smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1[C@H]1C(=O)N(c3ccc([N+](=O)[O-])c4ccccc43)C(=O)N21 ZINC000028463952 563055253 /nfs/dbraw/zinc/05/52/53/563055253.db2.gz YBKVFRWWSSDFHO-IGNZVWTISA-N 0 0 438.440 3.277 1 5 IGBFRN COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccc(=O)oc2nc2c(OC)cccc21 ZINC000040846423 563107508 /nfs/dbraw/zinc/10/75/08/563107508.db2.gz SELXPINHMIMXKS-UHFFFAOYSA-N 0 0 441.465 3.474 1 5 IGBFRN COc1ccc([C@H]2CC(c3cc(OC)c(OC)c(OC)c3)=NC(=S)N2)cc1[N+](=O)[O-] ZINC000040848524 563107792 /nfs/dbraw/zinc/10/77/92/563107792.db2.gz RGHBIQFUBDLEAR-CYBMUJFWSA-N 0 0 431.470 3.189 1 5 IGBFRN Cc1ccc(S(=O)(=O)N(CC(=O)OC(C)(C)C)Cc2ccc([N+](=O)[O-])s2)cc1 ZINC000084708884 563177101 /nfs/dbraw/zinc/17/71/01/563177101.db2.gz YSBUUMMBHNXCHO-UHFFFAOYSA-N 0 0 426.516 3.497 1 5 IGBFRN CCOC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)C(=O)c1c[nH]c2ccc([N+](=O)[O-])cc12 ZINC000027558107 563043913 /nfs/dbraw/zinc/04/39/13/563043913.db2.gz KTIMFDLPODESNR-HXUWFJFHSA-N 0 0 448.435 3.031 1 5 IGBFRN CCCc1cc(N)c([N+](=O)[O-])c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 ZINC000028254172 563052348 /nfs/dbraw/zinc/05/23/48/563052348.db2.gz LBBWEFLRGNVFNF-UHFFFAOYSA-N 0 0 431.456 3.187 1 5 IGBFRN COc1ccc(Oc2ccc([N+](=O)[O-])cc2C(=O)Nc2ccccc2S(N)(=O)=O)cc1 ZINC000028364240 563053614 /nfs/dbraw/zinc/05/36/14/563053614.db2.gz NSRBMEZAGKFZOF-UHFFFAOYSA-N 0 0 443.437 3.295 1 5 IGBFRN O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCc1cnc(-c3ccc(OC(F)(F)F)cc3)cn1)C2 ZINC000066258594 563160252 /nfs/dbraw/zinc/16/02/52/563160252.db2.gz YPPDQFAHJHMMNO-AWEZNQCLSA-N 0 0 437.334 3.125 1 5 IGBFRN O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCc1ncc(-c3ccc(OC(F)(F)F)cc3)cn1)C2 ZINC000066259150 563160489 /nfs/dbraw/zinc/16/04/89/563160489.db2.gz ADEWRNMPMKZRKB-AWEZNQCLSA-N 0 0 437.334 3.125 1 5 IGBFRN CCOC(=O)[C@]1(C(=O)Nc2cccc([N+](=O)[O-])c2)C[C@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000095594740 563191109 /nfs/dbraw/zinc/19/11/09/563191109.db2.gz QELGEQVUIARCQV-KSFYIVLOSA-N 0 0 444.440 3.296 1 5 IGBFRN CCCCCO[C@H](CNC(=O)CCCCC)CO[P@@](=O)([O-])OCC[N+](C)(C)C ZINC000026729505 563035889 /nfs/dbraw/zinc/03/58/89/563035889.db2.gz JFDOZTBUZKLJNG-GOSISDBHSA-O 0 0 425.527 3.098 1 5 IGBFRN CCOC(=O)C1=C(Cn2ccnc2)NC(C)=C(C(=O)OC)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000027731980 563046191 /nfs/dbraw/zinc/04/61/91/563046191.db2.gz KOBISGPSVZRIHX-BWVDKLOVSA-N 0 0 426.429 3.283 1 5 IGBFRN C[C@@H]1C(=O)N(c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])[C@H]2CCN(C(=O)OCc3ccccc3)[C@@H]12 ZINC000029476664 563080944 /nfs/dbraw/zinc/08/09/44/563080944.db2.gz UHWIRYWZSDMBED-IXDGSTSKSA-N 0 0 440.412 3.265 1 5 IGBFRN COc1cc2c(c3c1c(=O)c1ccccc1n3C)[C@@H](OC(C)=O)[C@H](OC(C)=O)C(C)(C)O2 ZINC000034518675 563086332 /nfs/dbraw/zinc/08/63/32/563086332.db2.gz NUKDCOSOCIMEOE-PKTZIBPZSA-N 0 0 439.464 3.407 1 5 IGBFRN COc1cc2c(cc1OC)n(C)c1cc(N3CCN(c4ccccn4)CC3)c(N)cc1c2=O ZINC000040421404 563102226 /nfs/dbraw/zinc/10/22/26/563102226.db2.gz MQGDUTMBNJZYQH-UHFFFAOYSA-N 0 0 445.523 3.013 1 5 IGBFRN O=C(c1ccc(Cl)s1)N1CCN(c2nnc(-c3ccc([N+](=O)[O-])o3)s2)CC1 ZINC000040847900 563107705 /nfs/dbraw/zinc/10/77/05/563107705.db2.gz PXZBILLNAAUYQC-UHFFFAOYSA-N 0 0 425.879 3.384 1 5 IGBFRN CCOC(=O)c1cc2cc(NC(=O)CNC(=O)Nc3ccc([N+](=O)[O-])cc3)ccc2[nH]1 ZINC000095573355 563185070 /nfs/dbraw/zinc/18/50/70/563185070.db2.gz OHOBZAOMUVABGR-UHFFFAOYSA-N 0 0 425.401 3.013 1 5 IGBFRN Cc1nc(C(=O)NC2CCOCC2)sc1[C@@]1(C)CC(c2cccc([N+](=O)[O-])c2)=NO1 ZINC000013478230 562989147 /nfs/dbraw/zinc/98/91/47/562989147.db2.gz BDZJLYKIGPCLHP-HXUWFJFHSA-N 0 0 430.486 3.308 3 5 IGBFRN CCOC(=O)[C@H](Cc1c[nH]c2cc([N+](=O)[O-])ccc12)NC(=O)C(=O)c1c[nH]c2ccccc12 ZINC000027557532 563043936 /nfs/dbraw/zinc/04/39/36/563043936.db2.gz JVLSYKOUOGCHPF-FQEVSTJZSA-N 0 0 448.435 3.031 1 5 IGBFRN Cc1nn([C@H](C)[C@](O)(Cn2cncn2)c2ccc(F)cc2F)c2ccc([N+](=O)[O-])cc12 ZINC000028951843 563069685 /nfs/dbraw/zinc/06/96/85/563069685.db2.gz JXKGDIMNYDIEFS-ZUOKHONESA-N 0 0 428.399 3.272 1 5 IGBFRN COc1ccc2nc3oc(=O)ccc3c(Nc3ccc(NS(C)(=O)=O)cc3OC)c2c1 ZINC000040846186 563107408 /nfs/dbraw/zinc/10/74/08/563107408.db2.gz YQDKWHUFRHKFQP-UHFFFAOYSA-N 0 0 441.465 3.474 1 5 IGBFRN O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCc1ccc(-c3ccc(OC(F)(F)F)cc3)nn1)C2 ZINC000066251923 563160088 /nfs/dbraw/zinc/16/00/88/563160088.db2.gz MKDPAVZTRCBPMW-AWEZNQCLSA-N 0 0 437.334 3.125 1 5 IGBFRN COc1ccccc1N1CCN(CCn2cnc3c4ccc(C)cc4ncc3c2=O)CC1 ZINC000072108677 563163140 /nfs/dbraw/zinc/16/31/40/563163140.db2.gz YWUAYMAGUKRJCN-UHFFFAOYSA-N 0 0 429.524 3.084 1 5 IGBFRN COc1cc2c(c3c1c(=O)c1ccccc1n3C)[C@@H](OC(C)=O)[C@@H](OC(C)=O)C(C)(C)O2 ZINC000026480199 563032223 /nfs/dbraw/zinc/03/22/23/563032223.db2.gz NUKDCOSOCIMEOE-DHIUTWEWSA-N 0 0 439.464 3.407 1 5 IGBFRN C=C1N=C(Cn2ccnc2)C(C(=O)OC)[C@@H](c2cccc([N+](=O)[O-])c2)C1C(=O)OCC ZINC000027720852 563045872 /nfs/dbraw/zinc/04/58/72/563045872.db2.gz VJJCXFXWPUUWGF-KOXKPCSVSA-N 0 0 426.429 3.283 1 5 IGBFRN O=C([O-])CCC[C@H]1[C@H]2CCC[N@@H+]3CCC[C@@H](CN1C(=O)c1ccc(F)c([N+](=O)[O-])c1)[C@@H]23 ZINC000072180175 563166773 /nfs/dbraw/zinc/16/67/73/563166773.db2.gz TVOLDYLHCFBHEI-HPNQWNLUSA-N 0 0 433.480 3.304 1 5 IGBFRN Cc1c(C(=O)N2C[C@@H]3CCC[N@@H+]4CCC[C@H]([C@@H]2CCCC(=O)[O-])[C@H]34)cccc1[N+](=O)[O-] ZINC000072180273 563166855 /nfs/dbraw/zinc/16/68/55/563166855.db2.gz NKGWCLAJFVGETB-UPSSIMKTSA-N 0 0 429.517 3.473 1 5 IGBFRN O=C(CCN1CCOCC1)Nc1ccc2nc3c4[nH]c5ccccc5c4ccn3c(=O)c2c1 ZINC000096258317 563196561 /nfs/dbraw/zinc/19/65/61/563196561.db2.gz HAYSFYXYOUEPDQ-UHFFFAOYSA-N 0 0 441.491 3.143 1 5 IGBFRN COc1cc([N+](=O)[O-])ccc1C(=O)N[C@H]1N=C(c2ccccc2)c2ccccc2NC1=O ZINC000003948280 562939758 /nfs/dbraw/zinc/93/97/58/562939758.db2.gz OHRYEADYUNDADW-OAQYLSRUSA-N 0 0 430.420 3.149 1 5 IGBFRN Cc1ccc(Cn2c(CNS(=O)(=O)c3cccc([N+](=O)[O-])c3)nc3cccnc32)cc1 ZINC000008600235 562954976 /nfs/dbraw/zinc/95/49/76/562954976.db2.gz KKBWIQYQZJLUFR-UHFFFAOYSA-N 0 0 437.481 3.175 1 5 IGBFRN C[C@H]1CN(c2ccccc2[N+](=O)[O-])C[C@H](C)N1CCN1C(=O)CC2(CCCC2)CC1=O ZINC000013560165 562994155 /nfs/dbraw/zinc/99/41/55/562994155.db2.gz BFZPCLNPQUOCAP-ROUUACIJSA-N 0 0 428.533 3.203 1 5 IGBFRN Cc1ccc(-n2nnnc2SCC(=O)Nc2ccccc2[N+](=O)[O-])c(Br)c1 ZINC000033817040 563084688 /nfs/dbraw/zinc/08/46/88/563084688.db2.gz YRMVKPSVXTVSAU-UHFFFAOYSA-N 0 0 449.290 3.372 1 5 IGBFRN COc1cc2[nH]c3cc(N4CCN(c5ccccn5)CC4)c(N)cc3c(=O)c2c(OC)c1 ZINC000040950172 563113777 /nfs/dbraw/zinc/11/37/77/563113777.db2.gz KAIXRHFECQFKET-UHFFFAOYSA-N 0 0 431.496 3.002 1 5 IGBFRN Cn1nc(-c2ccc(OC(F)(F)F)cc2)cc1CO[C@@H]1COc2nc([N+](=O)[O-])cn2C1 ZINC000045245008 563126298 /nfs/dbraw/zinc/12/62/98/563126298.db2.gz XOSKCDSTRUTOKN-AWEZNQCLSA-N 0 0 439.350 3.068 1 5 IGBFRN NS(=O)(=O)c1cc([N+](=O)[O-])c(N(Cc2ccccc2)Cc2ccccc2)c([N+](=O)[O-])c1 ZINC000058591274 563145507 /nfs/dbraw/zinc/14/55/07/563145507.db2.gz JEKCIRWJJLKFLM-UHFFFAOYSA-N 0 0 442.453 3.357 1 5 IGBFRN Cc1nnn(-c2ccccc2C)c1C(=O)N1CCN(c2ccc([N+](=O)[O-])cc2Cl)CC1 ZINC000084670543 563175233 /nfs/dbraw/zinc/17/52/33/563175233.db2.gz GZESGQLIMQMJPB-UHFFFAOYSA-N 0 0 440.891 3.408 1 5 IGBFRN CCOC(=O)[C@]1(C(=O)Nc2ccccc2[N+](=O)[O-])C[C@@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000095596544 563191522 /nfs/dbraw/zinc/19/15/22/563191522.db2.gz ALYBUDFOVXUZEB-JLCFBVMHSA-N 0 0 444.440 3.296 1 5 IGBFRN CCOC(=O)C1=CN[C@@H](C(=O)OCC)[C@H]1c1cccn1-c1ccc(Cl)cc1[N+](=O)[O-] ZINC000001650880 562923851 /nfs/dbraw/zinc/92/38/51/562923851.db2.gz CRRGETQFRZIOJY-QZTJIDSGSA-N 0 0 433.848 3.104 1 5 IGBFRN O=C(Nc1nc2c([N+](=O)[O-])cccc2n2c(=O)n(-c3ccccc3)nc12)c1ccccc1 ZINC000034800803 563087363 /nfs/dbraw/zinc/08/73/63/563087363.db2.gz LKQCFBQISOCGIY-UHFFFAOYSA-N 0 0 426.392 3.194 1 5 IGBFRN Cc1cc(C)c(C(=O)OC[C@]2(CO)C/C(=C/c3ccc([N+](=O)[O-])cc3)C(=O)O2)c(C)c1 ZINC000042878341 563115809 /nfs/dbraw/zinc/11/58/09/563115809.db2.gz HWQUXBQNFOYEOC-IWRBETTQSA-N 0 0 425.437 3.438 1 5 IGBFRN COc1cc2c(c3c1c(=O)c1cc4ccccc4cc1n3C)C[C@H]([C@@](C)(O)COC(C)=O)O2 ZINC000045495008 563134349 /nfs/dbraw/zinc/13/43/49/563134349.db2.gz STIQDYIDNKKRHH-GJZUVCINSA-N 0 0 447.487 3.471 1 5 IGBFRN C[C@@H]1C(=O)N(c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])[C@H]2CCN(C(=O)OCc3ccccc3)[C@H]12 ZINC000013443225 562986616 /nfs/dbraw/zinc/98/66/16/562986616.db2.gz UHWIRYWZSDMBED-SOVGHPHASA-N 0 0 440.412 3.265 1 5 IGBFRN NS(=O)(=O)c1cc(Cl)c(Nc2nc3ccncc3c3c2cc[nH]c3=O)c(Cl)c1 ZINC000043203439 563119550 /nfs/dbraw/zinc/11/95/50/563119550.db2.gz WJKYXXHHDXZQCI-UHFFFAOYSA-N 0 0 436.280 3.169 1 5 IGBFRN CC(C)(C)OC(=O)Cn1cnc2cc(NC(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)ccc21 ZINC000045231356 563126248 /nfs/dbraw/zinc/12/62/48/563126248.db2.gz UZTJJGMXYDJDKU-UHFFFAOYSA-N 0 0 441.400 3.447 1 5 IGBFRN O=C(Cn1cc(COc2ccc(Br)cc2[N+](=O)[O-])nn1)c1ccc(O)cc1 ZINC000061931049 563150787 /nfs/dbraw/zinc/15/07/87/563150787.db2.gz SLMHJDKNQQQCAH-UHFFFAOYSA-N 0 0 433.218 3.116 3 5 IGBFRN CNC(=C[N+](=O)[O-])NN=C[C@H]1CC[C@]2(O)[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000013757554 563004605 /nfs/dbraw/zinc/00/46/05/563004605.db2.gz MNAILDGHJMTRET-XGEGMYPXSA-N 0 0 434.581 3.002 1 5 IGBFRN CCCCCO[C@@H](CNC(=O)CCCCC)CO[P@@](=O)([O-])OCC[N+](C)(C)C ZINC000026729500 563035929 /nfs/dbraw/zinc/03/59/29/563035929.db2.gz JFDOZTBUZKLJNG-SFHVURJKSA-O 0 0 425.527 3.098 1 5 IGBFRN CCOC(=O)c1cc(-c2ccc(OC)cc2)nn1C[C@H](O)COc1ccc([N+](=O)[O-])cc1 ZINC000040753472 563106243 /nfs/dbraw/zinc/10/62/43/563106243.db2.gz JFTHTAIVAOVCPE-KRWDZBQOSA-N 0 0 441.440 3.084 1 5 IGBFRN Cc1noc(C)c1COC[C@@H](CO[P@@](=O)([O-])OCC[N+](C)(C)C)Oc1ccccc1 ZINC000040878714 563109705 /nfs/dbraw/zinc/10/97/05/563109705.db2.gz WDYVKOCNHDQPDO-IBGZPJMESA-O 0 0 443.457 3.095 1 5 IGBFRN O=C1CC2(CCCC2)CC(=O)N1CCN1CCN(c2cc([N+](=O)[O-])ccc2Cl)CC1 ZINC000013560136 562994078 /nfs/dbraw/zinc/99/40/78/562994078.db2.gz XUSSJIRIJFBRBH-UHFFFAOYSA-N 0 0 434.924 3.080 1 5 IGBFRN Cc1cc2cc3nc(cc4cc(C)c(cc5nc(cc1[nH]2)C(=O)[C@@]5(C)O)[nH]4)C(=O)[C@@]3(C)O ZINC000014767900 563015131 /nfs/dbraw/zinc/01/51/31/563015131.db2.gz KDTTYUOOJRPMSG-ZEQRLZLVSA-N 0 0 430.464 3.112 1 5 IGBFRN COC(=O)C1=C(C)NC(CF)=C(C(=O)OC)[C@@H]1c1cccc2c(=O)c3ccccc3oc21 ZINC000031862379 563083585 /nfs/dbraw/zinc/08/35/85/563083585.db2.gz ZKKUXDWRQPUELU-LJQANCHMSA-N 0 0 437.423 3.477 1 5 IGBFRN CCOC(=O)C1=NO[C@@H](c2ccc(N3CCN(Cc4ccc([N+](=O)[O-])cc4)CC3)cc2)C1 ZINC000040407685 563101396 /nfs/dbraw/zinc/10/13/96/563101396.db2.gz NFUFTMONVPFNTO-JOCHJYFZSA-N 0 0 438.484 3.298 1 5 IGBFRN C[C@@]12O[C@@H](C[C@]1(O)CO)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)CNC4=O ZINC000063308184 563152269 /nfs/dbraw/zinc/15/22/69/563152269.db2.gz UIARLYUEJFELEN-IMDCKVJKSA-N 0 0 439.471 3.474 1 5 IGBFRN COc1ccc(-c2oc3c(OC)c(OC)c(OC)c(O)c3c(=O)c2OC)cc1[N+](=O)[O-] ZINC000066101629 563158419 /nfs/dbraw/zinc/15/84/19/563158419.db2.gz MVNFEQKKJCGVJE-UHFFFAOYSA-N 0 0 433.369 3.117 1 5 IGBFRN CCOC(=O)[C@@]1(C(=O)Nc2ccccc2[N+](=O)[O-])C[C@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000095596547 563191523 /nfs/dbraw/zinc/19/15/23/563191523.db2.gz ALYBUDFOVXUZEB-FPTDNZKUSA-N 0 0 444.440 3.296 1 5 IGBFRN CCOC(=O)[C@@H](Cc1c[nH]c2cc([N+](=O)[O-])ccc12)NC(=O)C(=O)c1c[nH]c2ccccc12 ZINC000027557530 563043902 /nfs/dbraw/zinc/04/39/02/563043902.db2.gz JVLSYKOUOGCHPF-HXUWFJFHSA-N 0 0 448.435 3.031 1 5 IGBFRN CC1(C)N=C(NC(=O)c2ccc([N+](=O)[O-])cc2)NC(=N)N1OCc1ccc2ccccc2c1 ZINC000045320597 563130180 /nfs/dbraw/zinc/13/01/80/563130180.db2.gz SFEACNQLFQBQHZ-UHFFFAOYSA-N 0 0 446.467 3.332 1 5 IGBFRN CC(=O)N1CCN(C(=O)/C=C/c2ccc(Sc3ccccc3C=O)c([N+](=O)[O-])c2)CC1 ZINC000013814864 563009248 /nfs/dbraw/zinc/00/92/48/563009248.db2.gz JOGGIPBFAFXTJX-VQHVLOKHSA-N 0 0 439.493 3.262 1 5 IGBFRN O=C1c2c3c4cc(O)ccc4[nH]c3c3cc4ccccc4cc3c2C(=O)N1C(CO)CO ZINC000028523823 563056356 /nfs/dbraw/zinc/05/63/56/563056356.db2.gz QGWMGHDTNQQMKH-UHFFFAOYSA-N 0 0 426.428 3.282 1 5 IGBFRN O=C(Nc1nc2ccccc2n2c(=O)n(-c3ccc([N+](=O)[O-])cc3)nc12)c1ccccc1 ZINC000034800802 563087364 /nfs/dbraw/zinc/08/73/64/563087364.db2.gz DCUXOYAEGKLSEN-UHFFFAOYSA-N 0 0 426.392 3.194 1 5 IGBFRN O=C([O-])c1cn(C2CC2)c2cc(N3CCC([NH+]4CCCCC4)CC3)c([N+](=O)[O-])cc2c1=O ZINC000040393935 563100275 /nfs/dbraw/zinc/10/02/75/563100275.db2.gz QXZKFGHEAOOAIX-UHFFFAOYSA-N 0 0 440.500 3.398 1 5 IGBFRN O=C(c1ccc2c3nc4ccccc4n3c(=S)[nH]c2c1)N1CCN(c2ncccn2)CC1 ZINC000006498179 132277513 /nfs/dbraw/zinc/27/75/13/132277513.db2.gz AXOHTWFLRFHYPE-UHFFFAOYSA-N 0 0 441.520 3.451 3 5 aggregator IGBFRN CCOC(=O)C1=CN[C@H](C(=O)OCC)[C@@H]1c1cccn1-c1ccc(Cl)cc1[N+](=O)[O-] ZINC000001650883 562923857 /nfs/dbraw/zinc/92/38/57/562923857.db2.gz CRRGETQFRZIOJY-ROUUACIJSA-N 0 0 433.848 3.104 1 5 IGBFRN O=[N+]([O-])c1ccc(CNc2nc3c(ncn3CCO)c(NCC3CCCCC3)n2)cc1 ZINC000013863612 563013386 /nfs/dbraw/zinc/01/33/86/563013386.db2.gz OVBFGPHXVZABAZ-UHFFFAOYSA-N 0 0 425.493 3.331 1 5 IGBFRN CCCCc1ccc(C(=O)N2C[C@@H]3C[C@H]2[C@@H]2C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)N23)cc1 ZINC000028460009 563054998 /nfs/dbraw/zinc/05/49/98/563054998.db2.gz YUEQSCZGJIMBFG-PCCBWWKXSA-N 0 0 448.479 3.372 1 5 IGBFRN O=C(CN1CCCC1)Nc1cc2[nH]c(CN3CCCC3)nc2c2c(=O)c3ccccc3oc12 ZINC000029056721 563073521 /nfs/dbraw/zinc/07/35/21/563073521.db2.gz RWPYTMAGCRVGRS-UHFFFAOYSA-N 0 0 445.523 3.453 1 5 IGBFRN CCOC(=O)CCN1CCN(CCO[C@@H](c2ccccc2)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000029324800 563078019 /nfs/dbraw/zinc/07/80/19/563078019.db2.gz NRSNWBAFTXUKAZ-DEOSSOPVSA-N 0 0 441.528 3.272 1 5 IGBFRN CC(=O)NCCn1nc2c3c1ccc(NCCN1CCOC1=O)c3sc1ccccc21 ZINC000029335500 563078288 /nfs/dbraw/zinc/07/82/88/563078288.db2.gz OGPXOMSMGRGFBV-UHFFFAOYSA-N 0 0 437.525 3.404 1 5 IGBFRN COC(=O)c1cccc2nc3c(cccc3[C@@H](C(=O)OC)[C@@H](O)CCCC(C)(C)O)nc21 ZINC000040401898 563100902 /nfs/dbraw/zinc/10/09/02/563100902.db2.gz WLMRJQPFNIUWBX-RBUKOAKNSA-N 0 0 440.496 3.128 1 5 IGBFRN COc1cc(OC)c2c(c1)n(C)c1cc(N3CCN(c4ccccn4)CC3)ccc1c2=O ZINC000040428884 563103169 /nfs/dbraw/zinc/10/31/69/563103169.db2.gz VWRQZPWKDHJGPJ-UHFFFAOYSA-N 0 0 430.508 3.431 1 5 IGBFRN COc1ccc2c(c1)[nH]c1c2c2c(c3c4cccc5c4n(c13)C[C@H](CO)C5)C(=O)NC2=O ZINC000014945609 563015390 /nfs/dbraw/zinc/01/53/90/563015390.db2.gz RQYXMLGQWRVIDF-LLVKDONJSA-N 0 0 425.444 3.486 1 5 IGBFRN CCOC(=O)C1=C(Cn2ccnc2)NC(C)=C(C(=O)OC)[C@@H]1c1ccccc1[N+](=O)[O-] ZINC000027724648 563046009 /nfs/dbraw/zinc/04/60/09/563046009.db2.gz HFMWTQFJLZZYPQ-LDSGZGKSSA-N 0 0 426.429 3.283 1 5 IGBFRN C[N+](C)(C)CCO[P@@](=O)([O-])OCCCCCC(=O)NC12CC3CC(CC(C3)C1)C2 ZINC000028651114 563061168 /nfs/dbraw/zinc/06/11/68/563061168.db2.gz CLCMHRKZAQDVBS-UHFFFAOYSA-O 0 0 431.534 3.472 1 5 IGBFRN CC(C)NC(=O)N1CCN(c2ccc([C@@H]3CC(c4ccc([N+](=O)[O-])o4)=NO3)cc2)CC1 ZINC000028961950 563070780 /nfs/dbraw/zinc/07/07/80/563070780.db2.gz GHNXDEFTOVIAEX-IBGZPJMESA-N 0 0 427.461 3.294 1 5 IGBFRN Cc1cc(C)c(C(=O)OC[C@@]2(CO)C/C(=C/c3ccc([N+](=O)[O-])cc3)C(=O)O2)c(C)c1 ZINC000042878345 563115934 /nfs/dbraw/zinc/11/59/34/563115934.db2.gz HWQUXBQNFOYEOC-ASDHTPKVSA-N 0 0 425.437 3.438 1 5 IGBFRN O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCc1cc(-c3ccc(OC(F)(F)F)cc3)no1)C2 ZINC000045245368 563126473 /nfs/dbraw/zinc/12/64/73/563126473.db2.gz ZMTWVDWHMHMTPR-ZDUSSCGKSA-N 0 0 426.307 3.323 1 5 IGBFRN Cn1cc(-c2cnc3ccc4ccc(CC(=O)NCc5ccccn5)cc4c(=O)c3c2)cn1 ZINC000095582860 563188044 /nfs/dbraw/zinc/18/80/44/563188044.db2.gz FSWZFTVJPPJUJY-UHFFFAOYSA-N 0 0 435.487 3.403 1 5 IGBFRN CCOC(=O)[C@]1(C(=O)Nc2ccccc2[N+](=O)[O-])C[C@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000095596546 563191538 /nfs/dbraw/zinc/19/15/38/563191538.db2.gz ALYBUDFOVXUZEB-RCDICMHDSA-N 0 0 444.440 3.296 1 5 IGBFRN CCOC(=O)C1=C(Cn2ccnc2)NC(C)=C(C(=O)OC)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000000597052 562918524 /nfs/dbraw/zinc/91/85/24/562918524.db2.gz KOBISGPSVZRIHX-LDSGZGKSSA-N 0 0 426.429 3.283 1 5 IGBFRN O=[N+]([O-])c1cc[n+]([O-])c(NCCCCCCCCCCNc2cc([N+](=O)[O-])cc[n+]2[O-])c1 ZINC000013740385 563003074 /nfs/dbraw/zinc/00/30/74/563003074.db2.gz WYPGEDLBGWRXQD-UHFFFAOYSA-N 0 0 448.480 3.415 1 5 IGBFRN NC(=O)C[C@H](NC(=O)Cc1ccc(Cl)cc1)c1ccc(NCC2CC2)c([N+](=O)[O-])c1 ZINC000013878851 563013604 /nfs/dbraw/zinc/01/36/04/563013604.db2.gz OPIXPPOTBPMVHR-SFHVURJKSA-N 0 0 430.892 3.346 3 5 IGBFRN Cc1c2c(cc3c1ccnc3C(=O)NCCCN1CCOCC1)c1cc(O)ccc1n2C ZINC000026492733 563032531 /nfs/dbraw/zinc/03/25/31/563032531.db2.gz AQMYEFQXRIHTAU-UHFFFAOYSA-N 0 0 432.524 3.346 1 5 IGBFRN CCOC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)C(=O)c1c[nH]c2ccc([N+](=O)[O-])cc12 ZINC000027558109 563043890 /nfs/dbraw/zinc/04/38/90/563043890.db2.gz KTIMFDLPODESNR-FQEVSTJZSA-N 0 0 448.435 3.031 1 5 IGBFRN C=C1N=C(Cn2ccnc2)C(C(=O)OC)[C@H](c2cccc([N+](=O)[O-])c2)C1C(=O)OCC ZINC000027720845 563045882 /nfs/dbraw/zinc/04/58/82/563045882.db2.gz VJJCXFXWPUUWGF-DTBMRADHSA-N 0 0 426.429 3.283 1 5 IGBFRN O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCc1cccc(-c3cccc(OCCCO)c3)c1)C2 ZINC000045260851 563127752 /nfs/dbraw/zinc/12/77/52/563127752.db2.gz DUDCXVMJAJNEDT-FQEVSTJZSA-N 0 0 425.441 3.197 1 5 IGBFRN O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCc1cnc(-c3ccc(OC(F)(F)F)cc3)nc1)C2 ZINC000066258845 563160355 /nfs/dbraw/zinc/16/03/55/563160355.db2.gz IUMNPJVBCCBQON-AWEZNQCLSA-N 0 0 437.334 3.125 1 5 IGBFRN CC(=O)N1CCN(c2cnc3cccc(NC(=O)Nc4cccc([N+](=O)[O-])c4)c3c2)CC1 ZINC000071287392 563161542 /nfs/dbraw/zinc/16/15/42/563161542.db2.gz HFFKSUPVECHKLW-UHFFFAOYSA-N 0 0 434.456 3.456 1 5 IGBFRN CCn1cc(-c2nnc3sc(-c4cccc([N+](=O)[O-])c4)nn32)c(=O)c2ccc(C)nc21 ZINC000072180935 563167037 /nfs/dbraw/zinc/16/70/37/563167037.db2.gz IWBSQBHXCWOCIS-UHFFFAOYSA-N 0 0 433.453 3.466 1 5 IGBFRN COc1ccc(Nc2ccc([N+](=O)[O-])cc2C(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1 ZINC000028365238 563053607 /nfs/dbraw/zinc/05/36/07/563053607.db2.gz NBVXVHCXPKXTFY-UHFFFAOYSA-N 0 0 442.453 3.247 1 5 IGBFRN COc1ccc2c(c1-c1cc(NS(=O)(=O)c3cccc([N+](=O)[O-])c3)ccc1N)OCO2 ZINC000035000915 563088677 /nfs/dbraw/zinc/08/86/77/563088677.db2.gz AVVYRTOLEBREDE-UHFFFAOYSA-N 0 0 443.437 3.382 1 5 IGBFRN COC(=O)c1cccc2nc3c(cccc3[C@H](C(=O)OC)[C@H](O)CCCC(C)(C)O)nc21 ZINC000040401907 563100935 /nfs/dbraw/zinc/10/09/35/563100935.db2.gz WLMRJQPFNIUWBX-MOPGFXCFSA-N 0 0 440.496 3.128 1 5 IGBFRN COc1ccc([C@@H]2CC(c3cc(OC)c(OC)c(OC)c3)=NC(=S)N2)cc1[N+](=O)[O-] ZINC000040848522 563107775 /nfs/dbraw/zinc/10/77/75/563107775.db2.gz RGHBIQFUBDLEAR-ZDUSSCGKSA-N 0 0 431.470 3.189 1 5 IGBFRN COc1cc2c(c3c1c(=O)c1cc4ccccc4cc1n3C)C[C@H]([C@](C)(O)COC(C)=O)O2 ZINC000045495010 563134344 /nfs/dbraw/zinc/13/43/44/563134344.db2.gz STIQDYIDNKKRHH-ATIYNZHBSA-N 0 0 447.487 3.471 1 5 IGBFRN CC(=O)N1N=C(c2ccc(I)cc2)O[C@@H]1c1ccc([N+](=O)[O-])o1 ZINC000096913462 563197812 /nfs/dbraw/zinc/19/78/12/563197812.db2.gz LZKNODJQNWYWNY-CQSZACIVSA-N 0 0 427.154 3.032 1 5 IGBFRN Nc1ccc(C(=O)NC(=Cc2cccc([N+](=O)[O-])c2)c2nc3c([nH]2)[nH]c(=S)[nH]c3=O)cc1 ZINC000017190705 563021533 /nfs/dbraw/zinc/02/15/33/563021533.db2.gz KGOUFUXEYDIKOB-ZROIWOOFSA-N 0 0 449.452 3.140 1 5 IGBFRN CS(=O)(=O)Nc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc([N+](=O)[O-])cn2)cc1 ZINC000029412417 563079900 /nfs/dbraw/zinc/07/99/00/563079900.db2.gz ASKZUPKOUMSXKQ-UHFFFAOYSA-N 0 0 427.364 3.233 1 5 IGBFRN COC(=O)C1=C(C)NC(CF)=C(C(=O)OC)[C@H]1c1cccc2c(=O)c3ccccc3oc21 ZINC000031862381 563083608 /nfs/dbraw/zinc/08/36/08/563083608.db2.gz ZKKUXDWRQPUELU-IBGZPJMESA-N 0 0 437.423 3.477 1 5 IGBFRN O=C(Nn1c(=O)c2n[nH]c(-c3ccco3)c2nc1-c1cccc([N+](=O)[O-])c1)c1ccccc1 ZINC000049033436 563135946 /nfs/dbraw/zinc/13/59/46/563135946.db2.gz IXZLNKOTEGXSGZ-UHFFFAOYSA-N 0 0 442.391 3.339 1 5 IGBFRN COC(=O)C1=C(C)NC(=O)N[C@H]1c1cn(-c2ccccc2)nc1-c1ccc([N+](=O)[O-])cc1 ZINC000064548583 563155414 /nfs/dbraw/zinc/15/54/14/563155414.db2.gz WBULQFDOQQYADC-FQEVSTJZSA-N 0 0 433.424 3.248 1 5 IGBFRN CCN(CC)S(=O)(=O)Nc1ccc2ccc3ncc(-c4cnn(C)c4)cc3c(=O)c2c1 ZINC000072112404 563163441 /nfs/dbraw/zinc/16/34/41/563163441.db2.gz AEOVORPOZVUOMW-UHFFFAOYSA-N 0 0 437.525 3.147 1 5 IGBFRN C[C@@H]1CN(c2ccccc2[N+](=O)[O-])C[C@@H](C)N1CCN1C(=O)CC2(CCCC2)CC1=O ZINC000013560162 562994178 /nfs/dbraw/zinc/99/41/78/562994178.db2.gz BFZPCLNPQUOCAP-QZTJIDSGSA-N 0 0 428.533 3.203 1 5 IGBFRN NC(=O)C[C@@H](NC(=O)Cc1ccc(Cl)cc1)c1ccc(NCC2CC2)c([N+](=O)[O-])c1 ZINC000013878850 563013629 /nfs/dbraw/zinc/01/36/29/563013629.db2.gz OPIXPPOTBPMVHR-GOSISDBHSA-N 0 0 430.892 3.346 3 5 IGBFRN COc1cc([N+](=O)[O-])ccc1C(=O)N[C@@H]1N=C(c2ccccc2)c2ccccc2NC1=O ZINC000013975953 563014110 /nfs/dbraw/zinc/01/41/10/563014110.db2.gz OHRYEADYUNDADW-NRFANRHFSA-N 0 0 430.420 3.149 1 5 IGBFRN CCOC(=O)Cn1nc(-c2ccccc2)c2c(C)n(-c3cccc([N+](=O)[O-])c3)nc2c1=O ZINC000049113897 563138691 /nfs/dbraw/zinc/13/86/91/563138691.db2.gz PCCYHMMLGPLHIW-UHFFFAOYSA-N 0 0 433.424 3.029 1 5 IGBFRN Cc1nc(C(=O)NC2CCOCC2)sc1[C@]1(C)CC(c2cccc([N+](=O)[O-])c2)=NO1 ZINC000013478233 562989138 /nfs/dbraw/zinc/98/91/38/562989138.db2.gz BDZJLYKIGPCLHP-FQEVSTJZSA-N 0 0 430.486 3.308 3 5 IGBFRN COc1cc2c3cnc4cc5c(cc4c3n(CCn3ccnc3)c(=O)c2cc1OC)OCO5 ZINC000029045005 563072489 /nfs/dbraw/zinc/07/24/89/563072489.db2.gz APDXFXXOVBLTHB-UHFFFAOYSA-N 0 0 444.447 3.346 1 5 IGBFRN CCOC(=O)c1cc(-c2ccc(OC)cc2)nn1C[C@@H](O)COc1ccccc1[N+](=O)[O-] ZINC000040762974 563106315 /nfs/dbraw/zinc/10/63/15/563106315.db2.gz GYQHSZGKNBWBPL-MRXNPFEDSA-N 0 0 441.440 3.084 1 5 IGBFRN NS(=O)(=O)C1=NN2C(=NC(c3ccccc3)=C[C@@H]2c2cc([N+](=O)[O-])ccc2Cl)S1 ZINC000072183990 563167774 /nfs/dbraw/zinc/16/77/74/563167774.db2.gz ALVGJJYBYLXVGK-OAHLLOKOSA-N 0 0 449.901 3.308 1 5 IGBFRN COC(=O)/C(=C/c1ccc([N+](=O)[O-])cc1)CN1C(=O)C(=O)c2cc(Br)ccc21 ZINC000096930100 563198756 /nfs/dbraw/zinc/19/87/56/563198756.db2.gz MEXACIOJDYSEQS-XYOKQWHBSA-N 0 0 445.225 3.143 1 5 IGBFRN COC(=O)C1=C[C@@]23CCC[N+]4([O-])CC[C@@]5(c6cccc(OC)c6N(C(=O)OC)[C@]15CC2)[C@H]34 ZINC000238776193 717163197 /nfs/dbraw/zinc/16/31/97/717163197.db2.gz VDVBPVYORLWNBI-OQNSBIHKSA-N 0 0 440.496 3.032 1 5 IGBFRN COc1ccc(NS(=O)(=O)c2ccc(-n3nnc4ccccc43)c([N+](=O)[O-])c2)cc1 ZINC000008670512 562960696 /nfs/dbraw/zinc/96/06/96/562960696.db2.gz KYFGUOHLJMZVNX-UHFFFAOYSA-N 0 0 425.426 3.138 3 5 aggregator IGBFRN CC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1[C@@H]1C(=O)N(c3ccc([N+](=O)[O-])c4ccccc43)C(=O)N12 ZINC000028462653 563055216 /nfs/dbraw/zinc/05/52/16/563055216.db2.gz YBKVFRWWSSDFHO-UYHISHBKSA-N 0 0 438.440 3.277 1 5 IGBFRN O=C1c2c3c4ccc(O)cc4[nH]c3c3cc4ccccc4cc3c2C(=O)N1C(CO)CO ZINC000028520258 563055838 /nfs/dbraw/zinc/05/58/38/563055838.db2.gz LSDYKNRZHIQVIM-UHFFFAOYSA-N 0 0 426.428 3.282 1 5 IGBFRN COC(=O)c1cccc2nc3c(cccc3[C@H](C(=O)OC)[C@@H](O)CCCC(C)(C)O)nc21 ZINC000040401904 563100893 /nfs/dbraw/zinc/10/08/93/563100893.db2.gz WLMRJQPFNIUWBX-OALUTQOASA-N 0 0 440.496 3.128 1 5 IGBFRN CCOC(=O)C1=NO[C@H](c2ccc(N3CCN(Cc4ccc([N+](=O)[O-])cc4)CC3)cc2)C1 ZINC000040407681 563101460 /nfs/dbraw/zinc/10/14/60/563101460.db2.gz NFUFTMONVPFNTO-QFIPXVFZSA-N 0 0 438.484 3.298 1 5 IGBFRN COc1cc([N+](=O)[O-])ccc1C(=O)N(C)[C@@H]1N=C(c2ccccc2)c2ccccc2NC1=O ZINC000040556770 563104613 /nfs/dbraw/zinc/10/46/13/563104613.db2.gz LYHZWVCVVYMSOB-QFIPXVFZSA-N 0 0 444.447 3.491 1 5 IGBFRN O=C([C@H]1CCCCN1c1ccc([N+](=O)[O-])c2ccccc21)N1CCN(c2ncccn2)CC1 ZINC000045229832 563126016 /nfs/dbraw/zinc/12/60/16/563126016.db2.gz RPTWFQIPPPIVQG-JOCHJYFZSA-N 0 0 446.511 3.246 1 5 IGBFRN COc1c(O)cc2oc3cc(O)c(CC=C(C)C)c(O)c3c(=O)c2c1C[C@@H](O)C(C)(C)O ZINC000014727636 291357219 /nfs/dbraw/zinc/35/72/19/291357219.db2.gz GRTNCNHXAJFUAQ-GOSISDBHSA-N 0 0 444.480 3.255 1 5 biogenic,in-vitro IGBFRN NC(=[NH2+])c1ccc2[nH]c(-c3cc(CC(=O)[O-])cc(-c4cccc([N+](=O)[O-])c4)c3O)nc2c1 ZINC000014953787 563015730 /nfs/dbraw/zinc/01/57/30/563015730.db2.gz RQCZRRWVWILIAI-UHFFFAOYSA-N 0 0 431.408 3.422 1 5 IGBFRN CCOc1cc(C)nc(NC(=S)NC(=O)c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)n1 ZINC000028563380 563057749 /nfs/dbraw/zinc/05/77/49/563057749.db2.gz DOPPCIJSZDLDRV-UHFFFAOYSA-N 0 0 427.442 3.479 1 5 IGBFRN CCN(CC)CC(=O)N[C@@H]1Cc2c(cc(OC)c3c(=O)c4ccccc4oc23)OC1(C)C ZINC000028705865 563062009 /nfs/dbraw/zinc/06/20/09/563062009.db2.gz KSEKLLZKYDCRDM-HXUWFJFHSA-N 0 0 438.524 3.495 1 5 IGBFRN COC(=O)c1cccc2nc3c(cccc3[C@@H](C(=O)OC)[C@H](O)CCCC(C)(C)O)nc21 ZINC000040401901 563100906 /nfs/dbraw/zinc/10/09/06/563100906.db2.gz WLMRJQPFNIUWBX-RTBURBONSA-N 0 0 440.496 3.128 1 5 IGBFRN O=C1CC2(CCCC2)Oc2cc(OC[C@@H](O)CNc3ccc([N+](=O)[O-])cc3O)ccc21 ZINC000095589768 563189678 /nfs/dbraw/zinc/18/96/78/563189678.db2.gz HPZFKSYYBYDUCE-HNNXBMFYSA-N 0 0 428.441 3.430 1 5 IGBFRN CCOC(=O)[C@@]1(C(=O)Nc2cccc([N+](=O)[O-])c2)C[C@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000095594741 563191120 /nfs/dbraw/zinc/19/11/20/563191120.db2.gz QELGEQVUIARCQV-AOMKIAJQSA-N 0 0 444.440 3.296 1 5 IGBFRN COc1cc2c(c3c1c(=O)c1ccccc1n3C)[C@H](OC(C)=O)[C@H](OC(C)=O)C(C)(C)O2 ZINC000003813886 562938440 /nfs/dbraw/zinc/93/84/40/562938440.db2.gz NUKDCOSOCIMEOE-GOTSBHOMSA-N 0 0 439.464 3.407 1 5 IGBFRN CCn1cc2c(n1)nc(NC(=O)Nc1ccc([N+](=O)[O-])cc1)n1nc(-c3ccco3)nc21 ZINC000013472337 562987903 /nfs/dbraw/zinc/98/79/03/562987903.db2.gz ITAQPDVKHQKIHR-UHFFFAOYSA-N 0 0 433.388 3.306 1 5 IGBFRN CC(=O)N1CCN(C(=O)/C=C/c2ccc(Sc3ccccc3N)c([N+](=O)[O-])c2)CC1 ZINC000013814855 563009202 /nfs/dbraw/zinc/00/92/02/563009202.db2.gz KEQWSKKEOZLWRV-VQHVLOKHSA-N 0 0 426.498 3.032 1 5 IGBFRN CCOC(=O)c1cc2c(=O)n3cccc(C)c3nc2n(CC(C)C)/c1=N/C(=O)c1ccco1 ZINC000059947182 563146900 /nfs/dbraw/zinc/14/69/00/563146900.db2.gz TWPNACVHBBQPOU-YYADALCUSA-N 0 0 448.479 3.124 1 5 IGBFRN COC(=O)C1=C(C)NC(=O)N[C@@H]1c1cn(-c2ccccc2)nc1-c1ccc([N+](=O)[O-])cc1 ZINC000064548584 563155418 /nfs/dbraw/zinc/15/54/18/563155418.db2.gz WBULQFDOQQYADC-HXUWFJFHSA-N 0 0 433.424 3.248 1 5 IGBFRN COc1c(O)cc2oc3cc4c(c(O)c3c(=O)c2c1CC=C(C)C)[C@@H](O)[C@@H](C(C)(C)O)O4 ZINC000014586284 291357431 /nfs/dbraw/zinc/35/74/31/291357431.db2.gz INYICHQLUHYLEX-GGAORHGYSA-N 0 0 442.464 3.440 1 5 biogenic,in-vitro IGBFRN O=C(Cn1c2ccc(Br)cc2c2nc3ccccc3nc21)N1CCOCC1 ZINC000001860800 562925081 /nfs/dbraw/zinc/92/50/81/562925081.db2.gz FQVUGYLZHUQASQ-UHFFFAOYSA-N 0 0 425.286 3.359 1 5 IGBFRN NC(=O)C[C@H](NC(=O)c1ccccc1)c1ccc(NCCOc2ccccc2)c([N+](=O)[O-])c1 ZINC000013878899 563013671 /nfs/dbraw/zinc/01/36/71/563013671.db2.gz GVLYNMHCHQEDPQ-NRFANRHFSA-N 0 0 448.479 3.432 3 5 IGBFRN COc1cc(-c2nnc([S@@](=O)Cc3cccc([N+](=O)[O-])c3)s2)cc(OC)c1OC ZINC000029123328 563073829 /nfs/dbraw/zinc/07/38/29/563073829.db2.gz YMXOXRQUIWRREW-GDLZYMKVSA-N 0 0 435.483 3.447 1 5 IGBFRN Cc1cc2cc3nc(cc4cc(C)c(cc5nc(cc1[nH]2)C(=O)[C@]5(C)O)[nH]4)C(=O)[C@]3(C)O ZINC000040394902 563100636 /nfs/dbraw/zinc/10/06/36/563100636.db2.gz KDTTYUOOJRPMSG-DNQXCXABSA-N 0 0 430.464 3.112 1 5 IGBFRN Cn1c(CO[C@@H]2COc3nc([N+](=O)[O-])cn3C2)cnc1-c1ccc(OC(F)(F)F)cc1 ZINC000045320975 563130201 /nfs/dbraw/zinc/13/02/01/563130201.db2.gz VLEPVDWVAFXHMU-AWEZNQCLSA-N 0 0 439.350 3.068 1 5 IGBFRN CCOC(=N)c1ccc(N2CCN(c3nnc(-c4ccc([N+](=O)[O-])o4)s3)CC2)cc1 ZINC000071296142 563161672 /nfs/dbraw/zinc/16/16/72/563161672.db2.gz NVEXNKMNWILMFP-UHFFFAOYSA-N 0 0 428.474 3.395 1 5 IGBFRN O=C(Nc1ccc(-c2ccnc(C(F)(F)F)c2)cc1)N[C@@H]1COc2nc([N+](=O)[O-])cn2C1 ZINC000082158912 563173999 /nfs/dbraw/zinc/17/39/99/563173999.db2.gz VNJSRGNBIAKQOG-AWEZNQCLSA-N 0 0 448.361 3.455 1 5 IGBFRN O=c1nc(N2CCN(c3nccs3)CC2)sc2c1cc(C(F)(F)F)cc2[N+](=O)[O-] ZINC000095572794 563184817 /nfs/dbraw/zinc/18/48/17/563184817.db2.gz FICQUNZDIPRLKM-UHFFFAOYSA-N 0 0 443.432 3.367 1 5 IGBFRN O=C1CC2(CCCC2)Oc2cc(OC[C@H](O)CNc3ccc([N+](=O)[O-])cc3O)ccc21 ZINC000095589769 563189686 /nfs/dbraw/zinc/18/96/86/563189686.db2.gz HPZFKSYYBYDUCE-OAHLLOKOSA-N 0 0 428.441 3.430 1 5 IGBFRN CC(C)OC(=O)CC[C@H](NSc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)OC(C)C ZINC000095593281 563190687 /nfs/dbraw/zinc/19/06/87/563190687.db2.gz SFCQFPUCLSDXLI-ZDUSSCGKSA-N 0 0 429.451 3.152 1 5 IGBFRN CCOC(=O)[C@]1(C(=O)Nc2cccc([N+](=O)[O-])c2)C[C@@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000095594738 563191108 /nfs/dbraw/zinc/19/11/08/563191108.db2.gz QELGEQVUIARCQV-OPAMFIHVSA-N 0 0 444.440 3.296 1 5 IGBFRN COC(=O)c1nc2cc(Cl)c(Cl)cc2n1S(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000026650736 563034599 /nfs/dbraw/zinc/03/45/99/563034599.db2.gz XRKMKEBQTICXJN-UHFFFAOYSA-N 0 0 430.225 3.275 1 5 IGBFRN CCOC(=O)C1=C(Cn2ccnc2)NC(C)=C(C(=O)OC)[C@H]1c1ccccc1[N+](=O)[O-] ZINC000027724655 563046033 /nfs/dbraw/zinc/04/60/33/563046033.db2.gz HFMWTQFJLZZYPQ-BWVDKLOVSA-N 0 0 426.429 3.283 1 5 IGBFRN COc1ccc([C@H]2CC(c3cc(OC)c(OC)c(OC)c3)=NN2C(C)=O)cc1[N+](=O)[O-] ZINC000028825553 563066223 /nfs/dbraw/zinc/06/62/23/563066223.db2.gz LDDGTLIEMJSGTI-MRXNPFEDSA-N 0 0 429.429 3.327 1 5 IGBFRN CCOC(=O)c1cc(-c2ccc(OC)cc2)nn1C[C@H](O)COc1ccccc1[N+](=O)[O-] ZINC000040762972 563106337 /nfs/dbraw/zinc/10/63/37/563106337.db2.gz GYQHSZGKNBWBPL-INIZCTEOSA-N 0 0 441.440 3.084 1 5 IGBFRN CCOC(=O)CCn1nc(-c2ccccc2)c2c(C)n(-c3cccc([N+](=O)[O-])c3)nc2c1=O ZINC000049088207 563138097 /nfs/dbraw/zinc/13/80/97/563138097.db2.gz NAADVMJAVKFNJD-UHFFFAOYSA-N 0 0 447.451 3.419 1 5 IGBFRN CCOC(=O)C1=CN[C@H](C(=O)OCC)[C@H]1c1cccn1-c1ccc(Cl)cc1[N+](=O)[O-] ZINC000001650881 562923856 /nfs/dbraw/zinc/92/38/56/562923856.db2.gz CRRGETQFRZIOJY-MSOLQXFVSA-N 0 0 433.848 3.104 1 5 IGBFRN C[C@@H]1CN(c2ccccc2[N+](=O)[O-])C[C@H](C)N1CCN1C(=O)CC2(CCCC2)CC1=O ZINC000013560164 562994226 /nfs/dbraw/zinc/99/42/26/562994226.db2.gz BFZPCLNPQUOCAP-HDICACEKSA-N 0 0 428.533 3.203 1 5 IGBFRN CCOC(=O)CCN1CCN(CCO[C@H](c2ccccc2)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000029324805 563078012 /nfs/dbraw/zinc/07/80/12/563078012.db2.gz NRSNWBAFTXUKAZ-XMMPIXPASA-N 0 0 441.528 3.272 1 5 IGBFRN C/C(=C\C[C@@]12CCN(C)[C@@H]1[N+](C)(C)c1ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-] ZINC000043019768 563117119 /nfs/dbraw/zinc/11/71/19/563117119.db2.gz XWNCKCJXIPNPSH-GOQLITQTSA-O 0 0 448.587 3.315 1 5 IGBFRN C[C@]1([C@@H](O)c2ccc(F)cc2)NC(=S)N(c2ccc([N+](=O)[O-])c(C(F)(F)F)c2)C1=O ZINC000072177275 563165939 /nfs/dbraw/zinc/16/59/39/563165939.db2.gz RZTOANXYQFHCBY-WMLDXEAASA-N 0 0 443.378 3.466 1 5 IGBFRN O=C(NCCCn1cnc([N+](=O)[O-])n1)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000084690076 563176324 /nfs/dbraw/zinc/17/63/24/563176324.db2.gz VFEMRBPYFBTURV-UHFFFAOYSA-N 0 0 426.277 3.436 1 5 IGBFRN Cc1cc(C)nc(SCc2cc(=O)c(OS(=O)(=O)c3ccc([N+](=O)[O-])cc3)co2)n1 ZINC000095573196 563184909 /nfs/dbraw/zinc/18/49/09/563184909.db2.gz FLZDAHOTPDAHJF-UHFFFAOYSA-N 0 0 449.466 3.015 1 5 IGBFRN C/C(=C\C[C@@]12CCN(C)[C@@H]1[N+](C)(C)c1ccccc12)C(=O)N[C@H](Cc1ccccc1)C(=O)[O-] ZINC000238743677 717162136 /nfs/dbraw/zinc/16/21/36/717162136.db2.gz XWNCKCJXIPNPSH-PFKVUDBDSA-O 0 0 448.587 3.315 1 5 IGBFRN CCOC(=O)c1cc(-c2ccc([N+](=O)[O-])cc2)nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1 ZINC000003315922 562934153 /nfs/dbraw/zinc/93/41/53/562934153.db2.gz ZLXXXIQHELMHCG-UHFFFAOYSA-N 0 0 446.419 3.297 3 5 IGBFRN COc1ccc2c(c1)[nH]c1c2c2c(c3c4cccc5c4n(c13)C[C@@H](CO)C5)C(=O)NC2=O ZINC000014945608 563015388 /nfs/dbraw/zinc/01/53/88/563015388.db2.gz RQYXMLGQWRVIDF-NSHDSACASA-N 0 0 425.444 3.486 1 5 IGBFRN CCOC(=O)C(=O)c1cc2ccccc2n1S(=O)(=O)c1cc(Cl)ccc1[N+](=O)[O-] ZINC000028116192 563050921 /nfs/dbraw/zinc/05/09/21/563050921.db2.gz MQDUNZUTQDJLIX-UHFFFAOYSA-N 0 0 436.829 3.186 1 5 IGBFRN CC(C)NC(=O)N1CCN(c2ccc([C@H]3CC(c4ccc([N+](=O)[O-])o4)=NO3)cc2)CC1 ZINC000028961955 563070805 /nfs/dbraw/zinc/07/08/05/563070805.db2.gz GHNXDEFTOVIAEX-LJQANCHMSA-N 0 0 427.461 3.294 1 5 IGBFRN CCOC(=O)C1CCN(c2ncnc(Oc3ccc(CCOC)cc3)c2[N+](=O)[O-])CC1 ZINC000038428522 563097715 /nfs/dbraw/zinc/09/77/15/563097715.db2.gz GJUSDIURHMNIAE-UHFFFAOYSA-N 0 0 430.461 3.146 1 5 IGBFRN O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCc1cccc(-c3ccc(OCCCO)cc3)c1)C2 ZINC000045258733 563127493 /nfs/dbraw/zinc/12/74/93/563127493.db2.gz RXFSBIMUHCNJBR-FQEVSTJZSA-N 0 0 425.441 3.197 1 5 IGBFRN CC(=O)Oc1ccccc1Cn1c(C)c(C(=O)NCc2cccc([N+](=O)[O-])c2)sc1=O ZINC000061906086 563148503 /nfs/dbraw/zinc/14/85/03/563148503.db2.gz NCRLUXPITNSCCI-UHFFFAOYSA-N 0 0 441.465 3.030 3 5 IGBFRN CCOC(=O)[C@@]1(C(=O)Nc2cccc([N+](=O)[O-])c2)C[C@@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000095594739 563191107 /nfs/dbraw/zinc/19/11/07/563191107.db2.gz QELGEQVUIARCQV-ZHRRBRCNSA-N 0 0 444.440 3.296 1 5 IGBFRN CCOC(=O)C1=CN[C@@H](C(=O)OCC)[C@@H]1c1cccn1-c1ccc(Cl)cc1[N+](=O)[O-] ZINC000001650882 562923855 /nfs/dbraw/zinc/92/38/55/562923855.db2.gz CRRGETQFRZIOJY-ZWKOTPCHSA-N 0 0 433.848 3.104 1 5 IGBFRN Cc1ccc(C(=O)COC(=O)c2ccc(N3C(=O)[C@@H]4CC=CC[C@H]4C3=O)cc2)cc1[N+](=O)[O-] ZINC000028477889 563055820 /nfs/dbraw/zinc/05/58/20/563055820.db2.gz QIGGSNZJUZPADQ-RTBURBONSA-N 0 0 448.431 3.399 1 5 IGBFRN COc1ccc([C@@H]2CC(c3cc(OC)c(OC)c(OC)c3)=NN2C(C)=O)cc1[N+](=O)[O-] ZINC000028825552 563066219 /nfs/dbraw/zinc/06/62/19/563066219.db2.gz LDDGTLIEMJSGTI-INIZCTEOSA-N 0 0 429.429 3.327 1 5 IGBFRN CCCn1cc(-c2cnc3ccc4ccc(NS(=O)(=O)N(C)C)cc4c(=O)c3c2)cn1 ZINC000072109311 563163236 /nfs/dbraw/zinc/16/32/36/563163236.db2.gz BKFQRCFTERBBKR-UHFFFAOYSA-N 0 0 437.525 3.240 1 5 IGBFRN COc1ccc(CC(=O)Nc2cc3c(cc2[N+](=O)[O-])OC(C)(C)[C@H](O)[C@H]3NC2CC2)cc1 ZINC000003920925 562939267 /nfs/dbraw/zinc/93/92/67/562939267.db2.gz HWADWMAQVCHLHJ-FCHUYYIVSA-N 0 0 441.484 3.110 1 5 in-vitro IGBFRN COCCNC(=O)c1cc(-c2ccccc2)nn1C[C@H]1CC(c2cccc([N+](=O)[O-])c2)=NO1 ZINC000012477360 562982300 /nfs/dbraw/zinc/98/23/00/562982300.db2.gz VDPGLNMYZFWNHD-LJQANCHMSA-N 0 0 449.467 3.028 3 5 IGBFRN COc1cc(-c2nnc([S@](=O)Cc3cccc([N+](=O)[O-])c3)s2)cc(OC)c1OC ZINC000029123329 563073874 /nfs/dbraw/zinc/07/38/74/563073874.db2.gz YMXOXRQUIWRREW-LJAQVGFWSA-N 0 0 435.483 3.447 1 5 IGBFRN O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCc1ccc(-c3ccccc3OCCCO)cc1)C2 ZINC000045258879 563127564 /nfs/dbraw/zinc/12/75/64/563127564.db2.gz NYKIRJBLCYPGQK-SFHVURJKSA-N 0 0 425.441 3.197 1 5 IGBFRN O=[N+]([O-])c1nc2n(c1Br)C[C@H](OCc1ccc(OC(F)(F)F)cc1)CO2 ZINC000066259958 563160687 /nfs/dbraw/zinc/16/06/87/563160687.db2.gz FTJPPMBJWBDENB-JTQLQIEISA-N 0 0 438.156 3.430 1 5 IGBFRN NC(=O)C[C@@H](NC(=O)c1ccccc1)c1ccc(NCCOc2ccccc2)c([N+](=O)[O-])c1 ZINC000013878898 563013679 /nfs/dbraw/zinc/01/36/79/563013679.db2.gz GVLYNMHCHQEDPQ-OAQYLSRUSA-N 0 0 448.479 3.432 3 5 IGBFRN COc1cc2c(cc1OCCN1CCOCC1)ncc1c(N)nc3c(C)c(N)ccc3c12 ZINC000014969851 563016566 /nfs/dbraw/zinc/01/65/66/563016566.db2.gz NTXOBQMXOFCPOA-UHFFFAOYSA-N 0 0 433.512 3.129 1 5 IGBFRN CCOC(=O)C1CCN(c2ncnc(Oc3ccc(CCC(C)=O)cc3)c2[N+](=O)[O-])CC1 ZINC000034208050 563085833 /nfs/dbraw/zinc/08/58/33/563085833.db2.gz TWNLUCSCGWJPQM-UHFFFAOYSA-N 0 0 442.472 3.478 1 5 IGBFRN O=[N+]([O-])c1cn2c(n1)OC[C@@H](NCc1ccc(OC(F)(F)F)cc1Br)C2 ZINC000072179121 563166436 /nfs/dbraw/zinc/16/64/36/563166436.db2.gz UPBZLIXJPVSTII-VIFPVBQESA-N 0 0 437.172 3.003 1 5 IGBFRN CCOC(=O)[C@@]1(C(=O)Nc2ccccc2[N+](=O)[O-])C[C@@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000095596545 563191548 /nfs/dbraw/zinc/19/15/48/563191548.db2.gz ALYBUDFOVXUZEB-PEBXRYMYSA-N 0 0 444.440 3.296 1 5 IGBFRN CCCCCC(=O)O[C@@H](COC(=O)CCCC)CO[P@@](=O)([O-])OCC[N+](C)(C)C ZINC000584904728 717184731 /nfs/dbraw/zinc/18/47/31/717184731.db2.gz IZTOQGOABQJQQN-KRWDZBQOSA-O 0 0 440.494 3.052 1 5 in-vitro IGBFRN CCOC(=O)c1cc(-c2ccc(OC)cc2)nn1C[C@@H](O)COc1ccc([N+](=O)[O-])cc1 ZINC000040753474 563106251 /nfs/dbraw/zinc/10/62/51/563106251.db2.gz JFTHTAIVAOVCPE-QGZVFWFLSA-N 0 0 441.440 3.084 1 5 IGBFRN COc1ccc(C(=O)N2C[C@@H]3CCC[N@@H+]4CCC[C@H]([C@@H]2CCCC(=O)[O-])[C@H]34)cc1[N+](=O)[O-] ZINC000072180072 563166730 /nfs/dbraw/zinc/16/67/30/563166730.db2.gz NIINGEAYHSVLTC-SUWCGCSTSA-N 0 0 445.516 3.173 1 5 IGBFRN NS(=O)(=O)C1=NN2C(=NC(c3ccccc3)=C[C@H]2c2cc([N+](=O)[O-])ccc2Cl)S1 ZINC000072183991 563167763 /nfs/dbraw/zinc/16/77/63/563167763.db2.gz ALVGJJYBYLXVGK-HNNXBMFYSA-N 0 0 449.901 3.308 1 5 IGBFRN COCCNC(=O)c1cc(-c2ccccc2)nn1C[C@@H]1CC(c2cccc([N+](=O)[O-])c2)=NO1 ZINC000012477355 562982285 /nfs/dbraw/zinc/98/22/85/562982285.db2.gz VDPGLNMYZFWNHD-IBGZPJMESA-N 0 0 449.467 3.028 3 5 IGBFRN COc1cc(OC)c2c(c1)n(C)c1cc(N3CCN(c4ccccn4)CC3)c(N)cc1c2=O ZINC000038216848 563097058 /nfs/dbraw/zinc/09/70/58/563097058.db2.gz GCFOBPABVOEWHU-UHFFFAOYSA-N 0 0 445.523 3.013 1 5 IGBFRN COc1cc([N+](=O)[O-])ccc1C(=O)N(C)[C@H]1N=C(c2ccccc2)c2ccccc2NC1=O ZINC000040556769 563104612 /nfs/dbraw/zinc/10/46/12/563104612.db2.gz LYHZWVCVVYMSOB-JOCHJYFZSA-N 0 0 444.447 3.491 1 5 IGBFRN COc1cc(O)c2c(c1)n(C)c1cc(N3CCN(c4ccccc4)CC3)c(N)cc1c2=O ZINC000040950311 563113785 /nfs/dbraw/zinc/11/37/85/563113785.db2.gz YKOPRSJFJDKETD-UHFFFAOYSA-N 0 0 430.508 3.315 1 5 IGBFRN CCN(CC)CC(=O)N[C@H]1Cc2c(cc(OC)c3c(=O)c4ccccc4oc23)OC1(C)C ZINC000028705868 563062011 /nfs/dbraw/zinc/06/20/11/563062011.db2.gz KSEKLLZKYDCRDM-FQEVSTJZSA-N 0 0 438.524 3.495 1 5 IGBFRN CS(=O)(=O)N(c1ccc(-c2cnc3ccc4ccncc4c3c2)cc1)S(C)(=O)=O ZINC000028957598 563070417 /nfs/dbraw/zinc/07/04/17/563070417.db2.gz HJXCLQZOCKOHNJ-UHFFFAOYSA-N 0 0 427.507 3.176 1 5 IGBFRN NC(=O)[C@H](Cc1c[nH]cn1)N(Cc1cc(-c2ccccc2)on1)Cc1ccc([N+](=O)[O-])cc1 ZINC000029559219 563082196 /nfs/dbraw/zinc/08/21/96/563082196.db2.gz PYBXZIZXDPWYJQ-NRFANRHFSA-N 0 0 446.467 3.072 1 5 IGBFRN NC(=O)[C@@H](Cc1c[nH]cn1)N(Cc1cc(-c2ccccc2)on1)Cc1ccc([N+](=O)[O-])cc1 ZINC000029559215 563082208 /nfs/dbraw/zinc/08/22/08/563082208.db2.gz PYBXZIZXDPWYJQ-OAQYLSRUSA-N 0 0 446.467 3.072 1 5 IGBFRN Cc1noc(C)c1COC[C@H](CO[P@@](=O)([O-])OCC[N+](C)(C)C)Oc1ccccc1 ZINC000040878718 563109697 /nfs/dbraw/zinc/10/96/97/563109697.db2.gz WDYVKOCNHDQPDO-LJQANCHMSA-O 0 0 443.457 3.095 1 5 IGBFRN CC(=O)N1N=C(c2ccc(I)cc2)O[C@H]1c1ccc([N+](=O)[O-])o1 ZINC000096913461 563197790 /nfs/dbraw/zinc/19/77/90/563197790.db2.gz LZKNODJQNWYWNY-AWEZNQCLSA-N 0 0 427.154 3.032 1 5 IGBFRN