.945 4.083 40 30 HIEBRN CCCCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(CCCC)cc1 ZINC000016740975 558803465 /nfs/dbraw/zinc/80/34/65/558803465.db2.gz LWSCKVFGPLDOBU-QZDOXPCSSA-N 0 0 422.616 4.211 40 30 HIEBRN C=CCOC(=O)c1ccc2oc(-c3cccc(I)c3)nc2c1 ZINC000073634074 558809327 /nfs/dbraw/zinc/80/93/27/558809327.db2.gz DNTPSPAQWIBULU-UHFFFAOYSA-N 0 0 405.191 4.442 40 30 HIEBRN Oc1ccc(Br)cc1/C=N\NC(=S)Nc1cccc2cccnc21 ZINC000017419820 558827448 /nfs/dbraw/zinc/82/74/48/558827448.db2.gz FPWHWNMLOLWGAI-JMIUGGIZSA-N 0 0 401.289 4.023 40 30 HIEBRN C=CCOc1cccc(NC(=O)c2cccc(N(C)S(=O)(=O)c3ccccc3)c2)c1 ZINC000222534183 558894225 /nfs/dbraw/zinc/89/42/25/558894225.db2.gz FZOCSGUOCUZFBT-UHFFFAOYSA-N 0 0 422.506 4.329 40 30 HIEBRN CC1(C)[C@@H]2CC[C@@]1(C(=O)Nc1ccc(C(F)(F)F)cc1)c1nc(C#N)c(C#N)nc12 ZINC000004727523 558923531 /nfs/dbraw/zinc/92/35/31/558923531.db2.gz UHCNCMWTVUSMPA-XCLFUZPHSA-N 0 0 411.387 4.032 40 30 HIEBRN COc1ccc([C@@H]2CCCN2CC(=O)Nc2nnc(C3CCC3)s2)cc1OC ZINC000019658369 558950474 /nfs/dbraw/zinc/95/04/74/558950474.db2.gz WLPLICPSEWBQHS-HNNXBMFYSA-N 0 0 402.520 4.248 40 30 HIEBRN N#Cc1ccc(Cl)cc1NC(=O)CSc1n[nH]c(-c2ccc(Cl)cc2)n1 ZINC000014137185 559153091 /nfs/dbraw/zinc/15/30/91/559153091.db2.gz JGXMIXMTPZPFPA-UHFFFAOYSA-N 0 0 404.282 4.381 40 30 HIEBRN O=c1oc2ccccc2c([O-])c1[C@@H](C/C(CC[NH+]1CCCC1)=N\O)c1ccccc1 ZINC000104295920 559159956 /nfs/dbraw/zinc/15/99/56/559159956.db2.gz WGWBUASVGLDXKO-FVBVXOILSA-N 0 0 406.482 4.337 40 30 HIEBRN C/C(=N/N)[C@H](C[NH+]1CCCCC1)[C@@H](c1ccccc1)c1c([O-])c2ccccc2oc1=O ZINC000104296287 559160100 /nfs/dbraw/zinc/16/01/00/559160100.db2.gz WROAEXIOBUXXSI-ZUPAOELISA-N 0 0 419.525 4.067 40 30 HIEBRN COC(=O)c1ccc(NC(=O)CSc2nc3c(C)cc(C)cc3cc2C#N)cc1 ZINC000004849164 559170265 /nfs/dbraw/zinc/17/02/65/559170265.db2.gz JAHQSBKABHYECT-UHFFFAOYSA-N 0 0 405.479 4.241 40 30 HIEBRN C=CCNC(=O)C1(Cc2cccc(-c3ccccc3)c2)CCN(C(=O)C2CC2)CC1 ZINC000072345296 559181503 /nfs/dbraw/zinc/18/15/03/559181503.db2.gz JFTXMVMCURCLJC-UHFFFAOYSA-N 0 0 402.538 4.217 40 30 HIEBRN C=CCN(Cc1ccc(C(=O)N[C@@H](C)CCC)cc1)S(=O)(=O)c1ccc(C)cc1 ZINC000224479641 559239069 /nfs/dbraw/zinc/23/90/69/559239069.db2.gz YWVCOKNQKLDDHN-IBGZPJMESA-N 0 0 414.571 4.290 40 30 HIEBRN C=CCN(c1ccc(Br)cc1F)S(=O)(=O)c1ccc(OCC)cc1 ZINC000224602513 559248385 /nfs/dbraw/zinc/24/83/85/559248385.db2.gz VIYSGVQMRABINY-UHFFFAOYSA-N 0 0 414.296 4.368 40 30 HIEBRN C=CCOc1ccc(N(C)S(=O)(=O)c2ccc(OC)c(Cl)c2Cl)cc1 ZINC000224630424 559248791 /nfs/dbraw/zinc/24/87/91/559248791.db2.gz CQHNSVFDNSSHTI-UHFFFAOYSA-N 0 0 402.299 4.392 40 30 HIEBRN C=CCN(c1cccc(Br)c1)S(=O)(=O)c1cc([N+](=O)[O-])ccc1C ZINC000225073251 559269353 /nfs/dbraw/zinc/26/93/53/559269353.db2.gz RSBGNUXXHOOHPG-UHFFFAOYSA-N 0 0 411.277 4.047 40 30 HIEBRN C=CCOC(=O)c1ccc2[nH]c(-c3cccc(I)c3)nc2c1 ZINC000226235699 559273025 /nfs/dbraw/zinc/27/30/25/559273025.db2.gz PKNYEBLWXFLOCQ-UHFFFAOYSA-N 0 0 404.207 4.177 40 30 HIEBRN COc1cccc(/C=N/Nc2nc(-c3cc4cccc(OC)c4oc3=O)cs2)c1 ZINC000004980101 560622911 /nfs/dbraw/zinc/62/29/11/560622911.db2.gz RHTPWVQZCWKQIA-SSDVNMTOSA-N 0 0 407.451 4.380 40 30 HIEBRN C#CCOc1ccc(/C=C2\S[C@@H](Nc3ccc(CC)cc3)NC2=O)cc1OCC ZINC000408787148 560641758 /nfs/dbraw/zinc/64/17/58/560641758.db2.gz SKYYMRQYBVUNAU-RNHBDSLOSA-N 0 0 408.523 4.259 40 30 HIEBRN COc1cc(/C=C2\SC(Nc3ccc(Cl)cc3C)NC2=O)ccc1OCC#N ZINC000408800185 560642237 /nfs/dbraw/zinc/64/22/37/560642237.db2.gz NNHRKDGZRYSTCU-UHFFFAOYSA-N 0 0 414.894 4.322 40 30 HIEBRN C=CCN1C(=O)/C(=C/c2ccc(-c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])o2)SC1=S ZINC000408814043 560644200 /nfs/dbraw/zinc/64/42/00/560644200.db2.gz QZZLZDLAXOYBGI-DHDCSXOGSA-N 0 0 417.424 4.150 40 30 HIEBRN CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1cc(Cl)ccc1OC ZINC000408839937 560645917 /nfs/dbraw/zinc/64/59/17/560645917.db2.gz BNWIPXZCBKPWIS-IBGZPJMESA-N 0 0 409.869 4.480 40 30 HIEBRN CCC1N=NC(=S)N1N=Cc1cc(C)n(-c2sc3c(c2C#N)CCCC3)c1C ZINC000408842536 560646137 /nfs/dbraw/zinc/64/61/37/560646137.db2.gz AQDCBPXJKWHGGC-SSDVNMTOSA-N 0 0 410.572 4.231 40 30 HIEBRN CC/N=C1\S/C(=C\c2ccc(OCC(=O)Nc3ccc(C)cc3)cc2)C(=O)N1CC ZINC000408853096 560646933 /nfs/dbraw/zinc/64/69/33/560646933.db2.gz LLAWAQKPQKCOQH-YKQZMZHDSA-N 0 0 423.538 4.325 40 30 HIEBRN Brc1cc(/C=N/c2cccc(Br)c2)oc1N1CCOCC1 ZINC000408860140 560648049 /nfs/dbraw/zinc/64/80/49/560648049.db2.gz YIDYCBLJFZMLGI-VCHYOVAHSA-N 0 0 414.097 4.392 40 30 HIEBRN CC/N=C1/S/C(=C/c2cc(OC)c(OCC)cc2Br)C(=O)N1CC ZINC000408930088 560655448 /nfs/dbraw/zinc/65/54/48/560655448.db2.gz RXAYHDHMNUGANB-NGCQHBKASA-N 0 0 413.337 4.169 40 30 HIEBRN CN(C)c1ccc(/N=C\c2cc(Br)c(I)o2)cc1 ZINC000408951678 560656961 /nfs/dbraw/zinc/65/69/61/560656961.db2.gz JPFWICCHDAQKBQ-PXNMLYILSA-N 0 0 419.060 4.463 40 30 HIEBRN CC(C)(C)[C@@]1(O)C=C(C(F)(F)C(F)(F)C(F)(F)F)NN1C(=O)c1ccco1 ZINC000408952567 560657213 /nfs/dbraw/zinc/65/72/13/560657213.db2.gz KRWYFQRXKNFHJK-LBPRGKRZSA-N 0 0 404.282 4.049 40 30 HIEBRN CCOc1ccc(N=C2NC(=O)/C(=C\c3cc(Br)ccc3O)S2)cc1 ZINC000408955055 560657423 /nfs/dbraw/zinc/65/74/23/560657423.db2.gz VPVBDYIFXSVRKF-MHWRWJLKSA-N 0 0 419.300 4.445 40 30 HIEBRN Cc1nn(-c2ccc(C)c(C)c2)c(C)c1CN=Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000409000929 560663893 /nfs/dbraw/zinc/66/38/93/560663893.db2.gz ZBKHBCOAGBVPHH-NHDPSOOVSA-N 0 0 408.418 4.368 40 30 HIEBRN C#CCOc1ccc(Br)cc1/C=N/NC(F)(F)C(F)(F)C(F)(F)F ZINC000409045913 560669455 /nfs/dbraw/zinc/66/94/55/560669455.db2.gz JTSKGJYWGKGGQD-QPJQQBGISA-N 0 0 421.110 4.175 40 30 HIEBRN CCOC(=O)C1=C(NC(=O)c2ccccc2)S/C(=C\C=C\c2ccccc2)C1=O ZINC000409054344 560671220 /nfs/dbraw/zinc/67/12/20/560671220.db2.gz VBBKWBORFWVAHL-PQGFFOKXSA-N 0 0 405.475 4.104 40 30 HIEBRN Cc1ccc(S(=O)(=O)Oc2cccc(/C=C3/C(=O)ON=C3c3ccccc3)c2)cc1 ZINC000409079085 560674397 /nfs/dbraw/zinc/67/43/97/560674397.db2.gz JQWVAAVLSXUVHD-RCCKNPSSSA-N 0 0 419.458 4.107 40 30 HIEBRN CCOC(=O)C1=C(NC(=O)CC)S/C(=C\c2cc(C(C)C)c(OC)cc2C)C1=O ZINC000409088619 560675110 /nfs/dbraw/zinc/67/51/10/560675110.db2.gz FXHYPFNQHQPECP-BOPFTXTBSA-N 0 0 417.527 4.085 40 30 HIEBRN CC1=NOC(=O)/C1=C\c1cc(Cl)c(OS(=O)(=O)c2ccccc2)c(Cl)c1 ZINC000409088318 560675120 /nfs/dbraw/zinc/67/51/20/560675120.db2.gz WTSBTIMJTAWBAZ-QPEQYQDCSA-N 0 0 412.250 4.077 40 30 HIEBRN CCc1ccc(N=C2NC(=O)/C(=C/c3ccc(N4CCOCC4)cc3C)S2)cc1 ZINC000409099208 560676397 /nfs/dbraw/zinc/67/63/97/560676397.db2.gz KCHGIPKVGVIPDY-QNGOZBTKSA-N 0 0 407.539 4.286 40 30 HIEBRN COC(=O)COc1c(Cl)cc(C=NNc2ccc(C(F)(F)F)cn2)cc1Cl ZINC000409100434 560676946 /nfs/dbraw/zinc/67/69/46/560676946.db2.gz NGDIZLQTYIRAOZ-TXNBCWFRSA-N 0 0 422.190 4.405 40 30 HIEBRN Cc1cc(/N=C\c2ccc(N3CCOCC3)cc2)ccc1I ZINC000409101988 560677275 /nfs/dbraw/zinc/67/72/75/560677275.db2.gz CEUTYCVZNIXIHP-MOSHPQCFSA-N 0 0 406.267 4.187 40 30 HIEBRN Cc1nc2ccccc2c(=O)n1N=Cc1ccccc1OC(=O)/C=C/c1ccccc1 ZINC000409124174 560680708 /nfs/dbraw/zinc/68/07/08/560680708.db2.gz JPQKGMSGJJZBCM-WNBFALQDSA-N 0 0 409.445 4.206 40 30 HIEBRN O=[N+]([O-])c1cc(C(F)(F)F)ccc1[N-][NH+]=Cc1ccc(N2CCOCC2)c(F)c1 ZINC000409134640 560682155 /nfs/dbraw/zinc/68/21/55/560682155.db2.gz SPMRXWKVGQJPSS-KSEXSDGBSA-N 0 0 412.343 4.035 40 30 HIEBRN CC(C)OC(=O)COc1ccc(/C=N\c2ccc(I)cc2)cc1 ZINC000409187239 560687939 /nfs/dbraw/zinc/68/79/39/560687939.db2.gz NVPSJFNXGZITMM-JAIQZWGSSA-N 0 0 423.250 4.372 40 30 HIEBRN CCOc1ccc(/N=C/c2cc(I)c(OC)c(OC)c2)cc1 ZINC000409201713 560693164 /nfs/dbraw/zinc/69/31/64/560693164.db2.gz NQRQKWVIHXGROI-YBFXNURJSA-N 0 0 411.239 4.458 40 30 HIEBRN C=CCOc1ccc(/C=C2/SC(=S)N(n3c(C)ccc3C)C2=O)cc1OC ZINC000409205064 560694177 /nfs/dbraw/zinc/69/41/77/560694177.db2.gz KPZSZIYMZFUISM-LDADJPATSA-N 0 0 400.525 4.216 40 30 HIEBRN COc1cc(Br)cc(/C=C2/S/C(=N\C(C)C)N(C(C)C)C2=O)c1O ZINC000409210356 560694684 /nfs/dbraw/zinc/69/46/84/560694684.db2.gz 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ZINC000409315447 560709326 /nfs/dbraw/zinc/70/93/26/560709326.db2.gz VNLKGTNUKZMKPX-UHFFFAOYSA-N 0 0 414.303 4.392 40 30 HIEBRN Cc1cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)c(C)n1-c1cc(Cl)ccc1C ZINC000409340877 560711314 /nfs/dbraw/zinc/71/13/14/560711314.db2.gz BIHDDTARMCJROB-UHFFFAOYSA-N 0 0 406.873 4.354 40 30 HIEBRN COC(=O)c1ccc(Cn2cc(C=NNc3ccc([N+](=O)[O-])cc3)c3ccccc32)o1 ZINC000409392437 560719182 /nfs/dbraw/zinc/71/91/82/560719182.db2.gz MOVQYSUTFLAOMI-FSJBWODESA-N 0 0 418.409 4.423 40 30 HIEBRN N#CCc1ccc(NC(=O)c2ccc([C@H]3SCC(=O)N3Cc3ccco3)cc2)cc1 ZINC000409410782 560721414 /nfs/dbraw/zinc/72/14/14/560721414.db2.gz PVYNFLVTKZKGBZ-HSZRJFAPSA-N 0 0 417.490 4.372 40 30 HIEBRN C=CCn1c(SCC(=O)Nc2ccccc2Cl)nnc1-c1ccccc1O ZINC000409411914 560721721 /nfs/dbraw/zinc/72/17/21/560721721.db2.gz NLYIXYHVDSBKRL-UHFFFAOYSA-N 0 0 400.891 4.221 40 30 HIEBRN CCOc1cc(N(C)C)ccc1C=Nn1c(=O)c2ccccc2nc1-c1ccccc1 ZINC000409408599 560722645 /nfs/dbraw/zinc/72/26/45/560722645.db2.gz YSPHYVGVQGVCIH-UHFFFAOYSA-N 0 0 412.493 4.410 40 30 HIEBRN CN1C(=O)[C@@H](CC(=O)Nc2ccc(F)cc2)S/C1=N/c1nc2ccccc2s1 ZINC000100628264 560725807 /nfs/dbraw/zinc/72/58/07/560725807.db2.gz AXJLISADDRPJIU-DPFXTCQJSA-N 0 0 414.487 4.026 40 30 HIEBRN Cc1n[nH]c(=S)n1N=Cc1ccccc1OCc1ccc(Br)cc1 ZINC000005410212 560737562 /nfs/dbraw/zinc/73/75/62/560737562.db2.gz IEBOZZAWXRMXHQ-VXLYETTFSA-N 0 0 403.305 4.473 40 30 HIEBRN Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)Nc3ccc(CC#N)cc3)c2)cc1 ZINC000008126467 560753747 /nfs/dbraw/zinc/75/37/47/560753747.db2.gz OZCNLXFBJZWYPC-UHFFFAOYSA-N 0 0 405.479 4.114 40 30 HIEBRN Nc1nc(N)c2c(n1)NC1=C(C(=O)C[C@H](c3ccccc3)C1)[C@H]2c1ccc(Cl)cc1 ZINC000010339117 560768372 /nfs/dbraw/zinc/76/83/72/560768372.db2.gz FOUVAKUOBZAETE-RDTXWAMCSA-N 0 0 417.900 4.253 40 30 HIEBRN C#CCOc1ccc([C@H]2S[C@@H](C)C(=O)Nc3c2c(C)nn3-c2ccc(F)cc2)cc1 ZINC000013995407 560831716 /nfs/dbraw/zinc/83/17/16/560831716.db2.gz XLYLKHNGWVRNHH-YCRPNKLZSA-N 0 0 421.497 4.495 40 30 HIEBRN COC(=O)c1ccc(COC(=O)c2ccc(Oc3ccc(C#N)c(C#N)c3)cc2)cc1 ZINC000024522275 560843460 /nfs/dbraw/zinc/84/34/60/560843460.db2.gz HGFCPTKWVVXELI-UHFFFAOYSA-N 0 0 412.401 4.366 40 30 HIEBRN O=C1C[C@@H](c2ccco2)CC2=Nc3ncnn3[C@@H](c3cccc(Br)c3)C12 ZINC000014608164 560847450 /nfs/dbraw/zinc/84/74/50/560847450.db2.gz CGVJFIJABFOYMI-SGTLLEGYSA-N 0 0 411.259 4.049 40 30 HIEBRN Cc1nn(-c2nc(C)cc(C)n2)c(NC(=O)c2ccc(-c3ccccc3)cc2)c1C#N ZINC000014608418 560847477 /nfs/dbraw/zinc/84/74/77/560847477.db2.gz UWRYWJDODAZDHG-UHFFFAOYSA-N 0 0 408.465 4.379 40 30 HIEBRN COc1ccc(NC(=O)[C@](C)(C#N)c2ccc(Cl)cc2)cc1C(=O)N1CCCC1 ZINC000225961176 568689134 /nfs/dbraw/zinc/68/91/34/568689134.db2.gz LWEBJKPOGUYFDJ-JOCHJYFZSA-N 0 0 411.889 4.005 40 30 HIEBRN O=C(CO/N=C\c1ccccc1OCc1ccc([N+](=O)[O-])cc1)Nc1ccccc1 ZINC000033498420 568697371 /nfs/dbraw/zinc/69/73/71/568697371.db2.gz WOCPECSKCWCFNL-UCQKPKSFSA-N 0 0 405.410 4.163 40 30 HIEBRN C=CCn1c(SCC(=O)Nc2cc(C)ccc2OC)nnc1-c1ccccc1F ZINC000033766875 568698646 /nfs/dbraw/zinc/69/86/46/568698646.db2.gz 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COc1ccc(/C=N/N2C(=O)CN(Cc3ccccc3)[C@H]2c2ccc(OC)cc2)cc1 ZINC000059435471 568706659 /nfs/dbraw/zinc/70/66/59/568706659.db2.gz SYBVTDDQYGAJBR-HLHNIQGOSA-N 0 0 415.493 4.081 40 30 HIEBRN Oc1ccc(CN=Nc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)cc1O ZINC000059502975 568708652 /nfs/dbraw/zinc/70/86/52/568708652.db2.gz KPUKRYWWTYPWFT-OEAKJJBVSA-N 0 0 413.441 4.216 40 30 HIEBRN Cc1c(C#N)c(NC(=O)c2ccc(C)c([N+](=O)[O-])c2)sc1C(=O)N1CCCCC1 ZINC000000871255 568726047 /nfs/dbraw/zinc/72/60/47/568726047.db2.gz RUVMYCCMUYADJX-UHFFFAOYSA-N 0 0 412.471 4.023 40 30 HIEBRN C[C@@H]1CCc2c(C#N)c(NC(=O)CSc3nc4c(cc3C#N)CCC4)sc2C1 ZINC000261526915 568821171 /nfs/dbraw/zinc/82/11/71/568821171.db2.gz PMMVCRLDVVUACK-GFCCVEGCSA-N 0 0 408.552 4.231 40 30 HIEBRN CCOC[C@]1(C#N)[C@H](c2cccc(Cl)c2)[C@@H]1S(=O)(=O)c1ccc(Cl)cc1 ZINC000218498907 568879039 /nfs/dbraw/zinc/87/90/39/568879039.db2.gz AXGRQVBVMOVQIA-CEXWTWQISA-N 0 0 410.322 4.480 40 30 HIEBRN COc1ccc(NC(=O)CSc2nc3cc(C)cc(C)c3cc2C#N)c(OC)c1 ZINC000001354395 568915195 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CCCNC(=O)c1c(/N=C/c2ccc(COc3ccccc3Cl)o2)cnn1C ZINC000101603444 519897703 /nfs/dbraw/zinc/89/77/03/519897703.db2.gz QFIYJXSCRSABCS-FOKLQQMPSA-N 0 0 400.866 4.136 40 30 HIEBRN CCCCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(CCCC)cc1 ZINC000016740976 519921363 /nfs/dbraw/zinc/92/13/63/519921363.db2.gz LWSCKVFGPLDOBU-YTCPRFGJSA-N 0 0 422.616 4.211 40 30 HIEBRN CCN(CC)c1ccc([C@H]2C3C(=O)C[C@H](C)CC3=Nc3nc(C(F)(F)F)nn32)cc1 ZINC000022608160 520923752 /nfs/dbraw/zinc/92/37/52/520923752.db2.gz WFZMNBKPPODYMI-XIKOKIGWSA-N 0 0 419.451 4.411 40 30 HIEBRN COc1cc(/C=N\N2CCN(Cc3ccccc3)CC2)ccc1OCc1ccccc1 ZINC000030819173 522004245 /nfs/dbraw/zinc/00/42/45/522004245.db2.gz JOUYRPQDDQPXSH-DIBXZPPDSA-N 0 0 415.537 4.426 40 30 HIEBRN Cc1ccc(N2Cc3ccccc3/C2=N\C(=O)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1 ZINC000102945975 524988240 /nfs/dbraw/zinc/98/82/40/524988240.db2.gz SIIFGLOZBJCNOZ-XTQSDGFTSA-N 0 0 416.393 4.419 40 30 HIEBRN Cc1c(Cl)cccc1NC(=S)N/N=C/C=C/c1cn(Cc2ccccc2)nn1 ZINC000008083242 525779633 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CCOc1cccc(/C=N/N2C(=O)[C@H]3[C@H](C2=O)C2c4ccccc4C3c3ccccc32)c1 ZINC000408589258 557494097 /nfs/dbraw/zinc/49/40/97/557494097.db2.gz LDDZJPHDWZHINS-VHPZFDFESA-N 0 0 422.484 4.311 40 30 HIEBRN C=CCOc1cccc(NC(=O)c2ccccc2N(C)S(=O)(=O)c2ccccc2)c1 ZINC000408619864 557544891 /nfs/dbraw/zinc/54/48/91/557544891.db2.gz OAVZKYKRSFLBLH-UHFFFAOYSA-N 0 0 422.506 4.329 40 30 HIEBRN CCOc1ccc(/N=C2/NC(=O)/C(=C\c3cc4c(cc3Cl)OCO4)S2)cc1 ZINC000004544516 557565509 /nfs/dbraw/zinc/56/55/09/557565509.db2.gz YXJVPAHCLBBFFA-CAOOACKPSA-N 0 0 402.859 4.359 40 30 HIEBRN Cc1ccc([S@](=O)ONc2cccc(NO[S@@](=O)c3ccc(C)cc3)c2)cc1 ZINC000004964166 557617722 /nfs/dbraw/zinc/61/77/22/557617722.db2.gz MTPOWXWBQQEOKL-NSOVKSMOSA-N 0 0 416.524 4.436 40 30 HIEBRN O=C1N/C(=N/c2ccccc2)S/C1=C/c1ccc(I)cc1 ZINC000005005547 557624566 /nfs/dbraw/zinc/62/45/66/557624566.db2.gz BANWUBRTEJKAAH-GXDHUFHOSA-N 0 0 406.248 4.183 40 30 HIEBRN COC(=O)c1ccc(-n2c(C)cc(C=NNc3nc4ccccc4n3C)c2C)cc1 ZINC000408654105 557638782 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Cc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)C2(/C=N/O)c4ccccc4C3c3ccccc32)c(C)c1 ZINC000408729801 557785534 /nfs/dbraw/zinc/78/55/34/557785534.db2.gz DEGSORCMBXZBAL-UALCZKQPSA-N 0 0 422.484 4.314 40 30 HIEBRN CC(=O)Oc1ccc(/C=C2\SC(=Nc3ccccc3)NC2=O)cc1Br ZINC000408753114 557814197 /nfs/dbraw/zinc/81/41/97/557814197.db2.gz LMRQDJIVZNFSPT-YBEGLDIGSA-N 0 0 417.284 4.266 40 30 HIEBRN COc1ccc(CN/N=C/c2ccc(OC(C)C)c(Br)c2)cc1OC ZINC000020196708 558345418 /nfs/dbraw/zinc/34/54/18/558345418.db2.gz WREYCRQAFIJKOB-SRZZPIQSSA-N 0 0 407.308 4.377 40 30 HIEBRN CN/N=C(/CC[NH+]1CCCC1)C[C@@H](c1ccccc1)c1c([O-])c2ccccc2oc1=O ZINC000031841653 558753041 /nfs/dbraw/zinc/75/30/41/558753041.db2.gz AYJVPGABEZOFAX-GGMSWHNTSA-N 0 0 419.525 4.082 40 30 HIEBRN O=C1c2cccc3c(Br)ccc(c32)C(=O)N1/N=C/c1ccccc1[N+](=O)[O-] ZINC000016449495 558791989 /nfs/dbraw/zinc/79/19/89/558791989.db2.gz XDSFOTNDMCOTBI-UFFVCSGVSA-N 0 0 424.210 4.141 40 30 HIEBRN CCN(CC)c1ccc(/N=C2/C(C)=Nn3c2nnc3-c2ccccc2[N+](=O)[O-])cc1 ZINC000016678496 558799047 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ZINC000223692844 569031179 /nfs/dbraw/zinc/03/11/79/569031179.db2.gz YIRWTHBFMRVVON-UHFFFAOYSA-N 0 0 412.902 4.464 40 30 HIEBRN COC(=O)CCSC1=CC(=O)C(Nc2ccc(Nc3ccccc3)cc2)=CC1=O ZINC000106737713 569283740 /nfs/dbraw/zinc/28/37/40/569283740.db2.gz JMLYAHJQYCUSEA-UHFFFAOYSA-N 0 0 408.479 4.058 40 30 HIEBRN C#CCOc1ccc(C[C@H]2SC(=O)N(c3cccc(Cl)c3)C2=O)cc1OC ZINC000008112798 569339644 /nfs/dbraw/zinc/33/96/44/569339644.db2.gz JBEKBJATQFLGBI-GOSISDBHSA-N 0 0 401.871 4.172 40 30 HIEBRN CCNC(=S)N/N=C/c1cc(Cl)c(OCc2ccccc2C#N)c(OCC)c1 ZINC000006891524 569362105 /nfs/dbraw/zinc/36/21/05/569362105.db2.gz WCCDYHAKKZDWBA-WYMPLXKRSA-N 0 0 416.934 4.007 40 30 HIEBRN CCN1C(=O)/C(=C/c2ccc(OCc3ccccc3C#N)c(Cl)c2)N(C)C1=S ZINC000409043449 569386402 /nfs/dbraw/zinc/38/64/02/569386402.db2.gz FHTOVWOZTAGXFL-WQRHYEAKSA-N 0 0 411.914 4.210 40 30 HIEBRN Cc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(C#N)cc3)C2=O)cc1Cl ZINC000409176818 569386680 /nfs/dbraw/zinc/38/66/80/569386680.db2.gz YPUSYUZFCKTZPK-CAOOACKPSA-N 0 0 411.870 4.195 40 30 HIEBRN CC(C)c1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(C#N)cc3)C2=O)cc1 ZINC000409351238 569387012 /nfs/dbraw/zinc/38/70/12/569387012.db2.gz ZVQGBQAKHDNQHB-YBFXNURJSA-N 0 0 405.479 4.357 40 30 HIEBRN N#Cc1ccc(Nc2cnc([C@@H]3CCCCN3Cc3cc4ccccc4[nH]3)cn2)cn1 ZINC000585294836 571305436 /nfs/dbraw/zinc/30/54/36/571305436.db2.gz VIFMKIVSMSPPLJ-QHCPKHFHSA-N 0 0 409.497 4.695 40 30 HIEBRN C#CC(=O)N(c1ccc(Cl)c(Cl)c1)[C@H](C(=O)NC1CCCC1)c1ccco1 ZINC000001376625 518237076 /nfs/dbraw/zinc/23/70/76/518237076.db2.gz RWXNXYPNXVENNY-IBGZPJMESA-N 0 0 405.281 4.353 40 30 HIEBRN C=CCN(Cc1ccc(C(=O)N[C@@H](C)CC)cc1)S(=O)(=O)c1ccc(Cl)cc1 ZINC000224480717 518778753 /nfs/dbraw/zinc/77/87/53/518778753.db2.gz XHMPCHBTKRTSEU-INIZCTEOSA-N 0 0 420.962 4.245 40 30 HIEBRN COc1cc2c(cc1OC)N(C1CSC1)C(=O)C2=NNc1ccc(C(C)C)cc1 ZINC000223735560 523035219 /nfs/dbraw/zinc/03/52/19/523035219.db2.gz AHPPTNQLMWZWJM-FLFQWRMESA-N 0 0 411.527 4.105 40 30 HIEBRN COc1cccc(/C=C2\Oc3c(cc4c(c3C)OCN(Cc3ccccn3)C4)C2=O)c1 ZINC000032501359 525768995 /nfs/dbraw/zinc/76/89/95/525768995.db2.gz PZIQNRHHHMULLZ-JJFYIABZSA-N 0 0 414.461 4.367 40 30 HIEBRN CSc1ccc([C@H]2c3c(N)nc(N4CCCCC4)nc3NC3=C2C(=O)CCC3)cc1 ZINC000020673747 526077985 /nfs/dbraw/zinc/07/79/85/526077985.db2.gz TZGFZURDNXPQRF-GOSISDBHSA-N 0 0 421.570 4.336 40 30 HIEBRN COc1ccc(OC)c(NC(=O)CCCC(=O)[C@H](C#N)c2nc3ccccc3s2)c1 ZINC000001613954 557276418 /nfs/dbraw/zinc/27/64/18/557276418.db2.gz AUMSWFMYNMBYEC-HNNXBMFYSA-N 0 0 423.494 4.299 40 30 HIEBRN COc1ccc([C@H]2CCCC[C@H]2OS(=O)(=O)c2ccc(C)cc2)c(OC)c1OC ZINC000001736989 557283773 /nfs/dbraw/zinc/28/37/73/557283773.db2.gz LHHIEQABTRNXFN-IEBWSBKVSA-N 0 0 420.527 4.453 40 30 HIEBRN Fc1cnc(N=NCc2c3ccccc3cc3ccccc32)nc1N1CCOCC1 ZINC000408730742 557793115 /nfs/dbraw/zinc/79/31/15/557793115.db2.gz UXMAKXZORQGUGR-UHFFFAOYSA-N 0 0 401.445 4.205 40 30 HIEBRN O=C(c1ccccc1)C1=C(c2ccccc2)NC(=S)N[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000408731688 557795615 /nfs/dbraw/zinc/79/56/15/557795615.db2.gz OXLIGIKEVXVKMW-OAQYLSRUSA-N 0 0 415.474 4.408 40 30 HIEBRN O=C1NC(=Nc2cccc(Br)c2)S/C1=C\c1cccc([N+](=O)[O-])c1 ZINC000408743623 557810981 /nfs/dbraw/zinc/81/09/81/557810981.db2.gz WJCDPDXEKGRPOK-ZSOIEALJSA-N 0 0 404.245 4.249 40 30 HIEBRN O=C1NC(=Nc2cccc(Br)c2)S/C1=C\c1ccc([N+](=O)[O-])cc1 ZINC000408744185 557810999 /nfs/dbraw/zinc/81/09/99/557810999.db2.gz ZAYNZSBCFHZIIO-ZSOIEALJSA-N 0 0 404.245 4.249 40 30 HIEBRN CCOC(=O)c1ccc(-c2ccc(/C=N/NCc3ccc(OC)c(OC)c3)o2)cc1 ZINC000020195891 558345209 /nfs/dbraw/zinc/34/52/09/558345209.db2.gz LCZNQYDDZYEXNP-MFKUBSTISA-N 0 0 408.454 4.264 40 30 HIEBRN O=C1N/C(=N\N=C\c2cccc([N+](=O)[O-])c2)S/C1=C/c1cccc(C(F)(F)F)c1 ZINC000014920713 558679341 /nfs/dbraw/zinc/67/93/41/558679341.db2.gz RVCIDIJNDZEUMW-NBQHNPGWSA-N 0 0 420.372 4.208 40 30 HIEBRN COc1ccc(C=NNc2ccc([N+](=O)[O-])cc2)cc1Oc1nc(Cl)ncc1F ZINC000015018626 558702929 /nfs/dbraw/zinc/70/29/29/558702929.db2.gz UNHFVKUEMJPJGD-LSFURLLWSA-N 0 0 417.784 4.424 40 30 HIEBRN O=C1c2ccccc2N[C@@H](c2ccc([N+](=O)[O-])cc2)N1/N=C/c1ccc([N+](=O)[O-])cc1 ZINC000015240251 558729414 /nfs/dbraw/zinc/72/94/14/558729414.db2.gz JJBRKDMLPNWHSF-CCULFSDZSA-N 0 0 417.381 4.104 40 30 HIEBRN O=C1c2cccc3c(Br)ccc(c32)C(=O)N1/N=C\c1ccccc1[N+](=O)[O-] ZINC000016449493 558791984 /nfs/dbraw/zinc/79/19/84/558791984.db2.gz XDSFOTNDMCOTBI-FBHDLOMBSA-N 0 0 424.210 4.141 40 30 HIEBRN CCCCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(CCCC)cc1 ZINC000016740977 558803435 /nfs/dbraw/zinc/80/34/35/558803435.db2.gz LWSCKVFGPLDOBU-QSDHIIRHSA-N 0 0 422.616 4.211 40 30 HIEBRN C=CCOc1ccc(NC(=O)CCCN(c2cccc(C)c2C)S(C)(=O)=O)cc1 ZINC000222633840 558985865 /nfs/dbraw/zinc/98/58/65/558985865.db2.gz HVBKDQZGQKKLPB-UHFFFAOYSA-N 0 0 416.543 4.053 40 30 HIEBRN CC[N@@H+]1CC[C@](O)(/C=C\c2ccc(OC)cc2)[C@H](C(=O)C=Cc2ccc(OC)cc2)C1 ZINC000104300653 559160115 /nfs/dbraw/zinc/16/01/15/559160115.db2.gz JYLZSDOALDKVPO-ZMTLOXTHSA-N 0 0 421.537 4.072 40 30 HIEBRN C=CCOc1cccc(CN(C)S(=O)(=O)c2ccc(OC)c(Cl)c2Cl)c1 ZINC000223719097 559176671 /nfs/dbraw/zinc/17/66/71/559176671.db2.gz DDAYYFRZAOXGSM-UHFFFAOYSA-N 0 0 416.326 4.388 40 30 HIEBRN C=CCNC(=O)C1(Cc2cccc(-c3ccccc3)c2)CCN(C(=O)[C@H]2C[C@@H]2C)CC1 ZINC000072345303 559181648 /nfs/dbraw/zinc/18/16/48/559181648.db2.gz PSCOWWUAUIONJP-RDPSFJRHSA-N 0 0 416.565 4.463 40 30 HIEBRN CCOc1ccc2nc(SCC(=O)Nc3ccccc3[N+](=O)[O-])c(C#N)cc2c1 ZINC000004994008 559225174 /nfs/dbraw/zinc/22/51/74/559225174.db2.gz DYFOKTHVEXUFCV-UHFFFAOYSA-N 0 0 408.439 4.144 40 30 HIEBRN C=CCN(Cc1ccc(C(=O)Nc2cccnc2)cc1)S(=O)(=O)c1ccc(C)cc1 ZINC000224478502 559239178 /nfs/dbraw/zinc/23/91/78/559239178.db2.gz YCZDRNIPICMMJH-UHFFFAOYSA-N 0 0 421.522 4.019 40 30 HIEBRN C=CCN(c1ccc(OC2CCCC2)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1 ZINC000224817893 559258467 /nfs/dbraw/zinc/25/84/67/559258467.db2.gz ADIHVTAKHVKYLF-UHFFFAOYSA-N 0 0 417.527 4.407 40 30 HIEBRN C=CCN(c1cc(Cl)ccc1OC)S(=O)(=O)c1ccc(OC)c(Cl)c1 ZINC000224958266 559264925 /nfs/dbraw/zinc/26/49/25/559264925.db2.gz SGXBMUOCGXTHEL-UHFFFAOYSA-N 0 0 402.299 4.392 40 30 HIEBRN COc1ccccc1NC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(F)cc1 ZINC000000876718 560537337 /nfs/dbraw/zinc/53/73/37/560537337.db2.gz VCZSRQNQQHFRQQ-QFIPXVFZSA-N 0 0 406.457 4.441 40 30 HIEBRN CC(C)(C)n1nnnc1[C@@H](c1cccc(C#N)c1)N1CCC(Cc2ccccc2)CC1 ZINC000001333599 560574808 /nfs/dbraw/zinc/57/48/08/560574808.db2.gz DUCPTHPSRONHLJ-HSZRJFAPSA-N 0 0 414.557 4.344 40 30 HIEBRN COc1ccc(NC(=O)CSc2nc3c(C)ccc(C)c3cc2C#N)c(OC)c1 ZINC000001354258 560577100 /nfs/dbraw/zinc/57/71/00/560577100.db2.gz PUBAZXFEXZBASH-UHFFFAOYSA-N 0 0 407.495 4.471 40 30 HIEBRN COc1ccc(NC(=O)CSc2nc3cc(C)cc(C)c3cc2C#N)cc1OC ZINC000001354468 560577235 /nfs/dbraw/zinc/57/72/35/560577235.db2.gz UYLBPGJMVALZKQ-UHFFFAOYSA-N 0 0 407.495 4.471 40 30 HIEBRN COc1ccc2nc(SCC(=O)Nc3ccc(N4CCCC4)cc3)c(C#N)cc2c1 ZINC000001354656 560577273 /nfs/dbraw/zinc/57/72/73/560577273.db2.gz OFYKKLDDZXBPIR-UHFFFAOYSA-N 0 0 418.522 4.446 40 30 HIEBRN CCOc1ccc2nc(SCC(=O)Nc3cc(OC)cc(OC)c3)c(C#N)cc2c1 ZINC000001354846 560577303 /nfs/dbraw/zinc/57/73/03/560577303.db2.gz SLVCVWOATDPKHH-UHFFFAOYSA-N 0 0 423.494 4.253 40 30 HIEBRN CC(=CN=Nc1nc(N2CCCCC2)nc(N2CCCCC2)n1)Cc1ccccc1 ZINC000001953626 560583980 /nfs/dbraw/zinc/58/39/80/560583980.db2.gz LUTLZAWJOLEZFO-FTCCNZMVSA-N 0 0 405.550 4.353 40 30 HIEBRN COc1cccc(CN=Nc2cc(C)nc(-c3ccc(Br)cc3)n2)c1O ZINC000004713107 560610848 /nfs/dbraw/zinc/61/08/48/560610848.db2.gz XMOGCJSTZGNWAQ-SRZZPIQSSA-N 0 0 413.275 4.375 40 30 HIEBRN Cc1cccc(NC(=O)C2=C(C)NC3=C(C(=O)C[C@H](C)C3)[C@@H]2c2cccc(F)c2)n1 ZINC000004944144 560616236 /nfs/dbraw/zinc/61/62/36/560616236.db2.gz TXEVVKRLZAVFHZ-MCMMXHMISA-N 0 0 405.473 4.382 40 30 HIEBRN COc1cc([N+](=O)[O-])ccc1NC(=O)CSc1nc2c(C)cccc2cc1C#N ZINC000005007329 560620853 /nfs/dbraw/zinc/62/08/53/560620853.db2.gz NTWMDHXCALEQPS-UHFFFAOYSA-N 0 0 408.439 4.063 40 30 HIEBRN Cc1nnc(SCC(=O)Nc2sc3c(c2C#N)CCCC3)n1-c1ccccc1 ZINC000004959754 560620906 /nfs/dbraw/zinc/62/09/06/560620906.db2.gz BGDOHBDEVQQYME-UHFFFAOYSA-N 0 0 409.540 4.119 40 30 HIEBRN Cc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H]3CCCO3)[C@H]2c2ccccc2Cl)cc1 ZINC000005446095 560626509 /nfs/dbraw/zinc/62/65/09/560626509.db2.gz AGEZSNCWLWIBNV-UZLBHIALSA-N 0 0 411.885 4.406 40 30 HIEBRN O=S(=O)(NCc1ccc(/C=N/c2cccc(Br)c2)o1)c1ccccc1 ZINC000408786558 560641700 /nfs/dbraw/zinc/64/17/00/560641700.db2.gz KOPIBIUXZBLNJP-UDWIEESQSA-N 0 0 419.300 4.271 40 30 HIEBRN COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccc(Br)s1 ZINC000408796793 560642011 /nfs/dbraw/zinc/64/20/11/560642011.db2.gz PXDLLNSZFBDEQU-OAHLLOKOSA-N 0 0 416.296 4.252 40 30 HIEBRN O=C(COc1ccc(/C=N\c2cc(Cl)cc(Cl)c2)cc1)NC[C@H]1CCCO1 ZINC000408802356 560642813 /nfs/dbraw/zinc/64/28/13/560642813.db2.gz ZKSJUUUJWSIFNH-MERTWQSDSA-N 0 0 407.297 4.418 40 30 HIEBRN CCOc1cc(/C=N/n2cnnc2)c(Br)cc1OCc1ccc(F)cc1 ZINC000408852464 560646883 /nfs/dbraw/zinc/64/68/83/560646883.db2.gz LEIMBRLPCWXKIG-NUGSKGIGSA-N 0 0 419.254 4.040 40 30 HIEBRN COc1ccc(/C=C2\SC(=Nc3cc(Cl)ccc3C)NC2=O)cc1[N+](=O)[O-] ZINC000408860537 560648057 /nfs/dbraw/zinc/64/80/57/560648057.db2.gz XUJKYVBTMMQPTG-PXNMLYILSA-N 0 0 403.847 4.457 40 30 HIEBRN CCOC(=O)c1ccc(/C=C2\SC(=Nc3cc(Cl)ccc3OC)NC2=O)cc1 ZINC000408859149 560648219 /nfs/dbraw/zinc/64/82/19/560648219.db2.gz LXLVVONXRMEANW-YVLHZVERSA-N 0 0 416.886 4.417 40 30 HIEBRN COc1ccc(/C=C2\SC(=Nc3cc(Cl)ccc3OC)NC2=O)c(OC)c1 ZINC000408859098 560648267 /nfs/dbraw/zinc/64/82/67/560648267.db2.gz WJCJFDABWSWJJA-IUXPMGMMSA-N 0 0 404.875 4.257 40 30 HIEBRN Cc1ccc(N=C2NC(=O)/C(=C/c3cc4c(cc3Br)OCO4)S2)cc1 ZINC000408878551 560649671 /nfs/dbraw/zinc/64/96/71/560649671.db2.gz AKNRFBFPKOHMFN-APSNUPSMSA-N 0 0 417.284 4.378 40 30 HIEBRN C/N=C1/S/C(=C\c2ccc(-c3ccc([N+](=O)[O-])cc3Br)o2)C(=O)N1C ZINC000408928392 560655252 /nfs/dbraw/zinc/65/52/52/560655252.db2.gz ASDWYBARVSINBR-YSZNWWIGSA-N 0 0 422.260 4.149 40 30 HIEBRN C=CCOc1c(Cl)cc(/C=C2/C(=O)N(C(=O)c3ccccc3)N=C2C)cc1OC ZINC000408941814 560656228 /nfs/dbraw/zinc/65/62/28/560656228.db2.gz PSNAYKAZIPORPQ-GZTJUZNOSA-N 0 0 410.857 4.355 40 30 HIEBRN COc1ccc(/N=C\c2cc(Br)c(I)o2)cc1 ZINC000408950539 560656825 /nfs/dbraw/zinc/65/68/25/560656825.db2.gz GFJOQLGLVLVKHM-CHHVJCJISA-N 0 0 406.017 4.406 40 30 HIEBRN O=[N+]([O-])c1cccc(/C(=N/OCc2ccc(Cl)cc2Cl)N2CCOCC2)c1 ZINC000408973412 560659838 /nfs/dbraw/zinc/65/98/38/560659838.db2.gz MQEYXSFWOXESEP-UZYVYHOESA-N 0 0 410.257 4.112 40 30 HIEBRN O=C1CSC(=N/N=C/c2cn(Cc3c(F)cccc3Cl)c3ccccc23)N1 ZINC000408976833 560660645 /nfs/dbraw/zinc/66/06/45/560660645.db2.gz UGCPBPOCVFXXJL-GZIVZEMBSA-N 0 0 400.866 4.035 40 30 HIEBRN CCCN1C2=C(C(=O)CCC2)C(c2ccc(OC)c([N+](=O)[O-])c2)C2=C1CCCC2=O ZINC000409032809 560668382 /nfs/dbraw/zinc/66/83/82/560668382.db2.gz JLIHHNCRXLYXOD-UHFFFAOYSA-N 0 0 410.470 4.427 40 30 HIEBRN CCN(CC)c1ccc([N+](=O)[O-])cc1/C=N\NC(F)(F)C(F)(F)C(F)(F)F ZINC000409040487 560668887 /nfs/dbraw/zinc/66/88/87/560668887.db2.gz YGZXMAQWSVQVLQ-UYOCIXKTSA-N 0 0 404.286 4.155 40 30 HIEBRN C#CCOc1ccc(/C=C2/C(=O)N(c3c(F)c(F)c(F)c(F)c3F)N=C2C)cc1 ZINC000409042479 560669071 /nfs/dbraw/zinc/66/90/71/560669071.db2.gz XOANDVPIPXHSOU-UKTHLTGXSA-N 0 0 406.310 4.200 40 30 HIEBRN C#CCOc1c(Cl)cc(/C=C2\NC(=S)N(C3CCCCC3)C2=O)cc1Cl ZINC000409089362 560675203 /nfs/dbraw/zinc/67/52/03/560675203.db2.gz IWOSOMNJFWUAKL-WJDWOHSUSA-N 0 0 409.338 4.396 40 30 HIEBRN C#CCOc1c(Cl)cc(/C=C2/NC(=O)N(c3cccc(Cl)c3)C2=O)cc1OC ZINC000409098515 560676230 /nfs/dbraw/zinc/67/62/30/560676230.db2.gz ISXUJPFRJAQWHV-CXUHLZMHSA-N 0 0 417.248 4.111 40 30 HIEBRN COc1cc(C)c(/C=C2\SC(=NC(=O)c3ccc(Cl)cc3)NC2=O)cc1C ZINC000409124543 560680780 /nfs/dbraw/zinc/68/07/80/560680780.db2.gz IDBJKMBEYAVDNS-YVLHZVERSA-N 0 0 400.887 4.366 40 30 HIEBRN C=CCN1C(=O)S/C(=C\c2cn(CC(=O)N3CCCC[C@@H]3C)c3ccccc23)C1=O ZINC000409134305 560682191 /nfs/dbraw/zinc/68/21/91/560682191.db2.gz OAYJJRNFCFNKLP-SMEDBKPVSA-N 0 0 423.538 4.265 40 30 HIEBRN Cc1ccc(N=C2NC(=O)/C(=C/c3ccc(N4CCOCC4)c(F)c3)S2)cc1C ZINC000409145112 560684467 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HIEBRN COC(=O)c1ccc(NC(=O)CSc2nc3c(C)c(C)ccc3cc2C#N)cc1 ZINC000004849098 559169871 /nfs/dbraw/zinc/16/98/71/559169871.db2.gz KXSFDMOPWQZDEP-UHFFFAOYSA-N 0 0 405.479 4.241 40 30 HIEBRN COc1ccc(NC(=O)CSc2nc3c(C)c(C)ccc3cc2C#N)c(OC)c1 ZINC000004849091 559169935 /nfs/dbraw/zinc/16/99/35/559169935.db2.gz ULIADOGCJLIHJJ-UHFFFAOYSA-N 0 0 407.495 4.471 40 30 HIEBRN N#Cc1c(N)n(Cc2ccc(Cl)cc2)nc1Cc1ccc(Br)cc1 ZINC000225840362 559181160 /nfs/dbraw/zinc/18/11/60/559181160.db2.gz RMGYCTWCNOENMU-UHFFFAOYSA-N 0 0 401.695 4.392 40 30 HIEBRN C=CCOc1ccc(NC(=S)NCc2nc(-c3ccc(Cl)cc3)no2)cc1 ZINC000225821275 559272377 /nfs/dbraw/zinc/27/23/77/559272377.db2.gz YCNSNQVFTZJTIG-UHFFFAOYSA-N 0 0 400.891 4.441 40 30 HIEBRN C=CCSc1nnc(NC(=O)[C@@H]2CCCN(Cc3ccccc3Cl)C2)s1 ZINC000225855126 559272394 /nfs/dbraw/zinc/27/23/94/559272394.db2.gz IHMXTMCKWGILEU-CQSZACIVSA-N 0 0 408.980 4.320 40 30 HIEBRN CCOC(=O)COc1ccccc1/C=C1\SC(=Nc2ccc(CC)cc2)NC1=O ZINC000408761531 559276227 /nfs/dbraw/zinc/27/62/27/559276227.db2.gz 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C=CCN1C(=S)N=NC1CSc1nnc(-c2ccccc2)n1-c1ccccc1 ZINC000005444031 560626360 /nfs/dbraw/zinc/62/63/60/560626360.db2.gz YFOUKUFASLDLBT-UHFFFAOYSA-N 0 0 406.540 4.293 40 30 HIEBRN Cc1cc(/C=N/NS(=O)(=O)c2ccc(C)cc2)c(C)n1-c1ccc(Cl)cc1 ZINC000408779624 560640931 /nfs/dbraw/zinc/64/09/31/560640931.db2.gz ZNKPZGNSRNCKOS-LPYMAVHISA-N 0 0 401.919 4.368 40 30 HIEBRN COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccc(N2CCCCC2)o1 ZINC000408797033 560642066 /nfs/dbraw/zinc/64/20/66/560642066.db2.gz QSNQMQJKODHSGM-HXUWFJFHSA-N 0 0 404.466 4.011 40 30 HIEBRN O=C(COc1ccc(/C=N\c2cccc(C(F)(F)F)c2)cc1)NC[C@@H]1CCCO1 ZINC000408802242 560642764 /nfs/dbraw/zinc/64/27/64/560642764.db2.gz YQCDEOBOINNROB-AXKQXYKKSA-N 0 0 406.404 4.130 40 30 HIEBRN CC[C@H](C)N1C(=O)/C(=C\c2ccc(OCC(N)=O)cc2)S/C1=N\c1ccc(C)cc1 ZINC000408915221 560653992 /nfs/dbraw/zinc/65/39/92/560653992.db2.gz XHVBTUOSCYUVNZ-NCKRNJJQSA-N 0 0 423.538 4.262 40 30 HIEBRN CC(C)(C)[C@]1(O)C=C(C(F)(F)C(F)(F)C(F)(F)F)NN1C(=O)c1ccccc1 ZINC000408927982 560655039 /nfs/dbraw/zinc/65/50/39/560655039.db2.gz ZEJHPRZXIVIHFT-CQSZACIVSA-N 0 0 414.321 4.456 40 30 HIEBRN CCOc1cc(/C=C2/S/C(=N/C)N(C)C2=O)ccc1OCc1cccc(F)c1 ZINC000408928658 560655251 /nfs/dbraw/zinc/65/52/51/560655251.db2.gz CZQVAXXOZKDQCD-JUAGQRJUSA-N 0 0 400.475 4.335 40 30 HIEBRN C/N=C1/S/C(=C/c2c(C)n(Cc3ccccc3C#N)c3ccccc23)C(=O)N1C ZINC000408929178 560655328 /nfs/dbraw/zinc/65/53/28/560655328.db2.gz ICCWEQPGMKRIAC-QTVFPPQESA-N 0 0 400.507 4.402 40 30 HIEBRN COCCCN1C(=O)/C(=C/c2ccc3c(c2)OCCO3)S/C1=N\c1ccccc1 ZINC000408935813 560656056 /nfs/dbraw/zinc/65/60/56/560656056.db2.gz NWZHYCRPMKTHHO-BLFRMDKKSA-N 0 0 410.495 4.098 40 30 HIEBRN COCCN1C(=O)/C(=C/c2cn(C)c3ccccc23)S/C1=N\c1ccc(OC)cc1 ZINC000408944000 560656467 /nfs/dbraw/zinc/65/64/67/560656467.db2.gz ZWQKJMIEIYECEO-PZUCIDFCSA-N 0 0 421.522 4.437 40 30 HIEBRN CCOc1ccc(N=C2NC(=O)/C(=C\c3c(OC)cc(OC)cc3OC)S2)cc1 ZINC000408955491 560657450 /nfs/dbraw/zinc/65/74/50/560657450.db2.gz XLFFKXJRWJFIRP-XDHOZWIPSA-N 0 0 414.483 4.003 40 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560671523 /nfs/dbraw/zinc/67/15/23/560671523.db2.gz YSSYOZOAHFVSNE-RGEXLXHISA-N 0 0 421.518 4.419 40 30 HIEBRN C=CCc1cc(/C=C2/NC(=O)N(CC=C)C2=O)cc(OC)c1OCc1ccc(F)cc1 ZINC000409123463 560680029 /nfs/dbraw/zinc/68/00/29/560680029.db2.gz GJEFNKNATVFBDQ-DEDYPNTBSA-N 0 0 422.456 4.221 40 30 HIEBRN Cc1cc(C)cc(N=C2NC(=O)/C(=C/c3ccc(N4CCOCC4)c(F)c3)S2)c1 ZINC000409125962 560680993 /nfs/dbraw/zinc/68/09/93/560680993.db2.gz GJFKFTCCWDBOIL-MOSHPQCFSA-N 0 0 411.502 4.171 40 30 HIEBRN CC1CCN(C(=O)Cn2cc(C=C3C(=O)c4ccccc4C3=O)c3ccccc32)CC1 ZINC000409127824 560681247 /nfs/dbraw/zinc/68/12/47/560681247.db2.gz QMWWKOFBYIFRHV-UHFFFAOYSA-N 0 0 412.489 4.362 40 30 HIEBRN CCc1nc2ccccc2c(=O)n1N=Cc1ccccc1OC(=O)/C=C/c1ccccc1 ZINC000409134201 560682162 /nfs/dbraw/zinc/68/21/62/560682162.db2.gz NDWJAMUKBDMUQF-VPFLOELBSA-N 0 0 423.472 4.460 40 30 HIEBRN C=CCN1C(=O)N/C(=C/c2cc(Cl)c(OCc3cccc(F)c3)c(OC)c2)C1=O ZINC000409134494 560682196 /nfs/dbraw/zinc/68/21/96/560682196.db2.gz VUHWXORJUWLIIL-LICLKQGHSA-N 0 0 416.836 4.145 40 30 HIEBRN COc1cc(N2CCCC2)c(OC)cc1/C=C1/S/C(=N\C(C)C)N(C(C)C)C1=O ZINC000409209361 560692376 /nfs/dbraw/zinc/69/23/76/560692376.db2.gz GGYQUDGVDNOZEG-NNSJDREZSA-N 0 0 417.575 4.393 40 30 HIEBRN CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccccc1[N+](=O)[O-] ZINC000409279021 560705991 /nfs/dbraw/zinc/70/59/91/560705991.db2.gz HNDUUEKKJLPBSN-UHFFFAOYSA-N 0 0 415.247 4.073 40 30 HIEBRN C=CCn1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)c2ccccc21 ZINC000409302007 560708023 /nfs/dbraw/zinc/70/80/23/560708023.db2.gz DVUVMNICVSPJLV-UHFFFAOYSA-N 0 0 421.298 4.490 40 30 HIEBRN Cc1ccccc1-n1cccc1C=Nn1c(C)nc2ccc(Br)cc2c1=O ZINC000409306309 560709062 /nfs/dbraw/zinc/70/90/62/560709062.db2.gz OWLIFFWUPXCGAX-UHFFFAOYSA-N 0 0 421.298 4.449 40 30 HIEBRN CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OCC)c1 ZINC000409314737 560709335 /nfs/dbraw/zinc/70/93/35/560709335.db2.gz HCGBDBRDGXENEV-UHFFFAOYSA-N 0 0 414.303 4.392 40 30 HIEBRN CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(O)c1 ZINC000409326045 560710903 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CCOC(=O)[C@H]1C(=O)C2=C(C[C@H]1c1cccs1)NC(=O)C[C@@H]2c1ccc(CC)cc1 ZINC000004717949 568419467 /nfs/dbraw/zinc/41/94/67/568419467.db2.gz QBGJAWNDGWEBRB-HYFFOGBASA-N 0 0 423.534 4.104 40 30 HIEBRN CCCCCCNC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1C[C@@H](C)C[C@H](C)C1 ZINC000004860458 568421133 /nfs/dbraw/zinc/42/11/33/568421133.db2.gz PUUJKIWKEQOHGJ-FHWLQOOXSA-N 0 0 407.562 4.416 40 30 HIEBRN COc1ccccc1CN/N=C/c1cc(Br)c(OC(C)C)c(OC)c1 ZINC000020763070 568458570 /nfs/dbraw/zinc/45/85/70/568458570.db2.gz HTKKVLMIGGRGLL-SRZZPIQSSA-N 0 0 407.308 4.377 40 30 HIEBRN COc1ccccc1CN/N=C/c1ccc(OCc2ccccc2C#N)c(OC)c1 ZINC000020762990 568458621 /nfs/dbraw/zinc/45/86/21/568458621.db2.gz NKLHAOCFOYJCMP-CVKSISIWSA-N 0 0 401.466 4.278 40 30 HIEBRN CCCCOc1ccc(NC(=O)C2(c3ccc(OC)cc3)CCOCC2)cc1C#N ZINC000225781346 568781767 /nfs/dbraw/zinc/78/17/67/568781767.db2.gz VFQRFIPEOCMVMY-UHFFFAOYSA-N 0 0 408.498 4.433 40 30 HIEBRN NP(N)(=O)O[C@H](c1ccccc1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000003466376 568907316 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O=C(Nc1ccc([N+](=O)[O-])cc1)C(F)(F)C(F)(F)N(C(F)(F)F)C(F)(F)F ZINC000101642096 569014695 /nfs/dbraw/zinc/01/46/95/569014695.db2.gz YJVRTWAWOWTNGA-UHFFFAOYSA-N 0 0 417.159 4.103 40 30 HIEBRN C#CCOC(=O)c1cc(Br)c(OCc2ccccc2F)c(OCC)c1 ZINC000216831055 569025172 /nfs/dbraw/zinc/02/51/72/569025172.db2.gz JPDWOBZLMZZXQQ-UHFFFAOYSA-N 0 0 407.235 4.356 40 30 HIEBRN COc1ccccc1NC(=S)NCCCNc1nc2c(C)cccc2cc1C#N ZINC000035311131 569030730 /nfs/dbraw/zinc/03/07/30/569030730.db2.gz IOOKKZLAFMIMFR-UHFFFAOYSA-N 0 0 405.527 4.212 40 30 HIEBRN CCOc1ccc2cc(C#N)c(SCC(=O)Nc3ccc(OC)c(OC)c3)nc2c1 ZINC000035314793 569030988 /nfs/dbraw/zinc/03/09/88/569030988.db2.gz KLOFDVUVEMXABT-UHFFFAOYSA-N 0 0 423.494 4.253 40 30 HIEBRN CCOC(=O)c1ccc(N(Cc2ccncc2)C(=O)c2ccc(C#N)cc2F)cc1 ZINC000006630458 569074877 /nfs/dbraw/zinc/07/48/77/569074877.db2.gz FLMIDPHURTYMCA-UHFFFAOYSA-N 0 0 403.413 4.116 40 30 HIEBRN COc1ccc(Br)cc1C=NN1CCN(Cc2ccc(C)cc2C)CC1 ZINC000254381451 569318509 /nfs/dbraw/zinc/31/85/09/569318509.db2.gz MTVLUKMEJBUQCQ-UHFFFAOYSA-N 0 0 416.363 4.226 40 30 HIEBRN O=C1c2cccc3c(Br)ccc(c32)C(=O)N1N=Cc1ccccc1[N+](=O)[O-] ZINC000254625733 569318536 /nfs/dbraw/zinc/31/85/36/569318536.db2.gz XDSFOTNDMCOTBI-UHFFFAOYSA-N 0 0 424.210 4.141 40 30 HIEBRN C=CCc1cc(C(=O)Nc2ccccc2C(=O)NCc2cccnc2)ccc1OC ZINC000007504726 569337707 /nfs/dbraw/zinc/33/77/07/569337707.db2.gz GBXOXAXCRVTAFI-UHFFFAOYSA-N 0 0 401.466 4.001 40 30 HIEBRN CCN1C(=O)/C(=C\c2ccc(OC)cc2C)S/C1=N\c1ccc(C(=O)OC)cc1 ZINC000008363733 569362242 /nfs/dbraw/zinc/36/22/42/569362242.db2.gz GTZSHDNGVPFSFC-NMSSZPRHSA-N 0 0 410.495 4.414 40 30 HIEBRN CCNC(=S)N/N=C/c1cc(Cl)c(OCc2ccc(C)cc2)c(OCC)c1 ZINC000033850036 569362470 /nfs/dbraw/zinc/36/24/70/569362470.db2.gz YLKFXGYFEPIHCV-FSJBWODESA-N 0 0 405.951 4.444 40 30 HIEBRN CCOC(=O)c1sc(NC(=O)COc2ccccc2)c(C#N)c1-c1ccccc1 ZINC000409120115 569386578 /nfs/dbraw/zinc/38/65/78/569386578.db2.gz RQPNLYHGMNNERY-UHFFFAOYSA-N 0 0 406.463 4.481 40 30 HIEBRN COCCCN1C(=O)S/C(=C/c2ccc(OCc3ccccc3C#N)cc2)C1=O ZINC000409228309 569386959 /nfs/dbraw/zinc/38/69/59/569386959.db2.gz XBZLYAHJGVZZBV-DEDYPNTBSA-N 0 0 408.479 4.210 40 30 HIEBRN Fc1cc(F)c(F)c(NN=c2cc(C(F)(F)F)nc(NC3CCCC3)[nH]2)c1F ZINC000329035904 571305270 /nfs/dbraw/zinc/30/52/70/571305270.db2.gz RGLCGIAMHQSATR-UHFFFAOYSA-N 0 0 409.309 4.845 40 30 HIEBRN CC(C)=CCC[C@]1(C)/C=C/[C@@H](OC(=O)C=C(C)C)[C@](C)(O)/C=C/C(=O)/C(CO)=C\C1 ZINC000040431403 291261341 /nfs/dbraw/zinc/26/13/41/291261341.db2.gz GYXPHGPELZUVGI-QYGPLFBNSA-N 0 0 416.558 4.372 40 30 biogenic,in-vitro HIEBRN C=CCN(Cc1ccc(C(=O)NC(C)(C)CC)cc1)S(=O)(=O)c1ccc(C)cc1 ZINC000224480181 518778224 /nfs/dbraw/zinc/77/82/24/518778224.db2.gz BHAIODYQWVNNFB-UHFFFAOYSA-N 0 0 414.571 4.290 40 30 HIEBRN C=CCNC(=S)N/N=C\c1cc(Cl)ccc1OCCOc1ccc(C)c(C)c1 ZINC000033927667 518948711 /nfs/dbraw/zinc/94/87/11/518948711.db2.gz BKPXPVFEMJGJDV-OYKKKHCWSA-N 0 0 417.962 4.399 40 30 HIEBRN CCCCCCCn1c(=O)c2c(nc3oc(-c4ccc(Cl)cc4)cn32)n(C)c1=O ZINC000101463668 520071599 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C=CCOc1ccccc1/C=C1\SC(=O)N(CC(=O)Nc2ccccc2C)C1=O ZINC000408534012 557319289 /nfs/dbraw/zinc/31/92/89/557319289.db2.gz SAPVJQZUNWFAHO-UYRXBGFRSA-N 0 0 408.479 4.235 40 30 HIEBRN COc1ccc(NC(=O)COc2ccc(C=C3C(=O)c4ccccc4C3=O)cc2)cc1 ZINC000408576006 557479273 /nfs/dbraw/zinc/47/92/73/557479273.db2.gz QDDYYBLYIFJVIK-UHFFFAOYSA-N 0 0 413.429 4.175 40 30 HIEBRN CCCCN[C@H](c1ccc(/C=N/C(CC)(CO)CO)cc1)C(Cl)(Cl)Cl ZINC000005973616 557683226 /nfs/dbraw/zinc/68/32/26/557683226.db2.gz PSSZBBCGAQGXBY-BRUSPLQXSA-N 0 0 409.785 4.040 40 30 HIEBRN CCOc1ccc(/N=C2/NC(=O)/C(=C\c3ccc(N4CCOCC4)cc3C)S2)cc1 ZINC000006319165 557699025 /nfs/dbraw/zinc/69/90/25/557699025.db2.gz FAVLVUUQDSFSTO-RCCKNPSSSA-N 0 0 423.538 4.122 40 30 HIEBRN COc1ccccc1N=C1NC(=O)/C(=C/c2cccn2-c2ccc([N+](=O)[O-])cc2)S1 ZINC000408721568 557767913 /nfs/dbraw/zinc/76/79/13/557767913.db2.gz UDEVNICUHZETAX-UYRXBGFRSA-N 0 0 420.450 4.286 40 30 HIEBRN O=C(O/N=C(/Cc1ccc([N+](=O)[O-])cc1)c1ccccc1)c1ccccc1[N+](=O)[O-] ZINC000408722559 557770388 /nfs/dbraw/zinc/77/03/88/557770388.db2.gz KNPPJDHQJZELQS-QOCHGBHMSA-N 0 0 405.366 4.307 40 30 HIEBRN COc1cccc(/C=N/c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)c1 ZINC000408731253 557793704 /nfs/dbraw/zinc/79/37/04/557793704.db2.gz ZJHGDYIIMZGMFX-LFVJCYFKSA-N 0 0 406.507 4.193 40 30 HIEBRN O=C1NC(=Nc2ccc(Cl)cc2[N+](=O)[O-])S/C1=C/c1cccc([N+](=O)[O-])c1 ZINC000408754649 557816487 /nfs/dbraw/zinc/81/64/87/557816487.db2.gz WWWKYCXOKFNRLX-VGOFMYFVSA-N 0 0 404.791 4.048 40 30 HIEBRN CCOc1cc(/C=N/NCc2c(Cl)cccc2Cl)ccc1OCC(=O)OC ZINC000009197318 557828051 /nfs/dbraw/zinc/82/80/51/557828051.db2.gz RIIPQKXNYSIVAT-LSHDLFTRSA-N 0 0 411.285 4.068 40 30 HIEBRN COc1ccc(/C=N/[C@H](NC(=O)c2ccc(OC)cc2)c2ccc(OC)cc2)cc1 ZINC000016952567 558809831 /nfs/dbraw/zinc/80/98/31/558809831.db2.gz NYSMPTJQTBPEOE-DZQSVEARSA-N 0 0 404.466 4.260 40 30 HIEBRN C/C(=N\CC/N=C(\C)c1cc2ccccc2oc1=O)c1cc2ccccc2oc1=O ZINC000068601471 558863526 /nfs/dbraw/zinc/86/35/26/558863526.db2.gz LODANQOMOLDODE-RYQLWAFASA-N 0 0 400.434 4.218 40 30 HIEBRN CCCCCCCCCCCC(=O)N[C@@H](CN1CCOCC1)[C@H](O)c1ccccc1 ZINC000064858662 558966428 /nfs/dbraw/zinc/96/64/28/558966428.db2.gz PYTXAKWLTIWZIC-UKILVPOCSA-N 0 0 418.622 4.458 40 30 in-vitro HIEBRN CC1=C(C(=O)OCC(C)C)[C@@H](c2ccc([N+](=O)[O-])cc2)C2=C(CC(C)(C)CC2=O)N1 ZINC000066091507 558983531 /nfs/dbraw/zinc/98/35/31/558983531.db2.gz MZEXGTCYJKNLPW-HXUWFJFHSA-N 0 0 412.486 4.398 40 30 HIEBRN C=C(C)CN1c2cccnc2-n2cccc2[C@@]12CCN(C(=O)c1cccc(OC)c1)C2 ZINC000585106708 559029019 /nfs/dbraw/zinc/02/90/19/559029019.db2.gz GESBQALUPVINOR-VWLOTQADSA-N 0 0 414.509 4.018 40 30 HIEBRN COc1ccc(-c2nc(-c3noc4ccc(C(=O)NCCC#N)cc43)cs2)cc1 ZINC000096037887 559091656 /nfs/dbraw/zinc/09/16/56/559091656.db2.gz CGNMOIHVOGKDOJ-UHFFFAOYSA-N 0 0 404.451 4.270 40 30 HIEBRN C=CCc1ccccc1OCCOc1c(Cl)cc(C=Nc2nc[nH]n2)cc1OC ZINC000100325186 559134116 /nfs/dbraw/zinc/13/41/16/559134116.db2.gz SCNXFLFVMLBKLE-YDZHTSKRSA-N 0 0 412.877 4.404 40 30 HIEBRN C[C@H]1C[C@H](C)CN(c2nc3ccccc3nc2[C@H](C#N)C(=O)NCc2ccccc2)C1 ZINC000102680862 559151868 /nfs/dbraw/zinc/15/18/68/559151868.db2.gz KZKWECNOANXDFR-BJLQDIEVSA-N 0 0 413.525 4.036 40 30 HIEBRN COc1ccc(/C(=N/O)[C@H](c2ccc(OC)cc2)[C@H]2C(=O)Oc3ccccc32)cc1 ZINC000103011566 559154214 /nfs/dbraw/zinc/15/42/14/559154214.db2.gz FBWAFBVOCIGTGV-MXYLMPPISA-N 0 0 403.434 4.369 40 30 HIEBRN COc1ccc(/C=N\[C@@H](NC(=O)c2ccc(OC)cc2)c2ccc(OC)cc2)cc1 ZINC000104126007 559158313 /nfs/dbraw/zinc/15/83/13/559158313.db2.gz NYSMPTJQTBPEOE-NAZSJVEXSA-N 0 0 404.466 4.260 40 30 HIEBRN C=CCOc1cccc(NC(=O)c2cccc(S(=O)(=O)N(C)c3ccccc3)c2)c1 ZINC000224109092 559202207 /nfs/dbraw/zinc/20/22/07/559202207.db2.gz NEUZDHFAVOIGGE-UHFFFAOYSA-N 0 0 422.506 4.329 40 30 HIEBRN C=CCN(c1ccc(C(=O)NCc2ccccc2C)cc1)S(=O)(=O)c1ccccc1 ZINC000224371163 559229594 /nfs/dbraw/zinc/22/95/94/559229594.db2.gz NVAVVFDBIFDLMY-UHFFFAOYSA-N 0 0 420.534 4.306 40 30 HIEBRN C=CCN(c1ccc(C(F)(F)F)cc1)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1 ZINC000224785422 559257657 /nfs/dbraw/zinc/25/76/57/559257657.db2.gz KEXVTBRURGAWAD-UHFFFAOYSA-N 0 0 400.378 4.303 40 30 HIEBRN C=C1C(=O)O[C@@H]2CC(C)=C([C@H](C)CCCOC(C)=O)[C@H](OC(=O)C[C@@H](C)CC)[C@@H]12 ZINC000225452248 560043599 /nfs/dbraw/zinc/04/35/99/560043599.db2.gz VARCUXZWTHLZBR-OYGNADCSSA-N 0 0 406.519 4.132 40 30 biogenic,in-vitro HIEBRN CC1=C(C(=O)Nc2ccccn2)[C@H](c2ccc(N(C)C)cc2)C2=C(C[C@@H](C)CC2=O)N1 ZINC000004386942 560605627 /nfs/dbraw/zinc/60/56/27/560605627.db2.gz PCROMNAQUTYGCC-CMJOXMDJSA-N 0 0 416.525 4.000 40 30 HIEBRN CCOc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2C[C@H]2CCCO2)cc1 ZINC000005444581 560626313 /nfs/dbraw/zinc/62/63/13/560626313.db2.gz RLFXEELXLYYRCX-IFMALSPDSA-N 0 0 421.493 4.151 40 30 HIEBRN CCN1C(=O)/C(=C2/Sc3ccc(Cl)cc3N2C)S/C1=N/c1nnc(C)s1 ZINC000006078574 560628913 /nfs/dbraw/zinc/62/89/13/560628913.db2.gz XVWIDTXYFKWWQT-WRKNTWFWSA-N 0 0 423.976 4.494 40 30 HIEBRN COc1ccc(/N=C/c2ccc(CNS(=O)(=O)c3ccccc3)o2)cc1Cl ZINC000408771977 560639149 /nfs/dbraw/zinc/63/91/49/560639149.db2.gz KKXSMIZLAMSBFA-CIAFOILYSA-N 0 0 404.875 4.171 40 30 HIEBRN COC(=O)Cn1cc(/C=C2\SC(=Nc3ccc(C)cc3)NC2=O)c2ccccc21 ZINC000408779667 560640913 /nfs/dbraw/zinc/64/09/13/560640913.db2.gz HDIUZXXILYBBDD-ODLFYWEKSA-N 0 0 405.479 4.014 40 30 HIEBRN COc1ccc(Cl)cc1NC1NC(=O)/C(=C/c2ccc(OCC#N)cc2)S1 ZINC000408813460 560643998 /nfs/dbraw/zinc/64/39/98/560643998.db2.gz UIWBMJOKDBJGAQ-UHFFFAOYSA-N 0 0 400.867 4.014 40 30 HIEBRN CCC1N=NC(=S)N1N=Cc1c(C)n(Cc2ccc([N+](=O)[O-])cc2)c2ccccc12 ZINC000408849370 560647087 /nfs/dbraw/zinc/64/70/87/560647087.db2.gz WHZAXQZJNQCCIQ-WSDLNYQXSA-N 0 0 420.498 4.231 40 30 HIEBRN Brc1cc(/C=N/c2ccc(Br)cc2)oc1N1CCOCC1 ZINC000408856194 560647844 /nfs/dbraw/zinc/64/78/44/560647844.db2.gz JFVPVJDYXIXCMH-VCHYOVAHSA-N 0 0 414.097 4.392 40 30 HIEBRN C=CCN1C(=O)/C(=C/c2cc(C)n(-c3ccc(CCCC)cc3)c2C)C(=O)NC1=S ZINC000408903160 560652338 /nfs/dbraw/zinc/65/23/38/560652338.db2.gz QEFMEVVXCIIMAO-RCCKNPSSSA-N 0 0 421.566 4.249 40 30 HIEBRN COc1cc(Br)cc(/C=N/c2ccc(N3CCOCC3)cc2)c1OC ZINC000408931299 560655712 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HIEBRN C#CCOc1cc(Br)c(/C=C2/SC(=O)N(CC=C)C2=O)cc1OCC ZINC000409097269 560675995 /nfs/dbraw/zinc/67/59/95/560675995.db2.gz LZKKCWWTAFOWPT-MHWRWJLKSA-N 0 0 422.300 4.082 40 30 HIEBRN Cc1ccc(N=C2NC(=O)/C(=C/c3ccc(N4CCOCC4)c(F)c3)S2)c(C)c1 ZINC000409127923 560681249 /nfs/dbraw/zinc/68/12/49/560681249.db2.gz RXFRBNHWWOWXAE-MOSHPQCFSA-N 0 0 411.502 4.171 40 30 HIEBRN C=CCN1C(=O)N/C(=C/c2ccccc2OCc2ccc(Br)cc2)C1=O ZINC000409141110 560683477 /nfs/dbraw/zinc/68/34/77/560683477.db2.gz UESFKUKBPDVLOZ-SFQUDFHCSA-N 0 0 413.271 4.107 40 30 HIEBRN O=C(N=C1NC(=O)/C(=C/c2ccc(N3CCCC3)cc2)S1)c1ccc(Cl)cc1 ZINC000409145077 560684483 /nfs/dbraw/zinc/68/44/83/560684483.db2.gz PVIQLTMIZQUATK-AQTBWJFISA-N 0 0 411.914 4.341 40 30 HIEBRN CC(C)OC(=O)COc1ccc(/C=C2\SC(=Nc3ccc(F)cc3)NC2=O)cc1 ZINC000409188506 560688140 /nfs/dbraw/zinc/68/81/40/560688140.db2.gz ZTQKNOWYPDIODT-WQRHYEAKSA-N 0 0 414.458 4.048 40 30 HIEBRN CCN1C(=O)/C(=C/c2ccc(N3CCOCC3)cc2OC)SC1=Nc1ccccc1 ZINC000409237542 560699391 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C=CCN1C(=O)S/C(=C\c2cn(Cc3ccc(C(=O)OC)o3)c3ccccc23)C1=O ZINC000409394399 560719699 /nfs/dbraw/zinc/71/96/99/560719699.db2.gz ZYKKORBNOGMZOR-ODLFYWEKSA-N 0 0 422.462 4.292 40 30 HIEBRN C=CCn1c(COc2ccccc2)nnc1SCC(=O)Nc1ccc(C)cc1C ZINC000005538554 560737903 /nfs/dbraw/zinc/73/79/03/560737903.db2.gz WUJZSSWZPOBENQ-UHFFFAOYSA-N 0 0 408.527 4.391 40 30 HIEBRN C=CCOc1ccc(/C=C2\S/C(=N\c3cc(C)ccc3OC)NC2=O)cc1OC ZINC000006195984 560740172 /nfs/dbraw/zinc/74/01/72/560740172.db2.gz IVGHKAYBKNTQIW-MOSHPQCFSA-N 0 0 410.495 4.469 40 30 HIEBRN CCN1C(=O)C[C@H](C(=O)Nc2cccc(Cl)c2)S/C1=N\c1ccccc1OC ZINC000013424070 560811263 /nfs/dbraw/zinc/81/12/63/560811263.db2.gz GVTKWFAGOJMVJN-HLGQQVFSSA-N 0 0 417.918 4.329 40 30 HIEBRN C#CCOc1ccc([C@@H]2CC(=O)Nc3c2cnn3-c2ccc(Br)cc2)cc1 ZINC000014000833 560837186 /nfs/dbraw/zinc/83/71/86/560837186.db2.gz IJSKEADWTJGDGK-SFHVURJKSA-N 0 0 422.282 4.121 40 30 HIEBRN CCOC(=O)c1ccc(-n2c(C)cc(/C=N/NCc3ccccc3OC)c2C)cc1 ZINC000020762545 568458494 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HIEBRN C=CCOc1cccc(NC(=O)[C@H](C)N(c2ccc(C)c(Cl)c2)S(C)(=O)=O)c1 ZINC000220365617 568942276 /nfs/dbraw/zinc/94/22/76/568942276.db2.gz FZMBLNQMXQTBJK-HNNXBMFYSA-N 0 0 422.934 4.006 40 30 HIEBRN CCOC(=O)CN(C(=O)CSc1nc2c(C)cccc2cc1C#N)c1ccccc1 ZINC000004125521 568944659 /nfs/dbraw/zinc/94/46/59/568944659.db2.gz VWUPOULGZFAHBV-UHFFFAOYSA-N 0 0 419.506 4.103 40 30 HIEBRN C=CCN1c2ccccc2[C@]2(OCc3ccccc3N2C(=O)NC2CCCCC2)C1=O ZINC000010157837 568987992 /nfs/dbraw/zinc/98/79/92/568987992.db2.gz AFMOWXMDPHRFNX-VWLOTQADSA-N 0 0 417.509 4.451 40 30 HIEBRN C=CCc1cc(C[N@H+]2[C@@H]3CC[C@H]2CC(O)(c2ccccc2OC)C3)cc(OC)c1O ZINC000012345140 568994773 /nfs/dbraw/zinc/99/47/73/568994773.db2.gz XZXGIGKXBWXAJW-WPUZRXDDSA-N 0 0 409.526 4.153 40 30 HIEBRN C=CCNC(=O)[C@]1(Cc2ccccc2-c2cccc(C)c2)CCN(C(=O)C2CC2)C1 ZINC000019235447 569017797 /nfs/dbraw/zinc/01/77/97/569017797.db2.gz QLCVTPWBEOLJOT-SANMLTNESA-N 0 0 402.538 4.135 40 30 HIEBRN C=CCOc1ccc(C(=O)N2CCO[C@@H](c3cc4cc(F)ccc4cn3)C2)cc1OC ZINC000019550200 569018173 /nfs/dbraw/zinc/01/81/73/569018173.db2.gz CSPDGJOGJJSURP-HSZRJFAPSA-N 0 0 422.456 4.161 40 30 HIEBRN Cc1ccc2cc(C#N)c(NCCCNC(=S)NCc3ccccc3)nc2c1C ZINC000035291954 569025389 /nfs/dbraw/zinc/02/53/89/569025389.db2.gz JBOWJZKXUIPENN-UHFFFAOYSA-N 0 0 403.555 4.190 40 30 HIEBRN COc1ccc(C(=O)N2CCCN(c3nc4c(C)c(C)ccc4cc3C#N)CC2)cc1 ZINC000035291982 569025414 /nfs/dbraw/zinc/02/54/14/569025414.db2.gz MVDHTZGINHQEOE-UHFFFAOYSA-N 0 0 414.509 4.084 40 30 HIEBRN Cc1cc(C)cc(NC(=O)NCCCNc2nc3cc4c(cc3cc2C#N)OCO4)c1 ZINC000035310790 569030780 /nfs/dbraw/zinc/03/07/80/569030780.db2.gz RSPVAVSLXBZDHO-UHFFFAOYSA-N 0 0 417.469 4.076 40 30 HIEBRN Cc1nc2ccccc2n1C[C@H](O)Cn1c2ccc(C)cc2c2c1/C(=N/O)CCC2 ZINC000018208464 569282953 /nfs/dbraw/zinc/28/29/53/569282953.db2.gz JGLNEYZMCHAXFN-KFZWHRDQSA-N 0 0 402.498 4.184 40 30 HIEBRN CC/N=C1\S[C@H](Cc2ccc(OCc3ccccc3C#N)c(OC)c2)C(=O)N1CC ZINC000006348081 569331130 /nfs/dbraw/zinc/33/11/30/569331130.db2.gz LSAVVCOVUXDRFC-VXJVBQPQSA-N 0 0 423.538 4.028 40 30 HIEBRN C#CCOc1c(Cl)cc(C[C@@H]2SC(=O)N(Cc3ccccc3)C2=O)cc1OC ZINC000008110666 569339576 /nfs/dbraw/zinc/33/95/76/569339576.db2.gz YBWSQYVXEVDJBN-SFHVURJKSA-N 0 0 415.898 4.167 40 30 HIEBRN Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)Nc3ccc(CC#N)cc3)c2C)cc1 ZINC000010314481 569343438 /nfs/dbraw/zinc/34/34/38/569343438.db2.gz QPDMRGKEBSHKQX-UHFFFAOYSA-N 0 0 419.506 4.423 40 30 HIEBRN C=CCn1c(SCC(=O)c2ccccc2)nnc1[C@@H](C)NC(=O)c1cccc(C)c1 ZINC000033733390 569351220 /nfs/dbraw/zinc/35/12/20/569351220.db2.gz BTXZGJYOIJGIRO-QGZVFWFLSA-N 0 0 420.538 4.239 40 30 HIEBRN C=CCOc1cccc(NC(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2)c1 ZINC000052411132 569352264 /nfs/dbraw/zinc/35/22/64/569352264.db2.gz UABDZMFEFYGJLN-UHFFFAOYSA-N 0 0 408.479 4.305 40 30 HIEBRN CC(=O)C1=C(C)N(C)C(=S)N[C@H]1c1ccc(-c2cc([N+](=O)[O-])ccc2Cl)o1 ZINC000006763790 569362100 /nfs/dbraw/zinc/36/21/00/569362100.db2.gz JAPNLOKHOPLFKB-KRWDZBQOSA-N 0 0 405.863 4.232 40 30 HIEBRN CC1=NOC(=O)/C1=C/c1ccc(OCc2ccc([N+](=O)[O-])cc2)c(Br)c1 ZINC000103582060 569362684 /nfs/dbraw/zinc/36/26/84/569362684.db2.gz NYYIVTXISDJVOP-OVCLIPMQSA-N 0 0 417.215 4.252 40 30 HIEBRN N#Cc1ccc(N2C(=O)[C@H]3[C@H](C2=O)C2(Cl)c4ccccc4C3c3ccccc32)cc1 ZINC000408918132 569386456 /nfs/dbraw/zinc/38/64/56/569386456.db2.gz GMZBWJUCAUJRSS-YCIYHOANSA-N 0 0 410.860 4.305 40 30 HIEBRN C=CCN(c1cccc(C)c1C)S(=O)(=O)c1ccc(OC)c(Br)c1 ZINC000224880011 518815989 /nfs/dbraw/zinc/81/59/89/518815989.db2.gz NCOHEIUQFMPRLE-UHFFFAOYSA-N 0 0 410.333 4.456 40 30 HIEBRN C=CCN1C(=O)/C(=C/c2c[nH]c3cc(OC)ccc23)S/C1=N\c1nnc(C)s1 ZINC000054360812 518823584 /nfs/dbraw/zinc/82/35/84/518823584.db2.gz OEOOZEMUILGZBZ-ITWSTJDGSA-N 0 0 411.512 4.126 40 30 HIEBRN C=CCN1CCN(C(=O)C(CC)CC)C[C@H](Cc2cccc(-c3ccncc3)c2)C1=O ZINC000019500203 518858826 /nfs/dbraw/zinc/85/88/26/518858826.db2.gz BEGHUIUIUKKGCN-DEOSSOPVSA-N 0 0 419.569 4.200 40 30 HIEBRN C=CCNC(=O)[C@@]1(Cc2cccc(-c3ccncc3)c2)CCCN(C(=O)C(C)(C)C)C1 ZINC000019081172 518921271 /nfs/dbraw/zinc/92/12/71/518921271.db2.gz MOAKUZUWSFCJQB-AREMUKBSSA-N 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C/N=C1\S/C(=C\c2cc(C)n(-c3sc4c(c3C#N)CCCC4)c2C)C(=O)N1C ZINC000002296277 560730943 /nfs/dbraw/zinc/73/09/43/560730943.db2.gz PBOOAKJUAFXNJF-MBCVIIHWSA-N 0 0 410.568 4.438 40 30 HIEBRN C=CCn1c(COc2ccc(CC)cc2)nnc1SCC(=O)NC1CCCCC1 ZINC000006356330 560741275 /nfs/dbraw/zinc/74/12/75/560741275.db2.gz AFUOSQJQUBYVDO-UHFFFAOYSA-N 0 0 414.575 4.147 40 30 HIEBRN COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCOC(C)C)cc1 ZINC000008022238 560753089 /nfs/dbraw/zinc/75/30/89/560753089.db2.gz MKESSNJHNVPBQI-OAQYLSRUSA-N 0 0 409.482 4.089 40 30 HIEBRN COc1ccc(/C=C2/S/C(=N/c3cccc(Cl)c3C)NC2=O)cc1[N+](=O)[O-] ZINC000008277491 560753517 /nfs/dbraw/zinc/75/35/17/560753517.db2.gz PFVLQZUKSSMBPV-CXUHLZMHSA-N 0 0 403.847 4.457 40 30 HIEBRN CCN1C(=O)/C(=C\c2ccc(OCc3ccccc3C#N)c(OC)c2)SC1=S ZINC000113834858 560805228 /nfs/dbraw/zinc/80/52/28/560805228.db2.gz AKHQAKKRLXUGHP-YBFXNURJSA-N 0 0 410.520 4.367 40 30 HIEBRN Cc1ccc(S(=O)(=O)N(C)c2cccc(C(=O)Nc3ccc(CC#N)cc3)c2)cc1 ZINC000222544708 568517772 /nfs/dbraw/zinc/51/77/72/568517772.db2.gz ROOUFSSWZDNNLZ-UHFFFAOYSA-N 0 0 419.506 4.139 40 30 HIEBRN O=C1C(=NNc2ccc(Cl)cc2)c2cc(Br)ccc2N1C1CSC1 ZINC000223761543 568558406 /nfs/dbraw/zinc/55/84/06/568558406.db2.gz MXDHGDUOANOCOV-PGMHBOJBSA-N 0 0 422.735 4.381 40 30 HIEBRN Cc1ccc2cc(C#N)c(N3CCCN(C(=O)c4ccc(F)c(F)c4)CC3)nc2c1 ZINC000020151519 568590640 /nfs/dbraw/zinc/59/06/40/568590640.db2.gz IFNKTOZRBMRUDB-UHFFFAOYSA-N 0 0 406.436 4.046 40 30 HIEBRN C/C(=N\N1C(=O)CN(Cc2ccccc2)[C@@H]1c1cccs1)c1ccc([N+](=O)[O-])cc1 ZINC000059566483 568706683 /nfs/dbraw/zinc/70/66/83/568706683.db2.gz UBYLKWWKIBTRDJ-MWLMUJSGSA-N 0 0 420.494 4.424 40 30 HIEBRN COc1ccc(/C=N/N2C(=O)CN(Cc3ccccc3)[C@@H]2c2ccc(OC)cc2)cc1 ZINC000059435472 568706844 /nfs/dbraw/zinc/70/68/44/568706844.db2.gz SYBVTDDQYGAJBR-IPACTHBOSA-N 0 0 415.493 4.081 40 30 HIEBRN CCOc1ccc2nc(SCC(=O)c3cc(OC)ccc3OC)c(C#N)cc2c1 ZINC000000907392 568749485 /nfs/dbraw/zinc/74/94/85/568749485.db2.gz ZYOBNBKPLZATHD-UHFFFAOYSA-N 0 0 408.479 4.497 40 30 HIEBRN COc1ccc(/C=N/N2C(=O)/C(=C/c3ccco3)SC2=S)cc1Br ZINC000003122753 568857000 /nfs/dbraw/zinc/85/70/00/568857000.db2.gz LWJNIUCERDEUQG-DMJOVAHWSA-N 0 0 423.313 4.286 40 30 HIEBRN C[C@@H]([NH2+][C@H]1CCN(C(=O)OC(C)(C)C)C[C@@]1(O)C#Cc1ccccc1)c1ccccc1 ZINC000095951573 568936779 /nfs/dbraw/zinc/93/67/79/568936779.db2.gz JHXBYQJVECWVEW-SEIBCYHCSA-N 0 0 420.553 4.129 40 30 HIEBRN C=CCOc1ccc(NC(=O)[C@H](CC)N(c2cccc(Cl)c2)S(C)(=O)=O)cc1 ZINC000013712711 569000665 /nfs/dbraw/zinc/00/06/65/569000665.db2.gz VKFAIYIJLWRCSB-IBGZPJMESA-N 0 0 422.934 4.088 40 30 HIEBRN C=CCN1C(=O)C(=Cc2cn(Cc3ccccc3)c3ccccc23)C(=O)NC1=S ZINC000001249134 569006432 /nfs/dbraw/zinc/00/64/32/569006432.db2.gz BDPDSORVRLAYTE-CPNJWEJPSA-N 0 0 401.491 4.343 40 30 HIEBRN C=CCNC(=O)[C@]1(Cc2ccccc2-c2ccccc2F)CCN(C(=O)C2CCC2)C1 ZINC000019015912 569017698 /nfs/dbraw/zinc/01/76/98/569017698.db2.gz RETBSXFNZGMFGC-SANMLTNESA-N 0 0 420.528 4.356 40 30 HIEBRN C=CCNC(=O)[C@@]1(Cc2ccccc2-c2cccnc2)CCCN(C(=O)C2CCC2)C1 ZINC000019015715 569017787 /nfs/dbraw/zinc/01/77/87/569017787.db2.gz XNBAMGAUMXVFCL-AREMUKBSSA-N 0 0 417.553 4.002 40 30 HIEBRN C#CCOC(=O)c1cc(Br)c(OCc2cccc(F)c2)c(OCC)c1 ZINC000216831002 569025169 /nfs/dbraw/zinc/02/51/69/569025169.db2.gz DWFKEASNLQFQKX-UHFFFAOYSA-N 0 0 407.235 4.356 40 30 HIEBRN COc1ccccc1NC(=S)NCCNc1nc2c(C)c(C)ccc2cc1C#N ZINC000035291960 569025429 /nfs/dbraw/zinc/02/54/29/569025429.db2.gz LPDXIVSHRDMFLT-UHFFFAOYSA-N 0 0 405.527 4.130 40 30 HIEBRN O=C1NC2(CCCCC2)C(=O)N1/N=C/c1cn(-c2ccccc2)nc1-c1ccccc1 ZINC000006618433 569030722 /nfs/dbraw/zinc/03/07/22/569030722.db2.gz VBOROEJQTAMENE-PCLIKHOPSA-N 0 0 413.481 4.128 40 30 HIEBRN COc1ccc2nc(NCCCNC(=S)Nc3cccc(C)c3)c(C#N)cc2c1 ZINC000035312366 569030885 /nfs/dbraw/zinc/03/08/85/569030885.db2.gz VFKVLORBKQVBPW-UHFFFAOYSA-N 0 0 405.527 4.212 40 30 HIEBRN COc1cccc(NC(=S)NCCNc2nc3cc(C)c(C)cc3cc2C#N)c1 ZINC000035312924 569030897 /nfs/dbraw/zinc/03/08/97/569030897.db2.gz CDXUBLFEBFVQQQ-UHFFFAOYSA-N 0 0 405.527 4.130 40 30 HIEBRN Cc1cc2cc(C#N)c(SCC(=O)Nc3ccc4c(c3)OCCO4)nc2cc1C ZINC000035312978 569030990 /nfs/dbraw/zinc/03/09/90/569030990.db2.gz KEBUDQXRJPEMAR-UHFFFAOYSA-N 0 0 405.479 4.225 40 30 HIEBRN C=CCN1C(=O)[C@H](C(=O)Nc2ccccc2)[C@@H]2c3ccccc3O[C@]13CCCC[C@H]23 ZINC000004041863 569321431 /nfs/dbraw/zinc/32/14/31/569321431.db2.gz HCKWLIFVKPDIEV-NCAYHCJHSA-N 0 0 402.494 4.332 40 30 HIEBRN C=CCOc1ccc(NC(=O)CCCN(c2ccc(Cl)cc2)S(C)(=O)=O)cc1 ZINC000008049367 569339254 /nfs/dbraw/zinc/33/92/54/569339254.db2.gz GDBQGKJKYWSEFW-UHFFFAOYSA-N 0 0 422.934 4.090 40 30 HIEBRN CCOc1cc(/C=N/NCc2ccccc2Cl)cc(Cl)c1OCC(=O)OC ZINC000008811940 569341929 /nfs/dbraw/zinc/34/19/29/569341929.db2.gz SCFGQANAPADLMO-LSHDLFTRSA-N 0 0 411.285 4.068 40 30 HIEBRN CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1ccc(OC)c(OCC)c1 ZINC000005489137 569361699 /nfs/dbraw/zinc/36/16/99/569361699.db2.gz DPPBKVKCBATNMG-NRFANRHFSA-N 0 0 419.477 4.225 40 30 HIEBRN Cc1nnc(Sc2ccc(C=C3C(=O)c4ccccc4C3=O)cc2[N+](=O)[O-])s1 ZINC000006223808 569361908 /nfs/dbraw/zinc/36/19/08/569361908.db2.gz PPURCYQDNCMSEO-UHFFFAOYSA-N 0 0 409.448 4.369 40 30 HIEBRN CCCN1C(=O)N/C(=C/c2cc(C)n(-c3sc4c(c3C#N)CCCC4)c2C)C1=O ZINC000409229001 569386935 /nfs/dbraw/zinc/38/69/35/569386935.db2.gz IIFDWIRRWGUBKK-WOJGMQOQSA-N 0 0 408.527 4.209 40 30 HIEBRN CCCCOC(=O)CN1C(=O)S/C(=C/c2ccc(-c3ccccc3C#N)o2)C1=O ZINC000409208582 569386968 /nfs/dbraw/zinc/38/69/68/569386968.db2.gz CQSDQFQYKOKUMC-WOJGMQOQSA-N 0 0 410.451 4.198 40 30 HIEBRN Cc1cc(C)n(CC(=O)Nc2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)c(=O)c1C#N ZINC000409412254 569387218 /nfs/dbraw/zinc/38/72/18/569387218.db2.gz CHIGXIIDYGSFRC-HNNXBMFYSA-N 0 0 422.554 4.060 40 30 HIEBRN CC1=C(C(=O)OC(C)(C)C)C(c2ccc(C#N)cc2)C(C(=O)OC(C)(C)C)=C(C)N1 ZINC000019594062 569424141 /nfs/dbraw/zinc/42/41/41/569424141.db2.gz LARRWORXNXYWLY-UHFFFAOYSA-N 0 0 410.514 4.476 40 30 HIEBRN COc1cccc([C@H]2C3=C(C[C@@H](c4ccco4)CC3=O)NN2c2nc(C)cc(C)n2)c1 ZINC000227129574 853883410 /nfs/dbraw/zinc/88/34/10/853883410.db2.gz ONJWLDRQTFUKOV-HXOBKFHXSA-N 0 0 416.481 4.162 40 30 HIEBRN CC[C@H]1CN(C(=O)Nc2cccc(C(F)(F)F)c2)CC[C@H]1CC(=O)N(C)CCC#N ZINC000005414877 291263492 /nfs/dbraw/zinc/26/34/92/291263492.db2.gz GIPZTUONRNRTLM-HOTGVXAUSA-N 0 0 424.467 4.348 40 30 biogenic,in-vitro HIEBRN CCOC(=O)/C(=N\Nc1cc(Cl)ccc1Cl)N1CCN(c2ccccc2)CC1 ZINC000012524534 520396929 /nfs/dbraw/zinc/39/69/29/520396929.db2.gz SKNCCBOFKNIPRM-LYBHJNIJSA-N 0 0 421.328 4.104 40 30 HIEBRN CCN(CC)c1ccc(/C=N/NC(=S)N/N=C\c2ccc(N(CC)CC)cc2)cc1 ZINC000033731160 520881792 /nfs/dbraw/zinc/88/17/92/520881792.db2.gz VUDOPSLDLNMJFU-KGOJTIBSSA-N 0 0 424.618 4.211 40 30 HIEBRN CCN(CC)c1ccc([C@H]2C3C(=O)C[C@@H](c4ccco4)CC3=Nc3nc(C)nn32)cc1 ZINC000022608733 520923897 /nfs/dbraw/zinc/92/38/97/520923897.db2.gz DXTHQXRFWZGLBM-SBUREZEXSA-N 0 0 417.513 4.441 40 30 HIEBRN CCN(CC)c1ccc([C@H]2C3C(=O)C[C@H](c4ccco4)CC3=Nc3nc(C)nn32)cc1 ZINC000022608727 520924451 /nfs/dbraw/zinc/92/44/51/520924451.db2.gz DXTHQXRFWZGLBM-HXOBKFHXSA-N 0 0 417.513 4.441 40 30 HIEBRN COc1ccc(CN=Nc2nnc3c4cccnc4c4ccccc4c3n2)cc1OC ZINC000031760229 523461608 /nfs/dbraw/zinc/46/16/08/523461608.db2.gz KZLGCNRXVVXSOD-MXAYSNPKSA-N 0 0 410.437 4.189 40 30 HIEBRN COc1ccc([C@H](C#N)NCCCCCCN[C@H](C#N)c2ccc(OC)cc2)cc1 ZINC000031870885 525285023 /nfs/dbraw/zinc/28/50/23/525285023.db2.gz NDJLUMWEIGSKMI-PSWAGMNNSA-N 0 0 406.530 4.273 40 30 HIEBRN Cc1ccc(S(=O)(=O)N=C2Nc3ccc(Cl)cc3[C@@H](c3ccccc3)N2)cc1 ZINC000016309066 525482167 /nfs/dbraw/zinc/48/21/67/525482167.db2.gz QMADYPCIVBSICM-HXUWFJFHSA-N 0 0 411.914 4.498 40 30 HIEBRN CSc1ccc([C@@H]2c3c(N)nc(N4CCCCC4)nc3NC3=C2C(=O)CCC3)cc1 ZINC000020673749 526065496 /nfs/dbraw/zinc/06/54/96/526065496.db2.gz TZGFZURDNXPQRF-SFHVURJKSA-N 0 0 421.570 4.336 40 30 HIEBRN O=Cc1cccc(CN=Nc2nnc(N=NCc3cccc(C=O)c3)c3ccccc32)c1 ZINC000031670020 527152520 /nfs/dbraw/zinc/15/25/20/527152520.db2.gz IKVKQOJSTSLISE-KGRJIBJCSA-N 0 0 422.448 4.147 40 30 HIEBRN COc1cc(/C=N\OCC(=O)Nc2ccc(F)cc2)ccc1OCc1ccccc1 ZINC000034869890 557031254 /nfs/dbraw/zinc/03/12/54/557031254.db2.gz QCCVYAJZXXWNGM-QFEZKATASA-N 0 0 408.429 4.403 40 30 HIEBRN CCn1c(C)cc(/C=C2/S/C(=N\c3ccc(N4CCOCC4)cc3)N(C)C2=O)c1C ZINC000000981666 557130688 /nfs/dbraw/zinc/13/06/88/557130688.db2.gz LHTBWDPWZLLQFH-NVZLDUMVSA-N 0 0 424.570 4.195 40 30 HIEBRN CCc1ccc(NC2=C(OC)C(=O)C(Nc3ccc(CC)cc3)=C(OC)C2=O)cc1 ZINC000001680323 557280219 /nfs/dbraw/zinc/28/02/19/557280219.db2.gz NYBLXPULYGKGEQ-UHFFFAOYSA-N 0 0 406.482 4.203 40 30 HIEBRN COCCN1C(=O)/C(=C/c2cc(OC)c(OC)cc2C)SC1=Nc1ccccc1 ZINC000408548076 557370732 /nfs/dbraw/zinc/37/07/32/557370732.db2.gz CYHMTRQIOAVAQZ-HNNYNVTISA-N 0 0 412.511 4.263 40 30 HIEBRN C=CCN1C(=O)/C(=C/c2cccc(OCC(=O)Nc3ccccc3C)c2)SC1=S ZINC000408577836 557481174 /nfs/dbraw/zinc/48/11/74/557481174.db2.gz URFSGVPPSWZKPS-UYRXBGFRSA-N 0 0 424.547 4.400 40 30 HIEBRN COCCCN1C(=O)C(O)=C(C(=O)c2cccc(OC)c2)[C@H]1c1ccc(C(C)C)cc1 ZINC000006620534 557710656 /nfs/dbraw/zinc/71/06/56/557710656.db2.gz OKWBNRSIWOUTQO-JOCHJYFZSA-N 0 0 423.509 4.433 40 30 HIEBRN Cc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)C2(/C=N/O)c4ccccc4C3c3ccccc32)c(C)c1 ZINC000408729799 557785435 /nfs/dbraw/zinc/78/54/35/557785435.db2.gz DEGSORCMBXZBAL-HOMVWHAGSA-N 0 0 422.484 4.314 40 30 HIEBRN O=c1[nH]c(NN=Cc2ccc(OCc3ccc([N+](=O)[O-])cc3)cc2)nc2ccccc12 ZINC000408731132 557794966 /nfs/dbraw/zinc/79/49/66/557794966.db2.gz JCVMNEWKBQTLAQ-YDZHTSKRSA-N 0 0 415.409 4.269 40 30 HIEBRN COc1cc(/C=N/NC(=S)SC)ccc1OCc1nc2ccccc2nc1C ZINC000016265392 558782043 /nfs/dbraw/zinc/78/20/43/558782043.db2.gz WNSAANNLSIHZPM-SRZZPIQSSA-N 0 0 412.540 4.097 40 30 HIEBRN C=CCNC(=O)[C@]1(Cc2cccc(-c3cccs3)c2)CCN(C(=O)[C@@H]2C[C@H]2C)C1 ZINC000072390545 558808982 /nfs/dbraw/zinc/80/89/82/558808982.db2.gz UGDSIXANHVYUCF-PWAGRJGVSA-N 0 0 408.567 4.135 40 30 HIEBRN C=CCOc1cccc(NC(=O)CCCN(c2cccc(C)c2C)S(C)(=O)=O)c1 ZINC000222633933 558985918 /nfs/dbraw/zinc/98/59/18/558985918.db2.gz HPBUVXKFHNNQRY-UHFFFAOYSA-N 0 0 416.543 4.053 40 30 HIEBRN C=C(C)CN1c2cccnc2-n2cccc2[C@]12CCN(C(=O)c1ccc(C)c(O)c1)C2 ZINC000585107413 559027817 /nfs/dbraw/zinc/02/78/17/559027817.db2.gz VDFGFLDYOHETOV-RUZDIDTESA-N 0 0 414.509 4.024 40 30 HIEBRN CC(Nc1ccccc1)=C1C(=O)C(=O)N(c2ccc(O)cc2)[C@@H]1c1cccc(O)c1 ZINC000100252137 559133419 /nfs/dbraw/zinc/13/34/19/559133419.db2.gz BANKBFZWKKKCEL-ONQWYEKWSA-N 0 0 400.434 4.141 40 30 HIEBRN O=c1oc2ccccc2c([O-])c1[C@H](C/C(CC[NH+]1CCCC1)=N\O)c1ccccc1 ZINC000104295916 559159931 /nfs/dbraw/zinc/15/99/31/559159931.db2.gz WGWBUASVGLDXKO-SWYXWEQBSA-N 0 0 406.482 4.337 40 30 HIEBRN CN/N=C(\CC[NH+]1CCCC1)C[C@H](c1ccccc1)c1c([O-])c2ccccc2oc1=O ZINC000104296107 559159942 /nfs/dbraw/zinc/15/99/42/559159942.db2.gz AYJVPGABEZOFAX-LVBKAMOWSA-N 0 0 419.525 4.082 40 30 HIEBRN Cc1ccc(NC(=O)/C(Cc2cc(=O)oc3cc(O)ccc23)=N/NC(C)(C)C)cc1C ZINC000104297685 559160076 /nfs/dbraw/zinc/16/00/76/559160076.db2.gz JALQXZMZIVLIJV-LHLOQNFPSA-N 0 0 421.497 4.041 40 30 HIEBRN CCc1ccc2nc(SCC(=O)Nc3cc(OC)ccc3OC)c(C#N)cc2c1 ZINC000004848929 559169708 /nfs/dbraw/zinc/16/97/08/559169708.db2.gz IEFDFEDZXWILRD-UHFFFAOYSA-N 0 0 407.495 4.417 40 30 HIEBRN CCOC(=O)c1cccc(NC(=O)CSc2nc3c(C)cccc3cc2C#N)c1 ZINC000004849037 559169784 /nfs/dbraw/zinc/16/97/84/559169784.db2.gz WNUCDOXCTIODMI-UHFFFAOYSA-N 0 0 405.479 4.322 40 30 HIEBRN C=CCN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1 ZINC000224772617 559256848 /nfs/dbraw/zinc/25/68/48/559256848.db2.gz FSOAOEVJZSNECK-UHFFFAOYSA-N 0 0 400.378 4.303 40 30 HIEBRN C=CCN(c1ccc(OC2CCCC2)cc1)S(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000224763398 559256984 /nfs/dbraw/zinc/25/69/84/559256984.db2.gz NPERGNKNQLAASF-UHFFFAOYSA-N 0 0 402.472 4.298 40 30 HIEBRN C=CCN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1cc(Cl)ccc1Cl ZINC000224938369 559263675 /nfs/dbraw/zinc/26/36/75/559263675.db2.gz HCGZJMPYYYRFSS-UHFFFAOYSA-N 0 0 400.283 4.146 40 30 HIEBRN C=CCN(c1ccc(OC)c(OC)c1)S(=O)(=O)c1cc(Cl)ccc1Cl ZINC000224932219 559264468 /nfs/dbraw/zinc/26/44/68/559264468.db2.gz BYUTYVBRBRSKBW-UHFFFAOYSA-N 0 0 402.299 4.392 40 30 HIEBRN C=CCn1c(SCC(=O)Nc2ccc(OCC)cc2)nc2sc(C)cc2c1=O ZINC000000784838 559279301 /nfs/dbraw/zinc/27/93/01/559279301.db2.gz CLNIFGDJNLKQFO-UHFFFAOYSA-N 0 0 415.540 4.082 40 30 HIEBRN CCCC(=O)[C@H]1C(=O)C=C(c2ccc(NS(C)(=O)=O)cc2)C[C@@H]1c1cccs1 ZINC000000812544 559281083 /nfs/dbraw/zinc/28/10/83/559281083.db2.gz SDBVXRYSOMHOFK-UTKZUKDTSA-N 0 0 417.552 4.245 40 30 HIEBRN Cc1ccc(C)c2nc(SCC(=O)Nc3ccc4c(c3)OCCO4)c(C#N)cc12 ZINC000001354271 560577074 /nfs/dbraw/zinc/57/70/74/560577074.db2.gz KKOLYFOJPLOKPK-UHFFFAOYSA-N 0 0 405.479 4.225 40 30 HIEBRN Cc1cccc(NC(=O)C2=C(C)NC3=C(C(=O)C[C@@H](C)C3)[C@H]2c2ccc(F)cc2)n1 ZINC000004802963 560608940 /nfs/dbraw/zinc/60/89/40/560608940.db2.gz CQJJNDWWVWJGAC-XMHCIUCPSA-N 0 0 405.473 4.382 40 30 HIEBRN COc1cc([C@H]2CC(=O)N(c3ccccc3)C3=C2C(=O)CCC3)cc(OC)c1OC ZINC000004944887 560616836 /nfs/dbraw/zinc/61/68/36/560616836.db2.gz ZEWPLKQUSSIVMM-QGZVFWFLSA-N 0 0 407.466 4.240 40 30 HIEBRN O=[N+]([O-])c1cccc(S(=O)(=O)N/N=C/c2c3ccccc3cc3ccccc32)c1 ZINC000004926899 560618722 /nfs/dbraw/zinc/61/87/22/560618722.db2.gz WCBRXRNOHLQRPE-HYARGMPZSA-N 0 0 405.435 4.214 40 30 HIEBRN Cc1cc(C)c2nc3c(cc2c1)CN(CCN1CCOCC1)/C(=N\CC(C)C)S3 ZINC000004926861 560618736 /nfs/dbraw/zinc/61/87/36/560618736.db2.gz JIQVBOLTFBGDFY-WCWDXBQESA-N 0 0 412.603 4.104 40 30 HIEBRN Cc1cccc2cc(C#N)c(NCCNC(=O)c3ccc(Br)cc3)nc12 ZINC000004964455 560620902 /nfs/dbraw/zinc/62/09/02/560620902.db2.gz OKKMUVUQTIWYFX-UHFFFAOYSA-N 0 0 409.287 4.019 40 30 HIEBRN CCc1ccc(N=C2NC(=O)/C(=C/c3cn(CC(=O)OC)c4ccccc34)S2)cc1 ZINC000408763008 560628773 /nfs/dbraw/zinc/62/87/73/560628773.db2.gz GUQPIOVQWVJSFK-NDENLUEZSA-N 0 0 419.506 4.268 40 30 HIEBRN COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1ccc(Br)s1 ZINC000408796787 560642072 /nfs/dbraw/zinc/64/20/72/560642072.db2.gz PXDLLNSZFBDEQU-HNNXBMFYSA-N 0 0 416.296 4.252 40 30 HIEBRN O=C(COc1ccc(/C=N\c2ccc(Cl)c(Cl)c2)cc1)NC[C@H]1CCCO1 ZINC000408817091 560644504 /nfs/dbraw/zinc/64/45/04/560644504.db2.gz SWLIXUOHWHTHBT-OYPWENPISA-N 0 0 407.297 4.418 40 30 HIEBRN C=CCN1C(=O)/C(=C/c2cc(C)n(-c3cccc(C(=O)OC)c3)c2C)SC1=S ZINC000408820758 560645489 /nfs/dbraw/zinc/64/54/89/560645489.db2.gz ZSXKLRDMCACMGQ-PDGQHHTCSA-N 0 0 412.536 4.268 40 30 HIEBRN CCOc1cc(CN=Nc2ccc([N+](=O)[O-])cn2)cc(Br)c1OC(C)C ZINC000408909374 560652952 /nfs/dbraw/zinc/65/29/52/560652952.db2.gz GUISPEBVEALCPN-UKWGHVSLSA-N 0 0 423.267 4.384 40 30 HIEBRN C#CCOc1c(Br)cc(C=NNc2ccc([N+](=O)[O-])cc2)cc1OCC ZINC000408914533 560653908 /nfs/dbraw/zinc/65/39/08/560653908.db2.gz YIUGFVLHSCAYMM-NDENLUEZSA-N 0 0 418.247 4.214 40 30 HIEBRN CN1C(=O)/C(=C/c2ccc(Cl)s2)S/C1=N/c1ccc(N2CCOCC2)cc1 ZINC000408930310 560655514 /nfs/dbraw/zinc/65/55/14/560655514.db2.gz VEJKULPQXGZTGQ-ROLOMRMFSA-N 0 0 419.959 4.472 40 30 HIEBRN O=C(COc1ccc(/C=N/c2ccc(N3CCOCC3)cc2)cc1)Nc1ccccc1 ZINC000408931109 560655695 /nfs/dbraw/zinc/65/56/95/560655695.db2.gz HIBPTMCQQYKGQY-NLRVBDNBSA-N 0 0 415.493 4.291 40 30 HIEBRN C=CCc1cc(/C=C2/SC(=Nc3ccc(OCC)cc3)NC2=O)cc(OC)c1O ZINC000408955730 560657194 /nfs/dbraw/zinc/65/71/94/560657194.db2.gz YUOIVWXOSSFKII-CPNJWEJPSA-N 0 0 410.495 4.420 40 30 HIEBRN Cc1ccc(N=C2NC(=O)/C(=C\c3ccc(I)cc3)S2)cc1 ZINC000408966872 560659336 /nfs/dbraw/zinc/65/93/36/560659336.db2.gz QZDJHFCLTBXARJ-XNTDXEJSSA-N 0 0 420.275 4.491 40 30 HIEBRN Cc1cccc(NC(=O)COc2ccc(C=NNc3ccc([N+](=O)[O-])cc3)cc2)c1 ZINC000409006785 560664638 /nfs/dbraw/zinc/66/46/38/560664638.db2.gz KZDQNPKIKMXADT-OEAKJJBVSA-N 0 0 404.426 4.367 40 30 HIEBRN COCCCN1C2=C(C(=O)CCC2)C(c2cc(Cl)ccc2O)C2=C1CCCC2=O ZINC000409033351 560668477 /nfs/dbraw/zinc/66/84/77/560668477.db2.gz FCWLJVLJCNJTQD-UHFFFAOYSA-N 0 0 415.917 4.496 40 30 HIEBRN C#CCOc1c(Cl)cc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)cc1OC ZINC000409029723 560668504 /nfs/dbraw/zinc/66/85/04/560668504.db2.gz ARYXKLHCDLRSIJ-FINSYCMTSA-N 0 0 406.685 4.075 40 30 HIEBRN Cc1cc(N2CCOCC2)ccc1/C=N\c1ccc(I)cc1 ZINC000409069149 560672661 /nfs/dbraw/zinc/67/26/61/560672661.db2.gz WKKDTFSCZRFGJM-MOSHPQCFSA-N 0 0 406.267 4.187 40 30 HIEBRN CCOc1cc2c(cc1/C=C1/SC(=Nc3cccc(Cl)c3)NC1=O)OCO2 ZINC000409105424 560678395 /nfs/dbraw/zinc/67/83/95/560678395.db2.gz JGCSAOLSVNVUMS-REZTVBANSA-N 0 0 402.859 4.359 40 30 HIEBRN C#CCOc1c(I)cc(CNc2cccc(C)c2)cc1OC ZINC000409122213 560679800 /nfs/dbraw/zinc/67/98/00/560679800.db2.gz YXNALRNONYADLM-UHFFFAOYSA-N 0 0 407.251 4.232 40 30 HIEBRN C=CCN1C(=O)N/C(=C/c2cc(Br)c(O[C@@H](C)CC)c(OCC)c2)C1=O ZINC000409140182 560683323 /nfs/dbraw/zinc/68/33/23/560683323.db2.gz FSXUFTMTTOVUNA-XBUHWIKASA-N 0 0 423.307 4.104 40 30 HIEBRN CCOc1ccc(/N=C2/S[C@@H](Cc3ccc(OC)cc3OC)C(=O)N2CC)cc1 ZINC000409145905 560684617 /nfs/dbraw/zinc/68/46/17/560684617.db2.gz QNGKMOALNVBQDJ-UTTYWZDOSA-N 0 0 414.527 4.297 40 30 HIEBRN C=CCOc1ccc(/C=C2/SC(=O)N(CC(=O)O[C@H](C)CC)C2=O)cc1OCC ZINC000409209188 560692193 /nfs/dbraw/zinc/69/21/93/560692193.db2.gz HPIPQZWJMGNWLC-CRRKTRLDSA-N 0 0 419.499 4.028 40 30 HIEBRN Cc1cc(/C=N/c2ccc(N3CCOCC3)cc2)c(C)n1NC(=O)c1ccccc1 ZINC000409201338 560692940 /nfs/dbraw/zinc/69/29/40/560692940.db2.gz LPMLULJARXSPHT-KOEQRZSOSA-N 0 0 402.498 4.076 40 30 HIEBRN C#CCOc1c(Cl)cc(/C=C2/NC(=O)N(Cc3cccc(C)c3)C2=O)cc1Cl ZINC000409238512 560699508 /nfs/dbraw/zinc/69/95/08/560699508.db2.gz AOEVDEJUKBZIMT-WOJGMQOQSA-N 0 0 415.276 4.407 40 30 HIEBRN CCOc1cc(/C=N\O)cc(Br)c1OCC(=O)Nc1cccc(C)c1C ZINC000409264624 560703847 /nfs/dbraw/zinc/70/38/47/560703847.db2.gz QKJLXLMXXQILJA-FBHDLOMBSA-N 0 0 421.291 4.290 40 30 HIEBRN CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(C)n(CC)c1C ZINC000409283073 560706435 /nfs/dbraw/zinc/70/64/35/560706435.db2.gz QBHYTKGRVLQTCW-UHFFFAOYSA-N 0 0 401.308 4.042 40 30 HIEBRN COc1cc(N(C)C)ccc1C=Nn1c(=O)c2ccccc2nc1C1CCCCC1 ZINC000409284614 560706695 /nfs/dbraw/zinc/70/66/95/560706695.db2.gz LXKSOUQUJMEJSP-UHFFFAOYSA-N 0 0 404.514 4.401 40 30 HIEBRN COCCn1c(C)cc(C=Nn2c(=O)c3ccccc3nc2C2CCCCC2)c1C ZINC000409291264 560706805 /nfs/dbraw/zinc/70/68/05/560706805.db2.gz AENKZDYIFCEXPJ-UHFFFAOYSA-N 0 0 406.530 4.391 40 30 HIEBRN CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1c(C)n(C)c2ccccc12 ZINC000409297369 560707842 /nfs/dbraw/zinc/70/78/42/560707842.db2.gz KJSMUMZLIHMBFY-UHFFFAOYSA-N 0 0 423.314 4.404 40 30 HIEBRN CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccn1-c1ccccc1 ZINC000409304294 560708130 /nfs/dbraw/zinc/70/81/30/560708130.db2.gz KWBARBSZJGKOIN-UHFFFAOYSA-N 0 0 421.298 4.394 40 30 HIEBRN CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OC)c1 ZINC000409312072 560708825 /nfs/dbraw/zinc/70/88/25/560708825.db2.gz JTGJUPWCDWWMCV-UHFFFAOYSA-N 0 0 400.276 4.002 40 30 HIEBRN CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccn1CC ZINC000409321766 560709265 /nfs/dbraw/zinc/70/92/65/560709265.db2.gz HJMJPPGCHQURSZ-UHFFFAOYSA-N 0 0 401.308 4.205 40 30 HIEBRN O=C1CSC(=S)N1/N=C\c1ccc(OCc2ccccc2)c(Br)c1 ZINC000409341957 560711471 /nfs/dbraw/zinc/71/14/71/560711471.db2.gz AUKMHCOEEJBGKK-OCKHKDLRSA-N 0 0 421.341 4.222 40 30 HIEBRN C=CCN1C(=O)/C(=C/c2cccc(Oc3nc(Cl)ncc3F)c2)SC1=S ZINC000409337994 560712456 /nfs/dbraw/zinc/71/24/56/560712456.db2.gz AYOGIEHJQBQHLS-JYRVWZFOSA-N 0 0 407.879 4.449 40 30 HIEBRN COc1cc(C=Nn2c(=O)c3ccccc3nc2-c2ccccc2)cc(Cl)c1O ZINC000409406739 560722284 /nfs/dbraw/zinc/72/22/84/560722284.db2.gz YMAJSVSZCBFTOF-UHFFFAOYSA-N 0 0 405.841 4.313 40 30 HIEBRN O=CC12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3cccc(Cl)c3)C(=O)[C@@H]12 ZINC000003190555 560733423 /nfs/dbraw/zinc/73/34/23/560733423.db2.gz KSCZUVNEYGVYBC-ZKKFKWFVSA-N 0 0 413.860 4.090 40 30 HIEBRN COc1cc(/C=C2\C=C(c3ccc(Br)cc3)OC2=O)ccc1OCC#N ZINC000005743977 560738489 /nfs/dbraw/zinc/73/84/89/560738489.db2.gz OKCKATUPDIYQLT-XNTDXEJSSA-N 0 0 412.239 4.341 40 30 HIEBRN C=CCn1c(COc2c(C)cccc2C)nnc1SCC(=O)NC1CCCCC1 ZINC000006479249 560742463 /nfs/dbraw/zinc/74/24/63/560742463.db2.gz RHXQZWOBGYOXPA-UHFFFAOYSA-N 0 0 414.575 4.201 40 30 HIEBRN CCCCCCCOC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1C[C@@H](C)O[C@H](C)C1 ZINC000097954029 560756748 /nfs/dbraw/zinc/75/67/48/560756748.db2.gz WVSDPBMRQIYJFH-QRVBRYPASA-N 0 0 424.545 4.364 40 30 HIEBRN C=CCn1c(Cc2ccc(OC)cc2)nnc1SCC(=O)Nc1c(C)cccc1C ZINC000014091829 560837987 /nfs/dbraw/zinc/83/79/87/560837987.db2.gz WCMSOYUZBHABQR-UHFFFAOYSA-N 0 0 422.554 4.411 40 30 HIEBRN Cc1nc2n(n1)[C@@H](c1ccc(OCc3ccccc3)cc1)C1C(=O)C[C@H](C)CC1=N2 ZINC000014608140 560847319 /nfs/dbraw/zinc/84/73/19/560847319.db2.gz YNDWEJAJKNZPCF-CMJOXMDJSA-N 0 0 400.482 4.434 40 30 HIEBRN CCOc1cc(/C=C2\S/C(=N\c3ccccc3)NC2=O)cc(Br)c1O ZINC000020175520 560881801 /nfs/dbraw/zinc/88/18/01/560881801.db2.gz IJTURGYXTPTOKE-GDNBJRDFSA-N 0 0 419.300 4.445 40 30 HIEBRN O=c1[nH]c2ccccc2c2c1[C@@H](c1ccccc1)NC(=Nc1nc3ccccc3o1)N2 ZINC000022418719 568486371 /nfs/dbraw/zinc/48/63/71/568486371.db2.gz YTAVILPDBNGVIJ-HXUWFJFHSA-N 0 0 407.433 4.462 40 30 HIEBRN C#CCOc1c(Cl)cc(/C=C2/S/C(=N\c3ccc(F)cc3)NC2=O)cc1OC ZINC000059105918 568700350 /nfs/dbraw/zinc/70/03/50/568700350.db2.gz CRQXOZRWWOVKKD-GZTJUZNOSA-N 0 0 416.861 4.391 40 30 HIEBRN Cc1ccc(C)c(N2C(=O)[C@H]3[C@H](C2=O)C2(C=O)c4ccccc4C3c3ccccc32)c1 ZINC000059484499 568707792 /nfs/dbraw/zinc/70/77/92/568707792.db2.gz 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C=CCn1c2ccccc2c2nnc(SCC(=O)N3CCCc4ccccc43)nc21 ZINC000006295894 568936555 /nfs/dbraw/zinc/93/65/55/568936555.db2.gz NTBBGTOOBAZXLI-UHFFFAOYSA-N 0 0 415.522 4.237 40 30 HIEBRN C=CCN1c2ccccc2[C@@]2(OCc3ccccc3N2C(=O)NC2CCCCC2)C1=O ZINC000010157836 568988057 /nfs/dbraw/zinc/98/80/57/568988057.db2.gz AFMOWXMDPHRFNX-RUZDIDTESA-N 0 0 417.509 4.451 40 30 HIEBRN C=CCn1c2ccccc2nc1N1CCC(C(=O)NC[C@@H](C)c2ccccc2)CC1 ZINC000012116504 568993829 /nfs/dbraw/zinc/99/38/29/568993829.db2.gz NFABNHMXVSNWGX-LJQANCHMSA-N 0 0 402.542 4.359 40 30 HIEBRN C=CCN1CCN(C(=O)CC(C)(C)C)C[C@H](Cc2cccc(-c3ccncc3)c2)C1=O ZINC000019082661 569017563 /nfs/dbraw/zinc/01/75/63/569017563.db2.gz PNCQECNFEIRVPS-QHCPKHFHSA-N 0 0 419.569 4.200 40 30 HIEBRN Cc1ccc2cc(C#N)c(N3CCCN(C(=O)NCc4ccccc4)CC3)nc2c1C ZINC000035291404 569025379 /nfs/dbraw/zinc/02/53/79/569025379.db2.gz YZSBDPMGNWRYGW-UHFFFAOYSA-N 0 0 413.525 4.145 40 30 HIEBRN CCOc1ccc2nc(NCCNC(=S)Nc3cccc(C)c3)c(C#N)cc2c1 ZINC000035311781 569030784 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C=CCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1cc(C)ccc1OC ZINC000006473106 569332746 /nfs/dbraw/zinc/33/27/46/569332746.db2.gz RWLPQBFUSOWXOG-UHFFFAOYSA-N 0 0 408.527 4.103 40 30 HIEBRN N#Cc1ccccc1COc1c(Br)cc(/C=N/O)cc1Br ZINC000033653910 569362333 /nfs/dbraw/zinc/36/23/33/569362333.db2.gz LQYVUXJSLGPTNV-UFWORHAWSA-N 0 0 410.065 4.470 40 30 HIEBRN CCNC(=S)N/N=C/c1cc(Cl)c(OCc2cccc(F)c2)c(OCC)c1 ZINC000107636386 569362844 /nfs/dbraw/zinc/36/28/44/569362844.db2.gz CRVRSIXBPYBNOU-FOKLQQMPSA-N 0 0 409.914 4.275 40 30 HIEBRN COc1ccc(/C=C2\S/C(=N\c3ccccc3OC)NC2=O)cc1Br ZINC000108990248 569362990 /nfs/dbraw/zinc/36/29/90/569362990.db2.gz BOZRAVLGXAMGHV-YBEGLDIGSA-N 0 0 419.300 4.358 40 30 HIEBRN N#Cc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3cccc4ccccc43)C2=O)cc1 ZINC000409354952 569386992 /nfs/dbraw/zinc/38/69/92/569386992.db2.gz AVXIZBGZCLLFHK-UDWIEESQSA-N 0 0 413.458 4.386 40 30 HIEBRN CCOC[C@]1(C#N)[C@@H](c2ccc(Cl)cc2)[C@H]1S(=O)(=O)c1ccc(Cl)cc1 ZINC000252517047 569388031 /nfs/dbraw/zinc/38/80/31/569388031.db2.gz ZCYJWCYGXRGRLL-IPMKNSEASA-N 0 0 410.322 4.480 40 30 HIEBRN CCOc1ccc2nc(NCCCNC(=O)c3ccc(Cl)cc3)c(C#N)cc2c1 ZINC000019519949 569422139 /nfs/dbraw/zinc/42/21/39/569422139.db2.gz BSRNHCKDHTUDJS-UHFFFAOYSA-N 0 0 408.889 4.391 40 30 HIEBRN CCCCn1cc(CN2CCC[C@@H]2c2cccc(Nc3ncc(C#N)s3)n2)c(C)n1 ZINC000585294584 571307329 /nfs/dbraw/zinc/30/73/29/571307329.db2.gz SDTUNDQYPAEWQH-HXUWFJFHSA-N 0 0 421.574 4.796 40 30 HIEBRN N#Cc1ccc(C(=O)N2C[C@H]3C[C@@H](C2)Cn2c(=O)c(C4CCCCC4)ccc23)cc1 ZINC000008297497 291269127 /nfs/dbraw/zinc/26/91/27/291269127.db2.gz IQJXOCFIDDLWKM-GHTZIAJQSA-N 0 0 401.510 4.027 40 30 biogenic,in-vitro HIEBRN N#Cc1cccc(NC(=O)N2C[C@H]3C[C@@H](C2)Cn2c(=O)c(-c4cccs4)ccc23)c1 ZINC000004237160 291269144 /nfs/dbraw/zinc/26/91/44/291269144.db2.gz NGODYGMQKQLMFA-DLBZAZTESA-N 0 0 416.506 4.100 40 30 biogenic,in-vitro HIEBRN N#Cc1ccc(C=C2C(=O)N(c3ccccc3)C(=S)N(c3ccccc3)C2=O)cc1 ZINC000003139215 132262863 /nfs/dbraw/zinc/26/28/63/132262863.db2.gz PDPZUTHOPIQNAK-UHFFFAOYSA-N 0 0 409.470 4.307 40 30 HIEBRN C=CCN(c1ccc(Br)cc1)S(=O)(=O)c1cc([N+](=O)[O-])ccc1C ZINC000225073524 518805452 /nfs/dbraw/zinc/80/54/52/518805452.db2.gz KEFOFRYKHHZYPL-UHFFFAOYSA-N 0 0 411.277 4.047 40 30 HIEBRN C=CCN(c1ccc2c(c1)OCO2)S(=O)(=O)c1ccc(OC)c(Cl)c1Cl ZINC000224621858 518814458 /nfs/dbraw/zinc/81/44/58/518814458.db2.gz GZEDEZYQNZTCQN-UHFFFAOYSA-N 0 0 416.282 4.112 40 30 HIEBRN C=CCOC(=O)C1C(C)=Nc2nc3ccccc3n2[C@@H]1c1cc(OC)ccc1OC ZINC000020633253 518974230 /nfs/dbraw/zinc/97/42/30/518974230.db2.gz UYYWSBOFMJOSBR-OAQYLSRUSA-N 0 0 405.454 4.072 40 30 HIEBRN C=CCO[C@@H]1CCN2C(=O)c3cc(-c4cccc(C(F)(F)F)c4)ccc3NC(=O)[C@H]12 ZINC000008297129 518997902 /nfs/dbraw/zinc/99/79/02/518997902.db2.gz PUZKHRHFMCPNLU-MOPGFXCFSA-N 0 0 416.399 4.110 40 30 biogenic,in-vitro HIEBRN COC(=O)C1=C(C)NC(=Cc2cc(C)n(-c3cc(Cl)cc(Cl)c3)c2C)C1=O ZINC000019597466 522870997 /nfs/dbraw/zinc/87/09/97/522870997.db2.gz ONQGAEFVDHYCBZ-FMQZQXMHSA-N 0 0 405.281 4.361 40 30 HIEBRN CCn1cc(/C=C2\Oc3c(ccc(OCC(=O)OC)c3C)C2=O)c2cc(OC)ccc21 ZINC000028182605 523307978 /nfs/dbraw/zinc/30/79/78/523307978.db2.gz DWZGICNXPVFJOS-FBHDLOMBSA-N 0 0 421.449 4.146 40 30 HIEBRN COc1ccc(Br)cc1/C=N\N1CCN(Cc2ccc(C)cc2C)CC1 ZINC000028351279 523491389 /nfs/dbraw/zinc/49/13/89/523491389.db2.gz MTVLUKMEJBUQCQ-UCQKPKSFSA-N 0 0 416.363 4.226 40 30 HIEBRN Oc1ccc(Br)cc1/C=N/NC(=S)Nc1cccc2cccnc21 ZINC000001868730 557293337 /nfs/dbraw/zinc/29/33/37/557293337.db2.gz FPWHWNMLOLWGAI-KEBDBYFISA-N 0 0 401.289 4.023 40 30 HIEBRN C=CCOc1ccc(NC(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2)cc1 ZINC000408616280 557542351 /nfs/dbraw/zinc/54/23/51/557542351.db2.gz FUCGBBKBQQZYFO-UHFFFAOYSA-N 0 0 408.479 4.305 40 30 HIEBRN CCOc1cc(C=NNc2nc3ccccc3n2CC)cc(Br)c1O ZINC000408692543 557709138 /nfs/dbraw/zinc/70/91/38/557709138.db2.gz OXOKNBKKPVCKFO-RGVLZGJSSA-N 0 0 403.280 4.369 40 30 HIEBRN CC1=NN(c2ccccc2)C(=O)C1=CNc1cccc(I)c1 ZINC000408740445 557806370 /nfs/dbraw/zinc/80/63/70/557806370.db2.gz KSMGACJKQOXEQC-ZVCOJXFSSA-N 0 0 403.223 4.032 40 30 HIEBRN O=C1C[C@@H](c2ccco2)CC2=Nc3nc(C(F)(F)F)nn3[C@@H](c3ccc(F)cc3)C12 ZINC000019960048 558315309 /nfs/dbraw/zinc/31/53/09/558315309.db2.gz BCORQVMMTVMBEE-GTNSWQLSSA-N 0 0 418.350 4.445 40 30 HIEBRN CCN(CC)c1ccc([C@@H]2C3C(=O)C[C@@H](C)CC3=Nc3nc(C(F)(F)F)nn32)cc1 ZINC000022608162 558501107 /nfs/dbraw/zinc/50/11/07/558501107.db2.gz WFZMNBKPPODYMI-KPZWWZAWSA-N 0 0 419.451 4.411 40 30 HIEBRN CC(=O)Oc1ccc([C@H]2Nc3c(c(C)nn3C(C)=O)C3=C2C(=O)CC(C)(C)C3)cc1 ZINC000016266219 558782236 /nfs/dbraw/zinc/78/22/36/558782236.db2.gz LEBWHEZFBRMFPG-OAQYLSRUSA-N 0 0 407.470 4.086 40 30 HIEBRN COc1ccc(/C=N/[C@@H](NC(=O)c2ccc(OC)cc2)c2ccc(OC)cc2)cc1 ZINC000017860194 558828389 /nfs/dbraw/zinc/82/83/89/558828389.db2.gz NYSMPTJQTBPEOE-AJPHYDNBSA-N 0 0 404.466 4.260 40 30 HIEBRN CC1(C)[C@H]2CC[C@]1(C(=O)Nc1cccc(C(F)(F)F)c1)c1nc(C#N)c(C#N)nc12 ZINC000004727520 558923466 /nfs/dbraw/zinc/92/34/66/558923466.db2.gz NUGUWRRJZDEYDF-RNODOKPDSA-N 0 0 411.387 4.032 40 30 HIEBRN Cn1c2ccccc2nc1[C@@H]1CCCN(CC(=O)Nc2nnc(C(C)(C)C)s2)C1 ZINC000019715446 558976577 /nfs/dbraw/zinc/97/65/77/558976577.db2.gz OSRSSQPEWOALJA-CQSZACIVSA-N 0 0 412.563 4.190 40 30 HIEBRN C=CCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1Cl ZINC000222801027 559032028 /nfs/dbraw/zinc/03/20/28/559032028.db2.gz JGAADHJDOFXUAO-HNNXBMFYSA-N 0 0 421.324 4.092 40 30 HIEBRN CCn1c(C)nnc1SCC(=O)Nc1sc2c(c1C#N)CC[C@@H](C(C)(C)C)C2 ZINC000013989682 559130111 /nfs/dbraw/zinc/13/01/11/559130111.db2.gz DKXLVAZWPPUNHH-CYBMUJFWSA-N 0 0 417.604 4.421 40 30 HIEBRN CC(Nc1ccc(C)cc1)=C1C(=O)C(=O)N(c2ccc(O)cc2)[C@@H]1c1cccc(O)c1 ZINC000100249818 559133411 /nfs/dbraw/zinc/13/34/11/559133411.db2.gz NFZWXLVNIZVLPV-PLJYQOKSSA-N 0 0 414.461 4.449 40 30 HIEBRN C=CCN1C(=O)/C(=C/c2ccccc2)S/C1=N/S(=O)(=O)c1ccc(Cl)s1 ZINC000100974541 559142436 /nfs/dbraw/zinc/14/24/36/559142436.db2.gz XYKJIRMGKMLYPB-XJQVUQAESA-N 0 0 424.956 4.249 40 30 HIEBRN CCCCCCCCCn1c(=O)c2c(nc3n2CCN3c2ccc(C)cc2)n(C)c1=O ZINC000101462235 559147029 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C=CCSc1nnc(NC(=O)CSCc2ccc(Br)cc2)s1 ZINC000225694091 559272102 /nfs/dbraw/zinc/27/21/02/559272102.db2.gz OZPWJWSUCVEPOG-UHFFFAOYSA-N 0 0 416.391 4.451 40 30 HIEBRN CCCC(=O)[C@H]1C(=O)C=C(c2ccc(NS(C)(=O)=O)cc2)C[C@H]1c1cccs1 ZINC000000812546 559281037 /nfs/dbraw/zinc/28/10/37/559281037.db2.gz SDBVXRYSOMHOFK-UWJYYQICSA-N 0 0 417.552 4.245 40 30 HIEBRN COc1ccc(/C=C2\S/C(=N\N=C\c3ccc(C(C)C)cc3)NC2=O)cc1OC ZINC000004903615 560617531 /nfs/dbraw/zinc/61/75/31/560617531.db2.gz UGFRKFYXGPCAQN-SWZQWKNLSA-N 0 0 409.511 4.421 40 30 HIEBRN CCCC/C(=N/N=C1/NC(=O)C[C@H](C(=O)Nc2ccccc2)S1)c1ccccc1 ZINC000004996760 560619569 /nfs/dbraw/zinc/61/95/69/560619569.db2.gz SBOPQPJJHVPDIU-ZZMKYJANSA-N 0 0 408.527 4.197 40 30 HIEBRN COc1cccc(/C=N/Nc2nc(-c3cc4cc(OC)ccc4oc3=O)cs2)c1 ZINC000005008133 560620803 /nfs/dbraw/zinc/62/08/03/560620803.db2.gz UCLIBRWWQBNHSZ-SSDVNMTOSA-N 0 0 407.451 4.380 40 30 HIEBRN C=CCNC(=O)/C(=C\c1ccc(-c2cccnc2Cl)o1)NC(=O)c1ccccc1 ZINC000004983424 560623291 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COCCCN1C(=O)/C(=C/c2ccccc2OCC#N)S/C1=N\c1ccccc1 ZINC000408931246 560655691 /nfs/dbraw/zinc/65/56/91/560655691.db2.gz IXSJDRRQRQEWSS-QSLYDIHDSA-N 0 0 407.495 4.229 40 30 HIEBRN O=[N+]([O-])c1ccc(Oc2ccc(/C=N/c3ccc(N4CCOCC4)cc3)cc2)nc1 ZINC000408932169 560656121 /nfs/dbraw/zinc/65/61/21/560656121.db2.gz UOWOLRPYFDMZCH-HZHRSRAPSA-N 0 0 404.426 4.369 40 30 HIEBRN COCCCN1C(=O)/C(=C/c2cc(OC)ccc2OC)S/C1=N\c1ccccc1 ZINC000408939766 560656231 /nfs/dbraw/zinc/65/62/31/560656231.db2.gz UHIRIOVBUXEHJE-BLFRMDKKSA-N 0 0 412.511 4.344 40 30 HIEBRN COc1ccc(Cl)cc1/N=C/c1cc(C)n(-c2ccc(S(N)(=O)=O)cc2)c1C ZINC000408968457 560659482 /nfs/dbraw/zinc/65/94/82/560659482.db2.gz YZOBHUBAXHFHGM-FSJBWODESA-N 0 0 417.918 4.154 40 30 HIEBRN Cc1ccccc1NC(=O)COc1ccc(/C=N\NC(=S)Nc2ccccc2)cc1 ZINC000409017873 560666006 /nfs/dbraw/zinc/66/60/06/560666006.db2.gz WASFLRVPEMXCJJ-IWIPYMOSSA-N 0 0 418.522 4.333 40 30 HIEBRN O=C(COc1ccc(/C=N/N(c2ccccc2)c2ccccc2)cc1)N1CCOCC1 ZINC000409017973 560666024 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C#CCN1C(=O)S/C(=C\c2cn(CCOc3ccccc3)c3ccccc23)C1=O ZINC000409135966 560682379 /nfs/dbraw/zinc/68/23/79/560682379.db2.gz WWUWHRBNHZWAHA-QNGOZBTKSA-N 0 0 402.475 4.390 40 30 HIEBRN COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1ccccc1OCc1cccc(C)c1 ZINC000409143244 560684126 /nfs/dbraw/zinc/68/41/26/560684126.db2.gz MBZQMRYGDORAJA-NRFANRHFSA-N 0 0 419.477 4.038 40 30 HIEBRN CN1CCc2c(C#N)c(/N=C/c3ccc(Oc4ccc([N+](=O)[O-])cn4)cc3)sc2C1 ZINC000409209673 560694458 /nfs/dbraw/zinc/69/44/58/560694458.db2.gz HRGODLRTRKMDBT-BHGWPJFGSA-N 0 0 419.466 4.454 40 30 HIEBRN C#CCOc1c(Br)cc(/C=C2/SC(=O)N(CCC)C2=O)cc1OCC ZINC000409234530 560700912 /nfs/dbraw/zinc/70/09/12/560700912.db2.gz NMUPBOCDTDPSKL-RVDMUPIBSA-N 0 0 424.316 4.306 40 30 HIEBRN COc1cc(N2CCOCC2)ccc1/C=C1\SC(=Nc2ccc(C)c(C)c2)NC1=O ZINC000409246113 560701531 /nfs/dbraw/zinc/70/15/31/560701531.db2.gz FCWQIABHUGZXSR-BKUYFWCQSA-N 0 0 423.538 4.040 40 30 HIEBRN CCN1C(=O)/C(=C/c2cc3c(cc2[N+](=O)[O-])OCO3)S/C1=N/c1ccc(F)cc1 ZINC000409242136 560702493 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C=CCc1cc(C=NN2C(=O)CSC2=S)cc(OC)c1OCc1ccccc1 ZINC000409350516 560713714 /nfs/dbraw/zinc/71/37/14/560713714.db2.gz RRIVLFNHQFLKGB-WSDLNYQXSA-N 0 0 412.536 4.197 40 30 HIEBRN COc1cc(Cl)cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)c1OCC(C)(C)C ZINC000409353617 560714203 /nfs/dbraw/zinc/71/42/03/560714203.db2.gz OIWHADTYXKMILJ-UHFFFAOYSA-N 0 0 415.877 4.071 40 30 HIEBRN N#CCOc1ccccc1/C=C1\S/C(=N\c2ccc(Br)cc2)NC1=O ZINC000002773344 560732027 /nfs/dbraw/zinc/73/20/27/560732027.db2.gz CWOMRBWPPGEFJD-WJDWOHSUSA-N 0 0 414.284 4.243 40 30 HIEBRN C=CCn1c(COc2ccccc2Cl)nnc1SCC(=O)Nc1ccccc1 ZINC000006158529 560740220 /nfs/dbraw/zinc/74/02/20/560740220.db2.gz GMGRHRGHFPNCEB-UHFFFAOYSA-N 0 0 414.918 4.427 40 30 HIEBRN COc1ccccc1[C@@H]1C(C(=O)c2ccccc2)=C(O)C(=O)N1CCCOC(C)C ZINC000008022303 560753094 /nfs/dbraw/zinc/75/30/94/560753094.db2.gz XMGQAIFQKSYAQS-OAQYLSRUSA-N 0 0 409.482 4.089 40 30 HIEBRN C=CCN(C(=O)c1csnn1)[C@@H](C(=O)NC(C)(C)CC)c1c(F)cccc1Cl ZINC000012874234 560787987 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HIEBRN Cc1ccc(S(=O)(=O)CCSc2nc(C)cc(C(F)(F)F)c2C#N)cc1 ZINC000000809421 568483837 /nfs/dbraw/zinc/48/38/37/568483837.db2.gz OTQOUYWUQIJRDI-UHFFFAOYSA-N 0 0 400.447 4.155 40 30 HIEBRN C=CCc1cc(/C=C2\S/C(=N/C)N(C)C2=O)ccc1OCc1ccc([N+](=O)[O-])cc1 ZINC000059104562 568700231 /nfs/dbraw/zinc/70/02/31/568700231.db2.gz KTROJLRYPOLNAW-GSSCTWANSA-N 0 0 423.494 4.434 40 30 HIEBRN C=CCN1C(=O)/C(=C/c2ccc(OC(=O)c3ccc(OC)cc3)cc2)SC1=S ZINC000059192205 568702387 /nfs/dbraw/zinc/70/23/87/568702387.db2.gz QGNUNQASQQGSTH-AQTBWJFISA-N 0 0 411.504 4.302 40 30 HIEBRN COc1cc([N+](=O)[O-])ccc1-c1ccc(/C=N/c2ccc(N3CCOCC3)cc2)o1 ZINC000059400061 568705478 /nfs/dbraw/zinc/70/54/78/568705478.db2.gz CDXLRYGGOISJRZ-HZHRSRAPSA-N 0 0 407.426 4.451 40 30 HIEBRN Cc1ccc(S(=O)(=O)Oc2ccc(C=C3C(=O)c4ccccc4C3=O)cc2)cc1 ZINC000059500732 568708416 /nfs/dbraw/zinc/70/84/16/568708416.db2.gz KIQHVRJOGGDGBK-UHFFFAOYSA-N 0 0 404.443 4.225 40 30 HIEBRN CCOc1ccc2nc(SCC(=O)Nc3cc(OC)ccc3OC)c(C#N)cc2c1 ZINC000001354844 568915280 /nfs/dbraw/zinc/91/52/80/568915280.db2.gz MQZSTSKTRRLGKS-UHFFFAOYSA-N 0 0 423.494 4.253 40 30 HIEBRN CC(=O)c1ccc(NC(=O)[C@H](C)Sc2nc3cc4c(cc3cc2C#N)OCO4)cc1 ZINC000001360927 568917063 /nfs/dbraw/zinc/91/70/63/568917063.db2.gz QIZLTZLIXWGKED-ZDUSSCGKSA-N 0 0 419.462 4.157 40 30 HIEBRN CCOC(=O)[C@@]1(C#N)[C@H](c2cccc(Cl)c2)[C@@H]1S(=O)(=O)c1ccc(Cl)cc1 ZINC000218382640 568930728 /nfs/dbraw/zinc/93/07/28/568930728.db2.gz GDWCWRWHYGOYFG-AOIWGVFYSA-N 0 0 424.305 4.006 40 30 HIEBRN C=CCOc1ccc(NC(=O)[C@H](CC)N(c2ccc(C)c(C)c2)S(C)(=O)=O)cc1 ZINC000013716717 569000759 /nfs/dbraw/zinc/00/07/59/569000759.db2.gz DBKIDDKAARPAFT-NRFANRHFSA-N 0 0 416.543 4.052 40 30 HIEBRN COc1cc2cc(C#N)c(SCC(=O)Nc3ccc(C)c(C)c3)nc2cc1OC ZINC000035311864 569030839 /nfs/dbraw/zinc/03/08/39/569030839.db2.gz VIPBACWAWDPMDS-UHFFFAOYSA-N 0 0 407.495 4.471 40 30 HIEBRN COc1ccc2nc(NCCNC(=S)Nc3cc(C)cc(C)c3)c(C#N)cc2c1 ZINC000035312356 569030934 /nfs/dbraw/zinc/03/09/34/569030934.db2.gz HJECUTXSLFODGD-UHFFFAOYSA-N 0 0 405.527 4.130 40 30 HIEBRN COc1ccc(Cl)cc1-c1nnc(SCC(=O)Nc2ccccc2C#N)o1 ZINC000007605505 569337967 /nfs/dbraw/zinc/33/79/67/569337967.db2.gz HBSJWFILVGXELZ-UHFFFAOYSA-N 0 0 400.847 4.001 40 30 HIEBRN COc1cccc(/C=N/c2c(-c3ccc(O)c(OC)c3)nc3ccccn32)c1OC ZINC000006621702 569362062 /nfs/dbraw/zinc/36/20/62/569362062.db2.gz BKPIDRBGBSZOGA-ZVHZXABRSA-N 0 0 403.438 4.483 40 30 HIEBRN CC(=O)C1=C(C)N(C)C(=S)N[C@@H]1c1ccc(-c2cc([N+](=O)[O-])ccc2Cl)o1 ZINC000006763844 569362094 /nfs/dbraw/zinc/36/20/94/569362094.db2.gz JAPNLOKHOPLFKB-QGZVFWFLSA-N 0 0 405.863 4.232 40 30 HIEBRN CCOc1cc(/C=N\OCC(=O)Nc2ccc(C)cc2)cc(Br)c1OC ZINC000034702319 569362504 /nfs/dbraw/zinc/36/25/04/569362504.db2.gz SMKZUMRRBGYRSI-NHDPSOOVSA-N 0 0 421.291 4.154 40 30 HIEBRN O[C@@]1(c2ccc(OC(F)F)cc2)CS/C(=N/c2cccnc2)N1Cc1ccco1 ZINC000018246041 569413969 /nfs/dbraw/zinc/41/39/69/569413969.db2.gz LBDHNFPYMBLBSB-FIPQWBAWSA-N 0 0 417.437 4.358 40 30 HIEBRN COc1cccc(NC(=O)NCCCNc2nc3cc(C)cc(C)c3cc2C#N)c1 ZINC000019569320 569423476 /nfs/dbraw/zinc/42/34/76/569423476.db2.gz VRFUWOVYPGMZHH-UHFFFAOYSA-N 0 0 403.486 4.356 40 30 HIEBRN CC1=NN(c2ccc(F)cc2)C(=O)/C1=C\NC(=O)Nc1sc2c(c1C#N)CCCC2 ZINC000019596831 569424139 /nfs/dbraw/zinc/42/41/39/569424139.db2.gz ZQDZRVATCIHPBT-BOPFTXTBSA-N 0 0 423.473 4.066 40 30 HIEBRN C=CCN(c1ccc(C(=O)N[C@H](CC)c2ccc(C)c(C)c2)cc1)S(C)(=O)=O ZINC000218392675 853863364 /nfs/dbraw/zinc/86/33/64/853863364.db2.gz YMZWRGBVCIROAI-OAQYLSRUSA-N 0 0 400.544 4.137 40 30 HIEBRN C=CCN(c1cc(C)cc(C)c1)S(=O)(=O)c1ccc(OC)c(Br)c1 ZINC000224874894 518803916 /nfs/dbraw/zinc/80/39/16/518803916.db2.gz HCGLILGTPOBZMG-UHFFFAOYSA-N 0 0 410.333 4.456 40 30 HIEBRN C=CCN(c1cc(OC)c(Cl)cc1OC)S(=O)(=O)c1ccc(Cl)cc1 ZINC000224721967 518804535 /nfs/dbraw/zinc/80/45/35/518804535.db2.gz GBKYTHNVRWTODB-UHFFFAOYSA-N 0 0 402.299 4.392 40 30 HIEBRN C=CCN(c1cc([N+](=O)[O-])ccc1OC)S(=O)(=O)c1cc(Cl)ccc1Cl ZINC000224939323 518805657 /nfs/dbraw/zinc/80/56/57/518805657.db2.gz WGHVYVSTOBWTDA-UHFFFAOYSA-N 0 0 417.270 4.292 40 30 HIEBRN C=CCN(c1cccc([N+](=O)[O-])c1C)S(=O)(=O)c1ccc(Br)cc1 ZINC000224736205 518817723 /nfs/dbraw/zinc/81/77/23/518817723.db2.gz YPVQSUOIPPLRGH-UHFFFAOYSA-N 0 0 411.277 4.047 40 30 HIEBRN C=CCN1C(=O)[C@H](CC(=O)Nc2ccccc2)S/C1=N/c1nc2ccccc2s1 ZINC000100628282 518845404 /nfs/dbraw/zinc/84/54/04/518845404.db2.gz KYBBPQWHFATUKH-NPNYCVGBSA-N 0 0 422.535 4.443 40 30 HIEBRN C=CCN1C(=O)[C@]2(OCc3ccccc3N2C(=O)/C=C/c2ccco2)c2ccccc21 ZINC000010157834 518848854 /nfs/dbraw/zinc/84/88/54/518848854.db2.gz YHYFLSQMZPXMCD-AKNQKSQZSA-N 0 0 412.445 4.242 40 30 HIEBRN C=CCc1cc(CO)cc(OCC)c1OCc1ccc(I)cc1 ZINC000034772773 519131774 /nfs/dbraw/zinc/13/17/74/519131774.db2.gz HEWGZCYQASNDBU-UHFFFAOYSA-N 0 0 424.278 4.490 40 30 HIEBRN CCCCCCOc1ccc(NC(=O)[C@@H]2CC(=O)N(CC)/C(=N\CC)S2)cc1 ZINC000100172800 520105420 /nfs/dbraw/zinc/10/54/20/520105420.db2.gz WYABFTGTROFIIB-VEGAHXMMSA-N 0 0 405.564 4.314 40 30 HIEBRN Cc1c(C)n(Cc2ccccc2)c2ncn3nc(CO/N=C\c4ccccc4)nc3c12 ZINC000035805432 525686035 /nfs/dbraw/zinc/68/60/35/525686035.db2.gz XCMTYIUCAISGEA-ZMFRSBBQSA-N 0 0 410.481 4.295 40 30 HIEBRN COc1cccc(C=NN2C(=O)CSC2=S)c1OCc1ccc(Cl)cc1 ZINC000015009106 525772481 /nfs/dbraw/zinc/77/24/81/525772481.db2.gz LCGSCZJWERKHSJ-AWQFTUOYSA-N 0 0 406.916 4.122 40 30 HIEBRN Fc1ccc(C=NN=C(NN=Cc2ccc(F)cc2)NN=Cc2cccc(F)c2)cc1 ZINC000100930565 526322774 /nfs/dbraw/zinc/32/27/74/526322774.db2.gz SOXYHWWMZWJXHQ-BBROENKCSA-N 0 0 422.414 4.041 40 30 HIEBRN O=Cc1cccc(CN=Nc2nnc(N=NCc3cccc(C=O)c3)c3ccccc32)c1 ZINC000031670019 527151522 /nfs/dbraw/zinc/15/15/22/527151522.db2.gz IKVKQOJSTSLISE-WFBNZKAHSA-N 0 0 422.448 4.147 40 30 HIEBRN O=C(C=NNc1ccccc1)c1ccc(C(=O)C=NNc2ccccc2)c([N+](=O)[O-])c1 ZINC000018028586 527659975 /nfs/dbraw/zinc/65/99/75/527659975.db2.gz ONPCEZRHCSYLMB-PMICNGQHSA-N 0 0 415.409 4.156 40 30 HIEBRN Cc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)C2(C=O)c4ccccc4C3c3ccccc32)c(C)c1 ZINC000001433807 557262679 /nfs/dbraw/zinc/26/26/79/557262679.db2.gz LYCGCGJQFRSKOJ-ZOVQAKDCSA-N 0 0 407.469 4.053 40 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/nfs/dbraw/zinc/47/84/56/557478456.db2.gz BOHPZXLTEHUKQH-UHFFFAOYSA-N 0 0 413.429 4.175 40 30 HIEBRN Cc1ccc(NC(=O)COc2ccccc2/C=N/OCc2cccc([N+](=O)[O-])c2)cc1 ZINC000408588325 557492079 /nfs/dbraw/zinc/49/20/79/557492079.db2.gz BGJANXOLYRZGKP-ZVHZXABRSA-N 0 0 419.437 4.471 40 30 HIEBRN CCOc1cc(/C=N/OCc2cccc([N+](=O)[O-])c2)c(Br)cc1OC ZINC000408595085 557512570 /nfs/dbraw/zinc/51/25/70/557512570.db2.gz VOKGAEUKIWNHFQ-VXLYETTFSA-N 0 0 409.236 4.315 40 30 HIEBRN CCOc1cc(Br)c(/C=N/OCc2cccc([N+](=O)[O-])c2)cc1OC ZINC000408595195 557512770 /nfs/dbraw/zinc/51/27/70/557512770.db2.gz VXJZUJBVKXWGOF-VXLYETTFSA-N 0 0 409.236 4.315 40 30 HIEBRN CCOCCN1C(=O)/C(=C\c2ccc(OC)c(OC)c2)S/C1=N\c1ccccc1 ZINC000004543459 557565056 /nfs/dbraw/zinc/56/50/56/557565056.db2.gz KFCBDPLKEBAHOW-OCIPIQTLSA-N 0 0 412.511 4.344 40 30 HIEBRN Cc1nn(-c2ccccc2)c(Cl)c1CN=Nc1nnc2c3cc(C)ccc3[nH]c2n1 ZINC000005343055 557645821 /nfs/dbraw/zinc/64/58/21/557645821.db2.gz RBHUFPJDAQZYHN-FOKLQQMPSA-N 0 0 416.876 4.408 40 30 HIEBRN COC(=O)c1ccc(/C=C2\S/C(=N\c3cccc(C(F)(F)F)c3)NC2=O)cc1 ZINC000005376890 557649535 /nfs/dbraw/zinc/64/95/35/557649535.db2.gz FOMNLBOVNPCYDI-DHDCSXOGSA-N 0 0 406.385 4.384 40 30 HIEBRN Cc1ccc(Sc2ccc(C=NN3C(=O)CSC3=S)cc2[N+](=O)[O-])cc1 ZINC000006233979 557695335 /nfs/dbraw/zinc/69/53/35/557695335.db2.gz IWEUSQQFHOAGAO-GIJQJNRQSA-N 0 0 403.510 4.249 40 30 HIEBRN CCN(CC)S(=O)(=O)c1ccc(N=NC(C)c2ccc(Cl)cc2Cl)nc1 ZINC000006408144 557701536 /nfs/dbraw/zinc/70/15/36/557701536.db2.gz IBKDGZLUGPPCOK-CIAFOILYSA-N 0 0 415.346 4.255 40 30 HIEBRN CCN1C(=O)[C@H](CC(=O)Nc2cccc(Cl)c2)S/C1=N\c1ccc(F)cc1 ZINC000006843349 557726458 /nfs/dbraw/zinc/72/64/58/557726458.db2.gz QDBYVFRUMGHTTF-JJXNMMKVSA-N 0 0 405.882 4.459 40 30 HIEBRN C=CCOc1cccc(NC(=O)CCCN(c2cc(C)ccc2C)S(C)(=O)=O)c1 ZINC000408706106 557732135 /nfs/dbraw/zinc/73/21/35/557732135.db2.gz VJEKKAJXHICNCP-UHFFFAOYSA-N 0 0 416.543 4.053 40 30 HIEBRN CCCCCCCCNC(=O)C(=O)Nc1ccccc1C(=O)NCc1ccccc1 ZINC000408709116 557736248 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HIEBRN CC(=O)Oc1ccc(Br)cc1/C=C1\SC(=Nc2ccccc2)NC1=O ZINC000408752738 557816325 /nfs/dbraw/zinc/81/63/25/557816325.db2.gz GKWSJFIIPXJKSA-YBEGLDIGSA-N 0 0 417.284 4.266 40 30 HIEBRN COc1ccc(OC)c(/C=C2/SC(=Nc3ccc(Cl)cc3[N+](=O)[O-])NC2=O)c1 ZINC000408754555 557816523 /nfs/dbraw/zinc/81/65/23/557816523.db2.gz WHIBAYBMFPKMBA-LZYBPNLTSA-N 0 0 419.846 4.157 40 30 HIEBRN CO[C@@]1(/C(C)=N/O)[C@H](O)C[C@H]2[C@@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000118918646 558545695 /nfs/dbraw/zinc/54/56/95/558545695.db2.gz FRVKEWVTLSYVMG-IICNOCNRSA-N 0 0 419.562 4.087 40 30 HIEBRN O=S(=O)(N/N=C/c1ccccc1OCc1ccccc1Cl)c1ccccc1 ZINC000039371216 558683515 /nfs/dbraw/zinc/68/35/15/558683515.db2.gz SCVFVSGIBRIOPN-HYARGMPZSA-N 0 0 400.887 4.231 40 30 HIEBRN Cc1ccc(-c2c(C#N)c(N)nc(Sc3ccc([N+](=O)[O-])cc3C=O)c2C#N)cc1 ZINC000013574132 558843967 /nfs/dbraw/zinc/84/39/67/558843967.db2.gz GXGZPLRQRHAECI-UHFFFAOYSA-N 0 0 415.434 4.254 40 30 HIEBRN O=[N+]([O-])c1ccc(S(=O)(=O)N(/C=N/Cc2ccccc2)Cc2ccccc2)cc1 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40 30 HIEBRN CC(C)(C)c1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2C[C@@H]2CCCO2)cc1 ZINC000000795033 559279786 /nfs/dbraw/zinc/27/97/86/559279786.db2.gz QEUNCAKSPLGJQE-PXNSSMCTSA-N 0 0 409.482 4.334 40 30 HIEBRN CCOc1cc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2Cc2ccccc2)ccc1O ZINC000004541152 560607193 /nfs/dbraw/zinc/60/71/93/560607193.db2.gz GLGAOCHWYMMJHC-OAQYLSRUSA-N 0 0 419.433 4.162 40 30 HIEBRN CCN1C(=O)/C(=C2/Sc3ccc(OC)cc3N2C)SC1=Nc1c(C)n[nH]c1C ZINC000004713672 560610963 /nfs/dbraw/zinc/61/09/63/560610963.db2.gz ZEKFZJQVDNRROP-FRKBGCJLSA-N 0 0 415.544 4.029 40 30 HIEBRN COCC/N=C1\Sc2nc3cc4c(cc3cc2CN1Cc1ccc(C)cc1)OCO4 ZINC000004858510 560612257 /nfs/dbraw/zinc/61/22/57/560612257.db2.gz UXACYOSWWVLYEP-VHXPQNKSSA-N 0 0 421.522 4.382 40 30 HIEBRN COc1ccc(C=NN2C(=S)N=NC2c2ccc(Cl)cc2Cl)cc1OC ZINC000002586914 560629821 /nfs/dbraw/zinc/62/98/21/560629821.db2.gz ABBIMKFXFFWGJT-UKWGHVSLSA-N 0 0 409.298 4.440 40 30 HIEBRN O=[N+]([O-])c1cc(/N=C/c2cc(Br)c(N3CCOCC3)o2)ccc1Cl ZINC000408849348 560647009 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HIEBRN Cc1ccc(NC(=O)COc2ccccc2C=NNc2ccc([N+](=O)[O-])cc2)cc1 ZINC000408913092 560653529 /nfs/dbraw/zinc/65/35/29/560653529.db2.gz SKWBKFJFEZBOQK-UCQKPKSFSA-N 0 0 404.426 4.367 40 30 HIEBRN O=C(Cn1cc(CN=Nc2ccc([N+](=O)[O-])cn2)c2ccccc21)Nc1ccccc1 ZINC000408914759 560653980 /nfs/dbraw/zinc/65/39/80/560653980.db2.gz YVKLSNZAYJLQPS-MSXFZWOLSA-N 0 0 414.425 4.029 40 30 HIEBRN CCOCCN1C(=O)/C(=C/c2ccc(C(=O)OC)cc2)S/C1=N/c1ccccc1 ZINC000408929817 560655456 /nfs/dbraw/zinc/65/54/56/560655456.db2.gz OMTMFGDKAFXFSN-HIZKOGFASA-N 0 0 410.495 4.114 40 30 HIEBRN C=CCc1cc(/C=C2\NC(=O)N(Cc3ccc(Cl)cc3)C2=O)cc(OCC)c1O ZINC000408930851 560655658 /nfs/dbraw/zinc/65/56/58/560655658.db2.gz CVYGDOIMBPXHBJ-WQRHYEAKSA-N 0 0 412.873 4.266 40 30 HIEBRN COC(=O)c1ccc(-n2c(C)cc(/C=N/c3ccc(N4CCOCC4)cc3)c2C)cc1 ZINC000408932420 560656091 /nfs/dbraw/zinc/65/60/91/560656091.db2.gz WXGKHGRKRVEBPM-YZSQISJMSA-N 0 0 417.509 4.468 40 30 HIEBRN C=C[C@@H](C)N1C(=O)S/C(=C\c2cc(Br)c(Br)o2)C1=O ZINC000408949286 560657215 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Oc1ccc2ccccc2c1/C=N/N1CCN(/N=C/c2c(O)ccc3ccccc32)CC1 ZINC000001700718 557281681 /nfs/dbraw/zinc/28/16/81/557281681.db2.gz PMCNJQXQVINAAP-XUIWWLCJSA-N 0 0 424.504 4.390 40 30 HIEBRN COc1cc(/C=N\O)cc(Cl)c1OCC(=O)Nc1ccc(Cl)c(Cl)c1 ZINC000408555135 557446225 /nfs/dbraw/zinc/44/62/25/557446225.db2.gz VUNCZZNXHQIXDA-SCDVKCJHSA-N 0 0 403.649 4.481 40 30 HIEBRN CC(C)COc1ccc(/C=N/NC(=S)NCc2ccccc2)cc1Br ZINC000408605172 557517425 /nfs/dbraw/zinc/51/74/25/557517425.db2.gz XEVGWTNUPRJJOU-WSDLNYQXSA-N 0 0 420.376 4.482 40 30 HIEBRN CC1(C)S/C(=N/S(=O)(=O)c2ccc(Cl)s2)N(c2ccccc2)C1=O ZINC000004744565 557591578 /nfs/dbraw/zinc/59/15/78/557591578.db2.gz OMWGPBUFUAWSDE-SAPNQHFASA-N 0 0 400.934 4.005 40 30 HIEBRN C=CCOc1cccc(NC(=O)CCCN2c3cccc4cccc(c34)S2(=O)=O)c1 ZINC000408704602 557729833 /nfs/dbraw/zinc/72/98/33/557729833.db2.gz QJFVVRPVTZQHJI-UHFFFAOYSA-N 0 0 422.506 4.332 40 30 HIEBRN COc1cc([C@@H]2C(C(C)=O)=C(C)N=C3SCC(=O)N32)ccc1OCc1ccccc1 ZINC000408719535 557765071 /nfs/dbraw/zinc/76/50/71/557765071.db2.gz SHNKPPNWOIMYMI-JOCHJYFZSA-N 0 0 422.506 4.123 40 30 HIEBRN COc1c(/C=N/c2c(-c3ccco3)nc3ccccn32)cc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000408720693 557768592 /nfs/dbraw/zinc/76/85/92/557768592.db2.gz CJKUBPRLWXUKBR-RGVLZGJSSA-N 0 0 407.342 4.170 40 30 HIEBRN COc1ccc(/C=C2\SC(=Nc3cccc(Br)c3)NC2=O)cc1OC ZINC000408741725 557808715 /nfs/dbraw/zinc/80/87/15/557808715.db2.gz NLDHXJSXMZLGHM-SXGWCWSVSA-N 0 0 419.300 4.358 40 30 HIEBRN O=C1NC(=Nc2ccccc2I)S/C1=C/c1ccc(F)cc1 ZINC000408750045 557811975 /nfs/dbraw/zinc/81/19/75/557811975.db2.gz WRCWWIKIVFSPFE-NTEUORMPSA-N 0 0 424.238 4.322 40 30 HIEBRN COC(=O)c1ccc(-c2ccc(CN=Nc3ccc([N+](=O)[O-])cn3)o2)cc1Cl ZINC000408748635 557813030 /nfs/dbraw/zinc/81/30/30/557813030.db2.gz BKXYSXCQMUCAJV-FBHDLOMBSA-N 0 0 400.778 4.136 40 30 HIEBRN CCCOc1ccc(/C=N/NCc2ccc(OC)c(OC)c2)cc1Br ZINC000020196706 558345458 /nfs/dbraw/zinc/34/54/58/558345458.db2.gz AYIFAOWATZQXJI-CIAFOILYSA-N 0 0 407.308 4.379 40 30 HIEBRN CO[C@@]1(/C(C)=N/O)[C@H](O)C[C@H]2[C@@H]3CC=C4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000118918648 558545691 /nfs/dbraw/zinc/54/56/91/558545691.db2.gz FRVKEWVTLSYVMG-YHLAFWPCSA-N 0 0 419.562 4.087 40 30 HIEBRN CN(C)c1ccc(/N=C2\C(=O)N(c3ccccc3)N=C2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000016186425 558776107 /nfs/dbraw/zinc/77/61/07/558776107.db2.gz VCKOPMVMLJARST-GYHWCHFESA-N 0 0 413.437 4.184 40 30 HIEBRN C=CCNC(=O)[C@]1(Cc2cccc(-c3cccs3)c2)CCN(C(=O)[C@@H]2C[C@@H]2C)C1 ZINC000072390546 558808973 /nfs/dbraw/zinc/80/89/73/558808973.db2.gz UGDSIXANHVYUCF-IQOKHDRSSA-N 0 0 408.567 4.135 40 30 HIEBRN [O-]C(C=C(CNNc1ccccc1)[NH2+]Nc1ccccc1)(C(F)(F)F)C(F)(F)F ZINC000017000314 558811553 /nfs/dbraw/zinc/81/15/53/558811553.db2.gz AXJDZDKCBPSPAP-RWPZCVJISA-N 0 0 420.357 4.317 40 30 HIEBRN Cc1cccc(O[C@@H](C)c2nnc(NC(=O)c3cc4c([nH]c3=O)CCC4)s2)c1C ZINC000019235700 558854822 /nfs/dbraw/zinc/85/48/22/558854822.db2.gz DZIHOTMLTCRDCC-ZDUSSCGKSA-N 0 0 410.499 4.108 40 30 HIEBRN COc1ccc([C@H]2CCCN2CC(=O)Nc2nnc(C3CCC3)s2)cc1OC ZINC000019658371 558950517 /nfs/dbraw/zinc/95/05/17/558950517.db2.gz WLPLICPSEWBQHS-OAHLLOKOSA-N 0 0 402.520 4.248 40 30 HIEBRN CCCCCCCCCCCC(=O)N[C@H](CN1CCOCC1)[C@H](O)c1ccccc1 ZINC000064858673 558966420 /nfs/dbraw/zinc/96/64/20/558966420.db2.gz PYTXAKWLTIWZIC-ILBGXUMGSA-N 0 0 418.622 4.458 40 30 in-vitro HIEBRN Cc1cccc(C)c1/N=C1\SCCCN1C(=O)c1ccc(N2C(=O)CCC2=O)cc1 ZINC000097601699 559054673 /nfs/dbraw/zinc/05/46/73/559054673.db2.gz GVTAVIWOSQZQLJ-VHXPQNKSSA-N 0 0 421.522 4.224 40 30 HIEBRN COC(=O)/C=C1\S/C(=N/c2ccccc2)N(CCc2c[nH]c3ccccc23)C1=O ZINC000101379925 559146764 /nfs/dbraw/zinc/14/67/64/559146764.db2.gz YPHGHPLQJRGKDW-ZOVWXIRQSA-N 0 0 405.479 4.030 40 30 HIEBRN CCCCCCCCCn1c(Sc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C ZINC000101461907 559146988 /nfs/dbraw/zinc/14/69/88/559146988.db2.gz GKTIIHNUIDEZKK-UHFFFAOYSA-N 0 0 400.548 4.325 40 30 HIEBRN COc1cc(NC(=O)CSc2nc3c(C)cc(C)cc3cc2C#N)cc(OC)c1 ZINC000004849160 559170270 /nfs/dbraw/zinc/17/02/70/559170270.db2.gz XBPSDGGYRCQGEL-UHFFFAOYSA-N 0 0 407.495 4.471 40 30 HIEBRN C=CCOc1cccc(NC(=O)c2cccc(S(=O)(=O)Nc3ccccc3)c2)c1 ZINC000223926022 559187730 /nfs/dbraw/zinc/18/77/30/559187730.db2.gz FSUKPOUZIRRJPO-UHFFFAOYSA-N 0 0 408.479 4.305 40 30 HIEBRN C=CCN(c1ccc(C(=O)NC(C(C)C)C(C)C)cc1)S(=O)(=O)c1ccccc1 ZINC000224371772 559229590 /nfs/dbraw/zinc/22/95/90/559229590.db2.gz ZRSJQDFDUALRDC-UHFFFAOYSA-N 0 0 414.571 4.478 40 30 HIEBRN C=CCN(c1ccc(C(=O)OCC)c(Cl)c1)S(=O)(=O)c1ccc(OC)c(C)c1 ZINC000224659333 559249679 /nfs/dbraw/zinc/24/96/79/559249679.db2.gz KIKCCVDKBBYFJR-UHFFFAOYSA-N 0 0 423.918 4.215 40 30 HIEBRN C=CCN(c1cccc(NC(=O)C(C)(C)Oc2ccc(Cl)cc2)c1)S(C)(=O)=O ZINC000224990178 559266441 /nfs/dbraw/zinc/26/64/41/559266441.db2.gz GTEFJJYWYVKKKB-UHFFFAOYSA-N 0 0 422.934 4.088 40 30 HIEBRN C=CCOc1ccc(NC(=O)C2(c3ccc4c(c3)OCO4)Cc3ccccc3C2)cn1 ZINC000225945531 559272618 /nfs/dbraw/zinc/27/26/18/559272618.db2.gz SFRFWMSQXJQQQN-UHFFFAOYSA-N 0 0 414.461 4.050 40 30 HIEBRN C=CCOC(=O)c1ccc2[nH]c(-c3ccc(I)cc3)nc2c1 ZINC000226235630 559272998 /nfs/dbraw/zinc/27/29/98/559272998.db2.gz BAIDCOIQNMPVNG-UHFFFAOYSA-N 0 0 404.207 4.177 40 30 HIEBRN CCc1c(C)c(C#N)c2nc3ccccc3n2c1Nc1ccc2c(c1)n(C)c(=O)n2C ZINC000005333607 560566277 /nfs/dbraw/zinc/56/62/77/560566277.db2.gz XTYWVVZJQJOCRE-UHFFFAOYSA-N 0 0 410.481 4.164 40 30 HIEBRN Cc1cc(C)c2cc(C#N)c(SCC(=O)Nc3ccc4c(c3)OCCO4)nc2c1 ZINC000001354411 560577256 /nfs/dbraw/zinc/57/72/56/560577256.db2.gz JJZHHNAZHFHFQK-UHFFFAOYSA-N 0 0 405.479 4.225 40 30 HIEBRN COc1cc2cc(C#N)c(SCC(=O)Nc3c(C)cccc3C)nc2cc1OC ZINC000001355198 560577420 /nfs/dbraw/zinc/57/74/20/560577420.db2.gz WONKQEGTQVWMBG-UHFFFAOYSA-N 0 0 407.495 4.471 40 30 HIEBRN COc1ccc([C@H]2C(C(=O)Nc3ccccc3OC)=C(C)NC3=C2C(=O)CCC3)cc1 ZINC000004993251 560619482 /nfs/dbraw/zinc/61/94/82/560619482.db2.gz NGXAZCGJEIXLNY-QHCPKHFHSA-N 0 0 418.493 4.310 40 30 HIEBRN COc1ccccc1NC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(O)cc1 ZINC000004993307 560619495 /nfs/dbraw/zinc/61/94/95/560619495.db2.gz KTGDQVNBWXEJII-JOCHJYFZSA-N 0 0 404.466 4.007 40 30 HIEBRN COc1cccc(/N=C/c2ccc(CNS(=O)(=O)c3ccc(Cl)cc3)o2)c1 ZINC000408786664 560641690 /nfs/dbraw/zinc/64/16/90/560641690.db2.gz LUHGSFLLXJKLIY-CIAFOILYSA-N 0 0 404.875 4.171 40 30 HIEBRN O=C(COc1ccc(/C=N\c2cccc(C(F)(F)F)c2)cc1)NC[C@H]1CCCO1 ZINC000408802244 560642827 /nfs/dbraw/zinc/64/28/27/560642827.db2.gz YQCDEOBOINNROB-VPCUTTBHSA-N 0 0 406.404 4.130 40 30 HIEBRN C=CCn1c(C)c(C2C(C(=O)OCC)=C(C)NC(C)=C2C(=O)OCC)c2ccccc21 ZINC000408814144 560645071 /nfs/dbraw/zinc/64/50/71/560645071.db2.gz QIOVNOJSJJCLEW-UHFFFAOYSA-N 0 0 422.525 4.497 40 30 HIEBRN CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1cc2c(cc1Cl)OCO2 ZINC000408845381 560646460 /nfs/dbraw/zinc/64/64/60/560646460.db2.gz WHMBKQWABRZNSF-LJQANCHMSA-N 0 0 423.852 4.200 40 30 HIEBRN CCOc1cc(CN=Nc2ccc([N+](=O)[O-])cn2)ccc1OC(=O)c1ccccc1 ZINC000408885461 560649846 /nfs/dbraw/zinc/64/98/46/560649846.db2.gz AHMWXCUNJIAEFC-YDZHTSKRSA-N 0 0 406.398 4.054 40 30 HIEBRN C=CCOc1ccc(/C=C2\C(=O)N(c3ccc(F)cc3)C(C)=C2C(=O)OC)cc1OC ZINC000408893831 560650388 /nfs/dbraw/zinc/65/03/88/560650388.db2.gz NNWALHMAFYQXAS-UYRXBGFRSA-N 0 0 423.440 4.276 40 30 HIEBRN COc1cc(/C=C2/S/C(=N\c3ccc(C)cc3)N(C)C2=O)c([N+](=O)[O-])cc1OC ZINC000408908354 560652740 /nfs/dbraw/zinc/65/27/40/560652740.db2.gz ROXFAQWIUZJINT-POEAGTOVSA-N 0 0 413.455 4.154 40 30 HIEBRN CCCOc1c(Cl)cc(CN=Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1OC ZINC000408947266 560656967 /nfs/dbraw/zinc/65/69/67/560656967.db2.gz ZYPFHRRKYMVNMN-GRSHGNNSSA-N 0 0 408.798 4.400 40 30 HIEBRN Cc1nn(-c2ccc([N+](=O)[O-])cc2)c(C)c1/N=C/c1ccc(N(C)C)c([N+](=O)[O-])c1 ZINC000408975476 560660244 /nfs/dbraw/zinc/66/02/44/560660244.db2.gz MCBNSLINJVDELF-CIAFOILYSA-N 0 0 408.418 4.122 40 30 HIEBRN CCOc1cc(/C=C2\SC(=Nc3cccc(C)c3C)NC2=O)ccc1OCC#N ZINC000408993985 560663013 /nfs/dbraw/zinc/66/30/13/560663013.db2.gz XUSNGKMPSRCBED-MOSHPQCFSA-N 0 0 407.495 4.496 40 30 HIEBRN CCOC(=O)C1=C(Nc2ccccc2)SC(=Cc2ccccc2OCC#N)C1=O ZINC000408998377 560663352 /nfs/dbraw/zinc/66/33/52/560663352.db2.gz QETWBITZENJWHF-JXAWBTAJSA-N 0 0 406.463 4.133 40 30 HIEBRN COc1cc(/C=N/c2ccc([N+](=O)[O-])cc2)ccc1OS(=O)(=O)c1ccccc1 ZINC000409074506 560672800 /nfs/dbraw/zinc/67/28/00/560672800.db2.gz MILIOXBXVXOMAL-KGENOOAVSA-N 0 0 412.423 4.122 40 30 HIEBRN C=CCOc1cc(Br)c(/C=C2/SC(=O)N(CC)C2=O)cc1OCC ZINC000409104067 560675607 /nfs/dbraw/zinc/67/56/07/560675607.db2.gz IKSKMQMFCGMJFN-OQLLNIDSSA-N 0 0 412.305 4.469 40 30 HIEBRN CCOc1cc(C=NNc2ccc(C(F)(F)F)cn2)c(Br)cc1O ZINC000409097400 560675979 /nfs/dbraw/zinc/67/59/79/560675979.db2.gz MFONIOKZPPCTMA-QPSGOUHRSA-N 0 0 404.186 4.413 40 30 HIEBRN CCOC(=O)C1=C(Nc2ccc(OC)cc2)SC(=Cc2cc(C)n(C)c2C)C1=O ZINC000409125624 560681019 /nfs/dbraw/zinc/68/10/19/560681019.db2.gz DIYOEQCXMZCNMD-PDGQHHTCSA-N 0 0 412.511 4.194 40 30 HIEBRN Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(Br)cc1 ZINC000409274467 560705256 /nfs/dbraw/zinc/70/52/56/560705256.db2.gz DGPLSICCMZGYAJ-UHFFFAOYSA-N 0 0 421.092 4.112 40 30 HIEBRN CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(F)c1 ZINC000409273950 560705270 /nfs/dbraw/zinc/70/52/70/560705270.db2.gz AOTPZIOBDOHOME-UHFFFAOYSA-N 0 0 402.267 4.478 40 30 HIEBRN COc1ccc(C=Nn2c(=O)c3ccccc3nc2C2CCCCC2)cc1[N+](=O)[O-] ZINC000409280242 560706110 /nfs/dbraw/zinc/70/61/10/560706110.db2.gz JTASFJDXKPCLJA-UHFFFAOYSA-N 0 0 406.442 4.243 40 30 HIEBRN C#CCOc1c(C=Nn2c(=O)c3ccccc3nc2C2CCCCC2)cccc1OC ZINC000409291302 560706799 /nfs/dbraw/zinc/70/67/99/560706799.db2.gz AQRNXKUEUDYABL-UHFFFAOYSA-N 0 0 415.493 4.347 40 30 HIEBRN Cc1cccc(-n2cccc2C=Nn2c(C)nc3ccc(Br)cc3c2=O)c1 ZINC000409294364 560707028 /nfs/dbraw/zinc/70/70/28/560707028.db2.gz OLTHKSNCPFLKJP-UHFFFAOYSA-N 0 0 421.298 4.449 40 30 HIEBRN Cc1cc(C=Nn2c(=O)c3cc(Br)ccc3nc2C(C)(C)C)c(C)n1C ZINC000409289711 560707205 /nfs/dbraw/zinc/70/72/05/560707205.db2.gz ONPLKZFPKMLHRX-UHFFFAOYSA-N 0 0 415.335 4.294 40 30 HIEBRN CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(F)cc1 ZINC000409300910 560707893 /nfs/dbraw/zinc/70/78/93/560707893.db2.gz YTGBZKRKCZPRDJ-UHFFFAOYSA-N 0 0 402.267 4.478 40 30 HIEBRN CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(O)c1 ZINC000409326046 560710883 /nfs/dbraw/zinc/71/08/83/560710883.db2.gz FZCWROGRMUCBEJ-LBPRGKRZSA-N 0 0 400.276 4.260 40 30 HIEBRN Cc1cc(/C=C2\SC(=Nc3ccc(N4CCOCC4)cc3)N(C)C2=O)cc(C)c1O ZINC000409371964 560716924 /nfs/dbraw/zinc/71/69/24/560716924.db2.gz CMYYDYRLODHUHC-KWKLDLJFSA-N 0 0 423.538 4.079 40 30 HIEBRN C=CCc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc(OC)c1O ZINC000409404872 560722037 /nfs/dbraw/zinc/72/20/37/560722037.db2.gz RGRDGQYTLOMQCT-UHFFFAOYSA-N 0 0 411.461 4.388 40 30 HIEBRN C=CCOc1ccc(NC(=O)[C@@H]2CC(=O)N(c3cccc(C(F)(F)F)c3)C2)cc1 ZINC000103718704 560734340 /nfs/dbraw/zinc/73/43/40/560734340.db2.gz FPZUPDWKFLGWOC-CQSZACIVSA-N 0 0 404.388 4.262 40 30 HIEBRN COc1ccc(/C=N/c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)cc1 ZINC000005879956 560738743 /nfs/dbraw/zinc/73/87/43/560738743.db2.gz PHPRIAGBXUFFRA-LFVJCYFKSA-N 0 0 406.507 4.193 40 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/nfs/dbraw/zinc/42/21/64/569422164.db2.gz MXORHDHYYGQJCT-UHFFFAOYSA-N 0 0 409.877 4.392 40 30 HIEBRN NC(=O)COc1ccc(/C=N/c2ccc(Sc3ccc([N+](=O)[O-])cc3)cc2)cc1 ZINC000198080545 571048921 /nfs/dbraw/zinc/04/89/21/571048921.db2.gz CNSLOJWEUSCAEP-YDZHTSKRSA-N 0 0 407.451 4.361 40 30 HIEBRN COc1cccc2cc(-c3csc(N/N=C/c4ccc([N+](=O)[O-])cc4)n3)c(=O)oc21 ZINC000008834664 571309631 /nfs/dbraw/zinc/30/96/31/571309631.db2.gz NOMYRRPDTTYZKO-UFFVCSGVSA-N 0 0 422.422 4.279 40 30 HIEBRN Cc1nc(N)c(C#N)c(-c2cc3c(cc2Br)OCO3)c1-c1ccccc1 ZINC000408981553 571310818 /nfs/dbraw/zinc/31/08/18/571310818.db2.gz VRTHFNUMJOIFNI-UHFFFAOYSA-N 0 0 408.255 4.669 40 30 HIEBRN N#Cc1ccc(CN2C[C@@H](F)[C@@H](OCc3nc4cc(C(F)(F)F)ccc4[nH]3)C2)cc1 ZINC000096112247 291269147 /nfs/dbraw/zinc/26/91/47/291269147.db2.gz XNLBGWAPSBXQAA-APWZRJJASA-N 0 0 418.394 4.192 40 30 biogenic,in-vitro HIEBRN C#CCOc1ccc(/C=C2\SC(=S)N(Cc3ccc(C)cc3)C2=O)cc1OC ZINC000016292295 518321350 /nfs/dbraw/zinc/32/13/50/518321350.db2.gz AOIFJGKFPHRQKJ-MOSHPQCFSA-N 0 0 409.532 4.417 40 30 HIEBRN C=CCN1c2ccccc2[C@@]2(OCc3ccccc3N2C(=O)c2ccccc2F)C1=O ZINC000010157828 518879169 /nfs/dbraw/zinc/87/91/69/518879169.db2.gz SSGVMTIOHYHHJC-RUZDIDTESA-N 0 0 414.436 4.388 40 30 HIEBRN CC(C)(C)[C@@H]1CCc2c(C#N)c(NC(=O)COC(=O)c3ccc(C=O)cc3)sc2C1 ZINC000032124739 518944904 /nfs/dbraw/zinc/94/49/04/518944904.db2.gz ICMFJJSTPISAPC-MRXNPFEDSA-N 0 0 424.522 4.379 40 30 HIEBRN C=CCOC(=O)C1C(C)=Nc2nc3ccccc3n2[C@@H]1c1ccc(OCC)c(OC)c1 ZINC000020633403 518973913 /nfs/dbraw/zinc/97/39/13/518973913.db2.gz AMQWTVIIDJGPMU-JOCHJYFZSA-N 0 0 419.481 4.462 40 30 HIEBRN COc1ccc(-c2ccc(/C=N/NCc3ccc(OC)c(OC)c3)o2)c([N+](=O)[O-])c1 ZINC000020195908 523126496 /nfs/dbraw/zinc/12/64/96/523126496.db2.gz NZGSSYCFUSZZGS-YDZHTSKRSA-N 0 0 411.414 4.004 40 30 HIEBRN COc1ccccc1NC(=O)NCCCNc1nc2cc(C)cc(C)c2cc1C#N ZINC000020151182 524613248 /nfs/dbraw/zinc/61/32/48/524613248.db2.gz VVASTVAWPMRKES-UHFFFAOYSA-N 0 0 403.486 4.356 40 30 HIEBRN Cc1ccc(COc2nn(Cc3ccc(Br)cc3)c(N)c2C#N)c(C)c1 ZINC000225843746 524631749 /nfs/dbraw/zinc/63/17/49/524631749.db2.gz INEGSMQXIANGNJ-UHFFFAOYSA-N 0 0 411.303 4.344 40 30 HIEBRN COc1ccc([C@@H](C#N)NCCCCCCN[C@H](C#N)c2ccc(OC)cc2)cc1 ZINC000031870886 525115784 /nfs/dbraw/zinc/11/57/84/525115784.db2.gz NDJLUMWEIGSKMI-DNQXCXABSA-N 0 0 406.530 4.273 40 30 HIEBRN CSc1nc2n(n1)[C@H](c1cccc(Br)c1)C1C(=O)C[C@@H](C)CC1=N2 ZINC000022608384 526218009 /nfs/dbraw/zinc/21/80/09/526218009.db2.gz HWNNVSFVJOJAPH-BJOHPYRUSA-N 0 0 405.321 4.031 40 30 HIEBRN N#Cc1ccc(CN=Nc2nnc(N=NCc3ccc(C#N)cc3)c3ccccc32)cc1 ZINC000016525477 526586281 /nfs/dbraw/zinc/58/62/81/526586281.db2.gz VHTRADFHPDCFFT-DPCVLPDWSA-N 0 0 416.448 4.265 40 30 HIEBRN Nc1nc(N2CCCCC2)nc2c1[C@H](c1cccc(Cl)c1)C1=C(CCCC1=O)N2 ZINC000020673752 527554688 /nfs/dbraw/zinc/55/46/88/527554688.db2.gz OAJFACBWXCECHH-QGZVFWFLSA-N 0 0 409.921 4.267 40 30 HIEBRN COc1ccc2nc(NC(=O)C(=O)[C@@H](C#N)c3ccc(Cl)c(Cl)c3)sc2c1 ZINC000001617380 557276303 /nfs/dbraw/zinc/27/63/03/557276303.db2.gz ZHAWBQJIDJILLG-NSHDSACASA-N 0 0 420.277 4.427 40 30 HIEBRN C=CCOc1ccccc1/C=C1\SC(=O)N(CC(=O)Nc2cccc(C)c2)C1=O ZINC000408531233 557303212 /nfs/dbraw/zinc/30/32/12/557303212.db2.gz MMELRSBCNVTAIT-UYRXBGFRSA-N 0 0 408.479 4.235 40 30 HIEBRN C=CCn1c(Cc2cccc3ccccc32)nnc1SCC(=O)Nc1nccs1 ZINC000408560357 557458172 /nfs/dbraw/zinc/45/81/72/557458172.db2.gz GXSNZLAEEDXOJP-UHFFFAOYSA-N 0 0 421.551 4.395 40 30 HIEBRN C#CCOc1ccc([C@@H](C[N+](=O)[O-])Sc2nnc(C)n2-c2ccc(C)c(C)c2)cc1 ZINC000408567130 557465284 /nfs/dbraw/zinc/46/52/84/557465284.db2.gz GOLBFKUPMKSAIC-OAQYLSRUSA-N 0 0 422.510 4.315 40 30 HIEBRN C=CCOc1c(Br)cc(/C=N/OCc2ccccc2C#N)cc1OC ZINC000408592182 557505677 /nfs/dbraw/zinc/50/56/77/557505677.db2.gz LKPYVXOKRNFUKQ-WSDLNYQXSA-N 0 0 401.260 4.445 40 30 HIEBRN CN(C)c1ccc(/C=C2\S/C(=N\c3ccccc3Br)NC2=O)cc1 ZINC000005520014 557659433 /nfs/dbraw/zinc/65/94/33/557659433.db2.gz PIYWXXJYWPNFAP-WJDWOHSUSA-N 0 0 402.317 4.407 40 30 HIEBRN COc1cc(-c2nc3ccccn3c2/N=C/c2cc(OC)c(O)c(OC)c2)ccc1O ZINC000005634297 557665941 /nfs/dbraw/zinc/66/59/41/557665941.db2.gz OPUBZXOYEGOEKK-ZMOGYAJESA-N 0 0 419.437 4.189 40 30 HIEBRN Cc1[nH]c(=O)nc(NN=Cc2ccc(Cl)cc2)c1C(=O)Nc1ccc(Cl)cc1 ZINC000005813084 557676016 /nfs/dbraw/zinc/67/60/16/557676016.db2.gz NWOXODRDGLSXDB-LSHDLFTRSA-N 0 0 416.268 4.083 40 30 HIEBRN CCn1c2ccccc2nc1NN=Cc1cc(Br)c(OC)c(OC)c1 ZINC000408692897 557706658 /nfs/dbraw/zinc/70/66/58/557706658.db2.gz XXBHDPBCGLWFFL-RGVLZGJSSA-N 0 0 403.280 4.282 40 30 HIEBRN CCOC(=O)c1ccc(-c2ccc(C=C3C(=O)c4ccccc4C3=O)o2)c([N+](=O)[O-])c1 ZINC000408718424 557761086 /nfs/dbraw/zinc/76/10/86/557761086.db2.gz XEDBUWLQCZDMFU-UHFFFAOYSA-N 0 0 417.373 4.494 40 30 HIEBRN COc1ccc2c(c1)OCc1sc(/N=C/c3cc(OC)c(OC)c(OC)c3)nc1-2 ZINC000408722286 557769453 /nfs/dbraw/zinc/76/94/53/557769453.db2.gz GKDQXBIJSGAJQP-LSHDLFTRSA-N 0 0 412.467 4.488 40 30 HIEBRN CCOc1ccc(/C=N/N2C(=O)c3ccc4c5c(ccc(c53)C2=O)CC4)cc1OCC ZINC000408726042 557780420 /nfs/dbraw/zinc/78/04/20/557780420.db2.gz OHEWWSGNTLBTTP-VULFUBBASA-N 0 0 414.461 4.366 40 30 HIEBRN O=C(c1ccccc1)C1=C(c2ccccc2)NC(=S)N[C@H]1c1ccc([N+](=O)[O-])o1 ZINC000408730489 557791226 /nfs/dbraw/zinc/79/12/26/557791226.db2.gz GVTJMLWENGBJQH-IBGZPJMESA-N 0 0 405.435 4.001 40 30 HIEBRN O=c1nc(NN=Cc2cccc(Br)c2)n(-c2ccccc2)c2ccccc12 ZINC000408733544 557797772 /nfs/dbraw/zinc/79/77/72/557797772.db2.gz ZBXDSBQSEXLZNN-OEAKJJBVSA-N 0 0 419.282 4.428 40 30 HIEBRN Cc1ccc(/C=C2/SC(=Nc3ccccc3I)NC2=O)cc1 ZINC000408748661 557813230 /nfs/dbraw/zinc/81/32/30/557813230.db2.gz GCWGJLXHNQGSOM-XNTDXEJSSA-N 0 0 420.275 4.491 40 30 HIEBRN COc1ccc(CN/N=C/c2cc(C)n(-c3ccc(C)cc3[N+](=O)[O-])c2C)cc1OC ZINC000020196728 558345427 /nfs/dbraw/zinc/34/54/27/558345427.db2.gz BRXSYTZCJFXDAB-AFUMVMLFSA-N 0 0 422.485 4.452 40 30 HIEBRN Cc1ccc(S(=O)(=O)N/N=C\C23[C@H]4c5ccccc5C2c2ccccc2[C@H]43)cc1 ZINC000071785374 558808508 /nfs/dbraw/zinc/80/85/08/558808508.db2.gz COUAMXYFPQBXNB-LPMMLNSESA-N 0 0 400.503 4.286 40 30 HIEBRN C=CCNC(=O)[C@]1(Cc2ccccc2-c2ccccc2)CCCN(C(=O)[C@H]2C[C@@H]2C)C1 ZINC000072391222 558808966 /nfs/dbraw/zinc/80/89/66/558808966.db2.gz OIAKUFGOAZWXEY-PPNCUWOSSA-N 0 0 416.565 4.463 40 30 HIEBRN Cc1cccc(N=C2NC(=O)/C(=C/c3ccc(I)o3)S2)c1C ZINC000408757976 558811027 /nfs/dbraw/zinc/81/10/27/558811027.db2.gz FEMXVOMQGCMHID-JYRVWZFOSA-N 0 0 424.263 4.393 40 30 HIEBRN COc1ccc(-c2ccc(C#N)c(S[C@@H]3CC(=O)N(c4ccccc4)C3=O)n2)cc1 ZINC000261526678 558844578 /nfs/dbraw/zinc/84/45/78/558844578.db2.gz GOGJGACSSVZIQO-HXUWFJFHSA-N 0 0 415.474 4.053 40 30 HIEBRN N#Cc1c2c(sc1NC(=O)CSc1ncccn1)C[C@@H](c1ccccc1)CC2 ZINC000261526683 558844618 /nfs/dbraw/zinc/84/46/18/558844618.db2.gz GXFSEVKOVFEQET-HNNXBMFYSA-N 0 0 406.536 4.413 40 30 HIEBRN CC1(C)[C@H]2CC[C@]1(C(=O)Nc1ccc(C(F)(F)F)cc1)c1nc(C#N)c(C#N)nc12 ZINC000004727522 558923494 /nfs/dbraw/zinc/92/34/94/558923494.db2.gz UHCNCMWTVUSMPA-RNODOKPDSA-N 0 0 411.387 4.032 40 30 HIEBRN C=CCNC(=O)[C@H](c1ccccc1)N(Cc1ccccc1)C(=O)COc1ccccc1 ZINC000223364733 559119509 /nfs/dbraw/zinc/11/95/09/559119509.db2.gz FVCPHXCXQGMJIY-VWLOTQADSA-N 0 0 414.505 4.138 40 30 HIEBRN Fc1ccc(C=NN=C(NN=Cc2ccc(F)cc2)NN=Cc2ccc(F)cc2)cc1 ZINC000104392267 559160961 /nfs/dbraw/zinc/16/09/61/559160961.db2.gz ZHSVKJZFTZGSQU-VFDNOFHPSA-N 0 0 422.414 4.041 40 30 HIEBRN C=CCN(Cc1ccc(C(=O)N(CC)CC)cc1)S(=O)(=O)c1ccc(Cl)cc1 ZINC000224481166 559240764 /nfs/dbraw/zinc/24/07/64/559240764.db2.gz OMSAWLAJAVKHGM-UHFFFAOYSA-N 0 0 420.962 4.199 40 30 HIEBRN C=CCN(c1ccc(Br)c(Cl)c1)S(=O)(=O)c1ccc(OC)cc1 ZINC000224866185 559260737 /nfs/dbraw/zinc/26/07/37/559260737.db2.gz WDKRJWTTWOVUOX-UHFFFAOYSA-N 0 0 416.724 4.492 40 30 HIEBRN C=CCn1c(SCC(=O)Nc2ccccc2C)nc2sc3c(c2c1=O)CCC3 ZINC000000784798 559279319 /nfs/dbraw/zinc/27/93/19/559279319.db2.gz HHRZMLJHNOYEMD-UHFFFAOYSA-N 0 0 411.552 4.172 40 30 HIEBRN C=CCn1c(COc2ccc(CC)cc2)nnc1SCC(=O)Nc1ccccc1 ZINC000006356333 560558188 /nfs/dbraw/zinc/55/81/88/560558188.db2.gz DWOQSZQWZWWMFW-UHFFFAOYSA-N 0 0 408.527 4.336 40 30 HIEBRN Cc1cccc(C)c1NC(=O)CSc1nc2cc3c(cc2cc1C#N)OCCO3 ZINC000001354977 560577308 /nfs/dbraw/zinc/57/73/08/560577308.db2.gz NFZJEJOSVOFHLK-UHFFFAOYSA-N 0 0 405.479 4.225 40 30 HIEBRN Cc1ccc2nc(SCC(=O)Nc3nnc(C(F)(F)F)s3)c(C#N)cc2c1 ZINC000004125437 560598858 /nfs/dbraw/zinc/59/88/58/560598858.db2.gz CXTPRTIVQYYCCK-UHFFFAOYSA-N 0 0 409.418 4.016 40 30 HIEBRN N#CC1(C#N)[C@H]2C=Cc3ccccc3N2[C@@H](C(=O)c2ccccc2)[C@H]1c1cccnc1 ZINC000004797285 560608833 /nfs/dbraw/zinc/60/88/33/560608833.db2.gz FWYZPEJXKRUYAS-WXFUMESZSA-N 0 0 402.457 4.366 40 30 HIEBRN COc1ccc(OC)c(NC(=O)CSc2nc3c(C)ccc(C)c3cc2C#N)c1 ZINC000004876133 560614496 /nfs/dbraw/zinc/61/44/96/560614496.db2.gz IAZIORFFURIHSV-UHFFFAOYSA-N 0 0 407.495 4.471 40 30 HIEBRN COc1ccccc1NC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(O)cc1 ZINC000004993306 560619497 /nfs/dbraw/zinc/61/94/97/560619497.db2.gz KTGDQVNBWXEJII-QFIPXVFZSA-N 0 0 404.466 4.007 40 30 HIEBRN COc1cccc([C@H]2C(C(=O)Nc3ccc(C)cn3)=C(C)NC3=C2C(=O)C[C@@H](C)C3)c1 ZINC000005433016 560626244 /nfs/dbraw/zinc/62/62/44/560626244.db2.gz POAUWOIOHHPANO-WNSKOXEYSA-N 0 0 417.509 4.251 40 30 HIEBRN CCOc1cc(C=NN2C(=S)N=NC2CC)ccc1OCc1cccc(F)c1 ZINC000408863909 560648280 /nfs/dbraw/zinc/64/82/80/560648280.db2.gz RAXWPKIKKCRFRQ-WSDLNYQXSA-N 0 0 400.479 4.128 40 30 HIEBRN C=CCOc1ccc(/C=C2\C(=O)N(c3ccc(OC)cc3)C(C)=C2C(=O)OC)cc1 ZINC000408895174 560650628 /nfs/dbraw/zinc/65/06/28/560650628.db2.gz UDKGFBUHWRVPPZ-QNGOZBTKSA-N 0 0 405.450 4.137 40 30 HIEBRN C=CCOc1cccc(/C=C2\C(=O)N(Cc3ccc(OC)cc3)C(C)=C2C(=O)OC)c1 ZINC000408891718 560650850 /nfs/dbraw/zinc/65/08/50/560650850.db2.gz BYVNPKGRIZBQSC-JCMHNJIXSA-N 0 0 419.477 4.133 40 30 HIEBRN COc1cccc(C=NNc2ccc([N+](=O)[O-])cc2)c1OCC(=O)Nc1ccccc1 ZINC000408908123 560652668 /nfs/dbraw/zinc/65/26/68/560652668.db2.gz BALLJWPXUDDQHI-UCQKPKSFSA-N 0 0 420.425 4.067 40 30 HIEBRN COc1ccc([N+](=O)[O-])cc1-n1c(C)cc(C=NNc2ccc([N+](=O)[O-])cc2)c1C ZINC000408908441 560652734 /nfs/dbraw/zinc/65/27/34/560652734.db2.gz CMUSPIAVKLHLRG-MTJSOVHGSA-N 0 0 409.402 4.365 40 30 HIEBRN C#CCOc1c(Cl)cc(C=NNc2ccc([N+](=O)[O-])cc2)cc1Br ZINC000408909997 560652983 /nfs/dbraw/zinc/65/29/83/560652983.db2.gz ILMHRMFRYJONRS-GRSHGNNSSA-N 0 0 408.639 4.469 40 30 HIEBRN C#CCN1C(=O)S/C(=C/c2cn(Cc3cccc([N+](=O)[O-])c3)c3ccccc23)C1=O ZINC000408916273 560654203 /nfs/dbraw/zinc/65/42/03/560654203.db2.gz ATPYJGOLUPGFII-UDWIEESQSA-N 0 0 417.446 4.267 40 30 HIEBRN CC(C)(C)[C@@]1(O)C=C(C(F)(F)C(F)(F)C(F)(F)F)NN1C(=O)c1ccccc1 ZINC000408927981 560655077 /nfs/dbraw/zinc/65/50/77/560655077.db2.gz ZEJHPRZXIVIHFT-AWEZNQCLSA-N 0 0 414.321 4.456 40 30 HIEBRN CCOc1cc(/C=N/c2ccc(N3CCOCC3)cc2)c(Br)cc1O ZINC000408931248 560655683 /nfs/dbraw/zinc/65/56/83/560655683.db2.gz IXYAVHSXWIFRCG-FYJGNVAPSA-N 0 0 405.292 4.141 40 30 HIEBRN CCOc1ccc(N=C2NC(=O)/C(=C\c3cc4c(cc3OCC)OCO4)S2)cc1 ZINC000408951044 560656751 /nfs/dbraw/zinc/65/67/51/560656751.db2.gz HNQBGYWPFPIVSZ-VXLYETTFSA-N 0 0 412.467 4.104 40 30 HIEBRN CCOc1ccc(N=C2NC(=O)/C(=C\c3cc(Cl)cc(OC)c3O)S2)cc1 ZINC000408951893 560656944 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HQHPVQYQDZHLKI-UHFFFAOYSA-N 0 0 422.554 4.411 40 30 HIEBRN C=CCOc1ccc(Br)cc1CN=Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000014408784 560845636 /nfs/dbraw/zinc/84/56/36/560845636.db2.gz QJPXUXSEERQWLG-VCHYOVAHSA-N 0 0 421.207 4.276 40 30 HIEBRN CCC(=O)NC(=S)Nc1ccc(/N=C/c2cc(C)cc(Br)c2O)cc1 ZINC000017092103 560866812 /nfs/dbraw/zinc/86/68/12/560866812.db2.gz CADHKVIKFMONQW-KEBDBYFISA-N 0 0 420.332 4.437 40 30 HIEBRN COc1ccc(NC2=C(C(C)=O)[C@@H](c3ccc(OC)cc3)[C@H](C(C)=O)[C@](C)(O)C2)cc1 ZINC000004182729 560893550 /nfs/dbraw/zinc/89/35/50/560893550.db2.gz MSTZTORQVACHGQ-DSNGMDLFSA-N 0 0 423.509 4.103 40 30 HIEBRN CCOc1cc([C@H]2Nc3ccccc3NC3=C2C(=O)[C@@H](C(=O)OC)[C@H](C)C3)ccc1O ZINC000004189446 560893793 /nfs/dbraw/zinc/89/37/93/560893793.db2.gz CFFSWIJKYJMZAO-ZTHZXAOBSA-N 0 0 422.481 4.022 40 30 HIEBRN COc1ccccc1CN/N=C/c1ccc(OCc2ccc([N+](=O)[O-])cc2)c(OC)c1 ZINC000020761496 568458194 /nfs/dbraw/zinc/45/81/94/568458194.db2.gz RHQYSBDESCCWPN-ZVHZXABRSA-N 0 0 421.453 4.315 40 30 HIEBRN C=CCOc1c(Br)cc(/C=C2\SC(=S)N(CC)C2=O)cc1OC ZINC000209642324 568470694 /nfs/dbraw/zinc/47/06/94/568470694.db2.gz CTCARTZOUMJUPD-LCYFTJDESA-N 0 0 414.346 4.244 40 30 HIEBRN CCNC(=S)N/N=C/c1cc(Cl)c(OCc2ccccc2Cl)c(OC)c1 ZINC000058823364 568699908 /nfs/dbraw/zinc/69/99/08/568699908.db2.gz UJUXKGOPCDRSNU-LSHDLFTRSA-N 0 0 412.342 4.399 40 30 HIEBRN Cc1cc(C)cc(/N=C2\NC(=O)/C(=C/c3ccc(I)o3)S2)c1 ZINC000059426758 568706563 /nfs/dbraw/zinc/70/65/63/568706563.db2.gz CIUGYNFBTVWOFU-JYRVWZFOSA-N 0 0 424.263 4.393 40 30 HIEBRN O=c1c2c3c(sc2ncn1/N=C/c1ccc(-c2ccccc2[N+](=O)[O-])o1)CCCC3 ZINC000059433772 568706820 /nfs/dbraw/zinc/70/68/20/568706820.db2.gz YRZJVWLCBQOYHP-FOKLQQMPSA-N 0 0 420.450 4.387 40 30 HIEBRN Cc1cc(C)c(CN=Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)c(C)c1 ZINC000059514432 568708666 /nfs/dbraw/zinc/70/86/66/568708666.db2.gz SBPIVJISRINTGG-LFVJCYFKSA-N 0 0 407.566 4.223 40 30 HIEBRN CCOC(=O)c1ccc(NC(=O)CSc2nc3ccc(OC)cc3cc2C#N)cc1 ZINC000000917553 568750072 /nfs/dbraw/zinc/75/00/72/568750072.db2.gz KFYGTTOIJVLEFH-UHFFFAOYSA-N 0 0 421.478 4.023 40 30 HIEBRN CC(C)Cc1nnc(/N=C2/S/C(=C\C3=Cc4ccccc4OC3)C(=O)N2C)s1 ZINC000256055937 568774932 /nfs/dbraw/zinc/77/49/32/568774932.db2.gz ZVGCQSGLTSIIQB-KBCROIKQSA-N 0 0 412.540 4.289 40 30 HIEBRN CC(=O)Oc1ccc(NC(=O)C2(c3ccc([N+](=O)[O-])cc3)CCCCC2)cc1C#N ZINC000225757886 568780737 /nfs/dbraw/zinc/78/07/37/568780737.db2.gz QNAFAKRPRBJQFD-UHFFFAOYSA-N 0 0 407.426 4.232 40 30 HIEBRN COc1cc2cc(C#N)c(SCC(=O)N3c4ccccc4C[C@@H]3C)nc2cc1OC ZINC000034791610 568827369 /nfs/dbraw/zinc/82/73/69/568827369.db2.gz XWGQYLNFAQSYMJ-AWEZNQCLSA-N 0 0 419.506 4.194 40 30 HIEBRN CCOC[C@@]1(C#N)[C@H](c2cccc(Cl)c2)[C@@H]1S(=O)(=O)c1ccc(Cl)cc1 ZINC000218498826 568879020 /nfs/dbraw/zinc/87/90/20/568879020.db2.gz AXGRQVBVMOVQIA-QYZOEREBSA-N 0 0 410.322 4.480 40 30 HIEBRN C=CCNC(=O)[C@@]1(Cc2cccc(-c3cccnc3)c2)CCCN(C(=O)C(C)(C)C)C1 ZINC000072391244 568920110 /nfs/dbraw/zinc/92/01/10/568920110.db2.gz SCHBEGNLRXLRAW-AREMUKBSSA-N 0 0 419.569 4.248 40 30 HIEBRN COc1ccc(C=NN2C(=S)N=NC2c2ccc(C)cc2)cc1Br ZINC000006032852 568936703 /nfs/dbraw/zinc/93/67/03/568936703.db2.gz QXVIBSRGSSWZKX-GRSHGNNSSA-N 0 0 403.305 4.196 40 30 HIEBRN C=CCn1c(SCC(=O)N[C@H]2CCC[C@@H](C)[C@@H]2C)nc2cc(Cl)ccc2c1=O ZINC000103356499 568967822 /nfs/dbraw/zinc/96/78/22/568967822.db2.gz MMURDXBMNQFPOY-KEYYUXOJSA-N 0 0 419.978 4.269 40 30 HIEBRN C=CCn1c(SCC(=O)Nc2ccc(C(=O)OCC)cc2)nnc1-c1ccccc1 ZINC000009448708 568986691 /nfs/dbraw/zinc/98/66/91/568986691.db2.gz UAPGDYVWNISVML-UHFFFAOYSA-N 0 0 422.510 4.039 40 30 HIEBRN C=CCOc1cccc(NC(=O)[C@@H](CC)N(c2ccc(Cl)cc2)S(C)(=O)=O)c1 ZINC000013714876 569000732 /nfs/dbraw/zinc/00/07/32/569000732.db2.gz PSZHKWROVHVRFI-LJQANCHMSA-N 0 0 422.934 4.088 40 30 HIEBRN C=CCOc1cccc(NC(=O)[C@H](CC)N(c2cccc(Cl)c2)S(C)(=O)=O)c1 ZINC000013712716 569000880 /nfs/dbraw/zinc/00/08/80/569000880.db2.gz QYCNNRCMFLYVQT-IBGZPJMESA-N 0 0 422.934 4.088 40 30 HIEBRN C=CCNC(=O)[C@@]1(Cc2ccc(-c3cccs3)cc2)CCCN(C(=O)C2CC2)C1 ZINC000019015679 569017746 /nfs/dbraw/zinc/01/77/46/569017746.db2.gz OVAKJQBEWDAQTJ-XMMPIXPASA-N 0 0 408.567 4.279 40 30 HIEBRN Cc1ccc2nc(NCCCNS(=O)(=O)c3c(C)cc(C)cc3C)c(C#N)cc2c1 ZINC000035313091 569030964 /nfs/dbraw/zinc/03/09/64/569030964.db2.gz NBDZYYWDAZUKDN-UHFFFAOYSA-N 0 0 422.554 4.121 40 30 HIEBRN N#Cc1c(N)c(C#N)c(-c2ccc(Cl)cc2Cl)c2c1CCC1(C2)OCCO1 ZINC000016385115 569040198 /nfs/dbraw/zinc/04/01/98/569040198.db2.gz WLBYRQZOFCZEOC-UHFFFAOYSA-N 0 0 400.265 4.218 40 30 HIEBRN Cc1cccc(NC(=O)C(N=Nc2ccc3c(c2)OCCO3)C(=O)c2ccccc2)c1 ZINC000102972170 569042315 /nfs/dbraw/zinc/04/23/15/569042315.db2.gz CWJFTXIICRHNOG-HPNDGRJYSA-N 0 0 415.449 4.056 40 30 HIEBRN Cc1cccc(N(C)S(=O)(=O)c2csc(C(=O)Nc3ccccc3C#N)c2)c1 ZINC000006681248 569089226 /nfs/dbraw/zinc/08/92/26/569089226.db2.gz RHQJCQNABMDSNT-UHFFFAOYSA-N 0 0 411.508 4.006 40 30 HIEBRN Cc1ccc(C(=O)NC(=S)Nc2sc3c(c2C#N)CC[C@@H](C)C3)cc1[N+](=O)[O-] ZINC000017089946 569273994 /nfs/dbraw/zinc/27/39/94/569273994.db2.gz UHLPWXGMROIAPN-SNVBAGLBSA-N 0 0 414.512 4.088 40 30 HIEBRN C=CCNC(=O)[C@]1(Cc2ccccc2-c2cccc(C)c2)CCN(C(=O)[C@@H]2C[C@H]2C)C1 ZINC000019235452 569345256 /nfs/dbraw/zinc/34/52/56/569345256.db2.gz YZYRSTLMOYIHQZ-SGGJORCASA-N 0 0 416.565 4.381 40 30 HIEBRN CCOc1cc(/C=N/NS(=O)(=O)c2ccc(C)cc2)ccc1OCc1ccccc1 ZINC000020233523 569349533 /nfs/dbraw/zinc/34/95/33/569349533.db2.gz IOLIRWZAQBMGHV-LFVJCYFKSA-N 0 0 424.522 4.285 40 30 HIEBRN Cc1ccc(S(=O)(=O)N/N=C/c2cn(Cc3ccc(F)cc3)c3ccccc23)cc1 ZINC000033783233 569362453 /nfs/dbraw/zinc/36/24/53/569362453.db2.gz KUTPEGNJPVYYQL-AFUMVMLFSA-N 0 0 421.497 4.450 40 30 HIEBRN CCNC(=S)N/N=C/c1c(OCc2ccc([N+](=O)[O-])cc2)ccc2ccccc21 ZINC000033701749 569362458 /nfs/dbraw/zinc/36/24/58/569362458.db2.gz PBZRYYVKZZKIOG-YDZHTSKRSA-N 0 0 408.483 4.145 40 30 HIEBRN COc1cc(/C=N\OCC(=O)Nc2ccccc2)ccc1OCc1ccc(F)cc1 ZINC000034863980 569362584 /nfs/dbraw/zinc/36/25/84/569362584.db2.gz MXEUMHFBFGIJPA-QFEZKATASA-N 0 0 408.429 4.403 40 30 HIEBRN Cc1ccc(/N=C2/NC(=O)/C(=C/c3ccccc3I)S2)cc1 ZINC000108240743 569362958 /nfs/dbraw/zinc/36/29/58/569362958.db2.gz UCBAYUHGFJKYGG-GDNBJRDFSA-N 0 0 420.275 4.491 40 30 HIEBRN C=CCOc1c(Cl)cc(/C=c2\sc3nc4ccccc4n3c2=O)cc1Cl ZINC000137981349 569363097 /nfs/dbraw/zinc/36/30/97/569363097.db2.gz KTDBKZXACFDYEA-YBEGLDIGSA-N 0 0 403.290 4.329 40 30 HIEBRN CCN(CC)c1ccc(/N=C/c2cn(CC(=O)N3CCOCC3)c3ccccc23)cc1 ZINC000165026913 569363193 /nfs/dbraw/zinc/36/31/93/569363193.db2.gz TVCGJTYJPOKJSP-YZSQISJMSA-N 0 0 418.541 4.097 40 30 HIEBRN CCOC(=O)c1ccc(NC(=O)CSc2nc3ccc(C)cc3cc2C#N)cc1 ZINC000000649424 569383935 /nfs/dbraw/zinc/38/39/35/569383935.db2.gz QZOVOCZXHDTJLS-UHFFFAOYSA-N 0 0 405.479 4.322 40 30 HIEBRN CCOC[C@@]1(C#N)[C@H](S(=O)(=O)c2ccc(Cl)cc2)[C@H]1c1cccc(Cl)c1 ZINC000252513928 569387842 /nfs/dbraw/zinc/38/78/42/569387842.db2.gz AXGRQVBVMOVQIA-GUDVDZBRSA-N 0 0 410.322 4.480 40 30 HIEBRN N#Cc1cccc(Nc2cc(-c3cccc(OC(F)(F)F)c3)nc(NC3CC3)n2)c1 ZINC000329050680 569424149 /nfs/dbraw/zinc/42/41/49/569424149.db2.gz UUMFUKDBZJALHI-UHFFFAOYSA-N 0 0 411.387 4.076 40 30 HIEBRN COc1cc(Br)c(-c2c(C#N)c(N)ncc2-c2ccccc2)cc1OC ZINC000408978474 571310796 /nfs/dbraw/zinc/31/07/96/571310796.db2.gz IPWKUBDKSBWASK-UHFFFAOYSA-N 0 0 410.271 4.649 40 30 HIEBRN N#Cc1ccc(CN2C[C@@H]3C[C@H]2C(=O)N(Cc2ccccc2)c2ccccc2O3)cc1 ZINC000096111777 291269132 /nfs/dbraw/zinc/26/91/32/291269132.db2.gz UGGNMQBPCPWDST-UPVQGACJSA-N 0 0 409.489 4.127 40 30 biogenic,in-vitro HIEBRN C=CCNC(=O)[C@]1(Cc2ccc(-c3ccccc3F)cc2)CCCN(C(=O)C2CC2)C1 ZINC000019015675 518931364 /nfs/dbraw/zinc/93/13/64/518931364.db2.gz USQXBLBPLZHEPI-SANMLTNESA-N 0 0 420.528 4.356 40 30 HIEBRN C=CCOC(=O)C1C(C)=Nc2nc3ccccc3n2[C@@H]1c1cccc(OC)c1OC ZINC000020633259 518973320 /nfs/dbraw/zinc/97/33/20/518973320.db2.gz XZBMMHQRLOAWEQ-HXUWFJFHSA-N 0 0 405.454 4.072 40 30 HIEBRN C=CCOC(=O)C1C(C)=Nc2nc3ccccc3n2[C@H]1c1cc(OC)ccc1OC ZINC000020633256 518973530 /nfs/dbraw/zinc/97/35/30/518973530.db2.gz UYYWSBOFMJOSBR-NRFANRHFSA-N 0 0 405.454 4.072 40 30 HIEBRN C=CCOc1ccc(NC(=O)C2(C)COC(c3cccc(C(F)(F)F)c3)OC2)cn1 ZINC000225920760 519037532 /nfs/dbraw/zinc/03/75/32/519037532.db2.gz KEUUDTSSHAQZBZ-UHFFFAOYSA-N 0 0 422.403 4.356 40 30 HIEBRN C=CCOc1cccc(NS(=O)(=O)c2ccc(SC)c(NC(=O)C(C)C)c2)c1 ZINC000225818842 519058738 /nfs/dbraw/zinc/05/87/38/519058738.db2.gz MFNCVMHTKWLTPY-UHFFFAOYSA-N 0 0 420.556 4.369 40 30 HIEBRN CCSc1nc2n(n1)[C@H](c1cccc(Br)c1)C1C(=O)C[C@H](C)CC1=N2 ZINC000022608549 521785609 /nfs/dbraw/zinc/78/56/09/521785609.db2.gz QXCMKDXLEIKKNW-QLJPJBMISA-N 0 0 419.348 4.421 40 30 HIEBRN COc1ccc(CN/N=C/c2ccc(OCc3ccccc3C#N)cc2)cc1OC ZINC000020195728 524017921 /nfs/dbraw/zinc/01/79/21/524017921.db2.gz WAEWCGKVDLLTFZ-CVKSISIWSA-N 0 0 401.466 4.278 40 30 HIEBRN Cc1cccc(NC(=O)C2=C(C)NC3=C(C(=O)C[C@H](C)C3)[C@H]2c2cccc(F)c2)n1 ZINC000026456745 524583622 /nfs/dbraw/zinc/58/36/22/524583622.db2.gz TXEVVKRLZAVFHZ-DMZKTXOQSA-N 0 0 405.473 4.382 40 30 HIEBRN C=CCOc1c(/C=C2\SC(=O)N(Cc3ccccc3C#N)C2=O)cccc1OC ZINC000408534033 557319299 /nfs/dbraw/zinc/31/92/99/557319299.db2.gz SBQWXTZQHZPIIU-UNOMPAQXSA-N 0 0 406.463 4.368 40 30 HIEBRN O=C(COc1ccc(/C=N/OCc2cccc([N+](=O)[O-])c2)cc1)Nc1ccc(F)cc1 ZINC000408589679 557497860 /nfs/dbraw/zinc/49/78/60/557497860.db2.gz FKFBVAAVBAMREM-ZMOGYAJESA-N 0 0 423.400 4.302 40 30 HIEBRN COc1cc([N+](=O)[O-])ccc1-n1c(C)cc(/C=N/OCc2cccc([N+](=O)[O-])c2)c1C ZINC000408592622 557506214 /nfs/dbraw/zinc/50/62/14/557506214.db2.gz MZGJHKWSJBQCOS-WSDLNYQXSA-N 0 0 424.413 4.470 40 30 HIEBRN O=C(c1ccccc1)C1=C(c2ccccc2)NC(=S)N[C@@H]1c1ccc2c(c1)OCO2 ZINC000408731438 557795252 /nfs/dbraw/zinc/79/52/52/557795252.db2.gz MOPCOQHTRKJYFC-JOCHJYFZSA-N 0 0 414.486 4.228 40 30 HIEBRN CC1=NN(c2ccccc2)C(=O)C1=CNc1ccc(I)cc1 ZINC000408739508 557805455 /nfs/dbraw/zinc/80/54/55/557805455.db2.gz CHZIOJZATBCVNS-ZVCOJXFSSA-N 0 0 403.223 4.032 40 30 HIEBRN CN(C)c1ccc(/C=C2\SC(=Nc3cccc(Br)c3)NC2=O)cc1 ZINC000408740884 557806584 /nfs/dbraw/zinc/80/65/84/557806584.db2.gz IWTNVANTPBBQRY-YBEGLDIGSA-N 0 0 402.317 4.407 40 30 HIEBRN CC(C)c1ccc(/C=N/n2c(-c3ccc(O)c(C(N)=O)c3)cs/c2=N\C2CC2)cc1 ZINC000013095890 558512954 /nfs/dbraw/zinc/51/29/54/558512954.db2.gz AJCBUPHAEPPBGH-KZHFWBEPSA-N 0 0 420.538 4.090 40 30 HIEBRN CO[C@]1(/C(C)=N/O)[C@H](O)C[C@H]2[C@@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000118918647 558545660 /nfs/dbraw/zinc/54/56/60/558545660.db2.gz FRVKEWVTLSYVMG-BCBMCODGSA-N 0 0 419.562 4.087 40 30 HIEBRN CN/N=C(/CC[NH+]1CCCC1)C[C@H](c1ccccc1)c1c([O-])c2ccccc2oc1=O ZINC000031841656 558752938 /nfs/dbraw/zinc/75/29/38/558752938.db2.gz AYJVPGABEZOFAX-OSWZSTQVSA-N 0 0 419.525 4.082 40 30 HIEBRN C/C(=N\N)[C@H](C[NH+]1CCCCC1)[C@@H](c1ccccc1)c1c([O-])c2ccccc2oc1=O ZINC000031841706 558753018 /nfs/dbraw/zinc/75/30/18/558753018.db2.gz WROAEXIOBUXXSI-ZGFSKAJUSA-N 0 0 419.525 4.067 40 30 HIEBRN Cc1ccc(S(=O)(=O)N=C2Nc3ccc(Cl)cc3[C@H](c3ccccc3)N2)cc1 ZINC000016309063 558784835 /nfs/dbraw/zinc/78/48/35/558784835.db2.gz QMADYPCIVBSICM-FQEVSTJZSA-N 0 0 411.914 4.498 40 30 HIEBRN C=CCn1c2nnc(SCCOc3ccc(Cl)cc3)n2c2ccccc2c1=O ZINC000003542516 558825629 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C=C(C)CN1c2cccnc2-n2cccc2[C@]12CCN(C(=O)c1cccc(OC)c1)C2 ZINC000585106707 559028989 /nfs/dbraw/zinc/02/89/89/559028989.db2.gz GESBQALUPVINOR-RUZDIDTESA-N 0 0 414.509 4.018 40 30 HIEBRN C=CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)Cc1ccccc1 ZINC000223061747 559078370 /nfs/dbraw/zinc/07/83/70/559078370.db2.gz QQINLNAZOPNHNJ-RUZDIDTESA-N 0 0 412.533 4.171 40 30 HIEBRN CN(C)/C=N/c1cnc([C@H](NC(=O)c2ccccc2)C(Cl)(Cl)Cl)s1 ZINC000096305390 559108966 /nfs/dbraw/zinc/10/89/66/559108966.db2.gz HNPRIXYVMBGPJH-AHURVMIPSA-N 0 0 405.738 4.206 40 30 HIEBRN CN(C)/C=N/c1cnc([C@@H](NC(=O)c2ccccc2)C(Cl)(Cl)Cl)s1 ZINC000096305391 559108997 /nfs/dbraw/zinc/10/89/97/559108997.db2.gz HNPRIXYVMBGPJH-IDTCLIEOSA-N 0 0 405.738 4.206 40 30 HIEBRN C=CCn1c(Cc2ccc(OC)cc2)nnc1SCC(=O)Nc1ccc(C)cc1 ZINC000014091826 559150130 /nfs/dbraw/zinc/15/01/30/559150130.db2.gz ZMVXKHVYMJISPH-UHFFFAOYSA-N 0 0 408.527 4.103 40 30 HIEBRN C=CCN(c1ccc(C(=O)Nc2cccc(OC)c2)cc1)S(=O)(=O)c1ccccc1 ZINC000224370320 559229518 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C=CCOc1ccc(C=C2SC(=N)C(c3nnc(CC)s3)=C2[O-])cc1OC ZINC000137281021 559291320 /nfs/dbraw/zinc/29/13/20/559291320.db2.gz VQUWGDQQCUALQB-KZEIVDJJSA-N 0 0 401.513 4.092 40 30 HIEBRN CC1=C(C(=O)Nc2ccccn2)[C@H](c2ccc(N(C)C)cc2)C2=C(C[C@H](C)CC2=O)N1 ZINC000004386943 560605560 /nfs/dbraw/zinc/60/55/60/560605560.db2.gz PCROMNAQUTYGCC-WNSKOXEYSA-N 0 0 416.525 4.000 40 30 HIEBRN COc1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2Cc2ccccc2)cc1OC ZINC000004541148 560607240 /nfs/dbraw/zinc/60/72/40/560607240.db2.gz VCYPCGJXLSDCMD-OAQYLSRUSA-N 0 0 419.433 4.075 40 30 HIEBRN N#CC1(C#N)[C@H]2C=Cc3ccccc3N2[C@H](C(=O)c2ccccc2)[C@@H]1c1cccnc1 ZINC000004797283 560608829 /nfs/dbraw/zinc/60/88/29/560608829.db2.gz FWYZPEJXKRUYAS-SGNDLWITSA-N 0 0 402.457 4.366 40 30 HIEBRN COc1cccc([C@H]2C(C(=O)Nc3cccc(C)n3)=C(C)NC3=C2C(=O)C[C@@H](C)C3)c1 ZINC000004831851 560609152 /nfs/dbraw/zinc/60/91/52/560609152.db2.gz PLSTVYFMDHSYJD-PSLXWICFSA-N 0 0 417.509 4.251 40 30 HIEBRN COc1ccc([C@H]2CC(=O)N(c3ccccc3)C3=C2C(=O)CCC3)c(OC)c1OC 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COCCN1C(=O)/C(=C/c2cc(Cl)ccc2O)S/C1=N\c1ccc(OC)cc1 ZINC000408943798 560656659 /nfs/dbraw/zinc/65/66/59/560656659.db2.gz YZDQEHCKBZTWQQ-JLZFKDTQSA-N 0 0 418.902 4.305 40 30 HIEBRN COc1ccc(N=C2NC(=O)/C(=C\c3cccn3-c3ccc([N+](=O)[O-])cc3)S2)cc1 ZINC000408967829 560659442 /nfs/dbraw/zinc/65/94/42/560659442.db2.gz XNHFHMVUFWUNMC-CPNJWEJPSA-N 0 0 420.450 4.286 40 30 HIEBRN C#CCOc1ccc(/C=C2\C(=O)N(c3ccccc3)N=C2C(F)(F)F)cc1OC ZINC000408971461 560659794 /nfs/dbraw/zinc/65/97/94/560659794.db2.gz OTNQXLJKULKSGK-VBKFSLOCSA-N 0 0 400.356 4.056 40 30 HIEBRN Cc1ccc(C(=O)N2NC(C(F)(F)C(F)(F)C(F)(F)F)=C[C@@]2(O)C(C)(C)C)o1 ZINC000409001058 560663899 /nfs/dbraw/zinc/66/38/99/560663899.db2.gz GHFUQZPDOUALKV-CYBMUJFWSA-N 0 0 418.309 4.358 40 30 HIEBRN C#CCOc1ccc(/C=C2\SC(=O)N(CCc3ccccc3)C2=O)cc1OCC ZINC000409006736 560664639 /nfs/dbraw/zinc/66/46/39/560664639.db2.gz LBJGREPVQXBLNJ-PGMHBOJBSA-N 0 0 407.491 4.376 40 30 HIEBRN C=CCN1C(=O)S/C(=C/c2cc(Br)c(OCC)c(OCC)c2)C1=O ZINC000409067133 560672446 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C=CCN1C(=O)/C(=C/c2ccc(-c3cc(Cl)ccc3Cl)o2)C(=O)NC1=S ZINC000222141209 569363378 /nfs/dbraw/zinc/36/33/78/569363378.db2.gz ZFIWBENAQJKTKA-UKTHLTGXSA-N 0 0 407.278 4.066 40 30 HIEBRN Cc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@H](c4ccc(C#N)cc4)[C@@H]3C2=O)c(C)c1 ZINC000009346330 569392459 /nfs/dbraw/zinc/39/24/59/569392459.db2.gz HPYXJYJECHFNPV-VXNXHJTFSA-N 0 0 423.472 4.226 40 30 HIEBRN CCCCn1cc(CN2CCC[C@H]2c2cccc(Nc3ncc(C#N)s3)n2)c(C)n1 ZINC000585294583 571307346 /nfs/dbraw/zinc/30/73/46/571307346.db2.gz SDTUNDQYPAEWQH-FQEVSTJZSA-N 0 0 421.574 4.796 40 30 HIEBRN CC(=O)O[C@H]1CC[C@@]2(C)[C@H](CC[C@H]3C4=CC[C@H](COS(C)(=O)=O)[C@@]4(C)CC[C@@H]32)C1 ZINC000004104869 290685057 /nfs/dbraw/zinc/68/50/57/290685057.db2.gz SBINUGUVXWZQRO-DVWPCDKSSA-N 0 0 424.603 4.473 40 30 biogenic,in-vitro HIEBRN C=CCN(c1ccc(Br)c(C)c1)S(=O)(=O)c1ccc(NC(C)=O)cc1 ZINC000224897134 518804387 /nfs/dbraw/zinc/80/43/87/518804387.db2.gz FERBWURMQGHCGJ-UHFFFAOYSA-N 0 0 423.332 4.097 40 30 HIEBRN 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/nfs/dbraw/zinc/38/65/70/569386570.db2.gz FRAANGGWVQVISC-UNOMPAQXSA-N 0 0 421.522 4.004 40 30 HIEBRN CC1=C[C@@H](CNC(=O)c2ccc(C#N)cc2)[C@H](C(C)C)C[C@H]1CC(=O)N1CCCC1 ZINC000030881563 291262455 /nfs/dbraw/zinc/26/24/55/291262455.db2.gz MBTHXFVTPZVMBZ-VABKMULXSA-N 0 0 407.558 4.155 40 30 biogenic,in-vitro HIEBRN Cc1nn(-c2ccccc2[N+](=O)[O-])c(C)c1[C@@H]1C=C[C@@H]([NH2+]Cc2cccc(C#N)c2)C1 ZINC000008636099 291268527 /nfs/dbraw/zinc/26/85/27/291268527.db2.gz KZUCZGSLYASLJZ-NHCUHLMSSA-N 0 0 413.481 4.471 40 30 biogenic,in-vitro HIEBRN N#Cc1cccc(NC(=O)N2C[C@H]3C[C@@H](C2)Cn2c(=O)ccc(-c4ccccc4)c23)c1 ZINC000004258794 291269118 /nfs/dbraw/zinc/26/91/18/291269118.db2.gz ZTRMEGWKGPFYTH-AZUAARDMSA-N 0 0 410.477 4.038 40 30 biogenic,in-vitro HIEBRN C=CCN1C(=O)[C@@H](CC(=O)Nc2ccccc2)S/C1=N/c1nc2ccccc2s1 ZINC000100628284 518843049 /nfs/dbraw/zinc/84/30/49/518843049.db2.gz KYBBPQWHFATUKH-LWYOUWALSA-N 0 0 422.535 4.443 40 30 HIEBRN C=CCc1cc(CN2[C@@H]3CC[C@H]2c2cnc4cc(C)nn4c2C3)cc(OC)c1OC 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408.483 4.006 40 30 HIEBRN Cc1ccc(NC(=O)COc2ccc(/C=N/OCc3cccc([N+](=O)[O-])c3)cc2)cc1 ZINC000408595957 557513999 /nfs/dbraw/zinc/51/39/99/557513999.db2.gz YDVHUZKPWAPDLR-ZVHZXABRSA-N 0 0 419.437 4.471 40 30 HIEBRN N#Cc1ccccc1CO/N=C/c1ccc(OCC(=O)Nc2ccc(F)cc2)cc1 ZINC000408596691 557516188 /nfs/dbraw/zinc/51/61/88/557516188.db2.gz SUVCODWNLXCXFX-VULFUBBASA-N 0 0 403.413 4.266 40 30 HIEBRN CCOc1cccc([C@H]2Nc3ccccc3NC3=C2C(=O)[C@@H](C(=O)OC)[C@H](C)C3)c1 ZINC000004189596 557527037 /nfs/dbraw/zinc/52/70/37/557527037.db2.gz LGTHLNMURRWVPX-VQUVXCFPSA-N 0 0 406.482 4.316 40 30 HIEBRN O=[N+]([O-])c1cc([N+](=O)[O-])c(C=[NH+][N-]c2ccccc2)cc1C=NNc1ccccc1 ZINC000004701214 557583864 /nfs/dbraw/zinc/58/38/64/557583864.db2.gz NOVQSYNGBUBTNR-VOKWCDJLSA-N 0 0 404.386 4.395 40 30 HIEBRN CSC(=N/N=C(\C)c1ccc(S(=O)(=O)N(C)c2ccccc2)cc1)SC ZINC000005846499 557677309 /nfs/dbraw/zinc/67/73/09/557677309.db2.gz XKGWMOQBYMNPBB-XMHGGMMESA-N 0 0 407.586 4.318 40 30 HIEBRN CCOc1ccc(/N=C2/NC(=O)/C(=C/c3cc(OC)c(OC)c(OC)c3)S2)cc1 ZINC000006870398 557727677 /nfs/dbraw/zinc/72/76/77/557727677.db2.gz MUHNDITXHMVPSP-PDGQHHTCSA-N 0 0 414.483 4.003 40 30 HIEBRN CCOc1cc(/C=C2/SC(=Nc3ccc([N+](=O)[O-])cc3Cl)NC2=O)ccc1O ZINC000408754957 557817083 /nfs/dbraw/zinc/81/70/83/557817083.db2.gz XGNOBEZEDZCXEX-LZYBPNLTSA-N 0 0 419.846 4.244 40 30 HIEBRN COc1ccc(CN/N=C/c2cccc(OCc3ccccc3C#N)c2)cc1OC ZINC000020196392 558345184 /nfs/dbraw/zinc/34/51/84/558345184.db2.gz XIMYVMWZTJVWTA-CVKSISIWSA-N 0 0 401.466 4.278 40 30 HIEBRN COC(=O)c1ccccc1-n1c(C)cc(/C=N/NCc2ccc(OC)c(OC)c2)c1C ZINC000020196218 558345247 /nfs/dbraw/zinc/34/52/47/558345247.db2.gz HXHRZKZYRFHCMP-CVKSISIWSA-N 0 0 421.497 4.022 40 30 HIEBRN C=CCOc1cccc(NC(=O)[C@H](CC)N(c2cc(C)cc(C)c2)S(C)(=O)=O)c1 ZINC000220573060 558414131 /nfs/dbraw/zinc/41/41/31/558414131.db2.gz SBEMJEGWYCLUAI-NRFANRHFSA-N 0 0 416.543 4.052 40 30 HIEBRN CC(=O)/C(=N\Nc1ccccc1)Sc1nc2ccccc2c(=O)n1-c1ccccc1 ZINC000004558030 558724103 /nfs/dbraw/zinc/72/41/03/558724103.db2.gz SVUPNYWOBJQYDO-YYADALCUSA-N 0 0 414.490 4.492 40 30 HIEBRN Cn1nc(-c2ccccc2)c(C(=O)/C=C/c2ccc(F)cc2)c(N2CCCC2)c1=O ZINC000016957273 558810235 /nfs/dbraw/zinc/81/02/35/558810235.db2.gz LYWHTOFQZYMZNT-SDNWHVSQSA-N 0 0 403.457 4.083 40 30 HIEBRN C=CCOC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000095708064 559088077 /nfs/dbraw/zinc/08/80/77/559088077.db2.gz DASVACNPTZCVQR-UHFFFAOYSA-N 0 0 404.122 4.454 40 30 HIEBRN Fc1ccc(C=NN=C(NN=Cc2ccc(F)cc2)NN=Cc2ccc(F)cc2)cc1 ZINC000100930566 559141883 /nfs/dbraw/zinc/14/18/83/559141883.db2.gz ZHSVKJZFTZGSQU-BBROENKCSA-N 0 0 422.414 4.041 40 30 HIEBRN CC[N@@H+]1CC[C@](O)(/C=C\c2ccc(OC)cc2)[C@H](C(=O)C=Cc2ccc(OC)cc2)C1 ZINC000104300649 559160069 /nfs/dbraw/zinc/16/00/69/559160069.db2.gz JYLZSDOALDKVPO-PKKQBCAJSA-N 0 0 421.537 4.072 40 30 HIEBRN N#Cc1c(N)n(Cc2ccc(Br)cc2)nc1Cc1ccc(Cl)cc1 ZINC000225843374 559186919 /nfs/dbraw/zinc/18/69/19/559186919.db2.gz SMVJNNITELRNMG-UHFFFAOYSA-N 0 0 401.695 4.392 40 30 HIEBRN C=CCOc1ccc(NC(=O)c2cccc(S(=O)(=O)N(C)c3ccccc3)c2)cc1 ZINC000224109019 559200088 /nfs/dbraw/zinc/20/00/88/559200088.db2.gz JIIOCXMWOUZSER-UHFFFAOYSA-N 0 0 422.506 4.329 40 30 HIEBRN C=CCN(c1ccc(C(=O)NCc2ccc(F)cc2)cc1)S(=O)(=O)c1ccccc1 ZINC000224376464 559229620 /nfs/dbraw/zinc/22/96/20/559229620.db2.gz XMYUSUWUYCSDQQ-UHFFFAOYSA-N 0 0 424.497 4.137 40 30 HIEBRN C=CCN(c1ccc(OC2CCCC2)cc1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000225041337 559268953 /nfs/dbraw/zinc/26/89/53/559268953.db2.gz IUVLRIJWTXWAGK-UHFFFAOYSA-N 0 0 402.472 4.298 40 30 HIEBRN C=CCSc1nnc(NC(=O)C2CC[NH+](Cc3ccccc3Cl)CC2)s1 ZINC000225603927 559272112 /nfs/dbraw/zinc/27/21/12/559272112.db2.gz ZZXDVYPUEJIGLS-UHFFFAOYSA-N 0 0 408.980 4.320 40 30 HIEBRN C=CCSc1nnc(NC(=O)[C@H]2CCCN(Cc3ccccc3Cl)C2)s1 ZINC000225855147 559272319 /nfs/dbraw/zinc/27/23/19/559272319.db2.gz IHMXTMCKWGILEU-AWEZNQCLSA-N 0 0 408.980 4.320 40 30 HIEBRN O=C(c1ccco1)C1=C(O)C(=O)N(C[C@@H]2CCCO2)[C@@H]1c1ccc(Cl)cc1Cl ZINC000000795043 559279758 /nfs/dbraw/zinc/27/97/58/559279758.db2.gz AJHCXYJZHMTSGC-YVEFUNNKSA-N 0 0 422.264 4.344 40 30 HIEBRN CCOc1ccc([C@H]2C(C(C)=O)=C(O)C(=O)N2CCc2c[nH]c3ccccc23)cc1 ZINC000000813578 559281096 /nfs/dbraw/zinc/28/10/96/559281096.db2.gz NYRSJZZCKXOVET-QFIPXVFZSA-N 0 0 404.466 4.094 40 30 HIEBRN COc1ccc(CCN2C(=O)C(O)=C(C(C)=O)[C@H]2c2ccc(C(C)C)cc2)cc1OC ZINC000000902884 560544680 /nfs/dbraw/zinc/54/46/80/560544680.db2.gz GCOCNAIABHBUQO-HSZRJFAPSA-N 0 0 423.509 4.354 40 30 HIEBRN CN1CCN(/N=C/c2ccc(OCc3ccccc3)c(OCc3ccccc3)c2)CC1 ZINC000004933386 560615616 /nfs/dbraw/zinc/61/56/16/560615616.db2.gz WKSRGCPTKOPSBC-ZXVVBBHZSA-N 0 0 415.537 4.426 40 30 HIEBRN CCOc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2C[C@H]2CCCO2)cc1 ZINC000005444588 560626334 /nfs/dbraw/zinc/62/63/34/560626334.db2.gz RLFXEELXLYYRCX-IRLDBZIGSA-N 0 0 421.493 4.151 40 30 HIEBRN Cc1ccc(N=C2NC(=O)/C(=C/c3ccc(I)o3)S2)cc1 ZINC000408764175 560629560 /nfs/dbraw/zinc/62/95/60/560629560.db2.gz QHRINXZKMGLQOF-WQLSENKSSA-N 0 0 410.236 4.084 40 30 HIEBRN C#CCOc1ccc([C@@H]2S[C@H](C)C(=O)Nc3c2c(C)nn3-c2ccccc2)cc1 ZINC000006678994 560633153 /nfs/dbraw/zinc/63/31/53/560633153.db2.gz MCZBGMIWQZOCII-IERDGZPVSA-N 0 0 403.507 4.356 40 30 HIEBRN C#CCOc1ccc(/C=C2\S[C@H](Nc3ccc(CC)cc3)NC2=O)cc1OCC ZINC000408787147 560641723 /nfs/dbraw/zinc/64/17/23/560641723.db2.gz SKYYMRQYBVUNAU-FQWPPLDYSA-N 0 0 408.523 4.259 40 30 HIEBRN C=CCc1cc(/C=C2\SC(Nc3cc(C)ccc3OC)NC2=O)cc(OC)c1O ZINC000408801301 560642481 /nfs/dbraw/zinc/64/24/81/560642481.db2.gz UZBVEJVBEXMZPB-UHFFFAOYSA-N 0 0 411.503 4.209 40 30 HIEBRN O=C(COc1ccc(/C=N\c2cccc(Br)c2)cc1)NCc1ccco1 ZINC000408805665 560643377 /nfs/dbraw/zinc/64/33/77/560643377.db2.gz BORWAXMXUKGCAC-UUYOSTAYSA-N 0 0 413.271 4.488 40 30 HIEBRN COc1ccc(Cl)cc1N=C1NC(=O)/C(=C/c2ccc(C)c([N+](=O)[O-])c2)S1 ZINC000408852337 560646853 /nfs/dbraw/zinc/64/68/53/560646853.db2.gz JRSITMAZLIVDGY-PXNMLYILSA-N 0 0 403.847 4.457 40 30 HIEBRN COc1cc(C=NN2C(=S)N=NC2C)ccc1OCc1cccc2ccccc21 ZINC000408864861 560648345 /nfs/dbraw/zinc/64/83/45/560648345.db2.gz APOAXHFLCUIAJT-YDZHTSKRSA-N 0 0 404.495 4.498 40 30 HIEBRN COc1ccc(Cl)cc1N=C1NC(=O)/C(=C/c2cccc(OC)c2OC)S1 ZINC000408867957 560648578 /nfs/dbraw/zinc/64/85/78/560648578.db2.gz KVMWZKKBQRHHJD-SXGWCWSVSA-N 0 0 404.875 4.257 40 30 HIEBRN CC1N=NC(=S)N1N=Cc1c(OCc2ccc([N+](=O)[O-])cc2)ccc2ccccc21 ZINC000408870832 560648816 /nfs/dbraw/zinc/64/88/16/560648816.db2.gz WYYGPPWHFPLVFV-WSDLNYQXSA-N 0 0 419.466 4.398 40 30 HIEBRN Cc1ccc(-c2ccc(CN=Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])o2)c([N+](=O)[O-])c1 ZINC000408879450 560649340 /nfs/dbraw/zinc/64/93/40/560649340.db2.gz GHNFXYLLHSEMTR-VXLYETTFSA-N 0 0 411.330 4.426 40 30 HIEBRN CCOc1ccc(C=NNc2ccc([N+](=O)[O-])cc2)cc1I ZINC000408908055 560652641 /nfs/dbraw/zinc/65/26/41/560652641.db2.gz APMSYEWWVQMGFD-YVLHZVERSA-N 0 0 411.199 4.044 40 30 HIEBRN CC[C@@H](C)N1C(=O)/C(=C\c2ccc(OCC(N)=O)cc2)S/C1=N\c1ccc(C)cc1 ZINC000408915225 560654003 /nfs/dbraw/zinc/65/40/03/560654003.db2.gz XHVBTUOSCYUVNZ-QAYCKWNISA-N 0 0 423.538 4.262 40 30 HIEBRN Cc1cc(/C=N/c2ccc(N3CCOCC3)cc2)c(C)n1-c1ccc2c(c1)OCO2 ZINC000408931782 560654995 /nfs/dbraw/zinc/65/49/95/560654995.db2.gz QEQFCQWLCHUVJM-MFKUBSTISA-N 0 0 403.482 4.410 40 30 HIEBRN C/N=C1/S/C(=C/c2cn(Cc3ccc([N+](=O)[O-])cc3)c3ccccc23)C(=O)N1C ZINC000408930317 560655496 /nfs/dbraw/zinc/65/54/96/560655496.db2.gz VIHBZFBSDNRHAZ-ZUBIIHIGSA-N 0 0 406.467 4.130 40 30 HIEBRN COC(=O)c1cc(/N=C/c2ccc(O)c(I)c2)ccc1Cl ZINC000408961234 560658143 /nfs/dbraw/zinc/65/81/43/560658143.db2.gz BPDFTZQAQOUDGM-QGMBQPNBSA-N 0 0 415.614 4.187 40 30 HIEBRN C=CCN1C(=O)S/C(=C\c2cc(C)n(-c3cccc(C(=O)OCC)c3)c2C)C1=O ZINC000408965001 560658942 /nfs/dbraw/zinc/65/89/42/560658942.db2.gz FILJTFRCBLOTHM-UYRXBGFRSA-N 0 0 410.495 4.493 40 30 HIEBRN CCOC(=O)C1=C(Nc2ccccc2)SC(=Cc2ccc(OCC#N)cc2)C1=O ZINC000408996540 560662735 /nfs/dbraw/zinc/66/27/35/560662735.db2.gz IPJPRRYXBHEHLL-JXAWBTAJSA-N 0 0 406.463 4.133 40 30 HIEBRN Cc1ccc(NC(=O)COc2cccc(CN=Nc3ccc([N+](=O)[O-])cn3)c2)cc1C ZINC000409008837 560665847 /nfs/dbraw/zinc/66/58/47/560665847.db2.gz LVZXMNJUNCLVHY-WYMPLXKRSA-N 0 0 419.441 4.070 40 30 HIEBRN C=CCc1cc(/C=C2/NC(=O)N(Cc3ccccc3F)C2=O)cc(OCC)c1OCC ZINC000409071943 560673365 /nfs/dbraw/zinc/67/33/65/560673365.db2.gz QVDPPYBIAMZYJT-DEDYPNTBSA-N 0 0 424.472 4.445 40 30 HIEBRN CCOc1cc(/C=C2\C(=O)ON=C2c2ccccc2)cc(Br)c1OC ZINC000409084612 560674145 /nfs/dbraw/zinc/67/41/45/560674145.db2.gz VSYAYXDUEZFTPX-ZROIWOOFSA-N 0 0 402.244 4.201 40 30 HIEBRN C=CCN1C(=O)S/C(=C/c2ccccc2OCC(=O)Nc2ccc(C)cc2)C1=O ZINC000409102504 560677391 /nfs/dbraw/zinc/67/73/91/560677391.db2.gz APFLIMRTXITINE-CPNJWEJPSA-N 0 0 408.479 4.235 40 30 HIEBRN Cc1cccc(N=C2NC(=O)/C(=C/c3ccc(N4CCOCC4)c(F)c3)S2)c1C ZINC000409130555 560681718 /nfs/dbraw/zinc/68/17/18/560681718.db2.gz WJFCESWHXBPSLP-MOSHPQCFSA-N 0 0 411.502 4.171 40 30 HIEBRN CCc1ccc(N=C2NC(=O)/C(=C/c3ccc(N4CCOCC4)c(F)c3)S2)cc1 ZINC000409136075 560682470 /nfs/dbraw/zinc/68/24/70/560682470.db2.gz WPTIOSPTAKXVGL-ZHZULCJRSA-N 0 0 411.502 4.116 40 30 HIEBRN COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1ccccc1OCc1ccc(C)cc1 ZINC000409144122 560684351 /nfs/dbraw/zinc/68/43/51/560684351.db2.gz NHHXQVCUXMUWDT-OAQYLSRUSA-N 0 0 419.477 4.038 40 30 HIEBRN C=CCOc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(CC)cc3)C2=O)cc1 ZINC000409181576 560688490 /nfs/dbraw/zinc/68/84/90/560688490.db2.gz CWBTYJXZYWDHGT-XSFVSMFZSA-N 0 0 422.506 4.489 40 30 HIEBRN COc1cc(N2CCOCC2)ccc1/C=C1\SC(=Nc2ccc(C)cc2C)NC1=O ZINC000409228166 560698294 /nfs/dbraw/zinc/69/82/94/560698294.db2.gz VBPKABVMIMBLNL-BKUYFWCQSA-N 0 0 423.538 4.040 40 30 HIEBRN CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OC)c(Cl)c1 ZINC000409278781 560705892 /nfs/dbraw/zinc/70/58/92/560705892.db2.gz FDOGMBFWFSBMKE-UHFFFAOYSA-N 0 0 420.694 4.266 40 30 HIEBRN CCOc1cccc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)c1 ZINC000409281410 560706228 /nfs/dbraw/zinc/70/62/28/560706228.db2.gz DETULMJPQBJYAR-UHFFFAOYSA-N 0 0 400.276 4.002 40 30 HIEBRN CN(C)c1ccc(C=Nn2c(=O)c3ccccc3nc2-c2cc3ccccc3o2)c(O)c1 ZINC000409303910 560708099 /nfs/dbraw/zinc/70/80/99/560708099.db2.gz ILSBERMXMAKWKS-UHFFFAOYSA-N 0 0 424.460 4.464 40 30 HIEBRN CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(O)c1 ZINC000409320347 560709049 /nfs/dbraw/zinc/70/90/49/560709049.db2.gz CTZAPOJRRLCLBH-UHFFFAOYSA-N 0 0 400.276 4.089 40 30 HIEBRN CC[C@@H](C)Oc1c(Cl)cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc1Cl ZINC000409348019 560713253 /nfs/dbraw/zinc/71/32/53/560713253.db2.gz PUKMKVFRCIFBPT-LLVKDONJSA-N 0 0 406.269 4.468 40 30 HIEBRN O=C1CSC(=S)N1/N=C\c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1 ZINC000017373718 560713414 /nfs/dbraw/zinc/71/34/14/560713414.db2.gz ONGJMECGJVPBCM-FBHDLOMBSA-N 0 0 412.927 4.387 40 30 HIEBRN O=c1[nH]c2ccccc2c(=O)n1N=Cc1cccc(OCc2ccccc2Cl)c1 ZINC000409358017 560715719 /nfs/dbraw/zinc/71/57/19/560715719.db2.gz JQUKJEIAGXUABR-UHFFFAOYSA-N 0 0 405.841 4.217 40 30 HIEBRN C#CCOc1ccc2ccccc2c1/C=c1\sc2nc3cc(C)c(C)cc3n2c1=O ZINC000409389490 560720470 /nfs/dbraw/zinc/72/04/70/560720470.db2.gz BKPBYQHVKQHZTQ-UCQKPKSFSA-N 0 0 410.498 4.239 40 30 HIEBRN COCCn1c(C)cc(C=Nn2c(=O)c3ccccc3nc2-c2ccccc2)c1C ZINC000409407409 560722426 /nfs/dbraw/zinc/72/24/26/560722426.db2.gz UAAKYKOYVZNWQT-UHFFFAOYSA-N 0 0 400.482 4.010 40 30 HIEBRN O=C1c2ccccc2/C(=N/S(=O)(=O)c2ccc(Cl)cc2)C(Cl)=C1Cl ZINC000018066710 560774501 /nfs/dbraw/zinc/77/45/01/560774501.db2.gz SBIAUONHCWQWNJ-HKWRFOASSA-N 0 0 400.670 4.404 40 30 HIEBRN C=CCN(C(=O)c1csnn1)[C@H](C(=O)NC(C)(C)CC)c1c(F)cccc1Cl ZINC000012874226 560787981 /nfs/dbraw/zinc/78/79/81/560787981.db2.gz IWTGJNQZJWLESJ-INIZCTEOSA-N 0 0 424.929 4.005 40 30 HIEBRN O=C1C[C@@H](c2ccco2)CC2=Nc3nc(C(F)(F)F)nn3[C@@H](c3ccc(O)cc3)C12 ZINC000013816162 560829910 /nfs/dbraw/zinc/82/99/10/560829910.db2.gz FJVULXVBRSXSRX-GTNSWQLSSA-N 0 0 416.359 4.011 40 30 HIEBRN O=C1C[C@H](c2ccco2)CC2=Nc3nc(C(F)(F)F)nn3[C@@H](c3ccc(O)cc3)C12 ZINC000013816156 560829928 /nfs/dbraw/zinc/82/99/28/560829928.db2.gz FJVULXVBRSXSRX-DIFFPNOSSA-N 0 0 416.359 4.011 40 30 HIEBRN O=C1C[C@H](c2ccco2)CC2=Nc3ncnn3[C@@H](c3cccc(Br)c3)C12 ZINC000014608162 560847457 /nfs/dbraw/zinc/84/74/57/560847457.db2.gz CGVJFIJABFOYMI-XIKOKIGWSA-N 0 0 411.259 4.049 40 30 HIEBRN C=CCNC(=O)[C@]1(Cc2ccccc2-c2cccc(C)c2)CCN(C(=O)[C@H]2C[C@@H]2C)C1 ZINC000019235451 560872252 /nfs/dbraw/zinc/87/22/52/560872252.db2.gz YZYRSTLMOYIHQZ-PPNCUWOSSA-N 0 0 416.565 4.381 40 30 HIEBRN CCSC1(SCC)NC(=N)[C@@]2(C#N)[C@@H](c3ccccc3)NC(C)=C(C)[C@@]12C#N ZINC000004328267 568418331 /nfs/dbraw/zinc/41/83/31/568418331.db2.gz LAPWMKGSGLMNJI-MISYRCLQSA-N 0 0 411.600 4.176 40 30 HIEBRN CCOC(=O)C(=NNc1ccccc1[N+](=O)[O-])c1cnc(Nc2ccccc2)s1 ZINC000057472762 568493365 /nfs/dbraw/zinc/49/33/65/568493365.db2.gz KWLNQMBYLLOZAO-QJOMJCCJSA-N 0 0 411.443 4.174 40 30 HIEBRN CCN(c1ccc(C(=O)Nc2ccc(CC#N)cc2)cc1)S(=O)(=O)c1ccccc1 ZINC000224358220 568579038 /nfs/dbraw/zinc/57/90/38/568579038.db2.gz MUNFCTGWDFJCBN-UHFFFAOYSA-N 0 0 419.506 4.220 40 30 HIEBRN C[C@@H]1Cc2cc(Br)cc3c2n1cc(C(=O)Nc1ccc(CC#N)cc1)c3=O ZINC000226094238 568693949 /nfs/dbraw/zinc/69/39/49/568693949.db2.gz XQLGSMJRDGNNHO-GFCCVEGCSA-N 0 0 422.282 4.199 40 30 HIEBRN Cc1ccc(C(=O)Oc2ccc(CN=Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc2)cc1 ZINC000059399035 568705556 /nfs/dbraw/zinc/70/55/56/568705556.db2.gz HYLCDCWRIWABHF-LPYMAVHISA-N 0 0 420.381 4.477 40 30 HIEBRN O=C(Oc1ccc(C=NNc2nc3ccccc3[nH]2)cc1)c1ccc([N+](=O)[O-])cc1 ZINC000059417083 568705686 /nfs/dbraw/zinc/70/56/86/568705686.db2.gz PRGSJQOUMUMXEU-LPYMAVHISA-N 0 0 401.382 4.136 40 30 HIEBRN Cc1nnc(SCc2ccccc2)n1/N=C/c1ccc(N2CCCC2)c([N+](=O)[O-])c1 ZINC000059489976 568708071 /nfs/dbraw/zinc/70/80/71/568708071.db2.gz FLIFYIFHCLSXLW-HYARGMPZSA-N 0 0 422.514 4.269 40 30 HIEBRN N#Cc1c2c(sc1NC(=O)CSc1nnc(-c3ccc(F)cc3)o1)CCCC2 ZINC000000925462 568750592 /nfs/dbraw/zinc/75/05/92/568750592.db2.gz XOBZXNOAIYRACT-UHFFFAOYSA-N 0 0 414.487 4.418 40 30 HIEBRN CCOc1ccc2nc(SCC(=O)Nc3ccc(N(C)C)cc3)c(C#N)cc2c1 ZINC000000933881 568751164 /nfs/dbraw/zinc/75/11/64/568751164.db2.gz XPGBYLWPVFJGGB-UHFFFAOYSA-N 0 0 406.511 4.302 40 30 HIEBRN CCOc1cc(/C=N/O)cc(I)c1OCc1ccccc1F ZINC000253570669 568754896 /nfs/dbraw/zinc/75/48/96/568754896.db2.gz NXUNRJQKIYNJPL-DJKKODMXSA-N 0 0 415.202 4.216 40 30 HIEBRN N#Cc1ccccc1COc1ccc(C=C2SC(=O)NC2=O)cc1Br ZINC000015226941 568819098 /nfs/dbraw/zinc/81/90/98/568819098.db2.gz OXJSMNOUMOSKMP-LZYBPNLTSA-N 0 0 415.268 4.224 40 30 HIEBRN COc1cc(NC(=O)CSc2nc3cc(C)c(C)cc3cc2C#N)cc(OC)c1 ZINC000034791516 568827372 /nfs/dbraw/zinc/82/73/72/568827372.db2.gz OATHMGFCLVCFFY-UHFFFAOYSA-N 0 0 407.495 4.471 40 30 HIEBRN COc1cc2cc(C#N)c(SCC(=O)N3c4ccccc4C[C@H]3C)nc2cc1OC ZINC000034791608 568827409 /nfs/dbraw/zinc/82/74/09/568827409.db2.gz XWGQYLNFAQSYMJ-CQSZACIVSA-N 0 0 419.506 4.194 40 30 HIEBRN COc1ccc(OC)c(NC(=O)CSc2nc3cc(C)cc(C)c3cc2C#N)c1 ZINC000001354396 568915125 /nfs/dbraw/zinc/91/51/25/568915125.db2.gz AATGAGVYHNTOGM-UHFFFAOYSA-N 0 0 407.495 4.471 40 30 HIEBRN CCOC(=O)[C@@]1(C#N)[C@H](S(=O)(=O)c2ccc(Cl)cc2)[C@H]1c1ccc(Cl)cc1 ZINC000242548677 568964550 /nfs/dbraw/zinc/96/45/50/568964550.db2.gz LTEYZBROVCCMIC-ZHALLVOQSA-N 0 0 424.305 4.006 40 30 HIEBRN C=CCn1c(Cc2ccc(OC)cc2)nnc1SCC(=O)Nc1ccc(CC)cc1 ZINC000008086184 568976161 /nfs/dbraw/zinc/97/61/61/568976161.db2.gz BRRFLVCVSCJFTH-UHFFFAOYSA-N 0 0 422.554 4.357 40 30 HIEBRN C=CCn1c(Cc2ccc(OC)cc2)nnc1SCC(=O)Nc1cc(C)ccc1C ZINC000008370011 568978484 /nfs/dbraw/zinc/97/84/84/568978484.db2.gz BGPUOONBMHDFHI-UHFFFAOYSA-N 0 0 422.554 4.411 40 30 HIEBRN C=CCN1CCN(C(=O)CC(C)(C)C)C[C@H](Cc2ccccc2-c2cccnc2)C1=O ZINC000019082669 569017636 /nfs/dbraw/zinc/01/76/36/569017636.db2.gz NCNSTHBQQVVMFU-QFIPXVFZSA-N 0 0 419.569 4.200 40 30 HIEBRN CCOc1ccc2nc(NCCNC(=O)Nc3ccc(F)cc3F)c(C#N)cc2c1 ZINC000035311147 569030734 /nfs/dbraw/zinc/03/07/34/569030734.db2.gz AHWBVIVUUFTUEQ-UHFFFAOYSA-N 0 0 411.412 4.017 40 30 HIEBRN CC(C)c1ccc2nc(SCC(=O)NCc3ccc4c(c3)OCO4)c(C#N)cc2c1 ZINC000035311841 569030782 /nfs/dbraw/zinc/03/07/82/569030782.db2.gz UBSXDHKEAIOOCU-UHFFFAOYSA-N 0 0 419.506 4.367 40 30 HIEBRN COc1ccc2nc(NCCNC(=S)Nc3cc(C)ccc3C)c(C#N)cc2c1 ZINC000035312340 569030858 /nfs/dbraw/zinc/03/08/58/569030858.db2.gz YRVJIVJOGSSSEZ-UHFFFAOYSA-N 0 0 405.527 4.130 40 30 HIEBRN C=CCNC(=O)C1(Cc2cccc(-c3cccs3)c2)CCN(C(=O)C2CC2)CC1 ZINC000257215694 569059030 /nfs/dbraw/zinc/05/90/30/569059030.db2.gz CRGFMRLHQAKYJQ-UHFFFAOYSA-N 0 0 408.567 4.279 40 30 HIEBRN COc1c(Br)cc(Br)cc1C(=O)Nc1ccccc1C#N ZINC000017088387 569274652 /nfs/dbraw/zinc/27/46/52/569274652.db2.gz SRZPVXLYQZAOJW-UHFFFAOYSA-N 0 0 410.065 4.344 40 30 HIEBRN COC(=O)c1cccc(-n2c(C)cc(C=NNc3nc4ccccc4n3C)c2C)c1 ZINC000007343443 569337160 /nfs/dbraw/zinc/33/71/60/569337160.db2.gz VGVNRHBXEROJOM-ZVHZXABRSA-N 0 0 401.470 4.213 40 30 HIEBRN C=CCOc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3)cc2)cc1 ZINC000007361034 569337253 /nfs/dbraw/zinc/33/72/53/569337253.db2.gz YIJAZQQHGOECRG-UHFFFAOYSA-N 0 0 408.479 4.305 40 30 HIEBRN C=CCOc1cccc(NC(=O)[C@H](C)N(c2cc(Cl)ccc2C)S(C)(=O)=O)c1 ZINC000010357452 569344033 /nfs/dbraw/zinc/34/40/33/569344033.db2.gz LDCVBIKFUJUCJM-HNNXBMFYSA-N 0 0 422.934 4.006 40 30 HIEBRN Cc1ccc(S(=O)(=O)Nc2cc(C(=O)Nc3ccc(CC#N)cc3)ccc2C)cc1 ZINC000010367910 569344286 /nfs/dbraw/zinc/34/42/86/569344286.db2.gz SAZRTYWKJRAHFW-UHFFFAOYSA-N 0 0 419.506 4.423 40 30 HIEBRN N#Cc1ccc(Oc2cccc(C(=O)OCC(=O)c3ccc(F)cc3)c2)cc1C#N ZINC000033571713 569350620 /nfs/dbraw/zinc/35/06/20/569350620.db2.gz RVJJTACHRXGHCE-UHFFFAOYSA-N 0 0 400.365 4.401 40 30 HIEBRN C=CCn1c(SCC(=O)c2ccccc2)nnc1[C@H](C)NC(=O)c1cccc(C)c1 ZINC000033733389 569351191 /nfs/dbraw/zinc/35/11/91/569351191.db2.gz BTXZGJYOIJGIRO-KRWDZBQOSA-N 0 0 420.538 4.239 40 30 HIEBRN C=CCn1c(COc2ccccc2C)nnc1SCC(=O)c1cccc([N+](=O)[O-])c1 ZINC000034799717 569351555 /nfs/dbraw/zinc/35/15/55/569351555.db2.gz KZTRLJCHMNNAGF-UHFFFAOYSA-N 0 0 424.482 4.235 40 30 HIEBRN CCNC(=S)N/N=C/c1cc(C)n(-c2ccc(OCc3ccccc3)cc2)c1C ZINC000006026494 569361880 /nfs/dbraw/zinc/36/18/80/569361880.db2.gz CAQPQHZPJWYNAA-MFKUBSTISA-N 0 0 406.555 4.491 40 30 HIEBRN C#CCOc1ccc(/C=N\OCC(=O)Nc2ccc(Cl)cc2)cc1Br ZINC000033655518 569362379 /nfs/dbraw/zinc/36/23/79/569362379.db2.gz SIHQOJWHDKZZMI-NHDPSOOVSA-N 0 0 421.678 4.104 40 30 HIEBRN CCOc1ccc2nc(NCCCNS(=O)(=O)c3ccc(C)cc3)c(C#N)cc2c1 ZINC000409415987 571309072 /nfs/dbraw/zinc/30/90/72/571309072.db2.gz JWBRAJMUFPCRAR-UHFFFAOYSA-N 0 0 424.526 4.616 40 30 HIEBRN COc1cc(-c2c(C#N)c(N)ncc2-c2ccccc2)cc(Br)c1OC ZINC000408981181 571310786 /nfs/dbraw/zinc/31/07/86/571310786.db2.gz VBPNOAREISDWOF-UHFFFAOYSA-N 0 0 410.271 4.649 40 30 HIEBRN CC(C)=CCC[C@]1(C)C=C[C@H](OC(=O)C=C(C)C)[C@@](C)(O)C=CC(=O)C(CO)=CC1 ZINC000263636602 854280967 /nfs/dbraw/zinc/28/09/67/854280967.db2.gz GYXPHGPELZUVGI-HVCNVCAESA-N 0 0 416.558 4.372 40 30 biogenic,in-vitro HIEBRN C=CCN(Cc1ccc(C(=O)Nc2cccc(F)c2)cc1)S(=O)(=O)c1ccccc1 ZINC000224471585 518778101 /nfs/dbraw/zinc/77/81/01/518778101.db2.gz RLYXIZSGPDRKIF-UHFFFAOYSA-N 0 0 424.497 4.455 40 30 HIEBRN C=CCNC(=O)c1ccccc1NC(=O)COc1ccc(Cl)cc1Br ZINC000013683788 518939719 /nfs/dbraw/zinc/93/97/19/518939719.db2.gz VBOHVYHANJUNJT-UHFFFAOYSA-N 0 0 423.694 4.036 40 30 HIEBRN C=CCNC(=O)c1ccccc1NC(=O)c1ccc(CN2CCc3ccccc32)cc1 ZINC000044901066 518941292 /nfs/dbraw/zinc/94/12/92/518941292.db2.gz NWVUKAPHTBKMKI-UHFFFAOYSA-N 0 0 411.505 4.417 40 30 HIEBRN C=CCc1ccc(OCCCn2c(CN(C)C(C)=O)nc3ccccc32)c(OC)c1 ZINC000035167758 519137492 /nfs/dbraw/zinc/13/74/92/519137492.db2.gz UGZVYVTZIFXTHX-UHFFFAOYSA-N 0 0 407.514 4.221 40 30 HIEBRN CCN(CC)c1ccc([C@@H]2C3C(=O)C[C@H](C)CC3=Nc3nc(C(F)(F)F)nn32)cc1 ZINC000022608158 520921858 /nfs/dbraw/zinc/92/18/58/520921858.db2.gz WFZMNBKPPODYMI-KZULUSFZSA-N 0 0 419.451 4.411 40 30 HIEBRN CCN(CC)c1ccc([C@@H]2C3C(=O)C[C@H](c4ccco4)CC3=Nc3nc(C)nn32)cc1 ZINC000022608724 520922727 /nfs/dbraw/zinc/92/27/27/520922727.db2.gz DXTHQXRFWZGLBM-UZUQRXQVSA-N 0 0 417.513 4.441 40 30 HIEBRN COc1ccc(CN/N=C/c2ccc(OCc3ccc(C#N)cc3)cc2)cc1OC ZINC000020196367 524017633 /nfs/dbraw/zinc/01/76/33/524017633.db2.gz JFZAPYZGQAPCBF-CVKSISIWSA-N 0 0 401.466 4.278 40 30 HIEBRN Cc1cccc(NC(=O)C2=C(C)NC3=C(C(=O)C[C@@H](C)C3)[C@H]2c2cccc(F)c2)n1 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MCZBGMIWQZOCII-HRAATJIYSA-N 0 0 403.507 4.356 40 30 HIEBRN C=CCOc1ccc(/C=C2\C(=O)N(C3CCCCC3)C(C)=C2C(=O)OC)cc1OC ZINC000408891676 560650829 /nfs/dbraw/zinc/65/08/29/560650829.db2.gz AYBXUIWMJDKQGS-RGEXLXHISA-N 0 0 411.498 4.265 40 30 HIEBRN CC/N=C1/S/C(=C/c2cc(C)n(-c3cccc(C(=O)OC)c3)c2C)C(=O)N1CC ZINC000408930416 560655528 /nfs/dbraw/zinc/65/55/28/560655528.db2.gz WTXZQLOCXNKISK-PIJRJAKLSA-N 0 0 411.527 4.193 40 30 HIEBRN CN(C)c1ccc(-n2cccc2/C=N\NS(=O)(=O)c2ccc3ccccc3c2)cc1 ZINC000408955590 560657413 /nfs/dbraw/zinc/65/74/13/560657413.db2.gz XULWTYGTJUKXBJ-ULJHMMPZSA-N 0 0 418.522 4.009 40 30 HIEBRN CCOC(=O)Cn1cc(/C=C2/SC(=Nc3ccc(C)cc3)NC2=O)c2ccccc21 ZINC000408966830 560659223 /nfs/dbraw/zinc/65/92/23/560659223.db2.gz QTRMPIWTIMCNSF-UDWIEESQSA-N 0 0 419.506 4.404 40 30 HIEBRN Cc1ccc(C(=O)N2NC(C(F)(F)C(F)(F)C(F)(F)F)=C[C@]2(O)C(C)(C)C)o1 ZINC000409001059 560663895 /nfs/dbraw/zinc/66/38/95/560663895.db2.gz GHFUQZPDOUALKV-ZDUSSCGKSA-N 0 0 418.309 4.358 40 30 HIEBRN 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C=CCOc1ccc(NC(=O)c2cccc(NS(=O)(=O)c3ccccc3)c2)cc1 ZINC000010365738 569344205 /nfs/dbraw/zinc/34/42/05/569344205.db2.gz JHDLKGIKZNSOME-UHFFFAOYSA-N 0 0 408.479 4.305 40 30 HIEBRN CCC(C)(C)[C@H]1CCc2c(C#N)c(NC(=O)CSc3n[nH]c(C)n3)sc2C1 ZINC000011659299 569344547 /nfs/dbraw/zinc/34/45/47/569344547.db2.gz WJMGKONWAUXZDL-LBPRGKRZSA-N 0 0 403.577 4.318 40 30 HIEBRN N#Cc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)C2c4ccccc4C3(Cl)c3ccccc32)cc1 ZINC000408918133 569386390 /nfs/dbraw/zinc/38/63/90/569386390.db2.gz GMZBWJUCAUJRSS-ZKKFKWFVSA-N 0 0 410.860 4.305 40 30 HIEBRN N#Cc1ccccc1N1C(=O)[C@@H]2[C@@H](C1=O)C1(Cl)c3ccccc3C2c2ccccc21 ZINC000408918585 569386393 /nfs/dbraw/zinc/38/63/93/569386393.db2.gz MEMCZHOLCUXRLQ-NFJKTXFASA-N 0 0 410.860 4.305 40 30 HIEBRN N#Cc1ccccc1N1C(=O)[C@H]2[C@H](C1=O)C1(Cl)c3ccccc3C2c2ccccc21 ZINC000408918586 569386434 /nfs/dbraw/zinc/38/64/34/569386434.db2.gz MEMCZHOLCUXRLQ-YCIYHOANSA-N 0 0 410.860 4.305 40 30 HIEBRN Cc1cc(/C=C2/NC(=O)N(Cc3ccc(F)cc3)C2=O)c(C)n1-c1ccc(C#N)cc1 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CC(C)Nc1nc(Nc2ccccc2C#N)cc(-c2cccc(OC(F)(F)F)c2)n1 ZINC000329004836 519699805 /nfs/dbraw/zinc/69/98/05/519699805.db2.gz KUVALYIXZJKKGF-UHFFFAOYSA-N 0 0 413.403 4.322 40 30 HIEBRN CCCN1CCc2c(sc3ncn4nc(CO/N=C(/C)c5ccccc5)nc4c23)C1 ZINC000033581950 519863751 /nfs/dbraw/zinc/86/37/51/519863751.db2.gz JQGCHMGLYPLXHF-YSMPRRRNSA-N 0 0 420.542 4.048 40 30 HIEBRN CCCC(=O)N1CCN(c2oc(/C=C/c3ccc(C(C)(C)C)cc3)nc2C#N)CC1 ZINC000036629263 519869336 /nfs/dbraw/zinc/86/93/36/519869336.db2.gz PJLZFTWEQHZXNZ-FMIVXFBMSA-N 0 0 406.530 4.463 40 30 HIEBRN CC1(C)CC2=C(C(=O)C1)[C@@H](c1ccccc1Cl)n1c(=O)c3ccccc3c(=O)n12 ZINC000044137962 520287699 /nfs/dbraw/zinc/28/76/99/520287699.db2.gz OSOBSOAZVKCIBJ-HXUWFJFHSA-N 0 0 406.869 4.020 40 30 HIEBRN COc1cc(/C=N\N=C(\C(=O)c2ccccc2)c2ccccc2)cc(OC)c1OC ZINC000025693345 522003963 /nfs/dbraw/zinc/00/39/63/522003963.db2.gz PGWBKJVMKSZZTR-GCSGCKPLSA-N 0 0 402.450 4.419 40 30 HIEBRN CCc1ccc([C@@H]2c3c(N)nc(N4CCCCC4)nc3NC3=C2C(=O)CCC3)cc1 ZINC000020635471 524041354 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4.491 40 30 HIEBRN Nc1nc(N2CCCCC2)nc2c1[C@@H](c1ccc(Cl)cc1)C1=C(CCCC1=O)N2 ZINC000020635451 527554527 /nfs/dbraw/zinc/55/45/27/527554527.db2.gz JXQIRJSMEYKJBJ-KRWDZBQOSA-N 0 0 409.921 4.267 40 30 HIEBRN O=C(CN1CCC[C@@H](COc2ccc(F)cc2)C1)Nc1nnc(C2CCC2)s1 ZINC000019658351 527587475 /nfs/dbraw/zinc/58/74/75/527587475.db2.gz AZPAMWKVGAUMRY-CQSZACIVSA-N 0 0 404.511 4.324 40 30 HIEBRN CCOc1cccc(/C=N/N2C(=O)[C@H]3[C@@H](C2=O)C2c4ccccc4C3c3ccccc32)c1 ZINC000408589253 557494023 /nfs/dbraw/zinc/49/40/23/557494023.db2.gz LDDZJPHDWZHINS-BEGRVCHPSA-N 0 0 422.484 4.311 40 30 HIEBRN CCOc1cc(/C=N/OCc2cccc([N+](=O)[O-])c2)cc(Br)c1OC ZINC000408590166 557499619 /nfs/dbraw/zinc/49/96/19/557499619.db2.gz GKOOECVIINHHOC-VXLYETTFSA-N 0 0 409.236 4.315 40 30 HIEBRN Cc1nc2ccccc2c(=O)n1/N=C\c1ccc(OCC(C)C)c(Br)c1 ZINC000408602383 557523220 /nfs/dbraw/zinc/52/32/20/557523220.db2.gz NCNNPHXTLOEPLI-JJFYIABZSA-N 0 0 414.303 4.384 40 30 HIEBRN CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(Br)C(=O)C[C@]12C ZINC000004215091 557529355 /nfs/dbraw/zinc/52/93/55/557529355.db2.gz NWFOHSCPTMLQIH-GHMDXEKNSA-N 0 0 407.348 4.420 40 30 in-vitro HIEBRN COc1cc(/C=N\O)cc(I)c1OCc1ccc(Cl)cc1 ZINC000100250266 557561073 /nfs/dbraw/zinc/56/10/73/557561073.db2.gz FTDZMLPXNRNYBS-LSCVHKIXSA-N 0 0 417.630 4.340 40 30 HIEBRN COc1cc(/C=N\O)cc(I)c1OCc1ccccc1Cl ZINC000100250272 557561227 /nfs/dbraw/zinc/56/12/27/557561227.db2.gz QDLGTEKHDMGZOD-LSCVHKIXSA-N 0 0 417.630 4.340 40 30 HIEBRN COc1ccc(/C=N\N=C(\C(=O)c2ccc(OC)cc2)c2ccc(OC)cc2)cc1 ZINC000005052551 557630759 /nfs/dbraw/zinc/63/07/59/557630759.db2.gz VZSDEQMVYWGOPL-VJJPWLPUSA-N 0 0 402.450 4.419 40 30 HIEBRN O=C1C(=O)/C(=C\c2cc(Br)cc(Br)c2[O-])c2ccccc21 ZINC000005604662 557664927 /nfs/dbraw/zinc/66/49/27/557664927.db2.gz YTUGOFSONAWEOP-SDQBBNPISA-N 0 0 408.045 4.223 40 30 HIEBRN CCCCCCCCNC(=O)C(=O)Nc1ccccc1C(=O)NCc1ccccc1C ZINC000408709131 557736319 /nfs/dbraw/zinc/73/63/19/557736319.db2.gz OWOVMECHCAMGOD-UHFFFAOYSA-N 0 0 423.557 4.340 40 30 HIEBRN Cc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)C2(C)c4ccccc4C3(C=O)c3ccccc32)cc1C ZINC000408726266 557780400 /nfs/dbraw/zinc/78/04/00/557780400.db2.gz AWPSHCPHPHHWFV-JRFXRKNHSA-N 0 0 421.496 4.227 40 30 HIEBRN Cc1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)C2(C=O)c4ccccc4C3(C)c3ccccc32)cc1C ZINC000408726275 557780595 /nfs/dbraw/zinc/78/05/95/557780595.db2.gz AWPSHCPHPHHWFV-OJKWPBSESA-N 0 0 421.496 4.227 40 30 HIEBRN COc1ccc(/C=C2/S/C(=N/c3ccccc3Br)NC2=O)cc1OC ZINC000035644671 557797752 /nfs/dbraw/zinc/79/77/52/557797752.db2.gz HRJSJBOVNVLRGP-MHWRWJLKSA-N 0 0 419.300 4.358 40 30 HIEBRN O=C(Oc1ccc(/C=C2/C(=O)ON=C2c2ccccc2)cc1)c1cccc([N+](=O)[O-])c1 ZINC000408737689 557800203 /nfs/dbraw/zinc/80/02/03/557800203.db2.gz VDUMGMVRLWZMBF-DEDYPNTBSA-N 0 0 414.373 4.159 40 30 HIEBRN O=C1NC(=Nc2cccc(I)c2)S/C1=C/c1ccccc1 ZINC000408748582 557812965 /nfs/dbraw/zinc/81/29/65/557812965.db2.gz FOGWZNMGLGYPQQ-NTEUORMPSA-N 0 0 406.248 4.183 40 30 HIEBRN CCOc1cc(/C=C2/SC(=Nc3ccc(Cl)cc3[N+](=O)[O-])NC2=O)ccc1O ZINC000408753409 557814764 /nfs/dbraw/zinc/81/47/64/557814764.db2.gz PLMISTZNEFVADG-LZYBPNLTSA-N 0 0 419.846 4.244 40 30 HIEBRN CCCOc1ccc(Br)cc1C=NNCc1ccc(OC)c(OC)c1 ZINC000020196347 558345214 /nfs/dbraw/zinc/34/52/14/558345214.db2.gz DCYCCHUENDOIAM-LPYMAVHISA-N 0 0 407.308 4.379 40 30 HIEBRN N#Cc1c2c(sc1NC(=O)CSc1ncccn1)C[C@H](c1ccccc1)CC2 ZINC000261526684 558844657 /nfs/dbraw/zinc/84/46/57/558844657.db2.gz GXFSEVKOVFEQET-OAHLLOKOSA-N 0 0 406.536 4.413 40 30 HIEBRN CC1(C)[C@@H]2CC[C@@]1(C(=O)Nc1cccc(C(F)(F)F)c1)c1nc(C#N)c(C#N)nc12 ZINC000004727521 558923514 /nfs/dbraw/zinc/92/35/14/558923514.db2.gz NUGUWRRJZDEYDF-XCLFUZPHSA-N 0 0 411.387 4.032 40 30 HIEBRN O=C(CN1CCC(COc2ccc(Cl)cc2)CC1)Nc1nnc(C2CC2)s1 ZINC000019658608 558950711 /nfs/dbraw/zinc/95/07/11/558950711.db2.gz AKHYSVTYKSLEBO-UHFFFAOYSA-N 0 0 406.939 4.448 40 30 HIEBRN CC1=C(C(=O)OCC(C)C)[C@H](c2ccc([N+](=O)[O-])cc2)C2=C(CC(C)(C)CC2=O)N1 ZINC000066091506 558983553 /nfs/dbraw/zinc/98/35/53/558983553.db2.gz MZEXGTCYJKNLPW-FQEVSTJZSA-N 0 0 412.486 4.398 40 30 HIEBRN O=C(n1nc(C(F)(F)C(F)(F)C(F)(F)F)cc1C(F)(F)F)C(F)(F)F ZINC000095671188 559087781 /nfs/dbraw/zinc/08/77/81/559087781.db2.gz RMTSDGXFBFZJGY-UHFFFAOYSA-N 0 0 400.094 4.394 40 30 HIEBRN CCOc1ccccc1/N=C1\SC[C@@H](C)N1C(=O)c1cc2ccccc2oc1=O ZINC000103025262 559154236 /nfs/dbraw/zinc/15/42/36/559154236.db2.gz PZPGYXISBHSNST-RRIJTRSESA-N 0 0 408.479 4.457 40 30 HIEBRN Cc1cccc2cc(C#N)c(SCC(=O)NCCc3c[nH]c4ccccc34)nc12 ZINC000004849057 559169929 /nfs/dbraw/zinc/16/99/29/559169929.db2.gz YAWBEFUXLFHLGW-UHFFFAOYSA-N 0 0 400.507 4.347 40 30 HIEBRN N#Cc1c(N)n(Cc2ccccc2Cl)nc1Cc1ccc(Br)cc1 ZINC000225839524 559180982 /nfs/dbraw/zinc/18/09/82/559180982.db2.gz ZLVIBRHAJGQKCS-UHFFFAOYSA-N 0 0 401.695 4.392 40 30 HIEBRN CCOC(=O)c1sc(N=Cc2c(C)[n-]n(-c3ccc(C)cc3)c2=O)c(C#N)c1C ZINC000101141557 559186464 /nfs/dbraw/zinc/18/64/64/559186464.db2.gz KKNYYGUAZDFHGI-BOPFTXTBSA-N 0 0 408.483 4.132 40 30 HIEBRN N#Cc1c(N)n(Cc2ccc(Br)cc2)nc1Cc1ccccc1Cl ZINC000225843360 559186922 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CCCC/C(=N/N=C1/NC(=O)C[C@@H](C(=O)Nc2ccccc2)S1)c1ccccc1 ZINC000004996761 560619521 /nfs/dbraw/zinc/61/95/21/560619521.db2.gz SBOPQPJJHVPDIU-ZVSYKFGMSA-N 0 0 408.527 4.197 40 30 HIEBRN Cc1ccc(C)c2nc3c(cc12)CN(CCN1CCOCC1)/C(=N\CC(C)C)S3 ZINC000004969518 560622419 /nfs/dbraw/zinc/62/24/19/560622419.db2.gz XHRXRIPLEYHNLG-WCWDXBQESA-N 0 0 412.603 4.104 40 30 HIEBRN CC(=O)Oc1cccc(/C=C2\SC(=Nc3ccc(Br)cc3)NC2=O)c1 ZINC000408762596 560629060 /nfs/dbraw/zinc/62/90/60/560629060.db2.gz PPRJOVKZPRPQSW-YBEGLDIGSA-N 0 0 417.284 4.266 40 30 HIEBRN COc1cc(OC)c(OC)cc1/C=N/NC(=S)Nc1ccccc1C(F)(F)F ZINC000007039904 560635279 /nfs/dbraw/zinc/63/52/79/560635279.db2.gz BSVLTDATNLDZKG-LSHDLFTRSA-N 0 0 413.421 4.052 40 30 HIEBRN CCOc1ccc(/N=C/c2ccc(CNC(=O)C(=O)Nc3ccc(C)c(C)c3)o2)cc1 ZINC000408780782 560640965 /nfs/dbraw/zinc/64/09/65/560640965.db2.gz KJBVJXBGTGFUIG-AFUMVMLFSA-N 0 0 419.481 4.301 40 30 HIEBRN CCOc1ccc([C@H]2C3=C(NC(C)=C2C(=O)OC)c2ccccc2C3=O)cc1Cl ZINC000408789178 560641583 /nfs/dbraw/zinc/64/15/83/560641583.db2.gz OHXBACXYMXAEIB-LJQANCHMSA-N 0 0 409.869 4.480 40 30 HIEBRN C=CCc1cc(/C=C2\S[C@H](Nc3ccc(CC)cc3)NC2=O)ccc1OCC#N ZINC000408786708 560641751 /nfs/dbraw/zinc/64/17/51/560641751.db2.gz UWUPCACMBGSNKI-FQWPPLDYSA-N 0 0 405.523 4.479 40 30 HIEBRN CCOc1cc(/C=C2\S[C@@H](Nc3ccc(CC)cc3)NC2=O)ccc1OCC#N ZINC000408787962 560641834 /nfs/dbraw/zinc/64/18/34/560641834.db2.gz BMNSWNQWHDTFCJ-PZHBDVNGSA-N 0 0 409.511 4.150 40 30 HIEBRN CN(C)c1oc(/C=N\c2ccccc2I)cc1Br ZINC000408844664 560646356 /nfs/dbraw/zinc/64/63/56/560646356.db2.gz IFIDJQZGGXFUOV-PXNMLYILSA-N 0 0 419.060 4.463 40 30 HIEBRN COc1ccc(C/N=C\c2cc(Br)c(I)o2)cc1 ZINC000408953472 560656958 /nfs/dbraw/zinc/65/69/58/560656958.db2.gz PUVXUJQDOFDLCN-PXNMLYILSA-N 0 0 420.044 4.274 40 30 HIEBRN O=C(c1ccco1)N1N=C(c2ccccc2)C[C@@]1(O)C(F)(F)C(F)(F)C(F)(F)F ZINC000408953101 560657195 /nfs/dbraw/zinc/65/71/95/560657195.db2.gz LNVGDEHCUGYEMP-CQSZACIVSA-N 0 0 424.272 4.051 40 30 HIEBRN COc1ccc(N=C2NC(=O)/C(=C\c3cccn3-c3cccc([N+](=O)[O-])c3)S2)cc1 ZINC000408961779 560658312 /nfs/dbraw/zinc/65/83/12/560658312.db2.gz DYUFHMOUVHMUJC-CPNJWEJPSA-N 0 0 420.450 4.286 40 30 HIEBRN C[C@@H]1CCCCN1c1nc(NN=Cc2ccc(F)cc2)nc(Nc2ccccc2F)n1 ZINC000408976089 560660435 /nfs/dbraw/zinc/66/04/35/560660435.db2.gz PHVOEQOHTBISKZ-PVLQNKMRSA-N 0 0 423.471 4.140 40 30 HIEBRN N#CCOc1ccc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)cc1Br ZINC000409036251 560668778 /nfs/dbraw/zinc/66/87/78/560668778.db2.gz BFACZWSEHQHCGM-HCDFXORVSA-N 0 0 422.098 4.065 40 30 HIEBRN CN1C2=C(C(=O)CCC2)C(c2cc(Br)ccc2O)C2=C1CCCC2=O ZINC000409036649 560668828 /nfs/dbraw/zinc/66/88/28/560668828.db2.gz SARNEGBCRSJGQO-UHFFFAOYSA-N 0 0 402.288 4.198 40 30 HIEBRN CCOc1cc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)cc(Cl)c1OCC#N ZINC000409042061 560669012 /nfs/dbraw/zinc/66/90/12/560669012.db2.gz XHOXNCZSEPFKNO-VAPIAZESSA-N 0 0 421.700 4.355 40 30 HIEBRN O=C(O/N=C(/Cc1ccccc1)c1cccs1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 ZINC000409057146 560670533 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COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1ccc(OCc2ccc(C)cc2)cc1 ZINC000409128484 560681338 /nfs/dbraw/zinc/68/13/38/560681338.db2.gz IJQLMQXTJQHKAR-NRFANRHFSA-N 0 0 419.477 4.038 40 30 HIEBRN COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1ccccc1OCc1cccc(C)c1 ZINC000409143245 560684135 /nfs/dbraw/zinc/68/41/35/560684135.db2.gz MBZQMRYGDORAJA-OAQYLSRUSA-N 0 0 419.477 4.038 40 30 HIEBRN C#CCOc1c(Cl)cc(/C=C2/NC(=O)N(c3ccc(Cl)cc3)C2=O)cc1OC ZINC000409174916 560686971 /nfs/dbraw/zinc/68/69/71/560686971.db2.gz VPRDRNUBHWJIEQ-MHWRWJLKSA-N 0 0 417.248 4.111 40 30 HIEBRN Cc1ccccc1N=C1NC(=O)/C(=C/c2ccc(OCC(=O)OC(C)C)cc2)S1 ZINC000409186354 560689044 /nfs/dbraw/zinc/68/90/44/560689044.db2.gz AVDKBWAYVNZSBI-UNOMPAQXSA-N 0 0 410.495 4.217 40 30 HIEBRN C=CCc1cc(/C=C2\SC(=S)N(n3c(C)ccc3C)C2=O)cc(OC)c1OC ZINC000409197492 560690638 /nfs/dbraw/zinc/69/06/38/560690638.db2.gz GXFXUDASHXMEBF-PDGQHHTCSA-N 0 0 414.552 4.388 40 30 HIEBRN C#CCOc1ccc(/C=C2/S/C(=N/c3ccc(F)cc3)N(CC)C2=O)cc1OC ZINC000409232055 560700384 /nfs/dbraw/zinc/70/03/84/560700384.db2.gz MTSYZRDVRNSDFY-NFVLHAOASA-N 0 0 410.470 4.470 40 30 HIEBRN C=CCOc1ccc(/C=C2/NC(=O)N(Cc3ccccc3)C2=O)cc1Br ZINC000409249728 560702103 /nfs/dbraw/zinc/70/21/03/560702103.db2.gz VKPCAACKXUSJDC-SFQUDFHCSA-N 0 0 413.271 4.107 40 30 HIEBRN C#CCOc1ccccc1C=Nn1c(=O)c2cc(Br)ccc2nc1C(C)C ZINC000409293034 560706850 /nfs/dbraw/zinc/70/68/50/560706850.db2.gz GSBJLJSOWAGUNP-UHFFFAOYSA-N 0 0 424.298 4.177 40 30 HIEBRN COc1cccc(C=Nn2c(=O)c3ccccc3nc2C2CCCCC2)c1OC(C)=O ZINC000409286852 560706982 /nfs/dbraw/zinc/70/69/82/560706982.db2.gz XBYAXSHLTRQHAU-UHFFFAOYSA-N 0 0 419.481 4.260 40 30 HIEBRN COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3ccccc3O)cc21 ZINC000409295340 560706990 /nfs/dbraw/zinc/70/69/90/560706990.db2.gz DUBNHQCHFZNFBJ-UHFFFAOYSA-N 0 0 411.417 4.406 40 30 HIEBRN COc1cccc(C=Nn2c(=O)c3ccccc3nc2-c2cc3ccccc3o2)c1O ZINC000409289927 560707193 /nfs/dbraw/zinc/70/71/93/560707193.db2.gz PTYCJOKMKLYMNW-UHFFFAOYSA-N 0 0 411.417 4.406 40 30 HIEBRN C=CCn1c(COc2ccccc2OC)nnc1SCC(=O)Nc1ccc(C)cc1 ZINC000409329664 560710155 /nfs/dbraw/zinc/71/01/55/560710155.db2.gz HFUILPBYOVNMIU-UHFFFAOYSA-N 0 0 424.526 4.091 40 30 HIEBRN CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cccn1CC ZINC000409324964 560710868 /nfs/dbraw/zinc/71/08/68/560710868.db2.gz VQNSEPIQADXSTQ-CYBMUJFWSA-N 0 0 401.308 4.376 40 30 HIEBRN CCOc1cc(C=NN2C(=O)CSC2=S)ccc1OCc1cccc(C)c1 ZINC000409339592 560711011 /nfs/dbraw/zinc/71/10/11/560711011.db2.gz WPWPWMBVABKRRT-SRZZPIQSSA-N 0 0 400.525 4.167 40 30 HIEBRN C=CCOc1cccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(CC)cc3)C2=O)c1 ZINC000409339358 560712847 /nfs/dbraw/zinc/71/28/47/560712847.db2.gz UNAQLSFOMMBVBN-XSFVSMFZSA-N 0 0 422.506 4.489 40 30 HIEBRN COc1cc(C=NN2C(=O)CSC2=S)ccc1OCc1ccccc1Cl ZINC000409350739 560713669 /nfs/dbraw/zinc/71/36/69/560713669.db2.gz YWSUITVXESXFIP-UKWGHVSLSA-N 0 0 406.916 4.122 40 30 HIEBRN COc1ccc(Cl)cc1-n1c(C)cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)c1C ZINC000409361266 560714843 /nfs/dbraw/zinc/71/48/43/560714843.db2.gz RKJJCLHYZQVPHN-UHFFFAOYSA-N 0 0 422.872 4.054 40 30 HIEBRN C=CCn1c(CSCc2ccc(F)cc2)nnc1SCC(=O)NC1CCCC1 ZINC000409358270 560715721 /nfs/dbraw/zinc/71/57/21/560715721.db2.gz DLIGCBHEHSRMGR-UHFFFAOYSA-N 0 0 420.579 4.188 40 30 HIEBRN N#CCOc1ccc(C=C2SC(=O)N(CC(=O)c3ccc(Cl)cc3)C2=O)cc1 ZINC000409359577 560715953 /nfs/dbraw/zinc/71/59/53/560715953.db2.gz OXZKXDRJMMJTPR-WQRHYEAKSA-N 0 0 412.854 4.162 40 30 HIEBRN Cc1ccc(NC(=O)CO/N=C\c2ccccc2OCc2ccc([N+](=O)[O-])cc2)cc1 ZINC000409377733 560718123 /nfs/dbraw/zinc/71/81/23/560718123.db2.gz JIPNEAORWOBXGA-OYKKKHCWSA-N 0 0 419.437 4.471 40 30 HIEBRN O=c1c2ccccc2nc(-c2ccccc2)n1N=Cc1ccc(O)c(Br)c1 ZINC000409401674 560720882 /nfs/dbraw/zinc/72/08/82/560720882.db2.gz DZNCWAWNPYDLKA-UHFFFAOYSA-N 0 0 420.266 4.414 40 30 HIEBRN C=CCn1c(SCC(=O)Nc2ccc(C)cc2C)nnc1-c1ccc(OC)cc1 ZINC000006148086 560739788 /nfs/dbraw/zinc/73/97/88/560739788.db2.gz MCQSNMSNCYRXKZ-UHFFFAOYSA-N 0 0 408.527 4.487 40 30 HIEBRN C=CCn1c(Cc2ccc(OC)cc2)nnc1SCC(=O)Nc1ccccc1C ZINC000008571389 560755836 /nfs/dbraw/zinc/75/58/36/560755836.db2.gz GHLNYCSEVFEJCW-UHFFFAOYSA-N 0 0 408.527 4.103 40 30 HIEBRN COc1cc([C@H]2[C@H](C#N)C(=O)Nc3nc4ccccc4n32)ccc1OCCC(C)C ZINC000009262322 560758227 /nfs/dbraw/zinc/75/82/27/560758227.db2.gz SKSFWCFEOADYPQ-KKSFZXQISA-N 0 0 404.470 4.151 40 30 HIEBRN C=CCN(Cc1ccc(C(=O)N[C@H](C)CCC)cc1)S(=O)(=O)c1ccc(C)cc1 ZINC000260566882 560798046 /nfs/dbraw/zinc/79/80/46/560798046.db2.gz YWVCOKNQKLDDHN-LJQANCHMSA-N 0 0 414.571 4.290 40 30 HIEBRN O=C1C[C@@H](c2ccco2)CC2=Nc3nc(C(F)(F)F)nn3[C@H](c3ccc(O)cc3)C12 ZINC000013816159 560829916 /nfs/dbraw/zinc/82/99/16/560829916.db2.gz FJVULXVBRSXSRX-APPDUMDISA-N 0 0 416.359 4.011 40 30 HIEBRN C=CCn1c(SCC(=O)Nc2cc([N+](=O)[O-])ccc2Cl)nnc1-c1ccco1 ZINC000014060179 560838194 /nfs/dbraw/zinc/83/81/94/560838194.db2.gz RSIKWTHTFPXAAE-UHFFFAOYSA-N 0 0 419.850 4.017 40 30 HIEBRN C=CCn1c(COc2cccc(C)c2)nnc1SCC(=O)Nc1cccc(OC)c1 ZINC000014133293 560838745 /nfs/dbraw/zinc/83/87/45/560838745.db2.gz HKECMCIJQUAJTC-UHFFFAOYSA-N 0 0 424.526 4.091 40 30 HIEBRN CC(=O)/N=C1\S/C(=C\c2cc3c(cc2Cl)OCO3)C(=O)N1c1ccc(F)cc1 ZINC000016138774 560859817 /nfs/dbraw/zinc/85/98/17/560859817.db2.gz POEYUWSYQSUSCD-AEPKTBMXSA-N 0 0 418.833 4.231 40 30 HIEBRN CCOc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2C[C@@H]2CCCO2)cc1 ZINC000018067352 560871054 /nfs/dbraw/zinc/87/10/54/560871054.db2.gz RLFXEELXLYYRCX-RBBKRZOGSA-N 0 0 421.493 4.151 40 30 HIEBRN C[C@H]1C[C@H](C)CN(c2nc3ccccc3nc2[C@@H](C#N)C(=O)NCc2ccccc2)C1 ZINC000004837326 568421178 /nfs/dbraw/zinc/42/11/78/568421178.db2.gz KZKWECNOANXDFR-CMKODMSKSA-N 0 0 413.525 4.036 40 30 HIEBRN CCCOc1c(Br)cc(/C=N/NCc2ccccc2OC)cc1OC ZINC000020763065 568458616 /nfs/dbraw/zinc/45/86/16/568458616.db2.gz RRWQUIHYWAHDMK-CIAFOILYSA-N 0 0 407.308 4.379 40 30 HIEBRN C=CCn1c(SCC(=O)Nc2cc(F)ccc2C)nnc1-c1ccc(OC)cc1 ZINC000021991885 568472736 /nfs/dbraw/zinc/47/27/36/568472736.db2.gz BKBMECBVEAEFBS-UHFFFAOYSA-N 0 0 412.490 4.318 40 30 HIEBRN COc1ccccc1NC(=O)c1sc(NC(=O)Cc2ccccc2)c(C#N)c1C ZINC000000838379 568501983 /nfs/dbraw/zinc/50/19/83/568501983.db2.gz VUGVHESCILAUHA-UHFFFAOYSA-N 0 0 405.479 4.370 40 30 HIEBRN CCc1ccc2c(c1)/C(=N/N=C1/c3ccccc3-c3nc4ccccc4nc31)C(=O)N2 ZINC000059488024 568707856 /nfs/dbraw/zinc/70/78/56/568707856.db2.gz PYJPSZSJMWQPCA-IADYIPOJSA-N 0 0 403.445 4.366 40 30 HIEBRN CCCCn1cc(CN2CCC[C@@H]2c2ccnc(Nc3ccc(C#N)nc3)n2)c(C)n1 ZINC000585295016 568746589 /nfs/dbraw/zinc/74/65/89/568746589.db2.gz YENJMWSQVPJORT-JOCHJYFZSA-N 0 0 416.533 4.129 40 30 HIEBRN CC(C)(C)[C@H]1CCc2c(C#N)c(NC(=O)COC(=O)c3ccccc3N)sc2C1 ZINC000006022909 568835421 /nfs/dbraw/zinc/83/54/21/568835421.db2.gz MXJJZBROBFDSDO-ZDUSSCGKSA-N 0 0 411.527 4.148 40 30 HIEBRN N#CC1(C#N)[C@@H](c2ccc(Br)cc2)[C@H]1S(=O)(=O)c1ccc(Cl)cc1 ZINC000218234879 568836732 /nfs/dbraw/zinc/83/67/32/568836732.db2.gz VRJNPZILLQFPQT-JKSUJKDBSA-N 0 0 421.703 4.076 40 30 HIEBRN CCOc1cc(/C=N\O)cc(I)c1OCc1cccc(F)c1 ZINC000100250384 568935944 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569339461 /nfs/dbraw/zinc/33/94/61/569339461.db2.gz GMJZEWGOAAPUSV-FVOSJULTSA-N 0 0 408.401 4.238 40 30 HIEBRN N#Cc1ccccc1NC(=O)CSc1nnc(-c2ccc(Br)cc2)o1 ZINC000008758988 569341876 /nfs/dbraw/zinc/34/18/76/569341876.db2.gz UBUPLUKAFZBDCR-UHFFFAOYSA-N 0 0 415.272 4.102 40 30 HIEBRN CCOc1cc(/C=N/NCc2ccc(Cl)cc2)cc(Cl)c1OCC(=O)OC ZINC000010119111 569343002 /nfs/dbraw/zinc/34/30/02/569343002.db2.gz AHTQIQNDSFBWSE-FOKLQQMPSA-N 0 0 411.285 4.068 40 30 HIEBRN C=CCn1c(SCC(=O)Nc2ccc(C)c([N+](=O)[O-])c2)nnc1-c1ccccc1C ZINC000033737274 569351234 /nfs/dbraw/zinc/35/12/34/569351234.db2.gz RQZDTVTYYBLGHH-UHFFFAOYSA-N 0 0 423.498 4.387 40 30 HIEBRN CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccc(OC)c(OCC)c1 ZINC000005489142 569361761 /nfs/dbraw/zinc/36/17/61/569361761.db2.gz DPPBKVKCBATNMG-OAQYLSRUSA-N 0 0 419.477 4.225 40 30 HIEBRN C=CCc1cc(/C=N/NC(=S)NCC)cc(OC)c1OCc1ccc(Cl)cc1 ZINC000033740989 569362475 /nfs/dbraw/zinc/36/24/75/569362475.db2.gz AESXNSAQCRCLOD-ZMOGYAJESA-N 0 0 417.962 4.474 40 30 HIEBRN Cc1cc(C)n(CC(=O)Nc2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)c(=O)c1C#N ZINC000409412255 569387208 /nfs/dbraw/zinc/38/72/08/569387208.db2.gz CHIGXIIDYGSFRC-OAHLLOKOSA-N 0 0 422.554 4.060 40 30 HIEBRN N#Cc1ccccc1Nc1cc(-c2cccc(OC(F)(F)F)c2)nc(NC2CC2)n1 ZINC000329056143 569424877 /nfs/dbraw/zinc/42/48/77/569424877.db2.gz VRQHKMGXDUTPDG-UHFFFAOYSA-N 0 0 411.387 4.076 40 30 HIEBRN N#CC1(C#N)[C@@H]2C=Cc3ccccc3N2[C@H](C(=O)c2ccccc2)[C@H]1c1cccnc1 ZINC000001106678 845002652 /nfs/dbraw/zinc/00/26/52/845002652.db2.gz FWYZPEJXKRUYAS-VXNXHJTFSA-N 0 0 402.457 4.366 40 30 HIEBRN N#Cc1cccc(-c2ccc3n(c2=O)C[C@H]2C[C@@H]3CN(C(=O)Nc3ccccc3)C2)c1 ZINC000005413572 291269186 /nfs/dbraw/zinc/26/91/86/291269186.db2.gz UDACRKYJOYNLQZ-AZUAARDMSA-N 0 0 410.477 4.038 40 30 biogenic,in-vitro HIEBRN C=CCN(Cc1ccc(C(=O)N(C)c2ccccc2)cc1)S(=O)(=O)c1ccccc1 ZINC000224473334 518777136 /nfs/dbraw/zinc/77/71/36/518777136.db2.gz WJPIAUJWQNEDRN-UHFFFAOYSA-N 0 0 420.534 4.340 40 30 HIEBRN C=CCN(Cc1nc(-c2cccs2)no1)S(=O)(=O)c1ccc(C(C)C)cc1 ZINC000022257132 518801354 /nfs/dbraw/zinc/80/13/54/518801354.db2.gz DMUAXJXBLHNCST-UHFFFAOYSA-N 0 0 403.529 4.298 40 30 HIEBRN C=CCN(c1ccccc1Cl)S(=O)(=O)c1ccc(OC)c(Br)c1 ZINC000224876062 518820465 /nfs/dbraw/zinc/82/04/65/518820465.db2.gz DJALNGJIIOTBLH-UHFFFAOYSA-N 0 0 416.724 4.492 40 30 HIEBRN C=CCNC(=O)[C@]1(Cc2cccc(-c3cccnc3)c2)CCCN(C(=O)C(C)(C)C)C1 ZINC000072391243 518930879 /nfs/dbraw/zinc/93/08/79/518930879.db2.gz SCHBEGNLRXLRAW-SANMLTNESA-N 0 0 419.569 4.248 40 30 HIEBRN CCOc1cc(Br)cc(/C=N/c2ccccc2N2CCOCC2)c1O ZINC000032115301 520651045 /nfs/dbraw/zinc/65/10/45/520651045.db2.gz DSLDZYKDTLALSW-FYJGNVAPSA-N 0 0 405.292 4.141 40 30 HIEBRN CCOC(=O)COc1ccc2c(c1C)O/C(=C\c1cn(C)c3ccc(OC)cc13)C2=O ZINC000028182662 520805496 /nfs/dbraw/zinc/80/54/96/520805496.db2.gz PQDSJWDMWBMIPN-FBHDLOMBSA-N 0 0 421.449 4.053 40 30 HIEBRN COc1ccc(N2C(=O)C(O)=C(C(=O)c3ccc(C)cc3)[C@H]2c2ccccn2)cc1 ZINC000019138721 524384453 /nfs/dbraw/zinc/38/44/53/524384453.db2.gz HSMVEYMWWRDRSB-OAQYLSRUSA-N 0 0 400.434 4.182 40 30 HIEBRN CSc1nc2n(n1)[C@@H](c1cccc(Br)c1)C1C(=O)C[C@H](C)CC1=N2 ZINC000022608394 526217440 /nfs/dbraw/zinc/21/74/40/526217440.db2.gz HWNNVSFVJOJAPH-PSLIRLAXSA-N 0 0 405.321 4.031 40 30 HIEBRN C=CCn1c(SCC(=O)Nc2cccc(Cl)c2)nnc1-c1ccccc1O ZINC000408600466 557510765 /nfs/dbraw/zinc/51/07/65/557510765.db2.gz ZEWYWBMXFLIHPP-UHFFFAOYSA-N 0 0 400.891 4.221 40 30 HIEBRN CC(=O)c1nn(-c2cc(Cl)ccc2Cl)/c(=N/N=C/c2cccc(O)c2)s1 ZINC000005726505 557671148 /nfs/dbraw/zinc/67/11/48/557671148.db2.gz KNSSGESCHWKBBC-PGJJUSORSA-N 0 0 407.282 4.084 40 30 HIEBRN Cc1ccc(/N=C2/NC(=O)/C(=C\c3ccc(N4CCOCC4)cc3C)S2)c(C)c1 ZINC000006330780 557699442 /nfs/dbraw/zinc/69/94/42/557699442.db2.gz GEBDRQBSGVVLOE-KGENOOAVSA-N 0 0 407.539 4.340 40 30 HIEBRN N#Cc1cc2c(nc1SCC(=O)Nc1nnc(-c3ccccc3)s1)CCCCC2 ZINC000006474526 557704278 /nfs/dbraw/zinc/70/42/78/557704278.db2.gz AVBLNONYRGIGLX-UHFFFAOYSA-N 0 0 421.551 4.471 40 30 HIEBRN CCn1c2ccccc2nc1NN=Cc1cc(Br)c(OC)cc1OC ZINC000408691994 557707876 /nfs/dbraw/zinc/70/78/76/557707876.db2.gz AUQUYANCQJMMEM-RGVLZGJSSA-N 0 0 403.280 4.282 40 30 HIEBRN N=C(NOC(=O)Nc1ccc(CSc2ccc(Cl)cc2)o1)c1ccccn1 ZINC000006591112 557709325 /nfs/dbraw/zinc/70/93/25/557709325.db2.gz AVOHLEOMELJOTQ-UHFFFAOYSA-N 0 0 402.863 4.489 40 30 HIEBRN CCCCCCCCCNC(=O)C(=O)Nc1ccccc1C(=O)NCc1ccco1 ZINC000408708694 557735042 /nfs/dbraw/zinc/73/50/42/557735042.db2.gz KZEUPWCIQYCISC-UHFFFAOYSA-N 0 0 413.518 4.015 40 30 HIEBRN CCCCCCCCCNC(=O)C(=O)Nc1ccccc1C(=O)NCc1ccccc1 ZINC000408709940 557738889 /nfs/dbraw/zinc/73/88/89/557738889.db2.gz ZSQSWTBJEPYJEL-UHFFFAOYSA-N 0 0 423.557 4.422 40 30 HIEBRN COc1ccc(Br)cc1/C=C1\SC(=Nc2ccccc2OC)NC1=O ZINC000408721028 557768782 /nfs/dbraw/zinc/76/87/82/557768782.db2.gz IGHMCJPTAITZSH-YBEGLDIGSA-N 0 0 419.300 4.358 40 30 HIEBRN O=C1N/C(=N/c2ccccc2Br)S/C1=C\c1ccc2c(c1)OCO2 ZINC000008435822 557788899 /nfs/dbraw/zinc/78/88/99/557788899.db2.gz HLPBVILXCXEBDO-NVNXTCNLSA-N 0 0 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557316594 /nfs/dbraw/zinc/31/65/94/557316594.db2.gz XTJHEJNOIQVNIH-ATVHPVEESA-N 0 0 413.296 4.353 40 30 HIEBRN C#CCOc1ccc([C@@H](C[N+](=O)[O-])Sc2nnc(C)n2-c2cccc(C)c2)cc1 ZINC000408572458 557469493 /nfs/dbraw/zinc/46/94/93/557469493.db2.gz RFJGVXBENIJTNR-HXUWFJFHSA-N 0 0 408.483 4.006 40 30 HIEBRN COc1ccc(NC(=O)COc2cccc(C=C3C(=O)c4ccccc4C3=O)c2)cc1 ZINC000408574821 557478416 /nfs/dbraw/zinc/47/84/16/557478416.db2.gz DROCVYYRWNGCPB-UHFFFAOYSA-N 0 0 413.429 4.175 40 30 HIEBRN CCOc1cccc(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)C2c4ccccc4C3c3ccccc32)c1 ZINC000408589262 557494144 /nfs/dbraw/zinc/49/41/44/557494144.db2.gz LDDZJPHDWZHINS-VLSPTERQSA-N 0 0 422.484 4.311 40 30 HIEBRN O=C(COc1ccccc1/C=N/OCc1cccc([N+](=O)[O-])c1)Nc1ccccc1 ZINC000408589231 557497330 /nfs/dbraw/zinc/49/73/30/557497330.db2.gz DIJHDXGFYRPEBJ-OEAKJJBVSA-N 0 0 405.410 4.163 40 30 HIEBRN C=CCOc1ccc(/C=N/OCc2ccccc2C#N)cc1I ZINC000408592669 557506281 /nfs/dbraw/zinc/50/62/81/557506281.db2.gz NHPAMSYIJFKVQK-CIAFOILYSA-N 0 0 418.234 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/nfs/dbraw/zinc/78/67/29/557786729.db2.gz KSPDUDFRUQLVNG-LFVJCYFKSA-N 0 0 406.507 4.193 40 30 HIEBRN O=C1N/C(=N/c2ccccc2Br)S/C1=C\c1cccc([N+](=O)[O-])c1 ZINC000008435823 557788828 /nfs/dbraw/zinc/78/88/28/557788828.db2.gz HIVJZGIOHGEJIJ-ZROIWOOFSA-N 0 0 404.245 4.249 40 30 HIEBRN O=[N+]([O-])c1ccc(Oc2ccc(CN=Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc2)nc1 ZINC000408738908 557809144 /nfs/dbraw/zinc/80/91/44/557809144.db2.gz PVRZMYXGHXDPQJ-KEBDBYFISA-N 0 0 424.329 4.045 40 30 HIEBRN O=C1[C@@H](c2ccccc2)S/C(=N/S(=O)(=O)c2ccccc2)N1c1ccccc1 ZINC000009667504 557847923 /nfs/dbraw/zinc/84/79/23/557847923.db2.gz HBGPCBZZRFSQQG-XKXPVHLMSA-N 0 0 408.504 4.253 40 30 HIEBRN CC(C)c1ccc([C@H]2c3c(=O)[nH]c(N4CCCCC4)nc3NC3=C2C(=O)CCC3)cc1 ZINC000019820006 558290418 /nfs/dbraw/zinc/29/04/18/558290418.db2.gz QORZKVWFPXIVRD-HXUWFJFHSA-N 0 0 418.541 4.448 40 30 HIEBRN C=CCOc1cccc(NC(=O)[C@@H](CC)N(c2cc(C)cc(C)c2)S(C)(=O)=O)c1 ZINC000220573001 558417382 /nfs/dbraw/zinc/41/73/82/558417382.db2.gz SBEMJEGWYCLUAI-OAQYLSRUSA-N 0 0 416.543 4.052 40 30 HIEBRN O=C1C(O)=C(c2ccccc2)[C@@]12CS[C@]1(CS2)C(=O)C(O)=C1c1ccccc1 ZINC000028087504 558690802 /nfs/dbraw/zinc/69/08/02/558690802.db2.gz ODTMCQFJRBEHHM-VXKWHMMOSA-N 0 0 408.500 4.048 40 30 HIEBRN Cc1[nH]c(=O)nc(NN=Cc2ccc(Cl)cc2)c1C(=O)Nc1ccc(Cl)cc1 ZINC000031820420 558752625 /nfs/dbraw/zinc/75/26/25/558752625.db2.gz NWOXODRDGLSXDB-YVNNLAQVSA-N 0 0 416.268 4.083 40 30 HIEBRN CC(=O)Oc1ccc([C@@H]2Nc3c(c(C)nn3C(C)=O)C3=C2C(=O)CC(C)(C)C3)cc1 ZINC000016266215 558782266 /nfs/dbraw/zinc/78/22/66/558782266.db2.gz LEBWHEZFBRMFPG-NRFANRHFSA-N 0 0 407.470 4.086 40 30 HIEBRN N#CC(=NNc1cccc(Cl)c1)C1=NC(=O)/C(=N/Nc2cccc(Cl)c2)S1 ZINC000016398878 558789515 /nfs/dbraw/zinc/78/95/15/558789515.db2.gz RVSFGXYGWMYDLN-MNXXMNJASA-N 0 0 417.281 4.382 40 30 HIEBRN C=C1C(=NC(=O)c2ccc(C)cc2)C(=C)C(Br)C(=O)C1Br ZINC000016779977 558806822 /nfs/dbraw/zinc/80/68/22/558806822.db2.gz RKHBGQZGXSSOSM-UHFFFAOYSA-N 0 0 411.093 4.497 40 30 HIEBRN O=C1C=CC(=NNc2ccc(NS(=O)(=O)c3ccccc3)cc2)c2ccccc21 ZINC000100436355 558882594 /nfs/dbraw/zinc/88/25/94/558882594.db2.gz RRGMYGFTTQALRD-DARPEHSRSA-N 0 0 403.463 4.056 40 30 HIEBRN Cc1ccc(NC(=O)C2=Cc3ccccc3C(=NNc3ccccc3O)C2=O)c(C)c1 ZINC000100796702 559141003 /nfs/dbraw/zinc/14/10/03/559141003.db2.gz ZVNUDNGOWJBORX-WEMUOSSPSA-N 0 0 411.461 4.430 40 30 HIEBRN C=CCN(c1ccccc1Br)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1 ZINC000224773562 559256942 /nfs/dbraw/zinc/25/69/42/559256942.db2.gz PXMXUCNERAUSHH-UHFFFAOYSA-N 0 0 411.277 4.047 40 30 HIEBRN C=CCN(c1ccc(F)c(F)c1)S(=O)(=O)c1ccc(OC)c(Br)c1 ZINC000224885748 559261145 /nfs/dbraw/zinc/26/11/45/559261145.db2.gz MJFYIUGWPKJPDT-UHFFFAOYSA-N 0 0 418.259 4.117 40 30 HIEBRN C=CCN(c1cc(C(=O)OCC)ccc1C)S(=O)(=O)c1ccc(OC)c(Cl)c1 ZINC000224968723 559265394 /nfs/dbraw/zinc/26/53/94/559265394.db2.gz AWFXWPUVVCSOFW-UHFFFAOYSA-N 0 0 423.918 4.215 40 30 HIEBRN C=CCN(c1ccc(Br)c(C)c1)S(=O)(=O)c1cccc([N+](=O)[O-])c1 ZINC000225006151 559267592 /nfs/dbraw/zinc/26/75/92/559267592.db2.gz YDOLFZSAOILWKE-UHFFFAOYSA-N 0 0 411.277 4.047 40 30 HIEBRN C=CCNC(=S)Nc1nc(Oc2ccccc2)cc(N2CCc3ccccc3C2)n1 ZINC000225925431 559272458 /nfs/dbraw/zinc/27/24/58/559272458.db2.gz FWVXIFSMIMWMOQ-UHFFFAOYSA-N 0 0 417.538 4.304 40 30 HIEBRN COc1cc(NC(=O)CSc2nc3cc(C)cc(C)c3cc2C#N)cc(OC)c1 ZINC000001354400 560577249 /nfs/dbraw/zinc/57/72/49/560577249.db2.gz NMTFGRKIWGGTIB-UHFFFAOYSA-N 0 0 407.495 4.471 40 30 HIEBRN CCOc1cc(C#N)cc(Br)c1OCC(=O)Nc1cc(C)ccc1C ZINC000005476025 560593077 /nfs/dbraw/zinc/59/30/77/560593077.db2.gz GYOKWKLUMQPBBP-UHFFFAOYSA-N 0 0 403.276 4.354 40 30 HIEBRN CCOC(=O)C(Sc1nc(-c2ccccc2)cc(C(F)(F)F)c1C#N)=C(C)O ZINC000004451079 560607006 /nfs/dbraw/zinc/60/70/06/560607006.db2.gz GSXVHNDGFWEXGG-MRXNPFEDSA-N 0 0 408.401 4.252 40 30 HIEBRN COc1cccc([C@@H]2C(C(=O)Nc3cccc(C)n3)=C(C)NC3=C2C(=O)C[C@@H](C)C3)c1 ZINC000004802901 560608931 /nfs/dbraw/zinc/60/89/31/560608931.db2.gz PLSTVYFMDHSYJD-LFVRLGFBSA-N 0 0 417.509 4.251 40 30 HIEBRN CCc1ccc2nc(SCC(=O)Nc3ccc(OC)c(OC)c3)c(C#N)cc2c1 ZINC000004848961 560610459 /nfs/dbraw/zinc/61/04/59/560610459.db2.gz FRCKNRNZHDDDDI-UHFFFAOYSA-N 0 0 407.495 4.417 40 30 HIEBRN COc1ccc([C@H]2C(C(=O)Nc3ccc(C)cn3)=C(C)NC3=C2C(=O)C[C@H](C)C3)cc1 ZINC000004944109 560616163 /nfs/dbraw/zinc/61/61/63/560616163.db2.gz RMYOMFWUNSQUID-CMJOXMDJSA-N 0 0 417.509 4.251 40 30 HIEBRN COC(=O)c1ccc(COc2ccc(C=NNc3ccc([N+](=O)[O-])cc3)cc2)cc1 ZINC000004964421 560620875 /nfs/dbraw/zinc/62/08/75/560620875.db2.gz BPXSCTHKRFEAOA-OEAKJJBVSA-N 0 0 405.410 4.406 40 30 HIEBRN CCc1ccc(N=C2NC(=O)/C(=C/c3cc(OC)c(OC)cc3[N+](=O)[O-])S2)cc1 ZINC000408764009 560629545 /nfs/dbraw/zinc/62/95/45/560629545.db2.gz HTQIUIUFJJJTRM-ZDLGFXPLSA-N 0 0 413.455 4.066 40 30 HIEBRN C#CCOc1ccc([C@@H]2S[C@@H](C)C(=O)Nc3c2c(C)nn3-c2ccccc2)cc1 ZINC000006678992 560633136 /nfs/dbraw/zinc/63/31/36/560633136.db2.gz MCZBGMIWQZOCII-KKSFZXQISA-N 0 0 403.507 4.356 40 30 HIEBRN O=S(=O)(NCc1ccc(/C=N/c2ccc(Br)cc2)o1)c1ccccc1 ZINC000408773105 560639266 /nfs/dbraw/zinc/63/92/66/560639266.db2.gz GJLQLEXZJHYRJO-UDWIEESQSA-N 0 0 419.300 4.271 40 30 HIEBRN C/N=C1\S/C(=C\c2cc(C)n(-c3ccc(Br)cc3)c2C)C(=O)N1C ZINC000408773775 560639358 /nfs/dbraw/zinc/63/93/58/560639358.db2.gz SLQCUCUIBANTRC-XXUJCTABSA-N 0 0 404.333 4.389 40 30 HIEBRN COc1ccc(Cl)cc1NC1NC(=O)/C(=C/c2ccccc2OCC#N)S1 ZINC000408805189 560643300 /nfs/dbraw/zinc/64/33/00/560643300.db2.gz JJFQSFVZUZNUOX-UHFFFAOYSA-N 0 0 400.867 4.014 40 30 HIEBRN CCOC(=O)Cn1c(C)c(/C=C2\SC(=Nc3ccccc3)NC2=O)c2ccccc21 ZINC000408808761 560643750 /nfs/dbraw/zinc/64/37/50/560643750.db2.gz FKJPYXZWYDAXEJ-MOSHPQCFSA-N 0 0 419.506 4.404 40 30 HIEBRN C=CCOc1ccc([C@H]2C3=C(NC(C)=C2C(=O)OCC)c2ccccc2C3=O)cc1 ZINC000408841814 560646156 /nfs/dbraw/zinc/64/61/56/560646156.db2.gz HTQXRHMTDMVZBM-OAQYLSRUSA-N 0 0 401.462 4.383 40 30 HIEBRN O=[N+]([O-])c1ccc(COc2ccc(/C=N/NC(=S)Nc3ccccc3)cc2)cc1 ZINC000408861511 560648133 /nfs/dbraw/zinc/64/81/33/560648133.db2.gz COFGTDYJDRYFBP-HYARGMPZSA-N 0 0 406.467 4.494 40 30 HIEBRN COC(=O)c1ccc(Cl)c(/N=C/c2ccc(O)c(I)c2)c1 ZINC000408904661 560651798 /nfs/dbraw/zinc/65/17/98/560651798.db2.gz MTOKSFXNCUMFCQ-QGMBQPNBSA-N 0 0 415.614 4.187 40 30 HIEBRN CCOc1ccc(N=C2NC(=O)/C(=C\c3cccn3-c3ccc(O)cc3)S2)cc1 ZINC000408950947 560656724 /nfs/dbraw/zinc/65/67/24/560656724.db2.gz GXVVXSQHSSCSKC-XSFVSMFZSA-N 0 0 405.479 4.473 40 30 HIEBRN C=C[C@H](C)N1C(=O)S/C(=C\c2cc(Br)c(Br)o2)C1=O ZINC000408949285 560657171 /nfs/dbraw/zinc/65/71/71/560657171.db2.gz ALXBTOUCGZTGAD-OHGWLYEESA-N 0 0 407.083 4.415 40 30 HIEBRN COC(=O)c1ccc(/N=C/c2ccc(O)c(I)c2)cc1Cl ZINC000408963534 560658752 /nfs/dbraw/zinc/65/87/52/560658752.db2.gz OHRIMIKKDNHFTB-QGMBQPNBSA-N 0 0 415.614 4.187 40 30 HIEBRN Cc1cc(/C=N\c2ccc(C)c(Cl)c2)c(C)n1-c1ccc(S(N)(=O)=O)cc1 ZINC000408968464 560659484 /nfs/dbraw/zinc/65/94/84/560659484.db2.gz ZBJJOLPRWNEBFO-FMCGGJTJSA-N 0 0 401.919 4.454 40 30 HIEBRN COC(=O)C1=C(C)N(c2ccc(Br)cc2)C(=Cc2ccc(O)cc2)C1=O ZINC000408982289 560661059 /nfs/dbraw/zinc/66/10/59/560661059.db2.gz DCLUCUQPWPMDIX-GZTJUZNOSA-N 0 0 414.255 4.032 40 30 HIEBRN C=CCOc1cccc(/C=C2\C(=O)N(c3ccc(OC)cc3)C(C)=C2C(=O)OC)c1 ZINC000408998082 560663363 /nfs/dbraw/zinc/66/33/63/560663363.db2.gz HYIPZURCDGWHQF-QNGOZBTKSA-N 0 0 405.450 4.137 40 30 HIEBRN Cc1nn(-c2ccc(C)cc2C)c(C)c1CN=Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000408998890 560663476 /nfs/dbraw/zinc/66/34/76/560663476.db2.gz QSRZPEGZQDVAKS-NHDPSOOVSA-N 0 0 408.418 4.368 40 30 HIEBRN Cc1ccccc1NC(=O)COc1ccc(C=NNc2ccc([N+](=O)[O-])cc2)cc1 ZINC000409005190 560664387 /nfs/dbraw/zinc/66/43/87/560664387.db2.gz DKRYBCOCAYOQLH-UCQKPKSFSA-N 0 0 404.426 4.367 40 30 HIEBRN COc1cc(/C=N/c2ccc([N+](=O)[O-])cc2)ccc1OCC(=O)Nc1ccccc1 ZINC000409047952 560669741 /nfs/dbraw/zinc/66/97/41/560669741.db2.gz QDFKQCINRRPWBG-OEAKJJBVSA-N 0 0 405.410 4.372 40 30 HIEBRN Cc1ccc(N=C2NC(=O)/C(=C/c3ccc(N4CCOCC4)cc3C)S2)cc1C ZINC000409086170 560674010 /nfs/dbraw/zinc/67/40/10/560674010.db2.gz GCVNQHXLJMPVEN-STZFKDTASA-N 0 0 407.539 4.340 40 30 HIEBRN CCOc1cc2c(cc1/C=C1/SC(=Nc3ccc(Cl)cc3)NC1=O)OCO2 ZINC000409107079 560678590 /nfs/dbraw/zinc/67/85/90/560678590.db2.gz UQLZIQXEZCPPRG-CAOOACKPSA-N 0 0 402.859 4.359 40 30 HIEBRN Cc1cc(/N=C\c2ccc(N3CCOCC3)c(F)c2)ccc1I ZINC000409129261 560681538 /nfs/dbraw/zinc/68/15/38/560681538.db2.gz FPYIPCACUCXTCJ-MTJSOVHGSA-N 0 0 424.257 4.326 40 30 HIEBRN Fc1cc(/C=N\c2cccc(I)c2)ccc1N1CCOCC1 ZINC000409132904 560681981 /nfs/dbraw/zinc/68/19/81/560681981.db2.gz KWMZCJKSRAPFAQ-NDENLUEZSA-N 0 0 410.230 4.018 40 30 HIEBRN CCOc1cc(/C=C2\SC(=O)N(CCc3ccccc3)C2=O)ccc1OCC#N ZINC000409210547 560694825 /nfs/dbraw/zinc/69/48/25/560694825.db2.gz LHZKWXQZKUEEOX-HKWRFOASSA-N 0 0 408.479 4.267 40 30 HIEBRN CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(O)c1 ZINC000409300107 560707906 /nfs/dbraw/zinc/70/79/06/560707906.db2.gz UVCJPQPJJASOFB-UHFFFAOYSA-N 0 0 400.276 4.044 40 30 HIEBRN C=CCN1C(=O)/C(=C/c2ccccc2OCC(=O)Nc2ccccc2)SC1=S ZINC000409340432 560711201 /nfs/dbraw/zinc/71/12/01/560711201.db2.gz XBSVHGVPTQRSKD-AQTBWJFISA-N 0 0 410.520 4.091 40 30 HIEBRN O=c1[nH]c2ccccc2c(=O)n1N=Cc1ccccc1OCc1ccc(Cl)cc1 ZINC000409363483 560715100 /nfs/dbraw/zinc/71/51/00/560715100.db2.gz WFIQBOYQVAFEMU-UHFFFAOYSA-N 0 0 405.841 4.217 40 30 HIEBRN Cc1cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)c(C)n1-c1ccc(OC(C)C)cc1 ZINC000409365056 560715315 /nfs/dbraw/zinc/71/53/15/560715315.db2.gz XFXAWUQKSHOYIH-UHFFFAOYSA-N 0 0 416.481 4.179 40 30 HIEBRN C=CCc1cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc(OCC)c1O[C@H](C)CC ZINC000409356615 560715516 /nfs/dbraw/zinc/71/55/16/560715516.db2.gz GISZDWUDVYHCFC-MRXNPFEDSA-N 0 0 421.497 4.289 40 30 HIEBRN O=CC12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3cccc(Cl)c3)C(=O)[C@@H]12 ZINC000003190553 560733428 /nfs/dbraw/zinc/73/34/28/560733428.db2.gz KSCZUVNEYGVYBC-YCIYHOANSA-N 0 0 413.860 4.090 40 30 HIEBRN O=C(Oc1ccc(C=NNc2nc3ccccc3[nH]2)cc1)c1cccc([N+](=O)[O-])c1 ZINC000005615221 560738557 /nfs/dbraw/zinc/73/85/57/560738557.db2.gz LWRDQBYRNSTMAA-LPYMAVHISA-N 0 0 401.382 4.136 40 30 HIEBRN CCOc1cc(/C=C2\SC(=O)N(Cc3ccccc3F)C2=O)ccc1OCC#N ZINC000106696149 560744313 /nfs/dbraw/zinc/74/43/13/560744313.db2.gz WACUVIGVPBABJI-UNOMPAQXSA-N 0 0 412.442 4.363 40 30 HIEBRN COc1ccc([C@H]2CC(=O)C3C(=Nc4nc(C)nn4[C@H]3c3ccc(C)cc3)C2)cc1 ZINC000008559766 560755526 /nfs/dbraw/zinc/75/55/26/560755526.db2.gz VTGKOOHBFNCECY-JPYJTQIMSA-N 0 0 400.482 4.319 40 30 HIEBRN C#CCOc1c(Br)cc(/C=N/NCc2ccccc2Cl)cc1OC ZINC000008811880 560759650 /nfs/dbraw/zinc/75/96/50/560759650.db2.gz GYAWSTAQCKLYLB-SRZZPIQSSA-N 0 0 407.695 4.247 40 30 HIEBRN CCOC(=O)c1ccc(NC(=NS(=O)(=O)c2ccccc2)c2ccccc2)cc1 ZINC000013152201 560803726 /nfs/dbraw/zinc/80/37/26/560803726.db2.gz NYYDKQXBUSGCKM-UHFFFAOYSA-N 0 0 408.479 4.111 40 30 HIEBRN CCN1C(=O)C[C@@H](C(=O)Nc2cccc(Cl)c2)S/C1=N\c1ccccc1OC ZINC000013424069 560811257 /nfs/dbraw/zinc/81/12/57/560811257.db2.gz GVTKWFAGOJMVJN-DVCONVQISA-N 0 0 417.918 4.329 40 30 HIEBRN COc1cccc([C@@H]2C(C(=O)Nc3ccc(C)cn3)=C(C)NC3=C2C(=O)C[C@H](C)C3)c1 ZINC000020059086 560880382 /nfs/dbraw/zinc/88/03/82/560880382.db2.gz POAUWOIOHHPANO-IQMFZBJNSA-N 0 0 417.509 4.251 40 30 HIEBRN Cc1ccc(N2C(=O)[C@@H]3[C@H](c4ccc(C#N)cc4)N(c4ccccc4)O[C@@H]3C2=O)c(C)c1 ZINC000101252803 568644675 /nfs/dbraw/zinc/64/46/75/568644675.db2.gz HPYXJYJECHFNPV-SGNDLWITSA-N 0 0 423.472 4.226 40 30 HIEBRN COc1cc(/C=C2/S/C(=N/c3ccc(F)cc3)NC2=O)cc(Br)c1O ZINC000059105685 568700454 /nfs/dbraw/zinc/70/04/54/568700454.db2.gz SSGKGUUXXRDGPV-RIYZIHGNSA-N 0 0 423.263 4.194 40 30 HIEBRN COCc1cc(C)nc(N=NCc2cc(C)n(-c3ccc([N+](=O)[O-])cc3)c2C)c1C#N ZINC000059433732 568706714 /nfs/dbraw/zinc/70/67/14/568706714.db2.gz XMSAYDCLDDKNOV-WYMPLXKRSA-N 0 0 418.457 4.170 40 30 HIEBRN Cc1ccc(C)c(N2C(=O)[C@@H]3[C@H](C2=O)C2(C=O)c4ccccc4C3c3ccccc32)c1 ZINC000059484500 568707868 /nfs/dbraw/zinc/70/78/68/568707868.db2.gz SATGKXVTWNANML-AYIBLLACSA-N 0 0 407.469 4.053 40 30 HIEBRN Cc1nc2sccn2c1CN1CCC[C@H]1c1cccc(Nc2ccc(C#N)nc2)n1 ZINC000585293844 568746638 /nfs/dbraw/zinc/74/66/38/568746638.db2.gz BAOJFNBJSHKBIJ-IBGZPJMESA-N 0 0 415.526 4.447 40 30 HIEBRN CCOC(=O)[C@@]1(C#N)[C@@H](c2ccc(Cl)cc2)[C@@H]1S(=O)(=O)c1ccc(Cl)cc1 ZINC000218385837 568930650 /nfs/dbraw/zinc/93/06/50/568930650.db2.gz LTEYZBROVCCMIC-LNLFQRSKSA-N 0 0 424.305 4.006 40 30 HIEBRN C[C@@H]([NH2+][C@H]1CN(C(=O)OC(C)(C)C)CC[C@@]1(O)C#Cc1ccccc1)c1ccccc1 ZINC000095951575 568936812 /nfs/dbraw/zinc/93/68/12/568936812.db2.gz BOFHBYNHTDUFGB-SEIBCYHCSA-N 0 0 420.553 4.129 40 30 HIEBRN C=CCc1ccccc1OCCOc1ccc(/C=C2/SC(=N)NC2=O)cc1OC ZINC000006624743 568968744 /nfs/dbraw/zinc/96/87/44/568968744.db2.gz IIMFTSYYXUJJAL-XSFVSMFZSA-N 0 0 410.495 4.020 40 30 HIEBRN C=CCOc1cccc(NC(=O)[C@H](CC)N(c2ccc(Cl)cc2)S(C)(=O)=O)c1 ZINC000013714878 569000704 /nfs/dbraw/zinc/00/07/04/569000704.db2.gz PSZHKWROVHVRFI-IBGZPJMESA-N 0 0 422.934 4.088 40 30 HIEBRN C=CCOc1cccc(NC(=O)[C@H](CC)N(c2ccc(C)c(C)c2)S(C)(=O)=O)c1 ZINC000013716721 569000819 /nfs/dbraw/zinc/00/08/19/569000819.db2.gz AXOMOQBOXGNCIP-NRFANRHFSA-N 0 0 416.543 4.052 40 30 HIEBRN 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Cc1ccc(NC(=O)/C(Cc2cc(=O)oc3cc(O)ccc23)=N\NC(C)(C)C)cc1C ZINC000017216593 558825951 /nfs/dbraw/zinc/82/59/51/558825951.db2.gz JALQXZMZIVLIJV-QOMWVZHYSA-N 0 0 421.497 4.041 40 30 HIEBRN O=C(CN1CCC[C@H](COc2ccc(F)cc2)C1)Nc1nnc(C2CCC2)s1 ZINC000019658353 558950214 /nfs/dbraw/zinc/95/02/14/558950214.db2.gz AZPAMWKVGAUMRY-AWEZNQCLSA-N 0 0 404.511 4.324 40 30 HIEBRN COc1nc(N)c2c(c1C#N)NC1=C(C(=O)CC(C)(C)C1)[C@H]2c1ccccc1Cl ZINC000078549520 559013013 /nfs/dbraw/zinc/01/30/13/559013013.db2.gz BFEPHCLHNZKPJP-MRXNPFEDSA-N 0 0 408.889 4.398 40 30 HIEBRN CC1=CC(=O)C(Cl)=C(C)C1=NC(=NS(=O)(=O)c1ccccc1)c1ccccc1 ZINC000101028283 559142879 /nfs/dbraw/zinc/14/28/79/559142879.db2.gz BSQLJUUTDYIBAW-GKXZNNNVSA-N 0 0 412.898 4.305 40 30 HIEBRN COc1ccc(/C(=N\O)[C@@H](c2ccc(OC)cc2)[C@H]2C(=O)Oc3ccccc32)cc1 ZINC000104291210 559159964 /nfs/dbraw/zinc/15/99/64/559159964.db2.gz FBWAFBVOCIGTGV-BGWGKYIPSA-N 0 0 403.434 4.369 40 30 HIEBRN CCc1ccc2nc(SCC(=O)Nc3ccc(C(=O)OC)cc3)c(C#N)cc2c1 ZINC000004848935 559169640 /nfs/dbraw/zinc/16/96/40/559169640.db2.gz MCXIRERQNHAIBB-UHFFFAOYSA-N 0 0 405.479 4.186 40 30 HIEBRN C=CCOc1ccc(CN(C)S(=O)(=O)c2ccc(OC)c(Cl)c2Cl)cc1 ZINC000223719200 559176559 /nfs/dbraw/zinc/17/65/59/559176559.db2.gz AIVCGWCHBQVFML-UHFFFAOYSA-N 0 0 416.326 4.388 40 30 HIEBRN C=CCN(c1ccc(C(=O)N(C)c2ccccc2)cc1)S(=O)(=O)c1ccccc1 ZINC000224375732 559229657 /nfs/dbraw/zinc/22/96/57/559229657.db2.gz MRIBKICJSVJVSM-UHFFFAOYSA-N 0 0 406.507 4.345 40 30 HIEBRN C=CCN(c1ccc(CC)cc1)S(=O)(=O)c1ccc(OC)c(Br)c1 ZINC000224880308 559261377 /nfs/dbraw/zinc/26/13/77/559261377.db2.gz KXMQYMKLQRTPNV-UHFFFAOYSA-N 0 0 410.333 4.401 40 30 HIEBRN COc1cc(C2=NOC(=O)/C2=C\c2ccc(Cl)cc2Cl)cc(OC)c1OC ZINC000100814650 560052508 /nfs/dbraw/zinc/05/25/08/560052508.db2.gz TYZKDFFAZOTJHK-MLPAPPSSSA-N 0 0 408.237 4.364 40 30 biogenic,in-vitro HIEBRN Cc1ccc(C)c(NC(=O)CSc2nc3cc4c(cc3cc2C#N)OCCO4)c1 ZINC000001355053 560577392 /nfs/dbraw/zinc/57/73/92/560577392.db2.gz AKWULEVIAGXQGC-UHFFFAOYSA-N 0 0 405.479 4.225 40 30 HIEBRN COc1cc(NC(=O)CSc2nc3c(C)c(C)ccc3cc2C#N)cc(OC)c1 ZINC000004849093 560610479 /nfs/dbraw/zinc/61/04/79/560610479.db2.gz DRPAQWRBKDFDRZ-UHFFFAOYSA-N 0 0 407.495 4.471 40 30 HIEBRN COCC/N=C1\Sc2nc3cc4c(cc3cc2CN1CCc1ccccc1)OCO4 ZINC000004858508 560612273 /nfs/dbraw/zinc/61/22/73/560612273.db2.gz PJGZHMKVYULYFL-VHXPQNKSSA-N 0 0 421.522 4.116 40 30 HIEBRN O=C1NC(=Nc2cccc(Cl)c2Cl)S/C1=C\c1ccc(N2CCOCC2)o1 ZINC000408773323 560639286 /nfs/dbraw/zinc/63/92/86/560639286.db2.gz IAQMQXAJOYEBSP-UVTDQMKNSA-N 0 0 424.309 4.315 40 30 HIEBRN C=CCOc1ccc(/C=C2\SC(Nc3cc(C)ccc3OC)NC2=O)cc1OC ZINC000408804093 560643091 /nfs/dbraw/zinc/64/30/91/560643091.db2.gz VRGANBXEFMGJGS-UHFFFAOYSA-N 0 0 411.503 4.340 40 30 HIEBRN CC[C@@H](C)Oc1c(Br)cc(/C=C2\S/C(=N/C)N(C)C2=O)cc1OC ZINC000408859437 560647897 /nfs/dbraw/zinc/64/78/97/560647897.db2.gz XGFKFNGRFKQJEQ-IGBQKYEDSA-N 0 0 413.337 4.167 40 30 HIEBRN COc1ccc(N=C2NC(=O)/C(=C/c3cc(OC)c(OC)cc3Cl)S2)cc1 ZINC000408880030 560649374 /nfs/dbraw/zinc/64/93/74/560649374.db2.gz 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O=C1C[C@@H](c2ccco2)CC2=Nc3nc(C(F)(F)F)nn3[C@H](c3ccc(F)cc3)C12 ZINC000019960044 558315275 /nfs/dbraw/zinc/31/52/75/558315275.db2.gz BCORQVMMTVMBEE-APPDUMDISA-N 0 0 418.350 4.445 40 30 HIEBRN COc1ccc(CN/N=C/c2ccccc2OCc2ccccc2C#N)cc1OC ZINC000020196300 558345217 /nfs/dbraw/zinc/34/52/17/558345217.db2.gz AMIHKFCFLTWKPI-JVWAILMASA-N 0 0 401.466 4.278 40 30 HIEBRN CCOC(=O)C(Sc1nc(-c2ccccc2)cc(C(F)(F)F)c1C#N)=C(C)O ZINC000004451081 558592329 /nfs/dbraw/zinc/59/23/29/558592329.db2.gz GSXVHNDGFWEXGG-INIZCTEOSA-N 0 0 408.401 4.252 40 30 HIEBRN C=CC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@H]3C[C@@H](O)CC(=O)O3)[C@@H]21 ZINC000067665372 558754306 /nfs/dbraw/zinc/75/43/06/558754306.db2.gz PHAXMMMKRGSDIV-CROHETRMSA-N 0 0 416.558 4.362 40 30 in-vitro HIEBRN C=CCO[C@@H]1CC2(CCN(C(=O)c3cn(C)nc3C(F)F)CC2)c2cc(C)ccc21 ZINC000585105631 559026797 /nfs/dbraw/zinc/02/67/97/559026797.db2.gz KRYMBPHBJYKQNX-LJQANCHMSA-N 0 0 415.484 4.488 40 30 HIEBRN O=C(n1nc(C(F)(F)F)cc1C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F ZINC000095682130 559087974 /nfs/dbraw/zinc/08/79/74/559087974.db2.gz WRCJIQRRIPCXKB-UHFFFAOYSA-N 0 0 400.094 4.394 40 30 HIEBRN O=C(C=NNc1ccccc1)c1ccc(C(=O)C=NNc2ccccc2)c([N+](=O)[O-])c1 ZINC000100368989 559134588 /nfs/dbraw/zinc/13/45/88/559134588.db2.gz ONPCEZRHCSYLMB-YBOYZMIGSA-N 0 0 415.409 4.156 40 30 HIEBRN CCOc1ccccc1-c1nnc(SCC(=O)Nc2cc(Cl)ccc2C#N)o1 ZINC000014152379 559153674 /nfs/dbraw/zinc/15/36/74/559153674.db2.gz NRPXYGDKKRGQDM-UHFFFAOYSA-N 0 0 414.874 4.391 40 30 HIEBRN C=CCSc1nnc(NC(=O)COc2cc(C)c(Br)c(C)c2)s1 ZINC000223604434 559161314 /nfs/dbraw/zinc/16/13/14/559161314.db2.gz FWXVBXMUHLOULF-UHFFFAOYSA-N 0 0 414.350 4.213 40 30 HIEBRN C=CCOc1ccc(CN(C)S(=O)(=O)c2ccc3c(c2)CCC(C)(C)O3)cc1 ZINC000223746771 559177754 /nfs/dbraw/zinc/17/77/54/559177754.db2.gz HPBIXZFBFLCHGJ-UHFFFAOYSA-N 0 0 401.528 4.176 40 30 HIEBRN CC(C)(C)OC(=O)CN1C(=O)S/C(=C/c2ccc(-c3ccc(C#N)cc3)o2)C1=O ZINC000005007740 559226583 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C=CCOc1cccc(NC(=S)N[C@H](CC)c2ccc(S(C)(=O)=O)cc2)c1 ZINC000225725303 559272230 /nfs/dbraw/zinc/27/22/30/559272230.db2.gz GMVOMGXROABCNK-LJQANCHMSA-N 0 0 404.557 4.093 40 30 HIEBRN C=CCOc1ccc(NC(=S)NCc2nc(-c3ccc(OCC)cc3)no2)cc1 ZINC000225831985 559272371 /nfs/dbraw/zinc/27/23/71/559272371.db2.gz HEPTWJWWDAWBMS-UHFFFAOYSA-N 0 0 410.499 4.187 40 30 HIEBRN CC(C)=CCC[C@]1(C)/C=C/[C@H](OC(=O)C=C(C)C)[C@](C)(O)/C=C/C(=O)/C(CO)=C\C1 ZINC000230148715 560042101 /nfs/dbraw/zinc/04/21/01/560042101.db2.gz GYXPHGPELZUVGI-AIDGSOQESA-N 0 0 416.558 4.372 40 30 biogenic,in-vitro HIEBRN COC(=O)c1ccc(NC(=O)CSc2nc3c(C)ccc(C)c3cc2C#N)cc1 ZINC000000977001 560560520 /nfs/dbraw/zinc/56/05/20/560560520.db2.gz QUTHEPCEQLSJTI-UHFFFAOYSA-N 0 0 405.479 4.241 40 30 HIEBRN CCCCCCCCCCCCCCCC(=O)OC1C(=O)C(=O)O[C@H]1[C@H](O)CO ZINC000136378182 560575892 /nfs/dbraw/zinc/57/58/92/560575892.db2.gz DLPACQFCRQUOOZ-XLIONFOSSA-N 0 0 414.539 4.059 40 30 HIEBRN COc1ccc2cc(C#N)c(SCC(=O)Nc3ccccc3N3CCCC3)nc2c1 ZINC000001354778 560577269 /nfs/dbraw/zinc/57/72/69/560577269.db2.gz QGFGZXYVQVZSEC-UHFFFAOYSA-N 0 0 418.522 4.446 40 30 HIEBRN Cc1cccc2cc(C#N)c(N3CCCN(C(=O)c4ccc(F)cc4F)CC3)nc12 ZINC000001356902 560577692 /nfs/dbraw/zinc/57/76/92/560577692.db2.gz LMYFRHJDZGUKQE-UHFFFAOYSA-N 0 0 406.436 4.046 40 30 HIEBRN C=CCN(C(=O)c1csnn1)[C@H](C(=O)NC1CCCCC1)c1ccc(Cl)cc1 ZINC000001378528 560582141 /nfs/dbraw/zinc/58/21/41/560582141.db2.gz IHSYHSYXSLQGSS-SFHVURJKSA-N 0 0 418.950 4.010 40 30 HIEBRN Cc1nn(-c2ccccc2)c(Cl)c1/C=N/NC(=S)Nc1ccccc1[N+](=O)[O-] ZINC000004871932 560614302 /nfs/dbraw/zinc/61/43/02/560614302.db2.gz KENSBQIEFQBKFF-RGVLZGJSSA-N 0 0 414.878 4.063 40 30 HIEBRN COc1ccc([C@H]2C(C(C)=O)=C(Nc3ccccc3)C[C@@](C)(O)[C@H]2C(C)=O)cc1OC ZINC000004952147 560617094 /nfs/dbraw/zinc/61/70/94/560617094.db2.gz UKYUDHVJWJPQCG-CCDWMCETSA-N 0 0 423.509 4.103 40 30 HIEBRN Cc1c(Nc2ccc(Br)cc2)nnc2c(C#N)c(-c3ccccc3)nn21 ZINC000005612646 560630573 /nfs/dbraw/zinc/63/05/73/560630573.db2.gz RJKWXUYSHARLLP-UHFFFAOYSA-N 0 0 405.259 4.478 40 30 HIEBRN COc1cc(/C=C2\SC(=O)N(c3ccccc3)C2=O)cc(Cl)c1OCC#N ZINC000408820874 560645462 /nfs/dbraw/zinc/64/54/62/560645462.db2.gz AAHCDCGASHYCKJ-WJDWOHSUSA-N 0 0 400.843 4.492 40 30 HIEBRN Cc1c(Br)c(/C=N/n2cnnc2)c(C)n1-c1ccc(Br)cc1 ZINC000408856808 560647291 /nfs/dbraw/zinc/64/72/91/560647291.db2.gz LOOZNXXQIOBXMJ-IFRROFPPSA-N 0 0 423.112 4.093 40 30 HIEBRN CC1N=NC(=S)N1N=Cc1ccc(OCc2ccc(F)cc2)c(Br)c1 ZINC000408870093 560648838 /nfs/dbraw/zinc/64/88/38/560648838.db2.gz UVXSYMGMSPUBOX-AWQFTUOYSA-N 0 0 421.295 4.238 40 30 HIEBRN N#Cc1cc([N+](=O)[O-])ccc1Oc1cccc(CN=Nc2ccc([N+](=O)[O-])cn2)c1 ZINC000408887537 560650292 /nfs/dbraw/zinc/65/02/92/560650292.db2.gz PCMXXUDHWHXXBG-SSDVNMTOSA-N 0 0 404.342 4.008 40 30 HIEBRN CC/N=C1/S/C(=C/c2cc(Br)c(OCC)c(OC)c2)C(=O)N1CC ZINC000408929914 560655417 /nfs/dbraw/zinc/65/54/17/560655417.db2.gz POUFZBAYJKBTOO-KOJZBUGZSA-N 0 0 413.337 4.169 40 30 HIEBRN CCOC(=O)COc1ccc(C=NNc2ccc(C(F)(F)F)cc2)cc1OCC ZINC000408943868 560656654 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COCCCN1C2=C(C(=O)CCC2)C(c2cccc([N+](=O)[O-])c2)C2=C1CCCC2=O ZINC000409041864 560669043 /nfs/dbraw/zinc/66/90/43/560669043.db2.gz VYWDGXWYIBFLGX-UHFFFAOYSA-N 0 0 410.470 4.045 40 30 HIEBRN CN(C)c1ccc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)cc1Br ZINC000409040857 560669044 /nfs/dbraw/zinc/66/90/44/560669044.db2.gz IMCYZLZPKNXNAA-MPUCSWFWSA-N 0 0 410.131 4.229 40 30 HIEBRN O=[N+]([O-])c1ccc(N2CCCCC2)c(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)c1 ZINC000409044033 560669341 /nfs/dbraw/zinc/66/93/41/560669341.db2.gz GJLQQWOPPDVCAH-AQHIEDMUSA-N 0 0 416.297 4.299 40 30 HIEBRN CCOc1ccc(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)C2c4ccccc4C3c3ccccc32)cc1 ZINC000409050180 560669956 /nfs/dbraw/zinc/66/99/56/560669956.db2.gz ZXRHXCIGICGPCV-VLSPTERQSA-N 0 0 422.484 4.311 40 30 HIEBRN CCOc1cc(CN=Nc2ncccc2[N+](=O)[O-])cc(Br)c1OC(C)C ZINC000409063873 560672129 /nfs/dbraw/zinc/67/21/29/560672129.db2.gz AHQVRBHNCJVKMF-KEBDBYFISA-N 0 0 423.267 4.384 40 30 HIEBRN CCOC(=O)c1cccc(-c2ccc(CN=Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])o2)c1 ZINC000409087188 560674860 /nfs/dbraw/zinc/67/48/60/560674860.db2.gz GVVDVKSAGLTZQH-CIAFOILYSA-N 0 0 424.369 4.386 40 30 HIEBRN Cc1c(Cl)cccc1N=C1NC(=O)/C(=C/c2ccc(N3CCOCC3)cc2)S1 ZINC000409096847 560675847 /nfs/dbraw/zinc/67/58/47/560675847.db2.gz FDRCDQWIDDMWAH-UYRXBGFRSA-N 0 0 413.930 4.377 40 30 HIEBRN C=CCN1C(=O)S/C(=C\c2cn(CC(=O)N3CCCC[C@H]3C)c3ccccc23)C1=O ZINC000409134303 560682212 /nfs/dbraw/zinc/68/22/12/560682212.db2.gz OAYJJRNFCFNKLP-FPXKJXHESA-N 0 0 423.538 4.265 40 30 HIEBRN C=CCOc1c(Cl)cc(/C=C2/NC(=O)N(Cc3ccccc3)C2=O)cc1OCC ZINC000409196446 560690478 /nfs/dbraw/zinc/69/04/78/560690478.db2.gz VPNRIKPSOSLMMR-LDADJPATSA-N 0 0 412.873 4.396 40 30 HIEBRN COc1cc(/C=C2/S/C(=N\C(C)C)N(C(C)C)C2=O)cc(Br)c1O ZINC000409213939 560696276 /nfs/dbraw/zinc/69/62/76/560696276.db2.gz WLUUAWOEARHDID-OBHXIIETSA-N 0 0 413.337 4.252 40 30 HIEBRN C#CCOc1c(Cl)cc(/C=C2/NC(=O)N(Cc3ccc(C)cc3)C2=O)cc1OCC ZINC000409233096 560700699 /nfs/dbraw/zinc/70/06/99/560700699.db2.gz KCQHCQNFAHBIGH-XDHOZWIPSA-N 0 0 424.884 4.152 40 30 HIEBRN Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccn1-c1ccccc1 ZINC000409296180 560707571 /nfs/dbraw/zinc/70/75/71/560707571.db2.gz SJZCKMCVORFDDD-UHFFFAOYSA-N 0 0 407.271 4.140 40 30 HIEBRN CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OC(C)C)cc1 ZINC000409297351 560707826 /nfs/dbraw/zinc/70/78/26/560707826.db2.gz KHYBTRYINXHSIW-UHFFFAOYSA-N 0 0 414.303 4.391 40 30 HIEBRN CCCCOC(=O)c1ccc(-c2ccc(C=NN3C(=O)CSC3=S)o2)cc1 ZINC000409332925 560710542 /nfs/dbraw/zinc/71/05/42/560710542.db2.gz SVHLGFIFBHCAGG-JAIQZWGSSA-N 0 0 402.497 4.098 40 30 HIEBRN C=CCn1c(COc2ccc(C)cc2OC)nnc1SCC(=O)Nc1ccccc1 ZINC000409346564 560712935 /nfs/dbraw/zinc/71/29/35/560712935.db2.gz NOTFGZKJFNNBGI-UHFFFAOYSA-N 0 0 424.526 4.091 40 30 HIEBRN C=CCn1c(CSCc2ccccc2)nnc1SCC(=O)Nc1nccs1 ZINC000409364498 560715256 /nfs/dbraw/zinc/71/52/56/560715256.db2.gz XQFJEIPMLZQOIZ-UHFFFAOYSA-N 0 0 417.585 4.085 40 30 HIEBRN CCOc1cc(/C=C2\Cc3ccccc3C2=O)cc(I)c1O ZINC000409371250 560716845 /nfs/dbraw/zinc/71/68/45/560716845.db2.gz GNLLDVMOZPQIQP-NTUHNPAUSA-N 0 0 406.219 4.218 40 30 HIEBRN C=CCn1c(SCC(=O)Nc2c(C)cc(C)cc2C)nnc1-c1ccccc1O ZINC000409411187 560721475 /nfs/dbraw/zinc/72/14/75/560721475.db2.gz FKKNQYGAHLAGTP-UHFFFAOYSA-N 0 0 408.527 4.493 40 30 HIEBRN CCOc1c(C=Nn2c(=O)c3ccccc3nc2-c2ccccc2)cccc1[N+](=O)[O-] ZINC000409408839 560722703 /nfs/dbraw/zinc/72/27/03/560722703.db2.gz ZNYITQGTUQLRLN-UHFFFAOYSA-N 0 0 414.421 4.253 40 30 HIEBRN COCCN1Cc2cc3cc4c(cc3nc2S/C1=N/c1cccc(OC)c1)OCO4 ZINC000100436996 560724720 /nfs/dbraw/zinc/72/47/20/560724720.db2.gz XWRPCFHIFSEPBP-GHVJWSGMSA-N 0 0 423.494 4.214 40 30 HIEBRN O=CC12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3cccc(Cl)c3)C(=O)[C@H]12 ZINC000003190557 560733463 /nfs/dbraw/zinc/73/34/63/560733463.db2.gz KSCZUVNEYGVYBC-LQDNNDEMSA-N 0 0 413.860 4.090 40 30 HIEBRN C=CCn1c(SCC(=O)Nc2nc(C)cs2)nnc1-c1ccc(Cl)cc1 ZINC000006479698 560742461 /nfs/dbraw/zinc/74/24/61/560742461.db2.gz GBOVWSLVUZHKQC-UHFFFAOYSA-N 0 0 405.936 4.280 40 30 HIEBRN C=CCn1c(COc2cccc(C)c2)nnc1SCC(=O)Nc1ccc(C)cc1 ZINC000006476869 560742475 /nfs/dbraw/zinc/74/24/75/560742475.db2.gz FCIHDHYFEDOWOL-UHFFFAOYSA-N 0 0 408.527 4.391 40 30 HIEBRN C=CCSC1=NN2[C@H](C(=O)N1)c1cc(Br)ccc1NC21CCCCC1 ZINC000588229282 560743780 /nfs/dbraw/zinc/74/37/80/560743780.db2.gz SLIBYGHXLVWWCX-HNNXBMFYSA-N 0 0 421.364 4.198 40 30 HIEBRN C#CCOc1ccc(/C=C2\SC(=O)N(CCOc3ccc(C)cc3)C2=O)cc1OC ZINC000106788326 560746413 /nfs/dbraw/zinc/74/64/13/560746413.db2.gz RXVSPLYUHSFTMZ-QNGOZBTKSA-N 0 0 423.490 4.131 40 30 HIEBRN CCc1ccc([C@@H]2C(C(C)=O)=C(O)C(=O)N2CCc2c[nH]c3ccc(OC)cc23)cc1 ZINC000008023901 560753229 /nfs/dbraw/zinc/75/32/29/560753229.db2.gz MUIWZENQYFQIKF-HSZRJFAPSA-N 0 0 418.493 4.266 40 30 HIEBRN Nc1nc(N)c2c(n1)NC1=C(C(=O)C[C@H](c3ccccc3)C1)[C@@H]2c1ccc(Cl)cc1 ZINC000010339114 560768377 /nfs/dbraw/zinc/76/83/77/560768377.db2.gz FOUVAKUOBZAETE-KDOFPFPSSA-N 0 0 417.900 4.253 40 30 HIEBRN C=CCn1c(SCC(=O)Nc2nc3ccccc3s2)nnc1-c1ccccc1 ZINC000014067753 560838203 /nfs/dbraw/zinc/83/82/03/560838203.db2.gz FREIYBHXSZHHMF-UHFFFAOYSA-N 0 0 407.524 4.472 40 30 HIEBRN C=CCOC(=O)[C@H]1[C@@H]2NC(=S)N(c3ccc(CC)cc3)[C@@]1(C)Oc1ccccc12 ZINC000104787055 560853526 /nfs/dbraw/zinc/85/35/26/560853526.db2.gz YOVMCENUDKGZSL-VIZSFHNOSA-N 0 0 408.523 4.139 40 30 HIEBRN C=CCNC(=O)[C@]1(Cc2ccccc2-c2ccccc2F)CCN(C(=O)[C@@H]2C[C@H]2C)C1 ZINC000019462714 560873248 /nfs/dbraw/zinc/87/32/48/560873248.db2.gz GUMQQLRTLGSDKF-WTSFKKHRSA-N 0 0 420.528 4.212 40 30 HIEBRN Cc1ccc(NC(=O)C2=C(C)NC3=C(C(=O)C[C@H](C)C3)[C@H]2c2ccc(F)cc2)nc1 ZINC000020059174 560880379 /nfs/dbraw/zinc/88/03/79/560880379.db2.gz OZCOCGDLJJYMQA-PEBXRYMYSA-N 0 0 405.473 4.382 40 30 HIEBRN COc1cccc([C@@H]2C(C(=O)Nc3cccc(C)n3)=C(C)NC3=C2C(=O)C[C@H](C)C3)c1 ZINC000020059081 560880413 /nfs/dbraw/zinc/88/04/13/560880413.db2.gz PLSTVYFMDHSYJD-QKFKETGDSA-N 0 0 417.509 4.251 40 30 HIEBRN COc1ccc(/C=N/c2sc3c(c2C#N)CC[C@H](C)C3)cc1CN1CCOCC1 ZINC000002739708 560885382 /nfs/dbraw/zinc/88/53/82/560885382.db2.gz OBYPOFIQWLVKGF-MMDHUZEPSA-N 0 0 409.555 4.336 40 30 HIEBRN COc1ccccc1CN/N=C/c1ccc(OCc2cccc(C#N)c2)c(OC)c1 ZINC000020763005 568458625 /nfs/dbraw/zinc/45/86/25/568458625.db2.gz ZNLYHXLULUENQG-CVKSISIWSA-N 0 0 401.466 4.278 40 30 HIEBRN C=CCn1c(SCC(=O)N[C@H]2CCC[C@H](C)[C@H]2C)nc2cc(Cl)ccc2c1=O ZINC000006901153 568463673 /nfs/dbraw/zinc/46/36/73/568463673.db2.gz MMURDXBMNQFPOY-VBQJREDUSA-N 0 0 419.978 4.269 40 30 HIEBRN Cc1cc(NN=C2c3ccccc3N(C3CSC3)C2=O)ccc1Br ZINC000223717841 568557299 /nfs/dbraw/zinc/55/72/99/568557299.db2.gz IHHXSVNDHLWWKC-FXBPSFAMSA-N 0 0 402.317 4.036 40 30 HIEBRN O=C1C(=NNc2ccc(Br)cc2)c2cc(Cl)ccc2N1C1CSC1 ZINC000223737715 568557737 /nfs/dbraw/zinc/55/77/37/568557737.db2.gz OOYTTZUUGUJDBZ-PGMHBOJBSA-N 0 0 422.735 4.381 40 30 HIEBRN Cc1ccccc1NS(=O)(=O)c1cccc(C(=O)Nc2ccc(CC#N)cc2)c1 ZINC000223937008 568563573 /nfs/dbraw/zinc/56/35/73/568563573.db2.gz GOGMAQISOXWEAD-UHFFFAOYSA-N 0 0 405.479 4.114 40 30 HIEBRN CCOC(=O)[C@@]1(C#N)[C@H](S(=O)(=O)c2ccc(Cl)cc2)[C@H]1c1cccc(Cl)c1 ZINC000242495402 568738083 /nfs/dbraw/zinc/73/80/83/568738083.db2.gz GDWCWRWHYGOYFG-ZHALLVOQSA-N 0 0 424.305 4.006 40 30 HIEBRN CCOC(=O)[C@]1(C#N)[C@@H](c2ccc(Cl)cc2)[C@@H]1S(=O)(=O)c1ccc(Cl)cc1 ZINC000218385891 568930732 /nfs/dbraw/zinc/93/07/32/568930732.db2.gz LTEYZBROVCCMIC-JENIJYKNSA-N 0 0 424.305 4.006 40 30 HIEBRN CC(=O)Nc1ccc(Nc2cc(-c3ccncc3)nc(N[C@H](CO)C(C)C)n2)cc1 ZINC000328971678 568970757 /nfs/dbraw/zinc/97/07/57/568970757.db2.gz DSDZBBALMNIXFO-HXUWFJFHSA-N 0 0 406.490 4.319 40 30 HIEBRN C=CCOc1ccc(Cl)cc1C(=O)Nc1nc2c(s1)CCc1c-2cnn1C ZINC000012327403 568994401 /nfs/dbraw/zinc/99/44/01/568994401.db2.gz KSWVYVOXCSLXFL-UHFFFAOYSA-N 0 0 400.891 4.113 40 30 HIEBRN C#CCOc1ccc(C[N@H+]2[C@@H]3CC[C@H]2CC(O)(c2ccccc2F)C3)cc1OCC ZINC000012344929 568994630 /nfs/dbraw/zinc/99/46/30/568994630.db2.gz HNZMKGODLJMWRK-WPUZRXDDSA-N 0 0 409.501 4.251 40 30 HIEBRN CCOc1ccc2cc(C#N)c(SCC(=O)Nc3ccc(C(C)=O)cc3)nc2c1 ZINC000035292199 569025452 /nfs/dbraw/zinc/02/54/52/569025452.db2.gz MTFYDBKFSREYKT-UHFFFAOYSA-N 0 0 405.479 4.439 40 30 HIEBRN CCOc1ccc2cc(C#N)c(SCC(=O)Nc3ccc(N(C)C)cc3)nc2c1 ZINC000035312125 569030875 /nfs/dbraw/zinc/03/08/75/569030875.db2.gz OUEKUZZMNYEMFZ-UHFFFAOYSA-N 0 0 406.511 4.302 40 30 HIEBRN CCOc1ccc(NC(=O)NCCNc2nc3cc(C)c(C)cc3cc2C#N)cc1 ZINC000035312853 569030937 /nfs/dbraw/zinc/03/09/37/569030937.db2.gz JSJDLURYSXKOFO-UHFFFAOYSA-N 0 0 403.486 4.356 40 30 HIEBRN Cc1c(Nc2cc(C)c(C#N)c3nc4ccccc4n32)c(=O)n(-c2ccccc2)n1C ZINC000006275662 569036580 /nfs/dbraw/zinc/03/65/80/569036580.db2.gz ZWONDVVKHCDBOQ-UHFFFAOYSA-N 0 0 408.465 4.209 40 30 HIEBRN C=C(C)COc1cccc(C(=O)Nc2ccccc2C(=O)NCc2cccnc2)c1 ZINC000219783969 569039435 /nfs/dbraw/zinc/03/94/35/569039435.db2.gz DTUDWUOVYGVGKT-UHFFFAOYSA-N 0 0 401.466 4.219 40 30 HIEBRN C=CCn1c(COc2cccc(C)c2)nnc1SCC(=O)c1ccc(OC)cc1 ZINC000005869336 569329069 /nfs/dbraw/zinc/32/90/69/569329069.db2.gz UWCSFXWLKVPFGR-UHFFFAOYSA-N 0 0 409.511 4.335 40 30 HIEBRN COc1cc(CN=Nc2nc(-c3ccc([N+](=O)[O-])cc3)cs2)ccc1OCC#N ZINC000008112900 569339670 /nfs/dbraw/zinc/33/96/70/569339670.db2.gz JEVNFOYIGXCNKH-SRZZPIQSSA-N 0 0 409.427 4.075 40 30 HIEBRN C=CCNC(=O)[C@]1(Cc2ccccc2-c2cccc(C)c2)CCN(C(=O)[C@H]2C[C@H]2C)C1 ZINC000019235450 569345313 /nfs/dbraw/zinc/34/53/13/569345313.db2.gz YZYRSTLMOYIHQZ-MHLNXUHPSA-N 0 0 416.565 4.381 40 30 HIEBRN C=CCc1cc(/C=N/NC(=S)NCC)cc(OCC)c1OCc1ccc(F)cc1 ZINC000006891526 569362080 /nfs/dbraw/zinc/36/20/80/569362080.db2.gz XPZYLFJRKDXUEU-AFUMVMLFSA-N 0 0 415.534 4.350 40 30 HIEBRN CCNC(=S)N/N=C/c1cc(Cl)c(OCc2ccccc2C#N)c(Cl)c1 ZINC000006594450 569362085 /nfs/dbraw/zinc/36/20/85/569362085.db2.gz NWQKZCPIWURFCL-AUEPDCJTSA-N 0 0 407.326 4.262 40 30 HIEBRN CCNC(=S)N/N=C/c1cc(Cl)c(OCc2cccc(C)c2)c(OCC)c1 ZINC000107687883 569362842 /nfs/dbraw/zinc/36/28/42/569362842.db2.gz VNUAVLNLGDAJNP-FSJBWODESA-N 0 0 405.951 4.444 40 30 HIEBRN Cc1cc(/C=N/c2ccc(F)c(Cl)c2)c(C)n1-c1ccc(S(N)(=O)=O)cc1 ZINC000145040552 569363184 /nfs/dbraw/zinc/36/31/84/569363184.db2.gz PBPXKAOAXSANIY-FOKLQQMPSA-N 0 0 405.882 4.285 40 30 HIEBRN Cc1cc(/C=N/c2cccc(Cl)c2C)c(C)n1-c1ccc(S(N)(=O)=O)cc1 ZINC000146008857 569363187 /nfs/dbraw/zinc/36/31/87/569363187.db2.gz VKNGKEIBNHQMCE-FSJBWODESA-N 0 0 401.919 4.454 40 30 HIEBRN Cc1ccc(Cl)cc1NC(=O)CN1C(=O)S/C(=C/c2ccc(C#N)cc2)C1=O ZINC000409352356 569387075 /nfs/dbraw/zinc/38/70/75/569387075.db2.gz VKRBWJQCHHOMGN-CAOOACKPSA-N 0 0 411.870 4.195 40 30 HIEBRN N#CC(c1nc2ccccc2nc1Cl)S(=O)(=O)c1ccc(Br)cc1 ZINC000062720686 569388598 /nfs/dbraw/zinc/38/85/98/569388598.db2.gz PAFUMMSWQZFNRU-CQSZACIVSA-N 0 0 422.691 4.084 40 30 HIEBRN CCOc1ccc2nc(NCCNC(=O)Nc3ccc(SC)cc3)c(C#N)cc2c1 ZINC000019519958 569422199 /nfs/dbraw/zinc/42/21/99/569422199.db2.gz GIFFSXTWMXVCTP-UHFFFAOYSA-N 0 0 421.526 4.461 40 30 HIEBRN COc1ccc(OCC(=O)Nc2c(C)cc3nc(N=NC(C)C)sc3c2C)cc1 ZINC000072228869 571309286 /nfs/dbraw/zinc/30/92/86/571309286.db2.gz FLUBVUBRYQUIQL-UHFFFAOYSA-N 0 0 412.515 4.747 40 30 HIEBRN COc1cc(Br)cc(-c2c(C#N)c(N)nc(C)c2-c2ccccc2)c1O ZINC000408809051 571310713 /nfs/dbraw/zinc/31/07/13/571310713.db2.gz HLTIZXIUMXTHKL-UHFFFAOYSA-N 0 0 410.271 4.655 40 30 HIEBRN CC(C)=CCC[C@]1(C)C=C[C@@H](OC(=O)C=C(C)C)[C@](C)(O)C=CC(=O)C(CO)=CC1 ZINC000253671136 854209431 /nfs/dbraw/zinc/20/94/31/854209431.db2.gz GYXPHGPELZUVGI-PZUNEJSGSA-N 0 0 416.558 4.372 40 30 biogenic,in-vitro HIEBRN COc1ccc(-c2cc(N3CCN(c4ccc(Cl)cc4)CC3)c(C#N)c(=O)o2)cc1 ZINC000001617036 132247158 /nfs/dbraw/zinc/24/71/58/132247158.db2.gz ZYDZUNWXNWKUMC-UHFFFAOYSA-N 0 0 421.884 4.167 40 30 HIEBRN C(=[NH+][N-]c1nncc2ccccc21)c1sc(N2CCOCC2)nc1-c1ccccc1 ZINC000008403973 518378279 /nfs/dbraw/zinc/37/82/79/518378279.db2.gz QILQHSDIFRAWLS-BUVRLJJBSA-N 0 0 416.510 4.036 40 30 HIEBRN C=CCN(c1ccc(C(=O)N[C@H](CC(C)C)c2ccccc2)cc1)S(C)(=O)=O ZINC000022512575 518807791 /nfs/dbraw/zinc/80/77/91/518807791.db2.gz ZTDLILFDIWZZNJ-OAQYLSRUSA-N 0 0 400.544 4.156 40 30 HIEBRN C=CCNC(=S)N/N=C\c1ccc(Sc2ccc(Cl)cc2)c([N+](=O)[O-])c1 ZINC000032124831 518948543 /nfs/dbraw/zinc/94/85/43/518948543.db2.gz HDGRNSYEWHJWRS-JAIQZWGSSA-N 0 0 406.920 4.383 40 30 HIEBRN CC(C)c1ccccc1/N=C1\SCCCN1C(=O)[C@H]1CS[C@]2(C)CCC(=O)N12 ZINC000032971579 519844360 /nfs/dbraw/zinc/84/43/60/519844360.db2.gz VLOBRYZPKMZHCS-TZGRIHPHSA-N 0 0 417.600 4.217 40 30 HIEBRN CC1(C)CC2=C(C(=O)C1)[C@H](c1ccc(Cl)cc1)n1c(=O)c3ccccc3c(=O)n12 ZINC000044137954 520289683 /nfs/dbraw/zinc/28/96/83/520289683.db2.gz RBKWMAWCJHFKMW-FQEVSTJZSA-N 0 0 406.869 4.020 40 30 HIEBRN CCOc1ccc([C@H]2c3c(N)nc(N4CCCCC4)nc3NC3=C2C(=O)CCC3)cc1 ZINC000020635453 521275436 /nfs/dbraw/zinc/27/54/36/521275436.db2.gz DKIMKQGKMXWODY-LJQANCHMSA-N 0 0 419.529 4.012 40 30 HIEBRN COc1ccc(/C=C2\Oc3c(cc4c(c3C)OCN(Cc3ccccn3)C4)C2=O)cc1 ZINC000032501365 523422390 /nfs/dbraw/zinc/42/23/90/523422390.db2.gz AEKBQTLEZGUAHM-JJFYIABZSA-N 0 0 414.461 4.367 40 30 HIEBRN COc1ccc(/C=N\N2CCN(Cc3ccccc3)CC2)cc1OCc1ccccc1 ZINC000030713787 523457625 /nfs/dbraw/zinc/45/76/25/523457625.db2.gz HKCXBBVMGLCVKI-DIBXZPPDSA-N 0 0 415.537 4.426 40 30 HIEBRN CCc1ccc([C@H]2c3c(N)nc(N4CCCCC4)nc3NC3=C2C(=O)CCC3)cc1 ZINC000020635468 524056768 /nfs/dbraw/zinc/05/67/68/524056768.db2.gz GWFYIKQVVPSRJA-LJQANCHMSA-N 0 0 403.530 4.176 40 30 HIEBRN Cc1cc(NN=C2CCS(=O)(=O)c3ccc(F)cc32)nc2ccc(Cl)cc12 ZINC000035709617 525043266 /nfs/dbraw/zinc/04/32/66/525043266.db2.gz RLDYVZIXPXDWTA-QJOMJCCJSA-N 0 0 403.866 4.329 40 30 HIEBRN N#CCc1ccc(NC(=O)C2CCN(Cc3ccc(Br)cc3)CC2)cc1 ZINC000038849870 526481461 /nfs/dbraw/zinc/48/14/61/526481461.db2.gz UAMIONGAOUKFIR-UHFFFAOYSA-N 0 0 412.331 4.366 40 30 HIEBRN OCCSCC/C(=N/N=C(/CCSCCO)c1ccccc1)c1ccccc1 ZINC000008653467 527559781 /nfs/dbraw/zinc/55/97/81/527559781.db2.gz ZLNPVJFWPXYFSD-SXAUZNKPSA-N 0 0 416.612 4.111 40 30 HIEBRN C=CCOc1c(C=C2SC(=O)N(CC(=O)c3ccccc3)C2=O)cccc1OC ZINC000408526695 557288040 /nfs/dbraw/zinc/28/80/40/557288040.db2.gz BUKJYBJXIKTJIV-UYRXBGFRSA-N 0 0 409.463 4.179 40 30 HIEBRN COc1cc(/C=N/OCc2ccccc2C#N)ccc1Oc1ccc([N+](=O)[O-])cn1 ZINC000408595182 557512874 /nfs/dbraw/zinc/51/28/74/557512874.db2.gz LAKQRESUWYAFDC-WYMPLXKRSA-N 0 0 404.382 4.213 40 30 HIEBRN C#CCOc1cc(Br)c(/C=N/OCc2ccccc2C#N)cc1OCC ZINC000408595765 557513730 /nfs/dbraw/zinc/51/37/30/557513730.db2.gz NUDGKZSMAPICAV-YDZHTSKRSA-N 0 0 413.271 4.282 40 30 HIEBRN C=CCOc1cc(Br)c(/C=N/OCc2cccc([N+](=O)[O-])c2)cc1OC ZINC000408595887 557514011 /nfs/dbraw/zinc/51/40/11/557514011.db2.gz XQNWGMSRBDJAQO-RGVLZGJSSA-N 0 0 421.247 4.481 40 30 HIEBRN CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cccc(Cl)c1Cl ZINC000005716783 557670234 /nfs/dbraw/zinc/67/02/34/557670234.db2.gz JCFAYTRGAQNRCS-CQSZACIVSA-N 0 0 410.297 4.484 40 30 HIEBRN COc1cc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2ccc(C)cc2)ccc1O ZINC000005728585 557671364 /nfs/dbraw/zinc/67/13/64/557671364.db2.gz MSAUYOVEIIKUSC-JOCHJYFZSA-N 0 0 415.445 4.492 40 30 HIEBRN COc1cc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2ccc(C)cc2)ccc1O ZINC000005728587 557671412 /nfs/dbraw/zinc/67/14/12/557671412.db2.gz MSAUYOVEIIKUSC-QFIPXVFZSA-N 0 0 415.445 4.492 40 30 HIEBRN CCN1C(=O)[C@@H](CC(=O)Nc2cccc(Cl)c2)S/C1=N\c1ccc(F)cc1 ZINC000006843366 557726402 /nfs/dbraw/zinc/72/64/02/557726402.db2.gz QDBYVFRUMGHTTF-LTUQMTLXSA-N 0 0 405.882 4.459 40 30 HIEBRN COc1ccccc1N=C1NC(=O)/C(=C/c2cc(Br)ccc2O)S1 ZINC000408721655 557768111 /nfs/dbraw/zinc/76/81/11/557768111.db2.gz WMEOXQBBZUDADU-DHDCSXOGSA-N 0 0 405.273 4.055 40 30 HIEBRN O=C(Oc1ccccc1/C=C1\C(=O)ON=C1c1ccccc1)c1ccc([N+](=O)[O-])cc1 ZINC000408737704 557800236 /nfs/dbraw/zinc/80/02/36/557800236.db2.gz VNKQEWOESPEWSZ-RGEXLXHISA-N 0 0 414.373 4.159 40 30 HIEBRN CC1=NN(c2ccccc2)C(=O)C1=CNc1ccc(I)cc1 ZINC000408739504 557805480 /nfs/dbraw/zinc/80/54/80/557805480.db2.gz CHZIOJZATBCVNS-YDDPGSGASA-N 0 0 403.223 4.032 40 30 HIEBRN C=CCOc1c(Cl)cc(CN=Nc2ccc([N+](=O)[O-])cn2)cc1Br ZINC000408750846 557812287 /nfs/dbraw/zinc/81/22/87/557812287.db2.gz SIXJQUNEBIMLAP-UWVJOHFNSA-N 0 0 411.643 4.417 40 30 HIEBRN CSc1ccc([C@@H]2c3c(=O)[nH]c(N4CCCCC4)nc3NC3=C2C(=O)CCC3)cc1 ZINC000019820022 558290368 /nfs/dbraw/zinc/29/03/68/558290368.db2.gz FGLOVEKUEXLUKN-SFHVURJKSA-N 0 0 422.554 4.047 40 30 HIEBRN COc1ccc(CN/N=C/c2ccccc2OCc2ccc(C#N)cc2)cc1OC ZINC000020196302 558345193 /nfs/dbraw/zinc/34/51/93/558345193.db2.gz RDOJVRNHTXNYJK-JVWAILMASA-N 0 0 401.466 4.278 40 30 HIEBRN N#CC(=NNc1ccccc1Cl)C1=NC(=O)/C(=N/Nc2ccccc2Cl)S1 ZINC000016450250 558792461 /nfs/dbraw/zinc/79/24/61/558792461.db2.gz LAHICHIPWLMIRF-MNXXMNJASA-N 0 0 417.281 4.382 40 30 HIEBRN C=C(C)CN1c2cccnc2-n2cccc2[C@@]12CCN(C(=O)Cc1ccsc1)C2 ZINC000585107195 559027769 /nfs/dbraw/zinc/02/77/69/559027769.db2.gz RDQVIVFJCKVGBH-QHCPKHFHSA-N 0 0 404.539 4.000 40 30 HIEBRN C=C(C)CN1c2cccnc2-n2cccc2[C@@]12CCN(C(=O)c1ccc(C)c(O)c1)C2 ZINC000585107414 559027810 /nfs/dbraw/zinc/02/78/10/559027810.db2.gz VDFGFLDYOHETOV-VWLOTQADSA-N 0 0 414.509 4.024 40 30 HIEBRN CC(=O)n1nc([C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)cc1C ZINC000095708083 559088048 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HIEBRN C=CCN(c1cccc(NC(=O)Cc2ccc(-c3ccccc3)cc2)c1)S(C)(=O)=O ZINC000224979074 559265340 /nfs/dbraw/zinc/26/53/40/559265340.db2.gz ISDCQTNXIPUPGF-UHFFFAOYSA-N 0 0 420.534 4.487 40 30 HIEBRN C=CCN(c1ccccc1Br)S(=O)(=O)c1cc([N+](=O)[O-])ccc1C ZINC000225077435 559269380 /nfs/dbraw/zinc/26/93/80/559269380.db2.gz RTQIBOAHZMWVAO-UHFFFAOYSA-N 0 0 411.277 4.047 40 30 HIEBRN C=CCN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1cc([N+](=O)[O-])ccc1C ZINC000225076630 559269385 /nfs/dbraw/zinc/26/93/85/559269385.db2.gz DBOOUAOLPHVRQB-UHFFFAOYSA-N 0 0 400.378 4.303 40 30 HIEBRN C=CCOc1ccc(NC(=S)NCc2nc(-c3ccccc3Cl)no2)cc1 ZINC000225819722 559272420 /nfs/dbraw/zinc/27/24/20/559272420.db2.gz MTUSQKDLGDRVST-UHFFFAOYSA-N 0 0 400.891 4.441 40 30 HIEBRN O=C(c1ccco1)C1=C(O)C(=O)N(C[C@@H]2CCCO2)[C@H]1c1ccc(Cl)cc1Cl ZINC000000795042 559279752 /nfs/dbraw/zinc/27/97/52/559279752.db2.gz AJHCXYJZHMTSGC-SJCJKPOMSA-N 0 0 422.264 4.344 40 30 HIEBRN COc1ccc(N=C2NC(=O)/C(=C/c3cc(Br)ccc3OC)S2)cc1 ZINC000408762178 559286901 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COC(=O)Cn1cc(/C=C2\SC(=Nc3ccc(C)c(C)c3)NC2=O)c2ccccc21 ZINC000408767476 560630205 /nfs/dbraw/zinc/63/02/05/560630205.db2.gz KWDOPKWEYZXYLV-JAIQZWGSSA-N 0 0 419.506 4.323 40 30 HIEBRN COc1ccccc1/N=C/c1ccc(CNS(=O)(=O)c2ccc(Cl)cc2)o1 ZINC000408772428 560639269 /nfs/dbraw/zinc/63/92/69/560639269.db2.gz LNNLWQARGTXEKI-CIAFOILYSA-N 0 0 404.875 4.171 40 30 HIEBRN C=CCN1C(=O)/C(=C/c2cc(C)n(-c3ccccc3C(=O)OC)c2C)SC1=S ZINC000408819769 560645393 /nfs/dbraw/zinc/64/53/93/560645393.db2.gz RTJLXWRPROOUJN-PDGQHHTCSA-N 0 0 412.536 4.268 40 30 HIEBRN Cc1ccc(NC(=O)COc2ccc(/C=N/NC(=S)Nc3ccccc3)cc2)cc1 ZINC000408837427 560645812 /nfs/dbraw/zinc/64/58/12/560645812.db2.gz FEQFAWKVEWWBHL-BUVRLJJBSA-N 0 0 418.522 4.333 40 30 HIEBRN COc1ccc(Cl)cc1N=C1NC(=O)/C(=C/c2ccc(OC)c(OC)c2)S1 ZINC000408855821 560647776 /nfs/dbraw/zinc/64/77/76/560647776.db2.gz FRWZWPGWCQYLDO-MFOYZWKCSA-N 0 0 404.875 4.257 40 30 HIEBRN O=[N+]([O-])c1cc(/N=C/c2ccc(O)c(I)c2)ccc1Cl ZINC000408962376 560658416 /nfs/dbraw/zinc/65/84/16/560658416.db2.gz HWBKWRVENIQIKP-FRKPEAEDSA-N 0 0 402.575 4.309 40 30 HIEBRN CCCOc1ccc(/C=C2\SC(=Nc3ccc(OC)c([N+](=O)[O-])c3)NC2=O)cc1 ZINC000408988361 560661842 /nfs/dbraw/zinc/66/18/42/560661842.db2.gz HSRDTZHXAWRGIU-WQRHYEAKSA-N 0 0 413.455 4.284 40 30 HIEBRN COc1ccc(N=C2NC(=O)/C(=C/c3cc([N+](=O)[O-])ccc3N3CCCC3)S2)cc1 ZINC000409008650 560665832 /nfs/dbraw/zinc/66/58/32/560665832.db2.gz ZHTIQPBALAFYAW-UYRXBGFRSA-N 0 0 424.482 4.095 40 30 HIEBRN COC(=O)c1ccc(-c2ccc(/C=N/NC(F)(F)C(F)(F)C(F)(F)F)o2)cc1 ZINC000409036502 560668831 /nfs/dbraw/zinc/66/88/31/560668831.db2.gz ROESLIDJXOYZLH-KTZMUZOWSA-N 0 0 412.261 4.447 40 30 HIEBRN COc1cc(/C=C2\SC(=S)N(Cc3ccc(C)cc3)C2=O)ccc1OCC#N ZINC000409053279 560669582 /nfs/dbraw/zinc/66/95/82/560669582.db2.gz NYHRDVYVKDRFRY-UNOMPAQXSA-N 0 0 410.520 4.307 40 30 HIEBRN Cc1cc(N2CCOCC2)ccc1/C=N\c1cccc(I)c1 ZINC000409069530 560673048 /nfs/dbraw/zinc/67/30/48/560673048.db2.gz LGKFKAQSCUZKJC-MOSHPQCFSA-N 0 0 406.267 4.187 40 30 HIEBRN C=CCN1C(=O)S/C(=C/c2cc(C)n(-c3cc([N+](=O)[O-])ccc3OC)c2C)C1=O ZINC000409073960 560673711 /nfs/dbraw/zinc/67/37/11/560673711.db2.gz OLZBECFJRHYQLW-VCHYOVAHSA-N 0 0 413.455 4.233 40 30 HIEBRN C=CCOc1ccc(/C=C2\SC(=S)N(C[C@@H]3CCCO3)C2=O)cc1OCC ZINC000409081409 560673863 /nfs/dbraw/zinc/67/38/63/560673863.db2.gz PYTWLRHFABWXAP-BRYHAGSVSA-N 0 0 405.541 4.030 40 30 HIEBRN COc1cc(C=NNc2ccc(C(F)(F)F)cn2)cc(Br)c1OC ZINC000409101703 560677316 /nfs/dbraw/zinc/67/73/16/560677316.db2.gz QPJCURSDVORAGR-YXSASFKJSA-N 0 0 404.186 4.326 40 30 HIEBRN C=CCN1C(=O)S/C(=C/c2cc(C)n(-c3cccc(C(=O)OC)c3C)c2C)C1=O ZINC000409107821 560678797 /nfs/dbraw/zinc/67/87/97/560678797.db2.gz QYONSHOCPSPUCS-XDHOZWIPSA-N 0 0 410.495 4.411 40 30 HIEBRN C=CCc1cc(/C=C2/NC(=O)N(CC=C)C2=O)cc(OCC)c1OCc1ccccc1 ZINC000409131992 560680503 /nfs/dbraw/zinc/68/05/03/560680503.db2.gz KIHSDZTYEHKGBJ-RCCKNPSSSA-N 0 0 418.493 4.472 40 30 HIEBRN Cc1cccc(N=C2NC(=O)/C(=C/c3ccc(OCC(=O)OC(C)C)cc3)S2)c1 ZINC000409186521 560689073 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/nfs/dbraw/zinc/06/91/11/559069111.db2.gz QAIFXWJAWIYWHX-JWGURIENSA-N 0 0 418.449 4.263 40 30 HIEBRN Cc1ccc(N2C(=O)C(=NNc3ccccc3)C(=O)N(c3ccccc3)C2=S)cc1 ZINC000104136179 559158426 /nfs/dbraw/zinc/15/84/26/559158426.db2.gz NBUPSSAILPDANX-QQTULTPQSA-N 0 0 414.490 4.128 40 30 HIEBRN COc1ccc(/C(=N\O)[C@H](c2ccc(OC)cc2)[C@H]2C(=O)Oc3ccccc32)cc1 ZINC000104291215 559159983 /nfs/dbraw/zinc/15/99/83/559159983.db2.gz FBWAFBVOCIGTGV-RFZHNHFISA-N 0 0 403.434 4.369 40 30 HIEBRN C=CCN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(OC)c(Cl)c1Cl ZINC000224616037 559247879 /nfs/dbraw/zinc/24/78/79/559247879.db2.gz ZBTMVMMGQUMVAX-UHFFFAOYSA-N 0 0 402.299 4.392 40 30 HIEBRN C=CCN(c1ccc(Br)cc1F)S(=O)(=O)c1ccc(OC)c(F)c1 ZINC000225114248 559270295 /nfs/dbraw/zinc/27/02/95/559270295.db2.gz BRIDOHDIBUWSSY-UHFFFAOYSA-N 0 0 418.259 4.117 40 30 HIEBRN COc1ccc(-c2csc(NC(=O)C(=NNc3ccccc3C)C(C)=O)n2)cc1 ZINC000000653414 559276900 /nfs/dbraw/zinc/27/69/00/559276900.db2.gz CTKVSVFHFSKJFN-NCELDCMTSA-N 0 0 408.483 4.123 40 30 HIEBRN CCSC1(SCC)NC(=N)[C@@]2(C#N)[C@H](c3ccccc3)NC(C)=C(C)[C@@]12C#N ZINC000001310362 560556687 /nfs/dbraw/zinc/55/66/87/560556687.db2.gz LAPWMKGSGLMNJI-DFQSSKMNSA-N 0 0 411.600 4.176 40 30 HIEBRN CCOc1ccc([C@@H]2C(C(=O)Nc3ccccn3)=C(C)NC3=C2C(=O)C[C@H](C)C3)cc1 ZINC000004386907 560605612 /nfs/dbraw/zinc/60/56/12/560605612.db2.gz RCEJUQQHBOOLRO-IQMFZBJNSA-N 0 0 417.509 4.333 40 30 HIEBRN CC(C)(C)OC(=O)N1CCC2(CC1)[C@@H](C(=O)C13CC4CC(CC(C4)C1)C3)C2(C#N)C#N ZINC000004454738 560606971 /nfs/dbraw/zinc/60/69/71/560606971.db2.gz NXJSLFYEHFFSJO-GYVBGXKYSA-N 0 0 423.557 4.453 40 30 HIEBRN CCOc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2C[C@@H]2CCCO2)cc1 ZINC000005444586 560626362 /nfs/dbraw/zinc/62/63/62/560626362.db2.gz RLFXEELXLYYRCX-UNMCSNQZSA-N 0 0 421.493 4.151 40 30 HIEBRN COc1ccc(N=C2NC(=O)/C(=C/c3ccc(OC)c(Br)c3)S2)cc1 ZINC000408766417 560630074 /nfs/dbraw/zinc/63/00/74/560630074.db2.gz QHCIJXFFTFMELW-YBEGLDIGSA-N 0 0 419.300 4.358 40 30 HIEBRN COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1cccc(Br)c1 ZINC000408791022 560641597 /nfs/dbraw/zinc/64/15/97/560641597.db2.gz ZYVMHDMYJACPQK-KRWDZBQOSA-N 0 0 410.267 4.191 40 30 HIEBRN CCOc1ccc([C@@H]2C3=C(NC(C)=C2C(=O)OC)c2ccccc2C3=O)cc1Cl ZINC000408789177 560641611 /nfs/dbraw/zinc/64/16/11/560641611.db2.gz OHXBACXYMXAEIB-IBGZPJMESA-N 0 0 409.869 4.480 40 30 HIEBRN COc1ccc(/N=C\c2ccc(OCC(=O)NCCc3ccccc3)cc2)c(OC)c1 ZINC000408802973 560642842 /nfs/dbraw/zinc/64/28/42/560642842.db2.gz JTLAOFCXXXJVIH-PKAZHMFMSA-N 0 0 418.493 4.192 40 30 HIEBRN COc1ccc(/N=C\c2ccc(OCC(=O)Nc3ccccc3OC)cc2)c(OC)c1 ZINC000408815407 560644275 /nfs/dbraw/zinc/64/42/75/560644275.db2.gz RGLNLFMVMDYBAL-MYYYXRDXSA-N 0 0 420.465 4.481 40 30 HIEBRN CC/N=C1\S/C(=C\c2cc(OC)c(O)c(Cl)c2Br)C(=O)N1CC ZINC000408855114 560647781 /nfs/dbraw/zinc/64/77/81/560647781.db2.gz CCNBAAMYYJNQOB-OHPBUGIHSA-N 0 0 419.728 4.129 40 30 HIEBRN O=[N+]([O-])c1cccc(/N=C\c2cc(Br)c(I)o2)c1 ZINC000408859827 560648025 /nfs/dbraw/zinc/64/80/25/560648025.db2.gz ZQHRKFSUOGZTPQ-NSIKDUERSA-N 0 0 420.988 4.306 40 30 HIEBRN O=C1NC(=Nc2ccccc2F)S/C1=C\c1cc2c(cc1Br)OCO2 ZINC000408872525 560649091 /nfs/dbraw/zinc/64/90/91/560649091.db2.gz FTVSWEIQWNCEIB-UUASQNMZSA-N 0 0 421.247 4.209 40 30 HIEBRN COc1cc(/C=C2\SC(=Nc3ccccc3F)NC2=O)cc(Br)c1O ZINC000408874099 560649183 /nfs/dbraw/zinc/64/91/83/560649183.db2.gz YOVLIVLPYNPQDK-ZSOIEALJSA-N 0 0 423.263 4.194 40 30 HIEBRN O=C(NCc1ccc(/C=N/c2cccc(C(F)(F)F)c2)o1)C(=O)Nc1ccccc1 ZINC000408879559 560649317 /nfs/dbraw/zinc/64/93/17/560649317.db2.gz BUOQRHNIIPGYJN-BRJLIKDPSA-N 0 0 415.371 4.304 40 30 HIEBRN O=S(=O)(N/N=C/c1c[nH]c2ccc(OCc3ccccc3)cc12)c1ccccc1 ZINC000408879086 560649645 /nfs/dbraw/zinc/64/96/45/560649645.db2.gz FHKDEIRANKHWDT-BUVRLJJBSA-N 0 0 405.479 4.059 40 30 HIEBRN CCCCN1C(=O)/C(=C\c2ccc(OCC(N)=O)cc2)S/C1=N\c1ccc(C)cc1 ZINC000408913688 560653680 /nfs/dbraw/zinc/65/36/80/560653680.db2.gz RHDHTOYDQBIUEG-SQJAOTTLSA-N 0 0 423.538 4.263 40 30 HIEBRN COC(=O)COc1c(Cl)cc(/C=N/c2ccc(N3CCOCC3)cc2)cc1Cl ZINC000408931345 560655698 /nfs/dbraw/zinc/65/56/98/560655698.db2.gz KIUJTJOHBRQKNK-FSJBWODESA-N 0 0 423.296 4.132 40 30 HIEBRN COc1ccc(N=C2NC(=O)/C(=C/c3cccn3-c3ccc(OC)cc3)S2)cc1 ZINC000408955991 560657374 /nfs/dbraw/zinc/65/73/74/560657374.db2.gz ZKEHRYCPIRLKDY-ZHZULCJRSA-N 0 0 405.479 4.386 40 30 HIEBRN COc1ccc(N=C2NC(=O)/C(=C/c3c(C)nn(-c4ccccc4)c3C)S2)cc1 ZINC000408995572 560662605 /nfs/dbraw/zinc/66/26/05/560662605.db2.gz BEBDGOYVUSAZFQ-DEDYPNTBSA-N 0 0 404.495 4.389 40 30 HIEBRN COc1ccccc1NC(=O)COc1ccc(/C=N\OCc2ccccc2)cc1OC ZINC000409015109 560666324 /nfs/dbraw/zinc/66/63/24/560666324.db2.gz AMQXRZOOKUEQBK-MYYYXRDXSA-N 0 0 420.465 4.272 40 30 HIEBRN C#CCOc1c(Cl)cc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)cc1OCC ZINC000409036246 560668802 /nfs/dbraw/zinc/66/88/02/560668802.db2.gz BDTACYDLGHEIQM-GYRAYZOKSA-N 0 0 420.712 4.465 40 30 HIEBRN CC(C)CN1C(=O)/C(=C/c2cc(Br)ccc2OCC#N)SC1=S ZINC000409050436 560669933 /nfs/dbraw/zinc/66/99/33/560669933.db2.gz VQFFBBAMZNNCSH-ZSOIEALJSA-N 0 0 411.346 4.209 40 30 HIEBRN COc1cc(CN=Nc2nc(C)cs2)ccc1OC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000409057738 560670581 /nfs/dbraw/zinc/67/05/81/560670581.db2.gz KVSRDAOIOHBMJL-KEBDBYFISA-N 0 0 412.427 4.034 40 30 HIEBRN CCOC(=O)C1=C(NC(=O)c2ccccc2)S/C(=C\c2ccc(CC)s2)C1=O ZINC000409055191 560671457 /nfs/dbraw/zinc/67/14/57/560671457.db2.gz XCTSTWHPLFCVIE-VBKFSLOCSA-N 0 0 413.520 4.172 40 30 HIEBRN C=CCN1C(=O)S/C(=C/c2cc(OCC)c(OCC)cc2Br)C1=O ZINC000409068753 560672645 /nfs/dbraw/zinc/67/26/45/560672645.db2.gz VCFKGXSLXLARSX-OQLLNIDSSA-N 0 0 412.305 4.469 40 30 HIEBRN C=CCc1cc(C=C(C(=O)OC)C(=O)OC)cc(OCC)c1OCc1ccccc1 ZINC000409075524 560672946 /nfs/dbraw/zinc/67/29/46/560672946.db2.gz RIPDZYIBDKBXQQ-UHFFFAOYSA-N 0 0 410.466 4.122 40 30 HIEBRN COc1cc(OC)c(C=NNc2ccc(C(F)(F)F)cn2)cc1Br ZINC000409102574 560677399 /nfs/dbraw/zinc/67/73/99/560677399.db2.gz YTMZONKQRKTQIA-QPSGOUHRSA-N 0 0 404.186 4.326 40 30 HIEBRN COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1ccc(OCc2cccc(C)c2)cc1 ZINC000409123419 560679990 /nfs/dbraw/zinc/67/99/90/560679990.db2.gz GFMQHUBKJBNDRF-NRFANRHFSA-N 0 0 419.477 4.038 40 30 HIEBRN C=CCN1C(=O)N/C(=C/c2cc(Cl)c(OCc3ccc(F)cc3)c(OC)c2)C1=O ZINC000409131828 560680483 /nfs/dbraw/zinc/68/04/83/560680483.db2.gz YHLUUYMOVPJTDV-LICLKQGHSA-N 0 0 416.836 4.145 40 30 HIEBRN COc1ccc(/C=C2\SC(=NC(=O)c3ccc(Cl)cc3)NC2=O)cc1Cl ZINC000409133247 560681969 /nfs/dbraw/zinc/68/19/69/560681969.db2.gz NGCZWYMKHLUJNE-DHDCSXOGSA-N 0 0 407.278 4.402 40 30 HIEBRN CCc1nc2ccccc2c(=O)n1N=Cc1ccccc1OC(=O)c1ccc(C)cc1 ZINC000409139704 560683298 /nfs/dbraw/zinc/68/32/98/560683298.db2.gz DJSMICMZEFDHRN-UHFFFAOYSA-N 0 0 411.461 4.369 40 30 HIEBRN CCc1cccc2c(C=C3C(=O)c4ccccc4C3=O)cn(CC(=O)N3CCCC3)c21 ZINC000409139985 560683317 /nfs/dbraw/zinc/68/33/17/560683317.db2.gz PLJPNVHGMWZCAS-UHFFFAOYSA-N 0 0 412.489 4.289 40 30 HIEBRN CCN1C(=O)/C(=C\c2ccc(OC)c([N+](=O)[O-])c2)S/C1=N/c1ccc(F)cc1 ZINC000409225707 560698080 /nfs/dbraw/zinc/69/80/80/560698080.db2.gz NZUZRKIHQDKRQT-WZOFUNJYSA-N 0 0 401.419 4.366 40 30 HIEBRN C#CCOc1cc(Br)c(/C=C2/SC(=O)N(CCC)C2=O)cc1OCC ZINC000409220911 560698695 /nfs/dbraw/zinc/69/86/95/560698695.db2.gz HPJVGEYWPGJLPU-MHWRWJLKSA-N 0 0 424.316 4.306 40 30 HIEBRN CCN1C(=O)/C(=C\c2cc(OC)c(OC)cc2OC)S/C1=N/c1ccc(F)cc1 ZINC000409239793 560699822 /nfs/dbraw/zinc/69/98/22/560699822.db2.gz FENNUCWTJUFAES-XTJABLFPSA-N 0 0 416.474 4.475 40 30 HIEBRN CCN1C(=O)/C(=C\c2cc3c(c(OC)c2)OCO3)S/C1=N/c1ccc(F)cc1 ZINC000409245364 560701373 /nfs/dbraw/zinc/70/13/73/560701373.db2.gz RQKAUJQBVFFDEE-OPZVMXLVSA-N 0 0 400.431 4.187 40 30 HIEBRN CCN1C(=O)/C(=C\c2ccccc2OCC(=O)OC)S/C1=N/c1ccc(F)cc1 ZINC000409241391 560702322 /nfs/dbraw/zinc/70/23/22/560702322.db2.gz XCUZVSVUVDMUIV-WNEPPRNQSA-N 0 0 414.458 4.001 40 30 HIEBRN COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3cccc(O)c3)cc21 ZINC000409285019 560706691 /nfs/dbraw/zinc/70/66/91/560706691.db2.gz VWZUMSMPIRXXHU-UHFFFAOYSA-N 0 0 411.417 4.406 40 30 HIEBRN CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N(C)C)cc1 ZINC000409285532 560706797 /nfs/dbraw/zinc/70/67/97/560706797.db2.gz WYZJMSYBPHBIPL-UHFFFAOYSA-N 0 0 413.319 4.231 40 30 HIEBRN O=c1c2cc(Br)ccc2nc(C2CCCCC2)n1N=Cc1ccncc1 ZINC000409306452 560709065 /nfs/dbraw/zinc/70/90/65/560709065.db2.gz ZYZKRTOKMATVAS-UHFFFAOYSA-N 0 0 411.303 4.484 40 30 HIEBRN CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(O)cc1 ZINC000409316963 560709341 /nfs/dbraw/zinc/70/93/41/560709341.db2.gz RZUBQAPZIASFCL-UHFFFAOYSA-N 0 0 400.276 4.089 40 30 HIEBRN Cn1cccc1C=Nn1c(=O)c2cc(Br)ccc2nc1C1CCCCC1 ZINC000409324995 560710885 /nfs/dbraw/zinc/71/08/85/560710885.db2.gz VUYLCSNEEBUZPA-UHFFFAOYSA-N 0 0 413.319 4.427 40 30 HIEBRN COc1ccc(C=NN2C(=O)CSC2=S)cc1OCc1c(F)cccc1Cl ZINC000409343654 560711944 /nfs/dbraw/zinc/71/19/44/560711944.db2.gz FNAWXCJYPXZPNA-WNFQYIGGSA-N 0 0 424.906 4.261 40 30 HIEBRN Cc1cccc(Cn2cc(C=Nn3c(=O)[nH]c4ccccc4c3=O)c3ccccc32)c1 ZINC000409350712 560713701 /nfs/dbraw/zinc/71/37/01/560713701.db2.gz VTRRARGXYVLEGW-UHFFFAOYSA-N 0 0 408.461 4.296 40 30 HIEBRN C=CCc1cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc(OCC)c1O[C@@H](C)CC ZINC000409356614 560715542 /nfs/dbraw/zinc/71/55/42/560715542.db2.gz GISZDWUDVYHCFC-INIZCTEOSA-N 0 0 421.497 4.289 40 30 HIEBRN O=c1[nH]c2ccccc2c(=O)n1N=Cc1cccc(OCc2ccc(Cl)cc2)c1 ZINC000409358189 560715740 /nfs/dbraw/zinc/71/57/40/560715740.db2.gz KOEYCQJLJQGUPG-UHFFFAOYSA-N 0 0 405.841 4.217 40 30 HIEBRN C=CCSC1=NN2[C@@H](C(=O)N1)c1ccccc1N[C@@H]2c1c(F)cccc1Cl ZINC000588229388 560743851 /nfs/dbraw/zinc/74/38/51/560743851.db2.gz ZNSVKFPDPYKCEN-SJORKVTESA-N 0 0 402.882 4.267 40 30 HIEBRN C=CCOc1c(Br)cc(/C=C2/SC(=O)N(CC)C2=O)cc1OCC ZINC000009236571 560758076 /nfs/dbraw/zinc/75/80/76/560758076.db2.gz GGBGMMWAKBIUCF-GXDHUFHOSA-N 0 0 412.305 4.469 40 30 HIEBRN Cc1ccc(C(=O)Nc2ccc(CC#N)cc2)cc1NS(=O)(=O)c1ccccc1 ZINC000010314697 560767397 /nfs/dbraw/zinc/76/73/97/560767397.db2.gz QFBOKRJOCZRJSA-UHFFFAOYSA-N 0 0 405.479 4.114 40 30 HIEBRN C=CCn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)nnc1-c1ccccc1C ZINC000014081898 560837681 /nfs/dbraw/zinc/83/76/81/560837681.db2.gz LZICIXCZAKSDRF-UHFFFAOYSA-N 0 0 409.471 4.079 40 30 HIEBRN COCc1cc(C)nc(N=NCc2ccc(-c3ccc([N+](=O)[O-])cc3OC)o2)c1C#N ZINC000015228768 560853983 /nfs/dbraw/zinc/85/39/83/560853983.db2.gz HDEOQMNVTWYBOP-FOKLQQMPSA-N 0 0 421.413 4.031 40 30 HIEBRN COc1ccccc1C(=O)N=C(Nc1nc(C)cc(C)n1)Nc1ccc(F)cc1F ZINC000017088824 560863809 /nfs/dbraw/zinc/86/38/09/560863809.db2.gz UTFFQPLLACGECY-UHFFFAOYSA-N 0 0 411.412 4.101 40 30 HIEBRN COc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2cccnc2)cc1 ZINC000019138220 560871946 /nfs/dbraw/zinc/87/19/46/560871946.db2.gz KXWGLRUVDJSVOI-NRFANRHFSA-N 0 0 400.434 4.182 40 30 HIEBRN C=CCNC(=O)[C@]1(Cc2ccccc2-c2ccccc2F)CCN(C(=O)[C@H]2C[C@@H]2C)C1 ZINC000019462712 560873237 /nfs/dbraw/zinc/87/32/37/560873237.db2.gz GUMQQLRTLGSDKF-DOPYIHRPSA-N 0 0 420.528 4.212 40 30 HIEBRN C=CCNC(=O)[C@]1(Cc2ccccc2-c2ccccc2F)CCN(C(=O)[C@@H]2C[C@@H]2C)C1 ZINC000019462716 560873246 /nfs/dbraw/zinc/87/32/46/560873246.db2.gz GUMQQLRTLGSDKF-MNDLBQGCSA-N 0 0 420.528 4.212 40 30 HIEBRN CCSC1(SCC)NC(=N)[C@@]2(C#N)[C@H](c3ccccc3)NC(C)=C(C)[C@]12C#N ZINC000004328272 568418324 /nfs/dbraw/zinc/41/83/24/568418324.db2.gz LAPWMKGSGLMNJI-SXLOBPIMSA-N 0 0 411.600 4.176 40 30 HIEBRN C/C(=N\N1C(=O)CN(Cc2ccccc2)[C@@H]1c1ccccc1)c1ccc([N+](=O)[O-])cc1 ZINC000058884125 568700894 /nfs/dbraw/zinc/70/08/94/568700894.db2.gz UDJRHQHLDXPMLT-XSICDPOBSA-N 0 0 414.465 4.362 40 30 HIEBRN CC[C@H](C)Oc1ccc(NC(=O)C2(c3ccc([N+](=O)[O-])cc3)CCOCC2)c(C#N)c1 ZINC000225771291 568781585 /nfs/dbraw/zinc/78/15/85/568781585.db2.gz DYXBLDFXJFBHDW-INIZCTEOSA-N 0 0 423.469 4.331 40 30 HIEBRN CC[C@H](C)Oc1ccc(NC(=O)C2(c3ccc(OC)cc3)CCOCC2)c(C#N)c1 ZINC000225781578 568781762 /nfs/dbraw/zinc/78/17/62/568781762.db2.gz JULGIGITKQKVNN-KRWDZBQOSA-N 0 0 408.498 4.431 40 30 HIEBRN N#Cc1c(N)n(Cc2ccc(Br)cc2)nc1OCc1ccccc1Cl ZINC000225843621 568783279 /nfs/dbraw/zinc/78/32/79/568783279.db2.gz RRPAPDAKNWBPFF-UHFFFAOYSA-N 0 0 417.694 4.380 40 30 HIEBRN CCc1ccc(NC(=O)CSc2nc3cc(OC)c(OC)cc3cc2C#N)cc1 ZINC000034791598 568827387 /nfs/dbraw/zinc/82/73/87/568827387.db2.gz NSXJDDAYSGPTHV-UHFFFAOYSA-N 0 0 407.495 4.417 40 30 HIEBRN Cc1nc(OCC(=O)c2ccc(Br)cc2)c(C#N)c2c1COC(C)(C)C2 ZINC000003140315 568858185 /nfs/dbraw/zinc/85/81/85/568858185.db2.gz SDQZGIFXFIBFJY-UHFFFAOYSA-N 0 0 415.287 4.137 40 30 HIEBRN CC1=C(I)C(=O)C(C(C)C)=CC1=NOC(=O)c1ccccc1 ZINC000100248050 568935827 /nfs/dbraw/zinc/93/58/27/568935827.db2.gz LYAMFMITGWMVFC-RGEXLXHISA-N 0 0 409.223 4.074 40 30 HIEBRN C[C@@H]([NH2+][C@@H]1CCN(C(=O)OC(C)(C)C)C[C@]1(O)C#Cc1ccccc1)c1ccccc1 ZINC000095951567 568936746 /nfs/dbraw/zinc/93/67/46/568936746.db2.gz JHXBYQJVECWVEW-ROSOWXQZSA-N 0 0 420.553 4.129 40 30 HIEBRN C=CCOc1ccc(NC(=O)[C@H](CC)N(c2cc(C)ccc2C)S(C)(=O)=O)cc1 ZINC000220545228 568943109 /nfs/dbraw/zinc/94/31/09/568943109.db2.gz QVEBHWFCXRPOQB-FQEVSTJZSA-N 0 0 416.543 4.052 40 30 HIEBRN CCOC(=O)CN(C(=O)CSc1nc2cc(C)ccc2cc1C#N)c1ccccc1 ZINC000004125177 568944729 /nfs/dbraw/zinc/94/47/29/568944729.db2.gz HEMSAOLQKPVMOA-UHFFFAOYSA-N 0 0 419.506 4.103 40 30 HIEBRN C=CCN1CCN(C(=O)CC(C)(C)C)C[C@@H](Cc2cccc(-c3cccnc3)c2)C1=O ZINC000019082659 569017625 /nfs/dbraw/zinc/01/76/25/569017625.db2.gz BRQWSBJUBGCYDM-HSZRJFAPSA-N 0 0 419.569 4.200 40 30 HIEBRN C=CCNC(=O)[C@]1(Cc2ccccc2-c2cccc(C)c2)CCN(C(=O)C(C)C)C1 ZINC000019235445 569017763 /nfs/dbraw/zinc/01/77/63/569017763.db2.gz YNLBYAAWLOFCJY-SANMLTNESA-N 0 0 404.554 4.381 40 30 HIEBRN C=CCc1cc(CN2[C@@H]3CC[C@H]2Cc2c3cnc3cc(C)nn32)cc(OCC)c1O ZINC000019531816 569018119 /nfs/dbraw/zinc/01/81/19/569018119.db2.gz UKHDKNYGRKQJHB-AZUAARDMSA-N 0 0 404.514 4.132 40 30 HIEBRN Cc1ccc(C#N)c(SC(=O)CCCN2C(=O)c3cccc4cccc(c43)C2=O)n1 ZINC000016291411 569030416 /nfs/dbraw/zinc/03/04/16/569030416.db2.gz WADGTTQIAURLFD-UHFFFAOYSA-N 0 0 415.474 4.110 40 30 HIEBRN CCOc1ccccc1NC(=S)NCCNc1nc2cc(C)ccc2cc1C#N ZINC000035312180 569030864 /nfs/dbraw/zinc/03/08/64/569030864.db2.gz SQZGDAJWRKYUBC-UHFFFAOYSA-N 0 0 405.527 4.212 40 30 HIEBRN Cc1cc2cc(C#N)c(N3CCCN(C(=O)c4ccc(F)cc4F)CC3)nc2cc1C ZINC000035313850 569030944 /nfs/dbraw/zinc/03/09/44/569030944.db2.gz WAJBUQWSELVHDE-UHFFFAOYSA-N 0 0 420.463 4.354 40 30 HIEBRN Cc1ccc2cc(C#N)c(N3CCCN(C(=O)c4ccc(F)cc4F)CC3)nc2c1 ZINC000035315392 569030955 /nfs/dbraw/zinc/03/09/55/569030955.db2.gz OQJUWFNJLKIMJN-UHFFFAOYSA-N 0 0 406.436 4.046 40 30 HIEBRN CCOc1ccc2cc(C#N)c(SCC(=O)Nc3cc(OC)ccc3OC)nc2c1 ZINC000035315984 569030978 /nfs/dbraw/zinc/03/09/78/569030978.db2.gz HRILZILBZWZSIO-UHFFFAOYSA-N 0 0 423.494 4.253 40 30 HIEBRN COC(=O)c1cccc(CSc2nc(N)c(C#N)c(Cc3ccc(Cl)cc3)n2)c1 ZINC000223669305 569030995 /nfs/dbraw/zinc/03/09/95/569030995.db2.gz IDLXUGQMKVFQCQ-UHFFFAOYSA-N 0 0 424.913 4.254 40 30 HIEBRN C=CCOc1ccc(NC(=O)CN2c3ccccc3-c3ccccc3S2(=O)=O)cc1 ZINC000219151945 569039421 /nfs/dbraw/zinc/03/94/21/569039421.db2.gz KTQUTAHABDMXMP-UHFFFAOYSA-N 0 0 420.490 4.066 40 30 HIEBRN CCOC(=O)c1ccc(N(Cc2cccnc2)C(=O)c2ccc(C#N)cc2F)cc1 ZINC000006630405 569074908 /nfs/dbraw/zinc/07/49/08/569074908.db2.gz NNWFGZLADSHZRJ-UHFFFAOYSA-N 0 0 403.413 4.116 40 30 HIEBRN C[C@@H]1CCc2c(C#N)c(NC(=S)NC(=O)Cc3ccc(Cl)cc3)sc2C1 ZINC000006764131 569114199 /nfs/dbraw/zinc/11/41/99/569114199.db2.gz VMIHCAYHJNJLPK-LLVKDONJSA-N 0 0 403.960 4.454 40 30 HIEBRN C#CCOc1ccc(C[C@@H]2SC(=O)N(c3cccc(Cl)c3)C2=O)cc1OC ZINC000008112831 569339667 /nfs/dbraw/zinc/33/96/67/569339667.db2.gz JBEKBJATQFLGBI-SFHVURJKSA-N 0 0 401.871 4.172 40 30 HIEBRN C=CCn1c(SCC(=O)c2ccccc2)nnc1[C@@H](C)NC(=O)c1ccccc1C ZINC000033617813 569350683 /nfs/dbraw/zinc/35/06/83/569350683.db2.gz AFICYTGXFJDHTE-QGZVFWFLSA-N 0 0 420.538 4.239 40 30 HIEBRN NC(=S)N/N=C/c1cc(Br)ccc1OCc1cccc2ccccc21 ZINC000001098388 569361753 /nfs/dbraw/zinc/36/17/53/569361753.db2.gz UUNXWCRYGHQCSY-SSDVNMTOSA-N 0 0 414.328 4.348 40 30 HIEBRN CCOc1ccc2nc(SCC(=O)Nc3ccccc3C(=O)OC)c(C#N)cc2c1 ZINC000000649531 569384004 /nfs/dbraw/zinc/38/40/04/569384004.db2.gz ZOALBMZTWGSQAD-UHFFFAOYSA-N 0 0 421.478 4.023 40 30 HIEBRN COc1cc([C@@H]2Nc3c(C#N)cc([N+](=O)[O-])cc3[C@@H]3C=CC[C@@H]32)cc(OC)c1OC ZINC000408752980 569386258 /nfs/dbraw/zinc/38/62/58/569386258.db2.gz KIRDULIGUXKGAO-GUXCAODWSA-N 0 0 407.426 4.319 40 30 HIEBRN N#Cc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)C2(Cl)c4ccccc4C3c3ccccc32)cc1 ZINC000408918130 569386406 /nfs/dbraw/zinc/38/64/06/569386406.db2.gz GMZBWJUCAUJRSS-LQDNNDEMSA-N 0 0 410.860 4.305 40 30 HIEBRN N#Cc1ccc(NC(=O)CSc2nnc(-c3ccc(Br)cc3)o2)cc1 ZINC000008759091 569390234 /nfs/dbraw/zinc/39/02/34/569390234.db2.gz ZDWPMUKCEGJGLO-UHFFFAOYSA-N 0 0 415.272 4.102 40 30 HIEBRN