smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CN(C)S(=O)(=O)N1CCC2(CC1)C[N@H+](Cc1cccc(O)c1)CCO2 ZINC000828925173 836547984 /nfs/dbraw/zinc/54/79/84/836547984.db2.gz QKQOPDZNTIZTGZ-UHFFFAOYSA-N 1 2 369.487 0.865 50 0 FCAALO CN(C)S(=O)(=O)N1CCC2(CC1)C[N@@H+](Cc1cccc(O)c1)CCO2 ZINC000828925173 836547990 /nfs/dbraw/zinc/54/79/90/836547990.db2.gz QKQOPDZNTIZTGZ-UHFFFAOYSA-N 1 2 369.487 0.865 50 0 FCAALO CC(C)[C@H]1C(=O)NCC[N@H+]1CCN(Cc1ccccc1)S(C)(=O)=O ZINC000192015999 209292801 /nfs/dbraw/zinc/29/28/01/209292801.db2.gz OURKOEKBYBMZOF-INIZCTEOSA-N 1 2 353.488 0.905 50 0 FCAALO CC(C)[C@H]1C(=O)NCC[N@@H+]1CCN(Cc1ccccc1)S(C)(=O)=O ZINC000192015999 209292803 /nfs/dbraw/zinc/29/28/03/209292803.db2.gz OURKOEKBYBMZOF-INIZCTEOSA-N 1 2 353.488 0.905 50 0 FCAALO CS(=O)(=O)c1ccc(C2(C(=O)NCC[NH+]3CCOCC3)CCC2)cc1 ZINC000299791985 203773138 /nfs/dbraw/zinc/77/31/38/203773138.db2.gz FBISINXITMIEEL-UHFFFAOYSA-N 1 2 366.483 0.960 50 0 FCAALO O[C@@H](COc1ccc(OC[C@H](O)Cn2cc[nH+]c2)cc1)Cn1ccnc1 ZINC000003902338 204113724 /nfs/dbraw/zinc/11/37/24/204113724.db2.gz BFNAQQMZMYIXFT-HZPDHXFCSA-N 1 2 358.398 0.959 50 0 FCAALO O[C@@H](COc1ccc(OC[C@@H](O)Cn2ccnc2)cc1)Cn1cc[nH+]c1 ZINC000003902339 204114825 /nfs/dbraw/zinc/11/48/25/204114825.db2.gz BFNAQQMZMYIXFT-IYBDPMFKSA-N 1 2 358.398 0.959 50 0 FCAALO O[C@@H](COc1ccc(OC[C@@H](O)Cn2cc[nH+]c2)cc1)Cn1ccnc1 ZINC000003902339 204114829 /nfs/dbraw/zinc/11/48/29/204114829.db2.gz BFNAQQMZMYIXFT-IYBDPMFKSA-N 1 2 358.398 0.959 50 0 FCAALO CCOCCn1c(C[N@@H+]2CCC[C@@H](C)C2)nc2c1c(=O)n(C)c(=O)n2C ZINC000004385791 204136612 /nfs/dbraw/zinc/13/66/12/204136612.db2.gz YIJSVFFSXMHTSE-CYBMUJFWSA-N 1 2 363.462 0.702 50 0 FCAALO CCOCCn1c(C[N@H+]2CCC[C@@H](C)C2)nc2c1c(=O)n(C)c(=O)n2C ZINC000004385791 204136616 /nfs/dbraw/zinc/13/66/16/204136616.db2.gz YIJSVFFSXMHTSE-CYBMUJFWSA-N 1 2 363.462 0.702 50 0 FCAALO O=C(Cn1c(=O)c(=O)[nH]c2ccccc21)N1CC[NH+](Cc2ccco2)CC1 ZINC000036396919 205016310 /nfs/dbraw/zinc/01/63/10/205016310.db2.gz ZITAAHYAFVFSON-UHFFFAOYSA-N 1 2 368.393 0.627 50 0 FCAALO C[NH+]1CCN(NC(=O)c2nnn(-c3ccc(C(F)(F)F)cc3)n2)CC1 ZINC000075163715 205036225 /nfs/dbraw/zinc/03/62/25/205036225.db2.gz IWZXECSHMBIZLX-UHFFFAOYSA-N 1 2 355.324 0.573 50 0 FCAALO CCOC(=O)[C@@H]1CCCN(S(=O)(=O)NCc2ccc[nH+]c2N(C)C)C1 ZINC000042994727 205100000 /nfs/dbraw/zinc/10/00/00/205100000.db2.gz IORYOIZSGTXTJY-CQSZACIVSA-N 1 2 370.475 0.757 50 0 FCAALO C[C@@H](c1nc(C(C)(C)C)no1)N1CC[NH+](CC(=O)N2CCOCC2)CC1 ZINC000058218860 205263574 /nfs/dbraw/zinc/26/35/74/205263574.db2.gz ZLCWMFDFWSDVFA-AWEZNQCLSA-N 1 2 365.478 0.905 50 0 FCAALO C[C@H](c1nc(C(C)(C)C)no1)N1CC[NH+](CC(=O)N2CCOCC2)CC1 ZINC000058218861 205264257 /nfs/dbraw/zinc/26/42/57/205264257.db2.gz ZLCWMFDFWSDVFA-CQSZACIVSA-N 1 2 365.478 0.905 50 0 FCAALO CN1CCOc2cc(S(=O)(=O)N3CCN4CC[N@H+](C)C[C@H]4C3)ccc21 ZINC000065452159 205352018 /nfs/dbraw/zinc/35/20/18/205352018.db2.gz IZAWFZSRGZWPKH-AWEZNQCLSA-N 1 2 366.487 0.136 50 0 FCAALO CN1CCOc2cc(S(=O)(=O)N3CCN4CC[N@@H+](C)C[C@H]4C3)ccc21 ZINC000065452159 205352023 /nfs/dbraw/zinc/35/20/23/205352023.db2.gz IZAWFZSRGZWPKH-AWEZNQCLSA-N 1 2 366.487 0.136 50 0 FCAALO COC(=O)c1cc2n(n1)CCN(C(=O)[C@H](C)[N@H+]1C[C@@H](C)O[C@@H](C)C1)C2 ZINC000065496788 205356033 /nfs/dbraw/zinc/35/60/33/205356033.db2.gz XTLGNCDOIUZZCR-XQQFMLRXSA-N 1 2 350.419 0.510 50 0 FCAALO COC(=O)c1cc2n(n1)CCN(C(=O)[C@H](C)[N@@H+]1C[C@@H](C)O[C@@H](C)C1)C2 ZINC000065496788 205356037 /nfs/dbraw/zinc/35/60/37/205356037.db2.gz XTLGNCDOIUZZCR-XQQFMLRXSA-N 1 2 350.419 0.510 50 0 FCAALO OCCNc1cc(N2CC[C@@H](c3ccc4c(c3)OCO4)[C@H](O)C2)nc[nH+]1 ZINC000065384150 205342824 /nfs/dbraw/zinc/34/28/24/205342824.db2.gz ZTOIMZWESYOZSA-UONOGXRCSA-N 1 2 358.398 0.964 50 0 FCAALO OCCNc1cc(N2CC[C@@H](c3ccc4c(c3)OCO4)[C@H](O)C2)[nH+]cn1 ZINC000065384150 205342829 /nfs/dbraw/zinc/34/28/29/205342829.db2.gz ZTOIMZWESYOZSA-UONOGXRCSA-N 1 2 358.398 0.964 50 0 FCAALO Nc1nc(N2CCOCC2)cc(NCc2cccc(-c3nn[nH]n3)c2)[nH+]1 ZINC000065394445 205344451 /nfs/dbraw/zinc/34/44/51/205344451.db2.gz DOYKDOSNVNEATD-UHFFFAOYSA-N 1 2 353.390 0.688 50 0 FCAALO Nc1nc(NCc2cccc(-c3nn[nH]n3)c2)cc(N2CCOCC2)[nH+]1 ZINC000065394445 205344455 /nfs/dbraw/zinc/34/44/55/205344455.db2.gz DOYKDOSNVNEATD-UHFFFAOYSA-N 1 2 353.390 0.688 50 0 FCAALO C[C@H](C(=O)NCC[NH+]1CCOCC1)N(c1ccc(F)cc1)S(C)(=O)=O ZINC000067620592 205377702 /nfs/dbraw/zinc/37/77/02/205377702.db2.gz DXWZYBXPKCPQLG-CYBMUJFWSA-N 1 2 373.450 0.429 50 0 FCAALO Cc1[nH+]c2ccccc2n1Cc1cc(C(=O)N[C@H](C(N)=O)[C@@H](C)O)[nH]n1 ZINC000067643571 205378126 /nfs/dbraw/zinc/37/81/26/205378126.db2.gz MLJJUJRCVXUVKQ-PSLIRLAXSA-N 1 2 356.386 0.081 50 0 FCAALO COCCN1CCC[C@@](O)(C[N@@H+]2CCN(c3ccccc3)C(=O)C2)C1=O ZINC000067713429 205386251 /nfs/dbraw/zinc/38/62/51/205386251.db2.gz VGHHLGZFEFGQJB-LJQANCHMSA-N 1 2 361.442 0.335 50 0 FCAALO COCCN1CCC[C@@](O)(C[N@H+]2CCN(c3ccccc3)C(=O)C2)C1=O ZINC000067713429 205386253 /nfs/dbraw/zinc/38/62/53/205386253.db2.gz VGHHLGZFEFGQJB-LJQANCHMSA-N 1 2 361.442 0.335 50 0 FCAALO O=c1[nH]nc(C[NH2+]C[C@@]2(O)CCCN(CCCc3ccccc3)C2=O)[nH]1 ZINC000067772675 205390786 /nfs/dbraw/zinc/39/07/86/205390786.db2.gz FBFGBUUQCNWTTG-SFHVURJKSA-N 1 2 359.430 0.174 50 0 FCAALO Cn1cnnc1C[N@H+](C)C[C@@]1(O)CCCN(CCc2ccccc2)C1=O ZINC000067851640 205397061 /nfs/dbraw/zinc/39/70/61/205397061.db2.gz TYJPPLYDWWTXKW-IBGZPJMESA-N 1 2 357.458 0.843 50 0 FCAALO Cn1cnnc1C[N@@H+](C)C[C@@]1(O)CCCN(CCc2ccccc2)C1=O ZINC000067851640 205397065 /nfs/dbraw/zinc/39/70/65/205397065.db2.gz TYJPPLYDWWTXKW-IBGZPJMESA-N 1 2 357.458 0.843 50 0 FCAALO COc1ccc(-c2n[nH]cc2C[NH+]2CCN(S(N)(=O)=O)CC2)cc1 ZINC000097551332 205913366 /nfs/dbraw/zinc/91/33/66/205913366.db2.gz NBFGSOZCFDAICI-UHFFFAOYSA-N 1 2 351.432 0.406 50 0 FCAALO CCn1c(=O)[nH]c(O)c([C@@H]2[NH2+]CCc3c4cc(OC)ccc4[nH]c32)c1=O ZINC000020757769 206342972 /nfs/dbraw/zinc/34/29/72/206342972.db2.gz INQLFKGBUMGETM-HNNXBMFYSA-N 1 2 356.382 0.987 50 0 biogenic FCAALO Cc1cc(C(=O)N2CCN(CC[NH+]3CCOCC3)CC2)c(=O)n(C)c1C ZINC000215018394 206343514 /nfs/dbraw/zinc/34/35/14/206343514.db2.gz UMNKUDGJRALHET-UHFFFAOYSA-N 1 2 362.474 0.092 50 0 FCAALO Cc1cc(C(=O)N2CC[NH+](CCN3CCOCC3)CC2)c(=O)n(C)c1C ZINC000215018394 206343517 /nfs/dbraw/zinc/34/35/17/206343517.db2.gz UMNKUDGJRALHET-UHFFFAOYSA-N 1 2 362.474 0.092 50 0 FCAALO NC(=O)CC[NH+]1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1 ZINC000022056447 206365195 /nfs/dbraw/zinc/36/51/95/206365195.db2.gz JFPYGJHSGFZELM-UHFFFAOYSA-N 1 2 365.377 0.887 50 0 FCAALO C[C@H](c1cccc(S(N)(=O)=O)c1)[N@H+](C)CC(=O)NC(=O)NC(C)(C)C ZINC000057842650 206390246 /nfs/dbraw/zinc/39/02/46/206390246.db2.gz BHUZMULSLRABMC-LLVKDONJSA-N 1 2 370.475 0.951 50 0 FCAALO C[C@H](c1cccc(S(N)(=O)=O)c1)[N@@H+](C)CC(=O)NC(=O)NC(C)(C)C ZINC000057842650 206390250 /nfs/dbraw/zinc/39/02/50/206390250.db2.gz BHUZMULSLRABMC-LLVKDONJSA-N 1 2 370.475 0.951 50 0 FCAALO O=C(c1cc(=O)[nH]c2ccc(F)cc21)N1CC[NH+](CCn2cncn2)CC1 ZINC000219938808 206393962 /nfs/dbraw/zinc/39/39/62/206393962.db2.gz KAFXNQGBEGFLBV-UHFFFAOYSA-N 1 2 370.388 0.717 50 0 FCAALO CN(C)C(=O)C[C@H](O)c1cc2n(n1)CC[N@H+](Cc1ccc(N(C)C)nc1)C2 ZINC000220178931 206399386 /nfs/dbraw/zinc/39/93/86/206399386.db2.gz VZRAAPCNXWOEII-KRWDZBQOSA-N 1 2 372.473 0.872 50 0 FCAALO CN(C)C(=O)C[C@H](O)c1cc2n(n1)CC[N@@H+](Cc1ccc(N(C)C)nc1)C2 ZINC000220178931 206399391 /nfs/dbraw/zinc/39/93/91/206399391.db2.gz VZRAAPCNXWOEII-KRWDZBQOSA-N 1 2 372.473 0.872 50 0 FCAALO C[C@H](C(=O)N1CCC[C@@H](C(N)=O)C1)[NH+]1CCN(c2cncc(F)c2)CC1 ZINC000270897787 211294462 /nfs/dbraw/zinc/29/44/62/211294462.db2.gz MDQJBIWDLICSLU-ZIAGYGMSSA-N 1 2 363.437 0.455 50 0 FCAALO CSCC(=O)N1CCc2[nH+]c(N(C)C)nc(N3CCC(O)CC3)c2C1 ZINC000082146147 132197379 /nfs/dbraw/zinc/19/73/79/132197379.db2.gz SFHBBWUOGZGJJO-UHFFFAOYSA-N 1 2 365.503 0.751 50 0 FCAALO Cc1cc(C)n(C[C@H](C)NC(=O)C[NH+]2CCN(c3ncccn3)CC2)n1 ZINC000095366560 132208402 /nfs/dbraw/zinc/20/84/02/132208402.db2.gz YZPXITAZKOUEMA-HNNXBMFYSA-N 1 2 357.462 0.617 50 0 FCAALO CN(C)C(=O)CC[C@H]1CCCN(c2cc(N)[nH+]c(N3CCOCC3)n2)C1 ZINC000096141886 132220386 /nfs/dbraw/zinc/22/03/86/132220386.db2.gz FHOLDNVTRYZGAL-CQSZACIVSA-N 1 2 362.478 0.980 50 0 FCAALO CN(C)C(=O)CC[C@H]1CCCN(c2cc(N)nc(N3CCOCC3)[nH+]2)C1 ZINC000096141886 132220388 /nfs/dbraw/zinc/22/03/88/132220388.db2.gz FHOLDNVTRYZGAL-CQSZACIVSA-N 1 2 362.478 0.980 50 0 FCAALO O=C(C[NH+]1CCN(c2ncccn2)CC1)N1CCC(c2ccncn2)CC1 ZINC000219004981 132273506 /nfs/dbraw/zinc/27/35/06/132273506.db2.gz HSFVXXZQNFGEGM-UHFFFAOYSA-N 1 2 367.457 0.795 50 0 FCAALO Nc1[nH+]c(N2CC[C@@H](NC(=O)c3ccccc3)[C@H](O)C2)cc2nncn21 ZINC000252486888 132292500 /nfs/dbraw/zinc/29/25/00/132292500.db2.gz HPZOUXTZVXPODG-CHWSQXEVSA-N 1 2 353.386 0.076 50 0 FCAALO Cc1c[nH+]c(N2CCn3nc(CNS(C)(=O)=O)cc3C2)nc1N(C)C ZINC000299774022 132299028 /nfs/dbraw/zinc/29/90/28/132299028.db2.gz DUEXQNREKRJKEE-UHFFFAOYSA-N 1 2 365.463 0.117 50 0 FCAALO CN(C)c1nc2c(c(N3CCC(O)CC3)n1)C[N@H+](CCn1cncn1)CC2 ZINC000299794628 132300214 /nfs/dbraw/zinc/30/02/14/132300214.db2.gz LTVZRMLUHCDJNK-UHFFFAOYSA-N 1 2 372.477 0.154 50 0 FCAALO CN(C)c1nc2c(c(N3CCC(O)CC3)n1)C[N@@H+](CCn1cncn1)CC2 ZINC000299794628 132300216 /nfs/dbraw/zinc/30/02/16/132300216.db2.gz LTVZRMLUHCDJNK-UHFFFAOYSA-N 1 2 372.477 0.154 50 0 FCAALO Nc1nc(N2CC=CCC2)c2c([nH+]1)CCN(C(=O)[C@@H]1CCC(=O)N1)CC2 ZINC000072481649 132303114 /nfs/dbraw/zinc/30/31/14/132303114.db2.gz WKCCOWKVIRKQHR-AWEZNQCLSA-N 1 2 356.430 0.031 50 0 FCAALO Cc1ccccc1CNC(=O)C[NH+]1CCN(c2ncccc2C(N)=O)CC1 ZINC000058156889 136130506 /nfs/dbraw/zinc/13/05/06/136130506.db2.gz CTIYDPMBVZMESD-UHFFFAOYSA-N 1 2 367.453 0.927 50 0 FCAALO O=C(C1CN(S(=O)(=O)C2CC2)C1)N1CCN(c2cccc[nH+]2)CC1 ZINC000070838902 136138564 /nfs/dbraw/zinc/13/85/64/136138564.db2.gz HIXRQHYBPXCZSH-UHFFFAOYSA-N 1 2 350.444 0.154 50 0 FCAALO Cc1noc(C)c1CC(=O)N1CCN(c2[nH+]cnc3c2cnn3C)CC1 ZINC000023462747 136152950 /nfs/dbraw/zinc/15/29/50/136152950.db2.gz NYJMWYZYIWCJAU-UHFFFAOYSA-N 1 2 355.402 0.859 50 0 FCAALO Cc1ncsc1CN1CCN(S(=O)(=O)N2CC[NH+](C)CC2)CC1 ZINC000091811793 229157261 /nfs/dbraw/zinc/15/72/61/229157261.db2.gz OGVFTRXBENCESK-UHFFFAOYSA-N 1 2 359.521 0.061 50 0 FCAALO Cc1cccc(N2CC[NH+](CC(=O)N[C@H]3C[C@@H](C(=O)[O-])[N@H+](C)C3)CC2)c1 ZINC000252490781 229282126 /nfs/dbraw/zinc/28/21/26/229282126.db2.gz LAWPSQAOTCPXRQ-RDJZCZTQSA-N 1 2 360.458 0.391 50 0 FCAALO Cc1cccc(N2CC[NH+](CC(=O)N[C@H]3C[C@@H](C(=O)[O-])[N@@H+](C)C3)CC2)c1 ZINC000252490781 229282131 /nfs/dbraw/zinc/28/21/31/229282131.db2.gz LAWPSQAOTCPXRQ-RDJZCZTQSA-N 1 2 360.458 0.391 50 0 FCAALO COc1ccccc1CNC(=O)C[N@@H+]1CC[C@H]2OCc3cnnn3[C@H]2C1 ZINC000299761899 488871988 /nfs/dbraw/zinc/87/19/88/488871988.db2.gz BHPOAMILSZKDJD-DOTOQJQBSA-N 1 2 357.414 0.749 50 0 FCAALO COc1ccccc1CNC(=O)C[N@H+]1CC[C@H]2OCc3cnnn3[C@H]2C1 ZINC000299761899 488871992 /nfs/dbraw/zinc/87/19/92/488871992.db2.gz BHPOAMILSZKDJD-DOTOQJQBSA-N 1 2 357.414 0.749 50 0 FCAALO CC1(C)C(=O)NC(=O)N1CC(=O)N1CC[NH+](Cc2cccc(O)c2)CC1 ZINC000299787600 488874232 /nfs/dbraw/zinc/87/42/32/488874232.db2.gz PLXUUSOULZLWIG-UHFFFAOYSA-N 1 2 360.414 0.367 50 0 FCAALO Cc1[nH+]c2ccccn2c1CC(=O)N1CCCN(S(C)(=O)=O)CC1 ZINC000299785911 488874480 /nfs/dbraw/zinc/87/44/80/488874480.db2.gz UYJZVURZTLIDDW-UHFFFAOYSA-N 1 2 350.444 0.679 50 0 FCAALO CC(C)[N@H+](C)Cc1nnnn1CC(=O)NC[C@H]1COc2ccccc2O1 ZINC000012297800 487550832 /nfs/dbraw/zinc/55/08/32/487550832.db2.gz GFHOMWUGALAAOJ-ZDUSSCGKSA-N 1 2 360.418 0.470 50 0 FCAALO CC(C)[N@@H+](C)Cc1nnnn1CC(=O)NC[C@H]1COc2ccccc2O1 ZINC000012297800 487550834 /nfs/dbraw/zinc/55/08/34/487550834.db2.gz GFHOMWUGALAAOJ-ZDUSSCGKSA-N 1 2 360.418 0.470 50 0 FCAALO Cc1nc2ccccc2nc1N1CC[NH+](CC(=O)N2CCOCC2)CC1 ZINC000012913738 487560035 /nfs/dbraw/zinc/56/00/35/487560035.db2.gz NGUAOXFAUCVPSN-UHFFFAOYSA-N 1 2 355.442 0.919 50 0 FCAALO NS(=O)(=O)c1ccc(NC(=O)C2CC[NH+]([C@@H]3CCOC3=O)CC2)cc1 ZINC000014074637 487567116 /nfs/dbraw/zinc/56/71/16/487567116.db2.gz KYIUMTODKOMLFN-CQSZACIVSA-N 1 2 367.427 0.300 50 0 FCAALO CCN(CC)S(=O)(=O)c1ccc(C(=O)NCC[NH+]2CCOCC2)cc1 ZINC000014085840 487568259 /nfs/dbraw/zinc/56/82/59/487568259.db2.gz NBFJGFFHDRGIND-UHFFFAOYSA-N 1 2 369.487 0.779 50 0 FCAALO COc1cc2c(cc1OC)C[N@H+](CCS(=O)(=O)CCC(N)=O)CC2 ZINC000015293888 487577613 /nfs/dbraw/zinc/57/76/13/487577613.db2.gz AUURLVIKTUVESH-UHFFFAOYSA-N 1 2 356.444 0.352 50 0 FCAALO COc1cc2c(cc1OC)C[N@@H+](CCS(=O)(=O)CCC(N)=O)CC2 ZINC000015293888 487577616 /nfs/dbraw/zinc/57/76/16/487577616.db2.gz AUURLVIKTUVESH-UHFFFAOYSA-N 1 2 356.444 0.352 50 0 FCAALO C[C@H]1C[C@H]1c1ccc(C[N@H+](C)CC(=O)c2c(N)n(C)c(=O)n(C)c2=O)o1 ZINC000017523926 487598045 /nfs/dbraw/zinc/59/80/45/487598045.db2.gz DZISXMYIXSPLQO-CMPLNLGQSA-N 1 2 360.414 0.697 50 0 FCAALO C[C@H]1C[C@H]1c1ccc(C[N@@H+](C)CC(=O)c2c(N)n(C)c(=O)n(C)c2=O)o1 ZINC000017523926 487598049 /nfs/dbraw/zinc/59/80/49/487598049.db2.gz DZISXMYIXSPLQO-CMPLNLGQSA-N 1 2 360.414 0.697 50 0 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369.487 0.490 50 0 FCAALO O=C1C[C@@H]([NH+]2CCN(c3ncccn3)CC2)C(=O)N1CCc1ccccc1 ZINC000019371165 487604434 /nfs/dbraw/zinc/60/44/34/487604434.db2.gz XSNZZZSKFINTMF-QGZVFWFLSA-N 1 2 365.437 0.969 50 0 FCAALO CC(NCC[NH+]1CCOCC1)=C1C(=O)NC(=O)N(c2ccccc2C)C1=O ZINC000019371858 487604570 /nfs/dbraw/zinc/60/45/70/487604570.db2.gz AAHSZAHPYQUSSB-JQIJEIRASA-N 1 2 372.425 0.774 50 0 FCAALO C[NH+]1CCN(C(=O)c2nnn(-c3nonc3N)c2-c2ccccc2)CC1 ZINC000019858561 487608544 /nfs/dbraw/zinc/60/85/44/487608544.db2.gz YWXKXGJHLINBSY-UHFFFAOYSA-N 1 2 354.374 0.287 50 0 FCAALO CC(NN1CC[NH+](C)CC1)=C1C(=O)NC(=O)N(Cc2ccccc2)C1=O ZINC000020290885 487609862 /nfs/dbraw/zinc/60/98/62/487609862.db2.gz OPBZQXQMKHWNNS-SQFISAMPSA-N 1 2 357.414 0.495 50 0 FCAALO Cc1ccc2nc(CN3CC[NH+](CC(=O)NC4CC4)CC3)cc(=O)n2c1 ZINC000022928349 487627396 /nfs/dbraw/zinc/62/73/96/487627396.db2.gz NQXOLKZFLGBJSZ-UHFFFAOYSA-N 1 2 355.442 0.399 50 0 FCAALO Cc1ccc2nc(C[NH+]3CCN(CC(=O)NC4CC4)CC3)cc(=O)n2c1 ZINC000022928349 487627402 /nfs/dbraw/zinc/62/74/02/487627402.db2.gz NQXOLKZFLGBJSZ-UHFFFAOYSA-N 1 2 355.442 0.399 50 0 FCAALO Cn1nc(C(=O)N2CCC[C@H]([NH+]3CCOCC3)C2)c2ccccc2c1=O ZINC000023145369 487629954 /nfs/dbraw/zinc/62/99/54/487629954.db2.gz DOXADXLULWJTTR-AWEZNQCLSA-N 1 2 356.426 0.870 50 0 FCAALO Cc1ccc(NC(=O)[C@@H](C)N2CC[NH+](CC(=O)N3CCOCC3)CC2)cc1 ZINC000023249904 487631670 /nfs/dbraw/zinc/63/16/70/487631670.db2.gz KILNGCIDDDFAHD-QGZVFWFLSA-N 1 2 374.485 0.798 50 0 FCAALO CS(=O)(=O)N1CC[NH+](Cc2ccc(C(=O)N3CCCC3)cc2)CC1 ZINC000028739552 487711048 /nfs/dbraw/zinc/71/10/48/487711048.db2.gz FEAGSEWAOGTIJN-UHFFFAOYSA-N 1 2 351.472 1.000 50 0 FCAALO C[N@@H+]1CCc2nc(NC(=O)CN3C(=O)NC4(CCCC4)C3=O)sc2C1 ZINC000032997962 487789968 /nfs/dbraw/zinc/78/99/68/487789968.db2.gz XEOIXHBRKZRKBJ-UHFFFAOYSA-N 1 2 363.443 0.934 50 0 FCAALO C[N@H+]1CCc2nc(NC(=O)CN3C(=O)NC4(CCCC4)C3=O)sc2C1 ZINC000032997962 487789972 /nfs/dbraw/zinc/78/99/72/487789972.db2.gz XEOIXHBRKZRKBJ-UHFFFAOYSA-N 1 2 363.443 0.934 50 0 FCAALO COCCNC(=O)CN1CC[NH+](Cc2cnn(-c3ccccc3)c2)CC1 ZINC000039998278 487810062 /nfs/dbraw/zinc/81/00/62/487810062.db2.gz YLOMTMGHYPIRMA-UHFFFAOYSA-N 1 2 357.458 0.753 50 0 FCAALO CS(=O)(=O)NC1CC[NH+](CC(=O)NCCc2ccc(F)cc2)CC1 ZINC000054146202 488218869 /nfs/dbraw/zinc/21/88/69/488218869.db2.gz ODIDKSUOUFUEDN-UHFFFAOYSA-N 1 2 357.451 0.498 50 0 FCAALO CCN1CC[N@H+](C[C@]2(O)CCCN(CCc3ccccc3)C2=O)CC1=O ZINC000067955331 488358690 /nfs/dbraw/zinc/35/86/90/488358690.db2.gz KLRIKBSRGGYXFW-HXUWFJFHSA-N 1 2 359.470 0.747 50 0 FCAALO CCN1CC[N@@H+](C[C@]2(O)CCCN(CCc3ccccc3)C2=O)CC1=O ZINC000067955331 488358692 /nfs/dbraw/zinc/35/86/92/488358692.db2.gz KLRIKBSRGGYXFW-HXUWFJFHSA-N 1 2 359.470 0.747 50 0 FCAALO CC(C)Cc1nc(CN2CC[NH+]([C@@H](C)C(=O)N3CCOCC3)CC2)no1 ZINC000068832192 488369598 /nfs/dbraw/zinc/36/95/98/488369598.db2.gz VCYINXDGHBFNAZ-HNNXBMFYSA-N 1 2 365.478 0.633 50 0 FCAALO CN1CC[NH+]([C@H]2CN(c3nccc(CCC(F)(F)F)n3)C[C@@H]2O)CC1 ZINC000071422246 488377061 /nfs/dbraw/zinc/37/70/61/488377061.db2.gz XNIHNGNBPKNHIK-KBPBESRZSA-N 1 2 359.396 0.768 50 0 FCAALO COCc1cc(CNC(=O)C[C@@H]2C(=O)NCC[N@H+]2Cc2ccccc2)[nH]n1 ZINC000072140334 488378036 /nfs/dbraw/zinc/37/80/36/488378036.db2.gz VNFDRCNZUWHBQG-QGZVFWFLSA-N 1 2 371.441 0.563 50 0 FCAALO COCc1cc(CNC(=O)C[C@@H]2C(=O)NCC[N@@H+]2Cc2ccccc2)[nH]n1 ZINC000072140334 488378037 /nfs/dbraw/zinc/37/80/37/488378037.db2.gz VNFDRCNZUWHBQG-QGZVFWFLSA-N 1 2 371.441 0.563 50 0 FCAALO O=C(C[C@H]1C(=O)NCC[N@H+]1Cc1ccccc1)N1CCc2n[nH]cc2C1 ZINC000072153057 488378464 /nfs/dbraw/zinc/37/84/64/488378464.db2.gz YFCDIJYNLUSCSE-KRWDZBQOSA-N 1 2 353.426 0.685 50 0 FCAALO O=C(C[C@H]1C(=O)NCC[N@@H+]1Cc1ccccc1)N1CCc2n[nH]cc2C1 ZINC000072153057 488378465 /nfs/dbraw/zinc/37/84/65/488378465.db2.gz YFCDIJYNLUSCSE-KRWDZBQOSA-N 1 2 353.426 0.685 50 0 FCAALO COc1cccc(C[N@@H+]2CCNC(=O)[C@H]2CC(=O)N2CCC(O)CC2)c1 ZINC000072154009 488378589 /nfs/dbraw/zinc/37/85/89/488378589.db2.gz SRWYEPYCOTWVNC-QGZVFWFLSA-N 1 2 361.442 0.369 50 0 FCAALO COc1cccc(C[N@H+]2CCNC(=O)[C@H]2CC(=O)N2CCC(O)CC2)c1 ZINC000072154009 488378590 /nfs/dbraw/zinc/37/85/90/488378590.db2.gz SRWYEPYCOTWVNC-QGZVFWFLSA-N 1 2 361.442 0.369 50 0 FCAALO Cc1nc2c(c(=O)[nH]1)CCN(C(=O)[C@@H](Cc1c[nH+]c[nH]1)n1cccc1)C2 ZINC000072152586 488378669 /nfs/dbraw/zinc/37/86/69/488378669.db2.gz IMUCRYVGYGEKHX-MRXNPFEDSA-N 1 2 352.398 0.972 50 0 FCAALO Cc1nc2c(c(=O)[nH]1)CCN(C(=O)[C@@H](Cc1c[nH]c[nH+]1)n1cccc1)C2 ZINC000072152586 488378670 /nfs/dbraw/zinc/37/86/70/488378670.db2.gz IMUCRYVGYGEKHX-MRXNPFEDSA-N 1 2 352.398 0.972 50 0 FCAALO CS(=O)(=O)c1cccc(C(=O)N2CC[NH+](C[C@@H]3CCOC3)CC2)c1 ZINC000072286220 488379473 /nfs/dbraw/zinc/37/94/73/488379473.db2.gz NWPZFPQRZJEBLN-AWEZNQCLSA-N 1 2 352.456 0.884 50 0 FCAALO C[N@@H+]1CCO[C@H](C(=O)Nc2cc(S(=O)(=O)N3CCCC3)ccc2O)C1 ZINC000072311829 488379552 /nfs/dbraw/zinc/37/95/52/488379552.db2.gz GFPABGSSTQWXKI-HNNXBMFYSA-N 1 2 369.443 0.446 50 0 FCAALO C[N@H+]1CCO[C@H](C(=O)Nc2cc(S(=O)(=O)N3CCCC3)ccc2O)C1 ZINC000072311829 488379553 /nfs/dbraw/zinc/37/95/53/488379553.db2.gz GFPABGSSTQWXKI-HNNXBMFYSA-N 1 2 369.443 0.446 50 0 FCAALO COc1cc2nc(C)n(CC(=O)NCCc3c[nH+]c[nH]3)c(=O)c2cc1OC ZINC000072325802 488379655 /nfs/dbraw/zinc/37/96/55/488379655.db2.gz VOXWWEAIZUSPCU-UHFFFAOYSA-N 1 2 371.397 0.804 50 0 biogenic FCAALO COc1cc2nc(C)n(CC(=O)NCCc3c[nH]c[nH+]3)c(=O)c2cc1OC ZINC000072325802 488379656 /nfs/dbraw/zinc/37/96/56/488379656.db2.gz VOXWWEAIZUSPCU-UHFFFAOYSA-N 1 2 371.397 0.804 50 0 biogenic FCAALO Cc1ocnc1C(=O)N1CCc2[nH+]c(N)nc(N3CC[C@H](O)C3)c2CC1 ZINC000072411774 488380104 /nfs/dbraw/zinc/38/01/04/488380104.db2.gz OMXYJLPTYWYCTG-NSHDSACASA-N 1 2 358.402 0.167 50 0 FCAALO CC(C)C(=O)NCC(=O)N1CC[N@H+](Cc2ccc(F)cc2)[C@@H](CCO)C1 ZINC000072429105 488380745 /nfs/dbraw/zinc/38/07/45/488380745.db2.gz UFJUCPFMRMCMRL-KRWDZBQOSA-N 1 2 365.449 0.993 50 0 FCAALO CC(C)C(=O)NCC(=O)N1CC[N@@H+](Cc2ccc(F)cc2)[C@@H](CCO)C1 ZINC000072429105 488380746 /nfs/dbraw/zinc/38/07/46/488380746.db2.gz UFJUCPFMRMCMRL-KRWDZBQOSA-N 1 2 365.449 0.993 50 0 FCAALO CSCCCN1CCN(Cc2[nH]c[nH+]c2C)[C@@H]2CS(=O)(=O)C[C@@H]21 ZINC000072474934 488381713 /nfs/dbraw/zinc/38/17/13/488381713.db2.gz PHQKCEZAHOGMBX-LSDHHAIUSA-N 1 2 358.533 0.754 50 0 FCAALO Cn1c(C[NH+]2CCCC2)nnc1[C@@H]1CCCN(C(=O)CCn2cnnc2)C1 ZINC000072479472 488381893 /nfs/dbraw/zinc/38/18/93/488381893.db2.gz RETWMINGNCTKEC-OAHLLOKOSA-N 1 2 372.477 0.799 50 0 FCAALO CCCOC(=O)N1CCN(Cc2[nH+]ccn2CC)[C@H]2CS(=O)(=O)C[C@H]21 ZINC000077375110 488411608 /nfs/dbraw/zinc/41/16/08/488411608.db2.gz KDEHCHIVEBNFNF-UONOGXRCSA-N 1 2 370.475 0.733 50 0 FCAALO Cc1ocnc1C(=O)N1CCC(c2nnc(C[N@H+](C)CCO)n2C)CC1 ZINC000077379400 488412113 /nfs/dbraw/zinc/41/21/13/488412113.db2.gz XTGHXKPCUCJELQ-UHFFFAOYSA-N 1 2 362.434 0.555 50 0 FCAALO Cc1ocnc1C(=O)N1CCC(c2nnc(C[N@@H+](C)CCO)n2C)CC1 ZINC000077379400 488412114 /nfs/dbraw/zinc/41/21/14/488412114.db2.gz XTGHXKPCUCJELQ-UHFFFAOYSA-N 1 2 362.434 0.555 50 0 FCAALO Cn1c(C[N@H+](C)CCO)nnc1C1CCN(C(=O)c2cccnc2)CC1 ZINC000077392819 488412766 /nfs/dbraw/zinc/41/27/66/488412766.db2.gz RCFGXOKZVIYQDO-UHFFFAOYSA-N 1 2 358.446 0.654 50 0 FCAALO Cn1c(C[N@@H+](C)CCO)nnc1C1CCN(C(=O)c2cccnc2)CC1 ZINC000077392819 488412768 /nfs/dbraw/zinc/41/27/68/488412768.db2.gz RCFGXOKZVIYQDO-UHFFFAOYSA-N 1 2 358.446 0.654 50 0 FCAALO Cn1ccnc1C[NH+]1CCC(c2nnc(CN3CCC(O)CC3)n2C)CC1 ZINC000077485076 488414638 /nfs/dbraw/zinc/41/46/38/488414638.db2.gz JWAMJGYPXDEODV-UHFFFAOYSA-N 1 2 373.505 0.885 50 0 FCAALO O=C(CCCn1cc[nH+]c1)N1CC[C@@H](NC(=O)c2ccccn2)[C@H](O)C1 ZINC000077554495 488415520 /nfs/dbraw/zinc/41/55/20/488415520.db2.gz NQMDPIZEXKSEPJ-GDBMZVCRSA-N 1 2 357.414 0.450 50 0 FCAALO CCCNC(=O)C[NH+]1CCN(c2ccc(C(=O)NC3CCCC3)nn2)CC1 ZINC000079102924 488427568 /nfs/dbraw/zinc/42/75/68/488427568.db2.gz FTDYVWXDKHFJAX-UHFFFAOYSA-N 1 2 374.489 0.797 50 0 FCAALO C[NH+](C)[C@H]1[C@@H]2OCC[C@@H]2[C@@H]1NC(=O)C1(S(=O)(=O)c2ccccc2)CC1 ZINC000222482801 488446736 /nfs/dbraw/zinc/44/67/36/488446736.db2.gz HCMSVWWDDPRPOQ-QKPAOTATSA-N 1 2 364.467 0.827 50 0 FCAALO Cn1nccc1[C@H](O)c1cc2n(n1)CCCN(C(=O)Cc1c[nH+]c[nH]1)C2 ZINC000222742971 488447450 /nfs/dbraw/zinc/44/74/50/488447450.db2.gz OEFKDWSFIUQKRQ-QGZVFWFLSA-N 1 2 355.402 0.396 50 0 FCAALO Cn1nccc1[C@@H](O)c1cc2n(n1)CCCN(C(=O)Cc1c[nH+]c[nH]1)C2 ZINC000222742911 488447469 /nfs/dbraw/zinc/44/74/69/488447469.db2.gz OEFKDWSFIUQKRQ-KRWDZBQOSA-N 1 2 355.402 0.396 50 0 FCAALO O=C(C[C@H]1NC(=O)N(CCc2cccc(F)c2)C1=O)NCCc1c[nH+]c[nH]1 ZINC000223216499 488447989 /nfs/dbraw/zinc/44/79/89/488447989.db2.gz BPLRYZMJLPMHTD-OAHLLOKOSA-N 1 2 373.388 0.761 50 0 FCAALO O=C(C[C@H]1NC(=O)N(CCc2cccc(F)c2)C1=O)NCCc1c[nH]c[nH+]1 ZINC000223216499 488447992 /nfs/dbraw/zinc/44/79/92/488447992.db2.gz BPLRYZMJLPMHTD-OAHLLOKOSA-N 1 2 373.388 0.761 50 0 FCAALO C[N@H+](CCC(=O)NCc1cc(C(C)(C)C)[nH]n1)[C@H]1CCS(=O)(=O)C1 ZINC000230559800 488452453 /nfs/dbraw/zinc/45/24/53/488452453.db2.gz LTPUBWFKWMADJL-ZDUSSCGKSA-N 1 2 356.492 0.832 50 0 FCAALO C[N@@H+](CCC(=O)NCc1cc(C(C)(C)C)[nH]n1)[C@H]1CCS(=O)(=O)C1 ZINC000230559800 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Cc1cc(C)n(-c2cc(N3CCN(S(C)(=O)=O)CC3)[nH+]c(C)n2)n1 ZINC000038670405 136119030 /nfs/dbraw/zinc/11/90/30/136119030.db2.gz IHTBLJNOTQSQAY-UHFFFAOYSA-N 1 2 350.448 0.669 50 0 FCAALO C[NH+]1CCN(S(=O)(=O)c2ccc(N3CCC[C@H](CO)C3)nc2)CC1 ZINC000057366976 136128904 /nfs/dbraw/zinc/12/89/04/136128904.db2.gz NYMRSDOUQCNLGM-AWEZNQCLSA-N 1 2 354.476 0.226 50 0 FCAALO Cn1c(CN2CCOCC2)nnc1[C@H]1CCCN(c2cc(N)nc[nH+]2)C1 ZINC000072421164 136145970 /nfs/dbraw/zinc/14/59/70/136145970.db2.gz GNUBIBSMQXHYJU-ZDUSSCGKSA-N 1 2 358.450 0.404 50 0 FCAALO O=C(C1=CC=CN2CCS(=O)(=O)N=C12)N1CCN(c2cccc[nH+]2)CC1 ZINC000007977071 487511307 /nfs/dbraw/zinc/51/13/07/487511307.db2.gz UIBWNWXUUDKCGU-UHFFFAOYSA-N 1 2 373.438 0.228 50 0 FCAALO CN(C)c1nc2c(c(=O)[nH]1)CCN(C(=O)C[N@H+](C)Cc1cccnc1)C2 ZINC000299793743 488874282 /nfs/dbraw/zinc/87/42/82/488874282.db2.gz HUCAVOHWOVIBHX-UHFFFAOYSA-N 1 2 356.430 0.660 50 0 FCAALO CN(C)c1nc2c(c(=O)[nH]1)CCN(C(=O)C[N@@H+](C)Cc1cccnc1)C2 ZINC000299793743 488874285 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/nfs/dbraw/zinc/38/24/55/205382455.db2.gz PROJVWUJHGCKFC-QGZVFWFLSA-N 1 2 353.369 0.250 50 0 FCAALO CN(Cc1[nH+]ccn1C)S(=O)(=O)c1sc2c(c1C(=O)[O-])CC[NH2+]C2 ZINC000067691052 205384080 /nfs/dbraw/zinc/38/40/80/205384080.db2.gz XOJPTOSENJGAIP-UHFFFAOYSA-N 1 2 370.456 0.646 50 0 FCAALO CN1CC(=O)N2C[C@H](NC(=O)c3cccc(-c4[nH]cc[nH+]4)c3)C[C@H]2C1=O ZINC000067742570 205387567 /nfs/dbraw/zinc/38/75/67/205387567.db2.gz JAGDOTSXQGCDPV-KGLIPLIRSA-N 1 2 353.382 0.248 50 0 FCAALO CC(=O)N[C@H](CO)C(=O)NCc1ccc[nH+]c1N(C)Cc1ccccc1 ZINC000067742717 205389746 /nfs/dbraw/zinc/38/97/46/205389746.db2.gz FICZCCWBWAPACU-QGZVFWFLSA-N 1 2 356.426 0.831 50 0 FCAALO CC(C)Cc1cc(C(=O)N2CCC3(CC2)C(=O)NCC[N@H+]3C)nc(N)n1 ZINC000067787539 205390749 /nfs/dbraw/zinc/39/07/49/205390749.db2.gz DUWRRTWPVNFYQL-UHFFFAOYSA-N 1 2 360.462 0.294 50 0 FCAALO CC(C)Cc1cc(C(=O)N2CCC3(CC2)C(=O)NCC[N@@H+]3C)nc(N)n1 ZINC000067787539 205390754 /nfs/dbraw/zinc/39/07/54/205390754.db2.gz DUWRRTWPVNFYQL-UHFFFAOYSA-N 1 2 360.462 0.294 50 0 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C[N@@H+](CC(=O)NCC[C@@H]1CCCCN1S(C)(=O)=O)Cc1ccccn1 ZINC000299785706 488874187 /nfs/dbraw/zinc/87/41/87/488874187.db2.gz JYDMTOSRDDFGGP-INIZCTEOSA-N 1 2 368.503 0.834 50 0 FCAALO Cn1c(CO)nnc1C1CCN(C(=O)C(C)(C)[NH+]2CCOCC2)CC1 ZINC000299787576 488874400 /nfs/dbraw/zinc/87/44/00/488874400.db2.gz NOKGASWGPYFRBN-UHFFFAOYSA-N 1 2 351.451 0.124 50 0 FCAALO O=C(Nc1ccc2n[nH]nc2c1)N1CCN(CC[NH+]2CCOCC2)CC1 ZINC000299801819 488875043 /nfs/dbraw/zinc/87/50/43/488875043.db2.gz YFPCRWRXKAJNKV-UHFFFAOYSA-N 1 2 359.434 0.440 50 0 FCAALO Cc1[nH]c2ccc(CC(=O)N3CCN(CCS(C)(=O)=O)CC3)cc2[nH+]1 ZINC000299769453 488872918 /nfs/dbraw/zinc/87/29/18/488872918.db2.gz NNWDMQLTDJFIFP-UHFFFAOYSA-N 1 2 364.471 0.603 50 0 FCAALO Cc1[nH]c2cc(CC(=O)N3CCN(CCS(C)(=O)=O)CC3)ccc2[nH+]1 ZINC000299769453 488872919 /nfs/dbraw/zinc/87/29/19/488872919.db2.gz NNWDMQLTDJFIFP-UHFFFAOYSA-N 1 2 364.471 0.603 50 0 FCAALO O=C(NCc1cc(C2CC2)[nH]n1)C1CC[NH+]([C@@H]2CCS(=O)(=O)C2)CC1 ZINC000299775981 488873585 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ZINC000095372272 488482201 /nfs/dbraw/zinc/48/22/01/488482201.db2.gz LTLWIEGDWCKZOR-RTBURBONSA-N 1 2 373.497 0.964 50 0 FCAALO CCC(=O)N1CCc2[nH]c[nH+]c2C12CCN(C(=O)CCn1cncn1)CC2 ZINC000095512755 488485516 /nfs/dbraw/zinc/48/55/16/488485516.db2.gz JOYXJRUEKYKKST-UHFFFAOYSA-N 1 2 371.445 0.704 50 0 FCAALO CCN(CC)C(=O)[C@@H]1C[C@H](NC(=O)c2ccn[nH]2)C[N@@H+]1Cc1cc(C)no1 ZINC000095529291 488487097 /nfs/dbraw/zinc/48/70/97/488487097.db2.gz SRGMNLCKOXREQS-BBRMVZONSA-N 1 2 374.445 0.947 50 0 FCAALO CCN(CC)C(=O)[C@@H]1C[C@H](NC(=O)c2ccn[nH]2)C[N@H+]1Cc1cc(C)no1 ZINC000095529291 488487099 /nfs/dbraw/zinc/48/70/99/488487099.db2.gz SRGMNLCKOXREQS-BBRMVZONSA-N 1 2 374.445 0.947 50 0 FCAALO CC(=O)NCC(=O)N1CC[NH+]([C@H]2CCCN(Cc3ccccc3)C2=O)CC1 ZINC000096001412 488488157 /nfs/dbraw/zinc/48/81/57/488488157.db2.gz QWTKNAWJRXWHQV-SFHVURJKSA-N 1 2 372.469 0.458 50 0 FCAALO O=C(Cn1ccnn1)N1CC[NH+]([C@@H]2CCCN(c3ccccc3)C2=O)CC1 ZINC000095998394 488488159 /nfs/dbraw/zinc/48/81/59/488488159.db2.gz FPEQYBWZXQDHKH-QGZVFWFLSA-N 1 2 368.441 0.618 50 0 FCAALO CCOCC(=O)N[C@H]1C[C@@H](C(=O)N(CC)CC)N(Cc2[nH]cc(C)[nH+]2)C1 ZINC000096133691 488489589 /nfs/dbraw/zinc/48/95/89/488489589.db2.gz CXEIVKVNWAZYOE-GJZGRUSLSA-N 1 2 365.478 0.682 50 0 FCAALO O=C(Nc1ccnn1-c1ccccc1)N1CC[NH2+][C@H]2CS(=O)(=O)C[C@H]21 ZINC000096152628 488489936 /nfs/dbraw/zinc/48/99/36/488489936.db2.gz GUPJVCAOUSVJKZ-UONOGXRCSA-N 1 2 361.427 0.475 50 0 FCAALO CCN(CC)C(=O)[C@@H]1C[C@@H](NC(=O)c2cc(C)on2)CN1Cc1c[nH+]c[nH]1 ZINC000096163253 488490353 /nfs/dbraw/zinc/49/03/53/488490353.db2.gz WVFDDTCWTNYBHJ-CJNGLKHVSA-N 1 2 374.445 0.947 50 0 FCAALO CCN(CC)C(=O)[C@@H]1C[C@@H](NC(=O)c2cc(C)on2)CN1Cc1c[nH]c[nH+]1 ZINC000096163253 488490356 /nfs/dbraw/zinc/49/03/56/488490356.db2.gz WVFDDTCWTNYBHJ-CJNGLKHVSA-N 1 2 374.445 0.947 50 0 FCAALO COc1ccc(CN2C(=O)N[C@@H](CC(=O)NCCc3c[nH+]c[nH]3)C2=O)cc1 ZINC000096221760 488490694 /nfs/dbraw/zinc/49/06/94/488490694.db2.gz NUDUEHSYBHNDJT-HNNXBMFYSA-N 1 2 371.397 0.588 50 0 biogenic FCAALO COc1ccc(CN2C(=O)N[C@@H](CC(=O)NCCc3c[nH]c[nH+]3)C2=O)cc1 ZINC000096221760 488490695 /nfs/dbraw/zinc/49/06/95/488490695.db2.gz NUDUEHSYBHNDJT-HNNXBMFYSA-N 1 2 371.397 0.588 50 0 biogenic FCAALO CCn1cc(NC(=O)N2CCN(CC[NH+]3CCOCC3)CC2)c(C)n1 ZINC000097711672 488493476 /nfs/dbraw/zinc/49/34/76/488493476.db2.gz BJSFIJZOONZUKN-UHFFFAOYSA-N 1 2 350.467 0.693 50 0 FCAALO CCn1cc(NC(=O)N2CC[NH+](CCN3CCOCC3)CC2)c(C)n1 ZINC000097711672 488493477 /nfs/dbraw/zinc/49/34/77/488493477.db2.gz BJSFIJZOONZUKN-UHFFFAOYSA-N 1 2 350.467 0.693 50 0 FCAALO CCN(CCc1[nH]c2ccc(OC)cc2[nH+]1)C(=O)[C@@H]1CCC(=O)NC(=O)N1 ZINC000097638063 488493531 /nfs/dbraw/zinc/49/35/31/488493531.db2.gz XSSUDMSRUYUWKF-ZDUSSCGKSA-N 1 2 373.413 0.951 50 0 FCAALO CC(=O)Nc1ccc(CNC(=O)C[NH+]2CCN(c3nc[nH]n3)CC2)cc1 ZINC000252504550 488518510 /nfs/dbraw/zinc/51/85/10/488518510.db2.gz VKEZCQLCHAFYSH-UHFFFAOYSA-N 1 2 357.418 0.202 50 0 FCAALO CC(C)(CNC(=O)N1CCC[C@@H](Cn2ccnn2)C1)[NH+]1CCOCC1 ZINC000120213698 488560708 /nfs/dbraw/zinc/56/07/08/488560708.db2.gz BUCLIIXQEFZZGI-OAHLLOKOSA-N 1 2 350.467 0.811 50 0 FCAALO Cc1nc2n(n1)C[C@@H](NC(=O)NCc1cc[nH+]c(N3CCOCC3)c1)CC2 ZINC000171036728 488819400 /nfs/dbraw/zinc/81/94/00/488819400.db2.gz AYJJAFKOJRGYKC-HNNXBMFYSA-N 1 2 371.445 0.632 50 0 FCAALO NC(=O)c1ccc(S(=O)(=O)N2CC[NH+](CCc3cccnc3)CC2)o1 ZINC000172155166 488830780 /nfs/dbraw/zinc/83/07/80/488830780.db2.gz DONPWXMVPTUHCO-UHFFFAOYSA-N 1 2 364.427 0.323 50 0 FCAALO O=C1CN(c2cc(N3CCC[C@@H]3CO)[nH+]cn2)CCN1CC(F)(F)F ZINC000286261660 489374084 /nfs/dbraw/zinc/37/40/84/489374084.db2.gz FCDXVLPTBBINQQ-LLVKDONJSA-N 1 2 359.352 0.649 50 0 FCAALO O=C1CN(c2cc(N3CCC[C@@H]3CO)nc[nH+]2)CCN1CC(F)(F)F ZINC000286261660 489374086 /nfs/dbraw/zinc/37/40/86/489374086.db2.gz FCDXVLPTBBINQQ-LLVKDONJSA-N 1 2 359.352 0.649 50 0 FCAALO COc1cccc(OCC[NH+]2CCN(C(=O)NCCC(N)=O)CC2)c1 ZINC000426428360 489566730 /nfs/dbraw/zinc/56/67/30/489566730.db2.gz QMLSGEGTEJZFRW-UHFFFAOYSA-N 1 2 350.419 0.277 50 0 FCAALO COc1ccc(OC)c(CNC(=O)N2CC[NH+](CCn3cncn3)CC2)c1 ZINC000426513818 489572421 /nfs/dbraw/zinc/57/24/21/489572421.db2.gz ZVHRQHFTPGAKRW-UHFFFAOYSA-N 1 2 374.445 0.823 50 0 FCAALO CC[C@H](NC(=O)N1CC[NH+](CC(=O)N2CCCC2)CC1)c1cnn(C)c1 ZINC000426535486 489573928 /nfs/dbraw/zinc/57/39/28/489573928.db2.gz MKXRNKAUSRGDSJ-INIZCTEOSA-N 1 2 362.478 0.821 50 0 FCAALO OCCNc1nc(NCc2nc3ccc(F)cc3[nH]2)cc([C@@H]2CCOC2)[nH+]1 ZINC000426574847 489575445 /nfs/dbraw/zinc/57/54/45/489575445.db2.gz HSQURBCKHGCPNL-LLVKDONJSA-N 1 2 372.404 0.856 50 0 FCAALO Cn1c(CNC(=O)N2CC[NH+](CCn3cncn3)CC2)nc2ccccc21 ZINC000426651435 489577880 /nfs/dbraw/zinc/57/78/80/489577880.db2.gz WTNVRHFCVBOFMY-UHFFFAOYSA-N 1 2 368.445 0.692 50 0 FCAALO Cn1ccnc1[C@@H](NC(=O)N1CC[NH+](CCn2cncn2)CC1)C1CC1 ZINC000534638599 490391148 /nfs/dbraw/zinc/39/11/48/490391148.db2.gz JZIKIJLGXMANSE-HNNXBMFYSA-N 1 2 358.450 0.490 50 0 FCAALO CC(C)Nc1cc(-c2ccc(C(=O)N3CC[C@](O)(CO)C3)cc2)[nH+]c(N)n1 ZINC000534670792 490396297 /nfs/dbraw/zinc/39/62/97/490396297.db2.gz NJDBIISRSIVMBT-LJQANCHMSA-N 1 2 371.441 0.537 50 0 FCAALO O=C(CCn1cnc2ccccc21)N1CC[NH+](CCn2cncn2)CC1 ZINC000525342119 490598666 /nfs/dbraw/zinc/59/86/66/490598666.db2.gz WMBIKMFIAKACCG-UHFFFAOYSA-N 1 2 353.430 0.862 50 0 FCAALO Cc1nc(N)sc1CC(=O)N1CCCO[C@@H](C[NH+]2CCOCC2)C1 ZINC000584891114 491718644 /nfs/dbraw/zinc/71/86/44/491718644.db2.gz BQDKJQAJYDHNNX-ZDUSSCGKSA-N 1 2 354.476 0.526 50 0 FCAALO COc1cccc(-n2cc(CNS(=O)(=O)N3CC[NH+](C)CC3)cn2)c1 ZINC000670474182 493571291 /nfs/dbraw/zinc/57/12/91/493571291.db2.gz FBXWNAAXBKTZDM-UHFFFAOYSA-N 1 2 365.459 0.463 50 0 FCAALO COc1cc(C[N@@H+]2CC[C@H](NC(C)=O)C2)cc(Cl)c1OCC(N)=O ZINC000216392089 522392713 /nfs/dbraw/zinc/39/27/13/522392713.db2.gz IKKKJCBNPOKDOG-LBPRGKRZSA-N 1 2 355.822 0.923 50 0 FCAALO COc1cc(C[N@H+]2CC[C@H](NC(C)=O)C2)cc(Cl)c1OCC(N)=O ZINC000216392089 522392725 /nfs/dbraw/zinc/39/27/25/522392725.db2.gz IKKKJCBNPOKDOG-LBPRGKRZSA-N 1 2 355.822 0.923 50 0 FCAALO CCn1c(C[NH+]2CCCC2)nnc1C1CCN(C(=O)CNC(N)=O)CC1 ZINC000082096159 523187398 /nfs/dbraw/zinc/18/73/98/523187398.db2.gz GAQRWGAWRSMQBG-UHFFFAOYSA-N 1 2 363.466 0.268 50 0 FCAALO C[C@@H](C(=O)NC1CC1)[NH+]1CCN(CC(=O)Nc2ccc(Cl)cn2)CC1 ZINC000083966547 524161706 /nfs/dbraw/zinc/16/17/06/524161706.db2.gz AXTRLURRTCGYHP-LBPRGKRZSA-N 1 2 365.865 0.958 50 0 FCAALO C[C@H](C(=O)NC1CC1)[NH+]1CCN(CC(=O)Nc2ccc(Cl)cn2)CC1 ZINC000083966549 526024577 /nfs/dbraw/zinc/02/45/77/526024577.db2.gz AXTRLURRTCGYHP-GFCCVEGCSA-N 1 2 365.865 0.958 50 0 FCAALO Cc1cnccc1CN(C)C(=O)[C@H]1CCC(=O)N(CC[NH+]2CCOCC2)C1 ZINC000020775615 526227493 /nfs/dbraw/zinc/22/74/93/526227493.db2.gz TXXGMSSGPFQBAM-SFHVURJKSA-N 1 2 374.485 0.919 50 0 FCAALO O=C(C[NH+]1CCN(c2ncccn2)CC1)NCCc1ccc2c(c1)OCO2 ZINC000091416464 526784141 /nfs/dbraw/zinc/78/41/41/526784141.db2.gz GWMQLBQMISSEKD-UHFFFAOYSA-N 1 2 369.425 0.686 50 0 FCAALO NC(=O)C[N@@H+]1CCC[C@@H](C(=O)NCCCc2nc3ccc(F)cc3[nH]2)C1 ZINC000091305808 526882666 /nfs/dbraw/zinc/88/26/66/526882666.db2.gz ODDPJNSTAGBQOQ-GFCCVEGCSA-N 1 2 361.421 0.948 50 0 FCAALO NC(=O)C[N@H+]1CCC[C@@H](C(=O)NCCCc2nc3ccc(F)cc3[nH]2)C1 ZINC000091305808 526882673 /nfs/dbraw/zinc/88/26/73/526882673.db2.gz ODDPJNSTAGBQOQ-GFCCVEGCSA-N 1 2 361.421 0.948 50 0 FCAALO O=C(Cn1cc[nH+]c1-c1ccccc1)N1CCN(C(=O)c2nc[nH]n2)CC1 ZINC000091587502 527393190 /nfs/dbraw/zinc/39/31/90/527393190.db2.gz XHLSNFXXPIEVGF-UHFFFAOYSA-N 1 2 365.397 0.653 50 0 FCAALO O=C(NCCC[NH+]1CCOCC1)[C@@H]1CCCN(c2ncnc3[nH]cnc32)C1 ZINC000020621839 527670944 /nfs/dbraw/zinc/67/09/44/527670944.db2.gz NRHWLHKAYWXSPF-CQSZACIVSA-N 1 2 373.461 0.408 50 0 FCAALO COc1ccc(NC(=O)C[NH+]2CCN(c3ccnc4nncn43)CC2)cc1 ZINC000244708124 536766787 /nfs/dbraw/zinc/76/67/87/536766787.db2.gz KNYHUPFDGFYEIT-UHFFFAOYSA-N 1 2 367.413 0.894 50 0 FCAALO C[C@H](C(=O)N1CCOCC1)[NH+]1CCN(Cc2cnc3ccccc3n2)CC1 ZINC000585094182 571320396 /nfs/dbraw/zinc/32/03/96/571320396.db2.gz NNOULBFRJMEHOU-MRXNPFEDSA-N 1 2 369.469 0.995 50 0 FCAALO C[C@H](C(=O)N1CCOCC1)N1CC[NH+](Cc2cnc3ccccc3n2)CC1 ZINC000585094182 571320397 /nfs/dbraw/zinc/32/03/97/571320397.db2.gz NNOULBFRJMEHOU-MRXNPFEDSA-N 1 2 369.469 0.995 50 0 FCAALO COCc1noc(C[N@@H+]2CCC[C@H](CNC(=O)C3CCOCC3)C2)n1 ZINC000952968866 674481742 /nfs/dbraw/zinc/48/17/42/674481742.db2.gz GCMHVOJMFSASQD-CYBMUJFWSA-N 1 2 352.435 0.971 50 0 FCAALO COCc1noc(C[N@H+]2CCC[C@H](CNC(=O)C3CCOCC3)C2)n1 ZINC000952968866 674481745 /nfs/dbraw/zinc/48/17/45/674481745.db2.gz GCMHVOJMFSASQD-CYBMUJFWSA-N 1 2 352.435 0.971 50 0 FCAALO Cc1cccn2c(CC(=O)N3CCC(NS(C)(=O)=O)CC3)c[nH+]c12 ZINC000091391036 674520976 /nfs/dbraw/zinc/52/09/76/674520976.db2.gz UFIBSCBQODKPNW-UHFFFAOYSA-N 1 2 350.444 0.725 50 0 FCAALO CCCc1cn(C2CCN(C(=O)C[C@H]3C(=O)NCC[N@H+]3CC)CC2)nn1 ZINC000023505019 1181771183 /nfs/dbraw/zinc/77/11/83/1181771183.db2.gz YILUXCARTTYUKC-INIZCTEOSA-N 1 2 362.478 0.605 50 0 FCAALO CCCc1cn(C2CCN(C(=O)C[C@H]3C(=O)NCC[N@@H+]3CC)CC2)nn1 ZINC000023505019 1181771189 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C[NH+]1CCN(C(=O)c2cc3n(n2)CCN(C(=O)[C@@]2(C)CCCO2)C3)CC1 ZINC000065495531 488318607 /nfs/dbraw/zinc/31/86/07/488318607.db2.gz OKFWYSMTXIYPRA-GOSISDBHSA-N 1 2 361.446 0.182 50 0 FCAALO C[C@@H]1C[N@@H+](C[C@@H]2CCCN2C(=O)N[C@@H]2CCS(=O)(=O)C2)C[C@H](C)O1 ZINC000065565436 488319160 /nfs/dbraw/zinc/31/91/60/488319160.db2.gz VFMBPNLYFRGHHS-BARDWOONSA-N 1 2 359.492 0.457 50 0 FCAALO C[C@@H]1C[N@H+](C[C@@H]2CCCN2C(=O)N[C@@H]2CCS(=O)(=O)C2)C[C@H](C)O1 ZINC000065565436 488319164 /nfs/dbraw/zinc/31/91/64/488319164.db2.gz VFMBPNLYFRGHHS-BARDWOONSA-N 1 2 359.492 0.457 50 0 FCAALO CCn1cc[nH+]c1CNS(=O)(=O)c1sc2c(c1C(=O)[O-])CC[NH2+]C2 ZINC000067674329 488355177 /nfs/dbraw/zinc/35/51/77/488355177.db2.gz ITGFLRSLFAVXDB-UHFFFAOYSA-N 1 2 370.456 0.787 50 0 FCAALO CN1CC[NH+]([C@H]2CN(C(=O)Cc3ccc(F)c(F)c3F)C[C@@H]2O)CC1 ZINC000067742479 488355586 /nfs/dbraw/zinc/35/55/86/488355586.db2.gz MGENJLCBYSOLSI-KBPBESRZSA-N 1 2 357.376 0.466 50 0 FCAALO CCn1c([C@@H]2CCCN(C(=O)c3[nH]nc4c3C[N@H+](C)CC4)C2)nn(C)c1=O 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CC[C@H](CO)[NH+]1CCN(S(=O)(=O)c2ccc(F)c(NC(C)=O)c2)CC1 ZINC000089943545 488459429 /nfs/dbraw/zinc/45/94/29/488459429.db2.gz KHFCNMBRHAHMII-CYBMUJFWSA-N 1 2 373.450 0.861 50 0 FCAALO CC(C)Oc1cc(N[C@@H]2CCN(C(=O)c3ccccn3)C[C@H]2O)nc(N)[nH+]1 ZINC000244764009 488461955 /nfs/dbraw/zinc/46/19/55/488461955.db2.gz OZQFRNTZKOHSFR-TZMCWYRMSA-N 1 2 372.429 0.929 50 0 FCAALO CC(C)Oc1cc(N[C@@H]2CCN(C(=O)c3ccccn3)C[C@H]2O)[nH+]c(N)n1 ZINC000244764009 488461958 /nfs/dbraw/zinc/46/19/58/488461958.db2.gz OZQFRNTZKOHSFR-TZMCWYRMSA-N 1 2 372.429 0.929 50 0 FCAALO C[C@@H](C(=O)Nc1nccs1)[NH+]1CCC(c2nnc(CO)n2C)CC1 ZINC000244874253 488462581 /nfs/dbraw/zinc/46/25/81/488462581.db2.gz WXJRXMIBRWHYKB-JTQLQIEISA-N 1 2 350.448 0.971 50 0 FCAALO CCC(=O)N1CCc2[nH]c[nH+]c2C12CCN(C(=O)[C@@H]1CN(C)C(=O)N1)CC2 ZINC000091319908 488462684 /nfs/dbraw/zinc/46/26/84/488462684.db2.gz VTAGKLFTZOTRHD-ZDUSSCGKSA-N 1 2 374.445 0.046 50 0 FCAALO Cc1noc(C)c1S(=O)(=O)N1CC[N@@H+](C)[C@]2(C1)CCNC(=O)CC2 ZINC000091425467 488463490 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FCAALO Nc1nc(N2CCC[C@H](c3cc(=O)[nH]cn3)C2)cc(N2CCOCC2)[nH+]1 ZINC000065452296 488318454 /nfs/dbraw/zinc/31/84/54/488318454.db2.gz CEOBAWMBFGLVMX-LBPRGKRZSA-N 1 2 357.418 0.363 50 0 FCAALO CCNC(=O)CN1CCN(C(=O)c2cccc(C[NH+]3CCOCC3)c2)CC1 ZINC000065591826 488319554 /nfs/dbraw/zinc/31/95/54/488319554.db2.gz NGKOEOFSRAIPRQ-UHFFFAOYSA-N 1 2 374.485 0.413 50 0 FCAALO C[NH+]1CCN(S(=O)(=O)Cc2ccc(C(=O)N3CCOCC3)cc2)CC1 ZINC000067621554 488353906 /nfs/dbraw/zinc/35/39/06/488353906.db2.gz DGPGXANHTSTBBC-UHFFFAOYSA-N 1 2 367.471 0.236 50 0 FCAALO C[N@@H+]1CCNC(=O)C12CCN(C(=O)c1cc(=O)c3ccccc3[nH]1)CC2 ZINC000067724568 488355536 /nfs/dbraw/zinc/35/55/36/488355536.db2.gz VIWRGJZBBPQCLK-UHFFFAOYSA-N 1 2 354.410 0.565 50 0 FCAALO C[N@H+]1CCNC(=O)C12CCN(C(=O)c1cc(=O)c3ccccc3[nH]1)CC2 ZINC000067724568 488355538 /nfs/dbraw/zinc/35/55/38/488355538.db2.gz VIWRGJZBBPQCLK-UHFFFAOYSA-N 1 2 354.410 0.565 50 0 FCAALO Cc1ccccc1N1CCN(c2[nH+]cccc2CNC(=O)C(N)=O)CC1 ZINC000067726357 488355633 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CCOc1ccc(C[N@H+]2CCNC(=O)[C@@H]2CC(=O)N2CCOCC2)cc1 ZINC000072139092 488377919 /nfs/dbraw/zinc/37/79/19/488377919.db2.gz WJGKMBGEVMWFBE-KRWDZBQOSA-N 1 2 361.442 0.635 50 0 FCAALO O=C(c1ccc(-c2nnc[nH]2)cc1)N1CC[NH2+]C[C@@H]1C(=O)N1CCCC1 ZINC000072129006 488377963 /nfs/dbraw/zinc/37/79/63/488377963.db2.gz IYJKOTOBZGMDLZ-OAHLLOKOSA-N 1 2 354.414 0.508 50 0 FCAALO CC(C)[N@@H+]1CCNC(=O)[C@H]1CC(=O)NCCc1nnc(-c2cccnc2)[nH]1 ZINC000072147754 488378407 /nfs/dbraw/zinc/37/84/07/488378407.db2.gz LDSGIUGXOIHKFY-CQSZACIVSA-N 1 2 371.445 0.124 50 0 FCAALO CC(C)[N@H+]1CCNC(=O)[C@H]1CC(=O)NCCc1nnc(-c2cccnc2)[nH]1 ZINC000072147754 488378408 /nfs/dbraw/zinc/37/84/08/488378408.db2.gz LDSGIUGXOIHKFY-CQSZACIVSA-N 1 2 371.445 0.124 50 0 FCAALO COC(=O)[C@H](Cc1c[nH+]c[nH]1)NC(=O)c1cn(Cc2ccccc2F)nn1 ZINC000072168017 488378920 /nfs/dbraw/zinc/37/89/20/488378920.db2.gz FBIBXUSTMBBASI-AWEZNQCLSA-N 1 2 372.360 0.703 50 0 FCAALO COC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)c1cn(Cc2ccccc2F)nn1 ZINC000072168017 488378921 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C[NH+]1CCN(S(=O)(=O)N2CCN(Cc3ccncc3Cl)CC2)CC1 ZINC000075625501 488397590 /nfs/dbraw/zinc/39/75/90/488397590.db2.gz LBKUOPPGWHDYCQ-UHFFFAOYSA-N 1 2 373.910 0.345 50 0 FCAALO Cc1[nH][nH]c(=O)c1CC(=O)N1CCC(c2nnc(C[NH+](C)C)n2C)CC1 ZINC000077390009 488412577 /nfs/dbraw/zinc/41/25/77/488412577.db2.gz CAPBDOOZAOVJQP-UHFFFAOYSA-N 1 2 361.450 0.563 50 0 FCAALO Cn1c(C[NH+]2CCCCC2)nnc1C1CCN(C(=O)C2(C(N)=O)CC2)CC1 ZINC000077564217 488415528 /nfs/dbraw/zinc/41/55/28/488415528.db2.gz YSPZDZKUZMBVTR-UHFFFAOYSA-N 1 2 374.489 0.773 50 0 FCAALO CN1CCO[C@H]2C[N@H+](CC(=O)Nc3ccc(N4CCOCC4)cc3)C[C@@H]21 ZINC000079109536 488427280 /nfs/dbraw/zinc/42/72/80/488427280.db2.gz LVTKZRKCMDISSK-ROUUACIJSA-N 1 2 360.458 0.477 50 0 FCAALO CN1CCO[C@H]2C[N@@H+](CC(=O)Nc3ccc(N4CCOCC4)cc3)C[C@@H]21 ZINC000079109536 488427282 /nfs/dbraw/zinc/42/72/82/488427282.db2.gz LVTKZRKCMDISSK-ROUUACIJSA-N 1 2 360.458 0.477 50 0 FCAALO C[N@@H+]1CCO[C@H]2CN(CC(=O)Nc3ccc(N4CCOCC4)cc3)C[C@@H]21 ZINC000079109536 488427283 /nfs/dbraw/zinc/42/72/83/488427283.db2.gz LVTKZRKCMDISSK-ROUUACIJSA-N 1 2 360.458 0.477 50 0 FCAALO C[N@H+]1CCO[C@H]2CN(CC(=O)Nc3ccc(N4CCOCC4)cc3)C[C@@H]21 ZINC000079109536 488427285 /nfs/dbraw/zinc/42/72/85/488427285.db2.gz LVTKZRKCMDISSK-ROUUACIJSA-N 1 2 360.458 0.477 50 0 FCAALO Cn1cc[nH+]c1CN1CCN(C(=O)c2nc3ccccc3[nH]c2=O)CC1 ZINC000217506579 488442226 /nfs/dbraw/zinc/44/22/26/488442226.db2.gz NKVZQOTZJSFGLV-UHFFFAOYSA-N 1 2 352.398 0.615 50 0 FCAALO CN(C)C(=O)NCc1cc2n(n1)CC[N@H+](Cc1cnc(N(C)C)nc1)C2 ZINC000082119950 488445709 /nfs/dbraw/zinc/44/57/09/488445709.db2.gz SVAGIRTYFLKVNO-UHFFFAOYSA-N 1 2 358.450 0.526 50 0 FCAALO CN(C)C(=O)NCc1cc2n(n1)CC[N@@H+](Cc1cnc(N(C)C)nc1)C2 ZINC000082119950 488445712 /nfs/dbraw/zinc/44/57/12/488445712.db2.gz SVAGIRTYFLKVNO-UHFFFAOYSA-N 1 2 358.450 0.526 50 0 FCAALO COCCNc1[nH+]c2cc(C(=O)NCc3nnc(N)s3)ccc2n1C ZINC000222357864 488446818 /nfs/dbraw/zinc/44/68/18/488446818.db2.gz LPEBLBCPDSZTAQ-UHFFFAOYSA-N 1 2 361.431 0.995 50 0 FCAALO 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O=C(C[C@@H]1NC(=O)N(CCc2cccc(F)c2)C1=O)NCCc1c[nH]c[nH+]1 ZINC000170625171 488814386 /nfs/dbraw/zinc/81/43/86/488814386.db2.gz BPLRYZMJLPMHTD-HNNXBMFYSA-N 1 2 373.388 0.761 50 0 FCAALO Cn1ccc(NC(=O)C[NH+]2CCC3(C[C@H](c4ccccc4)C(=O)N3)CC2)n1 ZINC000426492816 489571098 /nfs/dbraw/zinc/57/10/98/489571098.db2.gz NMAQUENUXGWJIK-MRXNPFEDSA-N 1 2 367.453 1.497 50 0 FCAALO O=C(Nc1cccc(-n2cnnc2)c1)N1CC[NH+](CCOCCO)CC1 ZINC000426504424 489571685 /nfs/dbraw/zinc/57/16/85/489571685.db2.gz FAGPWJMKRRXBMG-UHFFFAOYSA-N 1 2 360.418 0.426 50 0 FCAALO CC[C@@H](NC(=O)N1CC[NH+](CC(=O)N2CCCC2)CC1)c1cnn(C)c1 ZINC000426535489 489573723 /nfs/dbraw/zinc/57/37/23/489573723.db2.gz MKXRNKAUSRGDSJ-MRXNPFEDSA-N 1 2 362.478 0.821 50 0 FCAALO Cc1ccc(C[N@@H+]2CCNC(=O)[C@@H]2CC(=O)N(C)CCc2ncon2)cc1 ZINC000426549914 489574513 /nfs/dbraw/zinc/57/45/13/489574513.db2.gz KPXGFFOKGAZBST-INIZCTEOSA-N 1 2 371.441 0.770 50 0 FCAALO Cc1ccc(C[N@H+]2CCNC(=O)[C@@H]2CC(=O)N(C)CCc2ncon2)cc1 ZINC000426549914 489574514 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50 0 FCAALO COc1ccc(C[NH+]2CCN(c3cc(=O)[nH]c(N)n3)CC2)c(OC)c1C ZINC000097732647 132230840 /nfs/dbraw/zinc/23/08/40/132230840.db2.gz UXEZDWICAFDQAV-UHFFFAOYSA-N 1 2 359.430 1.000 50 0 FCAALO COc1ccc(C[NH+]2CCN(c3cc(=O)nc(N)[nH]3)CC2)c(OC)c1C ZINC000097732647 132230844 /nfs/dbraw/zinc/23/08/44/132230844.db2.gz UXEZDWICAFDQAV-UHFFFAOYSA-N 1 2 359.430 1.000 50 0 FCAALO O=C1C[C@@H]([NH+]2CCN(c3cnccn3)CC2)C(=O)N1CCc1ccccc1 ZINC000103022544 132236069 /nfs/dbraw/zinc/23/60/69/132236069.db2.gz METSEUBCUDVXDK-QGZVFWFLSA-N 1 2 365.437 0.969 50 0 FCAALO Cc1cccc(N2CC[NH+](CC(=O)N3CCC[C@](O)(CO)CC3)CC2)c1 ZINC000221432120 132276749 /nfs/dbraw/zinc/27/67/49/132276749.db2.gz NJFYTSNLVDUBQN-HXUWFJFHSA-N 1 2 361.486 0.853 50 0 FCAALO Cc1nc2c(c(C)n1)C[C@@H](C[NH+]1CCN(c3cc(=O)[nH]c(N)n3)CC1)O2 ZINC000253537129 132294273 /nfs/dbraw/zinc/29/42/73/132294273.db2.gz YUMOXLOXJMMLOR-LBPRGKRZSA-N 1 2 357.418 0.297 50 0 FCAALO Cc1nc2c(c(C)n1)C[C@@H](C[NH+]1CCN(c3cc(=O)nc(N)[nH]3)CC1)O2 ZINC000253537129 132294275 /nfs/dbraw/zinc/29/42/75/132294275.db2.gz YUMOXLOXJMMLOR-LBPRGKRZSA-N 1 2 357.418 0.297 50 0 FCAALO Cc1nc(C)c(CC(=O)NCc2ccc[nH+]c2N2CCOCC2)c(=O)[nH]1 ZINC000031285374 136117328 /nfs/dbraw/zinc/11/73/28/136117328.db2.gz BTXABANXHOWZCO-UHFFFAOYSA-N 1 2 357.414 0.477 50 0 FCAALO O=C(NCC[NH+]1CCN(c2ccc(F)cc2)CC1)C(=O)Nc1ccon1 ZINC000056997837 136128103 /nfs/dbraw/zinc/12/81/03/136128103.db2.gz BTNZTRKFHLUICF-UHFFFAOYSA-N 1 2 361.377 0.691 50 0 FCAALO C[C@@H](NC(=O)N1CCN(c2cccc[nH+]2)CC1)C(=O)Nc1cnn(C)c1 ZINC000071328962 136138936 /nfs/dbraw/zinc/13/89/36/136138936.db2.gz GLIZYEFOUQIOLT-CYBMUJFWSA-N 1 2 357.418 0.674 50 0 FCAALO Cn1c(C[NH+]2CCC(O)CC2)nnc1[C@H]1CCCN(c2cccnn2)C1 ZINC000072417930 136145747 /nfs/dbraw/zinc/14/57/47/136145747.db2.gz WGOZERJIEQSGRI-AWEZNQCLSA-N 1 2 357.462 0.946 50 0 FCAALO CC(=O)c1cn(N2CC[NH+](C)CC2)c(=O)n(Cc2ccc(F)cc2)c1=O ZINC000003116900 487470607 /nfs/dbraw/zinc/47/06/07/487470607.db2.gz NIMNEWNRPQGRMF-UHFFFAOYSA-N 1 2 360.389 0.283 50 0 FCAALO O=C(NCCCn1cc[nH+]c1)C(=O)Nc1cc2c3c(c1)CCCN3C(=O)C2 ZINC000004316706 487476150 /nfs/dbraw/zinc/47/61/50/487476150.db2.gz BEPMZGNLDXKVHN-UHFFFAOYSA-N 1 2 367.409 0.863 50 0 FCAALO O=C(NCCCn1cc[nH+]c1)C1CCN(c2ncnc3nc[nH]c32)CC1 ZINC000009060252 487523758 /nfs/dbraw/zinc/52/37/58/487523758.db2.gz CKFXKPRRXBKYEO-UHFFFAOYSA-N 1 2 354.418 0.972 50 0 FCAALO O=C(NCCCn1cc[nH+]c1)C1CCN(c2ncnc3[nH]cnc32)CC1 ZINC000009060252 487523761 /nfs/dbraw/zinc/52/37/61/487523761.db2.gz CKFXKPRRXBKYEO-UHFFFAOYSA-N 1 2 354.418 0.972 50 0 FCAALO Cc1cc(C(=O)N[C@@H]2CC[N@H+](Cc3nc(-c4ccco4)no3)C[C@H]2O)no1 ZINC000299791013 488874171 /nfs/dbraw/zinc/87/41/71/488874171.db2.gz CIPGIMJJRVKHQD-DGCLKSJQSA-N 1 2 373.369 0.991 50 0 FCAALO Cc1cc(C(=O)N[C@@H]2CC[N@@H+](Cc3nc(-c4ccco4)no3)C[C@H]2O)no1 ZINC000299791013 488874173 /nfs/dbraw/zinc/87/41/73/488874173.db2.gz CIPGIMJJRVKHQD-DGCLKSJQSA-N 1 2 373.369 0.991 50 0 FCAALO COCc1nnc(NC(=O)C[NH+]2CCC3(CCC(=O)N(C)C3)CC2)s1 ZINC000299778401 488873329 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COc1ccc(C[N@@H+](C)CC(=O)c2c(N)n(C3CC3)c(=O)[nH]c2=O)cc1 ZINC000014094195 487567872 /nfs/dbraw/zinc/56/78/72/487567872.db2.gz ISNDABGXJJXTTM-UHFFFAOYSA-N 1 2 358.398 0.777 50 0 FCAALO Cn1nnnc1SCC(=O)NC[C@H]1C[N@H+](Cc2ccccc2)CCO1 ZINC000014076797 487568127 /nfs/dbraw/zinc/56/81/27/487568127.db2.gz DSMMVXOOECEFOE-AWEZNQCLSA-N 1 2 362.459 0.319 50 0 FCAALO Cn1nnnc1SCC(=O)NC[C@H]1C[N@@H+](Cc2ccccc2)CCO1 ZINC000014076797 487568136 /nfs/dbraw/zinc/56/81/36/487568136.db2.gz DSMMVXOOECEFOE-AWEZNQCLSA-N 1 2 362.459 0.319 50 0 FCAALO CC(C)(CNC(=O)Nc1ccc(S(N)(=O)=O)cc1)[NH+]1CCOCC1 ZINC000014135039 487568796 /nfs/dbraw/zinc/56/87/96/487568796.db2.gz KKIHEUWIVXYRSH-UHFFFAOYSA-N 1 2 356.448 0.566 50 0 FCAALO Cc1ccc(C[N@@H+]2CCNC(=O)[C@H]2CC(=O)NCCc2cnccn2)o1 ZINC000015067283 487577053 /nfs/dbraw/zinc/57/70/53/487577053.db2.gz ZGSBRAHMYUBICO-MRXNPFEDSA-N 1 2 357.414 0.427 50 0 FCAALO Cc1ccc(C[N@H+]2CCNC(=O)[C@H]2CC(=O)NCCc2cnccn2)o1 ZINC000015067283 487577059 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O=C(C[NH+]1CCN(C(=O)CN2CCc3ccccc32)CC1)N1CCCC1 ZINC000035278961 487796235 /nfs/dbraw/zinc/79/62/35/487796235.db2.gz MQDXIBCMNRTZNA-UHFFFAOYSA-N 1 2 356.470 0.816 50 0 FCAALO CC[NH+]1CCN(S(=O)(=O)CCN2C(=O)c3ccccc3C2=O)CC1 ZINC000035587954 487798790 /nfs/dbraw/zinc/79/87/90/487798790.db2.gz KVNODJJVKMLBIY-UHFFFAOYSA-N 1 2 351.428 0.250 50 0 FCAALO CCc1c(C(=O)NCC[NH+]2CCOCC2)cnn1-c1ccc(OC)nn1 ZINC000040069981 487811425 /nfs/dbraw/zinc/81/14/25/487811425.db2.gz YUGCWTPGGGRDLY-UHFFFAOYSA-N 1 2 360.418 0.295 50 0 FCAALO NC(=O)c1ccc(S(=O)(=O)N2CC[NH+](CCc3ccncc3)CC2)o1 ZINC000040154118 487812735 /nfs/dbraw/zinc/81/27/35/487812735.db2.gz VOXRWGDRRRSUCU-UHFFFAOYSA-N 1 2 364.427 0.323 50 0 FCAALO C[C@@H]1C[NH+](CCNC(=O)c2ccc(S(=O)(=O)NC3CC3)o2)C[C@@H](C)O1 ZINC000040153482 487812892 /nfs/dbraw/zinc/81/28/92/487812892.db2.gz YQYOXMDKNQJNMT-VXGBXAGGSA-N 1 2 371.459 0.559 50 0 FCAALO CON(C)S(=O)(=O)c1ccc(C(=O)N[C@H](C)Cn2cc[nH+]c2)cc1 ZINC000052749771 488181107 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50 0 FCAALO CCOc1ccc(C[N@@H+]2CCN(C(=O)CNC(N)=O)C[C@@H]2CCO)cc1 ZINC000072473955 488381475 /nfs/dbraw/zinc/38/14/75/488381475.db2.gz MXRAQHDFYQMCHD-HNNXBMFYSA-N 1 2 364.446 0.149 50 0 FCAALO CCOc1ccc(C[N@H+]2CCN(C(=O)CNC(N)=O)C[C@@H]2CCO)cc1 ZINC000072473955 488381476 /nfs/dbraw/zinc/38/14/76/488381476.db2.gz MXRAQHDFYQMCHD-HNNXBMFYSA-N 1 2 364.446 0.149 50 0 FCAALO Cc1onc2c1c(C)nn(CCCC(=O)NCC[NH+]1CCOCC1)c2=O ZINC000075403163 488396926 /nfs/dbraw/zinc/39/69/26/488396926.db2.gz SQAOQNFTMQSHQN-UHFFFAOYSA-N 1 2 363.418 0.230 50 0 FCAALO Cc1cn(CC(=O)N2CCCC[C@@H]2CCc2[nH+]ccn2C)c(=O)[nH]c1=O ZINC000077339765 488411341 /nfs/dbraw/zinc/41/13/41/488411341.db2.gz LRPAQSFJMFLOPQ-CQSZACIVSA-N 1 2 359.430 0.592 50 0 FCAALO CN(C)C(=O)CN1CC[N@H+](CCC2CCCCC2)[C@H]2CS(=O)(=O)C[C@H]21 ZINC000077378915 488412066 /nfs/dbraw/zinc/41/20/66/488412066.db2.gz VZICPGRMEAILPC-DLBZAZTESA-N 1 2 371.547 0.828 50 0 FCAALO CN(C)C(=O)CN1CC[N@@H+](CCC2CCCCC2)[C@H]2CS(=O)(=O)C[C@H]21 ZINC000077378915 488412067 /nfs/dbraw/zinc/41/20/67/488412067.db2.gz VZICPGRMEAILPC-DLBZAZTESA-N 1 2 371.547 0.828 50 0 FCAALO CCn1c(N)nc2cc(C(=O)N3CCC(O)(Cn4cc[nH+]c4)CC3)cnc21 ZINC000077408227 488413063 /nfs/dbraw/zinc/41/30/63/488413063.db2.gz LUEFRPZTUPYPBA-UHFFFAOYSA-N 1 2 369.429 0.897 50 0 FCAALO Cn1cnc(S(=O)(=O)N2CCC(c3nnc(C[NH+](C)C)n3C)CC2)c1 ZINC000077505682 488414913 /nfs/dbraw/zinc/41/49/13/488414913.db2.gz ZSTPMEJVYMLDHU-UHFFFAOYSA-N 1 2 367.479 0.179 50 0 FCAALO C[NH+](C)CC(=O)N1CCN(Cc2ccccc2)[C@@H]2CS(=O)(=O)C[C@@H]21 ZINC000077505801 488415080 /nfs/dbraw/zinc/41/50/80/488415080.db2.gz XKAJGHOGPMGBDL-CVEARBPZSA-N 1 2 351.472 0.058 50 0 FCAALO C[N@H+](CCC(=O)NCc1nc2ccc(F)cc2[nH]1)[C@@H]1CCS(=O)(=O)C1 ZINC000215312154 488440018 /nfs/dbraw/zinc/44/00/18/488440018.db2.gz HOFCZKSHMBYYRL-GFCCVEGCSA-N 1 2 368.434 0.827 50 0 FCAALO C[N@@H+](CCC(=O)NCc1nc2ccc(F)cc2[nH]1)[C@@H]1CCS(=O)(=O)C1 ZINC000215312154 488440021 /nfs/dbraw/zinc/44/00/21/488440021.db2.gz HOFCZKSHMBYYRL-GFCCVEGCSA-N 1 2 368.434 0.827 50 0 FCAALO Cc1cn(CC(=O)N[C@H](Cn2cc[nH+]c2)c2ccccc2)c(=O)[nH]c1=O ZINC000215522100 488440617 /nfs/dbraw/zinc/44/06/17/488440617.db2.gz XNUAKDRDSAENAK-OAHLLOKOSA-N 1 2 353.382 0.599 50 0 FCAALO CN(C)S(=O)(=O)N1CC[NH+](Cc2ccccc2Cn2cccn2)CC1 ZINC000216022224 488441244 /nfs/dbraw/zinc/44/12/44/488441244.db2.gz FKRNNWOQRGVPJQ-UHFFFAOYSA-N 1 2 363.487 0.855 50 0 FCAALO Cc1cc(S(=O)(=O)N[C@H]2C[C@H](c3nnc(C[NH+](C)C)n3C)C2)n(C)n1 ZINC000223955723 488449482 /nfs/dbraw/zinc/44/94/82/488449482.db2.gz KIZORPFVCOIWBT-TXEJJXNPSA-N 1 2 367.479 0.143 50 0 FCAALO CC(C)NC(=O)CN1CCN(C(=O)C[N@@H+]2CCc3sccc3C2)CC1 ZINC000225498920 488450339 /nfs/dbraw/zinc/45/03/39/488450339.db2.gz RVIVLLIDQFTZBC-UHFFFAOYSA-N 1 2 364.515 0.775 50 0 FCAALO CC(C)NC(=O)CN1CCN(C(=O)C[N@H+]2CCc3sccc3C2)CC1 ZINC000225498920 488450342 /nfs/dbraw/zinc/45/03/42/488450342.db2.gz RVIVLLIDQFTZBC-UHFFFAOYSA-N 1 2 364.515 0.775 50 0 FCAALO Cn1nc(C(=O)N2CCCSC[C@@H]2C[NH+]2CCOCC2)ccc1=O ZINC000085473296 488451587 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CC(C)(C)c1cc(C[N@H+]2CCn3nc(CNS(C)(=O)=O)cc3C2)[nH]n1 ZINC000299796247 210035995 /nfs/dbraw/zinc/03/59/95/210035995.db2.gz NPIVZLWLTMHDTA-UHFFFAOYSA-N 1 2 366.491 0.969 50 0 FCAALO CN(C)c1nc(N(C)C)c2c([nH+]1)CN(C(=O)c1ccn3nnnc3c1)CC2 ZINC000299791081 210034356 /nfs/dbraw/zinc/03/43/56/210034356.db2.gz CMZQNQGUNPJESZ-UHFFFAOYSA-N 1 2 367.417 0.245 50 0 FCAALO Cc1ccn2c(nnc2C(=O)N[C@@H]2CC[N@H+](Cc3cscn3)C[C@H]2O)n1 ZINC000299754938 210007676 /nfs/dbraw/zinc/00/76/76/210007676.db2.gz CXLCXSSQRAGMEH-CHWSQXEVSA-N 1 2 373.442 0.254 50 0 FCAALO Cc1ccn2c(nnc2C(=O)N[C@@H]2CC[N@@H+](Cc3cscn3)C[C@H]2O)n1 ZINC000299754938 210007678 /nfs/dbraw/zinc/00/76/78/210007678.db2.gz CXLCXSSQRAGMEH-CHWSQXEVSA-N 1 2 373.442 0.254 50 0 FCAALO CCNC(=O)c1ccc(OC)c(S(=O)(=O)N2CC[NH+](CC)CC2)c1 ZINC000016579754 220187644 /nfs/dbraw/zinc/18/76/44/220187644.db2.gz KVIWOFWTEMQGLY-UHFFFAOYSA-N 1 2 355.460 0.771 50 0 FCAALO Cc1cccc2c(=O)[nH]c(CN3CC[NH+](CC(=O)NC4CC4)CC3)nc12 ZINC000022912559 211368299 /nfs/dbraw/zinc/36/82/99/211368299.db2.gz JNKDTGSGLLBFIZ-UHFFFAOYSA-N 1 2 355.442 0.628 50 0 FCAALO Cc1cccc2nc(CN3CC[NH+](CC(=O)NC4CC4)CC3)cc(=O)n12 ZINC000022789276 211363834 /nfs/dbraw/zinc/36/38/34/211363834.db2.gz YFHCPYADOKXARX-UHFFFAOYSA-N 1 2 355.442 0.399 50 0 FCAALO Cc1cccc2nc(C[NH+]3CCN(CC(=O)NC4CC4)CC3)cc(=O)n12 ZINC000022789276 211363840 /nfs/dbraw/zinc/36/38/40/211363840.db2.gz YFHCPYADOKXARX-UHFFFAOYSA-N 1 2 355.442 0.399 50 0 FCAALO O=C(NCCCn1cc[nH+]c1)c1ccc(S(=O)(=O)N2CCOCC2)o1 ZINC000022342997 211348345 /nfs/dbraw/zinc/34/83/45/211348345.db2.gz PSSTUNJKRJPEFE-UHFFFAOYSA-N 1 2 368.415 0.317 50 0 FCAALO CCC[NH+]1CCN(S(=O)(=O)c2ccc(-n3cnnn3)c(C)c2)CC1 ZINC000021178197 211311519 /nfs/dbraw/zinc/31/15/19/211311519.db2.gz KXOQISQATAHKDX-UHFFFAOYSA-N 1 2 350.448 0.687 50 0 FCAALO CCOC(=O)N1CCC(Nc2c(=O)c(=O)c2N2CC[NH+](C)CC2)CC1 ZINC000021158173 211308921 /nfs/dbraw/zinc/30/89/21/211308921.db2.gz MCOGSRHMTPDVNU-UHFFFAOYSA-N 1 2 350.419 0.067 50 0 FCAALO CC1CC[NH+](Cc2nnnn2CCCC(=O)N2CCC[C@H]2CO)CC1 ZINC000014976525 211110514 /nfs/dbraw/zinc/11/05/14/211110514.db2.gz OOHQOPZUELXEJB-HNNXBMFYSA-N 1 2 350.467 0.669 50 0 FCAALO COc1cc(C(=O)N2CC[NH+](C)CC2)c(N(C)S(C)(=O)=O)cc1OC ZINC000013582681 211040266 /nfs/dbraw/zinc/04/02/66/211040266.db2.gz LOVSDSOAOUBCMM-UHFFFAOYSA-N 1 2 371.459 0.487 50 0 FCAALO O=C(NCCC[NH+]1CCOCC1)c1nnc(Cc2ccc3c(c2)OCO3)o1 ZINC000013364095 211032000 /nfs/dbraw/zinc/03/20/00/211032000.db2.gz NCIYHGZJKWQBPP-UHFFFAOYSA-N 1 2 374.397 0.841 50 0 FCAALO O=S(=O)(c1cccs1)[C@H]1CS(=O)(=O)C[C@@H]1[NH2+]C[C@H]1CCCO1 ZINC000013371082 211032913 /nfs/dbraw/zinc/03/29/13/211032913.db2.gz LMRDLAWDSZPAAU-WOPDTQHZSA-N 1 2 365.498 0.456 50 0 FCAALO CC(=O)Nc1ccc(SCCCC(=O)NCC[NH+]2CCOCC2)nn1 ZINC000021148897 220353827 /nfs/dbraw/zinc/35/38/27/220353827.db2.gz MNIJXNWLBLNGAV-UHFFFAOYSA-N 1 2 367.475 0.756 50 0 FCAALO O=C(NCC[NH+]1CCOCC1)N[C@@H]1CC(=O)N(c2ccc(F)cc2)C1 ZINC000022664594 220393756 /nfs/dbraw/zinc/39/37/56/220393756.db2.gz XSRQAWBCSMNZPJ-CQSZACIVSA-N 1 2 350.394 0.562 50 0 FCAALO CNC(=O)NC(=O)[C@@H](C)[NH+]1CCC(NS(=O)(=O)c2ccccc2)CC1 ZINC000054639078 221054231 /nfs/dbraw/zinc/05/42/31/221054231.db2.gz MSZOYCDUPDAESC-GFCCVEGCSA-N 1 2 368.459 0.273 50 0 FCAALO Nc1nc(N2CC[NH+](Cc3ccc(-n4cncn4)cc3)CC2)cc(=O)[nH]1 ZINC000065403454 221212403 /nfs/dbraw/zinc/21/24/03/221212403.db2.gz IQMCREKTXJGAIB-UHFFFAOYSA-N 1 2 352.402 0.255 50 0 FCAALO CN(Cc1ccccc1)c1[nH+]cccc1CNC(=O)Cn1nnnc1N ZINC000067774198 221284288 /nfs/dbraw/zinc/28/42/88/221284288.db2.gz PYMYTXKVKLVSKY-UHFFFAOYSA-N 1 2 352.402 0.603 50 0 FCAALO O=C(c1cccnc1)N1C[C@H]2OC(=O)N(CCC[NH+]3CCOCC3)[C@H]2C1 ZINC000067786855 221286260 /nfs/dbraw/zinc/28/62/60/221286260.db2.gz VERTYGFWODGGMJ-JKSUJKDBSA-N 1 2 360.414 0.449 50 0 FCAALO O=C(NCc1nn[nH]n1)c1cc2n(n1)CCC[N@H+](Cc1ccccc1)C2 ZINC000067871687 221298413 /nfs/dbraw/zinc/29/84/13/221298413.db2.gz ZEGADBMKCHLGDM-UHFFFAOYSA-N 1 2 352.402 0.732 50 0 FCAALO O=C(NCc1nn[nH]n1)c1cc2n(n1)CCC[N@@H+](Cc1ccccc1)C2 ZINC000067871687 221298416 /nfs/dbraw/zinc/29/84/16/221298416.db2.gz ZEGADBMKCHLGDM-UHFFFAOYSA-N 1 2 352.402 0.732 50 0 FCAALO C[N@@H+]1CCNC(=O)C12CCN(S(=O)(=O)c1cccc(Cl)c1)CC2 ZINC000067883955 221301409 /nfs/dbraw/zinc/30/14/09/221301409.db2.gz WDFBEDOOHNMPFN-UHFFFAOYSA-N 1 2 357.863 0.925 50 0 FCAALO C[N@H+]1CCNC(=O)C12CCN(S(=O)(=O)c1cccc(Cl)c1)CC2 ZINC000067883955 221301412 /nfs/dbraw/zinc/30/14/12/221301412.db2.gz WDFBEDOOHNMPFN-UHFFFAOYSA-N 1 2 357.863 0.925 50 0 FCAALO COc1cn(CC(=O)N2CC[NH+](Cc3ccccc3)CC2)c(CO)cc1=O ZINC000071282482 221338071 /nfs/dbraw/zinc/33/80/71/221338071.db2.gz KIBHWPHHIQIQAU-UHFFFAOYSA-N 1 2 371.437 0.694 50 0 FCAALO COC[C@@H](C)NC(=O)c1ccc(CS(=O)(=O)N2CC[NH+](C)CC2)cc1 ZINC000071375634 221344959 /nfs/dbraw/zinc/34/49/59/221344959.db2.gz COYUXMVKQDLHBI-CQSZACIVSA-N 1 2 369.487 0.529 50 0 FCAALO COc1cccc(CN2CC[NH2+][C@H](C(=O)[O-])C2)c1OCCn1cc[nH+]c1 ZINC000071763382 221369402 /nfs/dbraw/zinc/36/94/02/221369402.db2.gz OLZWAYKGBLBSJD-HNNXBMFYSA-N 1 2 360.414 0.829 50 0 FCAALO O=C(C[C@@H]1C(=O)NCC[N@H+]1Cc1ccccc1)N1CCc2n[nH]cc2C1 ZINC000072153058 221431825 /nfs/dbraw/zinc/43/18/25/221431825.db2.gz YFCDIJYNLUSCSE-QGZVFWFLSA-N 1 2 353.426 0.685 50 0 FCAALO O=C(C[C@@H]1C(=O)NCC[N@@H+]1Cc1ccccc1)N1CCc2n[nH]cc2C1 ZINC000072153058 221431826 /nfs/dbraw/zinc/43/18/26/221431826.db2.gz YFCDIJYNLUSCSE-QGZVFWFLSA-N 1 2 353.426 0.685 50 0 FCAALO C[C@@H](CC(=O)NCC1CCN(c2cnn(C)c(=O)c2)CC1)n1cc[nH+]c1 ZINC000077286291 132178847 /nfs/dbraw/zinc/17/88/47/132178847.db2.gz FWGAQEBWDMTXDW-AWEZNQCLSA-N 1 2 358.446 0.961 50 0 FCAALO O=C(c1ccccc1N1CCS(=O)(=O)CC1)N1CCc2[nH]c[nH+]c2C1 ZINC000095354994 132207155 /nfs/dbraw/zinc/20/71/55/132207155.db2.gz FUPZWRLZXXQLCH-UHFFFAOYSA-N 1 2 360.439 0.843 50 0 FCAALO O=C(c1ccccc1N1CCS(=O)(=O)CC1)N1CCc2[nH+]c[nH]c2C1 ZINC000095354994 132207157 /nfs/dbraw/zinc/20/71/57/132207157.db2.gz FUPZWRLZXXQLCH-UHFFFAOYSA-N 1 2 360.439 0.843 50 0 FCAALO O=C(C[NH+]1CCN(c2ncccn2)CC1)N(CCCO)Cc1ccncc1 ZINC000095358387 132207568 /nfs/dbraw/zinc/20/75/68/132207568.db2.gz OFGXIENCCMHLGH-UHFFFAOYSA-N 1 2 370.457 0.405 50 0 FCAALO Cn1cnnc1C1CCN(C(=O)C[NH+]2CCN(c3ncccn3)CC2)CC1 ZINC000095383902 132209897 /nfs/dbraw/zinc/20/98/97/132209897.db2.gz WKYPMWRUDWOBCZ-UHFFFAOYSA-N 1 2 370.461 0.133 50 0 FCAALO Cc1nnc([C@@H]2CCCN2C(=O)C[NH+]2CCN(c3ncccn3)CC2)[nH]1 ZINC000221305600 132276353 /nfs/dbraw/zinc/27/63/53/132276353.db2.gz NKOFRSANOJCRRX-AWEZNQCLSA-N 1 2 356.434 0.389 50 0 FCAALO CCOC(=O)C[C@H](O)C(=O)N1CCN(c2cc(C)[nH+]c(C(C)C)n2)CC1 ZINC000253405076 132293498 /nfs/dbraw/zinc/29/34/98/132293498.db2.gz HJOLOWGNWBULCO-AWEZNQCLSA-N 1 2 364.446 0.871 50 0 FCAALO O=C(c1cnccn1)N1CCN(c2cc(N3CCOCC3)nc[nH+]2)CC1 ZINC000038530609 136119015 /nfs/dbraw/zinc/11/90/15/136119015.db2.gz SSIBFOUPFCVUFX-UHFFFAOYSA-N 1 2 355.402 0.066 50 0 FCAALO O=C(c1cnccn1)N1CCN(c2cc(N3CCOCC3)[nH+]cn2)CC1 ZINC000038530609 136119016 /nfs/dbraw/zinc/11/90/16/136119016.db2.gz SSIBFOUPFCVUFX-UHFFFAOYSA-N 1 2 355.402 0.066 50 0 FCAALO C[NH+]1CCN(S(=O)(=O)c2ccc(N3CCC(CO)CC3)nc2)CC1 ZINC000071954744 136141496 /nfs/dbraw/zinc/14/14/96/136141496.db2.gz DAFLGJOVMHXAKQ-UHFFFAOYSA-N 1 2 354.476 0.226 50 0 FCAALO O=C([C@H]1COCCO1)N1CCn2nc(C[NH+]3CCSCC3)cc2C1 ZINC000072454756 221538755 /nfs/dbraw/zinc/53/87/55/221538755.db2.gz PYNQWIYLLYJDHU-OAHLLOKOSA-N 1 2 352.460 0.190 50 0 FCAALO CC[C@@H](O)C[NH+]1CCN(S(=O)(=O)c2cccc(C(=O)N(C)C)c2)CC1 ZINC000095461714 221912268 /nfs/dbraw/zinc/91/22/68/221912268.db2.gz GBSQZIJYGLFLSR-OAHLLOKOSA-N 1 2 369.487 0.466 50 0 FCAALO Cc1ccccc1C[N@@H+]1CCNC(=O)[C@@H]1CC(=O)N1CCc2[nH]cnc2C1 ZINC000096139728 222044388 /nfs/dbraw/zinc/04/43/88/222044388.db2.gz HNXXDAMCOYPIEY-SFHVURJKSA-N 1 2 367.453 0.994 50 0 FCAALO Cc1ccccc1C[N@H+]1CCNC(=O)[C@@H]1CC(=O)N1CCc2[nH]cnc2C1 ZINC000096139728 222044390 /nfs/dbraw/zinc/04/43/90/222044390.db2.gz HNXXDAMCOYPIEY-SFHVURJKSA-N 1 2 367.453 0.994 50 0 FCAALO CCNC(=O)[C@@H]1C[C@H](NC(=O)c2ccnn2C)C[N@@H+]1Cc1cccs1 ZINC000096150274 222051287 /nfs/dbraw/zinc/05/12/87/222051287.db2.gz RVDZWHBWIKBNAQ-WFASDCNBSA-N 1 2 361.471 0.991 50 0 FCAALO CCNC(=O)[C@@H]1C[C@H](NC(=O)c2ccnn2C)C[N@H+]1Cc1cccs1 ZINC000096150274 222051289 /nfs/dbraw/zinc/05/12/89/222051289.db2.gz RVDZWHBWIKBNAQ-WFASDCNBSA-N 1 2 361.471 0.991 50 0 FCAALO CC[N@@H+]1CCNC(=O)[C@H]1Cc1nc(-c2ccc(Cl)cc2)nn1CCO ZINC000096180207 222068556 /nfs/dbraw/zinc/06/85/56/222068556.db2.gz HVPUUYQHTUWHMV-CQSZACIVSA-N 1 2 363.849 0.954 50 0 FCAALO CC[N@H+]1CCNC(=O)[C@H]1Cc1nc(-c2ccc(Cl)cc2)nn1CCO ZINC000096180207 222068558 /nfs/dbraw/zinc/06/85/58/222068558.db2.gz HVPUUYQHTUWHMV-CQSZACIVSA-N 1 2 363.849 0.954 50 0 FCAALO O=C(C[C@@H]1NC(=O)N(CCc2ccccc2)C1=O)NCCc1c[nH+]c[nH]1 ZINC000096222858 222085917 /nfs/dbraw/zinc/08/59/17/222085917.db2.gz TVQRGDHCVDBJIG-HNNXBMFYSA-N 1 2 355.398 0.622 50 0 biogenic FCAALO O=C(C[C@@H]1NC(=O)N(CCc2ccccc2)C1=O)NCCc1c[nH]c[nH+]1 ZINC000096222858 222085920 /nfs/dbraw/zinc/08/59/20/222085920.db2.gz TVQRGDHCVDBJIG-HNNXBMFYSA-N 1 2 355.398 0.622 50 0 biogenic FCAALO CCNC(=O)[C@@H]1C[C@H](Nc2ncnc3nc[nH]c32)C[N@@H+]1Cc1ccccn1 ZINC000097495521 222185682 /nfs/dbraw/zinc/18/56/82/222185682.db2.gz NGPJZTDOLVZUFM-KBPBESRZSA-N 1 2 366.429 0.939 50 0 FCAALO CCNC(=O)[C@@H]1C[C@H](Nc2ncnc3nc[nH]c32)C[N@H+]1Cc1ccccn1 ZINC000097495521 222185685 /nfs/dbraw/zinc/18/56/85/222185685.db2.gz NGPJZTDOLVZUFM-KBPBESRZSA-N 1 2 366.429 0.939 50 0 FCAALO CS(=O)(=O)N1CCO[C@@H](CNC(=O)c2ccccc2-c2[nH]cc[nH+]2)C1 ZINC000097814896 222213949 /nfs/dbraw/zinc/21/39/49/222213949.db2.gz UJLMDNWBWPDSIO-LBPRGKRZSA-N 1 2 364.427 0.467 50 0 FCAALO C[C@@H](C(=O)N1C[C@H](C)C[C@@H](C)C1)[NH+]1CCN(CC(=O)NC2CC2)CC1 ZINC000103296664 222333699 /nfs/dbraw/zinc/33/36/99/222333699.db2.gz GQNWCSVOBNBRRG-OAGGEKHMSA-N 1 2 350.507 0.776 50 0 FCAALO CN1c2ccccc2[C@@H](NC(=O)C(=O)NCC(C)(C)[NH+]2CCOCC2)C1=O ZINC000101685278 222280627 /nfs/dbraw/zinc/28/06/27/222280627.db2.gz MUSFYUDGBGTTKM-OAHLLOKOSA-N 1 2 374.441 0.047 50 0 FCAALO CC1=C(C(N)=O)[C@@H](c2ccc3c(c2)OCO3)N2NC(CCCO)=[NH+]C2=N1 ZINC000004294260 487476146 /nfs/dbraw/zinc/47/61/46/487476146.db2.gz PSHBMOISPANOCB-OAHLLOKOSA-N 1 2 357.370 0.577 50 0 FCAALO CC(=O)[C@H](C)n1c(C[N@@H+]2CCC[C@@H](C)C2)nc2c1c(=O)n(C)c(=O)n2C ZINC000004170357 487475011 /nfs/dbraw/zinc/47/50/11/487475011.db2.gz GTSHADYHXAWHIO-NEPJUHHUSA-N 1 2 361.446 0.816 50 0 FCAALO CC(=O)[C@H](C)n1c(C[N@H+]2CCC[C@@H](C)C2)nc2c1c(=O)n(C)c(=O)n2C ZINC000004170357 487475015 /nfs/dbraw/zinc/47/50/15/487475015.db2.gz GTSHADYHXAWHIO-NEPJUHHUSA-N 1 2 361.446 0.816 50 0 FCAALO COc1ccc(Nc2nc(N)nc(C[NH+]3CCC(C(N)=O)CC3)n2)cc1 ZINC000009331184 487525001 /nfs/dbraw/zinc/52/50/01/487525001.db2.gz AQMLUQCXTXRBTN-UHFFFAOYSA-N 1 2 357.418 0.903 50 0 FCAALO CCCCN(C(=O)Cn1cc[nH+]c1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O ZINC000010809571 487537009 /nfs/dbraw/zinc/53/70/09/487537009.db2.gz IOCCFDCANSRNCR-UHFFFAOYSA-N 1 2 362.434 0.805 50 0 FCAALO CC[NH+]1CCN(S(=O)(=O)CCNC(=O)COc2ccc(F)cc2)CC1 ZINC000012422843 487553694 /nfs/dbraw/zinc/55/36/94/487553694.db2.gz QVPOHXXXWGOXHT-UHFFFAOYSA-N 1 2 373.450 0.288 50 0 FCAALO C[C@@H](C(=O)Nc1sccc1C(N)=O)[NH+]1CCC(C(=O)N(C)C)CC1 ZINC000012747927 487556622 /nfs/dbraw/zinc/55/66/22/487556622.db2.gz BBIJKXCLJTXZMA-JTQLQIEISA-N 1 2 352.460 0.974 50 0 FCAALO C[NH+]1CCN(S(=O)(=O)N2CCN(C(=O)c3cccc(F)c3)CC2)CC1 ZINC000024697220 487650677 /nfs/dbraw/zinc/65/06/77/487650677.db2.gz WROLMCICXHEIDL-UHFFFAOYSA-N 1 2 370.450 0.076 50 0 FCAALO O=C1c2ccccc2C(=O)N1C[C@@H](O)C[NH+]1CCN(c2nccs2)CC1 ZINC000025233023 487661555 /nfs/dbraw/zinc/66/15/55/487661555.db2.gz YIJCXTNDUFPXSE-ZDUSSCGKSA-N 1 2 372.450 0.922 50 0 FCAALO CN1C2=C(C(=O)N(CC[NH+]3CCOCC3)C2)[C@H](c2ccccc2)NC1=O ZINC000035333107 487797179 /nfs/dbraw/zinc/79/71/79/487797179.db2.gz SMUVXESYXJECNU-KRWDZBQOSA-N 1 2 356.426 0.811 50 0 FCAALO CN1C2=C(C(=O)N(CC[NH+]3CCOCC3)C2)[C@@H](c2ccccc2)NC1=O ZINC000035333110 487797726 /nfs/dbraw/zinc/79/77/26/487797726.db2.gz SMUVXESYXJECNU-QGZVFWFLSA-N 1 2 356.426 0.811 50 0 FCAALO COc1ccc(C)cc1S(=O)(=O)[C@@H]1CS(=O)(=O)C[C@H]1[NH2+]C1CC1 ZINC000036589925 487801105 /nfs/dbraw/zinc/80/11/05/487801105.db2.gz WZWHLSVIRMIXSJ-IUODEOHRSA-N 1 2 359.469 0.695 50 0 FCAALO COc1cc(CN2CCOCC2)ccc1OC[C@@H](O)C[NH+]1CCOCC1 ZINC000039510204 487809949 /nfs/dbraw/zinc/80/99/49/487809949.db2.gz MGIVOCOTCMEFQT-KRWDZBQOSA-N 1 2 366.458 0.599 50 0 FCAALO CN(C)C(=O)CN1CCC[N@@H+]([C@H](C(=O)NC(N)=O)c2ccccc2)CC1 ZINC000040081924 487811324 /nfs/dbraw/zinc/81/13/24/487811324.db2.gz FRYODIYCVVVBET-INIZCTEOSA-N 1 2 361.446 0.019 50 0 FCAALO CN(C)C(=O)CN1CCC[N@H+]([C@H](C(=O)NC(N)=O)c2ccccc2)CC1 ZINC000040081924 487811329 /nfs/dbraw/zinc/81/13/29/487811329.db2.gz FRYODIYCVVVBET-INIZCTEOSA-N 1 2 361.446 0.019 50 0 FCAALO CCNS(=O)(=O)c1ccc(C(=O)N[C@@H](C)C[NH+]2CCOCC2)cc1 ZINC000040110375 487812295 /nfs/dbraw/zinc/81/22/95/487812295.db2.gz SRBBQWYQNZHDLL-ZDUSSCGKSA-N 1 2 355.460 0.435 50 0 FCAALO O=C(CN1CCOCC1)N1CC[NH+](C[C@@H](O)c2ccccc2Cl)CC1 ZINC000040105734 487812779 /nfs/dbraw/zinc/81/27/79/487812779.db2.gz SOFMCBBCRVIVRM-QGZVFWFLSA-N 1 2 367.877 0.850 50 0 FCAALO C[NH+]1CCN(S(=O)(=O)c2cccc(C(=O)NC[C@H]3CCCO3)c2)CC1 ZINC000041318641 487821936 /nfs/dbraw/zinc/82/19/36/487821936.db2.gz FEYLYEKKBUYYMR-OAHLLOKOSA-N 1 2 367.471 0.532 50 0 FCAALO C[NH+]1CCN(S(=O)(=O)c2cccc(C(=O)NCc3ccccn3)c2)CC1 ZINC000041319731 487822171 /nfs/dbraw/zinc/82/21/71/487822171.db2.gz QSTPWDPIWFCUHR-UHFFFAOYSA-N 1 2 374.466 0.948 50 0 FCAALO COC(=O)c1ccc2c(c1)S(=O)(=O)N(CCC[NH+]1CCOCC1)C2=O ZINC000048366097 488068568 /nfs/dbraw/zinc/06/85/68/488068568.db2.gz YQKKPAMEWCSEOH-UHFFFAOYSA-N 1 2 368.411 0.340 50 0 FCAALO O=C([C@H]1C[N@H+](Cc2ccccc2)CCO1)N1CCOC[C@@H]1c1ncon1 ZINC000329044909 488963367 /nfs/dbraw/zinc/96/33/67/488963367.db2.gz JGCFKSZMZDPPCY-HZPDHXFCSA-N 1 2 358.398 0.871 50 0 FCAALO O=C([C@H]1C[N@@H+](Cc2ccccc2)CCO1)N1CCOC[C@@H]1c1ncon1 ZINC000329044909 488963369 /nfs/dbraw/zinc/96/33/69/488963369.db2.gz JGCFKSZMZDPPCY-HZPDHXFCSA-N 1 2 358.398 0.871 50 0 FCAALO O=C([C@H]1C[N@H+](Cc2ccccc2)CCO1)N1CCOC[C@H]1c1ncon1 ZINC000329044911 488963740 /nfs/dbraw/zinc/96/37/40/488963740.db2.gz JGCFKSZMZDPPCY-JKSUJKDBSA-N 1 2 358.398 0.871 50 0 FCAALO O=C([C@H]1C[N@@H+](Cc2ccccc2)CCO1)N1CCOC[C@H]1c1ncon1 ZINC000329044911 488963744 /nfs/dbraw/zinc/96/37/44/488963744.db2.gz JGCFKSZMZDPPCY-JKSUJKDBSA-N 1 2 358.398 0.871 50 0 FCAALO CN(Cc1cnccn1)C(=O)C[C@H]1C(=O)NCC[N@H+]1Cc1cccs1 ZINC000055042275 488234914 /nfs/dbraw/zinc/23/49/14/488234914.db2.gz CXKCKZWLDPJCOY-HNNXBMFYSA-N 1 2 359.455 0.887 50 0 FCAALO CN(Cc1cnccn1)C(=O)C[C@H]1C(=O)NCC[N@@H+]1Cc1cccs1 ZINC000055042275 488234918 /nfs/dbraw/zinc/23/49/18/488234918.db2.gz CXKCKZWLDPJCOY-HNNXBMFYSA-N 1 2 359.455 0.887 50 0 FCAALO O=C(Cc1cccs1)N1CCC[C@@H]1C(=O)NCC[NH+]1CCOCC1 ZINC000055114505 488236252 /nfs/dbraw/zinc/23/62/52/488236252.db2.gz FSIGRQZZOAGUSC-OAHLLOKOSA-N 1 2 351.472 0.730 50 0 FCAALO COc1ccccc1CNC(=O)C[N@@H+]1CCC[C@H]1C(=O)N1CCOCC1 ZINC000068521864 488367013 /nfs/dbraw/zinc/36/70/13/488367013.db2.gz BVCJTJWOKJGIHM-INIZCTEOSA-N 1 2 361.442 0.635 50 0 FCAALO COc1ccccc1CNC(=O)C[N@H+]1CCC[C@H]1C(=O)N1CCOCC1 ZINC000068521864 488367015 /nfs/dbraw/zinc/36/70/15/488367015.db2.gz BVCJTJWOKJGIHM-INIZCTEOSA-N 1 2 361.442 0.635 50 0 FCAALO Cc1ccc(C(=O)N2CCc3c([nH+]c(N(C)C)nc3N(C)C)C2)c(=O)[nH]1 ZINC000072159467 488378821 /nfs/dbraw/zinc/37/88/21/488378821.db2.gz RIKAIBJATMHXNS-UHFFFAOYSA-N 1 2 356.430 0.804 50 0 FCAALO Cc1ccc(C[N@@H+]2CCNC(=O)[C@H]2CC(=O)N2CCc3n[nH]cc3C2)cc1 ZINC000072172760 488379220 /nfs/dbraw/zinc/37/92/20/488379220.db2.gz SFPRYYNTJZUISX-GOSISDBHSA-N 1 2 367.453 0.994 50 0 FCAALO Cc1ccc(C[N@H+]2CCNC(=O)[C@H]2CC(=O)N2CCc3n[nH]cc3C2)cc1 ZINC000072172760 488379221 /nfs/dbraw/zinc/37/92/21/488379221.db2.gz SFPRYYNTJZUISX-GOSISDBHSA-N 1 2 367.453 0.994 50 0 FCAALO Nc1nc(NC[C@H]2CCCO2)c2c([nH+]1)CCN(C(=O)c1ccon1)CC2 ZINC000072458348 488381281 /nfs/dbraw/zinc/38/12/81/488381281.db2.gz GMFYDHZTZFWXDK-LLVKDONJSA-N 1 2 358.402 0.879 50 0 FCAALO COCCN1C[C@H](C(=O)N2CC[NH+](Cc3cccc(F)c3)CC2)CC1=O ZINC000072473116 488381565 /nfs/dbraw/zinc/38/15/65/488381565.db2.gz QYANWJSICPEOHI-MRXNPFEDSA-N 1 2 363.433 0.965 50 0 FCAALO CCCn1cc[nH+]c1CN1CCN(C(=O)NCC)[C@H]2CS(=O)(=O)C[C@H]21 ZINC000072467975 488381567 /nfs/dbraw/zinc/38/15/67/488381567.db2.gz NJYUFXJCBAHLFO-KGLIPLIRSA-N 1 2 369.491 0.306 50 0 FCAALO Cn1c(C[NH+]2CCCC2)nnc1[C@@H]1CCCN(C(=O)Cn2cncn2)C1 ZINC000072473295 488381577 /nfs/dbraw/zinc/38/15/77/488381577.db2.gz WNFNGFXOHNVMGB-CQSZACIVSA-N 1 2 358.450 0.409 50 0 FCAALO Cc1[nH]c2ccc(CC(=O)N3CCCN(S(C)(=O)=O)CC3)cc2[nH+]1 ZINC000075039808 488395038 /nfs/dbraw/zinc/39/50/38/488395038.db2.gz BPPKRBHSGWQCLH-UHFFFAOYSA-N 1 2 350.444 0.908 50 0 FCAALO Cc1[nH]c2cc(CC(=O)N3CCCN(S(C)(=O)=O)CC3)ccc2[nH+]1 ZINC000075039808 488395039 /nfs/dbraw/zinc/39/50/39/488395039.db2.gz BPPKRBHSGWQCLH-UHFFFAOYSA-N 1 2 350.444 0.908 50 0 FCAALO O=C(NCc1ccc(F)cc1)N1CC[NH+](CCn2ncccc2=O)CC1 ZINC000075166214 488395792 /nfs/dbraw/zinc/39/57/92/488395792.db2.gz UOPIQRJRMSZKSM-UHFFFAOYSA-N 1 2 359.405 0.910 50 0 FCAALO Cc1nn(CC(=O)N(C)Cc2[nH]cc[nH+]2)c(=O)n1-c1ccc2c(c1)OCO2 ZINC000077489780 488414424 /nfs/dbraw/zinc/41/44/24/488414424.db2.gz IHLIMOMESPIBTO-UHFFFAOYSA-N 1 2 370.369 0.453 50 0 FCAALO Cn1c(C[N@H+](C)CCO)nnc1C1CCN(C(=O)c2ccccn2)CC1 ZINC000077504756 488414975 /nfs/dbraw/zinc/41/49/75/488414975.db2.gz PWGPMCZAZGEYNH-UHFFFAOYSA-N 1 2 358.446 0.654 50 0 FCAALO Cn1c(C[N@@H+](C)CCO)nnc1C1CCN(C(=O)c2ccccn2)CC1 ZINC000077504756 488414978 /nfs/dbraw/zinc/41/49/78/488414978.db2.gz PWGPMCZAZGEYNH-UHFFFAOYSA-N 1 2 358.446 0.654 50 0 FCAALO COCCn1nnnc1[C@H]1CN(Cc2c(C)[nH+]c3ccccn32)CCO1 ZINC000215661860 488440317 /nfs/dbraw/zinc/44/03/17/488440317.db2.gz HNWAPIDQQPDVSE-OAHLLOKOSA-N 1 2 357.418 0.849 50 0 FCAALO C[N@@H+]1CCc2n[nH]c(C(=O)N[C@@H]3COCC[C@H]3Oc3ccccn3)c2C1 ZINC000220085934 488444800 /nfs/dbraw/zinc/44/48/00/488444800.db2.gz JKTNKJQJQOZWDN-HUUCEWRRSA-N 1 2 357.414 0.759 50 0 FCAALO C[N@H+]1CCc2n[nH]c(C(=O)N[C@@H]3COCC[C@H]3Oc3ccccn3)c2C1 ZINC000220085934 488444801 /nfs/dbraw/zinc/44/48/01/488444801.db2.gz JKTNKJQJQOZWDN-HUUCEWRRSA-N 1 2 357.414 0.759 50 0 FCAALO COCC(=O)N1CCCN(C(=O)CC2=CSC3=[NH+]CCCN23)CC1 ZINC000220532732 488445919 /nfs/dbraw/zinc/44/59/19/488445919.db2.gz HHGKGHROKXRLJJ-UHFFFAOYSA-N 1 2 352.460 0.734 50 0 FCAALO CCn1cc[nH+]c1CN1CCn2nc([C@@H](O)CS(C)(=O)=O)cc2C1 ZINC000221330916 488446076 /nfs/dbraw/zinc/44/60/76/488446076.db2.gz UYHHNGQIIMKJDF-AWEZNQCLSA-N 1 2 353.448 0.193 50 0 FCAALO NS(=O)(=O)c1cccc(NC(=O)C[N@@H+]2CCS[C@@H]3COCC[C@@H]32)c1 ZINC000084379866 488449543 /nfs/dbraw/zinc/44/95/43/488449543.db2.gz KVTXQFZDZQUJJV-UONOGXRCSA-N 1 2 371.484 0.479 50 0 FCAALO NS(=O)(=O)c1cccc(NC(=O)C[N@H+]2CCS[C@@H]3COCC[C@@H]32)c1 ZINC000084379866 488449546 /nfs/dbraw/zinc/44/95/46/488449546.db2.gz KVTXQFZDZQUJJV-UONOGXRCSA-N 1 2 371.484 0.479 50 0 FCAALO COc1cccc(NC(=O)C[N@H+](C[C@@H](C)O)C2CCS(=O)(=O)CC2)c1 ZINC000225571576 488450305 /nfs/dbraw/zinc/45/03/05/488450305.db2.gz QJMJRYYWDCNBJV-CYBMUJFWSA-N 1 2 370.471 0.894 50 0 FCAALO COc1cccc(NC(=O)C[N@@H+](C[C@@H](C)O)C2CCS(=O)(=O)CC2)c1 ZINC000225571576 488450307 /nfs/dbraw/zinc/45/03/07/488450307.db2.gz QJMJRYYWDCNBJV-CYBMUJFWSA-N 1 2 370.471 0.894 50 0 FCAALO Cn1c(Cn2cc[nH+]c2)nnc1[C@H]1C[C@H](NC(=O)CCN2CCCO2)C1 ZINC000244695582 488461159 /nfs/dbraw/zinc/46/11/59/488461159.db2.gz JPBWYNKLKAAQJA-HDJSIYSDSA-N 1 2 359.434 0.450 50 0 FCAALO CC(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)NCCc1nc2c(c(C)n1)CCC2 ZINC000244874790 488462415 /nfs/dbraw/zinc/46/24/15/488462415.db2.gz XHJBLRMZYDHYOZ-INIZCTEOSA-N 1 2 356.430 0.403 50 0 FCAALO CC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)NCCc1nc2c(c(C)n1)CCC2 ZINC000244874790 488462417 /nfs/dbraw/zinc/46/24/17/488462417.db2.gz XHJBLRMZYDHYOZ-INIZCTEOSA-N 1 2 356.430 0.403 50 0 FCAALO O=C(c1ccc(S(=O)(=O)NCc2[nH]cc[nH+]2)cc1)N1CC[C@H](O)C1 ZINC000091746929 488469240 /nfs/dbraw/zinc/46/92/40/488469240.db2.gz ICACPTYTWWVZKQ-LBPRGKRZSA-N 1 2 350.400 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373.413 0.865 50 0 FCAALO O=C(CN1CC[NH+](CC(=O)N2CCCCC2)CC1)NCc1ccccc1 ZINC000022800935 220398620 /nfs/dbraw/zinc/39/86/20/220398620.db2.gz KKEJJQLZHBBVDU-UHFFFAOYSA-N 1 2 358.486 0.933 50 0 FCAALO O=C(C[N@@H+]1CCC[C@H]1C(=O)N1CCOCC1)N1CCc2ccccc2C1 ZINC000054445725 221052777 /nfs/dbraw/zinc/05/27/77/221052777.db2.gz KEEOMWQGHWSNBS-SFHVURJKSA-N 1 2 357.454 0.895 50 0 FCAALO O=C(C[N@H+]1CCC[C@H]1C(=O)N1CCOCC1)N1CCc2ccccc2C1 ZINC000054445725 221052780 /nfs/dbraw/zinc/05/27/80/221052780.db2.gz KEEOMWQGHWSNBS-SFHVURJKSA-N 1 2 357.454 0.895 50 0 FCAALO C[C@@H](c1cccc(S(N)(=O)=O)c1)[N@H+](C)CC(=O)NC(=O)NC(C)(C)C ZINC000057842645 221093768 /nfs/dbraw/zinc/09/37/68/221093768.db2.gz BHUZMULSLRABMC-NSHDSACASA-N 1 2 370.475 0.951 50 0 FCAALO C[C@@H](c1cccc(S(N)(=O)=O)c1)[N@@H+](C)CC(=O)NC(=O)NC(C)(C)C ZINC000057842645 221093773 /nfs/dbraw/zinc/09/37/73/221093773.db2.gz BHUZMULSLRABMC-NSHDSACASA-N 1 2 370.475 0.951 50 0 FCAALO Cc1ccc(C(=O)NCC[NH+]2CCOCC2)cc1N(C)S(C)(=O)=O ZINC000065364473 221203751 /nfs/dbraw/zinc/20/37/51/221203751.db2.gz LRPCEELQSBXBQC-UHFFFAOYSA-N 1 2 355.460 0.453 50 0 FCAALO Nc1nc(N2CCOCC2)cc(N2CCC[C@@H](c3cc(=O)[nH]cn3)C2)[nH+]1 ZINC000065452294 221220410 /nfs/dbraw/zinc/22/04/10/221220410.db2.gz CEOBAWMBFGLVMX-GFCCVEGCSA-N 1 2 357.418 0.363 50 0 FCAALO Nc1nc(N2CCC[C@@H](c3cc(=O)[nH]cn3)C2)cc(N2CCOCC2)[nH+]1 ZINC000065452294 221220413 /nfs/dbraw/zinc/22/04/13/221220413.db2.gz CEOBAWMBFGLVMX-GFCCVEGCSA-N 1 2 357.418 0.363 50 0 FCAALO Cc1ccc(C2(O)CC[NH+](Cc3nc4c(cnn4C)c(=O)[nH]3)CC2)nc1 ZINC000067688379 221270330 /nfs/dbraw/zinc/27/03/30/221270330.db2.gz PLYSLBXARLLMSD-UHFFFAOYSA-N 1 2 354.414 0.844 50 0 FCAALO CCn1ncnc1C[NH+]1CCC([C@@]2(c3cccnc3)NC(=O)NC2=O)CC1 ZINC000067784349 221284961 /nfs/dbraw/zinc/28/49/61/221284961.db2.gz VOGWQKSDUKVMLC-SFHVURJKSA-N 1 2 369.429 0.640 50 0 FCAALO O=C([O-])c1c2c(sc1S(=O)(=O)NCCc1c[nH+]c[nH]1)C[NH2+]CC2 ZINC000067955956 221309268 /nfs/dbraw/zinc/30/92/68/221309268.db2.gz RYHGLNNGSVWBSN-UHFFFAOYSA-N 1 2 356.429 0.336 50 0 FCAALO O=C([O-])c1c2c(sc1S(=O)(=O)NCCc1c[nH]c[nH+]1)C[NH2+]CC2 ZINC000067955956 221309272 /nfs/dbraw/zinc/30/92/72/221309272.db2.gz RYHGLNNGSVWBSN-UHFFFAOYSA-N 1 2 356.429 0.336 50 0 FCAALO COC(=O)CN1CC[N@H+](Cc2cc3ccccc3n(C)c2=O)[C@H](C)C1=O ZINC000071404032 221345131 /nfs/dbraw/zinc/34/51/31/221345131.db2.gz XCJBCCLRLSPFBS-CYBMUJFWSA-N 1 2 357.410 0.744 50 0 FCAALO COC(=O)CN1CC[N@@H+](Cc2cc3ccccc3n(C)c2=O)[C@H](C)C1=O ZINC000071404032 221345134 /nfs/dbraw/zinc/34/51/34/221345134.db2.gz XCJBCCLRLSPFBS-CYBMUJFWSA-N 1 2 357.410 0.744 50 0 FCAALO Cc1nnc(CN2C[C@H]3OC(=O)N(CCC[NH+]4CCOCC4)[C@H]3C2)s1 ZINC000071753337 221363453 /nfs/dbraw/zinc/36/34/53/221363453.db2.gz FJSSATAMGWFWDE-UONOGXRCSA-N 1 2 367.475 0.574 50 0 FCAALO COc1ccccc1C(=O)Nc1cccc(NC(=O)[C@@H]2C[NH2+]CC(=O)N2)c1 ZINC000071762745 221369505 /nfs/dbraw/zinc/36/95/05/221369505.db2.gz FSAXSZAQHMYXPN-HNNXBMFYSA-N 1 2 368.393 0.974 50 0 FCAALO COc1ccccc1C(=O)Nc1cccc(NC(=O)[C@H]2C[NH2+]CC(=O)N2)c1 ZINC000071762746 221370186 /nfs/dbraw/zinc/37/01/86/221370186.db2.gz FSAXSZAQHMYXPN-OAHLLOKOSA-N 1 2 368.393 0.974 50 0 FCAALO Cc1nc(C)n(CCCNC(=O)C[NH+]2CCN(c3ncccn3)CC2)n1 ZINC000095364019 132208057 /nfs/dbraw/zinc/20/80/57/132208057.db2.gz OSHNACNFQDLYPO-UHFFFAOYSA-N 1 2 358.450 0.013 50 0 FCAALO Cc1cccc(N2CC[NH+](CCC(=O)N[C@H](C)c3n[nH]c(=O)[nH]3)CC2)c1 ZINC000095374841 132209048 /nfs/dbraw/zinc/20/90/48/132209048.db2.gz JTBFKJWEXPAMJJ-CQSZACIVSA-N 1 2 358.446 0.796 50 0 FCAALO Cc1cccc(N2CC[NH+](CC(=O)N3CCn4nc(CO)cc4C3)CC2)c1 ZINC000220102180 132275551 /nfs/dbraw/zinc/27/55/51/132275551.db2.gz UYPCHLWEWZYEPR-UHFFFAOYSA-N 1 2 369.469 0.848 50 0 FCAALO OC[C@@H](O)c1cc2n(n1)CC[N@H+](Cc1cnc(N3CCCCC3)nc1)C2 ZINC000221248918 132276327 /nfs/dbraw/zinc/27/63/27/132276327.db2.gz BTJBEOZVZOJMAR-QGZVFWFLSA-N 1 2 358.446 0.705 50 0 FCAALO OC[C@@H](O)c1cc2n(n1)CC[N@@H+](Cc1cnc(N3CCCCC3)nc1)C2 ZINC000221248918 132276329 /nfs/dbraw/zinc/27/63/29/132276329.db2.gz BTJBEOZVZOJMAR-QGZVFWFLSA-N 1 2 358.446 0.705 50 0 FCAALO O=C(NCc1cc2n(n1)CCN(c1cc(NCCO)[nH+]cn1)C2)C1CCC1 ZINC000299783565 132299421 /nfs/dbraw/zinc/29/94/21/132299421.db2.gz WSCXQBFCBWSIIM-UHFFFAOYSA-N 1 2 371.445 0.514 50 0 FCAALO O=C(NCc1cc2n(n1)CCN(c1cc(NCCO)nc[nH+]1)C2)C1CCC1 ZINC000299783565 132299423 /nfs/dbraw/zinc/29/94/23/132299423.db2.gz WSCXQBFCBWSIIM-UHFFFAOYSA-N 1 2 371.445 0.514 50 0 FCAALO CC(C)NC(=O)C[NH+]1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1 ZINC000054360184 136125498 /nfs/dbraw/zinc/12/54/98/136125498.db2.gz XWHWCYIZENUBOI-UHFFFAOYSA-N 1 2 371.367 0.790 50 0 FCAALO Cc1cc(NC(=O)C(=O)NCC[NH+]2CCN(c3ccccc3)CC2)no1 ZINC000056881592 136127730 /nfs/dbraw/zinc/12/77/30/136127730.db2.gz SYZSYMAKCCHZFT-UHFFFAOYSA-N 1 2 357.414 0.860 50 0 FCAALO CCN1C(=O)COc2cc(-c3noc(C(=O)N4CC[NH+](C)CC4)n3)ccc21 ZINC000065137975 136135079 /nfs/dbraw/zinc/13/50/79/136135079.db2.gz LHHQRYAFTGJCIC-UHFFFAOYSA-N 1 2 371.397 0.870 50 0 FCAALO O=C(NCCNc1cc(N2CCOCC2)nc[nH+]1)c1ccc2c(c1)OCO2 ZINC000072437075 136147595 /nfs/dbraw/zinc/14/75/95/136147595.db2.gz QUDOPDDPDZUKNH-UHFFFAOYSA-N 1 2 371.397 0.884 50 0 FCAALO O=C(NCCNc1cc(N2CCOCC2)[nH+]cn1)c1ccc2c(c1)OCO2 ZINC000072437075 136147596 /nfs/dbraw/zinc/14/75/96/136147596.db2.gz QUDOPDDPDZUKNH-UHFFFAOYSA-N 1 2 371.397 0.884 50 0 FCAALO CCN(CC)C(=O)[C@@H]1C[C@H](NC(=O)c2cn(-c3ccccc3)nn2)C[N@@H+]1C ZINC000096133290 222039205 /nfs/dbraw/zinc/03/92/05/222039205.db2.gz WYMOBOFIRKNSIK-YOEHRIQHSA-N 1 2 370.457 0.938 50 0 FCAALO CCN(CC)C(=O)[C@@H]1C[C@H](NC(=O)c2cn(-c3ccccc3)nn2)C[N@H+]1C ZINC000096133290 222039209 /nfs/dbraw/zinc/03/92/09/222039209.db2.gz WYMOBOFIRKNSIK-YOEHRIQHSA-N 1 2 370.457 0.938 50 0 FCAALO Cn1c(C[NH+]2CCCCC2)nnc1C1CCN(C(=O)Cn2cnnn2)CC1 ZINC000096148893 222050008 /nfs/dbraw/zinc/05/00/08/222050008.db2.gz FPXLYNYXBXTHMX-UHFFFAOYSA-N 1 2 373.465 0.194 50 0 FCAALO O=C(C1CC[NH+]([C@H]2CCS(=O)(=O)C2)CC1)N1CCc2nc[nH]c2C1 ZINC000096151857 222053854 /nfs/dbraw/zinc/05/38/54/222053854.db2.gz ICJXWQNUVRFBOI-ZDUSSCGKSA-N 1 2 352.460 0.194 50 0 FCAALO Cn1cc[nH+]c1CN(CCO)C(=O)Nc1ccc2c(c1)n(C)c(=O)n2C ZINC000096153341 222055363 /nfs/dbraw/zinc/05/53/63/222055363.db2.gz BUHUPPQOVVMCOI-UHFFFAOYSA-N 1 2 358.402 0.637 50 0 FCAALO CC(C)NC(=O)[C@@H]1C[C@@H](NC(=O)c2ccc(Cn3cnnn3)cc2)C[N@@H+]1C ZINC000096153743 222055672 /nfs/dbraw/zinc/05/56/72/222055672.db2.gz COCOYGVZDGFTHO-CVEARBPZSA-N 1 2 371.445 0.049 50 0 FCAALO CC(C)NC(=O)[C@@H]1C[C@@H](NC(=O)c2ccc(Cn3cnnn3)cc2)C[N@H+]1C ZINC000096153743 222055676 /nfs/dbraw/zinc/05/56/76/222055676.db2.gz COCOYGVZDGFTHO-CVEARBPZSA-N 1 2 371.445 0.049 50 0 FCAALO COc1ccc(C(=O)N2CCC(c3[nH+]ccn3CC(N)=O)CC2)c(OC)n1 ZINC000096161831 222061074 /nfs/dbraw/zinc/06/10/74/222061074.db2.gz IQVVHLBVXJKPCJ-UHFFFAOYSA-N 1 2 373.413 0.800 50 0 FCAALO O=C([C@H]1CCC(=O)NC(=O)N1)N1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000097773226 222211880 /nfs/dbraw/zinc/21/18/80/222211880.db2.gz SKLAMCYURRCIAG-IEXSPKMKSA-N 1 2 356.426 0.832 50 0 FCAALO CC(=O)[C@@H](C)n1c(C[N@@H+]2CCC[C@H](C)C2)nc2c1c(=O)n(C)c(=O)n2C ZINC000101320537 222268593 /nfs/dbraw/zinc/26/85/93/222268593.db2.gz GTSHADYHXAWHIO-NWDGAFQWSA-N 1 2 361.446 0.816 50 0 FCAALO CC(=O)[C@@H](C)n1c(C[N@H+]2CCC[C@H](C)C2)nc2c1c(=O)n(C)c(=O)n2C ZINC000101320537 222268596 /nfs/dbraw/zinc/26/85/96/222268596.db2.gz GTSHADYHXAWHIO-NWDGAFQWSA-N 1 2 361.446 0.816 50 0 FCAALO CC(C)(CNC(=O)CCN1C(=O)[C@@H]2CCCC[C@@H]2C1=O)[NH+]1CCOCC1 ZINC000102842357 222310033 /nfs/dbraw/zinc/31/00/33/222310033.db2.gz VLFVDMIUDYUWBH-GASCZTMLSA-N 1 2 365.474 0.779 50 0 FCAALO COc1ccccc1CN(C[C@@H]1CCCO1)C(=O)CN1CC[NH2+]CC1=O ZINC000299738872 488871370 /nfs/dbraw/zinc/87/13/70/488871370.db2.gz HNFMVPOSQNVEOE-INIZCTEOSA-N 1 2 361.442 0.635 50 0 FCAALO COc1ccc(OC)c(N2C(=O)C[C@H]([NH+]3CCC(C(N)=O)CC3)C2=O)c1 ZINC000000798368 487469873 /nfs/dbraw/zinc/46/98/73/487469873.db2.gz HCMIALRRFIGPJO-AWEZNQCLSA-N 1 2 361.398 0.533 50 0 FCAALO CNC(=O)c1cccnc1N1CC[NH+](C[C@@H]2CN(C(C)C)CCO2)CC1 ZINC000301426146 488880209 /nfs/dbraw/zinc/88/02/09/488880209.db2.gz UCNKRPCMYQJTOI-MRXNPFEDSA-N 1 2 361.490 0.672 50 0 FCAALO CN(CC(=O)N(C1CCCC1)[C@@H]1CCS(=O)(=O)C1)Cc1[nH+]ccn1C ZINC000328913096 488950109 /nfs/dbraw/zinc/95/01/09/488950109.db2.gz PITSAVZRSVQVKC-OAHLLOKOSA-N 1 2 368.503 0.810 50 0 FCAALO Cn1ncc2c1nc[nH+]c2N1CCN(S(=O)(=O)c2ccccc2)CC1 ZINC000012485250 487553623 /nfs/dbraw/zinc/55/36/23/487553623.db2.gz JRLSXVZTYFUMTL-UHFFFAOYSA-N 1 2 358.427 0.874 50 0 FCAALO O=C(NCCS(=O)(=O)N1CCN(c2cccc[nH+]2)CC1)c1ccco1 ZINC000012444827 487553832 /nfs/dbraw/zinc/55/38/32/487553832.db2.gz UGLGOBUPHJCKNX-UHFFFAOYSA-N 1 2 364.427 0.556 50 0 FCAALO COC(=O)C[C@@H]1NC(=O)N(C[NH+]2CCN(c3cccc(C)c3)CC2)C1=O ZINC000012543595 487556100 /nfs/dbraw/zinc/55/61/00/487556100.db2.gz LLXOEVVSKWWFBV-HNNXBMFYSA-N 1 2 360.414 0.558 50 0 FCAALO CCOC(=O)c1cc(S(=O)(=O)N2CCN(c3cccc[nH+]3)CC2)n[nH]1 ZINC000021096564 487613828 /nfs/dbraw/zinc/61/38/28/487613828.db2.gz VNHIAFCBSYKRCV-UHFFFAOYSA-N 1 2 365.415 0.492 50 0 FCAALO C[C@@H](C(=O)NC1CC1)[NH+]1CCN(CC(=O)N2CCc3ccccc3C2)CC1 ZINC000028749944 487712382 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O=C(C[NH+]1CCN(c2ncccn2)CC1)N1CCC[C@@H](c2cc[nH]n2)C1 ZINC000219306084 132273998 /nfs/dbraw/zinc/27/39/98/132273998.db2.gz YNQDTJKUFFONKT-OAHLLOKOSA-N 1 2 355.446 0.728 50 0 FCAALO O=C(CCn1nnc2ccccc2c1=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000053163523 136124754 /nfs/dbraw/zinc/12/47/54/136124754.db2.gz VVSKMZWMKJAHMR-UHFFFAOYSA-N 1 2 364.409 0.925 50 0 FCAALO COc1ccnc(N2CC[NH+]([C@H](C)C(=O)NC(=O)NC(C)(C)C)CC2)n1 ZINC000058328657 136131544 /nfs/dbraw/zinc/13/15/44/136131544.db2.gz CBIPJOJRMKBRKG-GFCCVEGCSA-N 1 2 364.450 0.620 50 0 FCAALO C[C@H](NC(=O)N1CCN(c2cccc[nH+]2)CC1)C(=O)N1CCSCC1 ZINC000061721919 136132574 /nfs/dbraw/zinc/13/25/74/136132574.db2.gz NYIDRLJQDFLOKZ-AWEZNQCLSA-N 1 2 363.487 0.877 50 0 FCAALO O=S(=O)(c1cccnc1)N1CCN(c2ccc(-n3cc[nH+]c3)nn2)CC1 ZINC000070641116 136138403 /nfs/dbraw/zinc/13/84/03/136138403.db2.gz GEOXZTLDZWPGPP-UHFFFAOYSA-N 1 2 371.426 0.568 50 0 FCAALO O=C(CNC(=O)N1CCN(c2cccc[nH+]2)CC1)NCc1ccncc1 ZINC000072405061 136144957 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ZINC000102679260 222303528 /nfs/dbraw/zinc/30/35/28/222303528.db2.gz FSJSCWIYUBKHQQ-KZULUSFZSA-N 1 2 372.429 0.179 50 0 FCAALO O=C([O-])[C@]12C[NH+](C3CCCC3)C[C@H]1C[N@H+](Cc1cc(=O)n3nc[nH]c3n1)C2 ZINC000102679260 222303530 /nfs/dbraw/zinc/30/35/30/222303530.db2.gz FSJSCWIYUBKHQQ-KZULUSFZSA-N 1 2 372.429 0.179 50 0 FCAALO O=C([O-])[C@@]12C[NH+](Cc3cc(=O)n4nc[nH]c4n3)C[C@@H]1C[N@@H+](C1CCCC1)C2 ZINC000102679260 222303532 /nfs/dbraw/zinc/30/35/32/222303532.db2.gz FSJSCWIYUBKHQQ-KZULUSFZSA-N 1 2 372.429 0.179 50 0 FCAALO O=C([O-])[C@@]12C[NH+](Cc3cc(=O)n4nc[nH]c4n3)C[C@@H]1C[N@H+](C1CCCC1)C2 ZINC000102679260 222303535 /nfs/dbraw/zinc/30/35/35/222303535.db2.gz FSJSCWIYUBKHQQ-KZULUSFZSA-N 1 2 372.429 0.179 50 0 FCAALO C[N@@H+]1CCN(S(=O)(=O)c2ccc(F)cc2F)C[C@@]12CCNC(=O)CC2 ZINC000107406870 222393326 /nfs/dbraw/zinc/39/33/26/222393326.db2.gz DDLYUHMXSOZBIH-MRXNPFEDSA-N 1 2 373.425 0.940 50 0 FCAALO C[N@H+]1CCN(S(=O)(=O)c2ccc(F)cc2F)C[C@@]12CCNC(=O)CC2 ZINC000107406870 222393330 /nfs/dbraw/zinc/39/33/30/222393330.db2.gz DDLYUHMXSOZBIH-MRXNPFEDSA-N 1 2 373.425 0.940 50 0 FCAALO O=C(C[N@H+]1CCC[C@@H]1[C@H](O)C(F)(F)F)NC(=O)NCC(F)(F)F ZINC000109759246 229165495 /nfs/dbraw/zinc/16/54/95/229165495.db2.gz CGCYJGPSDRXKLT-SVRRBLITSA-N 1 2 351.247 0.762 50 0 FCAALO O=C(C[N@@H+]1CCC[C@@H]1[C@H](O)C(F)(F)F)NC(=O)NCC(F)(F)F ZINC000109759246 229165497 /nfs/dbraw/zinc/16/54/97/229165497.db2.gz CGCYJGPSDRXKLT-SVRRBLITSA-N 1 2 351.247 0.762 50 0 FCAALO COc1ccc(OC)c(C[NH+]2CCN(C(=O)C3=NN(C)C(=O)CC3)CC2)c1 ZINC000032346258 263393438 /nfs/dbraw/zinc/39/34/38/263393438.db2.gz UEYYBVMCHRREIF-UHFFFAOYSA-N 1 2 374.441 0.956 50 0 FCAALO Cc1nnc(CCNC(=O)C[C@H]2C(=O)NCC[N@H+]2Cc2ccccc2)s1 ZINC000426547600 263630693 /nfs/dbraw/zinc/63/06/93/263630693.db2.gz JGYIQJWSXFOXQN-HNNXBMFYSA-N 1 2 373.482 0.896 50 0 FCAALO Cc1nnc(CCNC(=O)C[C@H]2C(=O)NCC[N@@H+]2Cc2ccccc2)s1 ZINC000426547600 263630697 /nfs/dbraw/zinc/63/06/97/263630697.db2.gz JGYIQJWSXFOXQN-HNNXBMFYSA-N 1 2 373.482 0.896 50 0 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O=C(NCC[NH+]1CCOCC1)C1CCN(c2ncnc3nc[nH]c32)CC1 ZINC000020623285 526317168 /nfs/dbraw/zinc/31/71/68/526317168.db2.gz UICKNCQVPBBDGU-UHFFFAOYSA-N 1 2 359.434 0.018 50 0 FCAALO Cn1c(Cn2cc[nH+]c2)nnc1C1CCN(C(=O)c2c[nH]c(=O)cn2)CC1 ZINC000091468722 527070984 /nfs/dbraw/zinc/07/09/84/527070984.db2.gz GQCADDQHZQVXJB-UHFFFAOYSA-N 1 2 368.401 0.163 50 0 FCAALO CC(C)c1cc(C(=O)NCC[NH+]2CCN(c3ncccn3)CC2)nc(N)n1 ZINC000220725112 535362783 /nfs/dbraw/zinc/36/27/83/535362783.db2.gz MMIZHASTURLYSM-UHFFFAOYSA-N 1 2 370.461 0.524 50 0 FCAALO O=C(C[N@@H+]1CCCN(C(=O)Cc2cccs2)CC1)N1CCOCC1 ZINC001772700852 1181650664 /nfs/dbraw/zinc/65/06/64/1181650664.db2.gz IDUUWJBHEPDYNJ-UHFFFAOYSA-N 1 2 351.472 0.684 50 0 FCAALO O=C(C[N@H+]1CCCN(C(=O)Cc2cccs2)CC1)N1CCOCC1 ZINC001772700852 1181650668 /nfs/dbraw/zinc/65/06/68/1181650668.db2.gz IDUUWJBHEPDYNJ-UHFFFAOYSA-N 1 2 351.472 0.684 50 0 FCAALO Cn1ccnc1C[N@@H+]1C[C@@H]2COC[C@H](C1)N(C(=O)CCc1cn[nH]c1)C2 ZINC001772701487 1181658194 /nfs/dbraw/zinc/65/81/94/1181658194.db2.gz PQIATGWQVLWYRQ-HOTGVXAUSA-N 1 2 358.446 0.435 50 0 FCAALO Cn1ccnc1C[N@H+]1C[C@@H]2COC[C@H](C1)N(C(=O)CCc1cn[nH]c1)C2 ZINC001772701487 1181658202 /nfs/dbraw/zinc/65/82/02/1181658202.db2.gz PQIATGWQVLWYRQ-HOTGVXAUSA-N 1 2 358.446 0.435 50 0 FCAALO O=C([C@@H]1CCC(=O)NC1)N1CCC[N@H+](Cc2cn3ccccc3n2)CC1 ZINC001529090016 1267026698 /nfs/dbraw/zinc/02/66/98/1267026698.db2.gz DTUNWEHCRHKJNW-OAHLLOKOSA-N 1 2 355.442 0.895 50 0 FCAALO O=C([C@@H]1CCC(=O)NC1)N1CCC[N@@H+](Cc2cn3ccccc3n2)CC1 ZINC001529090016 1267026707 /nfs/dbraw/zinc/02/67/07/1267026707.db2.gz DTUNWEHCRHKJNW-OAHLLOKOSA-N 1 2 355.442 0.895 50 0 FCAALO O=C(C[N@@H+]1CCCN(C(=O)C2CCOCC2)CC1)NC[C@@H]1CCCO1 ZINC001772810650 1290901886 /nfs/dbraw/zinc/90/18/86/1290901886.db2.gz NMYYYCVISUDADW-INIZCTEOSA-N 1 2 353.463 0.243 50 0 FCAALO O=C(C[N@H+]1CCCN(C(=O)C2CCOCC2)CC1)NC[C@@H]1CCCO1 ZINC001772810650 1290901888 /nfs/dbraw/zinc/90/18/88/1290901888.db2.gz NMYYYCVISUDADW-INIZCTEOSA-N 1 2 353.463 0.243 50 0 FCAALO Cc1nnc([C@@H]2CCN(C(=O)CCO)CC[N@@H+]2CC2CCOCC2)[nH]1 ZINC000675012847 836093888 /nfs/dbraw/zinc/09/38/88/836093888.db2.gz DCZDMWURITXDLY-HNNXBMFYSA-N 1 2 351.451 0.498 50 0 FCAALO Cc1nnc([C@@H]2CCN(C(=O)CCO)CC[N@H+]2CC2CCOCC2)[nH]1 ZINC000675012847 836093901 /nfs/dbraw/zinc/09/39/01/836093901.db2.gz DCZDMWURITXDLY-HNNXBMFYSA-N 1 2 351.451 0.498 50 0 FCAALO CN(C)S(=O)(=O)N[C@@H]1CC[N@H+](Cc2ccc(F)c(Cl)c2)C[C@H]1O ZINC000299800055 210040849 /nfs/dbraw/zinc/04/08/49/210040849.db2.gz ZJUMOGCPYATOIW-ZIAGYGMSSA-N 1 2 365.858 0.810 50 0 FCAALO CN(C)S(=O)(=O)N[C@@H]1CC[N@@H+](Cc2ccc(F)c(Cl)c2)C[C@H]1O ZINC000299800055 210040855 /nfs/dbraw/zinc/04/08/55/210040855.db2.gz ZJUMOGCPYATOIW-ZIAGYGMSSA-N 1 2 365.858 0.810 50 0 FCAALO CCn1nc(C)c(C[N@@H+]2CCn3nc(CNC(=O)COC)cc3C2)c1C ZINC000299801803 210039721 /nfs/dbraw/zinc/03/97/21/210039721.db2.gz YDXPMFSEBZCDGW-UHFFFAOYSA-N 1 2 360.462 0.995 50 0 FCAALO CCn1nc(C)c(C[N@H+]2CCn3nc(CNC(=O)COC)cc3C2)c1C ZINC000299801803 210039727 /nfs/dbraw/zinc/03/97/27/210039727.db2.gz YDXPMFSEBZCDGW-UHFFFAOYSA-N 1 2 360.462 0.995 50 0 FCAALO Cc1nnc(SCC(=O)N[C@@H]2CC[N@H+](Cc3cscn3)C[C@H]2O)o1 ZINC000299797506 210037377 /nfs/dbraw/zinc/03/73/77/210037377.db2.gz RQOKEXZMAYEDAU-VXGBXAGGSA-N 1 2 369.472 0.678 50 0 FCAALO Cc1nnc(SCC(=O)N[C@@H]2CC[N@@H+](Cc3cscn3)C[C@H]2O)o1 ZINC000299797506 210037379 /nfs/dbraw/zinc/03/73/79/210037379.db2.gz RQOKEXZMAYEDAU-VXGBXAGGSA-N 1 2 369.472 0.678 50 0 FCAALO CC[N@@H+]1CCNC(=O)[C@H]1CC(=O)NCc1nc(Cc2cccs2)no1 ZINC000299780531 210025805 /nfs/dbraw/zinc/02/58/05/210025805.db2.gz TVEYWXXSVDYBRT-GFCCVEGCSA-N 1 2 363.443 0.549 50 0 FCAALO CC[N@H+]1CCNC(=O)[C@H]1CC(=O)NCc1nc(Cc2cccs2)no1 ZINC000299780531 210025812 /nfs/dbraw/zinc/02/58/12/210025812.db2.gz TVEYWXXSVDYBRT-GFCCVEGCSA-N 1 2 363.443 0.549 50 0 FCAALO O=C(CCCn1cc[nH+]c1)N1CCCN(S(=O)(=O)N2CCCC2)CC1 ZINC000299772298 210018342 /nfs/dbraw/zinc/01/83/42/210018342.db2.gz XQXBWBCDBPBQPD-UHFFFAOYSA-N 1 2 369.491 0.538 50 0 FCAALO Cc1nc(CCNC(=O)C[C@H]2C(=O)NCC[N@H+]2Cc2ccc(C)cc2)no1 ZINC000299760518 210010915 /nfs/dbraw/zinc/01/09/15/210010915.db2.gz VIBJOOGKGVWPSE-INIZCTEOSA-N 1 2 371.441 0.736 50 0 FCAALO Cc1nc(CCNC(=O)C[C@H]2C(=O)NCC[N@@H+]2Cc2ccc(C)cc2)no1 ZINC000299760518 210010920 /nfs/dbraw/zinc/01/09/20/210010920.db2.gz VIBJOOGKGVWPSE-INIZCTEOSA-N 1 2 371.441 0.736 50 0 FCAALO C[C@@H]1C[C@@H](NC(=O)Nc2cnc3c(c2)c(=O)n(C)c(=O)n3C)c2[nH+]ccn21 ZINC000333852244 215324119 /nfs/dbraw/zinc/32/41/19/215324119.db2.gz PRBDJAKZKKJCNR-BXKDBHETSA-N 1 2 369.385 0.656 50 0 FCAALO COCc1nnc(NC(=O)C[NH+]2CCC3(CC2)OCCC[C@@H]3O)s1 ZINC000243914950 222923564 /nfs/dbraw/zinc/92/35/64/222923564.db2.gz BLBCIMXQGGJFIU-NSHDSACASA-N 1 2 356.448 0.629 50 0 FCAALO CC[NH+](CC)[C@H](CNC(=O)CN1CCS(=O)(=O)CC1)c1ccco1 ZINC000058290921 212003468 /nfs/dbraw/zinc/00/34/68/212003468.db2.gz KZLOWTKTTMTCEX-CQSZACIVSA-N 1 2 357.476 0.509 50 0 FCAALO O=C(NCCC[NH+]1CCOCC1)c1nc(Cn2cc(Cl)cn2)no1 ZINC000015082470 211120832 /nfs/dbraw/zinc/12/08/32/211120832.db2.gz SUGUIMGCMJNSOB-UHFFFAOYSA-N 1 2 354.798 0.420 50 0 FCAALO CCOc1ccccc1C[N@@H+]1CCNC(=O)[C@H]1CC(=O)N1CCOCC1 ZINC000014977728 211110530 /nfs/dbraw/zinc/11/05/30/211110530.db2.gz NQBCCBFGPVCKHQ-MRXNPFEDSA-N 1 2 361.442 0.635 50 0 FCAALO CCOc1ccccc1C[N@H+]1CCNC(=O)[C@H]1CC(=O)N1CCOCC1 ZINC000014977728 211110536 /nfs/dbraw/zinc/11/05/36/211110536.db2.gz NQBCCBFGPVCKHQ-MRXNPFEDSA-N 1 2 361.442 0.635 50 0 FCAALO CS(=O)(=O)N[C@H]1CCN(C(=O)NCCc2cn3ccccc3[nH+]2)C1 ZINC000116938639 208340080 /nfs/dbraw/zinc/34/00/80/208340080.db2.gz PMCFELZAQWYJMG-ZDUSSCGKSA-N 1 2 351.432 0.210 50 0 FCAALO CCn1c(=O)[nH]c(O)c([C@H]2[NH2+]CCc3c4cc(OC)ccc4[nH]c32)c1=O ZINC000020757773 220340593 /nfs/dbraw/zinc/34/05/93/220340593.db2.gz INQLFKGBUMGETM-OAHLLOKOSA-N 1 2 356.382 0.987 50 0 biogenic FCAALO CN(C)C(=O)[C@H](c1ccccc1)[NH+]1CCN(CC(=O)N2CCOCC2)CC1 ZINC000021583947 220360729 /nfs/dbraw/zinc/36/07/29/220360729.db2.gz HSOJPCMINOXIPS-IBGZPJMESA-N 1 2 374.485 0.292 50 0 FCAALO Cc1cc(=O)oc2cc(C[N@H+]3CCN4C(=O)CN(C)C(=O)[C@@H]4C3)ccc12 ZINC000065387565 221210187 /nfs/dbraw/zinc/21/01/87/221210187.db2.gz PHFRIZSXERWRFQ-HNNXBMFYSA-N 1 2 355.394 0.586 50 0 FCAALO Cc1cc(=O)oc2cc(C[N@@H+]3CCN4C(=O)CN(C)C(=O)[C@@H]4C3)ccc12 ZINC000065387565 221210191 /nfs/dbraw/zinc/21/01/91/221210191.db2.gz PHFRIZSXERWRFQ-HNNXBMFYSA-N 1 2 355.394 0.586 50 0 FCAALO Cn1cc[nH+]c1-c1ccccc1C(=O)N1CCN2CCN(C)C(=O)[C@@H]2C1 ZINC000065405580 221213644 /nfs/dbraw/zinc/21/36/44/221213644.db2.gz OVFHEKLFTKTSNJ-INIZCTEOSA-N 1 2 353.426 0.686 50 0 FCAALO CN(CC1(CO)CCC1)C(=O)C[C@H]1C(=O)NCC[N@H+]1Cc1ccccc1 ZINC000065432741 221218761 /nfs/dbraw/zinc/21/87/61/221218761.db2.gz IDTWTNAXLNRHHE-KRWDZBQOSA-N 1 2 359.470 0.998 50 0 FCAALO CN(CC1(CO)CCC1)C(=O)C[C@H]1C(=O)NCC[N@@H+]1Cc1ccccc1 ZINC000065432741 221218762 /nfs/dbraw/zinc/21/87/62/221218762.db2.gz IDTWTNAXLNRHHE-KRWDZBQOSA-N 1 2 359.470 0.998 50 0 FCAALO CCCC[C@@]1(C(=O)OC)N[C@H](c2c[nH+]cn2C)[C@@H]2C(=O)N(CC)C(=O)[C@@H]21 ZINC000065505226 221228505 /nfs/dbraw/zinc/22/85/05/221228505.db2.gz ZYGGLOMRTGMJEO-UHQDVWGKSA-N 1 2 362.430 0.788 50 0 FCAALO CN(Cc1ccoc1)C(=O)[C@@H]1C[C@H](NC(=O)N2CCOCC2)C[N@@H+]1C ZINC000067851484 221295325 /nfs/dbraw/zinc/29/53/25/221295325.db2.gz RYVPJHXGOWJFQE-GJZGRUSLSA-N 1 2 350.419 0.353 50 0 FCAALO CN(Cc1ccoc1)C(=O)[C@@H]1C[C@H](NC(=O)N2CCOCC2)C[N@H+]1C ZINC000067851484 221295330 /nfs/dbraw/zinc/29/53/30/221295330.db2.gz RYVPJHXGOWJFQE-GJZGRUSLSA-N 1 2 350.419 0.353 50 0 FCAALO Cn1ccn2ncc(C(=O)NCc3ccc[nH+]c3N3CCC[C@H](O)C3)c12 ZINC000067894987 221303153 /nfs/dbraw/zinc/30/31/53/221303153.db2.gz GXQKOAUEDOIELH-AWEZNQCLSA-N 1 2 354.414 0.959 50 0 FCAALO CSc1nc(N)cc(N2CC[C@@]3(O)CCN(S(C)(=O)=O)C[C@H]3C2)[nH+]1 ZINC000095383864 132209673 /nfs/dbraw/zinc/20/96/73/132209673.db2.gz VRMNUULCLSWPRS-QMTHXVAHSA-N 1 2 373.504 0.003 50 0 FCAALO O=C(CN1CCN(c2ncccn2)CC1)N1CCC[C@H](c2[nH]cc[nH+]2)C1 ZINC000095502661 132212334 /nfs/dbraw/zinc/21/23/34/132212334.db2.gz OMROLAREXGYZBH-HNNXBMFYSA-N 1 2 355.446 0.728 50 0 FCAALO CN(C)C(=O)CC[C@@H]1CCCN(c2cc(N)[nH+]c(N3CCOCC3)n2)C1 ZINC000096141885 132220257 /nfs/dbraw/zinc/22/02/57/132220257.db2.gz FHOLDNVTRYZGAL-AWEZNQCLSA-N 1 2 362.478 0.980 50 0 FCAALO CN(C)C(=O)CC[C@@H]1CCCN(c2cc(N)nc(N3CCOCC3)[nH+]2)C1 ZINC000096141885 132220258 /nfs/dbraw/zinc/22/02/58/132220258.db2.gz FHOLDNVTRYZGAL-AWEZNQCLSA-N 1 2 362.478 0.980 50 0 FCAALO Cc1cccc(N2CC[NH+](CC(=O)N3C[C@H]4CC[C@@H](C3)NC4=O)CC2)c1 ZINC000221226424 132276484 /nfs/dbraw/zinc/27/64/84/132276484.db2.gz GXFZYSUCCWYYJY-SJORKVTESA-N 1 2 356.470 0.854 50 0 FCAALO CC(=O)N1CCN(c2nc[nH+]c(N3CCN(C(C)=O)CC3)c2C(C)C)CC1 ZINC000225536214 132285329 /nfs/dbraw/zinc/28/53/29/132285329.db2.gz IYKNYSJDHVHRJL-UHFFFAOYSA-N 1 2 374.489 0.937 50 0 FCAALO CNS(=O)(=O)NC1CCN(c2cc(C)[nH+]c(-c3ccncc3)n2)CC1 ZINC000225534082 132285429 /nfs/dbraw/zinc/28/54/29/132285429.db2.gz ZQGBCLXNYMSQAG-UHFFFAOYSA-N 1 2 362.459 0.870 50 0 FCAALO C[C@@H](C(=O)NCc1ccccc1)[NH+]1CCN(c2cnn(C)c(=O)c2)CC1 ZINC000244884321 132291728 /nfs/dbraw/zinc/29/17/28/132291728.db2.gz YJXVNRZWDXHYFO-HNNXBMFYSA-N 1 2 355.442 0.607 50 0 FCAALO O=C(C[NH+]1Cc2ccccc2C1)N[C@@H]1CCN(c2cnccn2)C[C@H]1O ZINC000244884105 132291875 /nfs/dbraw/zinc/29/18/75/132291875.db2.gz YFJQPUPYNGZLIB-IAGOWNOFSA-N 1 2 353.426 0.548 50 0 FCAALO O=C(NCc1ccccn1)c1cn(-c2cc(N3CCOCC3)[nH+]cn2)cn1 ZINC000065311161 136136109 /nfs/dbraw/zinc/13/61/09/136136109.db2.gz DDXOXZCERZZZDE-UHFFFAOYSA-N 1 2 365.397 0.824 50 0 FCAALO C[N@H+](CC(=O)NCc1cc(N2CCOCC2)ncn1)Cc1cccnc1 ZINC000072473808 136148996 /nfs/dbraw/zinc/14/89/96/136148996.db2.gz PEGDRYBKPLBAFZ-UHFFFAOYSA-N 1 2 356.430 0.456 50 0 FCAALO C[N@@H+](CC(=O)NCc1cc(N2CCOCC2)ncn1)Cc1cccnc1 ZINC000072473808 136148997 /nfs/dbraw/zinc/14/89/97/136148997.db2.gz PEGDRYBKPLBAFZ-UHFFFAOYSA-N 1 2 356.430 0.456 50 0 FCAALO CCNC(=O)[C@@H]1C[C@H](NC(=O)c2cnn(CC)c2)C[N@@H+]1Cc1cccnc1 ZINC000096132272 222038769 /nfs/dbraw/zinc/03/87/69/222038769.db2.gz MZXGCDJUXSJWEM-IRXDYDNUSA-N 1 2 370.457 0.807 50 0 FCAALO CCNC(=O)[C@@H]1C[C@H](NC(=O)c2cnn(CC)c2)C[N@H+]1Cc1cccnc1 ZINC000096132272 222038771 /nfs/dbraw/zinc/03/87/71/222038771.db2.gz MZXGCDJUXSJWEM-IRXDYDNUSA-N 1 2 370.457 0.807 50 0 FCAALO Cn1c(CN2CCOCC2)nnc1C1CCN(C(=O)Cn2cc[nH+]c2)CC1 ZINC000096165615 222064262 /nfs/dbraw/zinc/06/42/62/222064262.db2.gz AJCKKSJMKALCNS-UHFFFAOYSA-N 1 2 373.461 0.250 50 0 FCAALO O=C(CC[C@@H]1NC(=O)N(Cc2ccccc2)C1=O)NCCc1c[nH+]c[nH]1 ZINC000096221064 222084975 /nfs/dbraw/zinc/08/49/75/222084975.db2.gz HVIRJZOCSQCHLZ-HNNXBMFYSA-N 1 2 355.398 0.969 50 0 biogenic FCAALO O=C(CC[C@@H]1NC(=O)N(Cc2ccccc2)C1=O)NCCc1c[nH]c[nH+]1 ZINC000096221064 222084978 /nfs/dbraw/zinc/08/49/78/222084978.db2.gz HVIRJZOCSQCHLZ-HNNXBMFYSA-N 1 2 355.398 0.969 50 0 biogenic FCAALO C[C@H](C(=O)N1CCc2ccccc2C1)[NH+]1CCN(CC(=O)NC2CC2)CC1 ZINC000096908296 222137303 /nfs/dbraw/zinc/13/73/03/222137303.db2.gz FGFIBPJOGFFAED-MRXNPFEDSA-N 1 2 370.497 0.856 50 0 FCAALO CN1CCO[C@@H]2C[N@H+](CC(=O)NCCOc3ccc(Cl)cc3)C[C@H]21 ZINC000107363527 222393527 /nfs/dbraw/zinc/39/35/27/222393527.db2.gz JWZLPUXYLRDVPY-HZPDHXFCSA-N 1 2 353.850 0.850 50 0 FCAALO CN1CCO[C@@H]2C[N@@H+](CC(=O)NCCOc3ccc(Cl)cc3)C[C@H]21 ZINC000107363527 222393532 /nfs/dbraw/zinc/39/35/32/222393532.db2.gz JWZLPUXYLRDVPY-HZPDHXFCSA-N 1 2 353.850 0.850 50 0 FCAALO C[N@@H+]1CCO[C@@H]2CN(CC(=O)NCCOc3ccc(Cl)cc3)C[C@H]21 ZINC000107363527 222393536 /nfs/dbraw/zinc/39/35/36/222393536.db2.gz JWZLPUXYLRDVPY-HZPDHXFCSA-N 1 2 353.850 0.850 50 0 FCAALO C[N@H+]1CCO[C@@H]2CN(CC(=O)NCCOc3ccc(Cl)cc3)C[C@H]21 ZINC000107363527 222393543 /nfs/dbraw/zinc/39/35/43/222393543.db2.gz JWZLPUXYLRDVPY-HZPDHXFCSA-N 1 2 353.850 0.850 50 0 FCAALO COc1ccc([C@@H]2C(C(N)=O)=C(C)N=C3[NH+]=C(CCCO)NN32)c(OC)c1 ZINC000004177059 487474998 /nfs/dbraw/zinc/47/49/98/487474998.db2.gz CQLOKDOELMJIBO-MRXNPFEDSA-N 1 2 373.413 0.865 50 0 FCAALO COc1ccccc1Nc1nc(N)nc(C[NH+]2CCC(C(N)=O)CC2)n1 ZINC000009334732 487525948 /nfs/dbraw/zinc/52/59/48/487525948.db2.gz OBZUTVULWWEKKD-UHFFFAOYSA-N 1 2 357.418 0.903 50 0 FCAALO O=C(Cn1nnnc1C[NH+]1CCCC1)N1CCN(c2ccc(F)cc2)CC1 ZINC000011937289 487546307 /nfs/dbraw/zinc/54/63/07/487546307.db2.gz SURGBRGRNDKLMP-UHFFFAOYSA-N 1 2 373.436 0.757 50 0 FCAALO Cn1cc[nH+]c1[C@@H](NC(=O)Cn1ccc(=O)[nH]c1=O)c1ccc(Cl)cc1 ZINC000012530512 487555823 /nfs/dbraw/zinc/55/58/23/487555823.db2.gz TUWVMNXJGIBVIF-HNNXBMFYSA-N 1 2 373.800 0.829 50 0 FCAALO Nc1nc(N2CCOCC2)[nH+]c2c1[C@H](C(=O)Nc1ccccc1)CC(=O)N2 ZINC000013637532 487564199 /nfs/dbraw/zinc/56/41/99/487564199.db2.gz YDHHCNRYUAQMKH-GFCCVEGCSA-N 1 2 368.397 0.960 50 0 FCAALO Cn1nc(N2CC[NH+](Cc3ccc(Cl)s3)CC2)c(=O)n(C)c1=O ZINC000014241011 487570828 /nfs/dbraw/zinc/57/08/28/487570828.db2.gz HSBNEYGYHWZKFA-UHFFFAOYSA-N 1 2 355.851 0.516 50 0 FCAALO COc1ccc(C(=O)OCC(=O)N2CCN(c3cccc[nH+]3)CC2)cn1 ZINC000023038329 487628676 /nfs/dbraw/zinc/62/86/76/487628676.db2.gz GLJHNFDBFFPBBL-UHFFFAOYSA-N 1 2 356.382 0.991 50 0 FCAALO Nc1n[nH]c(SCC(=O)NC[C@H]2C[N@H+](Cc3ccccc3)CCO2)n1 ZINC000024985287 487655617 /nfs/dbraw/zinc/65/56/17/487655617.db2.gz IHVUAUWPPFGWDN-ZDUSSCGKSA-N 1 2 362.459 0.496 50 0 FCAALO Nc1n[nH]c(SCC(=O)NC[C@H]2C[N@@H+](Cc3ccccc3)CCO2)n1 ZINC000024985287 487655623 /nfs/dbraw/zinc/65/56/23/487655623.db2.gz IHVUAUWPPFGWDN-ZDUSSCGKSA-N 1 2 362.459 0.496 50 0 FCAALO COc1ccc(S(N)(=O)=O)cc1C(=O)NCC(C)(C)[NH+]1CCOCC1 ZINC000025777995 487671062 /nfs/dbraw/zinc/67/10/62/487671062.db2.gz XXUGNUJHXWJNBO-UHFFFAOYSA-N 1 2 371.459 0.183 50 0 FCAALO CCCNC(=O)[C@@H](C)[NH+]1CCN(Cc2cc(=O)n3ccccc3n2)CC1 ZINC000029522537 487725087 /nfs/dbraw/zinc/72/50/87/487725087.db2.gz RQWPNQSTWHCTIZ-OAHLLOKOSA-N 1 2 357.458 0.727 50 0 FCAALO CCCNC(=O)NC(=O)CN1CC[NH+](CC(=O)N2CCCC[C@H]2C)CC1 ZINC000029677656 487728846 /nfs/dbraw/zinc/72/88/46/487728846.db2.gz XWYWGJDDEOBNOH-OAHLLOKOSA-N 1 2 367.494 0.241 50 0 FCAALO COCCNC(=O)C[NH+](CCc1ccccc1)CC(=O)NCCOC ZINC000032831206 487785791 /nfs/dbraw/zinc/78/57/91/487785791.db2.gz JNNPUOIYFYCSJW-UHFFFAOYSA-N 1 2 351.447 0.056 50 0 FCAALO C[NH+]1CCN(S(=O)(=O)c2ccc(NC(=O)[C@H]3CCCO3)cc2)CC1 ZINC000035910699 487798558 /nfs/dbraw/zinc/79/85/58/487798558.db2.gz JYKQXPJFWCBXKQ-OAHLLOKOSA-N 1 2 353.444 0.740 50 0 FCAALO CC(=O)N1C[C@H](C)Oc2ccc(S(=O)(=O)N3CC[NH+](C)CC3)cc21 ZINC000037006666 487803560 /nfs/dbraw/zinc/80/35/60/487803560.db2.gz HNOWKSMAUYHQAD-LBPRGKRZSA-N 1 2 353.444 0.757 50 0 FCAALO CC(=O)N1C[C@@H](C)Oc2ccc(S(=O)(=O)N3CC[NH+](C)CC3)cc21 ZINC000037006664 487804123 /nfs/dbraw/zinc/80/41/23/487804123.db2.gz HNOWKSMAUYHQAD-GFCCVEGCSA-N 1 2 353.444 0.757 50 0 FCAALO Cc1nn(C)c(C)c1C(=O)N1CCN(c2[nH+]cnc3c2cnn3C)CC1 ZINC000040057683 487810876 /nfs/dbraw/zinc/81/08/76/487810876.db2.gz UHPZSQIMZUSSRT-UHFFFAOYSA-N 1 2 354.418 0.676 50 0 FCAALO CCO[C@@H](C)C(=O)NCCS(=O)(=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000040154517 487812131 /nfs/dbraw/zinc/81/21/31/487812131.db2.gz QGJAINIFJSXZFS-AWEZNQCLSA-N 1 2 370.475 0.075 50 0 FCAALO CN1c2ccccc2[C@H](NC(=O)C(=O)NCC(C)(C)[NH+]2CCOCC2)C1=O ZINC000044922033 487926700 /nfs/dbraw/zinc/92/67/00/487926700.db2.gz MUSFYUDGBGTTKM-HNNXBMFYSA-N 1 2 374.441 0.047 50 0 FCAALO CCC(CC)[C@@H](CNC(=O)N[C@@H]1CCS(=O)(=O)C1)[NH+]1CCOCC1 ZINC000047595263 488038097 /nfs/dbraw/zinc/03/80/97/488038097.db2.gz RAZZXXCUSHGDLK-HUUCEWRRSA-N 1 2 361.508 0.610 50 0 FCAALO O=c1[nH]c2nc(-n3cc[nH+]c3)ncc2c(=O)n1-c1ccc2c(c1)OCO2 ZINC000057351993 488270804 /nfs/dbraw/zinc/27/08/04/488270804.db2.gz ROWXGXCYMYBEGE-UHFFFAOYSA-N 1 2 350.294 0.796 50 0 FCAALO COC(=O)[C@]1(c2ccccc2)CCN(C(=O)c2cn3c(n2)C[NH2+]CC3)C1 ZINC000072122382 488377672 /nfs/dbraw/zinc/37/76/72/488377672.db2.gz RRLCLPXEFMRFFM-LJQANCHMSA-N 1 2 354.410 0.943 50 0 FCAALO O=C(NCCc1csc(-c2cnccn2)n1)c1cn2c(n1)C[NH2+]CC2 ZINC000072145641 488378055 /nfs/dbraw/zinc/37/80/55/488378055.db2.gz CGXRJURXQBVCME-UHFFFAOYSA-N 1 2 355.427 0.872 50 0 FCAALO CN(C)c1nc(N(C)C)c2c([nH+]1)CN(S(=O)(=O)N1CCCC1)CC2 ZINC000072147179 488378320 /nfs/dbraw/zinc/37/83/20/488378320.db2.gz ZRSKZITWLSQCHI-UHFFFAOYSA-N 1 2 354.480 0.307 50 0 FCAALO COC(=O)C(C)(C)NC(=O)C[C@@H]1C(=O)NCC[N@H+]1Cc1ccccc1C ZINC000072173950 488379239 /nfs/dbraw/zinc/37/92/39/488379239.db2.gz AEYCDTVJVJXDED-OAHLLOKOSA-N 1 2 361.442 0.753 50 0 FCAALO COC(=O)C(C)(C)NC(=O)C[C@@H]1C(=O)NCC[N@@H+]1Cc1ccccc1C ZINC000072173950 488379240 /nfs/dbraw/zinc/37/92/40/488379240.db2.gz AEYCDTVJVJXDED-OAHLLOKOSA-N 1 2 361.442 0.753 50 0 FCAALO CC[C@H](C(=O)Nc1cc(C)on1)N1CC[NH+]([C@@H]2CCCCNC2=O)CC1 ZINC000072308539 488379438 /nfs/dbraw/zinc/37/94/38/488379438.db2.gz JJZNXUWPTDZNPU-HUUCEWRRSA-N 1 2 363.462 0.986 50 0 FCAALO CC(C)(C(N)=O)[NH+]1CCN(C(=O)c2ccc(N3CCOC3=O)cc2)CC1 ZINC000072306488 488379456 /nfs/dbraw/zinc/37/94/56/488379456.db2.gz OHVTXZLFKPYACN-UHFFFAOYSA-N 1 2 360.414 0.665 50 0 FCAALO CN1C(=O)CO[C@H](C(=O)NCC[NH+]2CCOCC2)[C@H]1c1ccccc1F ZINC000072241634 488379463 /nfs/dbraw/zinc/37/94/63/488379463.db2.gz GOLPRPXKMNDWCZ-SJORKVTESA-N 1 2 365.405 0.172 50 0 FCAALO CC(C)(O)CCc1cccc(C(=O)N2CC[NH2+][C@H]3CS(=O)(=O)C[C@H]32)c1 ZINC000072407987 488379969 /nfs/dbraw/zinc/37/99/69/488379969.db2.gz ODVDMPINBQDJTN-JKSUJKDBSA-N 1 2 366.483 0.601 50 0 FCAALO O=C(C1CC2(C1)NC(=O)NC2=O)N1CC[NH+](Cc2cccc(F)c2)CC1 ZINC000072447324 488381133 /nfs/dbraw/zinc/38/11/33/488381133.db2.gz TWKFBKSBSCXBEV-UHFFFAOYSA-N 1 2 360.389 0.458 50 0 FCAALO CCCN1C(=O)N[C@@H](CC(=O)N2CC[NH+](Cc3ncccc3C)CC2)C1=O ZINC000072478571 488381924 /nfs/dbraw/zinc/38/19/24/488381924.db2.gz FBRBWWXMUDROMO-HNNXBMFYSA-N 1 2 373.457 0.755 50 0 FCAALO COCCC(=O)N1CCC(c2nnc(C[NH+]3CCC(O)CC3)n2C)CC1 ZINC000077439841 488413444 /nfs/dbraw/zinc/41/34/44/488413444.db2.gz BXGSZZHEFKHFDO-UHFFFAOYSA-N 1 2 365.478 0.514 50 0 FCAALO COC(=O)NCC(=O)N1CCC(c2nnc(C[NH+]3CCCC3)n2C)CC1 ZINC000077456391 488414255 /nfs/dbraw/zinc/41/42/55/488414255.db2.gz QBIYCTSCOZUHMP-UHFFFAOYSA-N 1 2 364.450 0.473 50 0 FCAALO CCc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@H]2[NH2+]CCN(C)C)cc1 ZINC000080350135 488435158 /nfs/dbraw/zinc/43/51/58/488435158.db2.gz AFAKJWHESKDGLT-CVEARBPZSA-N 1 2 374.528 0.340 50 0 FCAALO C[N@H+](CCC(=O)NCc1nc2ccc(F)cc2[nH]1)[C@H]1CCS(=O)(=O)C1 ZINC000215312201 488439998 /nfs/dbraw/zinc/43/99/98/488439998.db2.gz HOFCZKSHMBYYRL-LBPRGKRZSA-N 1 2 368.434 0.827 50 0 FCAALO C[N@@H+](CCC(=O)NCc1nc2ccc(F)cc2[nH]1)[C@H]1CCS(=O)(=O)C1 ZINC000215312201 488440000 /nfs/dbraw/zinc/44/00/00/488440000.db2.gz HOFCZKSHMBYYRL-LBPRGKRZSA-N 1 2 368.434 0.827 50 0 FCAALO CN(C)C(=O)C[C@@H](O)c1cc2n(n1)CC[N@H+](Cc1ccc(N(C)C)nc1)C2 ZINC000220178862 488445319 /nfs/dbraw/zinc/44/53/19/488445319.db2.gz VZRAAPCNXWOEII-QGZVFWFLSA-N 1 2 372.473 0.872 50 0 FCAALO CN(C)C(=O)C[C@@H](O)c1cc2n(n1)CC[N@@H+](Cc1ccc(N(C)C)nc1)C2 ZINC000220178862 488445321 /nfs/dbraw/zinc/44/53/21/488445321.db2.gz VZRAAPCNXWOEII-QGZVFWFLSA-N 1 2 372.473 0.872 50 0 FCAALO Cn1nccc1[C@H](O)c1cc2n(n1)CCC[N@H+](CC(=O)N1CCCCC1)C2 ZINC000223077973 488448049 /nfs/dbraw/zinc/44/80/49/488448049.db2.gz RALPICVQTKFRPN-LJQANCHMSA-N 1 2 372.473 0.917 50 0 FCAALO Cn1nccc1[C@H](O)c1cc2n(n1)CCC[N@@H+](CC(=O)N1CCCCC1)C2 ZINC000223077973 488448050 /nfs/dbraw/zinc/44/80/50/488448050.db2.gz RALPICVQTKFRPN-LJQANCHMSA-N 1 2 372.473 0.917 50 0 FCAALO CNC(=O)COc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1Cl ZINC000226686215 488451603 /nfs/dbraw/zinc/45/16/03/488451603.db2.gz OXJXILSGQSKXTR-UHFFFAOYSA-N 1 2 361.851 0.401 50 0 FCAALO COc1cccc([C@H](NC(=O)C(=O)N2CCC[C@H](O)C2)c2[nH+]ccn2C)c1 ZINC000239667432 488459354 /nfs/dbraw/zinc/45/93/54/488459354.db2.gz BPZHTKYFNQLUOG-HOCLYGCPSA-N 1 2 372.425 0.618 50 0 FCAALO CC(C)Cc1cc(C(=O)N2CCN(CC[NH+]3CCOCC3)CC2)n(C)n1 ZINC000091444586 488463437 /nfs/dbraw/zinc/46/34/37/488463437.db2.gz UJYFICAMVINQJU-UHFFFAOYSA-N 1 2 363.506 0.709 50 0 FCAALO CC(C)Cc1cc(C(=O)N2CC[NH+](CCN3CCOCC3)CC2)n(C)n1 ZINC000091444586 488463439 /nfs/dbraw/zinc/46/34/39/488463439.db2.gz UJYFICAMVINQJU-UHFFFAOYSA-N 1 2 363.506 0.709 50 0 FCAALO CC(C)N1CCC[C@]2(CCN(S(=O)(=O)N3CC[NH+](C)CC3)C2)C1=O ZINC000091738155 488468445 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358.446 0.664 50 0 FCAALO O=C(c1n[nH]c(=O)c2ccccc21)N1CC[NH+](CCn2cncn2)CC1 ZINC000952983752 1206217524 /nfs/dbraw/zinc/21/75/24/1206217524.db2.gz VSDPELFYYDIALR-UHFFFAOYSA-N 1 2 353.386 0.385 50 0 FCAALO CCC(CC)CN1CC2(CCN(C(=O)[C@H]3C[NH2+]CC(=O)N3)CC2)OC1=O ZINC000077321280 1219714491 /nfs/dbraw/zinc/71/44/91/1219714491.db2.gz QGAGSIMZCKYFCS-CQSZACIVSA-N 1 2 366.462 0.324 50 0 FCAALO O=C(c1c[nH]c(=O)c(Cl)c1)N1CCC(N2CC[NH+](CCO)CC2)CC1 ZINC001506417292 1264320168 /nfs/dbraw/zinc/32/01/68/1264320168.db2.gz ICJQRQCPGQAXMU-UHFFFAOYSA-N 1 2 368.865 0.655 50 0 FCAALO C[C@H]1Cc2ccccc2N1C(=O)CN1CC[NH+](CCn2cncn2)CC1 ZINC001506419354 1264320379 /nfs/dbraw/zinc/32/03/79/1264320379.db2.gz AUFZAWZUAHFEQG-INIZCTEOSA-N 1 2 354.458 0.874 50 0 FCAALO O=C(CCC(=O)N1CC[NH+](Cc2cccc(O)c2)CC1)N1CCOCC1 ZINC000265673916 210194501 /nfs/dbraw/zinc/19/45/01/210194501.db2.gz FGXAYGJMSNJLTG-UHFFFAOYSA-N 1 2 361.442 0.675 50 0 FCAALO C[C@@H](Nc1cc(N2CCN(C)C(=O)C2)nc[nH+]1)c1nnc2n1CCCC2 ZINC000368109370 216204274 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369.425 0.845 50 0 FCAALO COc1ccccc1C[N@@H+]1CCNC(=O)[C@H]1CC(=O)NC1CCOCC1 ZINC000012762400 220025892 /nfs/dbraw/zinc/02/58/92/220025892.db2.gz FHTBGCTXXJDHAC-MRXNPFEDSA-N 1 2 361.442 0.681 50 0 FCAALO COc1ccccc1C[N@H+]1CCNC(=O)[C@H]1CC(=O)NC1CCOCC1 ZINC000012762400 220025894 /nfs/dbraw/zinc/02/58/94/220025894.db2.gz FHTBGCTXXJDHAC-MRXNPFEDSA-N 1 2 361.442 0.681 50 0 FCAALO CC(=O)Cn1c(C[N@H+]2C[C@H](C)C[C@H](C)C2)nc2c1c(=O)n(C)c(=O)n2C ZINC000013115480 220057399 /nfs/dbraw/zinc/05/73/99/220057399.db2.gz LYRLWQRDYNGJHD-TXEJJXNPSA-N 1 2 361.446 0.501 50 0 FCAALO CC(=O)Cn1c(C[N@@H+]2C[C@H](C)C[C@H](C)C2)nc2c1c(=O)n(C)c(=O)n2C ZINC000013115480 220057401 /nfs/dbraw/zinc/05/74/01/220057401.db2.gz LYRLWQRDYNGJHD-TXEJJXNPSA-N 1 2 361.446 0.501 50 0 FCAALO CC(C)[C@@H]1NC(=O)N(CC2=N[C@H]3C(=C[NH2+]N3c3ccccc3)C(=O)N2)C1=O ZINC000013691571 220086767 /nfs/dbraw/zinc/08/67/67/220086767.db2.gz VKTFYZZYQLGMTA-AEGPPILISA-N 1 2 368.397 0.539 50 0 FCAALO Cn1nnnc1SCC(=O)NC[C@@H]1C[N@H+](Cc2ccccc2)CCO1 ZINC000014076795 220104075 /nfs/dbraw/zinc/10/40/75/220104075.db2.gz DSMMVXOOECEFOE-CQSZACIVSA-N 1 2 362.459 0.319 50 0 FCAALO Cn1nnnc1SCC(=O)NC[C@@H]1C[N@@H+](Cc2ccccc2)CCO1 ZINC000014076795 220104079 /nfs/dbraw/zinc/10/40/79/220104079.db2.gz DSMMVXOOECEFOE-CQSZACIVSA-N 1 2 362.459 0.319 50 0 FCAALO CCCn1c(N)c(C(=O)C[N@@H+]2CCC[C@@H](C(F)(F)F)C2)c(=O)[nH]c1=O ZINC000014093265 220105590 /nfs/dbraw/zinc/10/55/90/220105590.db2.gz KIAYHDQTOMCKAX-SECBINFHSA-N 1 2 362.352 0.986 50 0 FCAALO CCCn1c(N)c(C(=O)C[N@H+]2CCC[C@@H](C(F)(F)F)C2)c(=O)[nH]c1=O ZINC000014093265 220105593 /nfs/dbraw/zinc/10/55/93/220105593.db2.gz KIAYHDQTOMCKAX-SECBINFHSA-N 1 2 362.352 0.986 50 0 FCAALO CNC(=O)NC(=O)C[NH+]1CCC(C(=O)c2ccc3c(c2)OCCO3)CC1 ZINC000014115914 220107471 /nfs/dbraw/zinc/10/74/71/220107471.db2.gz RJRRLRLVMHMIRA-UHFFFAOYSA-N 1 2 361.398 0.808 50 0 FCAALO CC[C@@H]1c2ccsc2CC[N@H+]1CC(=O)c1c(N)n(C)c(=O)n(C)c1=O ZINC000014200337 220115867 /nfs/dbraw/zinc/11/58/67/220115867.db2.gz HAHZTHADTVXVGE-LLVKDONJSA-N 1 2 362.455 0.920 50 0 FCAALO CC[C@@H]1c2ccsc2CC[N@@H+]1CC(=O)c1c(N)n(C)c(=O)n(C)c1=O ZINC000014200337 220115870 /nfs/dbraw/zinc/11/58/70/220115870.db2.gz HAHZTHADTVXVGE-LLVKDONJSA-N 1 2 362.455 0.920 50 0 FCAALO C[C@H](C(=O)NCCc1ccc(S(N)(=O)=O)cc1)[NH+]1C[C@@H](C)O[C@H](C)C1 ZINC000014914294 220135810 /nfs/dbraw/zinc/13/58/10/220135810.db2.gz JMSJMFSDAUITHP-MGPQQGTHSA-N 1 2 369.487 0.490 50 0 FCAALO Cc1ccccc1C[N@@H+]1CCNC(=O)[C@H]1CC(=O)NCCn1cccn1 ZINC000014966465 220137252 /nfs/dbraw/zinc/13/72/52/220137252.db2.gz UBOBJUFNSSQBFF-QGZVFWFLSA-N 1 2 355.442 0.698 50 0 FCAALO Cc1ccccc1C[N@H+]1CCNC(=O)[C@H]1CC(=O)NCCn1cccn1 ZINC000014966465 220137256 /nfs/dbraw/zinc/13/72/56/220137256.db2.gz UBOBJUFNSSQBFF-QGZVFWFLSA-N 1 2 355.442 0.698 50 0 FCAALO CC(C)CN1C[C@@H](OCc2ccccc2)C[N@H+](C[C@@H](O)CO)CC1=O ZINC000014751190 220132214 /nfs/dbraw/zinc/13/22/14/220132214.db2.gz DLGSEFSNASMCDX-MSOLQXFVSA-N 1 2 350.459 0.725 50 0 FCAALO CC(C)CN1C[C@@H](OCc2ccccc2)C[N@@H+](C[C@@H](O)CO)CC1=O ZINC000014751190 220132217 /nfs/dbraw/zinc/13/22/17/220132217.db2.gz DLGSEFSNASMCDX-MSOLQXFVSA-N 1 2 350.459 0.725 50 0 FCAALO CN(C[C@H]1Cc2ccccc2O1)C(=O)c1cn(CC[NH+]2CCOCC2)nn1 ZINC000015065138 220144533 /nfs/dbraw/zinc/14/45/33/220144533.db2.gz JLLDOIWLJXGKHC-MRXNPFEDSA-N 1 2 371.441 0.686 50 0 FCAALO COc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@H]2[NH2+]C2CC2)cc1C ZINC000015885408 220171350 /nfs/dbraw/zinc/17/13/50/220171350.db2.gz WVQBBERDRJBLPK-HIFRSBDPSA-N 1 2 359.469 0.695 50 0 FCAALO CN(Cc1ccccc1)c1[nH+]cccc1CNC(=O)CN1CC(=O)NC1=O ZINC000019143323 220237958 /nfs/dbraw/zinc/23/79/58/220237958.db2.gz DHCBBVZEEVUGMX-UHFFFAOYSA-N 1 2 367.409 0.886 50 0 FCAALO COCCCn1c(CN2CC[NH+](C(C)C)CC2)cnc1S(C)(=O)=O ZINC000020911016 220346239 /nfs/dbraw/zinc/34/62/39/220346239.db2.gz YYJBQFVQGFTNLC-UHFFFAOYSA-N 1 2 358.508 0.849 50 0 FCAALO C[C@H]1C[NH+](CCNC(=O)Cn2[nH]c(=O)c3ccccc3c2=O)C[C@H](C)O1 ZINC000022611924 220391239 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C[N@H+]1Cc2ccccc2C[C@@H]1C(=O)NCCS(=O)(=O)N1CCCC1 ZINC000097729815 222208675 /nfs/dbraw/zinc/20/86/75/222208675.db2.gz YPABSJHPFCDJFQ-MRXNPFEDSA-N 1 2 351.472 0.585 50 0 FCAALO O=C(CCc1cn2ccccc2[nH+]1)NCCS(=O)(=O)N1CCCC1 ZINC000097759415 222211248 /nfs/dbraw/zinc/21/12/48/222211248.db2.gz ZZPNBIBHHRTCHN-UHFFFAOYSA-N 1 2 350.444 0.809 50 0 FCAALO Cc1cc2ncc(C(=O)N3CCC([C@H](C)[NH+]4CCOCC4)CC3)c(=O)n2[nH]1 ZINC000101782428 222283181 /nfs/dbraw/zinc/28/31/81/222283181.db2.gz TVFUBXAPNZDOGX-AWEZNQCLSA-N 1 2 373.457 0.904 50 0 FCAALO Cn1cc(/C=C/C(=O)NCc2ccc(N3CCCC3)[nH+]c2)c(=O)n(C)c1=O ZINC000030297129 263391040 /nfs/dbraw/zinc/39/10/40/263391040.db2.gz AMBDIHGADWCJID-SOFGYWHQSA-N 1 2 369.425 0.409 50 0 FCAALO CCOCCn1c(C[N@@H+]2CCC[C@H](C)C2)nc2c1c(=O)n(C)c(=O)n2C ZINC000004385790 487477293 /nfs/dbraw/zinc/47/72/93/487477293.db2.gz YIJSVFFSXMHTSE-ZDUSSCGKSA-N 1 2 363.462 0.702 50 0 FCAALO CCOCCn1c(C[N@H+]2CCC[C@H](C)C2)nc2c1c(=O)n(C)c(=O)n2C ZINC000004385790 487477297 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CCOC(=O)c1nnn(-c2nonc2N)c1C[N@H+]1CCCC[C@@H]1CCO ZINC000012413740 487553576 /nfs/dbraw/zinc/55/35/76/487553576.db2.gz VGQCVEQPKPTYAC-SNVBAGLBSA-N 1 2 365.394 0.146 50 0 FCAALO CC(NCCC[NH+]1CCOCC1)=C1C(=O)NC(=O)N(c2ccccc2)C1=O ZINC000020332621 487609179 /nfs/dbraw/zinc/60/91/79/487609179.db2.gz FFULQFPMKGFHTJ-JQIJEIRASA-N 1 2 372.425 0.855 50 0 FCAALO CC(=O)c1ccc(NC(=O)[C@H](C)N2CC[NH+](CC(=O)N(C)C)CC2)cc1 ZINC000023248781 487631096 /nfs/dbraw/zinc/63/10/96/487631096.db2.gz CMCUXNLLMUCHAG-AWEZNQCLSA-N 1 2 360.458 0.922 50 0 FCAALO O=C(NCCCc1cccnc1)[C@H]1CCC(=O)N(CC[NH+]2CCOCC2)C1 ZINC000023338842 487633916 /nfs/dbraw/zinc/63/39/16/487633916.db2.gz OKIMSJUNIKSJJU-SFHVURJKSA-N 1 2 374.485 0.701 50 0 FCAALO Cc1cc(C)c(C)c(S(=O)(=O)N2CC[NH+](C[C@@H](O)CO)CC2)c1C ZINC000023653323 487638156 /nfs/dbraw/zinc/63/81/56/487638156.db2.gz CRXQWMITTIFRMC-MRXNPFEDSA-N 1 2 356.488 0.580 50 0 FCAALO O=C(CN1CCC[N@H+](CC(=O)NCc2ccco2)CC1)NCc1ccco1 ZINC000023698862 487639248 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C[C@H]1CN(c2nc(N3CCOCC3)[nH+]c(N3CCOCC3)n2)C[C@H](C)O1 ZINC000028218593 487707626 /nfs/dbraw/zinc/70/76/26/487707626.db2.gz LZUMWVMODVMYPT-KBPBESRZSA-N 1 2 364.450 0.158 50 0 FCAALO C[C@H]1CN(c2nc(N3CCOCC3)nc(N3CCOCC3)[nH+]2)C[C@H](C)O1 ZINC000028218593 487707629 /nfs/dbraw/zinc/70/76/29/487707629.db2.gz LZUMWVMODVMYPT-KBPBESRZSA-N 1 2 364.450 0.158 50 0 FCAALO O=c1c2cc(Br)ccc2ncn1C[C@@H](O)C[NH+]1CCOCC1 ZINC000028689986 487711814 /nfs/dbraw/zinc/71/18/14/487711814.db2.gz BELZWRRJXLAXHD-LBPRGKRZSA-N 1 2 368.231 0.852 50 0 FCAALO CC(C)NC(=O)NC(=O)CN1CC[NH+](CC(=O)N2CCCC[C@@H]2C)CC1 ZINC000029676943 487728945 /nfs/dbraw/zinc/72/89/45/487728945.db2.gz HGGOHIZYZAXCOP-HNNXBMFYSA-N 1 2 367.494 0.239 50 0 FCAALO Cn1cc[nH+]c1[C@H](NS(=O)(=O)N1CCOCC1)c1ccccc1F ZINC000032900067 487787017 /nfs/dbraw/zinc/78/70/17/487787017.db2.gz RZCCVHNWBALFQK-CQSZACIVSA-N 1 2 354.407 0.815 50 0 FCAALO COCCCNC(=O)NC(=O)C[NH+]1CCN(c2ccc(O)cc2)CC1 ZINC000036383677 487801770 /nfs/dbraw/zinc/80/17/70/487801770.db2.gz ISLSCUBLXQIBHF-UHFFFAOYSA-N 1 2 350.419 0.377 50 0 FCAALO C[C@H](C(=O)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1)n1cc[nH+]c1 ZINC000044870126 487923785 /nfs/dbraw/zinc/92/37/85/487923785.db2.gz VBVJEGBZLJQXTD-PBHICJAKSA-N 1 2 370.409 0.955 50 0 FCAALO CCNC(=O)CN1CCN(C(=O)[C@H]2CCCN(c3cccc[nH+]3)C2)CC1 ZINC000047828919 488045699 /nfs/dbraw/zinc/04/56/99/488045699.db2.gz UWKIKGAXVOWHBX-INIZCTEOSA-N 1 2 359.474 0.578 50 0 FCAALO Cc1ccc(C[N@@H+]2CCNC(=O)[C@@H]2CC(=O)N(C)CC2(CO)CC2)cc1 ZINC000072144260 488378176 /nfs/dbraw/zinc/37/81/76/488378176.db2.gz ANRGPQIXSIRGFL-KRWDZBQOSA-N 1 2 359.470 0.916 50 0 FCAALO Cc1ccc(C[N@H+]2CCNC(=O)[C@@H]2CC(=O)N(C)CC2(CO)CC2)cc1 ZINC000072144260 488378177 /nfs/dbraw/zinc/37/81/77/488378177.db2.gz ANRGPQIXSIRGFL-KRWDZBQOSA-N 1 2 359.470 0.916 50 0 FCAALO COc1cccc(C[N@@H+]2CCNC(=O)[C@H]2CC(=O)NC2CCOCC2)c1 ZINC000072174200 488379227 /nfs/dbraw/zinc/37/92/27/488379227.db2.gz WDFKXGKLDNILBK-QGZVFWFLSA-N 1 2 361.442 0.681 50 0 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0.964 50 0 FCAALO COCCN1C[C@]2(CCCN(c3cc(NCCO)[nH+]cn3)C2)CCC1=O ZINC000082120910 132196095 /nfs/dbraw/zinc/19/60/95/132196095.db2.gz XZCFBSAOIGKKSP-GOSISDBHSA-N 1 2 363.462 0.736 50 0 FCAALO COCCN1C[C@]2(CCCN(c3cc(NCCO)nc[nH+]3)C2)CCC1=O ZINC000082120910 132196098 /nfs/dbraw/zinc/19/60/98/132196098.db2.gz XZCFBSAOIGKKSP-GOSISDBHSA-N 1 2 363.462 0.736 50 0 FCAALO Cc1cc(C)n([C@H]2CCN(C(=O)C[NH+]3CCN(c4ncccn4)CC3)C2)n1 ZINC000091830245 132204215 /nfs/dbraw/zinc/20/42/15/132204215.db2.gz LJAMJWPDAFJFRG-KRWDZBQOSA-N 1 2 369.473 0.886 50 0 FCAALO CCn1c(Cn2cncn2)nnc1C1CCN(c2cc(N)nc[nH+]2)CC1 ZINC000091914935 132204716 /nfs/dbraw/zinc/20/47/16/132204716.db2.gz YIPUZXGJZFOKJU-UHFFFAOYSA-N 1 2 354.422 0.694 50 0 FCAALO COCC[C@@]1(CO)CCCN(c2cc(N)[nH+]c(N3CCOCC3)n2)C1 ZINC000091986602 132205529 /nfs/dbraw/zinc/20/55/29/132205529.db2.gz DYPMROUTFJFPBZ-KRWDZBQOSA-N 1 2 351.451 0.511 50 0 FCAALO COCC[C@@]1(CO)CCCN(c2cc(N)nc(N3CCOCC3)[nH+]2)C1 ZINC000091986602 132205531 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C[C@H](NC(=O)c1ccoc1)C(=O)NCc1cc[nH+]c(N2CCOCC2)c1 ZINC000048276567 136123255 /nfs/dbraw/zinc/12/32/55/136123255.db2.gz DKAOFYNKJLPFIY-ZDUSSCGKSA-N 1 2 358.398 0.946 50 0 FCAALO O=C(CCC(=O)NC1CCCC1)NCC[NH+]1CCN(c2ncccn2)CC1 ZINC000055073296 136125860 /nfs/dbraw/zinc/12/58/60/136125860.db2.gz KQFZTALRCHANEZ-UHFFFAOYSA-N 1 2 374.489 0.554 50 0 FCAALO Nc1nc(N2CCN(c3ccccc3)C(=O)C2)cc(N2CCOCC2)[nH+]1 ZINC000065465311 136136471 /nfs/dbraw/zinc/13/64/71/136136471.db2.gz FDTBUPANGWGLSJ-UHFFFAOYSA-N 1 2 354.414 0.749 50 0 FCAALO Nc1nc(N2CCOCC2)cc(N2CCN(c3ccccc3)C(=O)C2)[nH+]1 ZINC000065465311 136136472 /nfs/dbraw/zinc/13/64/72/136136472.db2.gz FDTBUPANGWGLSJ-UHFFFAOYSA-N 1 2 354.414 0.749 50 0 FCAALO O=C(NCC[NH+]1CCN(c2ncccn2)CC1)c1cccc2ccnn21 ZINC000072173833 136143693 /nfs/dbraw/zinc/14/36/93/136143693.db2.gz YYRBZJZTHUERRK-UHFFFAOYSA-N 1 2 351.414 0.676 50 0 FCAALO COc1cc2ncn(CC(=O)NCCc3c[nH+]c[nH]3)c(=O)c2cc1OC ZINC000096113999 222030631 /nfs/dbraw/zinc/03/06/31/222030631.db2.gz REDQJJBZFHDZRA-UHFFFAOYSA-N 1 2 357.370 0.496 50 0 biogenic FCAALO COc1cc2ncn(CC(=O)NCCc3c[nH]c[nH+]3)c(=O)c2cc1OC ZINC000096113999 222030636 /nfs/dbraw/zinc/03/06/36/222030636.db2.gz REDQJJBZFHDZRA-UHFFFAOYSA-N 1 2 357.370 0.496 50 0 biogenic FCAALO Cn1c(C(=O)N2CC[NH2+][C@@H]3CS(=O)(=O)C[C@@H]32)ccc1-c1ccccc1 ZINC000097492376 222184946 /nfs/dbraw/zinc/18/49/46/222184946.db2.gz LBNOVXKEWPKBPJ-PBHICJAKSA-N 1 2 359.451 0.903 50 0 FCAALO CS(=O)(=O)CCN1CCN(C(=O)c2ccc(-n3cc[nH+]c3)cc2)CC1 ZINC000097805480 222214783 /nfs/dbraw/zinc/21/47/83/222214783.db2.gz GOKHVCGHTSAHOJ-UHFFFAOYSA-N 1 2 362.455 0.675 50 0 FCAALO O=C1C[C@@H](N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)C(=O)N1C1CC1 ZINC000102615996 222302727 /nfs/dbraw/zinc/30/27/27/222302727.db2.gz XUWZANWXADAUSL-OAHLLOKOSA-N 1 2 357.410 0.823 50 0 FCAALO CC(C)(CNC(=O)CCN1C(=O)[C@H]2CCCC[C@@H]2C1=O)[NH+]1CCOCC1 ZINC000102842359 222310534 /nfs/dbraw/zinc/31/05/34/222310534.db2.gz VLFVDMIUDYUWBH-GJZGRUSLSA-N 1 2 365.474 0.779 50 0 FCAALO CCCN(C(=O)CSc1nc(N)cc(C)[nH+]1)[C@@H]1CCS(=O)(=O)C1 ZINC000007048976 487501422 /nfs/dbraw/zinc/50/14/22/487501422.db2.gz GWWXAMQRKSUWMZ-LLVKDONJSA-N 1 2 358.489 0.885 50 0 FCAALO COc1ccc(CNC(=O)[C@@H](CC(=O)N2CCOCC2)n2cc[nH+]c2)cc1 ZINC000007738149 487508383 /nfs/dbraw/zinc/50/83/83/487508383.db2.gz WXVDNGGDRURLEW-QGZVFWFLSA-N 1 2 372.425 0.998 50 0 FCAALO O=C(Cn1cc[nH+]c1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000010809279 487537031 /nfs/dbraw/zinc/53/70/31/487537031.db2.gz QAHGSFCQNIDNEJ-UHFFFAOYSA-N 1 2 350.400 0.543 50 0 FCAALO CC(C)[N@H+](C)Cc1nnnn1CC(=O)N(C)C[C@H]1Cc2ccccc2O1 ZINC000011766741 487546362 /nfs/dbraw/zinc/54/63/62/487546362.db2.gz FQUOWJIOBUDENQ-OAHLLOKOSA-N 1 2 358.446 0.975 50 0 FCAALO CC(C)[N@@H+](C)Cc1nnnn1CC(=O)N(C)C[C@H]1Cc2ccccc2O1 ZINC000011766741 487546367 /nfs/dbraw/zinc/54/63/67/487546367.db2.gz FQUOWJIOBUDENQ-OAHLLOKOSA-N 1 2 358.446 0.975 50 0 FCAALO O=C(C[C@@H]1C(=O)NCCN1Cc1ccc(F)cc1)NCCCn1cc[nH+]c1 ZINC000012430968 487554027 /nfs/dbraw/zinc/55/40/27/487554027.db2.gz GAEOJIFOZSACCI-QGZVFWFLSA-N 1 2 373.432 0.919 50 0 FCAALO CCS(=O)(=O)N1C[C@@H](C(=O)N2CC[NH+](C)CC2)Oc2ccccc21 ZINC000016650933 487592634 /nfs/dbraw/zinc/59/26/34/487592634.db2.gz QZKRSFZEBJBSIQ-HNNXBMFYSA-N 1 2 353.444 0.378 50 0 FCAALO Cn1ncc(N2CC[C@@H](CNC(=O)C[NH+]3Cc4ccccc4C3)C2)cc1=O ZINC000023369285 487635084 /nfs/dbraw/zinc/63/50/84/487635084.db2.gz JWUNTEVZUGIEFL-HNNXBMFYSA-N 1 2 367.453 0.739 50 0 FCAALO Cc1cc(F)ccc1S(=O)(=O)N1CCC[N@@H+](CC(=O)N(C)C)CC1 ZINC000024688823 487650206 /nfs/dbraw/zinc/65/02/06/487650206.db2.gz IRTSKUQJLVXMKW-UHFFFAOYSA-N 1 2 357.451 0.919 50 0 FCAALO Cc1cc(F)ccc1S(=O)(=O)N1CCC[N@H+](CC(=O)N(C)C)CC1 ZINC000024688823 487650209 /nfs/dbraw/zinc/65/02/09/487650209.db2.gz IRTSKUQJLVXMKW-UHFFFAOYSA-N 1 2 357.451 0.919 50 0 FCAALO O=C1C[C@H](N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)C(=O)N1C1CC1 ZINC000024992420 487655279 /nfs/dbraw/zinc/65/52/79/487655279.db2.gz XUWZANWXADAUSL-HNNXBMFYSA-N 1 2 357.410 0.823 50 0 FCAALO Cn1ncc2c1ncn(CC(=O)Nc1nc3c(s1)C[N@H+](C)CC3)c2=O ZINC000027988657 487704489 /nfs/dbraw/zinc/70/44/89/487704489.db2.gz BNHWTDHBVYCLKZ-UHFFFAOYSA-N 1 2 359.415 0.213 50 0 FCAALO Cn1ncc2c1ncn(CC(=O)Nc1nc3c(s1)C[N@@H+](C)CC3)c2=O ZINC000027988657 487704496 /nfs/dbraw/zinc/70/44/96/487704496.db2.gz BNHWTDHBVYCLKZ-UHFFFAOYSA-N 1 2 359.415 0.213 50 0 FCAALO CCCNC(=O)NC(=O)CN1CC[NH+](CC(=O)N2CCCC[C@@H]2C)CC1 ZINC000029677652 487728851 /nfs/dbraw/zinc/72/88/51/487728851.db2.gz XWYWGJDDEOBNOH-HNNXBMFYSA-N 1 2 367.494 0.241 50 0 FCAALO CNC(=O)[C@@H]1CCCC[N@@H+]1CC(=O)NCC(=O)Nc1ccc(F)c(F)c1 ZINC000032824019 487785221 /nfs/dbraw/zinc/78/52/21/487785221.db2.gz FVOQCZPDMHVYMI-AWEZNQCLSA-N 1 2 368.384 0.620 50 0 FCAALO CNC(=O)[C@@H]1CCCC[N@H+]1CC(=O)NCC(=O)Nc1ccc(F)c(F)c1 ZINC000032824019 487785227 /nfs/dbraw/zinc/78/52/27/487785227.db2.gz FVOQCZPDMHVYMI-AWEZNQCLSA-N 1 2 368.384 0.620 50 0 FCAALO CC(C)(CNC(=O)CCn1nnc2ccccc2c1=O)[NH+]1CCOCC1 ZINC000032841371 487785566 /nfs/dbraw/zinc/78/55/66/487785566.db2.gz CRZWYJMGARCYRW-UHFFFAOYSA-N 1 2 359.430 0.409 50 0 FCAALO CCCCNC(=O)NC(=O)C[N@@H+]1CCCN(CC(=O)N(CC)CC)CC1 ZINC000032825425 487786049 /nfs/dbraw/zinc/78/60/49/487786049.db2.gz YVZPGALLJBCCQN-UHFFFAOYSA-N 1 2 369.510 0.488 50 0 FCAALO CCCCNC(=O)NC(=O)C[N@H+]1CCCN(CC(=O)N(CC)CC)CC1 ZINC000032825425 487786051 /nfs/dbraw/zinc/78/60/51/487786051.db2.gz YVZPGALLJBCCQN-UHFFFAOYSA-N 1 2 369.510 0.488 50 0 FCAALO COc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1C(=O)N1CCCC1 ZINC000035775299 487799010 /nfs/dbraw/zinc/79/90/10/487799010.db2.gz JYMRHYFFTORVSQ-UHFFFAOYSA-N 1 2 367.471 0.867 50 0 FCAALO O=C(C[NH+]1CCN(C(=O)Cc2ccc3c(c2)OCCO3)CC1)N1CCCC1 ZINC000036383853 487802006 /nfs/dbraw/zinc/80/20/06/487802006.db2.gz WDPQHRMAOGLJBW-UHFFFAOYSA-N 1 2 373.453 0.767 50 0 FCAALO CCOC(=O)CCC(=O)N1CC[NH+](CCNC(=O)c2ccsc2)CC1 ZINC000042383056 487862230 /nfs/dbraw/zinc/86/22/30/487862230.db2.gz QYPSMBKVMAKYSH-UHFFFAOYSA-N 1 2 367.471 0.965 50 0 FCAALO 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