smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C=CCc1c(C)c(C#N)c2nc3ccccc3n2c1NCCC[NH+](CC)CC ZINC000004003543 203752581 /nfs/dbraw/zinc/75/25/81/203752581.db2.gz OYYLWGSDMOOPHN-UHFFFAOYSA-N 1 0 375.520 4.540 50 30 GJEARO N#Cc1c(NC(=O)CC[NH2+][C@@H]2CCCc3ccccc32)sc2c1CCCCC2 ZINC000006510195 204181739 /nfs/dbraw/zinc/18/17/39/204181739.db2.gz JSLAMBISHPPJAL-HXUWFJFHSA-N 1 0 393.556 4.884 50 30 GJEARO C[N@@H+]1CCc2nc(SCc3ccccc3)c(C#N)c(-c3cccs3)c2C1 ZINC000019889295 210305192 /nfs/dbraw/zinc/30/51/92/210305192.db2.gz UEAHVSLOPIQFHW-UHFFFAOYSA-N 1 0 377.538 4.962 50 30 GJEARO C=CCOc1c(Cl)cc(C[NH2+][C@@H](C)c2c(C)nn(CC)c2C)cc1OC ZINC000055073391 519003873 /nfs/dbraw/zinc/00/38/73/519003873.db2.gz CHUPVBBCBXPFJX-ZDUSSCGKSA-N 1 0 377.916 4.597 50 30 GJEARO CC(C)(C)c1ccc(C(=O)C[n+]2cc(-c3ccc(F)cc3)n3c2CCC3)cc1 ZINC000017209609 519013147 /nfs/dbraw/zinc/01/31/47/519013147.db2.gz RFHHPEZSJJLBSQ-UHFFFAOYSA-N 1 0 377.483 4.708 50 30 GJEARO CCOc1ccc(C(=O)[C@H](C)[n+]2cc(-c3ccc(C)cc3)n3c2CCC3)cc1 ZINC000016995474 520922917 /nfs/dbraw/zinc/92/29/17/520922917.db2.gz UJZRQRRYMUWIKS-SFHVURJKSA-N 1 0 375.492 4.540 50 30 GJEARO C[C@@H]1[C@H](c2ccccc2)[N@@H+](C)[C@H](c2ccccc2)[C@H](C)[C@@]1(O)C#Cc1ccccc1 ZINC000239309387 570429058 /nfs/dbraw/zinc/42/90/58/570429058.db2.gz HMVLFUWQWMPWKQ-WPMLWAHBSA-N 1 0 395.546 5.469 50 30 GJEARO C=C[C@@H]1C[N@+]2(Cc3ccccc3)CC[C@H]1C[C@@H]2[C@H](O)c1ccnc2ccccc21 ZINC000245224146 570434273 /nfs/dbraw/zinc/43/42/73/570434273.db2.gz RTHFVUKMXCJYPA-YUSLXFQASA-N 1 0 385.531 4.880 50 30 GJEARO C=C(C)COc1ccc(NC(=O)NCc2cccc(C[NH+]3CCCC3)c2)cc1 ZINC000299797920 570653711 /nfs/dbraw/zinc/65/37/11/570653711.db2.gz OUSFVTJDGFAPOE-UHFFFAOYSA-N 1 0 379.504 4.559 50 30 GJEARO N#Cc1ccsc1NC(=O)CC[N@@H+](Cc1ccc(F)cc1)C1CCCCC1 ZINC000032739746 570785408 /nfs/dbraw/zinc/78/54/08/570785408.db2.gz PCXDUQOKPVVETB-UHFFFAOYSA-N 1 0 385.508 4.922 50 30 GJEARO COc1ccccc1[C@@H](C)[NH2+]CCC(=O)Nc1sc2c(c1C#N)CCCCC2 ZINC000013058631 210049173 /nfs/dbraw/zinc/04/91/73/210049173.db2.gz HCDAUHHLGLDGTO-OAHLLOKOSA-N 1 0 397.544 4.577 50 30 GJEARO N#Cc1ccccc1OCCC[NH+]1CCC(c2nc3ccccc3s2)CC1 ZINC000008991568 204295508 /nfs/dbraw/zinc/29/55/08/204295508.db2.gz MCBPUMKXXMHRSB-UHFFFAOYSA-N 1 0 377.513 4.816 50 30 GJEARO C#CCn1c2cc(OC)ccc2cc(C[NH2+][C@H](C)c2cccc3ccccc32)c1=O ZINC000011782810 518342131 /nfs/dbraw/zinc/34/21/31/518342131.db2.gz ZZTATJAYFOMEIM-GOSISDBHSA-N 1 0 396.490 4.647 50 30 GJEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](C[NH2+]CCc4c[nH]c5ccccc45)[C@H]3C[C@@H]12 ZINC000012659794 518661024 /nfs/dbraw/zinc/66/10/24/518661024.db2.gz GSEQLMIKUZMKEZ-LMFLMHRHSA-N 1 0 392.543 4.614 50 30 biogenic GJEARO CCCOc1ccc(/C=N/N2CC[NH+](Cc3cccc4ccccc43)CC2)cc1 ZINC000019849122 520320836 /nfs/dbraw/zinc/32/08/36/520320836.db2.gz PQESZVMKWRVOIM-LGUFXXKBSA-N 1 0 387.527 4.780 50 30 GJEARO COc1ccc(/C=N/CC[C@]2(c3ccccc3)C[C@H](C)[N@H+](C)C[C@@H]2C)cc1OC ZINC000013510141 523436933 /nfs/dbraw/zinc/43/69/33/523436933.db2.gz CUJQKPIQOCCCCD-IWEUPMCNSA-N 1 0 394.559 4.811 50 30 GJEARO CCc1ccc(/C=N/N2CC[NH+](C3c4ccccc4-c4ccccc43)CC2)cc1 ZINC000019808614 523873079 /nfs/dbraw/zinc/87/30/79/523873079.db2.gz CXDIUIRQUAIBBM-ZXVVBBHZSA-N 1 0 381.523 4.971 50 30 GJEARO O=C(C[n+]1cc(-c2ccc(Cl)c(Cl)c2)n2c1CCC2)c1cccs1 ZINC000013758622 527194537 /nfs/dbraw/zinc/19/45/37/527194537.db2.gz URDKELMSOMBRMP-UHFFFAOYSA-N 1 0 378.304 4.640 50 30 GJEARO CC1(C)SC(=S)N(c2ccccc2)[C@@H]1[N+](=O)Cc1ccc(Cl)cc1 ZINC000001446295 570263368 /nfs/dbraw/zinc/26/33/68/570263368.db2.gz VBMIAUUNDBYWOH-DEFALTHMSA-N 1 0 376.934 4.912 50 30 GJEARO C=C[C@@H]1C[N@@H+]2CC[C@H]1C[C@H]2[C@H](OC(=O)c1ccco1)c1ccnc2ccccc21 ZINC000000753785 570341544 /nfs/dbraw/zinc/34/15/44/570341544.db2.gz BNCYCRLSBXRGLJ-QMKZIPLGSA-N 1 0 388.467 4.622 50 30 GJEARO CCCC[N@H+](C)C[C@@H](O)Cn1cc(/C=C\C(=O)c2ccccc2)c2ccccc21 ZINC000169616038 570558859 /nfs/dbraw/zinc/55/88/59/570558859.db2.gz GWEHFYMAEAZCBW-KSAKKHMLSA-N 1 0 390.527 4.630 50 30 GJEARO CCc1ccc(C(=O)C(C(=S)Nc2ccc(C)cc2)[n+]2ccccc2)cc1 ZINC000006394652 205774606 /nfs/dbraw/zinc/77/46/06/205774606.db2.gz JAWNLGUCPRIKIU-UHFFFAOYSA-O 1 0 375.517 4.896 50 30 GJEARO CC1(C)CC(=O)C2=C(C1)[NH+]=C1Nc3ccccc3N1[C@@H]2c1cccc([N+](=O)[O-])c1 ZINC000009378962 520256010 /nfs/dbraw/zinc/25/60/10/520256010.db2.gz IWIWKVINOMJLJY-HXUWFJFHSA-N 1 0 388.427 4.581 50 30 GJEARO CCCC[N@H+](C)C[C@H](O)Cn1cc(/C=C/C(=O)c2cccs2)c2ccccc21 ZINC000004116432 520418074 /nfs/dbraw/zinc/41/80/74/520418074.db2.gz SALBKFMJBBCCIC-CVTTXWKISA-N 1 0 396.556 4.692 50 30 GJEARO CCCCc1ccc(NC(=O)C[n+]2cc(-c3ccc(F)cc3)n3c2CCC3)cc1 ZINC000017209563 521279995 /nfs/dbraw/zinc/27/99/95/521279995.db2.gz KBOXXRWDRQDTGG-UHFFFAOYSA-O 1 0 392.498 4.509 50 30 GJEARO Cc1ccc(-c2c[n+](CC(=O)c3ccc(Cl)cc3Cl)c3n2CCC3)cc1 ZINC000017206850 525712001 /nfs/dbraw/zinc/71/20/01/525712001.db2.gz DUTREKSNDQFLOX-UHFFFAOYSA-N 1 0 386.302 4.887 50 30 GJEARO C[C@@H]1[C@H](c2ccccc2)[NH2+][C@H](c2ccccc2)[C@@H](C)[C@@]1(O)C#Cc1ccccc1 ZINC000239328914 525714901 /nfs/dbraw/zinc/71/49/01/525714901.db2.gz JVERHSPATOGMGT-ZGRQWDIUSA-N 1 0 381.519 5.127 50 30 GJEARO OC(CC#CC[N@@H+]1CC[C@H](c2ccccc2)C1)(c1ccccc1)c1ccccc1 ZINC000001809686 570252480 /nfs/dbraw/zinc/25/24/80/570252480.db2.gz WVMZKWJXFUPLNC-DEOSSOPVSA-N 1 0 381.519 4.806 50 30 GJEARO C=CC[C@@H]1C=C(C)C[C@@H](CC=C)[N@H+]1C[C@@H](O)C(F)(F)C(F)(F)C(F)(F)F ZINC000020569205 570268580 /nfs/dbraw/zinc/26/85/80/570268580.db2.gz HEGHOPOVQNLTNF-MGPQQGTHSA-N 1 0 389.355 4.722 50 30 GJEARO Cc1c(C#N)c2nc3ccccc3n2c(NCCC[NH+](C)C)c1Cc1ccccc1 ZINC000004135821 204029289 /nfs/dbraw/zinc/02/92/89/204029289.db2.gz SIJJBZIFJBMRJT-UHFFFAOYSA-N 1 0 397.526 4.622 50 30 GJEARO CC(C)(O)C#Cc1ccc(C[N@@H+]2CCC[C@H](C(=O)c3ccc(Cl)cc3)C2)cc1 ZINC000012702784 519329286 /nfs/dbraw/zinc/32/92/86/519329286.db2.gz DHTZDSIUPBSWFU-NRFANRHFSA-N 1 0 395.930 4.557 50 30 GJEARO CCCC[N@H+](C)C[C@@H](O)Cn1cc(/C=C/C(=O)c2cccs2)c2ccccc21 ZINC000004116433 520412873 /nfs/dbraw/zinc/41/28/73/520412873.db2.gz SALBKFMJBBCCIC-TZZQJPOUSA-N 1 0 396.556 4.692 50 30 GJEARO CCCC[N@H+](C)C[C@H](O)Cn1cc(/C=C\C(=O)c2ccccc2)c2ccccc21 ZINC000096498582 520417233 /nfs/dbraw/zinc/41/72/33/520417233.db2.gz GWEHFYMAEAZCBW-MTVZPNFRSA-N 1 0 390.527 4.630 50 30 GJEARO CCN(CCC#N)c1ccc(C[NH2+]C[C@@H](c2ccccc2)N2CCCC2)c(C)c1 ZINC000022358353 520978836 /nfs/dbraw/zinc/97/88/36/520978836.db2.gz XULKTHZHEJLYDR-VWLOTQADSA-N 1 0 390.575 4.662 50 30 GJEARO CCN(CCC#N)c1ccc(C[NH2+]C[C@H](c2ccccc2)N2CCCC2)c(C)c1 ZINC000022358352 520980268 /nfs/dbraw/zinc/98/02/68/520980268.db2.gz XULKTHZHEJLYDR-RUZDIDTESA-N 1 0 390.575 4.662 50 30 GJEARO CC(C)(C[NH+]1CCCCCC1)NC(=O)c1cccc(-c2ccccc2C#N)c1 ZINC000426651274 527083063 /nfs/dbraw/zinc/08/30/63/527083063.db2.gz INSNHINKPLENFN-UHFFFAOYSA-N 1 0 375.516 4.610 50 30 GJEARO CC[C@](CO)([NH2+]Cc1cccc(OCc2cccc(C#N)c2)c1)c1ccccc1 ZINC000072289913 570483059 /nfs/dbraw/zinc/48/30/59/570483059.db2.gz QNWJCTKPWISMPI-RUZDIDTESA-N 1 0 386.495 4.525 50 30 GJEARO C=CCC[C@@H](O)C[N@@H+](Cc1cccc(Cl)c1)C[C@@H]1CC(c2ccccc2)=NO1 ZINC000036147175 570549620 /nfs/dbraw/zinc/54/96/20/570549620.db2.gz JIFSTXDQNPYMDJ-YADHBBJMSA-N 1 0 398.934 4.662 50 30 GJEARO CSc1ccc(C[N+](=O)[C@@H]2N(c3ccccc3)C(=S)SC2(C)C)cc1 ZINC000001436882 571033751 /nfs/dbraw/zinc/03/37/51/571033751.db2.gz RBKNLYPKUHFZEF-VJOZSWGJSA-N 1 0 388.583 4.981 50 30 GJEARO N#Cc1ccsc1NC(=O)c1cccc(C[N@@H+]2CCC[C@H]2c2ccccn2)c1 ZINC000067772860 211021241 /nfs/dbraw/zinc/02/12/41/211021241.db2.gz JXONCLJCOQXHGD-FQEVSTJZSA-N 1 0 388.496 4.604 50 30 GJEARO CCOc1ccc(C(=O)[C@@H](C)[n+]2cc(-c3ccc(C)cc3)n3c2CCC3)cc1 ZINC000016995471 520921182 /nfs/dbraw/zinc/92/11/82/520921182.db2.gz UJZRQRRYMUWIKS-GOSISDBHSA-N 1 0 375.492 4.540 50 30 GJEARO CC(C)c1ccc(C[N@H+](C)CCC(=O)Nc2sc3c(c2C#N)CCC3)cc1 ZINC000024837509 570310665 /nfs/dbraw/zinc/31/06/65/570310665.db2.gz FZLQYKKYEZEIPL-UHFFFAOYSA-N 1 0 381.545 4.692 50 30 GJEARO C=C(C)Cc1c(C)c(C#N)c2nc3ccccc3n2c1NCC[NH+](CC)CC ZINC000004993571 570391601 /nfs/dbraw/zinc/39/16/01/570391601.db2.gz XGECZEFLGNSYRZ-UHFFFAOYSA-N 1 0 375.520 4.540 50 30 GJEARO O=C(C[n+]1ccc(Cc2ccc([N+](=O)[O-])cc2)cc1)c1cccc2ccccc21 ZINC000006252857 570474205 /nfs/dbraw/zinc/47/42/05/570474205.db2.gz SZLKHWWUOSCYJR-UHFFFAOYSA-N 1 0 383.427 4.509 50 30 GJEARO C=CCC[C@H](O)C[N@@H+](Cc1ccccc1)C[C@@H]1CC(c2ccc(Cl)cc2)=NO1 ZINC000036146534 570549537 /nfs/dbraw/zinc/54/95/37/570549537.db2.gz WFXVISKGMXEVIE-VXKWHMMOSA-N 1 0 398.934 4.662 50 30 GJEARO CC(C)/N=C(/c1cccs1)N1CCN(Cc2ccc(F)cc2Cl)CC1 ZINC000104136197 570895926 /nfs/dbraw/zinc/89/59/26/570895926.db2.gz JKJBCRSHBISCBJ-QOCHGBHMSA-N 1 0 379.932 4.513 50 30 GJEARO CC[C@@](CO)([NH2+]Cc1cccc(OCc2cccc(C#N)c2)c1)c1ccccc1 ZINC000072289914 571047491 /nfs/dbraw/zinc/04/74/91/571047491.db2.gz QNWJCTKPWISMPI-VWLOTQADSA-N 1 0 386.495 4.525 50 30 GJEARO C[N@H+](Cc1ccc(-c2ccccc2C#N)cc1)Cc1ccccc1N1CCOCC1 ZINC000014855869 210129831 /nfs/dbraw/zinc/12/98/31/210129831.db2.gz YSICHMPCZBYSCN-UHFFFAOYSA-N 1 0 397.522 4.694 50 30 GJEARO N#Cc1ccc(C23CC4CC(CC(C4)C2)C3)nc1SCC[NH+]1CCCCC1 ZINC000004175256 204030896 /nfs/dbraw/zinc/03/08/96/204030896.db2.gz ZPKARKTUQCFBQC-UHFFFAOYSA-N 1 0 381.589 4.999 50 30 GJEARO Cc1ccccc1[C@@](C#N)(CCC[NH2+]C[C@@H]1COc2ccccc2O1)C(C)C ZINC000005885622 204155204 /nfs/dbraw/zinc/15/52/04/204155204.db2.gz PGNORGQTVBRAQN-HYBUGGRVSA-N 1 0 378.516 4.622 50 30 GJEARO C/C(=N\N1CC[NH+](C2c3ccccc3-c3ccccc32)CC1)c1ccc(F)cc1 ZINC000013596623 518459236 /nfs/dbraw/zinc/45/92/36/518459236.db2.gz YCNPXZHAZOHSRE-OVVQPSECSA-N 1 0 385.486 4.937 50 30 GJEARO C=CCC(O)(CC=C)c1ccc(C[N@@H+](CCCOC)Cc2ccsc2)o1 ZINC000036202898 518687869 /nfs/dbraw/zinc/68/78/69/518687869.db2.gz JUNGFWNJVSVWTP-UHFFFAOYSA-N 1 0 375.534 4.720 50 30 GJEARO [NH2+]=C(Cc1ccc(Cl)cc1)NOC(=O)C(c1ccccc1)c1ccccc1 ZINC000004550106 526815176 /nfs/dbraw/zinc/81/51/76/526815176.db2.gz ADLOPRMTODPDPF-UHFFFAOYSA-N 1 0 378.859 4.530 50 30 GJEARO O=C(c1cccc2ccccc21)[C@@H]1CCC[N@@H+](Cc2ccc(C#CCCO)cc2)C1 ZINC000012437615 570237554 /nfs/dbraw/zinc/23/75/54/570237554.db2.gz XNZBLSFJUPXOMK-XMMPIXPASA-N 1 0 397.518 4.669 50 30 GJEARO O=C(C[n+]1ccc(/C=C\c2ccccc2)cc1)Nc1ccc(Br)cc1 ZINC000005734591 570270029 /nfs/dbraw/zinc/27/00/29/570270029.db2.gz BXPCQSKPFZFQNM-SREVYHEPSA-O 1 0 394.292 4.546 50 30 GJEARO Cc1cc(C)cc(N(CCC#N)C(=O)C[NH+]2CCC(Cc3ccccc3)CC2)c1 ZINC000012744483 570987383 /nfs/dbraw/zinc/98/73/83/570987383.db2.gz RHTKGVDZMHFNFH-UHFFFAOYSA-N 1 0 389.543 4.505 50 30 GJEARO C=CCc1cccc(C=Nc2nc3ccccc3n2CC[NH+]2CCCCC2)c1O ZINC000252597253 571004324 /nfs/dbraw/zinc/00/43/24/571004324.db2.gz CQNFWUZKFZGQNU-UHFFFAOYSA-N 1 0 388.515 4.707 50 30 GJEARO CCOc1ccc(/C=N/N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)cc1 ZINC000019849960 520852415 /nfs/dbraw/zinc/85/24/15/520852415.db2.gz DWDOMJBBEXWSCY-SZXQPVLSSA-N 1 0 399.538 4.826 50 30 GJEARO CC(C)Oc1ccc([N+](=O)[O-])cc1CN1CCC[C@H]1[C@@H](C#N)c1ccccc1 ZINC000072305032 570515377 /nfs/dbraw/zinc/51/53/77/570515377.db2.gz BLILEXZWJJKGLN-SFTDATJTSA-N 1 0 379.460 4.654 50 30 GJEARO CC[NH+](CC)CCOC(=O)c1ccc(/N=C/c2c(O)ccc3ccccc32)cc1 ZINC000033247567 570857485 /nfs/dbraw/zinc/85/74/85/570857485.db2.gz UNDYXKVASWGFKK-KOEQRZSOSA-N 1 0 390.483 4.795 50 30 GJEARO CC=C1C[N@@+]2(C)CC[C@]34c5ccccc5N=C3C(=C[NH2+]Nc3ccccc3)[C@H]1C[C@@H]42 ZINC000253390456 717165838 /nfs/dbraw/zinc/16/58/38/717165838.db2.gz KZDYDLFVHMLGCE-WKZVKJNZSA-N 1 0 397.546 4.901 50 30 GJEARO O=C(C[n+]1cccc2c3ccccc3ccc21)c1ccc(Br)cc1 ZINC000002565308 209369501 /nfs/dbraw/zinc/36/95/01/209369501.db2.gz IHSDRWFGHGPRSN-UHFFFAOYSA-N 1 0 377.261 4.926 50 30 GJEARO CCCCCCCCCCCC[NH2+][C@@H]1CC(=O)N(c2ccc(OC)cc2)C1=O ZINC000100990015 211393683 /nfs/dbraw/zinc/39/36/83/211393683.db2.gz CTGVDGAJAUCSOP-OAQYLSRUSA-N 1 0 388.552 4.838 50 30 GJEARO CCCC[N@H+](C)C[C@H](O)Cn1cc(/C=C/C(=O)c2ccccc2)c2ccccc21 ZINC000004116444 520418610 /nfs/dbraw/zinc/41/86/10/520418610.db2.gz GWEHFYMAEAZCBW-FRFYRWIFSA-N 1 0 390.527 4.630 50 30 GJEARO CCOc1ccc(C(=O)[C@@H](C)[n+]2cc(-c3ccc(Cl)cc3)n3c2CCC3)cc1 ZINC000013787631 520920718 /nfs/dbraw/zinc/92/07/18/520920718.db2.gz LYTVVHMDXXLODL-MRXNPFEDSA-N 1 0 395.910 4.885 50 30 GJEARO COc1ccc(C(=O)C[n+]2ccc(-c3ccc(-c4ccccc4)cc3)nc2)cc1 ZINC000006127724 523594774 /nfs/dbraw/zinc/59/47/74/523594774.db2.gz OVELTVFUVPJWLU-UHFFFAOYSA-N 1 0 381.455 4.595 50 30 GJEARO C=C[C@H]1C[N@+]2(Cc3ccccc3)CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccccc21 ZINC000248085434 570467643 /nfs/dbraw/zinc/46/76/43/570467643.db2.gz RTHFVUKMXCJYPA-ZXKBAXTOSA-N 1 0 385.531 4.880 50 30 GJEARO COc1ccc(C(C)=NN2CC[NH+](C3c4ccccc4-c4ccccc43)CC2)cc1 ZINC000252621127 571033130 /nfs/dbraw/zinc/03/31/30/571033130.db2.gz MTLVTBWASWKHCZ-UHFFFAOYSA-N 1 0 397.522 4.807 50 30 GJEARO C#CC[NH+]1CCC(C(=O)Nc2ccc(Sc3ccccc3)c(Cl)c2)CC1 ZINC000072280644 518267362 /nfs/dbraw/zinc/26/73/62/518267362.db2.gz ZDDFDSJZMZBNPU-UHFFFAOYSA-N 1 0 384.932 4.775 50 30 GJEARO C=CC[N@H+]1CCc2ccc(O[C@@H](CC)C(=O)NC(C)C)cc2[C@@H]1c1ccccc1 ZINC000034667423 518870659 /nfs/dbraw/zinc/87/06/59/518870659.db2.gz DTPAVRHERDWEQV-ZEQRLZLVSA-N 1 0 392.543 4.502 50 30 GJEARO CN(C)c1ccc(-c2cc[n+](CC(=O)c3ccc(Cl)c(Cl)c3)cc2)cc1 ZINC000018191543 525358082 /nfs/dbraw/zinc/35/80/82/525358082.db2.gz ZBESESBCBCBMBL-UHFFFAOYSA-N 1 0 386.302 4.655 50 30 GJEARO C[N+](C)(CC(=O)c1ccc(Br)cc1)CC12CC3CC(CC(C3)C1)C2 ZINC000012371962 525358280 /nfs/dbraw/zinc/35/82/80/525358280.db2.gz OQBUUBRIPYAEIX-UHFFFAOYSA-N 1 0 391.373 4.925 50 30 GJEARO COc1cccc(C(=O)C[n+]2ccc(-c3ccc(-c4ccccc4)cc3)nc2)c1 ZINC000005676291 525784705 /nfs/dbraw/zinc/78/47/05/525784705.db2.gz LSSPCISHORVSAU-UHFFFAOYSA-N 1 0 381.455 4.595 50 30 GJEARO O=C(C[n+]1cc(-c2ccc(Cl)c(Cl)c2)n2c1CCC2)c1ccc(F)cc1 ZINC000013770008 527194767 /nfs/dbraw/zinc/19/47/67/527194767.db2.gz NAVJNRPILMBAFI-UHFFFAOYSA-N 1 0 390.265 4.718 50 30 GJEARO C=CCC[C@@H](O)C[N@@H+](Cc1ccccc1)C[C@@H]1CC(c2ccc(Cl)cc2)=NO1 ZINC000036146535 570549609 /nfs/dbraw/zinc/54/96/09/570549609.db2.gz WFXVISKGMXEVIE-YADHBBJMSA-N 1 0 398.934 4.662 50 30 GJEARO N#Cc1c(SCC[NH+]2CCCCC2)nc2c(c1C(F)(F)F)CCCCC2 ZINC000004620411 570667254 /nfs/dbraw/zinc/66/72/54/570667254.db2.gz KHNJKXCTMORIRY-UHFFFAOYSA-N 1 0 383.483 4.819 50 30 GJEARO CC1(C)SC(=S)N(c2ccccc2)[C@@H]1[N+](=O)Cc1c[nH]c2ccccc12 ZINC000001436921 571033706 /nfs/dbraw/zinc/03/37/06/571033706.db2.gz ARJKYBPWLMJEDR-FPJJECCMSA-N 1 0 381.526 4.740 50 30 GJEARO N#Cc1ccsc1NC(=O)c1cccc(C[N@@H+]2CCC[C@@H]2c2ccccn2)c1 ZINC000067772861 211020814 /nfs/dbraw/zinc/02/08/14/211020814.db2.gz JXONCLJCOQXHGD-HXUWFJFHSA-N 1 0 388.496 4.604 50 30 GJEARO C=CCOc1c(Cl)cc(C[NH2+][C@H](C)c2c(C)nn(CC)c2C)cc1OC ZINC000055073386 519005241 /nfs/dbraw/zinc/00/52/41/519005241.db2.gz CHUPVBBCBXPFJX-CYBMUJFWSA-N 1 0 377.916 4.597 50 30 GJEARO C=CC[C@@H]1C=C(C)C[C@@H](CC=C)[N@H+]1C[C@H](O)C(F)(F)C(F)(F)C(F)(F)F ZINC000057459401 519106605 /nfs/dbraw/zinc/10/66/05/519106605.db2.gz HEGHOPOVQNLTNF-MCIONIFRSA-N 1 0 389.355 4.722 50 30 GJEARO CC(C)N(C(=O)C[n+]1ccc(Cc2ccc(Cl)cc2)cc1)c1ccccc1 ZINC000002581692 519560806 /nfs/dbraw/zinc/56/08/06/519560806.db2.gz UXOVRGAJTJXFPS-UHFFFAOYSA-N 1 0 379.911 4.660 50 30 GJEARO CCCCCCCCCCCC[NH2+][C@@H]1CC(=O)N(c2ccc(F)cc2)C1=O ZINC000100161604 520009728 /nfs/dbraw/zinc/00/97/28/520009728.db2.gz BKOFNMDBMHRLNQ-HXUWFJFHSA-N 1 0 376.516 4.968 50 30 GJEARO O=C(C[n+]1cc(-c2ccccc2)n2c1CCCCC2)c1ccccc1OC(F)F ZINC000005775591 527194594 /nfs/dbraw/zinc/19/45/94/527194594.db2.gz ASLLCXGLZDEEGA-UHFFFAOYSA-N 1 0 397.445 4.653 50 30 GJEARO C[N@@+]1(CC#CCC2(O)c3ccccc3-c3ccccc32)CC[C@H](c2ccccc2)C1 ZINC000239415465 570429987 /nfs/dbraw/zinc/42/99/87/570429987.db2.gz UNBTXRCODKXEEN-MUAVYFROSA-N 1 0 394.538 4.931 50 30 GJEARO N#Cc1ccc2ccccc2c1CNc1ccccc1C[NH+]1CCC(CO)CC1 ZINC000685940207 570675022 /nfs/dbraw/zinc/67/50/22/570675022.db2.gz AXSYOGJEHQFUNM-UHFFFAOYSA-N 1 0 385.511 4.528 50 30 GJEARO C=CCc1ccccc1OC[C@H](O)C[NH+](Cc1ccccc1)Cc1ccccc1 ZINC000004819702 570730383 /nfs/dbraw/zinc/73/03/83/570730383.db2.gz PPYXXZMEESPGBS-RUZDIDTESA-N 1 0 387.523 4.857 50 30 GJEARO O=C(C[n+]1cccc2c3ccccc3ccc21)c1cccc(Br)c1 ZINC000002519815 570965917 /nfs/dbraw/zinc/96/59/17/570965917.db2.gz DUMBYUMXQBZJLJ-UHFFFAOYSA-N 1 0 377.261 4.926 50 30 GJEARO C(=N/N1CC[NH+](C2c3ccccc3-c3ccccc32)CC1)\c1c[nH]c2ccccc12 ZINC000019682472 571028088 /nfs/dbraw/zinc/02/80/88/571028088.db2.gz CTKVQQDTOWYBLG-MTDXEUNCSA-N 1 0 392.506 4.889 50 30 GJEARO C=C(C)C[NH+]1CCN(c2cc(C(C)C)nc3c(-c4ccccc4)c(C)nn32)CC1 ZINC000002444120 209170276 /nfs/dbraw/zinc/17/02/76/209170276.db2.gz JSDHKFJHCIBCPA-UHFFFAOYSA-N 1 0 389.547 4.526 50 30 GJEARO Cc1ccc(-c2nc(C#N)c(NC[C@H](c3ccco3)[NH+]3CCCCC3)o2)cc1 ZINC000027992022 210519929 /nfs/dbraw/zinc/51/99/29/210519929.db2.gz FQARIYUJKAVUDU-LJQANCHMSA-N 1 0 376.460 4.754 50 30 GJEARO C=CCOc1c(Br)cc(C[NH2+][C@H](C)c2ccccc2)cc1OC ZINC000002863712 519003901 /nfs/dbraw/zinc/00/39/01/519003901.db2.gz UJOYCJHNNZPPHR-CQSZACIVSA-N 1 0 376.294 4.873 50 30 GJEARO C=CCOc1c(Br)cc(C[NH2+][C@@H](C)c2ccccc2)cc1OC ZINC000002863711 519004741 /nfs/dbraw/zinc/00/47/41/519004741.db2.gz UJOYCJHNNZPPHR-AWEZNQCLSA-N 1 0 376.294 4.873 50 30 GJEARO COc1ccc(-c2c[n+](CC(=O)c3ccc(C(C)(C)C)cc3)c3n2CCC3)cc1 ZINC000013758133 523082704 /nfs/dbraw/zinc/08/27/04/523082704.db2.gz YAGAXFFMANSLRZ-UHFFFAOYSA-N 1 0 389.519 4.578 50 30 GJEARO COc1ccc(C(=O)C[n+]2ccccc2)cc1CSc1ccc(Cl)cc1 ZINC000003126487 523594195 /nfs/dbraw/zinc/59/41/95/523594195.db2.gz AAUJBQTWSXBNRI-UHFFFAOYSA-N 1 0 384.908 4.811 50 30 GJEARO CCOc1ccc(C=NN2CC[NH+](C3c4ccccc4-c4ccccc43)CC2)cc1 ZINC000239174450 570455541 /nfs/dbraw/zinc/45/55/41/570455541.db2.gz QAZRRJNMWIJOBL-UHFFFAOYSA-N 1 0 397.522 4.807 50 30 GJEARO Cc1ccc([C@H](CCCC#N)[NH2+][C@@H]2CCN(C(=O)CCc3ccccc3)C2)cc1 ZINC000225566448 570589011 /nfs/dbraw/zinc/58/90/11/570589011.db2.gz XABYANDXPZVOIM-RPWUZVMVSA-N 1 0 389.543 4.553 50 30 GJEARO C[C@H]1N(C)c2cc([NH+]=C3C=C(N4CCOCC4)CC(C)(C)C3)ccc2C1(C)C ZINC000252603717 571006753 /nfs/dbraw/zinc/00/67/53/571006753.db2.gz FTGUHWFEMZUGEG-QGZVFWFLSA-N 1 0 381.564 4.911 50 30 GJEARO CCCCCCCOCc1cc(C(=O)CC)ccc1OC[C@H](O)C[NH2+]C(C)C ZINC000095903304 571095188 /nfs/dbraw/zinc/09/51/88/571095188.db2.gz RBGLYEUZGBWVBB-OAQYLSRUSA-N 1 0 393.568 4.504 50 30 GJEARO Cc1c(C#N)c2nc3ccccc3n2c(NCCC[NH+](C)C)c1CCC(C)C ZINC000004115364 204028181 /nfs/dbraw/zinc/02/81/81/204028181.db2.gz PTQHXRWTOSMXQG-UHFFFAOYSA-N 1 0 377.536 4.620 50 30 GJEARO CCCc1cc(NCC[NH+]2CCCCCC2)n2c3ccccc3nc2c1C#N ZINC000004170086 204029970 /nfs/dbraw/zinc/02/99/70/204029970.db2.gz SJOSXTFHEYAGKZ-UHFFFAOYSA-N 1 0 375.520 4.600 50 30 GJEARO C=C(C)C[NH+]1CCN(c2ncnc3scc(-c4ccc(Cl)cc4)c32)CC1 ZINC000000639706 209166518 /nfs/dbraw/zinc/16/65/18/209166518.db2.gz PXSREMPSWGTQIQ-UHFFFAOYSA-N 1 0 384.936 4.710 50 30 GJEARO C=CC[C@H]1C=C(C)C[C@H](CC=C)[N@H+]1C[C@@H](O)C(F)(F)C(F)(F)C(F)(F)F ZINC000002965475 570320942 /nfs/dbraw/zinc/32/09/42/570320942.db2.gz HEGHOPOVQNLTNF-MELADBBJSA-N 1 0 389.355 4.722 50 30 GJEARO Cc1ccc([C@@H](CCCC#N)[NH2+][C@@H]2CCN(C(=O)CCc3ccccc3)C2)cc1 ZINC000225566468 570588751 /nfs/dbraw/zinc/58/87/51/570588751.db2.gz XABYANDXPZVOIM-DNQXCXABSA-N 1 0 389.543 4.553 50 30 GJEARO C(=N\N1CC[NH+](C2c3ccccc3-c3ccccc32)CC1)\c1c[nH]c2ccccc12 ZINC000019682469 571028157 /nfs/dbraw/zinc/02/81/57/571028157.db2.gz CTKVQQDTOWYBLG-VEILYXNESA-N 1 0 392.506 4.889 50 30 GJEARO CC(C)c1ccc(NC(=O)C[n+]2cc(-c3ccc(Cl)cc3)n3c2CCC3)cc1 ZINC000017207683 519837191 /nfs/dbraw/zinc/83/71/91/519837191.db2.gz ZDZBEBNURYAUHR-UHFFFAOYSA-O 1 0 394.926 4.804 50 30 GJEARO COc1ccc(CC[N@H+](C)CCC[C@]2(C#N)CCCc3ccccc32)cc1OC ZINC000005674877 523940534 /nfs/dbraw/zinc/94/05/34/523940534.db2.gz MJJVHEUNIGLTQZ-VWLOTQADSA-N 1 0 392.543 4.756 50 30 GJEARO O=C(C[n+]1c2ccccc2sc1CCc1ccccc1)OCc1ccccc1 ZINC000003106419 527193869 /nfs/dbraw/zinc/19/38/69/527193869.db2.gz MZLFQJDHDHUJGO-UHFFFAOYSA-N 1 0 388.512 4.717 50 30 GJEARO N#Cc1nc(-c2cccnc2)oc1NC[C@H](c1ccccc1Cl)[NH+]1CCCC1 ZINC000035672644 570411866 /nfs/dbraw/zinc/41/18/66/570411866.db2.gz ZCFBOAFESWWNSR-LJQANCHMSA-N 1 0 393.878 4.511 50 30 GJEARO N#Cc1nc(-c2cccnc2)oc1NC[C@@H](c1ccccc1Cl)[NH+]1CCCC1 ZINC000035672647 570411870 /nfs/dbraw/zinc/41/18/70/570411870.db2.gz ZCFBOAFESWWNSR-IBGZPJMESA-N 1 0 393.878 4.511 50 30 GJEARO Cc1ccccc1[C@@](C#N)(CCC[NH2+]C[C@H]1COc2ccccc2O1)C(C)C ZINC000005885635 570460344 /nfs/dbraw/zinc/46/03/44/570460344.db2.gz PGNORGQTVBRAQN-GBXCKJPGSA-N 1 0 378.516 4.622 50 30 GJEARO C=CCC[C@H](O)C[N@@H+](Cc1ccccc1)C[C@H]1CC(c2ccc(Cl)cc2)=NO1 ZINC000104982707 570911058 /nfs/dbraw/zinc/91/10/58/570911058.db2.gz WFXVISKGMXEVIE-FCHUYYIVSA-N 1 0 398.934 4.662 50 30 GJEARO C=CCC[C@@H](O)C[N@@H+](Cc1cccc(Cl)c1)C[C@H]1CC(c2ccccc2)=NO1 ZINC000104984815 570911307 /nfs/dbraw/zinc/91/13/07/570911307.db2.gz JIFSTXDQNPYMDJ-FGZHOGPDSA-N 1 0 398.934 4.662 50 30 GJEARO C[N+](C)(C)c1ccc(CN=Nc2nc(Cl)c(C#N)c(Cl)c2Cl)cc1 ZINC000013496583 210065033 /nfs/dbraw/zinc/06/50/33/210065033.db2.gz QZSBCABCLOOGTI-ZVBGSRNCSA-N 1 0 383.690 4.556 50 30 GJEARO CCCCc1ccc(NC(=O)C[n+]2cc(-c3ccc(C)cc3)n3c2CCC3)cc1 ZINC000016956286 521278413 /nfs/dbraw/zinc/27/84/13/521278413.db2.gz ZPBXUTZDUKHSLH-UHFFFAOYSA-O 1 0 388.535 4.679 50 30 GJEARO [NH2+]=C(NCCc1ccccc1)SCc1cc(=O)oc2ccc3ccccc3c12 ZINC000007665327 526800383 /nfs/dbraw/zinc/80/03/83/526800383.db2.gz IYEBXCTXIPQUBB-UHFFFAOYSA-N 1 0 388.492 4.737 50 30 GJEARO CC(C)[C@@H]1C[N@H+](C)CCN1CC(=O)Nc1c(Cl)cc(Cl)cc1Cl ZINC000328594236 528744372 /nfs/dbraw/zinc/74/43/72/528744372.db2.gz DKYWZACVNWLDKX-AWEZNQCLSA-N 1 0 378.731 4.507 50 30 GJEARO C[C@@H]1[C@H](c2ccccc2)[NH2+][C@@H](c2ccccc2)[C@H](C)[C@@]1(O)C#Cc1ccccc1 ZINC000239328912 570429385 /nfs/dbraw/zinc/42/93/85/570429385.db2.gz JVERHSPATOGMGT-SXSRJDHOSA-N 1 0 381.519 5.127 50 30 GJEARO C[N@@+]1(CC#CCC2(O)c3ccccc3-c3ccccc32)CC[C@@H](c2ccccc2)C1 ZINC000239415466 570430017 /nfs/dbraw/zinc/43/00/17/570430017.db2.gz UNBTXRCODKXEEN-RNWIMVQKSA-N 1 0 394.538 4.931 50 30 GJEARO CC1(C)SC(=S)N(Cc2ccccc2)[C@@H]1[N+](=O)Cc1ccc(Cl)cc1 ZINC000003084775 570502741 /nfs/dbraw/zinc/50/27/41/570502741.db2.gz FHLFGOVDOSXRQJ-VYZAVGSRSA-N 1 0 390.961 4.908 50 30 GJEARO C=CCC[C@@H](O)C[N@@H+](Cc1ccccc1)C[C@H]1CC(c2ccc(Cl)cc2)=NO1 ZINC000104982710 570911252 /nfs/dbraw/zinc/91/12/52/570911252.db2.gz WFXVISKGMXEVIE-FGZHOGPDSA-N 1 0 398.934 4.662 50 30 GJEARO CC(C)[C@H]([NH2+]CC(=O)Nc1ccc(C#N)c(Cl)c1)c1ccc(Cl)cc1 ZINC000012905096 210025554 /nfs/dbraw/zinc/02/55/54/210025554.db2.gz RZDNEQNBGYTUHE-IBGZPJMESA-N 1 0 376.287 4.790 50 30 GJEARO COc1cc(C[NH2+]C2CCCCCCC2)cc(Br)c1OCC#N ZINC000002181886 209348624 /nfs/dbraw/zinc/34/86/24/209348624.db2.gz CWLJSHKCQKBYCI-UHFFFAOYSA-N 1 0 381.314 4.563 50 30 GJEARO CCCCCc1c(C)c(C#N)c2nc3ccccc3n2c1NCCC[NH+](C)C ZINC000004115353 204027509 /nfs/dbraw/zinc/02/75/09/204027509.db2.gz OVUAXTMUSYRBSI-UHFFFAOYSA-N 1 0 377.536 4.764 50 30 GJEARO C[C@@H](C(=O)Nc1ccccc1Cl)N1CCN(c2cc[nH+]c3ccccc32)CC1 ZINC000328593656 533360192 /nfs/dbraw/zinc/36/01/92/533360192.db2.gz UETZCGVLTJTDDI-INIZCTEOSA-N 1 0 394.906 4.687 50 30 GJEARO C=CCc1ccccc1OC[C@@H](O)C[NH+](Cc1ccccc1)Cc1ccccc1 ZINC000004819703 519144962 /nfs/dbraw/zinc/14/49/62/519144962.db2.gz PPYXXZMEESPGBS-VWLOTQADSA-N 1 0 387.523 4.857 50 30 GJEARO O=C(c1cccc2ccccc21)[C@H]1CCC[N@@H+](Cc2ccc(C#CCCO)cc2)C1 ZINC000012437617 570237484 /nfs/dbraw/zinc/23/74/84/570237484.db2.gz XNZBLSFJUPXOMK-DEOSSOPVSA-N 1 0 397.518 4.669 50 30 GJEARO N#Cc1ccc(C[NH+]2CCC3(C[C@@H]3c3nnc(-c4cccc(F)c4)o3)CC2)cc1 ZINC000071890587 570275867 /nfs/dbraw/zinc/27/58/67/570275867.db2.gz FWRQKXUXKMOFHJ-HXUWFJFHSA-N 1 0 388.446 4.517 50 30 GJEARO CCOc1cccc(C=NN2CC[NH+](C3c4ccccc4-c4ccccc43)CC2)c1 ZINC000239025430 570427814 /nfs/dbraw/zinc/42/78/14/570427814.db2.gz BPDMYVTUWGEGHQ-UHFFFAOYSA-N 1 0 397.522 4.807 50 30 GJEARO CCOc1ccc(/C=N\N2CC[NH+](C3c4ccccc4-c4ccccc43)CC2)cc1 ZINC000012463352 570671028 /nfs/dbraw/zinc/67/10/28/570671028.db2.gz QAZRRJNMWIJOBL-DIBXZPPDSA-N 1 0 397.522 4.807 50 30 GJEARO FC(F)(F)c1ccccc1NC(=S)NC1CC[NH+](Cc2ccccc2)CC1 ZINC000013519217 210064411 /nfs/dbraw/zinc/06/44/11/210064411.db2.gz FMJPHLCRYUNWRJ-UHFFFAOYSA-N 1 0 393.478 4.877 50 30 GJEARO Cc1ccccc1[C@](C#N)(CCC[NH2+]C[C@H]1COc2ccccc2O1)C(C)C ZINC000005885517 204155579 /nfs/dbraw/zinc/15/55/79/204155579.db2.gz PGNORGQTVBRAQN-RDPSFJRHSA-N 1 0 378.516 4.622 50 30 GJEARO N#CCc1ccc(NC(=O)c2ccc(C[N@@H+]3CCc4ccccc4C3)cc2)cc1 ZINC000019596572 210276176 /nfs/dbraw/zinc/27/61/76/210276176.db2.gz BJVSVUBVAHJRPL-UHFFFAOYSA-N 1 0 381.479 4.563 50 30 GJEARO C#CC[N@@H+](Cc1nc(-c2cc3c(cc2Cl)OCO3)oc1C)C1CCCCC1 ZINC000019782380 518262022 /nfs/dbraw/zinc/26/20/22/518262022.db2.gz NOFWQVFDOYUOAN-UHFFFAOYSA-N 1 0 386.879 4.800 50 30 GJEARO CC(C)c1ccc(N[C@H]2CCC[N@H+](Cc3ccc(C#CCCO)cc3)C2)cc1 ZINC000012304573 519837842 /nfs/dbraw/zinc/83/78/42/519837842.db2.gz CCQRPIOCKSGZNH-VWLOTQADSA-N 1 0 376.544 4.620 50 30 GJEARO CCCCCCCCCCCC[NH2+][C@H]1CC(=O)N(c2ccc(F)cc2)C1=O ZINC000097995527 520009447 /nfs/dbraw/zinc/00/94/47/520009447.db2.gz BKOFNMDBMHRLNQ-FQEVSTJZSA-N 1 0 376.516 4.968 50 30 GJEARO COc1ccc(-c2c[n+](CC(=O)c3ccc(Cl)cc3)c3n2CCCCC3)cc1 ZINC000013361590 523080566 /nfs/dbraw/zinc/08/05/66/523080566.db2.gz FHXSTIMUHDDCHE-UHFFFAOYSA-N 1 0 395.910 4.714 50 30 GJEARO Cc1cc(C)c(NC(=O)C[n+]2cc(-c3ccc(Cl)cc3)n3c2CCC3)c(C)c1 ZINC000016972364 524292796 /nfs/dbraw/zinc/29/27/96/524292796.db2.gz SUILMWKLFXVSJC-UHFFFAOYSA-O 1 0 394.926 4.606 50 30 GJEARO C[C@H](c1ccc(-n2cncn2)cc1)[N@H+](C)Cc1ccc(-c2ccccc2C#N)cc1 ZINC000023627162 570328523 /nfs/dbraw/zinc/32/85/23/570328523.db2.gz ZOJDKNNOPHVQBB-LJQANCHMSA-N 1 0 393.494 4.999 50 30 GJEARO CCCCc1n(C)c2ccccc2[n+]1CC(=O)c1ccc(Cl)c(Cl)c1 ZINC000003182194 570331566 /nfs/dbraw/zinc/33/15/66/570331566.db2.gz OJEYOZTYHOSPDK-UHFFFAOYSA-N 1 0 376.307 4.998 50 30 GJEARO C=CC[C@@]1(O)[C@H](C)[C@H](c2ccc(Cl)cc2)[NH2+][C@H](c2ccc(Cl)cc2)[C@H]1C ZINC000239274873 570428855 /nfs/dbraw/zinc/42/88/55/570428855.db2.gz AUYAXWJFEBJXAN-BYJKRWCMSA-N 1 0 390.354 5.958 50 30 GJEARO Clc1ccc(C=NN2CC[NH+](C3c4ccccc4-c4ccccc43)CC2)cc1 ZINC000239038846 570455440 /nfs/dbraw/zinc/45/54/40/570455440.db2.gz FAPKWGFGBLBQRP-UHFFFAOYSA-N 1 0 387.914 5.062 50 30 GJEARO C=C[C@H]1C[N@+]2(Cc3ccccc3)CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccccc21 ZINC000242649060 570456856 /nfs/dbraw/zinc/45/68/56/570456856.db2.gz RTHFVUKMXCJYPA-RCIHXYLASA-N 1 0 385.531 4.880 50 30 GJEARO C=CC[C@@H]1C=C(C)C[C@H](CC=C)[N@H+]1C[C@@H](O)C(F)(F)C(F)(F)C(F)(F)F ZINC000013633673 570764769 /nfs/dbraw/zinc/76/47/69/570764769.db2.gz HEGHOPOVQNLTNF-HZSPNIEDSA-N 1 0 389.355 4.722 50 30 GJEARO COc1ccc(/C=N/CC[C@]2(c3ccccc3)C[C@H](C)[N@H+](C)C[C@H]2C)cc1OC ZINC000004729028 570883707 /nfs/dbraw/zinc/88/37/07/570883707.db2.gz CUJQKPIQOCCCCD-KMYWASMBSA-N 1 0 394.559 4.811 50 30 GJEARO C[C@@H]1N(C)c2cc([NH+]=C3C=C(N4CCOCC4)CC(C)(C)C3)ccc2C1(C)C ZINC000252603715 571006421 /nfs/dbraw/zinc/00/64/21/571006421.db2.gz FTGUHWFEMZUGEG-KRWDZBQOSA-N 1 0 381.564 4.911 50 30 GJEARO CC1(C)SC(=S)N(c2ccccc2)[C@H]1[N+](=O)Cc1c[nH]c2ccccc12 ZINC000001436923 571033908 /nfs/dbraw/zinc/03/39/08/571033908.db2.gz ARJKYBPWLMJEDR-QLTNSANVSA-N 1 0 381.526 4.740 50 30 GJEARO CC1(C)Cc2c(C#N)c(NC(=O)c3ccc(Cl)s3)sc2C(C)(C)[NH2+]1 ZINC000004275313 571040809 /nfs/dbraw/zinc/04/08/09/571040809.db2.gz FHWWYRSQWGKFRG-UHFFFAOYSA-N 1 0 379.938 4.746 50 30 GJEARO CCCCCCCOCc1cc(C(=O)CC)ccc1OC[C@@H](O)C[NH2+]C(C)C ZINC000095903306 571095353 /nfs/dbraw/zinc/09/53/53/571095353.db2.gz RBGLYEUZGBWVBB-NRFANRHFSA-N 1 0 393.568 4.504 50 30 GJEARO COc1ccc(CC[N@H+](C)CCC[C@@]2(C#N)CCCc3ccccc32)cc1OC ZINC000004486599 533476189 /nfs/dbraw/zinc/47/61/89/533476189.db2.gz MJJVHEUNIGLTQZ-RUZDIDTESA-N 1 0 392.543 4.756 50 30 GJEARO CC(C)(O)C#Cc1ccc(C[N@@H+]2CCC[C@@H](C(=O)c3ccc(Cl)cc3)C2)cc1 ZINC000012702779 519329547 /nfs/dbraw/zinc/32/95/47/519329547.db2.gz DHTZDSIUPBSWFU-OAQYLSRUSA-N 1 0 395.930 4.557 50 30 GJEARO COc1cccc(/C(C)=N/N2CC[NH+](C3c4ccccc4-c4ccccc43)CC2)c1 ZINC000019808581 525758512 /nfs/dbraw/zinc/75/85/12/525758512.db2.gz KAUPRNYIRXOQNL-ZXVVBBHZSA-N 1 0 397.522 4.807 50 30 GJEARO Oc1ccc2ccccc2c1/C=N/N1CC[NH+](Cc2cccc3ccccc32)CC1 ZINC000019773148 526354557 /nfs/dbraw/zinc/35/45/57/526354557.db2.gz XIWMCDOIIPVLJD-OVVQPSECSA-N 1 0 395.506 4.850 50 30 GJEARO CC(C)[C@H]1C[N@H+](C)CCN1CC(=O)Nc1c(Cl)cc(Cl)cc1Cl ZINC000328594237 527850768 /nfs/dbraw/zinc/85/07/68/527850768.db2.gz DKYWZACVNWLDKX-CQSZACIVSA-N 1 0 378.731 4.507 50 30 GJEARO O=C(C[n+]1cc(Br)cc2ccccc21)c1cccc2ccccc21 ZINC000003130020 570330152 /nfs/dbraw/zinc/33/01/52/570330152.db2.gz YYNAIFFVZYEQGW-UHFFFAOYSA-N 1 0 377.261 4.926 50 30 GJEARO Cc1ccc(N=C(N[NH+]=Cc2ccc(N(C)C)cc2)c2nc3ccccc3[nH]2)cc1 ZINC000004844593 570411216 /nfs/dbraw/zinc/41/12/16/570411216.db2.gz WCJPHLIAVUHCSC-PCLIKHOPSA-N 1 0 396.498 4.830 50 30 GJEARO C[C@@H]1[C@H](c2ccccc2)[N@@H+](C)[C@@H](c2ccccc2)[C@H](C)[C@@]1(O)C#Cc1ccccc1 ZINC000239309386 570429011 /nfs/dbraw/zinc/42/90/11/570429011.db2.gz HMVLFUWQWMPWKQ-SGASDGEISA-N 1 0 395.546 5.469 50 30 GJEARO [NH2+]=C(Nc1ccc2c(c1)OCCO2)SC(c1ccccc1)c1ccccc1 ZINC000019671944 571028246 /nfs/dbraw/zinc/02/82/46/571028246.db2.gz NOWPGEQGMJDCCL-UHFFFAOYSA-N 1 0 376.481 4.927 50 30 GJEARO N#Cc1ccc(COCC2CC[NH+](Cc3ccc(Br)cc3)CC2)cc1 ZINC000077191693 222276214 /nfs/dbraw/zinc/27/62/14/222276214.db2.gz WLHLDNPCPPPPMV-UHFFFAOYSA-N 1 0 399.332 4.750 50 30 GJEARO C=CC[N@H+]1CCc2ccc(O[C@H](CC)C(=O)NC(C)C)cc2[C@@H]1c1ccccc1 ZINC000034667424 518870993 /nfs/dbraw/zinc/87/09/93/518870993.db2.gz DTPAVRHERDWEQV-RPWUZVMVSA-N 1 0 392.543 4.502 50 30 GJEARO C=CC[N@H+]1CCc2ccc(O[C@@H](CC)C(=O)NC(C)C)cc2[C@H]1c1ccccc1 ZINC000034667425 518871411 /nfs/dbraw/zinc/87/14/11/518871411.db2.gz DTPAVRHERDWEQV-BJKOFHAPSA-N 1 0 392.543 4.502 50 30 GJEARO O=C(C[n+]1cc(-c2ccc(F)cc2)n2c1CCC2)c1ccc(Cl)c(Cl)c1 ZINC000016973028 527194661 /nfs/dbraw/zinc/19/46/61/527194661.db2.gz VXOKLZWRRITYSG-UHFFFAOYSA-N 1 0 390.265 4.718 50 30 GJEARO O=C(c1ccccc1)C(C(=O)c1ccc([N+](=O)[O-])cc1)[n+]1ccc2ccccc2c1 ZINC000004671205 527589171 /nfs/dbraw/zinc/58/91/71/527589171.db2.gz MNJILGFBGCNOGF-UHFFFAOYSA-O 1 0 397.410 4.802 50 30 GJEARO C=CC[C@@]1(O)[C@H](C)[C@H](c2ccc(Cl)cc2)[NH2+][C@H](c2ccc(Cl)cc2)[C@@H]1C ZINC000239274874 570428799 /nfs/dbraw/zinc/42/87/99/570428799.db2.gz AUYAXWJFEBJXAN-ZNBCWUEVSA-N 1 0 390.354 5.958 50 30 GJEARO CC(C)(C)[N@H+](CC#C[C@@](O)(c1ccccc1)c1cccnc1)Cc1ccccc1 ZINC000061868484 570532094 /nfs/dbraw/zinc/53/20/94/570532094.db2.gz KDFDOFVYKKKKHC-AREMUKBSSA-N 1 0 384.523 4.622 50 30 GJEARO CC(C)[C@@H]1[C@H](c2ccccc2)[NH2+][C@@H](c2ccccc2)C[C@]1(O)C#Cc1ccccc1 ZINC000239434031 570830641 /nfs/dbraw/zinc/83/06/41/570830641.db2.gz YXGCKQSCISYXIL-ZZXHUEHTSA-N 1 0 395.546 5.517 50 30 GJEARO CC[NH+](CC)CCn1c2ccccc2nc1/N=C/c1ccc(Br)cc1 ZINC000004738211 570952240 /nfs/dbraw/zinc/95/22/40/570952240.db2.gz GCVNYYKIDQRUJM-PXLXIMEGSA-N 1 0 399.336 4.891 50 30 GJEARO C[NH+](C)CCn1c2ccccc2nc1/N=C/c1ccc(OCc2ccccc2)cc1 ZINC000220968589 231030900 /nfs/dbraw/zinc/03/09/00/231030900.db2.gz VEFCJHLUEURKSU-NLRVBDNBSA-N 1 0 398.510 4.928 50 30 GJEARO CC1(C)CC(NC(=O)c2ccccc2Sc2ccccc2C#N)CC(C)(C)[NH2+]1 ZINC000014118782 221300183 /nfs/dbraw/zinc/30/01/83/221300183.db2.gz IMXJZSGOKDXEIE-UHFFFAOYSA-N 1 0 393.556 4.748 50 30 GJEARO C#CCn1c2cc(OC)ccc2cc(C[NH2+][C@@H](C)c2cccc3ccccc32)c1=O ZINC000011782809 518342013 /nfs/dbraw/zinc/34/20/13/518342013.db2.gz ZZTATJAYFOMEIM-SFHVURJKSA-N 1 0 396.490 4.647 50 30 GJEARO CCc1cccc(CC)c1NC(=O)C[n+]1cn(Cc2ccccc2)c2ccccc21 ZINC000002532610 524068170 /nfs/dbraw/zinc/06/81/70/524068170.db2.gz TWPCUIXPSIHDOU-UHFFFAOYSA-O 1 0 398.530 4.741 50 30 GJEARO C=CCn1c(SCc2cccc(Cl)c2)nnc1C1CC[NH+](CCC)CC1 ZINC000012205865 570235697 /nfs/dbraw/zinc/23/56/97/570235697.db2.gz JITLYRDWMZQLGZ-UHFFFAOYSA-N 1 0 390.984 4.999 50 30 GJEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](C[N@@H+]4CCCC[C@H]4c4cccnc4)[C@H]3C[C@@H]12 ZINC000252693186 570419893 /nfs/dbraw/zinc/41/98/93/570419893.db2.gz BQQBCCCZBJNJIU-ZNMAMXLYSA-N 1 0 394.559 4.923 50 30 biogenic GJEARO C[N@+]1(CC#CCC2(O)c3ccccc3-c3ccccc32)CC[C@@H](c2ccccc2)C1 ZINC000239415463 570429936 /nfs/dbraw/zinc/42/99/36/570429936.db2.gz UNBTXRCODKXEEN-BTYSJIOQSA-N 1 0 394.538 4.931 50 30 GJEARO C[NH+](C)Cc1ccc(CNC(=O)Nc2cccc(C#Cc3cccs3)c2)cc1 ZINC000048346132 521905028 /nfs/dbraw/zinc/90/50/28/521905028.db2.gz YYYAROMBZRBDJK-UHFFFAOYSA-N 1 0 389.524 4.531 50 30 GJEARO COc1ccc(/C(C)=N\N2CC[NH+](C3c4ccccc4-c4ccccc43)CC2)cc1 ZINC000019808726 523364589 /nfs/dbraw/zinc/36/45/89/523364589.db2.gz MTLVTBWASWKHCZ-DIBXZPPDSA-N 1 0 397.522 4.807 50 30 GJEARO COc1ccc(/C=N/CC[C@]2(c3ccccc3)C[C@@H](C)[N@H+](C)C[C@H]2C)cc1OC ZINC000004729027 523437413 /nfs/dbraw/zinc/43/74/13/523437413.db2.gz CUJQKPIQOCCCCD-UKHVQANPSA-N 1 0 394.559 4.811 50 30 GJEARO COc1ccc(SCCc2ccc(C)[n+](CC(=O)c3ccccc3)c2)cc1 ZINC000002762974 525105913 /nfs/dbraw/zinc/10/59/13/525105913.db2.gz GILPFMXCNLJKBL-UHFFFAOYSA-N 1 0 378.517 4.509 50 30 GJEARO N#Cc1c(Cl)nc(NCc2ccccc2)c2c1CCN(Cc1ccccc1)C2 ZINC000033538219 570370180 /nfs/dbraw/zinc/37/01/80/570370180.db2.gz JRQDPBATTJDLTH-UHFFFAOYSA-N 1 0 388.902 4.777 50 30 GJEARO CCCCc1c(C)c(C#N)c2nc3ccccc3n2c1NCC[NH+](CC)CC ZINC000004995113 570391582 /nfs/dbraw/zinc/39/15/82/570391582.db2.gz FAUOPBBYADQKFS-UHFFFAOYSA-N 1 0 377.536 4.764 50 30 GJEARO C=CCOc1ccccc1C[N@@H+]1CC[C@H]2[C@H](CCC(=O)N2CC2CCCCC2)C1 ZINC000299764529 570652709 /nfs/dbraw/zinc/65/27/09/570652709.db2.gz AGBOHBSHMMKOGB-GGAORHGYSA-N 1 0 396.575 4.645 50 30 GJEARO C=CCC[C@H](O)C[N@@H+](Cc1cccc(Cl)c1)C[C@H]1CC(c2ccccc2)=NO1 ZINC000104984811 570911025 /nfs/dbraw/zinc/91/10/25/570911025.db2.gz JIFSTXDQNPYMDJ-FCHUYYIVSA-N 1 0 398.934 4.662 50 30 GJEARO CCOc1ccc(C(=O)[C@H](C)[n+]2cc(-c3ccc(Cl)cc3)n3c2CCC3)cc1 ZINC000013787633 520923709 /nfs/dbraw/zinc/92/37/09/520923709.db2.gz LYTVVHMDXXLODL-INIZCTEOSA-N 1 0 395.910 4.885 50 30 GJEARO CSc1ccc(/C=N/N2CC[NH+](Cc3cccc4ccccc43)CC2)cc1 ZINC000019594647 525952293 /nfs/dbraw/zinc/95/22/93/525952293.db2.gz ICZXIAJMKQJUCO-JJIBRWJFSA-N 1 0 375.541 4.713 50 30 GJEARO C=CCOc1ccccc1C[NH2+][C@H](C)c1cnn(-c2ccc(F)cc2F)c1C ZINC000012090415 570235019 /nfs/dbraw/zinc/23/50/19/570235019.db2.gz YNRFBPQDRNCSIS-OAHLLOKOSA-N 1 0 383.442 4.875 50 30 GJEARO N#Cc1ccc(C[NH+]2CCC3(C[C@H]3c3nnc(-c4ccccc4)o3)CC2)c(F)c1 ZINC000071889681 570271005 /nfs/dbraw/zinc/27/10/05/570271005.db2.gz YSTKRPPPNNKZSY-IBGZPJMESA-N 1 0 388.446 4.517 50 30 GJEARO CCN(CC)c1ccc2cc(/C(C)=N/Nc3ccc([N+](=O)[O-])cc3)c(=[NH2+])oc2c1 ZINC000004750866 570402777 /nfs/dbraw/zinc/40/27/77/570402777.db2.gz YAZHWPNXPITMJD-CFPWHSAVSA-N 1 0 393.447 4.503 50 30 GJEARO O=[N+]([O-])c1ccc(-c2nn(-c3ccccc3)cc2C[N+](=O)c2ccccc2)cc1 ZINC000005685260 570451362 /nfs/dbraw/zinc/45/13/62/570451362.db2.gz ACHWFOMAXJIBGR-XYGWBWBKSA-N 1 0 384.395 4.708 50 30 GJEARO Cc1ccccc1[C@](C#N)(CCC[NH2+]C[C@@H]1COc2ccccc2O1)C(C)C ZINC000005885507 570460121 /nfs/dbraw/zinc/46/01/21/570460121.db2.gz PGNORGQTVBRAQN-YKSBVNFPSA-N 1 0 378.516 4.622 50 30 GJEARO C=CCc1cccc(/C=N/c2nc3ccccc3n2CC[NH+]2CCCCC2)c1O ZINC000000722100 212178168 /nfs/dbraw/zinc/17/81/68/212178168.db2.gz CQNFWUZKFZGQNU-XIEYBQDHSA-N 1 0 388.515 4.707 50 30 GJEARO OC(CC#CC[N@@H+]1CC[C@@H](c2ccccc2)C1)(c1ccccc1)c1ccccc1 ZINC000001809690 212101134 /nfs/dbraw/zinc/10/11/34/212101134.db2.gz WVMZKWJXFUPLNC-XMMPIXPASA-N 1 0 381.519 4.806 50 30 GJEARO C=C(C)Cc1c(C)c(C#N)c2nc3ccccc3n2c1NCCC[NH+](CC)CC ZINC000004674992 206228183 /nfs/dbraw/zinc/22/81/83/206228183.db2.gz MTDJLYRNZKODDY-UHFFFAOYSA-N 1 0 389.547 4.930 50 30 GJEARO N#CC1(c2ccccc2)CCC([NH2+]Cc2cc(Cl)c3c(c2)OCCCO3)CC1 ZINC000008429070 206751757 /nfs/dbraw/zinc/75/17/57/206751757.db2.gz SRJYBNGDNUNTMG-UHFFFAOYSA-N 1 0 396.918 4.995 50 30 GJEARO COc1ccccc1N1CC[NH+](Cc2ccc(-c3ccccc3C#N)cc2)CC1 ZINC000014855705 207030847 /nfs/dbraw/zinc/03/08/47/207030847.db2.gz DJEATMJSDLMKJZ-UHFFFAOYSA-N 1 0 383.495 4.556 50 30 GJEARO CC1(C)CC(=O)C2=C(C1)[NH+]=C1Nc3ccccc3N1[C@H]2c1cccc([N+](=O)[O-])c1 ZINC000009378961 520256056 /nfs/dbraw/zinc/25/60/56/520256056.db2.gz IWIWKVINOMJLJY-FQEVSTJZSA-N 1 0 388.427 4.581 50 30 GJEARO COc1cccc(-c2cc[n+](CC(=O)c3ccc(-c4ccccc4)cc3)cn2)c1 ZINC000005671137 525711134 /nfs/dbraw/zinc/71/11/34/525711134.db2.gz RGSGONMCIQTJSH-UHFFFAOYSA-N 1 0 381.455 4.595 50 30 GJEARO FC(F)(F)c1cnc(N=NC2CC[NH+](Cc3ccccc3)CC2)c(Cl)c1 ZINC000004863906 570350580 /nfs/dbraw/zinc/35/05/80/570350580.db2.gz ZLSJBHGCZLTDLZ-UHFFFAOYSA-N 1 0 382.817 4.818 50 30 GJEARO C=CC[C@H]1C=C(C)C[C@H](CC=C)[N@H+]1C[C@H](O)C(F)(F)C(F)(F)C(F)(F)F ZINC000005482636 570441702 /nfs/dbraw/zinc/44/17/02/570441702.db2.gz HEGHOPOVQNLTNF-IHRRRGAJSA-N 1 0 389.355 4.722 50 30 GJEARO Cc1sc[n+](CC(=O)c2ccc(-c3ccc(Br)cc3)cc2)c1C ZINC000253470640 570483741 /nfs/dbraw/zinc/48/37/41/570483741.db2.gz TVDKJDNAORITFN-UHFFFAOYSA-N 1 0 387.322 4.965 50 30 GJEARO CC(C)(C)[N@H+](CC#C[C@](O)(c1ccccc1)c1cccnc1)Cc1ccccc1 ZINC000061868485 570532248 /nfs/dbraw/zinc/53/22/48/570532248.db2.gz KDFDOFVYKKKKHC-SANMLTNESA-N 1 0 384.523 4.622 50 30 GJEARO CCC[C@@H]1[C@H](c2ccccc2)[NH2+][C@@H](c2ccccc2)C[C@]1(O)C#Cc1ccccc1 ZINC000239338862 570828411 /nfs/dbraw/zinc/82/84/11/570828411.db2.gz LIEJILKXNSLXJY-ZZXHUEHTSA-N 1 0 395.546 5.661 50 30 GJEARO CC=C1C[N@+]2(C)CC[C@]34c5ccccc5N=C3C(=C[NH2+]Nc3ccccc3)[C@H]1C[C@@H]42 ZINC000253390455 717165855 /nfs/dbraw/zinc/16/58/55/717165855.db2.gz KZDYDLFVHMLGCE-JVGCIMAFSA-N 1 0 397.546 4.901 50 30 GJEARO OC1(CC#CC[N@@H+]2CC[C@@H](c3ccccc3)C2)c2ccccc2-c2ccccc21 ZINC000002272402 212100866 /nfs/dbraw/zinc/10/08/66/212100866.db2.gz WSCZYPIZXWKJGE-JOCHJYFZSA-N 1 0 379.503 4.786 50 30 GJEARO CC(C)c1ccc(N[C@@H]2CCC[N@H+](Cc3ccc(C#CCCO)cc3)C2)cc1 ZINC000012304572 221178040 /nfs/dbraw/zinc/17/80/40/221178040.db2.gz CCQRPIOCKSGZNH-RUZDIDTESA-N 1 0 376.544 4.620 50 30 GJEARO CC(C)[C@@H]([NH2+]CC(=O)Nc1ccc(C#N)c(Cl)c1)c1ccc(Cl)cc1 ZINC000012905091 221243699 /nfs/dbraw/zinc/24/36/99/221243699.db2.gz RZDNEQNBGYTUHE-LJQANCHMSA-N 1 0 376.287 4.790 50 30 GJEARO C/C(=N\N1CC[NH+](C2c3ccccc3-c3ccccc32)CC1)c1ccc(O)cc1 ZINC000019867072 518459999 /nfs/dbraw/zinc/45/99/99/518459999.db2.gz LPEYTAJPKBARRB-NLRVBDNBSA-N 1 0 383.495 4.504 50 30 GJEARO C=CCCC(=O)N(Cc1cccnc1)CC1CC[NH+](Cc2ccccc2C)CC1 ZINC000012460173 570237579 /nfs/dbraw/zinc/23/75/79/570237579.db2.gz NQHGFUHJZVEKII-UHFFFAOYSA-N 1 0 391.559 4.597 50 30 GJEARO N#Cc1ccc(C[NH+]2CCC3(C[C@H]3c3nnc(-c4cccc(F)c4)o3)CC2)cc1 ZINC000071890586 570275742 /nfs/dbraw/zinc/27/57/42/570275742.db2.gz FWRQKXUXKMOFHJ-FQEVSTJZSA-N 1 0 388.446 4.517 50 30 GJEARO Clc1ccccc1C=NN1CC[NH+](C2c3ccccc3-c3ccccc32)CC1 ZINC000239159570 570428279 /nfs/dbraw/zinc/42/82/79/570428279.db2.gz MJISSXIFFMUCTA-UHFFFAOYSA-N 1 0 387.914 5.062 50 30 GJEARO CCOc1ccc(/C=N/N2CC[NH+](C3c4ccccc4-c4ccccc43)CC2)cc1 ZINC000019682319 571028230 /nfs/dbraw/zinc/02/82/30/571028230.db2.gz QAZRRJNMWIJOBL-ZXVVBBHZSA-N 1 0 397.522 4.807 50 30 GJEARO C=CC[NH+](CC=C)Cc1c2c(ccc1O)oc(C)c2C(=O)NCc1ccccc1 ZINC000005182774 206228404 /nfs/dbraw/zinc/22/84/04/206228404.db2.gz IIPSENSUYJOBKO-UHFFFAOYSA-N 1 0 390.483 4.551 50 30 GJEARO C#CCn1c(=O)c(C[N@H+]2CC=C(c3ccccc3)CC2)cc2ccc(Cl)cc21 ZINC000012150654 206245502 /nfs/dbraw/zinc/24/55/02/206245502.db2.gz XJEWXWPFGIFTPN-UHFFFAOYSA-N 1 0 388.898 4.577 50 30 GJEARO OC1(CC#CC[N@@H+]2CC[C@H](c3ccccc3)C2)c2ccccc2-c2ccccc21 ZINC000002272401 206249801 /nfs/dbraw/zinc/24/98/01/206249801.db2.gz WSCZYPIZXWKJGE-QFIPXVFZSA-N 1 0 379.503 4.786 50 30 GJEARO CCCCCCCC(=O)Oc1c(C)cc(OC[C@@H](O)C[NH2+]C(C)C)c(C)c1C ZINC000100720058 519967280 /nfs/dbraw/zinc/96/72/80/519967280.db2.gz VPNXMYSVFWSNRG-FQEVSTJZSA-N 1 0 393.568 4.615 50 30 GJEARO COc1ccc(/C=N/CC[C@]2(c3ccccc3)C[C@@H](C)[N@H+](C)C[C@@H]2C)cc1OC ZINC000013510135 523438526 /nfs/dbraw/zinc/43/85/26/523438526.db2.gz CUJQKPIQOCCCCD-QULNXHQNSA-N 1 0 394.559 4.811 50 30 GJEARO COc1ccc(CC[N@H+](C)CCC[C@](C)(C#N)c2ccccc2C)cc1OC ZINC000005712021 523940402 /nfs/dbraw/zinc/94/04/02/523940402.db2.gz IPQKKTQVIYRCQT-XMMPIXPASA-N 1 0 380.532 4.748 50 30 GJEARO COc1ccccc1/C=C/C=N/N1CC[NH+](Cc2cccc3ccccc32)CC1 ZINC000019772958 524316368 /nfs/dbraw/zinc/31/63/68/524316368.db2.gz YDFGHELXEJKWAC-QTVPBASASA-N 1 0 385.511 4.665 50 30 GJEARO Fc1cccc(Cl)c1/C=N/N1CC[NH+](Cc2cccc3ccccc32)CC1 ZINC000019594641 526389254 /nfs/dbraw/zinc/38/92/54/526389254.db2.gz WUHLCTULEQSTAZ-MFKUBSTISA-N 1 0 381.882 4.784 50 30 GJEARO O=C(C[n+]1ccc(C(=O)c2ccccc2)cc1)c1ccc(-c2ccccc2)cc1 ZINC000003062896 527196124 /nfs/dbraw/zinc/19/61/24/527196124.db2.gz HWDZJWANFOLZJF-UHFFFAOYSA-N 1 0 378.451 4.755 50 30 GJEARO COc1ccc(C(=O)C(C(=S)Nc2cccc(C)c2)[n+]2cccc(C)c2)cc1 ZINC000006401351 570299600 /nfs/dbraw/zinc/29/96/00/570299600.db2.gz JWLWVRVIICUQTR-UHFFFAOYSA-O 1 0 391.516 4.650 50 30 GJEARO Cc1ccc(C(=[NH2+])NOC(=O)c2cc(-c3ccccc3)nc3ccccc32)cc1 ZINC000004845519 570411603 /nfs/dbraw/zinc/41/16/03/570411603.db2.gz COJSTBFWIRHRKP-UHFFFAOYSA-N 1 0 381.435 4.688 50 30 GJEARO C[C@@H]1[C@H](c2ccccc2)[N@H+](C)[C@H](c2ccccc2)[C@@H](C)[C@@]1(O)C#Cc1ccccc1 ZINC000239309385 570429091 /nfs/dbraw/zinc/42/90/91/570429091.db2.gz HMVLFUWQWMPWKQ-HAEHXTKPSA-N 1 0 395.546 5.469 50 30 GJEARO O=C(C[n+]1cccc(NC(=O)c2ccccc2)c1)c1ccc(-c2ccccc2)cc1 ZINC000001880388 570461563 /nfs/dbraw/zinc/46/15/63/570461563.db2.gz DLOYXHGXSRAXKJ-UHFFFAOYSA-O 1 0 393.466 4.776 50 30 GJEARO Cc1ccc([C@H](CCCC#N)[NH2+][C@H]2CCN(C(=O)CCc3ccccc3)C2)cc1 ZINC000225566506 570588801 /nfs/dbraw/zinc/58/88/01/570588801.db2.gz XABYANDXPZVOIM-ZEQRLZLVSA-N 1 0 389.543 4.553 50 30 GJEARO Cc1ccc([C@@H](CCCC#N)[NH2+][C@H]2CCN(C(=O)CCc3ccccc3)C2)cc1 ZINC000225566535 570588854 /nfs/dbraw/zinc/58/88/54/570588854.db2.gz XABYANDXPZVOIM-BJKOFHAPSA-N 1 0 389.543 4.553 50 30 GJEARO C=C(C)CNC(=O)c1ccc(OC2CC[NH+](CC(C)(C)C)CC2)c(Cl)c1 ZINC000012577200 518607055 /nfs/dbraw/zinc/60/70/55/518607055.db2.gz PMFHBXSFFDOLGC-UHFFFAOYSA-N 1 0 378.944 4.535 50 30 GJEARO C=CC[N@H+]1CCc2ccc(O[C@H](CC)C(=O)NC(C)C)cc2[C@H]1c1ccccc1 ZINC000034667426 518870383 /nfs/dbraw/zinc/87/03/83/518870383.db2.gz DTPAVRHERDWEQV-DNQXCXABSA-N 1 0 392.543 4.502 50 30 GJEARO CCOc1cccc(/C=N/N2CC[NH+](C3c4ccccc4-c4ccccc43)CC2)c1 ZINC000019861264 521314932 /nfs/dbraw/zinc/31/49/32/521314932.db2.gz BPDMYVTUWGEGHQ-ZXVVBBHZSA-N 1 0 397.522 4.807 50 30 GJEARO C[N@+]1(CC#CCC2(O)c3ccccc3-c3ccccc32)CC[C@H](c2ccccc2)C1 ZINC000239415464 525358398 /nfs/dbraw/zinc/35/83/98/525358398.db2.gz UNBTXRCODKXEEN-IADCTJSHSA-N 1 0 394.538 4.931 50 30 GJEARO O=C(C[n+]1ccc(C=Cc2ccccc2)cc1)c1ccc(Br)cc1 ZINC000003130711 570330028 /nfs/dbraw/zinc/33/00/28/570330028.db2.gz OMKMQSNZCLEYDF-VOTSOKGWSA-N 1 0 379.277 4.790 50 30 GJEARO Cc1ccc(Cc2c(C)c(C#N)c3nc4ccccc4n3c2NCC[NH+](C)C)cc1 ZINC000005454969 570597256 /nfs/dbraw/zinc/59/72/56/570597256.db2.gz QQRBOAZAOPOGLZ-UHFFFAOYSA-N 1 0 397.526 4.540 50 30 GJEARO CC[NH+](CC)CCCNc1cc(C(F)(F)F)c(C#N)c2nc3ccccc3n21 ZINC000004674079 220745234 /nfs/dbraw/zinc/74/52/34/220745234.db2.gz QNAGZQHUKLXZAC-UHFFFAOYSA-N 1 0 389.425 4.522 50 30 GJEARO CC(C)c1ccccc1NC(=O)C[n+]1cn(Cc2ccccc2)c2ccccc21 ZINC000005607324 519845403 /nfs/dbraw/zinc/84/54/03/519845403.db2.gz BLUUTKTYSFEGJB-UHFFFAOYSA-O 1 0 384.503 4.739 50 30 GJEARO CCCCCCCCCCOC(=O)C[n+]1cccc(C(=O)Nc2ccccc2)c1 ZINC000100857684 520020298 /nfs/dbraw/zinc/02/02/98/520020298.db2.gz RVUOCZXYBSHAFK-UHFFFAOYSA-O 1 0 397.539 4.910 50 30 GJEARO Cc1cc[n+](CC(=O)c2ccc(NC(=O)c3ccccc3)cc2)c2ccccc12 ZINC000002848886 570308336 /nfs/dbraw/zinc/30/83/36/570308336.db2.gz GANNHRXAFCPGPL-UHFFFAOYSA-O 1 0 381.455 4.571 50 30 GJEARO C[NH+](C)[C@@H](CNc1oc(-c2cccnc2)nc1C#N)c1ccc(C(C)(C)C)cc1 ZINC000035672479 570411878 /nfs/dbraw/zinc/41/18/78/570411878.db2.gz NFMZGXURXRYRMV-FQEVSTJZSA-N 1 0 389.503 4.621 50 30 GJEARO C[N@H+](Cc1ccccc1NCC(=O)NC1(C#N)CCCCCC1)C1CCCCC1 ZINC000032906656 570905218 /nfs/dbraw/zinc/90/52/18/570905218.db2.gz JGCJWCWITTYDCO-UHFFFAOYSA-N 1 0 396.579 4.596 50 30 GJEARO CC(C)(C#CC(O)(c1ccccc1)c1ccccc1)[N+](C)(C)Cc1ccccc1 ZINC000004811982 206227421 /nfs/dbraw/zinc/22/74/21/206227421.db2.gz FSPLAVALOOLFEL-UHFFFAOYSA-N 1 0 384.543 4.981 50 30 GJEARO N#Cc1nc(-c2cccs2)oc1NC[C@@H](c1cccs1)[NH+]1CCCCC1 ZINC000027792982 207329601 /nfs/dbraw/zinc/32/96/01/207329601.db2.gz PVCRVMBUMQGTNI-HNNXBMFYSA-N 1 0 384.530 4.975 50 30 GJEARO CC1(C)CC(=O)C2=C(C1)NC(Nc1nc3ccccc3o1)=NC21CCCCC1 ZINC000018212796 221390592 /nfs/dbraw/zinc/39/05/92/221390592.db2.gz GFPQQSNHDLDFLL-UHFFFAOYSA-N 1 0 378.476 4.545 50 30 aggregator GJEARO C#CC[N@@H+](Cc1nc(-c2ccc(OC)c(C)c2OC)oc1C)C1CCCCC1 ZINC000020908767 518261974 /nfs/dbraw/zinc/26/19/74/518261974.db2.gz ZRMGZRGNKIHLOZ-UHFFFAOYSA-N 1 0 382.504 4.744 50 30 GJEARO CCCCCCCCCCCC[NH2+][C@H]1CC(=O)N(c2ccc(OC)cc2)C1=O ZINC000097952111 520009573 /nfs/dbraw/zinc/00/95/73/520009573.db2.gz CTGVDGAJAUCSOP-NRFANRHFSA-N 1 0 388.552 4.838 50 30 GJEARO COc1ccc(CC[N@H+](C)CCC[C@@](C)(C#N)c2ccccc2C)cc1OC ZINC000005711982 523939104 /nfs/dbraw/zinc/93/91/04/523939104.db2.gz IPQKKTQVIYRCQT-DEOSSOPVSA-N 1 0 380.532 4.748 50 30 GJEARO C=CCOc1ccccc1C[NH2+][C@@H](C)c1cnn(-c2ccc(F)cc2F)c1C ZINC000012090421 570235102 /nfs/dbraw/zinc/23/51/02/570235102.db2.gz YNRFBPQDRNCSIS-HNNXBMFYSA-N 1 0 383.442 4.875 50 30 GJEARO C=C(C)CC[C@H](C)[NH+]1CCC(Oc2ccc(C(=O)N3CCCCC3)cc2)CC1 ZINC000020166104 570282689 /nfs/dbraw/zinc/28/26/89/570282689.db2.gz FEPCICBIFMHFJR-FQEVSTJZSA-N 1 0 384.564 4.901 50 30 GJEARO C[C@@H](c1ccc(-n2cncn2)cc1)[N@H+](C)Cc1ccc(-c2ccccc2C#N)cc1 ZINC000023627164 570328497 /nfs/dbraw/zinc/32/84/97/570328497.db2.gz ZOJDKNNOPHVQBB-IBGZPJMESA-N 1 0 393.494 4.999 50 30 GJEARO C=CC[C@@]1(O)[C@H](C)[C@H](c2ccc(Cl)cc2)[NH2+][C@@H](c2ccc(Cl)cc2)[C@@H]1C ZINC000239274872 570428843 /nfs/dbraw/zinc/42/88/43/570428843.db2.gz AUYAXWJFEBJXAN-BKGPBQDESA-N 1 0 390.354 5.958 50 30 GJEARO C=CCSc1ccccc1NC(=O)CNC1(c2nc(C)cs2)CCCC1 ZINC000072308885 570529037 /nfs/dbraw/zinc/52/90/37/570529037.db2.gz MSEVIXDZNGTKMZ-UHFFFAOYSA-N 1 0 387.574 4.727 50 30 GJEARO CC1(C)Cc2c(C#N)c(NC(=O)c3nc4ccccc4s3)sc2C(C)(C)[NH2+]1 ZINC000004275309 571040629 /nfs/dbraw/zinc/04/06/29/571040629.db2.gz IHJLHXXWYXKUDA-UHFFFAOYSA-N 1 0 396.541 4.641 50 30 GJEARO CC[N+](CC)(CC)CC(=O)c1cc(C)n(-c2ccc(Br)cc2)c1C ZINC000003368796 717095305 /nfs/dbraw/zinc/09/53/05/717095305.db2.gz DZLMRGOULOHMGF-UHFFFAOYSA-N 1 0 392.361 4.916 50 30 GJEARO C[C@H](C(=O)Nc1ccccc1Cl)N1CCN(c2cc[nH+]c3ccccc32)CC1 ZINC000328593657 231046035 /nfs/dbraw/zinc/04/60/35/231046035.db2.gz UETZCGVLTJTDDI-MRXNPFEDSA-N 1 0 394.906 4.687 50 30 GJEARO N#Cc1ccc(N2CC[NH+](Cc3ccc(-c4ccccc4Cl)s3)CC2)nc1 ZINC000012887207 221241598 /nfs/dbraw/zinc/24/15/98/221241598.db2.gz LOJPFUZXJKRBRV-UHFFFAOYSA-N 1 0 394.931 4.657 50 30 GJEARO CCCC[N@H+](C)C[C@@H](O)Cn1cc(/C=C/C(=O)c2ccccc2)c2ccccc21 ZINC000004116445 520415349 /nfs/dbraw/zinc/41/53/49/520415349.db2.gz GWEHFYMAEAZCBW-JXVRESAISA-N 1 0 390.527 4.630 50 30 GJEARO COc1ccccc1-c1cc[n+](CC(=O)c2ccc(-c3ccccc3)cc2)cn1 ZINC000005671299 524270406 /nfs/dbraw/zinc/27/04/06/524270406.db2.gz NEQLLNROLBDLIS-UHFFFAOYSA-N 1 0 381.455 4.595 50 30 GJEARO O=C(C[n+]1cc(-c2ccc(F)cc2)n2c1CCC2)c1ccc(Cl)cc1Cl ZINC000013769762 527194416 /nfs/dbraw/zinc/19/44/16/527194416.db2.gz AVAGLBOQQLWZOT-UHFFFAOYSA-N 1 0 390.265 4.718 50 30 GJEARO CSc1ccc(C=NN2CC[NH+](C3c4ccccc4-c4ccccc43)CC2)cc1 ZINC000239235916 570428566 /nfs/dbraw/zinc/42/85/66/570428566.db2.gz WZCWFYFPLITGMZ-UHFFFAOYSA-N 1 0 399.563 5.130 50 30 GJEARO Cc1cc(C#N)ccc1-c1ccc(C(=O)N2CCC[N@@H+](C3CCCC3)CC2)cc1 ZINC000584895695 570892747 /nfs/dbraw/zinc/89/27/47/570892747.db2.gz PEKPXDRTXDWMIS-UHFFFAOYSA-N 1 0 387.527 4.624 50 30 GJEARO COc1cccc(C(C)=NN2CC[NH+](C3c4ccccc4-c4ccccc43)CC2)c1 ZINC000252616463 571018289 /nfs/dbraw/zinc/01/82/89/571018289.db2.gz KAUPRNYIRXOQNL-UHFFFAOYSA-N 1 0 397.522 4.807 50 30 GJEARO CC/C(=N\N1CC[NH+](C2c3ccccc3-c3ccccc32)CC1)c1ccc(O)cc1 ZINC000019808254 520179921 /nfs/dbraw/zinc/17/99/21/520179921.db2.gz YSRONMBYTVPWRR-IMVLJIQESA-N 1 0 397.522 4.894 50 30 GJEARO CN(C)c1ccc(C[N+](=O)c2ccc(-c3nc(-c4ccccc4)no3)cc2)cc1 ZINC000080343870 522138773 /nfs/dbraw/zinc/13/87/73/522138773.db2.gz OQBLZLMTJRSEMG-JVWAILMASA-N 1 0 384.439 4.731 50 30 GJEARO C=C(C)CC[C@@H](C)[NH+]1CCC(Oc2ccc(C(=O)N3CCCCC3)cc2)CC1 ZINC000020166105 570283374 /nfs/dbraw/zinc/28/33/74/570283374.db2.gz FEPCICBIFMHFJR-HXUWFJFHSA-N 1 0 384.564 4.901 50 30 GJEARO CC(C)(Oc1ccc(Cl)cc1)C(=O)ONC(=[NH2+])Cc1cccc2ccccc21 ZINC000004685161 570392809 /nfs/dbraw/zinc/39/28/09/570392809.db2.gz NPBMGINKLHDONJ-UHFFFAOYSA-N 1 0 396.874 4.709 50 30 GJEARO C[C@@H]1[C@H](c2ccccc2)[NH2+][C@H](c2ccccc2)[C@H](C)[C@@]1(O)C#Cc1ccccc1 ZINC000239328913 570429374 /nfs/dbraw/zinc/42/93/74/570429374.db2.gz JVERHSPATOGMGT-YWBOCLLSSA-N 1 0 381.519 5.127 50 30 GJEARO C=C[C@@H]1C[N@+]2(Cc3ccccc3)CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccccc21 ZINC000245224144 570434329 /nfs/dbraw/zinc/43/43/29/570434329.db2.gz RTHFVUKMXCJYPA-VQGLIEEKSA-N 1 0 385.531 4.880 50 30 GJEARO CC1(C)SC(=S)N(Cc2ccccc2)[C@H]1[N+](=O)Cc1ccc(Cl)cc1 ZINC000003084777 570502754 /nfs/dbraw/zinc/50/27/54/570502754.db2.gz FHLFGOVDOSXRQJ-RIWZNOJBSA-N 1 0 390.961 4.908 50 30 GJEARO C#CCOc1ccc(C[NH2+][C@H](C)c2ccc(Br)cc2)cc1OCC ZINC000039976530 570907904 /nfs/dbraw/zinc/90/79/04/570907904.db2.gz UIBKECNEEJVULV-OAHLLOKOSA-N 1 0 388.305 4.711 50 30 GJEARO C=CC[NH+](CC=C)Cc1c2c(ccc1O)oc(C)c2C(=O)NC1CCCCC1 ZINC000005182773 212081196 /nfs/dbraw/zinc/08/11/96/212081196.db2.gz MGUBOPIKLOUZAO-UHFFFAOYSA-N 1 0 382.504 4.683 50 30 GJEARO Cc1ccc(-c2nc(C#N)c(NC[C@@H](c3cccs3)[NH+]3CCCC3)o2)cc1 ZINC000027990969 207333486 /nfs/dbraw/zinc/33/34/86/207333486.db2.gz PPRGATJBAYTAAZ-SFHVURJKSA-N 1 0 378.501 4.832 50 30 GJEARO C[N@H+](CCC(=O)Nc1sc2c(c1C#N)CCCC2)[C@@H]1CCCc2ccccc21 ZINC000007911964 221016192 /nfs/dbraw/zinc/01/61/92/221016192.db2.gz SMUZIIKHQMKHLD-HXUWFJFHSA-N 1 0 393.556 4.837 50 30 GJEARO CCCCCCCC(=O)Oc1c(C)cc(OC[C@H](O)C[NH2+]C(C)C)c(C)c1C ZINC000100720056 519966729 /nfs/dbraw/zinc/96/67/29/519966729.db2.gz VPNXMYSVFWSNRG-HXUWFJFHSA-N 1 0 393.568 4.615 50 30 GJEARO CCc1ccc(/C=N/N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)cc1 ZINC000019848779 523873059 /nfs/dbraw/zinc/87/30/59/523873059.db2.gz AZNGWDOXAZNZDK-SZXQPVLSSA-N 1 0 383.539 4.990 50 30 GJEARO C(=NN1CC[NH+](C2c3ccccc3-c3ccccc32)CC1)c1c[nH]c2ccccc12 ZINC000238882223 570427413 /nfs/dbraw/zinc/42/74/13/570427413.db2.gz CTKVQQDTOWYBLG-UHFFFAOYSA-N 1 0 392.506 4.889 50 30 GJEARO N#Cc1c(NC(=O)CC[NH2+][C@H]2CCCc3ccccc32)sc2c1CCCCC2 ZINC000006510194 206652807 /nfs/dbraw/zinc/65/28/07/206652807.db2.gz JSLAMBISHPPJAL-FQEVSTJZSA-N 1 0 393.556 4.884 50 30 GJEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](C[NH2+]CCc4c[nH]c5ccccc45)[C@H]3C[C@H]12 ZINC000012659796 518661699 /nfs/dbraw/zinc/66/16/99/518661699.db2.gz GSEQLMIKUZMKEZ-FIXGDMNTSA-N 1 0 392.543 4.614 50 30 biogenic GJEARO CCc1ccc(C=NN2CC[NH+](C3c4ccccc4-c4ccccc43)CC2)cc1 ZINC000252394267 523902543 /nfs/dbraw/zinc/90/25/43/523902543.db2.gz CXDIUIRQUAIBBM-UHFFFAOYSA-N 1 0 381.523 4.971 50 30 GJEARO C=C(C)[C@@H]1CC=C(C[NH+]2CCC(n3nccc3NC(=O)C(C)(C)C)CC2)CC1 ZINC000015062748 570246772 /nfs/dbraw/zinc/24/67/72/570246772.db2.gz QOXLDWSWINSZGR-LJQANCHMSA-N 1 0 384.568 4.807 50 30 GJEARO C=CC[C@@H]1C=C(C)C[C@H](CC=C)[N@H+]1C[C@H](O)C(F)(F)C(F)(F)C(F)(F)F ZINC000101160322 570281479 /nfs/dbraw/zinc/28/14/79/570281479.db2.gz HEGHOPOVQNLTNF-RDBSUJKOSA-N 1 0 389.355 4.722 50 30 GJEARO C[NH+](C)[C@H](CNc1oc(-c2cccnc2)nc1C#N)c1ccc(C(C)(C)C)cc1 ZINC000035672475 570411843 /nfs/dbraw/zinc/41/18/43/570411843.db2.gz NFMZGXURXRYRMV-HXUWFJFHSA-N 1 0 389.503 4.621 50 30 GJEARO C=CCC[C@H](O)C[N@@H+](Cc1cccc(Cl)c1)C[C@@H]1CC(c2ccccc2)=NO1 ZINC000036147171 570549132 /nfs/dbraw/zinc/54/91/32/570549132.db2.gz JIFSTXDQNPYMDJ-VXKWHMMOSA-N 1 0 398.934 4.662 50 30 GJEARO CCCC[N@H+](C)C[C@@H](O)Cn1cc(/C=C\C(=O)c2cccs2)c2ccccc21 ZINC000169616036 570559001 /nfs/dbraw/zinc/55/90/01/570559001.db2.gz SALBKFMJBBCCIC-YAINUAMHSA-N 1 0 396.556 4.692 50 30 GJEARO CSc1ccc(C[N+](=O)[C@H]2N(c3ccccc3)C(=S)SC2(C)C)cc1 ZINC000001436880 206382342 /nfs/dbraw/zinc/38/23/42/206382342.db2.gz RBKNLYPKUHFZEF-IZQLPPHKSA-N 1 0 388.583 4.981 50 30 GJEARO COc1cc2cc[n+](Cc3ccc(-c4ccccc4C#N)cc3)cc2cc1OC ZINC000096997872 208334696 /nfs/dbraw/zinc/33/46/96/208334696.db2.gz ZTDPPYWNCWEXFM-UHFFFAOYSA-N 1 0 381.455 4.731 50 30 GJEARO N#Cc1ccc(C[NH+]2CCC3(C[C@@H]3c3nnc(-c4ccccc4)o3)CC2)c(F)c1 ZINC000071889682 222199078 /nfs/dbraw/zinc/19/90/78/222199078.db2.gz YSTKRPPPNNKZSY-LJQANCHMSA-N 1 0 388.446 4.517 50 30 GJEARO CCCC[N@H+](C)C[C@H](O)Cn1cc(/C=C\C(=O)c2cccs2)c2ccccc21 ZINC000096498766 520418160 /nfs/dbraw/zinc/41/81/60/520418160.db2.gz SALBKFMJBBCCIC-JZHDPFOFSA-N 1 0 396.556 4.692 50 30 GJEARO CC=C1C[N@@H+]2CC[C@]34c5ccccc5N=C3C(=C[NH2+]Nc3ccccc3)[C@H]1C[C@H]24 ZINC000043766970 570964566 /nfs/dbraw/zinc/96/45/66/570964566.db2.gz OJZNJHNPLYYHOW-FJYMHRLNSA-N 1 0 382.511 4.756 50 30 GJEARO