smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C=CCCC(=O)N1CCC[C@@H]([NH+]2CCN(c3ccc(F)cc3)CC2)C1 ZINC000055166174 214281935 /nfs/dbraw/zinc/28/19/35/214281935.db2.gz AGNJWOXVFRZDSP-LJQANCHMSA-N 1 0 345.462 2.905 50 30 EFEARO C=C(C)COc1ccccc1C[NH2+]C1CCN(C(=O)NCC)CC1 ZINC000055182612 214284721 /nfs/dbraw/zinc/28/47/21/214284721.db2.gz JFBAMANGBFJDGI-UHFFFAOYSA-N 1 0 331.460 2.925 50 30 EFEARO N#Cc1c(N)nc2c(c1-c1cnc(-c3ccco3)nc1)[C@H]1CC[C@@H](C2)[NH2+]1 ZINC000071639028 283077876 /nfs/dbraw/zinc/07/78/76/283077876.db2.gz XTDUUHAKOUGCOY-WCQYABFASA-N 1 0 344.378 2.602 50 30 EFEARO C(#Cc1nc2ncccc2nc1OCC[NH+]1CCCC1)c1ccccc1 ZINC000072180432 216066585 /nfs/dbraw/zinc/06/65/85/216066585.db2.gz MNYJJHBAEYKXEG-UHFFFAOYSA-N 1 0 344.418 2.899 50 30 EFEARO C=CC[N@@H+](C)C[C@]1(O)CCCN(Cc2ccc(C(C)C)cc2)C1=O ZINC000067803446 202335686 /nfs/dbraw/zinc/33/56/86/202335686.db2.gz JRWJDIPLLUKZPM-HXUWFJFHSA-N 1 0 330.472 2.781 50 30 EFEARO COc1ccc(CC[N@@H+]2CC[C@H](CNc3ncccc3C#N)C2)cc1 ZINC000065494361 201154460 /nfs/dbraw/zinc/15/44/60/201154460.db2.gz HHYLLCBNKIBEQY-QGZVFWFLSA-N 1 0 336.439 2.938 50 30 EFEARO N#Cc1ccc(OCC[N@@H+]2CC[C@@H](CNc3ccc(C#N)cn3)C2)cc1 ZINC000065516915 201155679 /nfs/dbraw/zinc/15/56/79/201155679.db2.gz YYCDHKDFVRBWGH-SFHVURJKSA-N 1 0 347.422 2.638 50 30 EFEARO N#Cc1ccc(OCC[N@@H+]2CC[C@H](CNc3ccc(C#N)cn3)C2)cc1 ZINC000065516913 201155789 /nfs/dbraw/zinc/15/57/89/201155789.db2.gz YYCDHKDFVRBWGH-GOSISDBHSA-N 1 0 347.422 2.638 50 30 EFEARO CCc1c[nH]nc1[C@@H]1CCC[N@H+](Cc2cc(C#CCO)cs2)C1 ZINC000082087358 201366804 /nfs/dbraw/zinc/36/68/04/201366804.db2.gz BQMYDACCZXRWEY-MRXNPFEDSA-N 1 0 329.469 2.757 50 30 EFEARO CCc1c[nH]nc1[C@H]1CCC[N@H+](Cc2cc(C#CCO)cs2)C1 ZINC000082087360 201367346 /nfs/dbraw/zinc/36/73/46/201367346.db2.gz BQMYDACCZXRWEY-INIZCTEOSA-N 1 0 329.469 2.757 50 30 EFEARO Cn1cc(C#N)cc1C(=O)NCC[N@@H+]1CCC[C@@H](c2ccccc2)C1 ZINC000216208408 241174106 /nfs/dbraw/zinc/17/41/06/241174106.db2.gz IRIOLOFEDXFOEY-GOSISDBHSA-N 1 0 336.439 2.506 50 30 EFEARO N#Cc1ccc(NC(=O)CCC[N@@H+]2CCOC3(CCCC3)C2)cc1 ZINC000244673936 243055312 /nfs/dbraw/zinc/05/53/12/243055312.db2.gz HYJPAZMPWPWYNC-UHFFFAOYSA-N 1 0 327.428 2.922 50 30 EFEARO C[C@@H]1CCCC[N@@H+]1C1CN(CCCC(=O)Nc2ccc(C#N)cc2)C1 ZINC000244874159 243090988 /nfs/dbraw/zinc/09/09/88/243090988.db2.gz WVOBHLWTYCYUMC-MRXNPFEDSA-N 1 0 340.471 2.836 50 30 EFEARO COc1ccc(OC2CC[NH+](Cc3cc(C#N)n(C)c3)CC2)cc1 ZINC000072168056 203180278 /nfs/dbraw/zinc/18/02/78/203180278.db2.gz NJPIZERGJONHHM-UHFFFAOYSA-N 1 0 325.412 2.949 50 30 EFEARO COc1ccc(/C=N/CCCNS(=O)(=O)c2ccc(C)cc2)cc1 ZINC000102545620 204040519 /nfs/dbraw/zinc/04/05/19/204040519.db2.gz YZZNEVZSLIMQBA-XMHGGMMESA-N 1 0 346.452 2.791 50 30 EFEARO C=CCN(Cc1ccccc1C)C(=O)CC[C@@H](C)[NH+]1CCN(C)CC1 ZINC000055053426 258014932 /nfs/dbraw/zinc/01/49/32/258014932.db2.gz MTCAQMWBMZIERQ-LJQANCHMSA-N 1 0 343.515 2.926 50 30 EFEARO CCC#CC[NH+]1CCC2(CC(=O)N(Cc3cccc(OC)c3)C2)CC1 ZINC000095502325 273599973 /nfs/dbraw/zinc/59/99/73/273599973.db2.gz IFAULEXPCZINTA-UHFFFAOYSA-N 1 0 340.467 2.923 50 30 EFEARO Cc1c2c(n3c4ccccc4nc3c1C#N)N(CCC[NH+](C)C)CC2 ZINC000004170434 274666556 /nfs/dbraw/zinc/66/65/56/274666556.db2.gz YADBDSGDOVCGPY-UHFFFAOYSA-N 1 0 333.439 2.982 50 30 EFEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[NH2+]CC(OC)OC)[C@H]3C[C@H]12 ZINC000004028559 277812978 /nfs/dbraw/zinc/81/29/78/277812978.db2.gz QLQWTPOKMDDMPR-DINLJIAVSA-N 1 0 337.460 2.509 50 30 biogenic EFEARO CC[NH+]1CCN(c2ccc(/N=C/c3ccc(O)cc3O)cc2)CC1 ZINC000000353118 471351021 /nfs/dbraw/zinc/35/10/21/471351021.db2.gz PPHKBOTUZDXUDK-XSFVSMFZSA-N 1 0 325.412 2.990 50 30 EFEARO C[NH+](C)CCC1CCN(c2cc(C#N)c(C#N)cc2[N+](=O)[O-])CC1 ZINC000004628951 471471119 /nfs/dbraw/zinc/47/11/19/471471119.db2.gz BGLGTUKDARGOME-UHFFFAOYSA-N 1 0 327.388 2.506 50 30 EFEARO NC(=[NH2+])NN=Cc1ccc(OCc2ccc(Br)cc2)cc1 ZINC000004676529 471471271 /nfs/dbraw/zinc/47/12/71/471471271.db2.gz ZNKHNKYKHHQKMO-DJKKODMXSA-N 1 0 347.216 2.635 50 30 EFEARO COc1cc(C=NNC(N)=[NH2+])ccc1OCc1ccccc1Cl ZINC000005101603 471487138 /nfs/dbraw/zinc/48/71/38/471487138.db2.gz XYSDIGROKUHACN-AWQFTUOYSA-N 1 0 332.791 2.535 50 30 EFEARO CCOc1cc(C=NNC(N)=[NH2+])ccc1OCc1ccccc1Cl ZINC000006590479 471552709 /nfs/dbraw/zinc/55/27/09/471552709.db2.gz HULWOJALAMFGIY-UFFVCSGVSA-N 1 0 346.818 2.925 50 30 EFEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](C[NH+]4CCN(CC)CC4)[C@H]3C[C@H]12 ZINC000020112145 471987353 /nfs/dbraw/zinc/98/73/53/471987353.db2.gz IRYDAUQTHJLBSW-TWHPPBISSA-N 1 0 346.515 2.938 50 30 biogenic EFEARO CC#CC(=O)NCC1([N@H+](C)Cc2ccccc2)Cc2ccccc2C1 ZINC000020782779 471992907 /nfs/dbraw/zinc/99/29/07/471992907.db2.gz CVXHOZCDIFBODV-UHFFFAOYSA-N 1 0 332.447 2.796 50 30 EFEARO N#Cc1ccccc1C(=O)NC[C@H]1CC[N@@H+](Cc2ccccc2F)C1 ZINC000067695710 472073661 /nfs/dbraw/zinc/07/36/61/472073661.db2.gz YIPRSNXZRFBFKU-OAHLLOKOSA-N 1 0 337.398 2.949 50 30 EFEARO CC(C)CN(CC#Cc1ccccc1)C(=O)[C@@H]([NH3+])Cc1cscn1 ZINC000055133493 472143782 /nfs/dbraw/zinc/14/37/82/472143782.db2.gz IPNVXTPWMGJDNM-SFHVURJKSA-N 1 0 341.480 2.549 50 30 EFEARO Cc1[nH]c2ccc(C#N)cc2c1CCNC(=O)[C@H]1CCCCC[N@H+]1C ZINC000097323918 472491134 /nfs/dbraw/zinc/49/11/34/472491134.db2.gz ZUVPQVCGYGYCCG-LJQANCHMSA-N 1 0 338.455 2.881 50 30 EFEARO Cc1c(C[N@@H+]2CCCC[C@@H]2CCN2CCCC2=O)cc(C#N)n1C ZINC000077343507 472507675 /nfs/dbraw/zinc/50/76/75/472507675.db2.gz OMOHFSRIAAUTIR-QGZVFWFLSA-N 1 0 328.460 2.572 50 30 EFEARO CN1C(=S)S[C@@](C)([N+](=O)Cc2ccc([N+](=O)[O-])cc2)C1(C)C ZINC000102781664 472592587 /nfs/dbraw/zinc/59/25/87/472592587.db2.gz XMENNPMGTNCEDS-BRYYZUPOSA-N 1 0 339.442 2.982 50 30 EFEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](C[N@H+](C)CC4OCCO4)[C@H]3C[C@@H]12 ZINC000059475822 472626703 /nfs/dbraw/zinc/62/67/03/472626703.db2.gz DRPJZGANZIVCHP-YNIGFRRXSA-N 1 0 349.471 2.605 50 30 biogenic EFEARO COC(C)(C)C(=O)N[C@H]1C[N@H+](Cc2cccc(C#N)c2)C[C@@H]1C(C)C ZINC000091270185 472750149 /nfs/dbraw/zinc/75/01/49/472750149.db2.gz VEDIDCCLNADAOH-MSOLQXFVSA-N 1 0 343.471 2.556 50 30 EFEARO C=CCc1cc(C[NH2+]CC(=O)Nc2nccs2)ccc1OCC ZINC000065491884 472955335 /nfs/dbraw/zinc/95/53/35/472955335.db2.gz UASVGHQFXZWVTM-UHFFFAOYSA-N 1 0 331.441 2.999 50 30 EFEARO N#Cc1cccnc1NC[C@H]1CC[N@@H+](C[C@H](O)c2cccc(F)c2)C1 ZINC000065531078 472967950 /nfs/dbraw/zinc/96/79/50/472967950.db2.gz QGKUBMGETATFFI-KDOFPFPSSA-N 1 0 340.402 2.560 50 30 EFEARO COc1ccc(C(=O)NCC#CC[NH+](C(C)C)C(C)C)cc1OC ZINC000075164450 473144797 /nfs/dbraw/zinc/14/47/97/473144797.db2.gz AWNHZVATNWZEAJ-UHFFFAOYSA-N 1 0 332.444 2.556 50 30 EFEARO C=CCOc1ccccc1NC(=O)N1CCN(CCSC)CC1 ZINC000299788033 476154203 /nfs/dbraw/zinc/15/42/03/476154203.db2.gz UTGWVQKHJJHEMX-UHFFFAOYSA-N 1 0 335.473 2.764 50 30 EFEARO N#Cc1ccc(CNC(=O)N2CC[NH+](CC3CCCC3)CC2)cc1 ZINC000534647200 478165699 /nfs/dbraw/zinc/16/56/99/478165699.db2.gz FGIIMUBQWLBMQZ-UHFFFAOYSA-N 1 0 326.444 2.576 50 30 EFEARO C=C(C)COc1cccc(C[NH2+]CCNC(=O)c2ccncc2)c1 ZINC000055226890 518618819 /nfs/dbraw/zinc/61/88/19/518618819.db2.gz XEQRZZWJRUJVQI-UHFFFAOYSA-N 1 0 325.412 2.556 50 30 EFEARO C=CCSc1nnc([C@@H]2CCC[N@H+](Cc3cccnc3)C2)n1C ZINC000020855947 519090931 /nfs/dbraw/zinc/09/09/31/519090931.db2.gz ARIMOCDJKUXCOC-OAHLLOKOSA-N 1 0 329.473 2.868 50 30 EFEARO C=CCn1c(SCc2nc(C(C)C)no2)nnc1C1CC[NH2+]CC1 ZINC000426376414 534444598 /nfs/dbraw/zinc/44/45/98/534444598.db2.gz QJCLFACUBPJJKY-UHFFFAOYSA-N 1 0 348.476 2.730 50 30 EFEARO C=CCn1cc(C[NH+]2CCC(OCc3ccccn3)CC2)c(C)n1 ZINC000215527293 534452305 /nfs/dbraw/zinc/45/23/05/534452305.db2.gz GLJFQCZUXRPCIW-UHFFFAOYSA-N 1 0 326.444 2.954 50 30 EFEARO COc1ccccc1-c1cc[n+](CC(=O)c2ccc(C#N)cc2)cn1 ZINC000005671298 524268996 /nfs/dbraw/zinc/26/89/96/524268996.db2.gz WVOJPTDXZHXJHH-UHFFFAOYSA-N 1 0 330.367 2.799 50 30 EFEARO C=C(C)COc1ccccc1NC(=O)CC[C@H](C)[NH+]1CCN(C)CC1 ZINC000952961717 1284917757 /nfs/dbraw/zinc/91/77/57/1284917757.db2.gz YPOQLYDROZWRBF-KRWDZBQOSA-N 1 0 345.487 2.996 50 30 EFEARO CN1Cc2ccccc2C[C@H]1C[N@H+](C)Cc1cc(C#CCO)cs1 ZINC000952966635 1284933470 /nfs/dbraw/zinc/93/34/70/1284933470.db2.gz IPJNSINQFCUBEL-IBGZPJMESA-N 1 0 340.492 2.580 50 30 EFEARO C[C@H](CN1CCc2ccccc2C1)[NH2+]Cc1cc(C#CCO)cs1 ZINC000952973203 1284945018 /nfs/dbraw/zinc/94/50/18/1284945018.db2.gz WRDGIYXNKUSXER-MRXNPFEDSA-N 1 0 340.492 2.628 50 30 EFEARO CC[N@@H+]1CCCC[C@H]1C(=O)N1CCC(C#N)(c2ccccc2)CC1 ZINC000097637984 219043561 /nfs/dbraw/zinc/04/35/61/219043561.db2.gz GKACTYAOFNMXFN-SFHVURJKSA-N 1 0 325.456 2.945 50 30 EFEARO C=CCOc1ccc(C(=O)N2CC[N@@H+]3CCC[C@H]3C2)cc1OCC ZINC000055195970 214287148 /nfs/dbraw/zinc/28/71/48/214287148.db2.gz YVICVJFEYQGCCZ-INIZCTEOSA-N 1 0 330.428 2.570 50 30 EFEARO C=CCn1cc(C[NH2+]C[C@]2(c3ccc(F)cc3)CCOC2)c(C)n1 ZINC000055199984 214288813 /nfs/dbraw/zinc/28/88/13/214288813.db2.gz RJGZGCKKKINRQV-LJQANCHMSA-N 1 0 329.419 2.965 50 30 EFEARO COc1ccc(C(=[NH2+])NOC(=O)c2cc(Cl)cnc2Cl)cc1 ZINC000004280826 210161372 /nfs/dbraw/zinc/16/13/72/210161372.db2.gz PLQWJPIMRPCHOE-UHFFFAOYSA-N 1 0 340.166 2.874 50 30 EFEARO CC(C)Cc1nc(NCC[NH+](C)C)c(C#N)c2c1COC(C)(C)C2 ZINC000004045659 210107952 /nfs/dbraw/zinc/10/79/52/210107952.db2.gz DBZXQFVENKNJAK-UHFFFAOYSA-N 1 0 330.476 2.977 50 30 biogenic EFEARO O=C1CCCC(=O)C1=CNNc1[nH+]cc(C(F)(F)F)cc1Cl ZINC000004039773 210105878 /nfs/dbraw/zinc/10/58/78/210105878.db2.gz WEWFKIBIEBKENS-UHFFFAOYSA-N 1 0 333.697 2.876 50 30 EFEARO C=CC[N@@H+](Cc1ccccn1)C[C@H]1[C@@H]2CN(C(=O)c3ccco3)C[C@H]12 ZINC000102487045 219206607 /nfs/dbraw/zinc/20/66/07/219206607.db2.gz RGRUJSHTFQKJRR-NNZMDNLPSA-N 1 0 337.423 2.681 50 30 EFEARO COc1ccc(C(=O)[C@]2(C)N(O)[C@H](C)C(c3cccs3)[N+]2=O)cc1 ZINC000002994170 209951575 /nfs/dbraw/zinc/95/15/75/209951575.db2.gz TUHVFKNTNUSOMW-PIGZYNQJSA-N 1 0 346.408 2.749 50 30 EFEARO COc1ccc(-c2cc(C3CC[NH2+]CC3)c(C#N)c(N)n2)c(OC)c1 ZINC000071765559 215821267 /nfs/dbraw/zinc/82/12/67/215821267.db2.gz BMGPGXKYCFHKIV-UHFFFAOYSA-N 1 0 338.411 2.687 50 30 EFEARO N#Cc1ccc(C(=O)N2CC[NH+]([C@@H]3CCc4ccccc4C3)CC2)cc1 ZINC000072156992 216046762 /nfs/dbraw/zinc/04/67/62/216046762.db2.gz CYGOYMDCSLLHOJ-OAQYLSRUSA-N 1 0 345.446 2.874 50 30 EFEARO N#Cc1ccc(N2CCC[C@@H]([NH+]3CCN(c4ccccc4)CC3)C2)nc1 ZINC000072172651 216063274 /nfs/dbraw/zinc/06/32/74/216063274.db2.gz BKSUFDWQJWLGQH-HXUWFJFHSA-N 1 0 347.466 2.744 50 30 EFEARO Cc1ccccc1-c1nc(C#N)c(NC[C@@H](C)N2CC[NH+](C)CC2)o1 ZINC000072238487 216077699 /nfs/dbraw/zinc/07/76/99/216077699.db2.gz FQZIOQNXUIFSPQ-OAHLLOKOSA-N 1 0 339.443 2.570 50 30 EFEARO N#C[C@H]1CCCN(c2nc(-c3ccccc3)nc3c2CC[NH2+]CC3)C1 ZINC000072454469 216241391 /nfs/dbraw/zinc/24/13/91/216241391.db2.gz YXAJILJSXIWYOL-OAHLLOKOSA-N 1 0 333.439 2.572 50 30 EFEARO Cn1cc(CN2CC[NH+](C34CC5CC(CC(C5)C3)C4)CC2)cc1C#N ZINC000072463842 216246464 /nfs/dbraw/zinc/24/64/64/216246464.db2.gz VDEDTXYJQBLVQD-UHFFFAOYSA-N 1 0 338.499 2.983 50 30 EFEARO C=CCOc1c(Br)cc(C[NH2+]CCN(C)C)cc1OC ZINC000020406692 212125554 /nfs/dbraw/zinc/12/55/54/212125554.db2.gz VMHCHKXNNFFKLS-UHFFFAOYSA-N 1 0 343.265 2.674 50 30 EFEARO COc1ccc(/C=C/c2nc(C#N)c(NCC[NH+](C)C)o2)cc1OC ZINC000004851959 210300606 /nfs/dbraw/zinc/30/06/06/210300606.db2.gz WFSQKVNSOJRNCQ-SOFGYWHQSA-N 1 0 342.399 2.707 50 30 EFEARO C=CCn1cc(C[NH2+]CCNC(=O)c2ccccc2Cl)c(C)n1 ZINC000055060785 258014824 /nfs/dbraw/zinc/01/48/24/258014824.db2.gz ZVAVHQYEPMYITH-UHFFFAOYSA-N 1 0 332.835 2.551 50 30 EFEARO C#Cc1ccc(CN2CC[N@H+](CCc3ccccc3)[C@H](CCO)C2)cc1 ZINC000019794691 258016743 /nfs/dbraw/zinc/01/67/43/258016743.db2.gz ICXAYDIYQVCFSQ-HSZRJFAPSA-N 1 0 348.490 2.779 50 30 EFEARO CCOc1ccc(NC(=O)N2CCC[N@@H+]3CCC[C@H]3C2)cc1C#N ZINC000299791379 258096891 /nfs/dbraw/zinc/09/68/91/258096891.db2.gz DYRUYIQOAJLQGA-INIZCTEOSA-N 1 0 328.416 2.659 50 30 EFEARO [NH2+]=C(Cc1ccccc1)NOC(=O)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000009425727 258054047 /nfs/dbraw/zinc/05/40/47/258054047.db2.gz MOFYCXQKGBAVJL-UHFFFAOYSA-N 1 0 333.731 2.920 50 30 EFEARO N#Cc1ccnc(CN2CC[NH+]([C@@H]3CCc4ccccc4C3)CC2)c1 ZINC000299760535 258077313 /nfs/dbraw/zinc/07/73/13/258077313.db2.gz VZJAQSTUWSXRIL-OAQYLSRUSA-N 1 0 332.451 2.628 50 30 EFEARO CCN[P+](CNC(=O)c1ccc(Cl)cc1)(NCC)NCC ZINC000005591718 544421246 /nfs/dbraw/zinc/42/12/46/544421246.db2.gz SEZPWSKRGHFJNN-UHFFFAOYSA-O 1 0 331.808 2.618 50 30 EFEARO N#Cc1cncc(N2CC[NH+](Cc3cccc4ccccc43)CC2)n1 ZINC000420585824 270027844 /nfs/dbraw/zinc/02/78/44/270027844.db2.gz NMWXWWJSKHEDLG-UHFFFAOYSA-N 1 0 329.407 2.824 50 30 EFEARO CCOc1ccc(-c2c(C#N)c(N)nc3c2[C@H]2CC[C@@H](C3)[N@@H+]2C)cn1 ZINC000071745503 276371457 /nfs/dbraw/zinc/37/14/57/276371457.db2.gz XOOYADPNFXEXNL-SWLSCSKDSA-N 1 0 335.411 2.688 50 30 EFEARO CC[NH+](CC)CCn1c(N)c(C#N)c2c(c1=S)COC(C)(C)C2 ZINC000009304931 279113710 /nfs/dbraw/zinc/11/37/10/279113710.db2.gz OWEJENGWUDJMKG-UHFFFAOYSA-N 1 0 334.489 2.865 50 30 EFEARO COc1ccc([C@@H]2C[N@H+](Cc3cccc(C#N)c3)C[C@H]2NC(C)=O)cc1 ZINC000095531532 473221885 /nfs/dbraw/zinc/22/18/85/473221885.db2.gz LBEZEDDASQNCHN-LEWJYISDSA-N 1 0 349.434 2.671 50 30 EFEARO CCC[N@@H+]1CCCn2nc(CNc3nc(C)cc(C)c3C#N)cc2C1 ZINC000082087386 473286055 /nfs/dbraw/zinc/28/60/55/473286055.db2.gz YBOKWVRMWKDAJC-UHFFFAOYSA-N 1 0 338.459 2.994 50 30 EFEARO NC(=O)c1ccc[n+](CC(=O)c2ccc3c(c2)Cc2ccccc2-3)c1 ZINC000001958012 471400449 /nfs/dbraw/zinc/40/04/49/471400449.db2.gz BYNQIQRJYDAJJR-UHFFFAOYSA-O 1 0 329.379 2.527 50 30 EFEARO COc1ccc(-c2nc(C#N)c(NCCC[NH+](C)C)o2)cc1OC ZINC000002424440 471406457 /nfs/dbraw/zinc/40/64/57/471406457.db2.gz MWLNXCATBQOBEM-UHFFFAOYSA-N 1 0 330.388 2.594 50 30 EFEARO O=C(C[n+]1ccc(C(=O)c2ccccc2)cc1)c1ccc([N+](=O)[O-])cc1 ZINC000003028989 471430614 /nfs/dbraw/zinc/43/06/14/471430614.db2.gz OWCFVQYLAVBFMP-UHFFFAOYSA-N 1 0 347.350 2.996 50 30 EFEARO C=CCOc1ccc(OCC[N@H+]2CCC[C@H](C(=O)OCC)C2)cc1 ZINC000006703405 471562136 /nfs/dbraw/zinc/56/21/36/471562136.db2.gz MSSFEPLNHFISNR-INIZCTEOSA-N 1 0 333.428 2.905 50 30 EFEARO C#CC1(OC[C@@H](O)C[NH+]2CCN(c3ccccc3)CC2)CCCCC1 ZINC000012342639 471773062 /nfs/dbraw/zinc/77/30/62/471773062.db2.gz KWQBABFJWDEJGB-FQEVSTJZSA-N 1 0 342.483 2.522 50 30 EFEARO C=CCn1nc(C(=O)N2CCCC2)c2c1CC[C@H]([N@@H+](C)CC(C)C)C2 ZINC000014530495 471873843 /nfs/dbraw/zinc/87/38/43/471873843.db2.gz VYQQSCODYSQSGA-INIZCTEOSA-N 1 0 344.503 2.750 50 30 EFEARO C=CCn1nc(C(=O)N2CCCCC2)c2c1CC[C@H]([NH+](CC)CC)C2 ZINC000014747110 471878413 /nfs/dbraw/zinc/87/84/13/471878413.db2.gz TWFQFRRTPNWPLP-INIZCTEOSA-N 1 0 344.503 2.894 50 30 EFEARO CCOc1ccc(-c2c(C#N)c(N)nc3c2C[N@H+](C)CC3)cc1OC ZINC000018222895 471973243 /nfs/dbraw/zinc/97/32/43/471973243.db2.gz KYJCYBHZYWIAJY-UHFFFAOYSA-N 1 0 338.411 2.598 50 30 EFEARO C[NH+]1CCN(CC#CC[C@@](O)(c2ccccc2)C2CCCC2)CC1 ZINC000019367852 471979825 /nfs/dbraw/zinc/97/98/25/471979825.db2.gz MJEVIEFAJIJTHP-OAQYLSRUSA-N 1 0 326.484 2.705 50 30 EFEARO C=CCC[C@@H](C[N@H+](C)Cc1cccnc1)Oc1ccc(OC)nn1 ZINC000067755588 472083897 /nfs/dbraw/zinc/08/38/97/472083897.db2.gz WBUPQNZFDXANLO-INIZCTEOSA-N 1 0 328.416 2.726 50 30 EFEARO COc1ccc([C@@H](CNc2oc(C)nc2C#N)[NH+](C)C)cc1OC ZINC000027992972 472206596 /nfs/dbraw/zinc/20/65/96/472206596.db2.gz ROBVVCMQRUIACR-CQSZACIVSA-N 1 0 330.388 2.587 50 30 EFEARO COCC[NH2+][C@H](c1ccc(C#N)cc1)[C@H]1CCN(CCC(C)C)C1=O ZINC000096663713 472392928 /nfs/dbraw/zinc/39/29/28/472392928.db2.gz BCJJUEGTZSNFGT-RTBURBONSA-N 1 0 343.471 2.730 50 30 EFEARO CCC#CC[N@@H+]1CCC[C@@]2(CCC(=O)N(CCc3ccccn3)C2)C1 ZINC000077319009 472501636 /nfs/dbraw/zinc/50/16/36/472501636.db2.gz HASROFFKDGTWOV-OAQYLSRUSA-N 1 0 339.483 2.742 50 30 EFEARO N#Cc1cccc(S(=O)(=O)N2CCCC[C@@H]2CC[NH+]2CCCC2)c1 ZINC000077358264 472512528 /nfs/dbraw/zinc/51/25/28/472512528.db2.gz MPRKEUWYXRWZAH-QGZVFWFLSA-N 1 0 347.484 2.587 50 30 EFEARO C=CCC[N@H+]1CCC[C@@]2(CCC(=O)N(Cc3cnc(C)cn3)C2)C1 ZINC000077452563 472530078 /nfs/dbraw/zinc/53/00/78/472530078.db2.gz KIHMMCLXVAZXHY-LJQANCHMSA-N 1 0 328.460 2.566 50 30 EFEARO C=CCC[N@@H+]1CCC[C@]2(CCC(=O)N(CCc3ccccn3)C2)C1 ZINC000077539640 472550784 /nfs/dbraw/zinc/55/07/84/472550784.db2.gz XGSAHXITZSSVFD-FQEVSTJZSA-N 1 0 327.472 2.905 50 30 EFEARO C=CCN(Cc1cccnc1)c1ncnc2sc3c(c21)CC[NH2+]C3 ZINC000065398282 472934509 /nfs/dbraw/zinc/93/45/09/472934509.db2.gz LOOJEXZIAPBHEE-UHFFFAOYSA-N 1 0 337.452 2.925 50 30 EFEARO N#Cc1ccccc1OCC[N@@H+]1CC[C@H](CNc2ncccc2C#N)C1 ZINC000065512090 472961583 /nfs/dbraw/zinc/96/15/83/472961583.db2.gz YTMPJMPOXPMJGJ-MRXNPFEDSA-N 1 0 347.422 2.638 50 30 EFEARO N#Cc1cccnc1NC[C@@H]1CC[N@@H+](C[C@@H](O)c2cccc(F)c2)C1 ZINC000222203006 474166837 /nfs/dbraw/zinc/16/68/37/474166837.db2.gz QGKUBMGETATFFI-KBXCAEBGSA-N 1 0 340.402 2.560 50 30 EFEARO C=CCc1cc(C[N@@H+]2CC[C@]3(OC)CC[C@@H](O)C[C@H]23)ccc1OC ZINC000299765765 476154064 /nfs/dbraw/zinc/15/40/64/476154064.db2.gz AFGRSGZVUAVGDI-YZGWKJHDSA-N 1 0 331.456 2.928 50 30 EFEARO C=CCn1c(SCc2c(C)noc2C)nnc1C1CC[NH2+]CC1 ZINC000426414494 477709305 /nfs/dbraw/zinc/70/93/05/477709305.db2.gz FVDVXMMNPPHPKJ-UHFFFAOYSA-N 1 0 333.461 2.828 50 30 EFEARO C=CCn1c(SCc2ncccc2OC)nnc1C1CC[NH2+]CC1 ZINC000426548555 477719135 /nfs/dbraw/zinc/71/91/35/477719135.db2.gz RURYLTUPJCLPME-UHFFFAOYSA-N 1 0 345.472 2.627 50 30 EFEARO C=C(C)COc1cccc(C[NH2+]C2CCN(C(=O)NCC)CC2)c1 ZINC000055183062 518619365 /nfs/dbraw/zinc/61/93/65/518619365.db2.gz PFQWCLSYDTZRSQ-UHFFFAOYSA-N 1 0 331.460 2.925 50 30 EFEARO C=CCCC(=O)N1CCC[C@H]([NH+]2CCN(c3ccc(F)cc3)CC2)C1 ZINC000055166169 518691726 /nfs/dbraw/zinc/69/17/26/518691726.db2.gz AGNJWOXVFRZDSP-IBGZPJMESA-N 1 0 345.462 2.905 50 30 EFEARO C=CCn1c(SCc2nccn2C2CC2)nnc1C1CC[NH2+]CC1 ZINC000426428751 534445073 /nfs/dbraw/zinc/44/50/73/534445073.db2.gz JDKIHZZQERJNED-UHFFFAOYSA-N 1 0 344.488 2.755 50 30 EFEARO COc1cc(/C=N/OCC[NH+]2CCCCCC2)cc(OC)c1OC ZINC000043761427 521998702 /nfs/dbraw/zinc/99/87/02/521998702.db2.gz SUDRMDMWFFWGIA-XMHGGMMESA-N 1 0 336.432 2.939 50 30 EFEARO COc1ccc(C(=[NH2+])NOC(=O)CSc2ccc(C)cc2)cc1 ZINC000005047620 523367061 /nfs/dbraw/zinc/36/70/61/523367061.db2.gz BBQONPVCKKJLCQ-UHFFFAOYSA-N 1 0 330.409 2.959 50 30 EFEARO COc1ccc(O[C@H](C)C(=O)ONC(=[NH2+])c2ccc(C)cc2)cc1 ZINC000004685138 524985524 /nfs/dbraw/zinc/98/55/24/524985524.db2.gz LYMSSRPIMDOJKW-CYBMUJFWSA-N 1 0 328.368 2.635 50 30 EFEARO C=CCNC(=O)[C@H]1CCC[N@@H+](C2CCN(Cc3ccccc3)CC2)C1 ZINC000012597450 1265316983 /nfs/dbraw/zinc/31/69/83/1265316983.db2.gz LACVCDQSBPYRJR-IBGZPJMESA-N 1 0 341.499 2.665 50 30 EFEARO C=CC[NH2+][C@H]1CCc2c(c(C(=O)N(C)C)nn2CC2CCCCC2)C1 ZINC000014732531 1311230248 /nfs/dbraw/zinc/23/02/48/1311230248.db2.gz MFJOOQNFQSRVMD-INIZCTEOSA-N 1 0 344.503 2.798 50 30 EFEARO C=CCOc1ccc(C[N@H+]2CCC[C@@H](C(N)=O)C2)c(OCC=C)c1 ZINC000055271163 214298824 /nfs/dbraw/zinc/29/88/24/214298824.db2.gz NCIVDVGFKUUIMY-MRXNPFEDSA-N 1 0 330.428 2.514 50 30 EFEARO CCNC(=[NH+]CC)S[C@H]1CC(=O)N(c2ccc(Cl)cc2)C1=O ZINC000100313855 219096650 /nfs/dbraw/zinc/09/66/50/219096650.db2.gz MBPUCDHIHDIIIU-LBPRGKRZSA-N 1 0 339.848 2.691 50 30 EFEARO C[C@H]1C(c2cccs2)[N+](=O)[C@@](C)(C(=O)c2ccc(F)cc2)N1O ZINC000004314803 210166993 /nfs/dbraw/zinc/16/69/93/210166993.db2.gz RDXSBVCCCKIEFV-QFYYESIMSA-N 1 0 334.372 2.879 50 30 EFEARO CN1C(=S)S[C@](C)([N+](=O)Cc2cccc([N+](=O)[O-])c2)C1(C)C ZINC000003668045 210072498 /nfs/dbraw/zinc/07/24/98/210072498.db2.gz JVHRRIFYMPBRGR-CIKBWMHTSA-N 1 0 339.442 2.982 50 30 EFEARO N#Cc1ccc(C(=O)NC[C@@H]2CC[N@H+](Cc3cccc(C#N)c3)C2)cc1 ZINC000067818442 215219827 /nfs/dbraw/zinc/21/98/27/215219827.db2.gz MMFYMZKSLDPIGD-IBGZPJMESA-N 1 0 344.418 2.682 50 30 EFEARO CCN(CC)C(=O)c1ccc[n+](CC(=O)Nc2ccc(Cl)cc2)c1 ZINC000001726172 209787240 /nfs/dbraw/zinc/78/72/40/209787240.db2.gz UOSHLFWAKYFKAS-UHFFFAOYSA-O 1 0 346.838 2.748 50 30 EFEARO N#Cc1c(N)nc2c(c1-c1ccc(-n3ccnc3)cc1)[C@H]1CC[C@@H](C2)[NH2+]1 ZINC000071614578 283077715 /nfs/dbraw/zinc/07/77/15/283077715.db2.gz QNIQCNYAIWKZRM-XJKSGUPXSA-N 1 0 342.406 2.737 50 30 EFEARO O=S(=O)(NN=C1CC[NH+](Cc2ccccc2)CC1)c1ccccc1 ZINC000036047004 213058259 /nfs/dbraw/zinc/05/82/59/213058259.db2.gz IPXBSGYUQQAOFN-UHFFFAOYSA-N 1 0 343.452 2.617 50 30 EFEARO Cc1ccccc1-c1nc(C#N)c(NC[C@H](C)N2CC[NH+](C)CC2)o1 ZINC000072238488 216077515 /nfs/dbraw/zinc/07/75/15/216077515.db2.gz FQZIOQNXUIFSPQ-HNNXBMFYSA-N 1 0 339.443 2.570 50 30 EFEARO COc1ccc(C[N+](=O)[C@@H]2N(C)C(=S)SC2(C)C)cc1OC ZINC000004785784 210278078 /nfs/dbraw/zinc/27/80/78/210278078.db2.gz UUCHRGQESIXBCZ-OLWAXZHHSA-N 1 0 340.470 2.701 50 30 EFEARO Cc1ccc(CN(CC[NH+](C)C)C(=O)Nc2ccc(C#N)nc2)s1 ZINC000299801767 258104728 /nfs/dbraw/zinc/10/47/28/258104728.db2.gz XNXQLLNIHVYEAA-UHFFFAOYSA-N 1 0 343.456 2.919 50 30 EFEARO C[C@@H]1C[N@H+](C)Cc2c1nc(N)c(C#N)c2-c1cnc(-c2ccco2)nc1 ZINC000072124118 274338536 /nfs/dbraw/zinc/33/85/36/274338536.db2.gz FBEVSWIKEGTTMG-LLVKDONJSA-N 1 0 346.394 2.801 50 30 EFEARO CC[N@@H+]1CCc2nc(N)c(C#N)c(-c3ccc(NC(C)=O)cc3)c2C1 ZINC000072130641 276236536 /nfs/dbraw/zinc/23/65/36/276236536.db2.gz BMGFEDZOLMXCAW-UHFFFAOYSA-N 1 0 335.411 2.539 50 30 EFEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[NH2+]CC(OC)OC)[C@H]3C[C@@H]12 ZINC000004028558 277812499 /nfs/dbraw/zinc/81/24/99/277812499.db2.gz QLQWTPOKMDDMPR-RUEZSYAVSA-N 1 0 337.460 2.509 50 30 biogenic EFEARO N#Cc1cccc(S(=O)(=O)N2CCCC[C@H]2CC[NH+]2CCCC2)c1 ZINC000077358269 303204793 /nfs/dbraw/zinc/20/47/93/303204793.db2.gz MPRKEUWYXRWZAH-KRWDZBQOSA-N 1 0 347.484 2.587 50 30 EFEARO CCOC(=O)C1CC[NH+](CCCCOc2ccc(C#N)cc2)CC1 ZINC000006701795 471560482 /nfs/dbraw/zinc/56/04/82/471560482.db2.gz ZMLFFBQTZBWQGI-UHFFFAOYSA-N 1 0 330.428 2.992 50 30 EFEARO CCOC(=O)C1CC[NH+](CCCCOc2ccccc2C#N)CC1 ZINC000006702661 471561019 /nfs/dbraw/zinc/56/10/19/471561019.db2.gz PAFIUGHZSCZZJC-UHFFFAOYSA-N 1 0 330.428 2.992 50 30 EFEARO C=CCn1nc(C(=O)N2CCCC2)c2c1CC[C@@H]([N@@H+](C)CC(C)C)C2 ZINC000014530494 471874140 /nfs/dbraw/zinc/87/41/40/471874140.db2.gz VYQQSCODYSQSGA-MRXNPFEDSA-N 1 0 344.503 2.750 50 30 EFEARO C=CC[N+](C)(C)CCOC(=O)C(O)(c1ccccc1)c1ccccc1 ZINC000067194139 472004497 /nfs/dbraw/zinc/00/44/97/472004497.db2.gz XVHJTOTUNNEYHO-UHFFFAOYSA-N 1 0 340.443 2.728 50 30 EFEARO C=CCC(=O)NC[C@H]1CC[N@@H+](Cc2ccc(C(F)(F)F)nc2)C1 ZINC000067673405 472068205 /nfs/dbraw/zinc/06/82/05/472068205.db2.gz NQMRULLKQKNMSC-CYBMUJFWSA-N 1 0 327.350 2.615 50 30 EFEARO COC(=O)c1ccc(-c2c(C#N)c(N)nc3c2[C@H]2CC[C@@H](C3)[N@@H+]2C)cc1 ZINC000067756975 472084577 /nfs/dbraw/zinc/08/45/77/472084577.db2.gz UPDXTQYJZANVIP-XJKSGUPXSA-N 1 0 348.406 2.680 50 30 EFEARO CN(C)c1ccc(-c2c(C#N)c(N)nc3c2[C@H]2CC[C@@H](C3)[N@@H+]2C)cc1 ZINC000067921150 472109904 /nfs/dbraw/zinc/10/99/04/472109904.db2.gz UVEXKDRABTUKJL-WMLDXEAASA-N 1 0 333.439 2.960 50 30 EFEARO C=CCC[C@H](C[N@H+](C)Cc1cccnc1)Oc1nccc(OC)n1 ZINC000067965972 472116898 /nfs/dbraw/zinc/11/68/98/472116898.db2.gz ZBBBSVKEFDVTGW-MRXNPFEDSA-N 1 0 328.416 2.726 50 30 EFEARO CCCCN1C[C@@]2(CCC[N@H+](Cc3cc(C#N)n(C)c3)C2)CCC1=O ZINC000077342505 472507298 /nfs/dbraw/zinc/50/72/98/472507298.db2.gz PPVWAKDZFDQCOP-FQEVSTJZSA-N 1 0 342.487 2.901 50 30 EFEARO Cc1c(-c2cnn(C)c2)nc(N)c(C#N)c1-c1cccc(C[NH+](C)C)c1 ZINC000071589495 472553735 /nfs/dbraw/zinc/55/37/35/472553735.db2.gz GMHNLSZIARKXTR-UHFFFAOYSA-N 1 0 346.438 2.973 50 30 EFEARO N#Cc1cccnc1NC[C@H]1CC[N@@H+](C[C@@H](O)c2cccc(F)c2)C1 ZINC000065531075 472967887 /nfs/dbraw/zinc/96/78/87/472967887.db2.gz QGKUBMGETATFFI-RDTXWAMCSA-N 1 0 340.402 2.560 50 30 EFEARO N#Cc1cccc(C(=O)NC[C@@H](c2ccoc2)N2CCSCC2)c1 ZINC000245015277 474569800 /nfs/dbraw/zinc/56/98/00/474569800.db2.gz LUCAEIUDFGQEGQ-KRWDZBQOSA-N 1 0 341.436 2.671 50 30 EFEARO CN(CCC[NH+]1CCCCCC1)C(=O)NCc1ccc(C#N)cc1 ZINC000534642483 478164762 /nfs/dbraw/zinc/16/47/62/478164762.db2.gz SKSSIIHDHBTJGB-UHFFFAOYSA-N 1 0 328.460 2.966 50 30 EFEARO C=C[C@@H]1CCN(C(=O)NC2CC[NH+](CCc3ccccc3)CC2)C1 ZINC000584897110 479275500 /nfs/dbraw/zinc/27/55/00/479275500.db2.gz UIWMZHILOGWGSN-QGZVFWFLSA-N 1 0 327.472 2.911 50 30 EFEARO C=CCN(Cc1cccc(OCC)c1)C(=O)[C@H]1CC[N@H+](CCOC)C1 ZINC000055405235 518784417 /nfs/dbraw/zinc/78/44/17/518784417.db2.gz NTTWDNFRCJLWQU-SFHVURJKSA-N 1 0 346.471 2.568 50 30 EFEARO C=CCN1C(=O)CC[C@@H]1CC[NH2+]Cc1cc2c(cc1Cl)OCO2 ZINC000015068261 518835418 /nfs/dbraw/zinc/83/54/18/518835418.db2.gz CKQPWWHXSLOMDV-CYBMUJFWSA-N 1 0 336.819 2.725 50 30 EFEARO C=CCn1cc(C[NH2+]CCc2nc(C)c3c(n2)CCCC3)c(C)n1 ZINC000055228214 519279826 /nfs/dbraw/zinc/27/98/26/519279826.db2.gz OEDPULRUWWLBSE-UHFFFAOYSA-N 1 0 325.460 2.687 50 30 EFEARO Cc1c(CCO)sc[n+]1CC(=O)O[C@@H]1C[C@@H](C)CC[C@@H]1C(C)C ZINC000001958154 525702218 /nfs/dbraw/zinc/70/22/18/525702218.db2.gz PXEDQFWOBVMMCP-NUEKZKHPSA-N 1 0 340.509 2.883 50 30 EFEARO C=CCn1ncc(C[N@@H+]2CCC[C@@H](c3nnc4ccccn43)C2)c1C ZINC000820505365 1264779739 /nfs/dbraw/zinc/77/97/39/1264779739.db2.gz UHJQONKUHOTIGC-MRXNPFEDSA-N 1 0 336.443 2.800 50 30 EFEARO OCC#Cc1csc(C[NH+]2CCC(O)(Cc3ccccc3)CC2)c1 ZINC000828644609 1267856145 /nfs/dbraw/zinc/85/61/45/1267856145.db2.gz LGESTVCWTBEBKT-UHFFFAOYSA-N 1 0 341.476 2.662 50 30 EFEARO C=CCn1nc(C(=O)N2CCCCC2)c2c1CC[C@@H]([NH2+]CC(C)C)C2 ZINC000014748335 1311233003 /nfs/dbraw/zinc/23/30/03/1311233003.db2.gz LLZXWLVGFNDFED-MRXNPFEDSA-N 1 0 344.503 2.798 50 30 EFEARO C=CCn1cc(CN(Cc2ccncc2)C2CC[NH+](C)CC2)cn1 ZINC001506405121 1405753171 /nfs/dbraw/zinc/75/31/71/1405753171.db2.gz LBZASCMIEHMUMY-UHFFFAOYSA-N 1 0 325.460 2.561 50 30 EFEARO C=CCn1cc(C[NH2+]Cc2ccccc2CN2CCCC2=O)c(C)n1 ZINC000055182883 214284371 /nfs/dbraw/zinc/28/43/71/214284371.db2.gz CZGCHXMFHJQOCM-UHFFFAOYSA-N 1 0 338.455 2.790 50 30 EFEARO C=CCc1cc(C[N@H+](C)C[C@@H](C)N2CCOCC2)ccc1OCC ZINC000055326254 214307396 /nfs/dbraw/zinc/30/73/96/214307396.db2.gz FDHRMSHUIADVNN-QGZVFWFLSA-N 1 0 332.488 2.966 50 30 EFEARO N#Cc1ccc(C[N@@H+]2CC[C@@H](c3ccc4c(c3)OCO4)[C@H](O)C2)cc1 ZINC000067804908 215217005 /nfs/dbraw/zinc/21/70/05/215217005.db2.gz LYBJQPOXODZQOP-ZWKOTPCHSA-N 1 0 336.391 2.637 50 30 EFEARO CCn1cc(-c2c(C#N)c(N)nc3c2C[N@@H+](C(C)C)CC3)cc1C#N ZINC000072135633 216024404 /nfs/dbraw/zinc/02/44/04/216024404.db2.gz HTGQFZDIFIGPFT-UHFFFAOYSA-N 1 0 334.427 2.662 50 30 EFEARO C[C@H]1CCCC[N@@H+]1C1CN(CCCC(=O)Nc2ccc(C#N)cc2)C1 ZINC000244874158 243090459 /nfs/dbraw/zinc/09/04/59/243090459.db2.gz WVOBHLWTYCYUMC-INIZCTEOSA-N 1 0 340.471 2.836 50 30 EFEARO Cc1nc(OCC[NH+]2CCCCC2)c(C#N)c2c1COC(C)(C)C2 ZINC000012324208 211347459 /nfs/dbraw/zinc/34/74/59/211347459.db2.gz OFZSIMSOXRFMEH-UHFFFAOYSA-N 1 0 329.444 2.978 50 30 EFEARO C=CCN1CC2(CCC1=O)CC[NH+](Cc1ccc3c(c1)OCO3)CC2 ZINC000091411677 218001980 /nfs/dbraw/zinc/00/19/80/218001980.db2.gz QHWKKSNJJRPUPZ-UHFFFAOYSA-N 1 0 342.439 2.806 50 30 EFEARO C=CC[C@@]1(CO)CCCN(C(=O)C2CC[NH+](Cc3ccco3)CC2)C1 ZINC000091461661 218010449 /nfs/dbraw/zinc/01/04/49/218010449.db2.gz FIEDGGFMFMFSPC-HXUWFJFHSA-N 1 0 346.471 2.669 50 30 EFEARO CC/[NH+]=C1/S[C@H](CS(=O)(=O)c2ccccc2)CN1C(C)C ZINC000004760210 210272773 /nfs/dbraw/zinc/27/27/73/210272773.db2.gz XQQWBSGOJUMBRW-ZGTROFRASA-N 1 0 326.487 2.662 50 30 EFEARO C=CCN1CC2(CCC1=O)CC[NH+](Cc1ccc(OC)c(O)c1)CC2 ZINC000091575509 258014665 /nfs/dbraw/zinc/01/46/65/258014665.db2.gz NQLJSDFLJZBLMW-UHFFFAOYSA-N 1 0 344.455 2.791 50 30 EFEARO COc1cc(C=NNNc2nc(C)cc(C)[nH+]2)ccc1OC(F)F ZINC000170621881 533480755 /nfs/dbraw/zinc/48/07/55/533480755.db2.gz NNTPGSALLKMAAL-QGMBQPNBSA-N 1 0 337.330 2.654 50 30 EFEARO COc1c(F)cc(-c2c(C#N)c(N)nc3c2C[C@H]([NH3+])CC3)cc1Cl ZINC000071760142 277789255 /nfs/dbraw/zinc/78/92/55/277789255.db2.gz ZQCVKPUVCITLRZ-SECBINFHSA-N 1 0 346.793 2.820 50 30 EFEARO [O-]C(Nc1cn(CCc2ccc(O)cc2)n[o+]1)=[NH+]c1ccccc1 ZINC000138772619 473223948 /nfs/dbraw/zinc/22/39/48/473223948.db2.gz JCMTVHODDLDLFL-UHFFFAOYSA-O 1 0 325.348 2.568 50 30 EFEARO COCC[NH2+][C@H](c1ccc(C#N)cc1)[C@@H]1CCN(CCC(C)C)C1=O ZINC000096663714 472392782 /nfs/dbraw/zinc/39/27/82/472392782.db2.gz BCJJUEGTZSNFGT-RBUKOAKNSA-N 1 0 343.471 2.730 50 30 EFEARO Cc1c(C[N@@H+]2CCCC[C@H]2CCN2CCCC2=O)cc(C#N)n1C ZINC000077343509 472507192 /nfs/dbraw/zinc/50/71/92/472507192.db2.gz OMOHFSRIAAUTIR-KRWDZBQOSA-N 1 0 328.460 2.572 50 30 EFEARO C[N@H+]1[C@@H]2CC[C@H]1Cc1nc(N)c(C#N)c(-c3ccc(-c4cc[nH]n4)o3)c12 ZINC000071405687 472550302 /nfs/dbraw/zinc/55/03/02/472550302.db2.gz LRLWTJYPXWSLJA-IINYFYTJSA-N 1 0 346.394 2.877 50 30 EFEARO CCCCCCC[NH+]1CCN(c2ncnc3c2c(C)nn3C)CC1 ZINC000102705700 472589952 /nfs/dbraw/zinc/58/99/52/472589952.db2.gz WYVVZIIWOBSDAL-UHFFFAOYSA-N 1 0 330.480 2.764 50 30 EFEARO C[C@H]1C[N@H+](C)Cc2c1nc(N)c(C#N)c2-c1cnc(-c2ccco2)nc1 ZINC000072124119 472631253 /nfs/dbraw/zinc/63/12/53/472631253.db2.gz FBEVSWIKEGTTMG-NSHDSACASA-N 1 0 346.394 2.801 50 30 EFEARO C=CCc1c(C)[nH+]c(N)nc1N1CCC(CCn2ccnc2C)CC1 ZINC000091325358 472757099 /nfs/dbraw/zinc/75/70/99/472757099.db2.gz USGZOZXHAUBXST-UHFFFAOYSA-N 1 0 340.475 2.907 50 30 EFEARO C=CCc1ccccc1OC[C@@H](O)C[NH+]1CCC(c2cn[nH]c2)CC1 ZINC000065464280 472948232 /nfs/dbraw/zinc/94/82/32/472948232.db2.gz RGRSMCYGKUBAFB-IBGZPJMESA-N 1 0 341.455 2.758 50 30 EFEARO N#Cc1ccc(NC[C@H]2CC[N@@H+](C[C@H](O)c3cccc(F)c3)C2)nc1 ZINC000065496604 472956711 /nfs/dbraw/zinc/95/67/11/472956711.db2.gz FINNZIGBMIQRMS-QAPCUYQASA-N 1 0 340.402 2.560 50 30 EFEARO N#Cc1ccc(NC[C@H]2CC[N@H+](CCOc3ccccc3C#N)C2)nc1 ZINC000065502570 472958325 /nfs/dbraw/zinc/95/83/25/472958325.db2.gz FVUCBJVDWUWWGA-QGZVFWFLSA-N 1 0 347.422 2.638 50 30 EFEARO C=CCc1c(C)[nH+]c(N)nc1NCCc1noc(C2CCCC2)n1 ZINC000095359888 473191135 /nfs/dbraw/zinc/19/11/35/473191135.db2.gz QNYACAYUKYGBSZ-UHFFFAOYSA-N 1 0 328.420 2.791 50 30 EFEARO C[N@@H+]1CCC[C@@H]1CCNC(=O)c1ccc(-c2cc(C#N)ccn2)cc1 ZINC000426628260 477729130 /nfs/dbraw/zinc/72/91/30/477729130.db2.gz NFHXDLQCTYKUNV-GOSISDBHSA-N 1 0 334.423 2.834 50 30 EFEARO CC(C)[C@@H](CNC(=O)N1CCC(C#N)(c2ccccc2)CC1)[NH+](C)C ZINC000534655271 478167784 /nfs/dbraw/zinc/16/77/84/478167784.db2.gz SCDPYZAEMXARTJ-GOSISDBHSA-N 1 0 342.487 2.840 50 30 EFEARO CCC[N@@H+]1CC[C@H](NC(=O)N2CCC(C#N)(c3ccccc3)CC2)C1 ZINC000584892174 479273201 /nfs/dbraw/zinc/27/32/01/479273201.db2.gz OMMAZGAAGIQHIW-SFHVURJKSA-N 1 0 340.471 2.738 50 30 EFEARO C=CC[N+]1(C[C@H](O)COc2cccc3ccccc32)CCOCC1 ZINC000000309670 519121467 /nfs/dbraw/zinc/12/14/67/519121467.db2.gz ZZNWPGORMLZVBP-SFHVURJKSA-N 1 0 328.432 2.613 50 30 EFEARO C=CCn1c(SCc2csc(C)n2)nnc1C1CC[NH2+]CC1 ZINC000426361873 534443910 /nfs/dbraw/zinc/44/39/10/534443910.db2.gz BPXRSJGZXCUXGW-UHFFFAOYSA-N 1 0 335.502 2.988 50 30 EFEARO CC[NH+](CC)CCOC(=O)c1ccc(Nc2csc(=O)[nH]2)cc1 ZINC000001780125 520692779 /nfs/dbraw/zinc/69/27/79/520692779.db2.gz LEOZECZIPQDTBB-UHFFFAOYSA-N 1 0 335.429 2.672 50 30 EFEARO Cc1ccc(CC(=O)ONC(=[NH2+])Cc2ccc([N+](=O)[O-])cc2)cc1 ZINC000004986183 524277339 /nfs/dbraw/zinc/27/73/39/524277339.db2.gz XXHQKAQYPCUYER-UHFFFAOYSA-N 1 0 327.340 2.504 50 30 EFEARO [NH2+]=C(Cc1ccc(Cl)cc1)NOC(=O)Cc1ccc([N+](=O)[O-])cc1 ZINC000018276255 526813789 /nfs/dbraw/zinc/81/37/89/526813789.db2.gz TUGOZMRZIJMWAB-UHFFFAOYSA-N 1 0 347.758 2.849 50 30 EFEARO O=C(C[n+]1ccc(C(=O)c2ccccc2)cc1)c1cccc([N+](=O)[O-])c1 ZINC000005899752 527196475 /nfs/dbraw/zinc/19/64/75/527196475.db2.gz LQIPFWBLZIJBMO-UHFFFAOYSA-N 1 0 347.350 2.996 50 30 EFEARO C[N@@H+]1CCC[C@@H]1CCNC(=O)c1cccc(-c2cccc(C#N)n2)c1 ZINC000426392745 536370656 /nfs/dbraw/zinc/37/06/56/536370656.db2.gz IARTVZLFXWCBCV-GOSISDBHSA-N 1 0 334.423 2.834 50 30 EFEARO CN(CC[NH+]1CCCCCC1)C(=O)c1cccc(C#CC(C)(C)O)c1 ZINC000952977325 1284952071 /nfs/dbraw/zinc/95/20/71/1284952071.db2.gz QBBZAUBLJBMBNM-UHFFFAOYSA-N 1 0 342.483 2.757 50 30 EFEARO CN(Cc1cc(C#CCO)cs1)Cc1nc2cc(F)ccc2[nH]1 ZINC000952988701 1284989619 /nfs/dbraw/zinc/98/96/19/1284989619.db2.gz RQHBFSAWKRIYKS-UHFFFAOYSA-N 1 0 329.400 2.739 50 30 EFEARO C=CCOc1ccc(C(=O)N2CC[N@@H+]3CCC[C@@H]3C2)cc1OCC ZINC000055195964 214286923 /nfs/dbraw/zinc/28/69/23/214286923.db2.gz YVICVJFEYQGCCZ-MRXNPFEDSA-N 1 0 330.428 2.570 50 30 EFEARO C=C(C)COc1ccc(C(=O)N(CCOC)C2CC[NH+](C)CC2)cc1 ZINC000055359398 214311927 /nfs/dbraw/zinc/31/19/27/214311927.db2.gz OWKOJQRKBNBSAK-UHFFFAOYSA-N 1 0 346.471 2.824 50 30 EFEARO CCCCCCC[C@@]1(C(=O)OCC)C[C@@H](CSC(N)=[NH2+])OC1=O ZINC000033358356 202260101 /nfs/dbraw/zinc/26/01/01/202260101.db2.gz ABCDBOKKOWMMLP-LRDDRELGSA-N 1 0 344.477 2.839 50 30 EFEARO CCC#CC[N@@H+]1CCC[C@@]2(CCC(=O)N(Cc3ccccn3)C2)C1 ZINC000072476825 216253889 /nfs/dbraw/zinc/25/38/89/216253889.db2.gz NLDSLSGHEBQOQP-HXUWFJFHSA-N 1 0 325.456 2.700 50 30 EFEARO COc1ccc(CC[N@@H+]2CC[C@@H](CNc3ccc(C#N)cn3)C2)cc1 ZINC000065531125 201156382 /nfs/dbraw/zinc/15/63/82/201156382.db2.gz JOXQDEXFDXZYRC-SFHVURJKSA-N 1 0 336.439 2.938 50 30 EFEARO CN1C(=S)S[C@@](C)([N+](=O)Cc2cccc([N+](=O)[O-])c2)C1(C)C ZINC000003668043 201579463 /nfs/dbraw/zinc/57/94/63/201579463.db2.gz JVHRRIFYMPBRGR-SLVCOGOPSA-N 1 0 339.442 2.982 50 30 EFEARO N#Cc1ccccc1C(=O)N1CC[NH+]([C@@H]2CCc3ccccc3C2)CC1 ZINC000072163454 203177281 /nfs/dbraw/zinc/17/72/81/203177281.db2.gz DVSINIXDTSBOSP-HXUWFJFHSA-N 1 0 345.446 2.874 50 30 EFEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[NH+]4CCN(CC)CC4)[C@H]3C[C@H]12 ZINC000020112143 212103447 /nfs/dbraw/zinc/10/34/47/212103447.db2.gz IRYDAUQTHJLBSW-DRJBRKBZSA-N 1 0 346.515 2.938 50 30 biogenic EFEARO Cc1c(C[N@H+]2CCCC[C@H]2CCc2nccn2C)cc(C#N)n1C ZINC000077406866 203385942 /nfs/dbraw/zinc/38/59/42/203385942.db2.gz AQSVCQMTTAXKES-KRWDZBQOSA-N 1 0 325.460 2.926 50 30 EFEARO OCC[C@@H]1CN(CC#Cc2ccccc2)CC[N@@H+]1Cc1ccccc1 ZINC000019792644 212068184 /nfs/dbraw/zinc/06/81/84/212068184.db2.gz LVWGNTUWXDDFBC-JOCHJYFZSA-N 1 0 334.463 2.607 50 30 EFEARO C=CCOc1ccccc1CN1CC[N@@H+](CC(C)C)[C@@H](CCO)C1 ZINC000019790955 212067649 /nfs/dbraw/zinc/06/76/49/212067649.db2.gz ITDTVNOGAXKMDY-IBGZPJMESA-N 1 0 332.488 2.776 50 30 EFEARO CCNC(=[NH+]CC)S[C@H]1CC(=O)N(c2cccc(Cl)c2)C1=O ZINC000095532301 203760123 /nfs/dbraw/zinc/76/01/23/203760123.db2.gz KVZNZPAIRBYLEN-LBPRGKRZSA-N 1 0 339.848 2.691 50 30 EFEARO C=CC[C@]1(CO)CCCN(C(=O)C2CC[NH+](Cc3ccco3)CC2)C1 ZINC000091461660 218010266 /nfs/dbraw/zinc/01/02/66/218010266.db2.gz FIEDGGFMFMFSPC-FQEVSTJZSA-N 1 0 346.471 2.669 50 30 EFEARO C=CC[C@@]1(CO)CCC[N@@H+](Cc2cc(C(N)=O)oc2C(C)(C)C)C1 ZINC000091829193 218071754 /nfs/dbraw/zinc/07/17/54/218071754.db2.gz KYNJFMBWALAQIT-LJQANCHMSA-N 1 0 334.460 2.827 50 30 EFEARO C=CCOc1c(I)cc(C[NH2+]CC)cc1OC ZINC000004856383 210302328 /nfs/dbraw/zinc/30/23/28/210302328.db2.gz IQNJDOPSAGTOPN-UHFFFAOYSA-N 1 0 347.196 2.974 50 30 EFEARO C[N@@H+]1CC[C@@](C)(CNC(=O)N2CCC(C#N)(c3ccccc3)CC2)C1 ZINC000426699938 257958269 /nfs/dbraw/zinc/95/82/69/257958269.db2.gz MDMDGDJZMVGUGU-IBGZPJMESA-N 1 0 340.471 2.595 50 30 EFEARO C=CCN(Cc1ccccc1C)C(=O)CC[C@H](C)[NH+]1CCN(C)CC1 ZINC000055053429 258014876 /nfs/dbraw/zinc/01/48/76/258014876.db2.gz MTCAQMWBMZIERQ-IBGZPJMESA-N 1 0 343.515 2.926 50 30 EFEARO C=CCN(Cc1nc(-c2ccccc2)no1)C(=O)CC1=CC[NH2+]CC1 ZINC000055053478 258014906 /nfs/dbraw/zinc/01/49/06/258014906.db2.gz MKUFISYNCFJRHL-UHFFFAOYSA-N 1 0 338.411 2.561 50 30 EFEARO C[NH+]1CCN(c2c3c(c(C#N)c4nc5ccccc5n42)CCC3)CC1 ZINC000000135264 273899259 /nfs/dbraw/zinc/89/92/59/273899259.db2.gz GHWWPKGEXYATFJ-UHFFFAOYSA-N 1 0 331.423 2.600 50 30 EFEARO CC(=O)[C@@]1(C)N(O)C(C)(C)C(c2ccc(Br)cc2)[N+]1=O ZINC000002955112 275800803 /nfs/dbraw/zinc/80/08/03/275800803.db2.gz DILPOLPFPWHAPD-CQSZACIVSA-N 1 0 341.205 2.537 50 30 EFEARO Cc1ccc2ncccc2c1-c1c(C#N)c(N)nc2c1C[C@H]([NH3+])CC2 ZINC000071764771 301931230 /nfs/dbraw/zinc/93/12/30/301931230.db2.gz QIEQDOKBBJMEGB-GFCCVEGCSA-N 1 0 329.407 2.875 50 30 EFEARO CCO[C@H]1C[N@H+](C)C[C@@H]1NC(=O)Nc1ccc(C#N)c2ccccc12 ZINC000095498103 473213086 /nfs/dbraw/zinc/21/30/86/473213086.db2.gz BRCWQUNGYGNDBQ-ROUUACIJSA-N 1 0 338.411 2.552 50 30 EFEARO [NH2+]=C(Nc1ccccc1)S[C@@H]1CC(=O)N(c2ccc(F)cc2)C1=O ZINC000096316573 473374833 /nfs/dbraw/zinc/37/48/33/473374833.db2.gz ANVRIWSJMGQPAF-CQSZACIVSA-N 1 0 343.383 2.837 50 30 EFEARO COc1cc(C#N)c(NC(=O)C[N@H+](C)C2CCCCC2)cc1OC ZINC000001425569 471391182 /nfs/dbraw/zinc/39/11/82/471391182.db2.gz PGAIYGYKIWKRPS-UHFFFAOYSA-N 1 0 331.416 2.778 50 30 EFEARO COc1ccc(C(=O)C[n+]2ccc3c(c2)nnn3-c2ccccc2)cc1 ZINC000001777487 471397917 /nfs/dbraw/zinc/39/79/17/471397917.db2.gz HIHYKKFLYRHNEH-UHFFFAOYSA-N 1 0 345.382 2.600 50 30 EFEARO C=CCc1cccc2cc(C(=O)NCC[NH+](CC)CC)c(=O)oc21 ZINC000004247175 471462352 /nfs/dbraw/zinc/46/23/52/471462352.db2.gz CULDMQVPAABBHP-UHFFFAOYSA-N 1 0 328.412 2.593 50 30 EFEARO COc1ccc(C(=O)[C@@]2(C)N(O)[C@@H](C)C(c3cccs3)[N+]2=O)cc1 ZINC000004314844 471462789 /nfs/dbraw/zinc/46/27/89/471462789.db2.gz TUHVFKNTNUSOMW-GTNSWQLSSA-N 1 0 346.408 2.749 50 30 EFEARO CN1C(=S)S[C@@H]([N+](=O)C=CCc2ccc([N+](=O)[O-])o2)C1(C)C ZINC000004785529 471475478 /nfs/dbraw/zinc/47/54/78/471475478.db2.gz ZBCYQLXJWJSPLI-SUBRXADHSA-N 1 0 341.414 2.850 50 30 EFEARO CCCCc1nc(N2CC[NH2+]CC2)c(C#N)c2c1COC(C)(C)C2 ZINC000005737523 471519090 /nfs/dbraw/zinc/51/90/90/471519090.db2.gz OXKQCWVSBWLYDI-UHFFFAOYSA-N 1 0 328.460 2.557 50 30 EFEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](C[NH2+]CC(OC)OC)[C@H]3C[C@@H]12 ZINC000012659874 471789238 /nfs/dbraw/zinc/78/92/38/471789238.db2.gz QLQWTPOKMDDMPR-LAIHZFQQSA-N 1 0 337.460 2.509 50 30 biogenic EFEARO COc1ccc(C(=[NH2+])NOC(=O)c2ccc(Br)o2)cc1 ZINC000018093490 471969319 /nfs/dbraw/zinc/96/93/19/471969319.db2.gz IUSGIIRBRWBFSI-UHFFFAOYSA-N 1 0 339.145 2.528 50 30 EFEARO COCC[NH+]1CCC(c2c(C#N)c(N)nc3c2CCCCC3)CC1 ZINC000067820238 472093957 /nfs/dbraw/zinc/09/39/57/472093957.db2.gz LHPBQQDBPVNPNW-UHFFFAOYSA-N 1 0 328.460 2.630 50 30 EFEARO N#Cc1cccc(C[N@@H+]2CC[C@@H](c3ccc4c(c3)OCO4)[C@H](O)C2)c1 ZINC000067956101 472115581 /nfs/dbraw/zinc/11/55/81/472115581.db2.gz NSOCGPXNQBIRDG-ZWKOTPCHSA-N 1 0 336.391 2.637 50 30 EFEARO Cc1cc(/[NH+]=C/N2CCN(C)CC2)n2c3ccccc3nc2c1C#N ZINC000097944941 472510579 /nfs/dbraw/zinc/51/05/79/472510579.db2.gz KAZKACBHYUXCST-FYJGNVAPSA-N 1 0 332.411 2.575 50 30 EFEARO N#Cc1cccc(C(=O)N2C[C@H]3CC[C@@H]2C[N@H+](Cc2ccccn2)C3)c1 ZINC000091327173 472757365 /nfs/dbraw/zinc/75/73/65/472757365.db2.gz GAVQEKKNPMBTAX-FXAWDEMLSA-N 1 0 346.434 2.690 50 30 EFEARO N#Cc1cccc(C[N@@H+]2C[C@H]3CC[C@@H]2CN(C(=O)c2cccnc2)C3)c1 ZINC000091770128 472805319 /nfs/dbraw/zinc/80/53/19/472805319.db2.gz FVYDEXHZFQJTGK-UYAOXDASSA-N 1 0 346.434 2.690 50 30 EFEARO C=C(C)COc1ccccc1C[NH2+]CCNC(=O)c1cccnc1 ZINC000065371934 472927864 /nfs/dbraw/zinc/92/78/64/472927864.db2.gz UJGACDMIFDMVTN-UHFFFAOYSA-N 1 0 325.412 2.556 50 30 EFEARO C=CCn1ncc(C[N@@H+]2CC[C@@H](c3ccc(F)cc3)[C@H](O)C2)c1C ZINC000065531116 472968505 /nfs/dbraw/zinc/96/85/05/472968505.db2.gz MYZGNXBLELTDOB-RBUKOAKNSA-N 1 0 329.419 2.867 50 30 EFEARO CC(C)[C@H](CNC(=O)N1CCC(C#N)(c2ccccc2)CC1)[NH+](C)C ZINC000534655272 478166817 /nfs/dbraw/zinc/16/68/17/478166817.db2.gz SCDPYZAEMXARTJ-SFHVURJKSA-N 1 0 342.487 2.840 50 30 EFEARO C=CCN1CCC[C@H]1C(=O)NC1(C[NH+]2CCCCC2)CCCCC1 ZINC000584889837 479273455 /nfs/dbraw/zinc/27/34/55/479273455.db2.gz YUPZBOQOXASRMX-SFHVURJKSA-N 1 0 333.520 2.942 50 30 EFEARO COc1ccc(C(=[NH2+])NOC(=O)CCCOc2ccccc2)cc1 ZINC000004685130 523366213 /nfs/dbraw/zinc/36/62/13/523366213.db2.gz WSKVETZRMUUNAK-UHFFFAOYSA-N 1 0 328.368 2.718 50 30 EFEARO COc1ccc(C(=[NH2+])NOC(=O)COc2ccc(C)cc2C)cc1 ZINC000005047941 523367214 /nfs/dbraw/zinc/36/72/14/523367214.db2.gz WGROKIZFKONHDY-UHFFFAOYSA-N 1 0 328.368 2.555 50 30 EFEARO COc1ccc(O[C@@H](C)C(=O)ONC(=[NH2+])c2ccc(C)cc2)cc1 ZINC000004685139 524980489 /nfs/dbraw/zinc/98/04/89/524980489.db2.gz LYMSSRPIMDOJKW-ZDUSSCGKSA-N 1 0 328.368 2.635 50 30 EFEARO CC(C)[C@@H](CNC(=O)c1cccc(C#CC(C)(C)O)c1)[NH+]1CCCC1 ZINC000670469961 547495542 /nfs/dbraw/zinc/49/55/42/547495542.db2.gz MGUVUCPCJSHCHK-LJQANCHMSA-N 1 0 342.483 2.659 50 30 EFEARO OCC#Cc1csc(C[NH+]2CCC(OCc3cccnc3)CC2)c1 ZINC000828644597 1267856010 /nfs/dbraw/zinc/85/60/10/1267856010.db2.gz JNHADUVXHRZLJC-UHFFFAOYSA-N 1 0 342.464 2.668 50 30 EFEARO OCC#Cc1csc(C[NH+]2CCC(OCc3ccccn3)CC2)c1 ZINC000828644576 1267856694 /nfs/dbraw/zinc/85/66/94/1267856694.db2.gz GDRMYRGHNQHXQA-UHFFFAOYSA-N 1 0 342.464 2.668 50 30 EFEARO C=CCn1nc(C(=O)N2CCCC2)c2c1CC[C@H]([NH2+]CCC(C)C)C2 ZINC000014543675 1311160793 /nfs/dbraw/zinc/16/07/93/1311160793.db2.gz NIEFFTHNBLMUGY-INIZCTEOSA-N 1 0 344.503 2.798 50 30 EFEARO C=CCn1nc(C(=O)N2CCCC2)c2c1CC[C@@H]([NH2+]CCC(C)C)C2 ZINC000014543673 1311160807 /nfs/dbraw/zinc/16/08/07/1311160807.db2.gz NIEFFTHNBLMUGY-MRXNPFEDSA-N 1 0 344.503 2.798 50 30 EFEARO CN(CC[N@H+](C)C1CCCC1)C(=O)c1cccc(C#CC(C)(C)O)c1 ZINC001506397129 1405750042 /nfs/dbraw/zinc/75/00/42/1405750042.db2.gz ZCVQDQBUTLOUOT-UHFFFAOYSA-N 1 0 342.483 2.755 50 30 EFEARO C[C@H](CN(C)C(=O)c1cccc(C#CC(C)(C)O)c1)C[NH+]1CCCC1 ZINC001506406120 1405754180 /nfs/dbraw/zinc/75/41/80/1405754180.db2.gz MMQIRAGWYQBGQT-QGZVFWFLSA-N 1 0 342.483 2.613 50 30 EFEARO N#Cc1cnc(NCC[C@H]2CCCC[N@@H+]2Cc2ccccc2)nc1N ZINC001506409102 1405755237 /nfs/dbraw/zinc/75/52/37/1405755237.db2.gz OEIFMQXDLFLVIJ-QGZVFWFLSA-N 1 0 336.443 2.787 50 30 EFEARO CC(C)(O)C#Cc1ccc(C[NH2+]CCCc2csc(N)n2)cc1 ZINC001506419686 1405761089 /nfs/dbraw/zinc/76/10/89/1405761089.db2.gz IPGPMVUDLFLNOI-UHFFFAOYSA-N 1 0 329.469 2.570 50 30 EFEARO Cc1ccc(CN2CCN(CC#Cc3ccccc3)C[C@H]2CCO)o1 ZINC000104499463 715649880 /nfs/dbraw/zinc/64/98/80/715649880.db2.gz AQXOOBWCBMAATG-HXUWFJFHSA-N 1 0 338.451 2.508 50 30 EFEARO C=CCOc1ccc(C[N@H+]2CCC[C@H](C(N)=O)C2)c(OCC=C)c1 ZINC000055271161 214299786 /nfs/dbraw/zinc/29/97/86/214299786.db2.gz NCIVDVGFKUUIMY-INIZCTEOSA-N 1 0 330.428 2.514 50 30 EFEARO C=C(C)COc1ccc(C[N@H+](CC)[C@H]2COC[C@@H]2O)cc1OCC ZINC000055401167 214318393 /nfs/dbraw/zinc/31/83/93/214318393.db2.gz HFGSZCAUXJKWAS-IRXDYDNUSA-N 1 0 335.444 2.622 50 30 EFEARO N#Cc1ccccc1C(=O)NC[C@@H]1CC[N@@H+](Cc2ccccc2F)C1 ZINC000067695714 215188317 /nfs/dbraw/zinc/18/83/17/215188317.db2.gz YIPRSNXZRFBFKU-HNNXBMFYSA-N 1 0 337.398 2.949 50 30 EFEARO N#Cc1ccc(C(=O)NC[C@@H]2CC[N@@H+](Cc3cccc(O)c3)C2)cc1 ZINC000067833686 215224643 /nfs/dbraw/zinc/22/46/43/215224643.db2.gz BSUFUMMDKPAHGQ-KRWDZBQOSA-N 1 0 335.407 2.516 50 30 EFEARO CC[NH+](CC)Cc1cnc2c(C(=O)Nc3cccc(C#N)c3)cnn2c1 ZINC000067956244 215260952 /nfs/dbraw/zinc/26/09/52/215260952.db2.gz QVDZFEMEYRXETO-UHFFFAOYSA-N 1 0 348.410 2.695 50 30 EFEARO CCn1cc(CN(Cc2cccnc2)C2CC[NH+](C)CC2)cc1C#N ZINC000072156818 216047113 /nfs/dbraw/zinc/04/71/13/216047113.db2.gz GQLGFPMXWNYUHC-UHFFFAOYSA-N 1 0 337.471 2.871 50 30 EFEARO C[NH+](C)C[C@@]1(O)CCCN(Cc2ccc(-c3ccccc3C#N)o2)C1 ZINC000072453905 216241672 /nfs/dbraw/zinc/24/16/72/216241672.db2.gz CYFHHUWLXXYBQU-FQEVSTJZSA-N 1 0 339.439 2.707 50 30 EFEARO C[N@@H+]1CCN(Cc2ccccc2C#Cc2ccccc2)C[C@@H]1CCO ZINC000020540609 212145603 /nfs/dbraw/zinc/14/56/03/212145603.db2.gz XPFNDXNYPUZTHQ-QFIPXVFZSA-N 1 0 334.463 2.585 50 30 EFEARO C[NH+]1CCN(CC#CCC(O)(c2ccccc2)c2ccccc2)CC1 ZINC000019367087 212022801 /nfs/dbraw/zinc/02/28/01/212022801.db2.gz QOENIORVGPYPHX-UHFFFAOYSA-N 1 0 334.463 2.563 50 30 EFEARO C=C(C)CN(C)c1ccc(C(=O)NCC[C@@H]2CCCC[N@@H+]2C)cn1 ZINC000011956703 211274162 /nfs/dbraw/zinc/27/41/62/211274162.db2.gz ZFZZEYARURHIHH-KRWDZBQOSA-N 1 0 330.476 2.698 50 30 EFEARO N#Cc1ccc(C[N@H+]2C[C@H]3CC[C@@H](C2)C(=O)N3Cc2ccccn2)cc1 ZINC000091792864 218066587 /nfs/dbraw/zinc/06/65/87/218066587.db2.gz LBRLPRWPCAFUKS-AZUAARDMSA-N 1 0 346.434 2.576 50 30 EFEARO Cc1[nH]c(CN2C[C@H]3CC[C@@H]2C[N@H+](Cc2cccnc2)C3)cc1C#N ZINC000095381510 218313913 /nfs/dbraw/zinc/31/39/13/218313913.db2.gz LSORWGQSGCPXIN-FXAWDEMLSA-N 1 0 335.455 2.686 50 30 EFEARO N#Cc1ccc(C(=O)N2C[C@H]3CC[C@@H]2C[N@H+](Cc2ccccc2)C3)cn1 ZINC000095381959 218314916 /nfs/dbraw/zinc/31/49/16/218314916.db2.gz LZNXRFVGRWFENA-FXAWDEMLSA-N 1 0 346.434 2.690 50 30 EFEARO C=CCc1c(C)[nH+]c(N)nc1N(C)Cc1noc(C2CCCC2)n1 ZINC000095375922 218308843 /nfs/dbraw/zinc/30/88/43/218308843.db2.gz KBIFDOOLEHNCOT-UHFFFAOYSA-N 1 0 328.420 2.773 50 30 EFEARO C[NH+]1CCN(c2ccccc2NC(=O)c2ccc(C#N)cc2F)CC1 ZINC000005050480 210376285 /nfs/dbraw/zinc/37/62/85/210376285.db2.gz ZSSAZDHDTHECLA-UHFFFAOYSA-N 1 0 338.386 2.701 50 30 EFEARO Cc1cc(C)c(C#N)c(-c2ccc(C(=O)N3CCC([NH3+])CC3)cc2)n1 ZINC000426618619 257960627 /nfs/dbraw/zinc/96/06/27/257960627.db2.gz YZXGDWRSKMHFJB-UHFFFAOYSA-N 1 0 334.423 2.800 50 30 EFEARO C=CCn1c(SCc2cc(CC)no2)nnc1C1CC[NH2+]CC1 ZINC000426582756 257962539 /nfs/dbraw/zinc/96/25/39/257962539.db2.gz FSIWNTOKUUQSTL-UHFFFAOYSA-N 1 0 333.461 2.774 50 30 EFEARO Cc1ccc(NC(=O)NC2CC[NH+](C[C@@H]3CCCO3)CC2)cc1C#N ZINC000299761724 258078756 /nfs/dbraw/zinc/07/87/56/258078756.db2.gz NFAIFDAAULARAO-SFHVURJKSA-N 1 0 342.443 2.632 50 30 EFEARO COc1cccc2c1OCCC[N@H+](Cc1cc(C#CCO)cs1)C2 ZINC000065456268 278039087 /nfs/dbraw/zinc/03/90/87/278039087.db2.gz DZHZXEZDWNMQDQ-UHFFFAOYSA-N 1 0 343.448 2.885 50 30 EFEARO C[NH+]1CCN(CC#CC[C@](O)(c2ccccc2)C2CCCC2)CC1 ZINC000019367853 290038732 /nfs/dbraw/zinc/03/87/32/290038732.db2.gz MJEVIEFAJIJTHP-NRFANRHFSA-N 1 0 326.484 2.705 50 30 EFEARO CCCn1c(N)[n+](CC(=O)c2cccc([N+](=O)[O-])c2)c2ccccc21 ZINC000003121453 471433110 /nfs/dbraw/zinc/43/31/10/471433110.db2.gz YRFZXRKKPKDGBR-UHFFFAOYSA-O 1 0 339.375 2.712 50 30 EFEARO N#Cc1ccc(C(=O)C[n+]2ccc(C(=O)c3ccccc3)cc2)cc1 ZINC000005899738 471525403 /nfs/dbraw/zinc/52/54/03/471525403.db2.gz FFRMGLMSPOXLKG-UHFFFAOYSA-N 1 0 327.363 2.960 50 30 EFEARO CCOC(=O)[C@@H]1CCC[N@H+](CCCCOc2ccc(C#N)cc2)C1 ZINC000006703425 471562316 /nfs/dbraw/zinc/56/23/16/471562316.db2.gz XBPUOBZHEIYJBR-QGZVFWFLSA-N 1 0 330.428 2.992 50 30 EFEARO C=C(Cl)Cn1c2cc(OC)c(OC)cc2cc(C[NH2+]CC)c1=O ZINC000014971568 471884015 /nfs/dbraw/zinc/88/40/15/471884015.db2.gz PNWDCTDJBVJMJD-UHFFFAOYSA-N 1 0 336.819 2.881 50 30 EFEARO O=C(C[N+](=O)[C@H]1CCCC1=NO)c1ccc(Br)cc1 ZINC000015768199 471917112 /nfs/dbraw/zinc/91/71/12/471917112.db2.gz FNFRELLIMRSRID-JBJIHDBLSA-N 1 0 325.162 2.596 50 30 EFEARO CCCCCCC[C@]1(C(=O)OCC)C[C@@H](CSC(N)=[NH2+])OC1=O ZINC000033358357 471983872 /nfs/dbraw/zinc/98/38/72/471983872.db2.gz ABCDBOKKOWMMLP-BLLLJJGKSA-N 1 0 344.477 2.839 50 30 EFEARO COc1ccc([C@H](CNc2oc(C)nc2C#N)[NH+](C)C)cc1OC ZINC000027992977 472207491 /nfs/dbraw/zinc/20/74/91/472207491.db2.gz ROBVVCMQRUIACR-AWEZNQCLSA-N 1 0 330.388 2.587 50 30 EFEARO N#Cc1ccc(NC[C@H]2CC[N@@H+](C[C@@H](O)c3ccccc3F)C2)nc1 ZINC000097200675 472477917 /nfs/dbraw/zinc/47/79/17/472477917.db2.gz PAMYFXQIUZNARL-CRAIPNDOSA-N 1 0 340.402 2.560 50 30 EFEARO N#Cc1cc2c(nc1N1CCC[N@H+](Cc3ccncc3)CC1)CCCC2 ZINC000077459311 472531325 /nfs/dbraw/zinc/53/13/25/472531325.db2.gz QPSCTAQKMLHLLK-UHFFFAOYSA-N 1 0 347.466 2.939 50 30 EFEARO N#Cc1ccc(OCc2nnc([C@H]3C[C@H]([NH3+])C3)n2C2CC2)cc1Cl ZINC000220469174 474156489 /nfs/dbraw/zinc/15/64/89/474156489.db2.gz RKHBTNXHEFJESV-TXEJJXNPSA-N 1 0 343.818 2.922 50 30 EFEARO C=CC[N@H+]1C[C@@H](C)N(Cc2cc(C(N)=O)oc2C(C)(C)C)C[C@H]1C ZINC000244741973 474566020 /nfs/dbraw/zinc/56/60/20/474566020.db2.gz NZXDSAVTGJKWAI-ZIAGYGMSSA-N 1 0 333.476 2.757 50 30 EFEARO CC[N@H+](C)[C@H](C)CCNC(=O)N1CCC(C#N)(c2ccccc2)CC1 ZINC000534669263 478168232 /nfs/dbraw/zinc/16/82/32/478168232.db2.gz YBBPOIQVKJMLQL-QGZVFWFLSA-N 1 0 342.487 2.984 50 30 EFEARO C=CCNC(=O)[C@@H]1CCC[N@@H+](C2CCN(Cc3ccccc3)CC2)C1 ZINC000012597447 518918766 /nfs/dbraw/zinc/91/87/66/518918766.db2.gz LACVCDQSBPYRJR-LJQANCHMSA-N 1 0 341.499 2.665 50 30 EFEARO C=CC[N+]1(C[C@@H](O)COc2cccc3ccccc32)CCOCC1 ZINC000000309672 519121456 /nfs/dbraw/zinc/12/14/56/519121456.db2.gz ZZNWPGORMLZVBP-GOSISDBHSA-N 1 0 328.432 2.613 50 30 EFEARO COc1ccc(C(=[NH2+])NOC(=O)COc2cc(C)cc(C)c2C)cc1 ZINC000003906096 523366781 /nfs/dbraw/zinc/36/67/81/523366781.db2.gz CAEYAWGMILAXMQ-UHFFFAOYSA-N 1 0 342.395 2.863 50 30 EFEARO Cc1c(CCO)sc[n+]1CC(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C ZINC000245380055 525702118 /nfs/dbraw/zinc/70/21/18/525702118.db2.gz PXEDQFWOBVMMCP-VNQPRFMTSA-N 1 0 340.509 2.883 50 30 EFEARO O=C(NC[C@H]1CCC[N@H+](CC#Cc2ccccc2)C1)c1cccnc1 ZINC000012474560 526595239 /nfs/dbraw/zinc/59/52/39/526595239.db2.gz BKCJJANHUVOESP-LJQANCHMSA-N 1 0 333.435 2.575 50 30 EFEARO [NH2+]=C(Cc1ccc([N+](=O)[O-])cc1)NOC(=O)CSc1ccccc1 ZINC000004986264 526814288 /nfs/dbraw/zinc/81/42/88/526814288.db2.gz GPTBCLBBTCTQKG-UHFFFAOYSA-N 1 0 345.380 2.745 50 30 EFEARO C=CC[N@H+]1CCC[C@H]1C(=O)NC1CCN(c2cccc(C)c2)CC1 ZINC000670460138 547494087 /nfs/dbraw/zinc/49/40/87/547494087.db2.gz NRJMMCNYDWXNBM-IBGZPJMESA-N 1 0 327.472 2.730 50 30 EFEARO OCC#Cc1csc(C[N@H+](Cc2ccc3c(c2)OCO3)C2CC2)c1 ZINC000828644175 1267856080 /nfs/dbraw/zinc/85/60/80/1267856080.db2.gz DKHNAUAOOYRORV-UHFFFAOYSA-N 1 0 341.432 2.985 50 30 EFEARO C=C(C)CN1CCN(C(=O)[C@H]2CCC[N@@H+](C3CCCCC3)C2)CC1 ZINC000952961470 1284917317 /nfs/dbraw/zinc/91/73/17/1284917317.db2.gz JCQVEIUIYXMNIG-SFHVURJKSA-N 1 0 333.520 2.751 50 30 EFEARO C=CC[NH2+][C@@H]1CCc2c(c(C(=O)N(C)C)nn2CC2CCCCC2)C1 ZINC000014732530 1311230243 /nfs/dbraw/zinc/23/02/43/1311230243.db2.gz MFJOOQNFQSRVMD-MRXNPFEDSA-N 1 0 344.503 2.798 50 30 EFEARO C[NH+](C)CCC[C@](O)(c1ccc(F)cc1)c1ccc(C#N)cc1CO ZINC000005046721 282087728 /nfs/dbraw/zinc/08/77/28/282087728.db2.gz GNULRNVWXYXBQY-FQEVSTJZSA-N 1 0 342.414 2.767 50 30 EFEARO C=CCOc1ccc(C[N@H+]2CC[C@@H](C(=O)NCC)C2)cc1CC=C ZINC000055131206 214277299 /nfs/dbraw/zinc/27/72/99/214277299.db2.gz KCTPCEHWOZRGDF-GOSISDBHSA-N 1 0 328.456 2.938 50 30 EFEARO C=CCn1cc(C[NH2+]C[C@@H](c2cccnc2)N2CCCC2)c(C)n1 ZINC000055283407 214301687 /nfs/dbraw/zinc/30/16/87/214301687.db2.gz OEDGOSUDGOSTRB-IBGZPJMESA-N 1 0 325.460 2.699 50 30 EFEARO C[C@@H]1C(c2cccs2)[N+](=O)[C@@](C)(C(=O)c2ccc(F)cc2)N1O ZINC000004314788 210167475 /nfs/dbraw/zinc/16/74/75/210167475.db2.gz RDXSBVCCCKIEFV-HWPZZCPQSA-N 1 0 334.372 2.879 50 30 EFEARO C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[NH2+]Cc4ccco4)[C@H]3[C@@H]3O[C@]312 ZINC000004084951 210116142 /nfs/dbraw/zinc/11/61/42/210116142.db2.gz DPPIWYDVSJYNIM-COKFHCAMSA-N 1 0 345.439 2.895 50 30 biogenic EFEARO N#Cc1cccc(C[N@H+]2CCC[C@@H](CNC(=O)c3cncs3)C2)c1 ZINC000067741022 215201076 /nfs/dbraw/zinc/20/10/76/215201076.db2.gz RADGHNQWFYAXQE-INIZCTEOSA-N 1 0 340.452 2.657 50 30 EFEARO N#Cc1c(N)nc2c(c1-c1ccc(-c3ccccn3)cc1)C[NH2+]CC2 ZINC000072145801 216032169 /nfs/dbraw/zinc/03/21/69/216032169.db2.gz HQILAILCFIUQCM-UHFFFAOYSA-N 1 0 327.391 2.910 50 30 EFEARO OCC[C@H]1CN(CC#Cc2ccccc2)CC[N@@H+]1Cc1ccccc1 ZINC000019792645 212067974 /nfs/dbraw/zinc/06/79/74/212067974.db2.gz LVWGNTUWXDDFBC-QFIPXVFZSA-N 1 0 334.463 2.607 50 30 EFEARO C=C(C)[C@@H]1CC=C(C[NH+]2CCC(Cn3cc(CO)nn3)CC2)CC1 ZINC000019113885 212001011 /nfs/dbraw/zinc/00/10/11/212001011.db2.gz NZHVZVWKIMDXOJ-GOSISDBHSA-N 1 0 330.476 2.785 50 30 EFEARO C=C(C)CN(C)c1ccc(C(=O)NCC[C@H]2CCCC[N@@H+]2C)cn1 ZINC000011956699 211273893 /nfs/dbraw/zinc/27/38/93/211273893.db2.gz ZFZZEYARURHIHH-QGZVFWFLSA-N 1 0 330.476 2.698 50 30 EFEARO C=CCn1c(SCc2noc(C(C)C)n2)nnc1C1CC[NH2+]CC1 ZINC000426701483 257958054 /nfs/dbraw/zinc/95/80/54/257958054.db2.gz UWXXGZVKBDBPQW-UHFFFAOYSA-N 1 0 348.476 2.730 50 30 EFEARO C=CCn1cc(C[NH2+]Cc2cc3ccc(F)cc3[nH]c2=O)c(C)n1 ZINC000055073618 258014959 /nfs/dbraw/zinc/01/49/59/258014959.db2.gz SQTBPTMZHHKJIO-UHFFFAOYSA-N 1 0 326.375 2.648 50 30 EFEARO C#Cc1ccc(CN2CC[N@H+](CCc3ccccc3)[C@@H](CCO)C2)cc1 ZINC000019794692 258016261 /nfs/dbraw/zinc/01/62/61/258016261.db2.gz ICXAYDIYQVCFSQ-QHCPKHFHSA-N 1 0 348.490 2.779 50 30 EFEARO C[N@@H+]1CCc2nc(N)c(C#N)c(-c3ccc(Br)cc3)c2C1 ZINC000022001684 277188336 /nfs/dbraw/zinc/18/83/36/277188336.db2.gz RFPWTVZEOHCUAH-UHFFFAOYSA-N 1 0 343.228 2.953 50 30 EFEARO O=C1C[N+](=O)C(c2ccccc2)c2cc(Br)ccc2N1 ZINC000002207012 304652254 /nfs/dbraw/zinc/65/22/54/304652254.db2.gz HQNIJHRMGXERBP-UHFFFAOYSA-N 1 0 331.169 2.749 50 30 EFEARO N#Cc1c(N)nc2c(c1-c1c[nH]nc1C1CCCCC1)C[C@@H]([NH3+])CC2 ZINC000071738556 303177164 /nfs/dbraw/zinc/17/71/64/303177164.db2.gz CPEFUHZVDFGBCG-LBPRGKRZSA-N 1 0 336.443 2.789 50 30 EFEARO C[NH+]1CCN(C[C@H](C#N)Cc2cc(-c3ccccc3Cl)on2)CC1 ZINC000096319412 473374942 /nfs/dbraw/zinc/37/49/42/473374942.db2.gz DXRIJRWXZCZAHA-AWEZNQCLSA-N 1 0 344.846 2.925 50 30 EFEARO COc1ccccc1N1CCN(/[NH+]=C/c2ccc(N(C)C)cc2)CC1 ZINC000000230044 471338808 /nfs/dbraw/zinc/33/88/08/471338808.db2.gz WUTRXVOJLOUWFC-LTGZKZEYSA-N 1 0 338.455 2.917 50 30 EFEARO O=C(C[n+]1cccc(I)c1)c1ccc(F)cc1 ZINC000001666158 471394734 /nfs/dbraw/zinc/39/47/34/471394734.db2.gz MZCISDHEFCDJQL-UHFFFAOYSA-N 1 0 342.131 2.601 50 30 EFEARO CC(C)(C)[NH2+]C[C@@H](O)CO/N=C(\c1ccccc1)c1ccccn1 ZINC000001951895 471400668 /nfs/dbraw/zinc/40/06/68/471400668.db2.gz UMVBYLBBKIVOFM-XEFZIOHMSA-N 1 0 327.428 2.600 50 30 EFEARO CC(=O)[C@]1(C)N(O)C(C)(C)C(c2ccc(Br)cc2)[N+]1=O ZINC000002955113 471429407 /nfs/dbraw/zinc/42/94/07/471429407.db2.gz DILPOLPFPWHAPD-AWEZNQCLSA-N 1 0 341.205 2.537 50 30 EFEARO COc1ccc([C@H]2N=C(Nc3ccc(Cl)cc3)NC(=[NH2+])N2)cc1 ZINC000003077722 471432396 /nfs/dbraw/zinc/43/23/96/471432396.db2.gz RFBGTHIOWPRFRD-CQSZACIVSA-N 1 0 329.791 2.752 50 30 EFEARO C[NH+]1CCN(c2ccc(NC(=O)c3ccc(C#N)cc3F)cc2)CC1 ZINC000004865949 471477647 /nfs/dbraw/zinc/47/76/47/471477647.db2.gz LLEITKBCHFBPHN-UHFFFAOYSA-N 1 0 338.386 2.701 50 30 EFEARO C[NH+](C)CCCNC(=O)Nc1sc2c(c1C#N)CC(C)(C)OC2 ZINC000006669613 471558063 /nfs/dbraw/zinc/55/80/63/471558063.db2.gz APHLWSFSIWPALZ-UHFFFAOYSA-N 1 0 336.461 2.544 50 30 EFEARO C=CCOc1c(Br)cc(C[NH2+]CCOC)cc1OC ZINC000006697925 471560108 /nfs/dbraw/zinc/56/01/08/471560108.db2.gz UIBHCZFWEVHEFJ-UHFFFAOYSA-N 1 0 330.222 2.759 50 30 EFEARO CCOC(=O)[C@@H]1CCC[N@H+](CCCCOc2ccccc2C#N)C1 ZINC000006703132 471560861 /nfs/dbraw/zinc/56/08/61/471560861.db2.gz IEQJDZKUFNVRDT-QGZVFWFLSA-N 1 0 330.428 2.992 50 30 EFEARO C=CCOc1c(Br)cc(C[NH2+]C(C)(C)CO)cc1OC ZINC000006702905 471561340 /nfs/dbraw/zinc/56/13/40/471561340.db2.gz RRKRJHYUAZTIAA-UHFFFAOYSA-N 1 0 344.249 2.883 50 30 EFEARO C=CCOc1ccc(OCC[N@H+]2CCC[C@@H](C(=O)OCC)C2)cc1 ZINC000006703404 471562471 /nfs/dbraw/zinc/56/24/71/471562471.db2.gz MSSFEPLNHFISNR-MRXNPFEDSA-N 1 0 333.428 2.905 50 30 EFEARO [NH2+]=C1NC(Nc2ccc(Br)cc2)=NC2(CCCCC2)N1 ZINC000008688054 471698279 /nfs/dbraw/zinc/69/82/79/471698279.db2.gz DNAPJUXHSDUKFZ-UHFFFAOYSA-N 1 0 336.237 2.605 50 30 aggregator EFEARO CC#CC(=O)N(CCOC)CC1CC[NH+](Cc2ccccc2F)CC1 ZINC000012314818 471772512 /nfs/dbraw/zinc/77/25/12/471772512.db2.gz XWHGKMCIJGSERH-UHFFFAOYSA-N 1 0 346.446 2.536 50 30 EFEARO [NH2+]=C(Nc1ccccc1)S[C@H]1CC(=O)N(c2ccccc2)C1=O ZINC000013550150 471832830 /nfs/dbraw/zinc/83/28/30/471832830.db2.gz QQHWMGNTOIDKGE-AWEZNQCLSA-N 1 0 325.393 2.698 50 30 EFEARO C=CCn1nc(C(=O)N2CCCCC2)c2c1CC[C@@H]([NH+](CC)CC)C2 ZINC000014747109 471879037 /nfs/dbraw/zinc/87/90/37/471879037.db2.gz TWFQFRRTPNWPLP-MRXNPFEDSA-N 1 0 344.503 2.894 50 30 EFEARO CCCc1cc(=O)[nH]c(NC(=[NH2+])Nc2cccc(C(F)(F)F)c2)n1 ZINC000018156334 471970959 /nfs/dbraw/zinc/97/09/59/471970959.db2.gz RILCDAIPWPLEDD-UHFFFAOYSA-N 1 0 339.321 2.800 50 30 EFEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[NH+]4CCN(CC)CC4)[C@H]3C[C@@H]12 ZINC000020112147 471986449 /nfs/dbraw/zinc/98/64/49/471986449.db2.gz IRYDAUQTHJLBSW-GQUPQBGVSA-N 1 0 346.515 2.938 50 30 biogenic EFEARO COC(=O)c1cccc(-c2c(C#N)c(N)nc3c2[C@H]2CC[C@@H](C3)[N@@H+]2C)c1 ZINC000067872845 472102056 /nfs/dbraw/zinc/10/20/56/472102056.db2.gz XPVXITLRWCRHEC-XJKSGUPXSA-N 1 0 348.406 2.680 50 30 EFEARO CC(C)Cc1cc(-c2c(C#N)c(N)nc3c2[C@H]2CC[C@@H](C3)[N@@H+]2C)n[nH]1 ZINC000067908231 472108084 /nfs/dbraw/zinc/10/80/84/472108084.db2.gz HJFFWUHTPPKWLZ-BLLLJJGKSA-N 1 0 336.443 2.815 50 30 EFEARO CCc1nc(C#N)c(NC[C@H](c2ccc(N(C)C)cc2)[NH+](C)C)o1 ZINC000027991065 472207555 /nfs/dbraw/zinc/20/75/55/472207555.db2.gz ZFAATRFGEKAWFQ-MRXNPFEDSA-N 1 0 327.432 2.889 50 30 EFEARO N#Cc1ccc(C(=O)N2CCC[N@H+](CCCc3ccccc3)CC2)cn1 ZINC000077471411 472532758 /nfs/dbraw/zinc/53/27/58/472532758.db2.gz DUYOKDZTOABTQA-UHFFFAOYSA-N 1 0 348.450 2.734 50 30 EFEARO COc1ccc(/C=N/[C@H](C)CNS(=O)(=O)c2ccc(C)cc2)cc1 ZINC000102547855 472581603 /nfs/dbraw/zinc/58/16/03/472581603.db2.gz QUKRVYVFLFFLAD-DQPIFXJKSA-N 1 0 346.452 2.790 50 30 EFEARO Cc1ccc(C[N@H+](CCCO)Cc2cc(C#CCO)cs2)s1 ZINC000063844552 472820657 /nfs/dbraw/zinc/82/06/57/472820657.db2.gz RWOQPJZDEHXGEK-UHFFFAOYSA-N 1 0 335.494 2.846 50 30 EFEARO COc1ccc(CC[N@@H+]2CC[C@@H](CNc3ncccc3C#N)C2)cc1 ZINC000065494365 472955478 /nfs/dbraw/zinc/95/54/78/472955478.db2.gz HHYLLCBNKIBEQY-KRWDZBQOSA-N 1 0 336.439 2.938 50 30 EFEARO N#CC1(c2ccccc2)CC[NH+](Cc2cccc(OCC(N)=O)c2)CC1 ZINC000215467905 474138357 /nfs/dbraw/zinc/13/83/57/474138357.db2.gz MDMRBCSHZGJPNK-UHFFFAOYSA-N 1 0 349.434 2.608 50 30 EFEARO CC(C)c1ccc(C#N)c(N[C@H]2[C@H]3CCO[C@H]3[C@@H]2[NH+]2CCCC2)n1 ZINC000220515520 474155686 /nfs/dbraw/zinc/15/56/86/474155686.db2.gz JRPSJJIBVCARMC-BZZMCLGOSA-N 1 0 326.444 2.740 50 30 EFEARO N#Cc1cccc(C(=O)N2CC[C@@H]([N@@H+]3CCc4ccccc4C3)C2)c1 ZINC000225684395 474236097 /nfs/dbraw/zinc/23/60/97/474236097.db2.gz BZXVYMLGXQSIMH-HXUWFJFHSA-N 1 0 331.419 2.831 50 30 EFEARO CC(C)c1nc(CN(C)CCCC(=O)Nc2ccc(C#N)cc2)no1 ZINC000240128344 474547948 /nfs/dbraw/zinc/54/79/48/474547948.db2.gz IQBULSSFLWAJIN-UHFFFAOYSA-N 1 0 341.415 2.915 50 30 EFEARO CC(C)(C(=O)N1CCC(C#N)(c2ccccc2)CC1)[NH+]1CCCC1 ZINC000426545367 477719153 /nfs/dbraw/zinc/71/91/53/477719153.db2.gz QXBVWDDNUAYCBI-UHFFFAOYSA-N 1 0 325.456 2.945 50 30 EFEARO C=C(C)COc1ccccc1C(=O)NC[C@@H]1CCC[N@@H+](CCOC)C1 ZINC000055402340 518620930 /nfs/dbraw/zinc/62/09/30/518620930.db2.gz IJNXLCGPOMBIOU-KRWDZBQOSA-N 1 0 346.471 2.730 50 30 EFEARO C=CCC(=O)N(C)C[C@H]1CCC[N@@H+](CCc2ccccc2OC)C1 ZINC000012386401 518684613 /nfs/dbraw/zinc/68/46/13/518684613.db2.gz PLCMHYZJIHLZLX-QGZVFWFLSA-N 1 0 330.472 2.984 50 30 EFEARO C=CC[C@@H]([NH2+]CCCN1CCOCC1)c1ccc(OC)c(OC)c1 ZINC000020130073 519107265 /nfs/dbraw/zinc/10/72/65/519107265.db2.gz ZLTZFPJCRHMIIA-QGZVFWFLSA-N 1 0 334.460 2.633 50 30 EFEARO C=CCc1cccc(Cl)c1OCCOCCN1CC[NH+](C)CC1 ZINC000020653559 519142562 /nfs/dbraw/zinc/14/25/62/519142562.db2.gz YWTGSIYASKYQDS-UHFFFAOYSA-N 1 0 338.879 2.711 50 30 EFEARO COC(=O)c1cc(C#CC[NH3+])ccc1NC(=O)OCc1ccccc1 ZINC000096300339 521798812 /nfs/dbraw/zinc/79/88/12/521798812.db2.gz SMZJIWJKOXSLEP-UHFFFAOYSA-N 1 0 338.363 2.532 50 30 EFEARO COc1ccc(-c2cc[n+](CC(=O)c3cccs3)cn2)cc1OC ZINC000005670973 523127399 /nfs/dbraw/zinc/12/73/99/523127399.db2.gz ANJTXQCHJVRXTO-UHFFFAOYSA-N 1 0 341.412 2.998 50 30 EFEARO COc1ccc(C(=[NH2+])NOC(=O)COc2ccc(Cl)cc2C)cc1 ZINC000004320588 523367703 /nfs/dbraw/zinc/36/77/03/523367703.db2.gz KYQSTOFKXQWQOI-UHFFFAOYSA-N 1 0 348.786 2.900 50 30 EFEARO COc1ccc(C(=O)C[n+]2ccc(-c3cccc(OC)c3)nc2)cc1 ZINC000006127728 523594750 /nfs/dbraw/zinc/59/47/50/523594750.db2.gz CNWLOAMMORCKCP-UHFFFAOYSA-N 1 0 335.383 2.936 50 30 EFEARO CN1C(=S)S[C@H]([N+](=O)C=CCc2ccc([N+](=O)[O-])o2)C1(C)C ZINC000004785530 523736711 /nfs/dbraw/zinc/73/67/11/523736711.db2.gz ZBCYQLXJWJSPLI-UAINKPMTSA-N 1 0 341.414 2.850 50 30 EFEARO COc1ccc(CCC(=O)NCC#CC[NH+](C(C)C)C(C)C)cc1 ZINC000075164489 523921442 /nfs/dbraw/zinc/92/14/42/523921442.db2.gz JTNDYTIAMSUDDJ-UHFFFAOYSA-N 1 0 330.472 2.866 50 30 EFEARO COc1ccc(CCNC(=O)NCC#CC[NH+](C(C)C)C(C)C)cc1 ZINC000075164530 523962818 /nfs/dbraw/zinc/96/28/18/523962818.db2.gz SFGXRPNODDKIOF-UHFFFAOYSA-N 1 0 345.487 2.659 50 30 EFEARO Cc1ccc(C(=[NH2+])NOC(=O)[C@H](C)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000018251046 525942882 /nfs/dbraw/zinc/94/28/82/525942882.db2.gz LVVVWJLQYOQHGY-GFCCVEGCSA-N 1 0 327.340 2.870 50 30 EFEARO Cc1ccc(C(=[NH2+])NOC(=O)[C@@H](C)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000018251048 525942987 /nfs/dbraw/zinc/94/29/87/525942987.db2.gz LVVVWJLQYOQHGY-LBPRGKRZSA-N 1 0 327.340 2.870 50 30 EFEARO O=C(NC[C@@H]1CCC[N@H+](CC#Cc2ccccc2)C1)c1cccnc1 ZINC000012474556 526514014 /nfs/dbraw/zinc/51/40/14/526514014.db2.gz BKCJJANHUVOESP-IBGZPJMESA-N 1 0 333.435 2.575 50 30 EFEARO C[N@@H+]1CCCC[C@H]1CNC(=O)N1CCC(C#N)(c2ccccc2)CC1 ZINC000426727526 536359974 /nfs/dbraw/zinc/35/99/74/536359974.db2.gz RCSPGPUTYDFGTC-SFHVURJKSA-N 1 0 340.471 2.738 50 30 EFEARO CO[C@H]1C[N@H+](CCC(C#N)(c2ccccc2)c2ccccc2)C[C@@H]1O ZINC000670442932 547490807 /nfs/dbraw/zinc/49/08/07/547490807.db2.gz ULCFKHULSCTGLG-PMACEKPBSA-N 1 0 336.435 2.578 50 30 EFEARO C=CCn1c2ccc(C)cc2cc(C[NH2+]CCCn2ccnc2)c1=O ZINC000012151079 1265066570 /nfs/dbraw/zinc/06/65/70/1265066570.db2.gz MGRHCSIRKMQVJU-UHFFFAOYSA-N 1 0 336.439 2.872 50 30 EFEARO OCC#Cc1csc(C[N@@H+]2CCCC[C@H]2CCn2cccn2)c1 ZINC000828644568 1267856535 /nfs/dbraw/zinc/85/65/35/1267856535.db2.gz FNPQMHNWNSSIMW-KRWDZBQOSA-N 1 0 329.469 2.733 50 30 EFEARO C=C(C)COc1ccccc1NC(=O)CC[C@@H](C)[NH+]1CCN(C)CC1 ZINC000952961718 1284916680 /nfs/dbraw/zinc/91/66/80/1284916680.db2.gz YPOQLYDROZWRBF-QGZVFWFLSA-N 1 0 345.487 2.996 50 30 EFEARO N#Cc1cccnc1N1CCC([NH2+][C@@H]2CCN(c3ccccc3)C2)CC1 ZINC001506400676 1405750573 /nfs/dbraw/zinc/75/05/73/1405750573.db2.gz FRFMCHGNVWHGGZ-LJQANCHMSA-N 1 0 347.466 2.791 50 30 EFEARO C=CCn1nc(C(=O)N2CCCCCC2)c2c1CC[C@@H]([NH+](C)C)C2 ZINC000014753803 719227272 /nfs/dbraw/zinc/22/72/72/719227272.db2.gz OQVBXQSDXNUAMC-OAHLLOKOSA-N 1 0 330.476 2.504 50 30 EFEARO N#Cc1ccc(CCC(=O)N[C@@H]2CC[N@H+](Cc3ccsc3)C2)cc1 ZINC000675008263 1099617309 /nfs/dbraw/zinc/61/73/09/1099617309.db2.gz MTTSLWZSTZGCNI-GOSISDBHSA-N 1 0 339.464 2.943 50 30 EFEARO C=CCOc1ccc(C[NH+]2CCC(C(N)=O)CC2)c(OCC=C)c1 ZINC000055392871 214317327 /nfs/dbraw/zinc/31/73/27/214317327.db2.gz IAARHIXJQGKSDH-UHFFFAOYSA-N 1 0 330.428 2.514 50 30 EFEARO [NH2+]=C(Cc1ccc([N+](=O)[O-])cc1)NOC(=O)c1ccc(Cl)cc1 ZINC000004682050 210245918 /nfs/dbraw/zinc/24/59/18/210245918.db2.gz IIYQEYMGBMMLJS-UHFFFAOYSA-N 1 0 333.731 2.920 50 30 EFEARO C[C@@H]1C(c2cccs2)[N+](=O)[C@](C)(C(=O)c2ccc(F)cc2)N1O ZINC000004314816 210167990 /nfs/dbraw/zinc/16/79/90/210167990.db2.gz RDXSBVCCCKIEFV-QLJPJBMISA-N 1 0 334.372 2.879 50 30 EFEARO C[C@H]1C(c2cccs2)[N+](=O)[C@](C)(C(=O)c2ccc(F)cc2)N1O ZINC000002253583 209835091 /nfs/dbraw/zinc/83/50/91/209835091.db2.gz RDXSBVCCCKIEFV-MGPLVRAMSA-N 1 0 334.372 2.879 50 30 EFEARO N#C[C@@H]1CCCN(c2ncnc3c2CC[N@H+](Cc2ccccc2)CC3)C1 ZINC000107007567 283056063 /nfs/dbraw/zinc/05/60/63/283056063.db2.gz SAQZKWMXJVQACE-SFHVURJKSA-N 1 0 347.466 2.817 50 30 EFEARO Cc1c(C#N)c2ccccc2n1CC(=O)N1CCC[C@@H]([NH+](C)C)CC1 ZINC000072159193 216049261 /nfs/dbraw/zinc/04/92/61/216049261.db2.gz FKBLTIXXSHNIEW-MRXNPFEDSA-N 1 0 338.455 2.764 50 30 EFEARO COCCCN(C(=O)Nc1cccc(C#N)c1)C1CC[NH+](C)CC1 ZINC000072163277 216052336 /nfs/dbraw/zinc/05/23/36/216052336.db2.gz RTSFIWSVKDPZGH-UHFFFAOYSA-N 1 0 330.432 2.523 50 30 EFEARO N#Cc1cccc(C(=O)N2CC[NH+]([C@@H]3CCc4ccccc4C3)CC2)c1 ZINC000072170063 216062436 /nfs/dbraw/zinc/06/24/36/216062436.db2.gz ZOSKLWNFWITHSX-OAQYLSRUSA-N 1 0 345.446 2.874 50 30 EFEARO COc1ccc(-n2cccc2-c2c(C#N)c(N)nc3c2C[NH2+]CC3)cc1 ZINC000072174155 216065385 /nfs/dbraw/zinc/06/53/85/216065385.db2.gz KBEPJHJCWSBVAO-UHFFFAOYSA-N 1 0 345.406 2.647 50 30 EFEARO N#Cc1ccc(C(=O)N2CCC([N@@H+]3CCc4ccccc4C3)CC2)cn1 ZINC000072462612 216245163 /nfs/dbraw/zinc/24/51/63/216245163.db2.gz KYKXCKBBHBHZTJ-UHFFFAOYSA-N 1 0 346.434 2.616 50 30 EFEARO CC(=O)C1=C(O)C(=O)N(CC[NH+](C)C)[C@@H]1c1ccc(C(C)C)cc1 ZINC000019882048 212079790 /nfs/dbraw/zinc/07/97/90/212079790.db2.gz DYNABARQZCBVKG-QGZVFWFLSA-N 1 0 330.428 2.656 50 30 EFEARO C=CCNC(=O)c1ccc(OC)c(OC2CC[NH+](C(C)C)CC2)c1 ZINC000011878156 211262448 /nfs/dbraw/zinc/26/24/48/211262448.db2.gz XIDHEYPICFFJEI-UHFFFAOYSA-N 1 0 332.444 2.863 50 30 EFEARO O=C1C[N+](=O)Cc2[nH]c3ccccc3c2N1c1ccc([N+](=O)[O-])cc1 ZINC000003904862 296352091 /nfs/dbraw/zinc/35/20/91/296352091.db2.gz YGIVIBOYUKPNKV-UHFFFAOYSA-N 1 0 336.307 2.684 50 30 EFEARO Cc1ccc(C(=O)C[n+]2cccc(Br)c2)cc1[N+](=O)[O-] ZINC000004831570 210290994 /nfs/dbraw/zinc/29/09/94/210290994.db2.gz KRMJDOBZJJAMTQ-UHFFFAOYSA-N 1 0 336.165 2.836 50 30 EFEARO COc1ccc(OC)c(-c2c(C#N)c(N)nc3c2[C@H]2CC[C@@H](C3)[NH2+]2)c1 ZINC000071765286 295173434 /nfs/dbraw/zinc/17/34/34/295173434.db2.gz YHWFWGXEYPLISO-IINYFYTJSA-N 1 0 336.395 2.569 50 30 EFEARO Cc1cc2c(cc1-c1c(C#N)c(N)nc3c1[C@H]1CC[C@@H](C3)[NH2+]1)OCCO2 ZINC000071771699 301437293 /nfs/dbraw/zinc/43/72/93/301437293.db2.gz WVMQLPSRJHRQAS-SMDDNHRTSA-N 1 0 348.406 2.631 50 30 EFEARO CNS(=O)(=O)c1cc(C(=[NH2+])Nc2c(C)cccc2C)ccc1C ZINC000096027837 473257254 /nfs/dbraw/zinc/25/72/54/473257254.db2.gz QHLXZDMPOFMLDZ-UHFFFAOYSA-N 1 0 331.441 2.557 50 30 EFEARO COc1ccc(NC(=O)N(C)CC[NH+]2CCCCCC2)cc1C#N ZINC000096180809 473322412 /nfs/dbraw/zinc/32/24/12/473322412.db2.gz SHKSQMYMPJJHCN-UHFFFAOYSA-N 1 0 330.432 2.907 50 30 EFEARO CN1C(=S)SC(C)(C)[C@@H]1[N+](=O)Cc1ccc([N+](=O)[O-])cc1 ZINC000001309763 471385199 /nfs/dbraw/zinc/38/51/99/471385199.db2.gz CJDCUEUQJDOLDW-LWHXSLQUSA-N 1 0 325.415 2.592 50 30 EFEARO NC(=[NH2+])NN=Cc1cc(Br)ccc1OCc1ccccc1 ZINC000001410743 471390253 /nfs/dbraw/zinc/39/02/53/471390253.db2.gz CNNMFPOACGPYMP-DJKKODMXSA-N 1 0 347.216 2.845 50 30 EFEARO C=CCOc1ccc(OCC[NH+]2CCC(C(=O)OCC)CC2)cc1 ZINC000006702404 471560921 /nfs/dbraw/zinc/56/09/21/471560921.db2.gz QRKBBSYLVZSNOJ-UHFFFAOYSA-N 1 0 333.428 2.905 50 30 EFEARO O=C(C#Cc1ccccc1)N[C@H]1CCC[N@@H+](C2Cc3ccccc3C2)C1 ZINC000012437731 471776143 /nfs/dbraw/zinc/77/61/43/471776143.db2.gz OBZZMGXZVBHYHA-NRFANRHFSA-N 1 0 344.458 2.786 50 30 EFEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](C[NH+]4CCN(CC)CC4)[C@H]3C[C@@H]12 ZINC000020112149 471986749 /nfs/dbraw/zinc/98/67/49/471986749.db2.gz IRYDAUQTHJLBSW-WVXKDWSHSA-N 1 0 346.515 2.938 50 30 biogenic EFEARO N#Cc1ccccc1C[N@H+]1CCC[C@@H](CCNC(=O)c2cnco2)C1 ZINC000067642571 472064024 /nfs/dbraw/zinc/06/40/24/472064024.db2.gz UWOWVACHPMMALU-HNNXBMFYSA-N 1 0 338.411 2.578 50 30 EFEARO C=CCC[C@H](C[N@H+](C)Cc1cccnc1)Oc1cc(OC)ncn1 ZINC000067849852 472098225 /nfs/dbraw/zinc/09/82/25/472098225.db2.gz MIUKWINPCQWAHH-MRXNPFEDSA-N 1 0 328.416 2.726 50 30 EFEARO COCC[NH2+][C@@H](c1ccc(C#N)cc1)[C@H]1CCN(CCC(C)C)C1=O ZINC000096663715 472392569 /nfs/dbraw/zinc/39/25/69/472392569.db2.gz BCJJUEGTZSNFGT-MOPGFXCFSA-N 1 0 343.471 2.730 50 30 EFEARO Cc1c([C@H]2CCOC(C)(C)C2)nc(N)c(C#N)c1C1CC[NH2+]CC1 ZINC000071712018 472556964 /nfs/dbraw/zinc/55/69/64/472556964.db2.gz DZDGEJHFIZEHMJ-AWEZNQCLSA-N 1 0 328.460 2.984 50 30 EFEARO COc1cc(Cl)cc(-c2c(C#N)c(N)nc3c2C[NH2+]CC3)c1OC ZINC000072172438 472632609 /nfs/dbraw/zinc/63/26/09/472632609.db2.gz ZATHDJWDEBWUMC-UHFFFAOYSA-N 1 0 344.802 2.519 50 30 EFEARO C=CCn1cc(C[N@@H+]2C[C@H](NC(=O)C3CCC3)[C@@H](CCC)C2)cn1 ZINC000091706359 472797061 /nfs/dbraw/zinc/79/70/61/472797061.db2.gz RLTIAUSPQTUBOA-ROUUACIJSA-N 1 0 330.476 2.586 50 30 EFEARO C=CCn1cc(C[N@@H+]2CC[C@]3(C2)CCCN(C2CCCC2)C3=O)cn1 ZINC000092020763 472845387 /nfs/dbraw/zinc/84/53/87/472845387.db2.gz BQNZNZCIBVEPCU-FQEVSTJZSA-N 1 0 342.487 2.826 50 30 EFEARO N#Cc1ccc(NC[C@@H]2CC[N@@H+](CCOc3cccc(C#N)c3)C2)nc1 ZINC000065502529 472959144 /nfs/dbraw/zinc/95/91/44/472959144.db2.gz CDDRPXRPCJAQHW-SFHVURJKSA-N 1 0 347.422 2.638 50 30 EFEARO C[C@H](Oc1ccccc1)C(=O)NCC#CC[N@H+](C)Cc1ccccc1 ZINC000075165129 473144408 /nfs/dbraw/zinc/14/44/08/473144408.db2.gz AIUKTUZNXFAJGY-SFHVURJKSA-N 1 0 336.435 2.706 50 30 EFEARO CC1(C#N)CC[NH+](Cc2ccc(OCCN3CCOCC3)cc2)CC1 ZINC000215082153 474137587 /nfs/dbraw/zinc/13/75/87/474137587.db2.gz DPEBXYMVVJYMDR-UHFFFAOYSA-N 1 0 343.471 2.523 50 30 EFEARO N#Cc1cccc(C(=O)N2CC[C@H]([N@@H+]3CCc4ccccc4C3)C2)c1 ZINC000225684371 474234897 /nfs/dbraw/zinc/23/48/97/474234897.db2.gz BZXVYMLGXQSIMH-FQEVSTJZSA-N 1 0 331.419 2.831 50 30 EFEARO N#CC1CCN(C(=O)NC[C@@H]2CC[N@@H+](Cc3ccccc3F)C2)CC1 ZINC000584887540 479271178 /nfs/dbraw/zinc/27/11/78/479271178.db2.gz MSSMVEGZQIUJQL-INIZCTEOSA-N 1 0 344.434 2.593 50 30 EFEARO C=CCN(Cc1ccccc1OC)C(=O)CC[C@H](C)[NH+]1CCOCC1 ZINC000055118959 518786156 /nfs/dbraw/zinc/78/61/56/518786156.db2.gz SVBWVRIRHXMJOA-KRWDZBQOSA-N 1 0 346.471 2.711 50 30 EFEARO C=CCn1cc(C[NH2+][C@H](C)C(=O)Nc2ccc(F)cc2C)c(C)n1 ZINC000055182597 519282992 /nfs/dbraw/zinc/28/29/92/519282992.db2.gz SXJNIOXYWCHDNE-CQSZACIVSA-N 1 0 330.407 2.942 50 30 EFEARO CCC[NH+]1CCN(CCCNC(=S)Nc2ccc(F)cc2)CC1 ZINC000022930146 519857524 /nfs/dbraw/zinc/85/75/24/519857524.db2.gz OVUQMJCKZUEUHO-UHFFFAOYSA-N 1 0 338.496 2.941 50 30 EFEARO [NH2+]=C(Cc1ccc(Cl)cc1)NOC(=O)c1ccccc1[N+](=O)[O-] ZINC000004671598 526815508 /nfs/dbraw/zinc/81/55/08/526815508.db2.gz GELCDLJKCQPIJE-UHFFFAOYSA-N 1 0 333.731 2.920 50 30 EFEARO O=C(C[n+]1ccc(C(=O)NCc2ccccc2)cc1)c1ccc(F)cc1 ZINC000001835919 527196331 /nfs/dbraw/zinc/19/63/31/527196331.db2.gz XUYZMYGUXNCQED-UHFFFAOYSA-O 1 0 349.385 2.926 50 30 EFEARO CC(C)[C@H](CNC(=O)c1cccc(C#CC(C)(C)O)c1)[NH+]1CCCC1 ZINC000670469960 547495630 /nfs/dbraw/zinc/49/56/30/547495630.db2.gz MGUVUCPCJSHCHK-IBGZPJMESA-N 1 0 342.483 2.659 50 30 EFEARO Cn1cc(C[N@@H+]2C[C@@H]3CCC[C@]3(c3nnc(C4CC4)o3)C2)cc1C#N ZINC000685940505 550196906 /nfs/dbraw/zinc/19/69/06/550196906.db2.gz CAJSYXFAFZMBMM-KXBFYZLASA-N 1 0 337.427 2.711 50 30 EFEARO OCC#Cc1csc(C[N@@H+]2CCCC[C@@H]2CCn2cccn2)c1 ZINC000828644569 1267857067 /nfs/dbraw/zinc/85/70/67/1267857067.db2.gz FNPQMHNWNSSIMW-QGZVFWFLSA-N 1 0 329.469 2.733 50 30 EFEARO N#Cc1ccc(C[NH+]2CCC(Cn3cnc(C4CC4)cc3=O)CC2)cc1 ZINC000585629684 1281870666 /nfs/dbraw/zinc/87/06/66/1281870666.db2.gz BPHZXNJXSSJMAA-UHFFFAOYSA-N 1 0 348.450 2.905 50 30 EFEARO C=C(C)COc1ccc(C(=O)N[C@H]2COC[C@@H]2[NH+]2CCCCC2)cc1 ZINC000055226564 214292343 /nfs/dbraw/zinc/29/23/43/214292343.db2.gz PRRVJBZDRRRJCP-OALUTQOASA-N 1 0 344.455 2.625 50 30 EFEARO C=C1C(C)(C)[C@H]2CC[C@]1(C(=O)N1CCN(C)C3(CC[NH+](C)CC3)C1)C2 ZINC000067770872 202313314 /nfs/dbraw/zinc/31/33/14/202313314.db2.gz IUGRITTUNIQNJY-UWJYYQICSA-N 1 0 345.531 2.607 50 30 EFEARO O=S(=O)(NCC#CC[NH+]1CCCCC1)c1ccc2ccccc2c1 ZINC000075164798 202377171 /nfs/dbraw/zinc/37/71/71/202377171.db2.gz GBPYKKKCXBGJES-UHFFFAOYSA-N 1 0 342.464 2.607 50 30 EFEARO C=CCc1ccccc1OC[C@H](O)C[NH+]1CCC(c2cn[nH]c2)CC1 ZINC000065464275 201154584 /nfs/dbraw/zinc/15/45/84/201154584.db2.gz RGRSMCYGKUBAFB-LJQANCHMSA-N 1 0 341.455 2.758 50 30 EFEARO N#Cc1cccc(OCC[N@@H+]2CC[C@H](CNc3ncccc3C#N)C2)c1 ZINC000065512151 201155229 /nfs/dbraw/zinc/15/52/29/201155229.db2.gz IJZRIPSWIURJGF-QGZVFWFLSA-N 1 0 347.422 2.638 50 30 EFEARO C#Cc1ccc(CN2CC[N@H+](C3CCCCC3)[C@@H](CCO)C2)cc1 ZINC000023358381 212371349 /nfs/dbraw/zinc/37/13/49/212371349.db2.gz KAYYHVNTSLLGCQ-NRFANRHFSA-N 1 0 326.484 2.869 50 30 EFEARO O=C(C[n+]1cn(C(F)F)c2ccccc21)c1ccc2c(c1)OCCO2 ZINC000005814181 201664339 /nfs/dbraw/zinc/66/43/39/201664339.db2.gz GFCMQEHLKHRFJU-UHFFFAOYSA-N 1 0 345.325 2.978 50 30 EFEARO CCC[N@@H+]1CCc2nc(N)c(C#N)c(-c3ccc(OC)c(O)c3)c2C1 ZINC000071760693 203109203 /nfs/dbraw/zinc/10/92/03/203109203.db2.gz WFKDZKNMEAKEMF-UHFFFAOYSA-N 1 0 338.411 2.685 50 30 EFEARO Cn1cc(CN2CCC[N@H+](Cc3ccc(F)cc3)CC2)cc1C#N ZINC000072158276 203176416 /nfs/dbraw/zinc/17/64/16/203176416.db2.gz XMNQEXFKSDTASX-UHFFFAOYSA-N 1 0 326.419 2.744 50 30 EFEARO N#Cc1ccc(C(=O)N2CC[NH+]([C@H]3CCc4ccccc4C3)CC2)cc1 ZINC000072156990 203176644 /nfs/dbraw/zinc/17/66/44/203176644.db2.gz CYGOYMDCSLLHOJ-NRFANRHFSA-N 1 0 345.446 2.874 50 30 EFEARO Cc1cc(C)c(C#N)c(N[C@@H]2CCC[N@@H+](C3CCN(C)CC3)C2)n1 ZINC000072429598 203223375 /nfs/dbraw/zinc/22/33/75/203223375.db2.gz MPRVFJDVMJHDBI-MRXNPFEDSA-N 1 0 327.476 2.541 50 30 EFEARO Cc1c(C[N@H+]2CCCC[C@@H]2CCc2nccn2C)cc(C#N)n1C ZINC000077406865 203386573 /nfs/dbraw/zinc/38/65/73/203386573.db2.gz AQSVCQMTTAXKES-QGZVFWFLSA-N 1 0 325.460 2.926 50 30 EFEARO CCn1cc(C[NH+]2CCC(CCN3CCCC3=O)CC2)cc1C#N ZINC000077516436 203393283 /nfs/dbraw/zinc/39/32/83/203393283.db2.gz VTTFOFXMIHKRLD-UHFFFAOYSA-N 1 0 328.460 2.604 50 30 EFEARO C=CCn1nc(C(=O)N(C)C)c2c1CC[C@H]([NH2+]C1CCCCCC1)C2 ZINC000014752205 211761163 /nfs/dbraw/zinc/76/11/63/211761163.db2.gz ZQXUUNVSAGDTIS-INIZCTEOSA-N 1 0 344.503 2.941 50 30 EFEARO C[N@H+]1[C@@H]2CC[C@H]1CCN(C(=O)c1ccc(-c3ccc(C#N)nc3)cc1)C2 ZINC000426471333 247283630 /nfs/dbraw/zinc/28/36/30/247283630.db2.gz INHPZKWYHBQKNT-VQTJNVASSA-N 1 0 346.434 2.929 50 30 EFEARO CC/[NH+]=C1/S[C@@H](CS(=O)(=O)c2ccccc2)CN1C(C)C ZINC000004760209 210272994 /nfs/dbraw/zinc/27/29/94/210272994.db2.gz XQQWBSGOJUMBRW-UWZWCOGJSA-N 1 0 326.487 2.662 50 30 EFEARO N#Cc1ccc(NC(=O)NCC[N@@H+]2CC[C@@H](c3ccccc3)C2)cn1 ZINC000299794074 258099150 /nfs/dbraw/zinc/09/91/50/258099150.db2.gz HZYBHZACRVDPKC-MRXNPFEDSA-N 1 0 335.411 2.564 50 30 EFEARO N#Cc1ccc(O)c(-c2ccc(C(=O)NCC3CC[NH2+]CC3)cc2)c1 ZINC000534592021 270037164 /nfs/dbraw/zinc/03/71/64/270037164.db2.gz HOHYYCYUFSCINY-UHFFFAOYSA-N 1 0 335.407 2.660 50 30 EFEARO C[NH+]1CCN(c2c3c(c(C#N)c4nc5ccccc5n42)CCCC3)CC1 ZINC000000085697 273899081 /nfs/dbraw/zinc/89/90/81/273899081.db2.gz FRPPGQONZZIMSE-UHFFFAOYSA-N 1 0 345.450 2.990 50 30 EFEARO N#Cc1c(N)nc2c(c1-c1cnn(-c3ccccc3)c1)[C@H]1CC[C@@H](C2)[NH2+]1 ZINC000071552092 274918009 /nfs/dbraw/zinc/91/80/09/274918009.db2.gz GEUZFOKHNSJIKG-XJKSGUPXSA-N 1 0 342.406 2.737 50 30 EFEARO Cc1ccc(-n2cccn2)c(-c2c(C#N)c(N)nc3c2C[C@@H]([NH3+])CC3)c1 ZINC000071751761 301477941 /nfs/dbraw/zinc/47/79/41/301477941.db2.gz QENGSODPIRWKBL-ZDUSSCGKSA-N 1 0 344.422 2.513 50 30 EFEARO Cc1cccnc1C[C@@H](C)[NH2+]C1CCN(c2ccc(C#N)cn2)CC1 ZINC000095504416 473215826 /nfs/dbraw/zinc/21/58/26/473215826.db2.gz WHBWPGZEHMBAMR-MRXNPFEDSA-N 1 0 335.455 2.846 50 30 EFEARO COc1ccc(NC(=O)NCCC[N@H+](C)C2CCCC2)cc1C#N ZINC000096180104 473323580 /nfs/dbraw/zinc/32/35/80/473323580.db2.gz ZMXSYYYNBXDNSI-UHFFFAOYSA-N 1 0 330.432 2.953 50 30 EFEARO CN1C(=S)SC(C)(C)[C@H]1[N+](=O)Cc1ccc([N+](=O)[O-])cc1 ZINC000001309761 471384599 /nfs/dbraw/zinc/38/45/99/471384599.db2.gz CJDCUEUQJDOLDW-SHLUWWQESA-N 1 0 325.415 2.592 50 30 EFEARO CN1C(=S)SC(C)(C)[C@@H]1[N+](=O)Cc1cccc([N+](=O)[O-])c1 ZINC000001306805 471385330 /nfs/dbraw/zinc/38/53/30/471385330.db2.gz JTIBQTMTDWDUTR-LWHXSLQUSA-N 1 0 325.415 2.592 50 30 EFEARO O=C(C[n+]1ccc(C(=O)NCc2ccccc2)cc1)c1cccs1 ZINC000002359436 471407210 /nfs/dbraw/zinc/40/72/10/471407210.db2.gz DTZWPEDNMLCNHI-UHFFFAOYSA-O 1 0 337.424 2.849 50 30 EFEARO CC(C)[N@@H+](CC#CCC1(O)c2ccccc2-c2ccccc21)CCO ZINC000002469755 471408926 /nfs/dbraw/zinc/40/89/26/471408926.db2.gz PNRHKDLOMHYRIW-UHFFFAOYSA-N 1 0 335.447 2.999 50 30 EFEARO COc1ccc([C@@H]2N=C(Nc3ccc(Cl)cc3)NC(=[NH2+])N2)cc1 ZINC000003077723 471432034 /nfs/dbraw/zinc/43/20/34/471432034.db2.gz RFBGTHIOWPRFRD-AWEZNQCLSA-N 1 0 329.791 2.752 50 30 EFEARO C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[NH2+]Cc4ccco4)[C@H]3[C@H]3O[C@@]312 ZINC000004084953 471458499 /nfs/dbraw/zinc/45/84/99/471458499.db2.gz DPPIWYDVSJYNIM-SPRRPYHMSA-N 1 0 345.439 2.895 50 30 biogenic EFEARO CCOC(=O)c1cc[n+](CC(=O)C23CC4CC(CC(C4)C2)C3)cc1 ZINC000004764548 471473285 /nfs/dbraw/zinc/47/32/85/471473285.db2.gz ZQGASEYMYVVLIZ-UHFFFAOYSA-N 1 0 328.432 2.936 50 30 EFEARO COc1ccc(C[N+](=O)[C@H]2N(C)C(=S)SC2(C)C)cc1OC ZINC000004785785 471474592 /nfs/dbraw/zinc/47/45/92/471474592.db2.gz UUCHRGQESIXBCZ-ZLYHGVDXSA-N 1 0 340.470 2.701 50 30 EFEARO CCCCOCCCN1C=C(O)C(c2nc3ccc(C)cc3[nH]2)C1=[NH2+] ZINC000005182908 471489498 /nfs/dbraw/zinc/48/94/98/471489498.db2.gz OXXFQEKGXAKFKO-UHFFFAOYSA-N 1 0 342.443 2.590 50 30 EFEARO CCCOc1ccc(C(=O)ONC(=[NH2+])c2ccc(OC)cc2)cc1 ZINC000007668814 471628284 /nfs/dbraw/zinc/62/82/84/471628284.db2.gz SHGNFTXDBZCUEY-UHFFFAOYSA-N 1 0 328.368 2.961 50 30 EFEARO CCC(=O)Oc1ccc(C(=O)ONC(=[NH2+])c2ccc(C)cc2)cc1 ZINC000008570278 471694342 /nfs/dbraw/zinc/69/43/42/471694342.db2.gz QDSGQJXJPSTVOX-UHFFFAOYSA-N 1 0 326.352 2.788 50 30 EFEARO CC1(C)Cc2c(C#N)c(/N=C/N3CCOCC3)sc2C(C)(C)[NH2+]1 ZINC000013113850 471816471 /nfs/dbraw/zinc/81/64/71/471816471.db2.gz DDUSAGRCHSZJGP-YBFXNURJSA-N 1 0 332.473 2.771 50 30 EFEARO [NH2+]=C(Cc1ccc([N+](=O)[O-])cc1)NOC(=O)Cc1ccc(Cl)cc1 ZINC000013154593 471818703 /nfs/dbraw/zinc/81/87/03/471818703.db2.gz RSGFNNFQAKYEMB-UHFFFAOYSA-N 1 0 347.758 2.849 50 30 EFEARO Cc1nc(C2=C(N)N(C3CC(C)(C)[NH2+]C(C)(C)C3)CC2=O)sc1C ZINC000013685619 471839084 /nfs/dbraw/zinc/83/90/84/471839084.db2.gz GNEIBFOBEPPESP-UHFFFAOYSA-N 1 0 348.516 2.581 50 30 EFEARO C=CCC(=O)NC[C@@H]1CC[N@@H+](Cc2ccc(C(F)(F)F)nc2)C1 ZINC000067673404 472068897 /nfs/dbraw/zinc/06/88/97/472068897.db2.gz NQMRULLKQKNMSC-ZDUSSCGKSA-N 1 0 327.350 2.615 50 30 EFEARO C=C(C)COc1c(C[N@H+](C)C[C@@H](C)N2CCOCC2)cccc1OC ZINC000055090712 472138503 /nfs/dbraw/zinc/13/85/03/472138503.db2.gz UUIYUQGZEVXADX-QGZVFWFLSA-N 1 0 348.487 2.803 50 30 EFEARO Cc1ccsc1CN(CC[NH+](C)C)C(=O)c1ccc(C#N)nc1 ZINC000055211286 472152688 /nfs/dbraw/zinc/15/26/88/472152688.db2.gz ZBDAQIGUTZOGOD-UHFFFAOYSA-N 1 0 328.441 2.527 50 30 EFEARO Cc1ccc2ncccc2c1-c1c(C#N)c(N)nc2c1C[C@@H]([NH3+])CC2 ZINC000071764770 472562921 /nfs/dbraw/zinc/56/29/21/472562921.db2.gz QIEQDOKBBJMEGB-LBPRGKRZSA-N 1 0 329.407 2.875 50 30 EFEARO C=CCc1c(C)[nH+]c(N)nc1N1CCC[C@@H](OCc2ccccn2)C1 ZINC000091724626 472798321 /nfs/dbraw/zinc/79/83/21/472798321.db2.gz LSDJRVQZPQLJPB-MRXNPFEDSA-N 1 0 339.443 2.676 50 30 EFEARO C=CCn1cc(C[NH2+]C2CCN(c3ccc(Cl)nn3)CC2)c(C)n1 ZINC000063883685 472824075 /nfs/dbraw/zinc/82/40/75/472824075.db2.gz BBSLWINLEBFGRG-UHFFFAOYSA-N 1 0 346.866 2.580 50 30 EFEARO O[C@@]1(CN(CC#Cc2ccccc2)C2CC2)CCC[N@@H+]2CCCC[C@@H]21 ZINC000063883605 472824878 /nfs/dbraw/zinc/82/48/78/472824878.db2.gz WQWJUGQLWRRFTH-FGZHOGPDSA-N 1 0 338.495 2.882 50 30 EFEARO C=CCSc1nnc([C@H]2CCC[N@H+](Cc3cccnc3)C2)n1C ZINC000020855953 519089771 /nfs/dbraw/zinc/08/97/71/519089771.db2.gz ARIMOCDJKUXCOC-HNNXBMFYSA-N 1 0 329.473 2.868 50 30 EFEARO C=CC[C@H]([NH2+]CCCN1CCOCC1)c1ccc(OC)c(OC)c1 ZINC000020130076 519119267 /nfs/dbraw/zinc/11/92/67/519119267.db2.gz ZLTZFPJCRHMIIA-KRWDZBQOSA-N 1 0 334.460 2.633 50 30 EFEARO C=CCn1cc(C[NH2+][C@@H](C)C(=O)Nc2ccc(F)cc2C)c(C)n1 ZINC000055182598 519279847 /nfs/dbraw/zinc/27/98/47/519279847.db2.gz SXJNIOXYWCHDNE-AWEZNQCLSA-N 1 0 330.407 2.942 50 30 EFEARO COc1ccc(C=CC(=O)ONC(=[NH2+])c2ccc(C)cc2)cc1OC ZINC000004685134 523399971 /nfs/dbraw/zinc/39/99/71/523399971.db2.gz PDKRIRVZINDPDC-YRNVUSSQSA-N 1 0 340.379 2.889 50 30 EFEARO COc1ccc(CC(=[NH2+])NOC(=O)c2ccc(C)cc2)cc1OC ZINC000004673070 523864828 /nfs/dbraw/zinc/86/48/28/523864828.db2.gz KEPNFZRHCWHULF-UHFFFAOYSA-N 1 0 328.368 2.684 50 30 EFEARO Cc1c(CCO)sc[n+]1CC(=O)O[C@@H]1C[C@H](C)CC[C@@H]1C(C)C ZINC000004750923 525702266 /nfs/dbraw/zinc/70/22/66/525702266.db2.gz PXEDQFWOBVMMCP-FVQBIDKESA-N 1 0 340.509 2.883 50 30 EFEARO [NH2+]=C(Cc1ccc([N+](=O)[O-])cc1)NOC(=O)CCCc1ccccc1 ZINC000004600132 526815274 /nfs/dbraw/zinc/81/52/74/526815274.db2.gz ADORDKVBSCNMHZ-UHFFFAOYSA-N 1 0 341.367 2.976 50 30 EFEARO Cc1c[nH+]ccc1NCCNC(=O)CC1=C(c2ccccc2)CCC1=O ZINC000827801478 1267489547 /nfs/dbraw/zinc/48/95/47/1267489547.db2.gz JWTBIGKKUJWTGG-UHFFFAOYSA-N 1 0 349.434 2.547 50 30 EFEARO C[N@H+](Cc1ccc(C#CCO)s1)Cc1ccc(-n2cccn2)cc1 ZINC000952964969 1284925144 /nfs/dbraw/zinc/92/51/44/1284925144.db2.gz RBLLGXUURRVRQN-UHFFFAOYSA-N 1 0 337.448 2.910 50 30 EFEARO C[C@H](CN1CCc2ccccc2C1)[NH2+]Cc1ccc(C#CCO)s1 ZINC000952971753 1284942944 /nfs/dbraw/zinc/94/29/44/1284942944.db2.gz MLSNNNPZKZHUBE-MRXNPFEDSA-N 1 0 340.492 2.628 50 30 EFEARO O=C(c1ccccn1)[C@@H]1CCC[N@@H+](Cc2ccc(C#CCO)cc2)C1 ZINC000952975143 1284948335 /nfs/dbraw/zinc/94/83/35/1284948335.db2.gz DGZCKKNRNCBKHS-LJQANCHMSA-N 1 0 334.419 2.520 50 30 EFEARO CC(C)c1noc(C2CC[NH+](Cc3cc(C#CCO)cs3)CC2)n1 ZINC000952967252 1284962412 /nfs/dbraw/zinc/96/24/12/1284962412.db2.gz JCAVVSJXGGGALH-UHFFFAOYSA-N 1 0 345.468 2.978 50 30 EFEARO N#Cc1ccc(C[NH+]2CCC(Cn3nc(C4CC4)ccc3=O)CC2)cc1 ZINC000585501706 1094745194 /nfs/dbraw/zinc/74/51/94/1094745194.db2.gz CSYHHWANYWUQGV-UHFFFAOYSA-N 1 0 348.450 2.905 50 30 EFEARO C=CCC(=O)N1CCC[C@H]([NH+]2CCN(c3ccccc3C)CC2)C1 ZINC000055325555 214307632 /nfs/dbraw/zinc/30/76/32/214307632.db2.gz GISJLGMPAYKLHT-SFHVURJKSA-N 1 0 327.472 2.684 50 30 EFEARO C=CCc1cc(C[N@H+](C)C[C@H](C)N2CCOCC2)ccc1OCC ZINC000055326257 214307643 /nfs/dbraw/zinc/30/76/43/214307643.db2.gz FDHRMSHUIADVNN-KRWDZBQOSA-N 1 0 332.488 2.966 50 30 EFEARO COc1cc(C=NNC(N)=[NH2+])ccc1OCc1ccc(Cl)cc1 ZINC000004673077 210242853 /nfs/dbraw/zinc/24/28/53/210242853.db2.gz KYQYSANJUCXXCA-AWQFTUOYSA-N 1 0 332.791 2.535 50 30 EFEARO CCCCCCC[C@]1(C(=O)OCC)C[C@H](CSC(N)=[NH2+])OC1=O ZINC000100565118 219102210 /nfs/dbraw/zinc/10/22/10/219102210.db2.gz ABCDBOKKOWMMLP-MLGOLLRUSA-N 1 0 344.477 2.839 50 30 EFEARO COc1ccc(C(=O)[C@]2(C)N(O)[C@@H](C)C(c3cccs3)[N+]2=O)cc1 ZINC000004314864 210167065 /nfs/dbraw/zinc/16/70/65/210167065.db2.gz TUHVFKNTNUSOMW-APPDUMDISA-N 1 0 346.408 2.749 50 30 EFEARO CN(C)/C=N/c1ncc2c3ccccc3n(CC[NH+](C)C)c2c1C#N ZINC000004082815 210115362 /nfs/dbraw/zinc/11/53/62/210115362.db2.gz YITHKOBKHNYAFH-LPYMAVHISA-N 1 0 334.427 2.844 50 30 EFEARO Cc1ccc(C(=O)NC[C@H]2CC[N@H+](Cc3ccccc3C#N)C2)cn1 ZINC000067673048 215177508 /nfs/dbraw/zinc/17/75/08/215177508.db2.gz BMVRHPDIZCSZDH-MRXNPFEDSA-N 1 0 334.423 2.514 50 30 EFEARO CN1C(=S)S[C@](C)([N+](=O)Cc2ccc([N+](=O)[O-])cc2)C1(C)C ZINC000039366569 213233731 /nfs/dbraw/zinc/23/37/31/213233731.db2.gz XMENNPMGTNCEDS-FSEGOYHTSA-N 1 0 339.442 2.982 50 30 EFEARO Cc1c(C#N)c2ccccc2n1CC(=O)N1CCC[C@H]([NH+](C)C)CC1 ZINC000072159192 216049185 /nfs/dbraw/zinc/04/91/85/216049185.db2.gz FKBLTIXXSHNIEW-INIZCTEOSA-N 1 0 338.455 2.764 50 30 EFEARO C=CCc1cccc(Cl)c1OCCC[NH2+]CCN1CCOCC1 ZINC000020482450 212137076 /nfs/dbraw/zinc/13/70/76/212137076.db2.gz PSEDXZFIIYVTGR-UHFFFAOYSA-N 1 0 338.879 2.759 50 30 EFEARO O=C(C#Cc1ccccc1)N[C@H]1CCC[N@H+](CCc2ccccc2)C1 ZINC000012072317 211285773 /nfs/dbraw/zinc/28/57/73/211285773.db2.gz WDDWLMNGRWQESU-NRFANRHFSA-N 1 0 332.447 2.861 50 30 EFEARO N#Cc1cccc(N2C[C@@H](c3cccc(O)c3)[C@@H]3[C@H]2C2CC[NH+]3CC2)n1 ZINC000095376417 218309203 /nfs/dbraw/zinc/30/92/03/218309203.db2.gz ZDOXORFRNOZKRU-CEWLAPEOSA-N 1 0 346.434 2.725 50 30 EFEARO CCNC(=[NH+]CC)S[C@@H]1CC(=O)N(c2ccc(Cl)cc2)C1=O ZINC000004957372 210339316 /nfs/dbraw/zinc/33/93/16/210339316.db2.gz MBPUCDHIHDIIIU-GFCCVEGCSA-N 1 0 339.848 2.691 50 30 EFEARO N#Cc1ccc(NC(=O)NCC[N@@H+]2CC[C@H](c3ccccc3)C2)cn1 ZINC000299794063 258099027 /nfs/dbraw/zinc/09/90/27/258099027.db2.gz HZYBHZACRVDPKC-INIZCTEOSA-N 1 0 335.411 2.564 50 30 EFEARO CC[NH2+]CC#CCOC(=O)[C@@](O)(c1ccccc1)C1CCCCC1 ZINC000002583356 276264258 /nfs/dbraw/zinc/26/42/58/276264258.db2.gz SNIBJKHIKIIGPR-HXUWFJFHSA-N 1 0 329.440 2.611 50 30 world EFEARO Cc1ccc(-n2cccn2)c(-c2c(C#N)c(N)nc3c2C[C@H]([NH3+])CC3)c1 ZINC000071751762 301477854 /nfs/dbraw/zinc/47/78/54/301477854.db2.gz QENGSODPIRWKBL-CYBMUJFWSA-N 1 0 344.422 2.513 50 30 EFEARO Cc1noc(C)c1CCC[NH2+]C1CCN(c2ccc(C#N)cn2)CC1 ZINC000095497641 473213279 /nfs/dbraw/zinc/21/32/79/473213279.db2.gz ZXTVZJNCSJALTJ-UHFFFAOYSA-N 1 0 339.443 2.749 50 30 EFEARO N#Cc1cccc(CN2c3ccccc3NC3(CC[NH2+]CC3)C2=O)c1 ZINC000082100262 473289305 /nfs/dbraw/zinc/28/93/05/473289305.db2.gz ZSIUFAQRFUHRDK-UHFFFAOYSA-N 1 0 332.407 2.639 50 30 EFEARO CN1C(=S)SC(C)(C)[C@H]1[N+](=O)C=CCc1ccc([N+](=O)[O-])o1 ZINC000004785330 471475548 /nfs/dbraw/zinc/47/55/48/471475548.db2.gz XLGZOBVJNPYUNM-SUBRXADHSA-N 1 0 341.414 2.850 50 30 EFEARO O=C(C#Cc1ccccc1)N[C@@H]1CCC[N@@H+](C2Cc3ccccc3C2)C1 ZINC000012437730 471776160 /nfs/dbraw/zinc/77/61/60/471776160.db2.gz OBZZMGXZVBHYHA-OAQYLSRUSA-N 1 0 344.458 2.786 50 30 EFEARO CN(C)C=Nc1ncc2c3ccccc3n(CC[NH+](C)C)c2c1C#N ZINC000013115952 471816562 /nfs/dbraw/zinc/81/65/62/471816562.db2.gz YITHKOBKHNYAFH-UHFFFAOYSA-N 1 0 334.427 2.844 50 30 EFEARO [NH2+]=C(Nc1ccccc1)S[C@H]1CC(=O)N(c2ccc(F)cc2)C1=O ZINC000017859403 471965061 /nfs/dbraw/zinc/96/50/61/471965061.db2.gz ANVRIWSJMGQPAF-AWEZNQCLSA-N 1 0 343.383 2.837 50 30 EFEARO C=CCC[C@@H](C[N@H+](C)Cc1cccnc1)Oc1nccc(OC)n1 ZINC000067965973 472116377 /nfs/dbraw/zinc/11/63/77/472116377.db2.gz ZBBBSVKEFDVTGW-INIZCTEOSA-N 1 0 328.416 2.726 50 30 EFEARO COc1ccc(/C=N/[C@@H](C)CNS(=O)(=O)c2ccc(C)cc2)cc1 ZINC000102547862 472581579 /nfs/dbraw/zinc/58/15/79/472581579.db2.gz QUKRVYVFLFFLAD-SJPXOZHESA-N 1 0 346.452 2.790 50 30 EFEARO C=CCn1cc(C[N@H+]2CC[C@@H](c3cccc(OC)c3)[C@H](O)C2)c(C)n1 ZINC000065372541 472928216 /nfs/dbraw/zinc/92/82/16/472928216.db2.gz ONBRFIBNJFNSDT-VQTJNVASSA-N 1 0 341.455 2.737 50 30 EFEARO N#Cc1ccccc1-c1ccc(C[NH+]2CCC3(CNC(=O)C3)CC2)o1 ZINC000065493314 472955380 /nfs/dbraw/zinc/95/53/80/472955380.db2.gz QMYCZSGQDFTYCJ-UHFFFAOYSA-N 1 0 335.407 2.920 50 30 EFEARO N#Cc1ccccc1OCC[N@@H+]1CC[C@@H](CNc2ncccc2C#N)C1 ZINC000065512093 472961747 /nfs/dbraw/zinc/96/17/47/472961747.db2.gz YTMPJMPOXPMJGJ-INIZCTEOSA-N 1 0 347.422 2.638 50 30 EFEARO O=C(NCC#CC[NH+]1CCCCC1)c1cccc(Br)c1 ZINC000075164753 473144243 /nfs/dbraw/zinc/14/42/43/473144243.db2.gz VZJXOAAKNCZIMC-UHFFFAOYSA-N 1 0 335.245 2.668 50 30 EFEARO N#Cc1ccc(NC[C@@H]2CC[N@@H+](C[C@H](O)c3cccc(F)c3)C2)nc1 ZINC000225218353 474203761 /nfs/dbraw/zinc/20/37/61/474203761.db2.gz FINNZIGBMIQRMS-YJBOKZPZSA-N 1 0 340.402 2.560 50 30 EFEARO N#Cc1ccc(NC[C@@H]2CC[N@@H+](C[C@H](O)c3ccccc3F)C2)nc1 ZINC000225343433 474207051 /nfs/dbraw/zinc/20/70/51/474207051.db2.gz PAMYFXQIUZNARL-YJBOKZPZSA-N 1 0 340.402 2.560 50 30 EFEARO C=CCn1c(C[N@H+]2CC[C@]3(OC)CC[C@@H](O)C[C@H]23)nc2ccccc21 ZINC000299780980 476153760 /nfs/dbraw/zinc/15/37/60/476153760.db2.gz CQMWOVXMEMMJHB-MOXGXCLJSA-N 1 0 341.455 2.727 50 30 EFEARO C[N@@H+]1CCC[C@H]1CCNC(=O)c1ccc(-c2cc(C#N)ccn2)cc1 ZINC000426628264 477729557 /nfs/dbraw/zinc/72/95/57/477729557.db2.gz NFHXDLQCTYKUNV-SFHVURJKSA-N 1 0 334.423 2.834 50 30 EFEARO C[N@@H+]1CC[C@](C)(CNC(=O)N2CCC(C#N)(c3ccccc3)CC2)C1 ZINC000426699939 477740805 /nfs/dbraw/zinc/74/08/05/477740805.db2.gz MDMDGDJZMVGUGU-LJQANCHMSA-N 1 0 340.471 2.595 50 30 EFEARO N#Cc1ccc2ncnc(N[C@H]3CC[C@H]([NH+]4CCOCC4)CC3)c2c1 ZINC000584639848 479196666 /nfs/dbraw/zinc/19/66/66/479196666.db2.gz HVQXFGHHSFTACS-WKILWMFISA-N 1 0 337.427 2.557 50 30 EFEARO C=C(C)COc1ccccc1C[NH2+]Cc1ccc(S(N)(=O)=O)cc1 ZINC000055403846 518622414 /nfs/dbraw/zinc/62/24/14/518622414.db2.gz QJUMERIMCIAYJU-UHFFFAOYSA-N 1 0 346.452 2.579 50 30 EFEARO C=CCN(Cc1ccccc1OC)C(=O)CC[C@@H](C)[NH+]1CCOCC1 ZINC000055118961 518785590 /nfs/dbraw/zinc/78/55/90/518785590.db2.gz SVBWVRIRHXMJOA-QGZVFWFLSA-N 1 0 346.471 2.711 50 30 EFEARO C=CCN(Cc1ccccc1OCC)C(=O)C[C@@H](C)[NH+]1CCOCC1 ZINC000055405128 518787623 /nfs/dbraw/zinc/78/76/23/518787623.db2.gz FCIMVLHYEZEZAD-QGZVFWFLSA-N 1 0 346.471 2.711 50 30 EFEARO C=CCN1C(=O)CC[C@H]1CC[NH2+]Cc1cc2c(cc1Cl)OCO2 ZINC000015068259 518835262 /nfs/dbraw/zinc/83/52/62/518835262.db2.gz CKQPWWHXSLOMDV-ZDUSSCGKSA-N 1 0 336.819 2.725 50 30 EFEARO C=CCn1c(SCc2cc(OC)ccn2)nnc1C1CC[NH2+]CC1 ZINC000426383427 534444269 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ZINC000077421725 472525195 /nfs/dbraw/zinc/52/51/95/472525195.db2.gz YFGKGMVJVNEWPL-LJQANCHMSA-N 1 0 337.398 2.826 50 30 EFEARO CN(C[C@@H]1Cc2ccccc2C[N@@H+]1C)C(=O)c1cc(F)cc(C#N)c1 ZINC000077421726 472525265 /nfs/dbraw/zinc/52/52/65/472525265.db2.gz YFGKGMVJVNEWPL-IBGZPJMESA-N 1 0 337.398 2.826 50 30 EFEARO CC(=O)Nc1ccc(S(=O)(=O)c2ccc(/[NH+]=C/N(C)C)cc2)cc1 ZINC000071767227 472563074 /nfs/dbraw/zinc/56/30/74/472563074.db2.gz OGCCYXBKANMJFP-LDADJPATSA-N 1 0 345.424 2.699 50 30 EFEARO O=C(C[N+](=O)[C@@H]1CCCC1=NO)c1ccc(Br)cc1 ZINC000102198484 472567148 /nfs/dbraw/zinc/56/71/48/472567148.db2.gz FNFRELLIMRSRID-DZBULWGWSA-N 1 0 325.162 2.596 50 30 EFEARO C=CCc1c(C)[nH+]c(N)nc1N1CCC[C@H](OCc2ccccn2)C1 ZINC000091724624 472797848 /nfs/dbraw/zinc/79/78/48/472797848.db2.gz LSDJRVQZPQLJPB-INIZCTEOSA-N 1 0 339.443 2.676 50 30 EFEARO C=CC[C@]1(CO)CCC[N@@H+](C2CCN(C(=O)c3ccccc3)CC2)C1 ZINC000091872947 472819805 /nfs/dbraw/zinc/81/98/05/472819805.db2.gz JFHVFRHTOZYEFC-NRFANRHFSA-N 1 0 342.483 2.942 50 30 EFEARO C=CC[C@@]1(CO)CCC[N@@H+](C2CCN(C(=O)c3ccccc3)CC2)C1 ZINC000091872950 472820449 /nfs/dbraw/zinc/82/04/49/472820449.db2.gz JFHVFRHTOZYEFC-OAQYLSRUSA-N 1 0 342.483 2.942 50 30 EFEARO N#Cc1ccc(NC[C@H]2CC[N@@H+](C[C@@H](O)c3cccc(F)c3)C2)nc1 ZINC000065496598 472957486 /nfs/dbraw/zinc/95/74/86/472957486.db2.gz FINNZIGBMIQRMS-CRAIPNDOSA-N 1 0 340.402 2.560 50 30 EFEARO O=C(COc1ccc2ccccc2c1)NCC#CC[NH+]1CCCCC1 ZINC000075164757 473144255 /nfs/dbraw/zinc/14/42/55/473144255.db2.gz NVNAZKIQHFRBIR-UHFFFAOYSA-N 1 0 336.435 2.824 50 30 EFEARO C[NH+](C)C[C@H]1COCCN(Cc2ccc(-c3ccccc3C#N)o2)C1 ZINC000215148838 474137806 /nfs/dbraw/zinc/13/78/06/474137806.db2.gz YBCHOZJJHFJYLS-MRXNPFEDSA-N 1 0 339.439 2.828 50 30 EFEARO CCC[N@@H+]1CC[C@@H](NC(=O)N2CCC(C#N)(c3ccccc3)CC2)C1 ZINC000584892173 479272322 /nfs/dbraw/zinc/27/23/22/479272322.db2.gz OMMAZGAAGIQHIW-GOSISDBHSA-N 1 0 340.471 2.738 50 30 EFEARO C=C(C)COc1ccccc1C[NH2+]CCNC(=O)c1ccncc1 ZINC000055371584 518621009 /nfs/dbraw/zinc/62/10/09/518621009.db2.gz WUDXUKZUCKXKJT-UHFFFAOYSA-N 1 0 325.412 2.556 50 30 EFEARO COc1ccccc1CC(=[NH2+])NOC(=O)Cc1ccc(Cl)cc1 ZINC000004191676 524367744 /nfs/dbraw/zinc/36/77/44/524367744.db2.gz NFQTUMDGPVPLFQ-UHFFFAOYSA-N 1 0 332.787 2.949 50 30 EFEARO [NH2+]=C(Cc1ccc(Cl)cc1)NOC(=O)c1cccc([N+](=O)[O-])c1 ZINC000004682079 526814995 /nfs/dbraw/zinc/81/49/95/526814995.db2.gz YXONUVSRCDIHGI-UHFFFAOYSA-N 1 0 333.731 2.920 50 30 EFEARO Cn1cc(C[NH+]2CCC(c3nnc4n3CCCCC4)CC2)cc1C#N ZINC000670454639 547492614 /nfs/dbraw/zinc/49/26/14/547492614.db2.gz YHKHTYGMPWMERI-UHFFFAOYSA-N 1 0 338.459 2.594 50 30 EFEARO N#Cc1cc(C[NH+]2CCC(CNC(=O)c3cccs3)CC2)c[nH]1 ZINC000826756095 1267294052 /nfs/dbraw/zinc/29/40/52/1267294052.db2.gz RMTCOUNQNJDQQJ-UHFFFAOYSA-N 1 0 328.441 2.590 50 30 EFEARO C[C@@H](CN(C)C(=O)c1cccc(C#CC(C)(C)O)c1)C[NH+]1CCCC1 ZINC001506406111 1405754405 /nfs/dbraw/zinc/75/44/05/1405754405.db2.gz MMQIRAGWYQBGQT-KRWDZBQOSA-N 1 0 342.483 2.613 50 30 EFEARO Cc1nccn1CC[C@H]1CCCC[N@@H+]1Cc1ccc(C#CCO)cc1 ZINC001506417974 1405759792 /nfs/dbraw/zinc/75/97/92/1405759792.db2.gz CYSLAKASFWVSMK-OAQYLSRUSA-N 1 0 337.467 2.980 50 30 EFEARO C=CCn1nc(C(=O)N2CCCCCC2)c2c1CC[C@H]([NH+](C)C)C2 ZINC000014753805 719227370 /nfs/dbraw/zinc/22/73/70/719227370.db2.gz OQVBXQSDXNUAMC-HNNXBMFYSA-N 1 0 330.476 2.504 50 30 EFEARO CC[N@@H+]1CCCC[C@@H]1C(=O)N1CCC(C#N)(c2ccccc2)CC1 ZINC000097637983 219043437 /nfs/dbraw/zinc/04/34/37/219043437.db2.gz GKACTYAOFNMXFN-GOSISDBHSA-N 1 0 325.456 2.945 50 30 EFEARO CC(C)(O)C#Cc1ccc(C[N@@H+]2CCC[C@H](c3ccncn3)C2)cc1 ZINC000097730190 219052099 /nfs/dbraw/zinc/05/20/99/219052099.db2.gz UFBOCMZICAHTEQ-IBGZPJMESA-N 1 0 335.451 2.979 50 30 EFEARO C=CCOc1ccc(C[N@H+]2CC[C@H](C(=O)NCC)C2)cc1CC=C ZINC000055131209 214277205 /nfs/dbraw/zinc/27/72/05/214277205.db2.gz KCTPCEHWOZRGDF-SFHVURJKSA-N 1 0 328.456 2.938 50 30 EFEARO C=CCC(=O)N1CCC[C@@H]([NH+]2CCN(c3ccccc3C)CC2)C1 ZINC000055325554 214307170 /nfs/dbraw/zinc/30/71/70/214307170.db2.gz GISJLGMPAYKLHT-GOSISDBHSA-N 1 0 327.472 2.684 50 30 EFEARO C=CCc1cc(C[NH2+][C@H]2CCCCNC2=O)cc(OC)c1OC(C)C ZINC000055271737 214298743 /nfs/dbraw/zinc/29/87/43/214298743.db2.gz TVKNINFPGRFMFM-KRWDZBQOSA-N 1 0 346.471 2.969 50 30 EFEARO [NH2+]=C(Nc1ccccc1)S[C@@H]1CC(=O)N(c2ccccc2)C1=O ZINC000100313867 219096921 /nfs/dbraw/zinc/09/69/21/219096921.db2.gz QQHWMGNTOIDKGE-CQSZACIVSA-N 1 0 325.393 2.698 50 30 EFEARO C=CCn1ncc(C[NH+]2CCC(O)(c3ccc(C)cn3)CC2)c1C ZINC000067935367 215254587 /nfs/dbraw/zinc/25/45/87/215254587.db2.gz GKSLJRYNZUGZGB-UHFFFAOYSA-N 1 0 326.444 2.565 50 30 EFEARO C=CCOc1ccccc1CN1CC[N@@H+](CC(C)C)[C@H](CCO)C1 ZINC000104459225 219388081 /nfs/dbraw/zinc/38/80/81/219388081.db2.gz ITDTVNOGAXKMDY-LJQANCHMSA-N 1 0 332.488 2.776 50 30 EFEARO C[NH+]1CCC(N(CCc2ccccc2)C(=O)c2ccc(C#N)nc2)CC1 ZINC000072480661 216260778 /nfs/dbraw/zinc/26/07/78/216260778.db2.gz GUYDIFSQQVGGJA-UHFFFAOYSA-N 1 0 348.450 2.732 50 30 EFEARO COc1ccc(NC(=O)NCC#CC[NH+](C(C)C)C(C)C)cc1OC ZINC000075164520 216592795 /nfs/dbraw/zinc/59/27/95/216592795.db2.gz QZHBHASEJNCDDB-UHFFFAOYSA-N 1 0 347.459 2.948 50 30 EFEARO N#CC1CCN(C(=O)NC2CC[NH+](CCc3ccccc3)CC2)CC1 ZINC000195326365 240220629 /nfs/dbraw/zinc/22/06/29/240220629.db2.gz BWNXLSWGANKDRL-UHFFFAOYSA-N 1 0 340.471 2.639 50 30 EFEARO C=C(C)C[NH+]1CCN(c2nc3sc(C)c(C)c3c3ncnn32)CC1 ZINC000013626404 211594422 /nfs/dbraw/zinc/59/44/22/211594422.db2.gz HWIVITUXOGNSAS-UHFFFAOYSA-N 1 0 342.472 2.654 50 30 EFEARO C=CCn1cc(CN2C[C@@H](c3ccc(OC)cc3)[C@H]([NH+](C)C)C2)cn1 ZINC000091649828 218039864 /nfs/dbraw/zinc/03/98/64/218039864.db2.gz ZSBYNAIYCGJTDB-VQTJNVASSA-N 1 0 340.471 2.607 50 30 EFEARO C=CC[C@]1(CO)CCC[N@@H+](Cc2cc(C(N)=O)oc2C(C)(C)C)C1 ZINC000091829194 218071635 /nfs/dbraw/zinc/07/16/35/218071635.db2.gz KYNJFMBWALAQIT-IBGZPJMESA-N 1 0 334.460 2.827 50 30 EFEARO N#Cc1ccccc1CN1C[C@H]2CC[C@@H]1C[N@@H+](C1CCOCC1)C2 ZINC000095378094 218310785 /nfs/dbraw/zinc/31/07/85/218310785.db2.gz RSZKJUAPPHGWNV-OXQOHEQNSA-N 1 0 325.456 2.633 50 30 EFEARO O=C(C[n+]1ccc(-c2ccccc2F)nc1)c1ccc([N+](=O)[O-])cc1 ZINC000005717642 210523435 /nfs/dbraw/zinc/52/34/35/210523435.db2.gz PMSKMDDZTXFBPF-UHFFFAOYSA-N 1 0 338.318 2.966 50 30 EFEARO CN(C)/C=[NH+]/c1ccn(-c2ncc(C(F)(F)F)cc2Cl)c(=O)n1 ZINC000005197822 210412009 /nfs/dbraw/zinc/41/20/09/210412009.db2.gz RSNBZNAKLDLMAT-FBCYGCLPSA-N 1 0 345.712 2.521 50 30 EFEARO Cc1[nH]c2ccc(C#N)cc2c1CCNC(=O)[C@@H]1CCCCC[N@H+]1C ZINC000097323917 219011520 /nfs/dbraw/zinc/01/15/20/219011520.db2.gz ZUVPQVCGYGYCCG-IBGZPJMESA-N 1 0 338.455 2.881 50 30 EFEARO OCC#Cc1csc(CN2CCC[N@@H+](C3CCCCC3)CC2)c1 ZINC000065428127 258012184 /nfs/dbraw/zinc/01/21/84/258012184.db2.gz ULTGROSOMURPHK-UHFFFAOYSA-N 1 0 332.513 2.932 50 30 EFEARO C=CC[NH2+]Cc1ccc(Oc2nnnn2-c2ccccc2)c(OC)c1 ZINC000013717758 258017612 /nfs/dbraw/zinc/01/76/12/258017612.db2.gz ZHMBHSXTXFLGDP-UHFFFAOYSA-N 1 0 337.383 2.739 50 30 EFEARO Cc1ccc(NC(=O)NC2CC[NH+](C[C@H]3CCCO3)CC2)cc1C#N ZINC000299761720 258078496 /nfs/dbraw/zinc/07/84/96/258078496.db2.gz NFAIFDAAULARAO-GOSISDBHSA-N 1 0 342.443 2.632 50 30 EFEARO CC[N@H+](C)C1(Cn2ccc3nc(O)c(C#N)cc3c2=O)CCCCC1 ZINC000067867938 276068967 /nfs/dbraw/zinc/06/89/67/276068967.db2.gz SBJZWXDPEFVBLQ-UHFFFAOYSA-N 1 0 340.427 2.628 50 30 EFEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](C[NH2+]CC(OC)OC)[C@H]3C[C@H]12 ZINC000012659873 277812444 /nfs/dbraw/zinc/81/24/44/277812444.db2.gz QLQWTPOKMDDMPR-PPLBCVRQSA-N 1 0 337.460 2.509 50 30 biogenic EFEARO Cc1cccnc1C[C@H](C)[NH2+]C1CCN(c2ccc(C#N)cn2)CC1 ZINC000095504417 473215656 /nfs/dbraw/zinc/21/56/56/473215656.db2.gz WHBWPGZEHMBAMR-INIZCTEOSA-N 1 0 335.455 2.846 50 30 EFEARO C[NH+]1CCN(C[C@@H](C#N)Cc2cc(-c3ccccc3Cl)on2)CC1 ZINC000096319413 473375407 /nfs/dbraw/zinc/37/54/07/473375407.db2.gz DXRIJRWXZCZAHA-CQSZACIVSA-N 1 0 344.846 2.925 50 30 EFEARO C[N+]1(CC#CCC2(O)c3ccccc3-c3ccccc32)CCOCC1 ZINC000001803856 471398317 /nfs/dbraw/zinc/39/83/17/471398317.db2.gz DAFWTYMPEYYXLW-UHFFFAOYSA-N 1 0 334.439 2.773 50 30 EFEARO CNC(=O)c1[nH]cnc1NC(=NC1CCCCC1)Nc1ccccc1 ZINC000008654341 471697314 /nfs/dbraw/zinc/69/73/14/471697314.db2.gz MUWUVMAGAOGNKR-UHFFFAOYSA-N 1 0 340.431 2.791 50 30 EFEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(C)=O)[C@@H]1c1ccccc1 ZINC000022063546 472008747 /nfs/dbraw/zinc/00/87/47/472008747.db2.gz UGGLAEKPPBRULI-KRWDZBQOSA-N 1 0 330.428 2.703 50 30 EFEARO CCc1nc(C#N)c(NC[C@@H](c2ccc(N(C)C)cc2)[NH+](C)C)o1 ZINC000027991071 472207076 /nfs/dbraw/zinc/20/70/76/472207076.db2.gz ZFAATRFGEKAWFQ-INIZCTEOSA-N 1 0 327.432 2.889 50 30 EFEARO C[N@H+](CC#CCNC(=O)CSC1CCCC1)Cc1ccccc1 ZINC000085470598 472251747 /nfs/dbraw/zinc/25/17/47/472251747.db2.gz QXHCVFGTZGZRID-UHFFFAOYSA-N 1 0 330.497 2.914 50 30 EFEARO O=[N+]([O-])c1ccc(N2CCCC2)cc1N=NC1C[NH+]2CCC1CC2 ZINC000057095743 472382740 /nfs/dbraw/zinc/38/27/40/472382740.db2.gz YWHFCEWLEJVQIU-KNTRCKAVSA-N 1 0 329.404 2.689 50 30 EFEARO CN1C(=S)S[C@@](C)([N+](=O)Cc2cccc([N+](=O)[O-])c2)C1(C)C ZINC000100265160 472526539 /nfs/dbraw/zinc/52/65/39/472526539.db2.gz JVHRRIFYMPBRGR-BRYYZUPOSA-N 1 0 339.442 2.982 50 30 EFEARO C=CCC[N@H+]1CCC[C@]2(CCC(=O)N(Cc3cnc(C)cn3)C2)C1 ZINC000077452557 472529540 /nfs/dbraw/zinc/52/95/40/472529540.db2.gz KIHMMCLXVAZXHY-IBGZPJMESA-N 1 0 328.460 2.566 50 30 EFEARO C=CCC[N@@H+]1CCC[C@@]2(CCC(=O)N(CCc3ccccn3)C2)C1 ZINC000077539643 472550372 /nfs/dbraw/zinc/55/03/72/472550372.db2.gz XGSAHXITZSSVFD-HXUWFJFHSA-N 1 0 327.472 2.905 50 30 EFEARO CC(=O)Nc1cc(C2=CCC[N@H+](Cc3cccc(C#N)c3)C2)nn1C ZINC000065529514 472968522 /nfs/dbraw/zinc/96/85/22/472968522.db2.gz WCPGZFUWCNPNCF-UHFFFAOYSA-N 1 0 335.411 2.539 50 30 EFEARO C[C@@H](Oc1ccccc1)C(=O)NCC#CC[N@H+](C)Cc1ccccc1 ZINC000075165130 473144223 /nfs/dbraw/zinc/14/42/23/473144223.db2.gz AIUKTUZNXFAJGY-GOSISDBHSA-N 1 0 336.435 2.706 50 30 EFEARO CC(C)[NH+](CC#CCNS(=O)(=O)c1ccc(Cl)cc1)C(C)C ZINC000075164549 473144458 /nfs/dbraw/zinc/14/44/58/473144458.db2.gz FTABAJBHYVSQPL-UHFFFAOYSA-N 1 0 342.892 2.741 50 30 EFEARO C=CCn1nc(C)c(C[N@@H+]2C[C@H]3CC[C@@H](C2)C(=O)N3CC2CC2)c1C ZINC000095388550 473194755 /nfs/dbraw/zinc/19/47/55/473194755.db2.gz SBGWIZROIZDNPR-ZWKOTPCHSA-N 1 0 342.487 2.519 50 30 EFEARO C[C@H](c1nc(C2CC2)no1)N1CC[C@@H](CNc2ccc(C#N)cn2)C1 ZINC000222201520 474167069 /nfs/dbraw/zinc/16/70/69/474167069.db2.gz JZZKJWJVSZHBTG-OCCSQVGLSA-N 1 0 338.415 2.709 50 30 EFEARO N#Cc1cccnc1NC[C@@H]1CC[N@@H+](C[C@H](O)c2cccc(F)c2)C1 ZINC000225218835 474206155 /nfs/dbraw/zinc/20/61/55/474206155.db2.gz QGKUBMGETATFFI-KSSFIOAISA-N 1 0 340.402 2.560 50 30 EFEARO N#Cc1cccc(C(=O)NC[C@H](c2ccoc2)N2CCSCC2)c1 ZINC000245015278 474570193 /nfs/dbraw/zinc/57/01/93/474570193.db2.gz LUCAEIUDFGQEGQ-QGZVFWFLSA-N 1 0 341.436 2.671 50 30 EFEARO C=CCNC(=O)CC[NH+]1CCC(c2nc3cc(C)ccc3[nH]2)CC1 ZINC000252500745 474682803 /nfs/dbraw/zinc/68/28/03/474682803.db2.gz TUWXBPSRPYYJIA-UHFFFAOYSA-N 1 0 326.444 2.743 50 30 EFEARO C=C[C@H]1CCN(C(=O)NC2CC[NH+](CCc3ccccc3)CC2)C1 ZINC000584897109 479275972 /nfs/dbraw/zinc/27/59/72/479275972.db2.gz UIWMZHILOGWGSN-KRWDZBQOSA-N 1 0 327.472 2.911 50 30 EFEARO C=C(C)COc1ccccc1C(=O)NC[C@H]1CCC[N@@H+](CCOC)C1 ZINC000055402344 518620526 /nfs/dbraw/zinc/62/05/26/518620526.db2.gz IJNXLCGPOMBIOU-QGZVFWFLSA-N 1 0 346.471 2.730 50 30 EFEARO C=CCn1cc(C[NH2+]CCc2nc(C)cc(C(F)(F)F)n2)c(C)n1 ZINC000055344165 519279894 /nfs/dbraw/zinc/27/98/94/519279894.db2.gz UVWWABMJTGNZCE-UHFFFAOYSA-N 1 0 339.365 2.827 50 30 EFEARO COc1ccc(C(=O)C[n+]2ccc(-c3cccs3)nc2)cc1OC ZINC000006247009 523594475 /nfs/dbraw/zinc/59/44/75/523594475.db2.gz AUASQXFQXHOCTO-UHFFFAOYSA-N 1 0 341.412 2.998 50 30 EFEARO C[N@@H+]1CCC[C@H]1CCNC(=O)c1cccc(-c2cccc(C#N)n2)c1 ZINC000426392747 536390278 /nfs/dbraw/zinc/39/02/78/536390278.db2.gz IARTVZLFXWCBCV-SFHVURJKSA-N 1 0 334.423 2.834 50 30 EFEARO Cc1ncn(CC2CC[NH+](Cc3ccc(C#N)cc3)CC2)c(=O)c1C ZINC000585632672 1281870797 /nfs/dbraw/zinc/87/07/97/1281870797.db2.gz SFVLTRMUOUMSLT-UHFFFAOYSA-N 1 0 336.439 2.644 50 30 EFEARO CN1Cc2ccccc2C[C@@H]1C[N@H+](C)Cc1cc(C#CCO)cs1 ZINC000952966642 1284963211 /nfs/dbraw/zinc/96/32/11/1284963211.db2.gz IPJNSINQFCUBEL-LJQANCHMSA-N 1 0 340.492 2.580 50 30 EFEARO C=CCn1nc(C(=O)N2CCCCCC2)c2c1CC[C@H]([NH2+]C1CC1)C2 ZINC000014540511 1311159157 /nfs/dbraw/zinc/15/91/57/1311159157.db2.gz CZHUXHJJJYQGKD-INIZCTEOSA-N 1 0 342.487 2.695 50 30 EFEARO C=CCn1nc(C(=O)N2CCCCC2)c2c1CC[C@H]([NH2+]C(C)C)C2 ZINC000014543034 1311160779 /nfs/dbraw/zinc/16/07/79/1311160779.db2.gz CAVBUILIQHRZBQ-HNNXBMFYSA-N 1 0 330.476 2.551 50 30 EFEARO CN(CC[N@H+](C)C1CCCC1)C(=O)c1ccc(C#CC(C)(C)O)cc1 ZINC001506416030 1405758857 /nfs/dbraw/zinc/75/88/57/1405758857.db2.gz SBZJFBPVQJGUJN-UHFFFAOYSA-N 1 0 342.483 2.755 50 30 EFEARO N#Cc1ccccc1N1CC[NH+]([C@H]2CCN(c3ccccc3)C2)CC1 ZINC001506420171 1405760656 /nfs/dbraw/zinc/76/06/56/1405760656.db2.gz WVUYLSSNXHGTTQ-FQEVSTJZSA-N 1 0 332.451 2.959 50 30 EFEARO C[C@@H]1C[C@@](O)(C#CC(C)(C)OC(=O)c2ccccc2)[C@H](C)C[N@@H+]1C ZINC000004690289 210249377 /nfs/dbraw/zinc/24/93/77/210249377.db2.gz VUEVYIBTFKAOPT-QINHECLXSA-N 1 0 329.440 2.717 50 30 EFEARO C[C@@H]1C[C@](O)(C#CC(C)(C)OC(=O)c2ccccc2)[C@H](C)C[N@@H+]1C ZINC000004690287 210249129 /nfs/dbraw/zinc/24/91/29/210249129.db2.gz VUEVYIBTFKAOPT-JXXFODFXSA-N 1 0 329.440 2.717 50 30 EFEARO CCNC(=[NH+]CC)S[C@@H]1CC(=O)N(c2cccc(Cl)c2)C1=O ZINC000017242937 201987874 /nfs/dbraw/zinc/98/78/74/201987874.db2.gz KVZNZPAIRBYLEN-GFCCVEGCSA-N 1 0 339.848 2.691 50 30 EFEARO N#C[C@H]1CCCN(c2ncnc3c2CC[N@H+](Cc2ccccc2)CC3)C1 ZINC000072478533 283065227 /nfs/dbraw/zinc/06/52/27/283065227.db2.gz SAQZKWMXJVQACE-GOSISDBHSA-N 1 0 347.466 2.817 50 30 EFEARO C=CC[N@@H+](C)C[C@@]1(O)CCCN(Cc2ccc(C(C)C)cc2)C1=O ZINC000067803445 202335871 /nfs/dbraw/zinc/33/58/71/202335871.db2.gz JRWJDIPLLUKZPM-FQEVSTJZSA-N 1 0 330.472 2.781 50 30 EFEARO COc1ccc(CC[N@@H+]2CC[C@H](CNc3ccc(C#N)cn3)C2)cc1 ZINC000065531122 201155256 /nfs/dbraw/zinc/15/52/56/201155256.db2.gz JOXQDEXFDXZYRC-GOSISDBHSA-N 1 0 336.439 2.938 50 30 EFEARO CCOc1cc(C=NNC(N)=[NH2+])ccc1OCc1ccc(Cl)cc1 ZINC000004151800 201591375 /nfs/dbraw/zinc/59/13/75/201591375.db2.gz JIZJRSNIKWMADT-UFFVCSGVSA-N 1 0 346.818 2.925 50 30 EFEARO Cc1c([C@@H]2CCOC(C)(C)C2)nc(N)c(C#N)c1C1CC[NH2+]CC1 ZINC000071712017 203103798 /nfs/dbraw/zinc/10/37/98/203103798.db2.gz DZDGEJHFIZEHMJ-CQSZACIVSA-N 1 0 328.460 2.984 50 30 EFEARO C[NH+](C)C[C@]1(O)CCCN(Cc2ccc(-c3ccccc3C#N)o2)C1 ZINC000072453904 203227257 /nfs/dbraw/zinc/22/72/57/203227257.db2.gz CYFHHUWLXXYBQU-HXUWFJFHSA-N 1 0 339.439 2.707 50 30 EFEARO CC[N@@H+](Cc1cnn(C)c1)C[C@H]1CC[C@@H](Cc2cccc(C#N)c2)O1 ZINC000072475390 203231315 /nfs/dbraw/zinc/23/13/15/203231315.db2.gz DSNJXKHUDCYGGX-VQTJNVASSA-N 1 0 338.455 2.904 50 30 EFEARO CCn1cc(C[N@@H+]2CCC[C@]3(CCC(=O)N(C4CC4)C3)C2)cc1C#N ZINC000077456985 203389311 /nfs/dbraw/zinc/38/93/11/203389311.db2.gz QVEZOCJLNGYTEU-FQEVSTJZSA-N 1 0 340.471 2.747 50 30 EFEARO CCn1cc(C[N@@H+]2CCC[C@@]3(CCC(=O)N(C4CC4)C3)C2)cc1C#N ZINC000077456988 203389415 /nfs/dbraw/zinc/38/94/15/203389415.db2.gz QVEZOCJLNGYTEU-HXUWFJFHSA-N 1 0 340.471 2.747 50 30 EFEARO C=CCn1nc(C(=O)N2CCCCC2)c2c1CC[C@@H]([NH2+]C(C)C)C2 ZINC000014543033 211743684 /nfs/dbraw/zinc/74/36/84/211743684.db2.gz CAVBUILIQHRZBQ-OAHLLOKOSA-N 1 0 330.476 2.551 50 30 EFEARO C=CCn1c(SCCc2cccc(C)n2)nnc1C1CC[NH2+]CC1 ZINC000426390032 247273865 /nfs/dbraw/zinc/27/38/65/247273865.db2.gz ZYWXMFCRGGTBDH-UHFFFAOYSA-N 1 0 343.500 2.969 50 30 EFEARO C[N@@H+]1CCCC[C@@H]1CNC(=O)N1CCC(C#N)(c2ccccc2)CC1 ZINC000426727525 247293885 /nfs/dbraw/zinc/29/38/85/247293885.db2.gz RCSPGPUTYDFGTC-GOSISDBHSA-N 1 0 340.471 2.738 50 30 EFEARO CCn1cc(C[N@@H+]2CC[C@]3(C2)CCCN(CC2CC2)C3=O)cc1C#N ZINC000091433877 218005024 /nfs/dbraw/zinc/00/50/24/218005024.db2.gz DOFFPJQQSBDDDP-FQEVSTJZSA-N 1 0 340.471 2.604 50 30 EFEARO C=CCC(=O)N1C[C@@H](c2ccc(OC)cc2)[C@@H]2[C@H]1C1CC[NH+]2CC1 ZINC000095375553 218308135 /nfs/dbraw/zinc/30/81/35/218308135.db2.gz MDJDYXPKRDFJJS-DFQSSKMNSA-N 1 0 326.440 2.660 50 30 EFEARO C=CCn1c(SCc2ncsc2C)nnc1C1CC[NH2+]CC1 ZINC000426412271 257969043 /nfs/dbraw/zinc/96/90/43/257969043.db2.gz LCINMLWKPWQENX-UHFFFAOYSA-N 1 0 335.502 2.988 50 30 EFEARO C=CCn1ccc(-c2ccc(C[NH2+]CCN3CCCOC3=O)s2)n1 ZINC000019795121 258016553 /nfs/dbraw/zinc/01/65/53/258016553.db2.gz DKCWKAFUZMDNHI-UHFFFAOYSA-N 1 0 346.456 2.730 50 30 EFEARO CCCCCCC[C@@]1(C(=O)OCC)C[C@H](CSC(N)=[NH2+])OC1=O ZINC000100565119 544560917 /nfs/dbraw/zinc/56/09/17/544560917.db2.gz ABCDBOKKOWMMLP-WBMJQRKESA-N 1 0 344.477 2.839 50 30 EFEARO CC1(C)CC(NC=C2C(=O)Oc3ccccc3C2=O)CC(C)(C)[NH2+]1 ZINC000100869387 275808608 /nfs/dbraw/zinc/80/86/08/275808608.db2.gz VYPJRFFCMGTDSY-KAMYIIQDSA-N 1 0 328.412 2.571 50 30 EFEARO C[C@@H]1C[C@](O)(C#CC(C)(C)OC(=O)c2ccccc2)[C@@H](C)C[N@@H+]1C ZINC000015320550 279010021 /nfs/dbraw/zinc/01/00/21/279010021.db2.gz VUEVYIBTFKAOPT-RZQQEMMASA-N 1 0 329.440 2.717 50 30 EFEARO N#Cc1c(N)nc2c(c1-c1c[nH]nc1C1CCCCC1)C[C@H]([NH3+])CC2 ZINC000071738557 303177147 /nfs/dbraw/zinc/17/71/47/303177147.db2.gz CPEFUHZVDFGBCG-GFCCVEGCSA-N 1 0 336.443 2.789 50 30 EFEARO O=C(C[n+]1ccc(-c2cccs2)nc1)c1ccccc1[N+](=O)[O-] ZINC000002544956 471411859 /nfs/dbraw/zinc/41/18/59/471411859.db2.gz YLFANRUCKZIPAB-UHFFFAOYSA-N 1 0 326.357 2.889 50 30 EFEARO COc1ccc(C(=[NH2+])NOC(=O)c2ccc(Br)cc2)cc1 ZINC000005091384 471487156 /nfs/dbraw/zinc/48/71/56/471487156.db2.gz MTSXBTCJGNCSGI-UHFFFAOYSA-N 1 0 349.184 2.935 50 30 EFEARO C=CCC[C@H](C[N@H+](C)Cc1cccnc1)Oc1ccc(OC)nn1 ZINC000067755586 472083567 /nfs/dbraw/zinc/08/35/67/472083567.db2.gz WBUPQNZFDXANLO-MRXNPFEDSA-N 1 0 328.416 2.726 50 30 EFEARO C=CCNC(=O)C1(Cc2cccc(-c3cccnc3)c2)CC[NH2+]CC1 ZINC000077010799 472446449 /nfs/dbraw/zinc/44/64/49/472446449.db2.gz JBBIWHIWHFOEQR-UHFFFAOYSA-N 1 0 335.451 2.963 50 30 EFEARO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[N@H+](C)CC4OCCO4)[C@H]3C[C@@H]12 ZINC000061997586 472727778 /nfs/dbraw/zinc/72/77/78/472727778.db2.gz DRPJZGANZIVCHP-ISIBIEBGSA-N 1 0 349.471 2.605 50 30 biogenic EFEARO N#Cc1cccc(CN2C[C@H]3CC[C@@H]2C[N@@H+](C2CCOCC2)C3)c1 ZINC000091536009 472775567 /nfs/dbraw/zinc/77/55/67/472775567.db2.gz DTQNVBYICKSRLR-UYAOXDASSA-N 1 0 325.456 2.633 50 30 EFEARO C[N@@H+]1C[C@H]2CC[C@@H]1CN(C(=O)CC1=C(c3ccccc3)CCC1=O)C2 ZINC000091690819 472794656 /nfs/dbraw/zinc/79/46/56/472794656.db2.gz MSVZUCVNQKBZNZ-NVXWUHKLSA-N 1 0 338.451 2.746 50 30 EFEARO C[N@@H+]1CCCCC[C@H]1C(=O)N1CCC(C#N)(c2ccccc2)CC1 ZINC000092078562 472854695 /nfs/dbraw/zinc/85/46/95/472854695.db2.gz CKADJSOYWSQCRR-SFHVURJKSA-N 1 0 325.456 2.945 50 30 EFEARO C=CCN(Cc1ccccc1OCC)C(=O)C[C@H](C)[NH+]1CCOCC1 ZINC000055405130 518787973 /nfs/dbraw/zinc/78/79/73/518787973.db2.gz FCIMVLHYEZEZAD-KRWDZBQOSA-N 1 0 346.471 2.711 50 30 EFEARO C=CCOc1ccccc1CN(CC)C(=O)[C@H]1CC12CC[NH2+]CC2 ZINC000055413969 519068501 /nfs/dbraw/zinc/06/85/01/519068501.db2.gz VMAASCCBVLWXGI-QGZVFWFLSA-N 1 0 328.456 2.990 50 30 EFEARO COc1ccc(C(=[NH2+])NOC(=O)COc2ccc(C)c(C)c2)cc1 ZINC000004819734 523366452 /nfs/dbraw/zinc/36/64/52/523366452.db2.gz YRKSQAQGPMRBFG-UHFFFAOYSA-N 1 0 328.368 2.555 50 30 EFEARO COc1ccc(C(=[NH2+])NOC(=O)COc2ccccc2Cl)cc1 ZINC000004725322 523368661 /nfs/dbraw/zinc/36/86/61/523368661.db2.gz PUYBTWFYQDLCOW-UHFFFAOYSA-N 1 0 334.759 2.591 50 30 EFEARO COc1ccc(C(=[NH2+])NOC(=O)c2cc(Cl)ccc2OC)cc1 ZINC000004993816 523370843 /nfs/dbraw/zinc/37/08/43/523370843.db2.gz LKFPKKAMUUIKAH-UHFFFAOYSA-N 1 0 334.759 2.835 50 30 EFEARO O=C(C[n+]1cccc(C(=O)NCc2ccccc2)c1)c1ccccc1 ZINC000001836137 527195321 /nfs/dbraw/zinc/19/53/21/527195321.db2.gz UYZWQHBEHUDLRC-UHFFFAOYSA-O 1 0 331.395 2.787 50 30 EFEARO O=C(C[n+]1ccc(-c2ccccc2F)nc1)c1ccccc1[N+](=O)[O-] ZINC000005717644 527196278 /nfs/dbraw/zinc/19/62/78/527196278.db2.gz ZVVXYMWUTFTHSW-UHFFFAOYSA-N 1 0 338.318 2.966 50 30 EFEARO C[NH+](C)C[C@@H]1COCCN(Cc2ccc(-c3ccccc3C#N)o2)C1 ZINC000215148888 535949029 /nfs/dbraw/zinc/94/90/29/535949029.db2.gz YBCHOZJJHFJYLS-INIZCTEOSA-N 1 0 339.439 2.828 50 30 EFEARO CCCCCCCCNC(=O)N1CCC(CO)(C[NH+](C)C)CC1 ZINC001772700742 1249283641 /nfs/dbraw/zinc/28/36/41/1249283641.db2.gz GVTPJUVGZLRZLQ-UHFFFAOYSA-N 1 0 327.513 2.693 50 30 EFEARO C#CCN1CCC([NH2+]CCCc2nc3cc(Cl)ccc3[nH]2)CC1 ZINC000820365105 1264766692 /nfs/dbraw/zinc/76/66/92/1264766692.db2.gz YBRDVUXHUZVYBU-UHFFFAOYSA-N 1 0 330.863 2.836 50 30 EFEARO C=C(C)CN1CCN(C(=O)[C@@H]2CCC[N@@H+](C3CCCCC3)C2)CC1 ZINC000952961469 1284917437 /nfs/dbraw/zinc/91/74/37/1284917437.db2.gz JCQVEIUIYXMNIG-GOSISDBHSA-N 1 0 333.520 2.751 50 30 EFEARO C[N@H+](CCCNC(=O)c1cccc(C#CC(C)(C)O)c1)C1CCCC1 ZINC000952975028 1284947564 /nfs/dbraw/zinc/94/75/64/1284947564.db2.gz XMRRIFUFDHWWCF-UHFFFAOYSA-N 1 0 342.483 2.803 50 30 EFEARO C=CCn1nc(C(=O)N2CCCCC2)c2c1CC[C@H]([NH2+]CCCC)C2 ZINC000014755725 1311235224 /nfs/dbraw/zinc/23/52/24/1311235224.db2.gz RDURZUUKECVALQ-INIZCTEOSA-N 1 0 344.503 2.942 50 30 EFEARO Cc1nccn1CC[C@@H]1CCCC[N@@H+]1Cc1ccc(C#CCO)cc1 ZINC001506417964 1405759998 /nfs/dbraw/zinc/75/99/98/1405759998.db2.gz CYSLAKASFWVSMK-NRFANRHFSA-N 1 0 337.467 2.980 50 30 EFEARO N#Cc1ccccc1N1CC[NH+]([C@@H]2CCN(c3ccccc3)C2)CC1 ZINC001506420172 1405761354 /nfs/dbraw/zinc/76/13/54/1405761354.db2.gz WVUYLSSNXHGTTQ-HXUWFJFHSA-N 1 0 332.451 2.959 50 30 EFEARO CC(C)(O)C#Cc1ccc(C[N@@H+]2CCC[C@@H](c3ccncn3)C2)cc1 ZINC000097730191 219052291 /nfs/dbraw/zinc/05/22/91/219052291.db2.gz UFBOCMZICAHTEQ-LJQANCHMSA-N 1 0 335.451 2.979 50 30 EFEARO C=CCn1cc(C[NH2+]C[C@H](c2cccnc2)N2CCCC2)c(C)n1 ZINC000055283411 214302020 /nfs/dbraw/zinc/30/20/20/214302020.db2.gz OEDGOSUDGOSTRB-LJQANCHMSA-N 1 0 325.460 2.699 50 30 EFEARO CN1C(=S)S[C@](C)([N+](=O)Cc2ccc([N+](=O)[O-])cc2)C1(C)C ZINC000003664149 210072153 /nfs/dbraw/zinc/07/21/53/210072153.db2.gz XMENNPMGTNCEDS-CIKBWMHTSA-N 1 0 339.442 2.982 50 30 EFEARO N#Cc1cccc(C[N@H+]2CCC[C@H](CNC(=O)c3cncs3)C2)c1 ZINC000067741020 215201064 /nfs/dbraw/zinc/20/10/64/215201064.db2.gz RADGHNQWFYAXQE-MRXNPFEDSA-N 1 0 340.452 2.657 50 30 EFEARO C[NH+]1CCC(Cc2noc(-c3ccc(C#CC(C)(C)O)cc3)n2)CC1 ZINC000067773303 215208698 /nfs/dbraw/zinc/20/86/98/215208698.db2.gz ADHYZTNHJMQGKL-UHFFFAOYSA-N 1 0 339.439 2.743 50 30 EFEARO N#Cc1ccc(C(=O)NC[C@H]2CC[N@@H+](Cc3cccc(O)c3)C2)cc1 ZINC000067833685 215224041 /nfs/dbraw/zinc/22/40/41/215224041.db2.gz BSUFUMMDKPAHGQ-QGZVFWFLSA-N 1 0 335.407 2.516 50 30 EFEARO COc1nccc(Oc2ccccc2CN2CC[NH+](C)CC2)c1C#N ZINC000067868170 215234311 /nfs/dbraw/zinc/23/43/11/215234311.db2.gz XVXFUKSQWLMPLA-UHFFFAOYSA-N 1 0 338.411 2.502 50 30 EFEARO N#C[C@@H]1CCCN(c2nc(-c3ccccc3)nc3c2CC[NH2+]CC3)C1 ZINC000072454470 216240412 /nfs/dbraw/zinc/24/04/12/216240412.db2.gz YXAJILJSXIWYOL-HNNXBMFYSA-N 1 0 333.439 2.572 50 30 EFEARO N#Cc1ccc(OCc2nnc([C@H]3C[C@@H]([NH3+])C3)n2C2CC2)cc1Cl ZINC000222815096 241566275 /nfs/dbraw/zinc/56/62/75/241566275.db2.gz RKHBTNXHEFJESV-HAQNSBGRSA-N 1 0 343.818 2.922 50 30 EFEARO Cc1ccc(C)c(NC(=[NH2+])Nc2nc(C(F)(F)F)cc(=O)[nH]2)c1 ZINC000015745913 211848915 /nfs/dbraw/zinc/84/89/15/211848915.db2.gz XYIRRGRSUBDELK-UHFFFAOYSA-N 1 0 325.294 2.876 50 30 EFEARO C#CC1(OC[C@H](O)C[NH+]2CCN(c3ccccc3)CC2)CCCCC1 ZINC000012342638 211352675 /nfs/dbraw/zinc/35/26/75/211352675.db2.gz KWQBABFJWDEJGB-HXUWFJFHSA-N 1 0 342.483 2.522 50 30 EFEARO COC(C)(C)C(=O)N[C@H]1C[N@H+](Cc2ccc(C#N)cc2)C[C@@H]1C(C)C ZINC000091690254 218048551 /nfs/dbraw/zinc/04/85/51/218048551.db2.gz FPHLRQQBGMDMKG-MSOLQXFVSA-N 1 0 343.471 2.556 50 30 EFEARO C=CC[C@@]1(CO)CCC[N@@H+](Cc2cc3c(cc2OC)OCCO3)C1 ZINC000091794414 218067412 /nfs/dbraw/zinc/06/74/12/218067412.db2.gz LOXGTFMOYLOJHZ-LJQANCHMSA-N 1 0 333.428 2.617 50 30 EFEARO N#Cc1ccnc(N2C[C@@H](c3cccc(O)c3)[C@@H]3[C@H]2C2CC[NH+]3CC2)c1 ZINC000095385201 218316459 /nfs/dbraw/zinc/31/64/59/218316459.db2.gz MUZDAKHBFDJRRV-CEWLAPEOSA-N 1 0 346.434 2.725 50 30 EFEARO COc1ccc(C(=O)C[n+]2ccc(-c3ccncc3)cc2)cc1OC ZINC000004542454 257845028 /nfs/dbraw/zinc/84/50/28/257845028.db2.gz ORFSRNRMVWWRBO-UHFFFAOYSA-N 1 0 335.383 2.936 50 30 EFEARO CCOC(=O)Cn1c(C)[n+](CC(=O)c2ccccc2)c2ccccc21 ZINC000013635321 258056069 /nfs/dbraw/zinc/05/60/69/258056069.db2.gz IGKHASRDECYUMF-UHFFFAOYSA-N 1 0 337.399 2.683 50 30 EFEARO Cc1cc(C)nc(NC(=[NH2+])N2CCN(c3cccc(Cl)c3)CC2)n1 ZINC000054253627 132190601 /nfs/dbraw/zinc/19/06/01/132190601.db2.gz OFTZUXXGXBJPQC-UHFFFAOYSA-N 1 0 344.850 2.515 50 30 EFEARO CCc1c(C)c(C#N)c2nc3ccccc3n2c1N1CC[NH+](C)CC1 ZINC000000135301 273766425 /nfs/dbraw/zinc/76/64/25/273766425.db2.gz CTJWNPCXOUMMOL-UHFFFAOYSA-N 1 0 333.439 2.982 50 30 EFEARO COc1ccc(Nc2[nH+]c(NN)c3c(c2C#N)CC(C)(C)OC3)cc1 ZINC000006669595 274114820 /nfs/dbraw/zinc/11/48/20/274114820.db2.gz INJAUEZAQAZGIM-UHFFFAOYSA-N 1 0 339.399 2.842 50 30 EFEARO COc1cccc(Nc2[nH+]c(NN)c3c(c2C#N)CC(C)(C)OC3)c1 ZINC000006673518 274148512 /nfs/dbraw/zinc/14/85/12/274148512.db2.gz RKLGYJVARYWPRX-UHFFFAOYSA-N 1 0 339.399 2.842 50 30 EFEARO COc1ccc(-c2c(C#N)c(N)nc3c2[C@H]2CC[C@@H](C3)[NH2+]2)cc1OC ZINC000071771332 277858835 /nfs/dbraw/zinc/85/88/35/277858835.db2.gz GSGHQQPCIZSEJP-WCQYABFASA-N 1 0 336.395 2.569 50 30 EFEARO C=C1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N@H+]3CC2CC2)[C@H]1O5 ZINC000000403529 471354842 /nfs/dbraw/zinc/35/48/42/471354842.db2.gz WJBLNOPPDWQMCH-MBPVOVBZSA-N 1 0 339.435 2.513 50 30 world EFEARO CC(C)(C)[NH2+]C[C@H](O)CO/N=C(\c1ccccc1)c1ccccn1 ZINC000001951891 471399765 /nfs/dbraw/zinc/39/97/65/471399765.db2.gz UMVBYLBBKIVOFM-KDCJFMNISA-N 1 0 327.428 2.600 50 30 EFEARO [NH2+]=C(Cc1ccc(Cl)cc1)NOC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000004590382 471469874 /nfs/dbraw/zinc/46/98/74/471469874.db2.gz XCORWMYOJZVSMB-UHFFFAOYSA-N 1 0 333.731 2.920 50 30 EFEARO COc1ccccc1N1CCN(/[NH+]=C\c2ccc(N(C)C)cc2)CC1 ZINC000005052219 471485604 /nfs/dbraw/zinc/48/56/04/471485604.db2.gz WUTRXVOJLOUWFC-PGMHBOJBSA-N 1 0 338.455 2.917 50 30 EFEARO CCCCc1nc(Cl)c(-c2c(C#N)c(N)nc3c2C[NH2+]CC3)[nH]1 ZINC000072148621 472631687 /nfs/dbraw/zinc/63/16/87/472631687.db2.gz VYBHWNZLNDHGMV-UHFFFAOYSA-N 1 0 330.823 2.567 50 30 EFEARO C=CCn1cc(C[N@@H+]2CC[C@@]3(C2)CCCN(C2CCCC2)C3=O)cn1 ZINC000092020758 472845154 /nfs/dbraw/zinc/84/51/54/472845154.db2.gz BQNZNZCIBVEPCU-HXUWFJFHSA-N 1 0 342.487 2.826 50 30 EFEARO C=CCN(Cc1ccccn1)c1ncnc2sc3c(c21)CC[NH2+]C3 ZINC000065465189 472947916 /nfs/dbraw/zinc/94/79/16/472947916.db2.gz FFUAFQYFHUCAML-UHFFFAOYSA-N 1 0 337.452 2.925 50 30 EFEARO OCC#Cc1csc(C[N@@H+]2CC[C@@H](c3ccc(F)cc3)[C@H](O)C2)c1 ZINC000065465180 472949047 /nfs/dbraw/zinc/94/90/47/472949047.db2.gz MOIMGVPIPIIXDV-RBUKOAKNSA-N 1 0 345.439 2.581 50 30 EFEARO C=CC[N@H+](Cc1ccc(F)cc1)Cc1cccc(OCC(N)=O)c1 ZINC000055134242 518782118 /nfs/dbraw/zinc/78/21/18/518782118.db2.gz YPOLCUZCSPGGBF-UHFFFAOYSA-N 1 0 328.387 2.878 50 30 EFEARO C=CCN(Cc1nc(-c2ccccc2)no1)C(=O)[C@H]([NH3+])c1ccccc1 ZINC000055402199 518798784 /nfs/dbraw/zinc/79/87/84/518798784.db2.gz GVXDGLFEKNPSMK-GOSISDBHSA-N 1 0 348.406 2.951 50 30 EFEARO C=CCc1cc(C)cc(C)c1OCCOCCN1CC[NH+](C)CC1 ZINC000020652653 519130271 /nfs/dbraw/zinc/13/02/71/519130271.db2.gz GHJVXMXWERGVBO-UHFFFAOYSA-N 1 0 332.488 2.675 50 30 EFEARO C=CCn1nc(C(=O)N2CCCCC2)c2c1CC[C@@H]([NH2+]CCCC)C2 ZINC000014755724 519286520 /nfs/dbraw/zinc/28/65/20/519286520.db2.gz RDURZUUKECVALQ-MRXNPFEDSA-N 1 0 344.503 2.942 50 30 EFEARO Cc1cc(=O)[nH]c(NC(=[NH2+])Nc2ccc(Oc3ccccc3)cc2)n1 ZINC000017824505 526120626 /nfs/dbraw/zinc/12/06/26/526120626.db2.gz KJFCEDOEAVKEPY-UHFFFAOYSA-N 1 0 335.367 2.929 50 30 EFEARO [NH2+]=C(Cc1ccc([N+](=O)[O-])cc1)NOC(=O)CCc1ccccc1 ZINC000004888212 526814619 /nfs/dbraw/zinc/81/46/19/526814619.db2.gz OFYDRJHFAADHIZ-UHFFFAOYSA-N 1 0 327.340 2.586 50 30 EFEARO C#CCOCCOCCOP(OCCC#N)[NH+](C(C)C)C(C)C ZINC000219026856 564161273 /nfs/dbraw/zinc/16/12/73/564161273.db2.gz WEJZAWTVOQPXEP-UHFFFAOYSA-N 1 0 344.392 2.945 50 30 EFEARO C=CC[N@H+]1CC[C@H](CNC(=O)c2ccc(Cl)cc2NC(=O)CC)C1 ZINC000952961041 1284917564 /nfs/dbraw/zinc/91/75/64/1284917564.db2.gz BGKSWSXKEMSNKD-CYBMUJFWSA-N 1 0 349.862 2.926 50 30 EFEARO C[C@@H](CN1CCc2ccccc2C1)[NH2+]Cc1ccc(C#CCO)s1 ZINC000952971729 1284943206 /nfs/dbraw/zinc/94/32/06/1284943206.db2.gz MLSNNNPZKZHUBE-INIZCTEOSA-N 1 0 340.492 2.628 50 30 EFEARO C=CCn1nc(C(=O)N2CCCCC2)c2c1CC[C@H]([NH2+]CC(C)C)C2 ZINC000014748336 1311232995 /nfs/dbraw/zinc/23/29/95/1311232995.db2.gz LLZXWLVGFNDFED-INIZCTEOSA-N 1 0 344.503 2.798 50 30 EFEARO N#Cc1cccnc1N1CCC([NH2+][C@H]2CCN(c3ccccc3)C2)CC1 ZINC001506400670 1405751011 /nfs/dbraw/zinc/75/10/11/1405751011.db2.gz FRFMCHGNVWHGGZ-IBGZPJMESA-N 1 0 347.466 2.791 50 30 EFEARO C[NH+]1CCC(=NNC(=S)Nc2ccc(Br)cc2)CC1 ZINC000055048504 214268352 /nfs/dbraw/zinc/26/83/52/214268352.db2.gz XILGJPXITWQXDG-UHFFFAOYSA-N 1 0 341.278 2.817 50 30 EFEARO C=C(C)COc1c(C[N@H+](C)C[C@H](C)N2CCOCC2)cccc1OC ZINC000055090709 214272532 /nfs/dbraw/zinc/27/25/32/214272532.db2.gz UUIYUQGZEVXADX-KRWDZBQOSA-N 1 0 348.487 2.803 50 30 EFEARO C=CCn1cc(C[NH2+]C[C@@]2(c3ccc(F)cc3)CCOC2)c(C)n1 ZINC000055199988 214289090 /nfs/dbraw/zinc/28/90/90/214289090.db2.gz RJGZGCKKKINRQV-IBGZPJMESA-N 1 0 329.419 2.965 50 30 EFEARO C[C@@H]1C[N@H+](C)[C@@H](C)C[C@]1(O)C#CC(C)(C)OC(=O)c1ccccc1 ZINC000004690288 210248670 /nfs/dbraw/zinc/24/86/70/210248670.db2.gz VUEVYIBTFKAOPT-GQIGUUNPSA-N 1 0 329.440 2.717 50 30 EFEARO FC(F)(F)C(F)(F)OCC[NH2+]CCOC(F)(F)C(F)(F)F ZINC000097949910 219064139 /nfs/dbraw/zinc/06/41/39/219064139.db2.gz RAKJSWWBFGDHRE-UHFFFAOYSA-N 1 0 341.145 2.919 50 30 EFEARO C[C@H](Oc1cccc(F)c1)c1ccnc2nc(/N=C/N(C)C)nn21 ZINC000100912181 219110695 /nfs/dbraw/zinc/11/06/95/219110695.db2.gz MNZCEZOYFDJLDX-VSMYLPJWSA-N 1 0 328.351 2.625 50 30 EFEARO N#Cc1ccccc1CN1CC[C@@H](c2ccc3c(c2)OCO3)[C@H](O)C1 ZINC000067982484 215266578 /nfs/dbraw/zinc/26/65/78/215266578.db2.gz QIJRVEYRDYRBLJ-ZWKOTPCHSA-N 1 0 336.391 2.637 50 30 EFEARO C=CCC[N@H+]1CCC[C@H](N2CCN(c3ccccc3OC)CC2)C1 ZINC000072128204 216018887 /nfs/dbraw/zinc/01/88/87/216018887.db2.gz MSAYELKHNYUBSV-SFHVURJKSA-N 1 0 329.488 2.858 50 30 EFEARO N#Cc1cccc(C(=O)N2CC[NH+]([C@H]3CCc4ccccc4C3)CC2)c1 ZINC000072170062 216061656 /nfs/dbraw/zinc/06/16/56/216061656.db2.gz ZOSKLWNFWITHSX-NRFANRHFSA-N 1 0 345.446 2.874 50 30 EFEARO COCC[NH2+][C@@H](c1ccc(C#N)cc1)[C@@H]1CCN(CCC(C)C)C1=O ZINC000096663716 285082072 /nfs/dbraw/zinc/08/20/72/285082072.db2.gz BCJJUEGTZSNFGT-OALUTQOASA-N 1 0 343.471 2.730 50 30 EFEARO C[NH+](C)CCC[C@@](O)(c1ccc(F)cc1)c1ccc(C#N)cc1CO ZINC000005046720 210374355 /nfs/dbraw/zinc/37/43/55/210374355.db2.gz GNULRNVWXYXBQY-HXUWFJFHSA-N 1 0 342.414 2.767 50 30 EFEARO N#Cc1c2nc3ccccc3n2c(N2CC[NH2+]CC2)c2c1CCCC2 ZINC000004386142 274918592 /nfs/dbraw/zinc/91/85/92/274918592.db2.gz SVVHQMXOGXHYCZ-UHFFFAOYSA-N 1 0 331.423 2.648 50 30 EFEARO N#Cc1ccc[n+](CC(=O)c2ccc(NC(=O)c3ccccc3)cc2)c1 ZINC000001958015 471400289 /nfs/dbraw/zinc/40/02/89/471400289.db2.gz KCJZTGWMARPXQS-UHFFFAOYSA-O 1 0 342.378 2.981 50 30 EFEARO O=C(C[n+]1ccc(-c2nnc3n2CCCCC3)cc1)c1ccccc1 ZINC000002834436 471423790 /nfs/dbraw/zinc/42/37/90/471423790.db2.gz HNPQTOQWIUIKTC-UHFFFAOYSA-N 1 0 333.415 2.842 50 30 EFEARO COc1ccc(C(=O)C[n+]2ccccc2-c2ccccn2)cc1OC ZINC000004542453 471468149 /nfs/dbraw/zinc/46/81/49/471468149.db2.gz PAWPKMFIHFGVML-UHFFFAOYSA-N 1 0 335.383 2.936 50 30 EFEARO CCOC(=O)[C@H]1CCC[N@H+](CCCCOc2ccccc2C#N)C1 ZINC000006703133 471561370 /nfs/dbraw/zinc/56/13/70/471561370.db2.gz IEQJDZKUFNVRDT-KRWDZBQOSA-N 1 0 330.428 2.992 50 30 EFEARO CCOC(=O)[C@H]1CCC[N@H+](CCCCOc2ccc(C#N)cc2)C1 ZINC000006703426 471561665 /nfs/dbraw/zinc/56/16/65/471561665.db2.gz XBPUOBZHEIYJBR-KRWDZBQOSA-N 1 0 330.428 2.992 50 30 EFEARO Cc1c(CCO)sc[n+]1CC(=O)O[C@@H]1C[C@@H](C)CC[C@H]1C(C)C ZINC000009209386 471712687 /nfs/dbraw/zinc/71/26/87/471712687.db2.gz PXEDQFWOBVMMCP-CWRNSKLLSA-N 1 0 340.509 2.883 50 30 EFEARO C=CCn1nc(C(=O)N(C)C)c2c1CC[C@@H]([NH2+]C1CCCCCC1)C2 ZINC000014752203 471878510 /nfs/dbraw/zinc/87/85/10/471878510.db2.gz ZQXUUNVSAGDTIS-MRXNPFEDSA-N 1 0 344.503 2.941 50 30 EFEARO Cc1cc(=O)[nH]c(NC(=[NH2+])Nc2ccc(Cl)c(C(F)(F)F)c2)n1 ZINC000016916112 471951850 /nfs/dbraw/zinc/95/18/50/471951850.db2.gz UQAKGFILVVOSKA-UHFFFAOYSA-N 1 0 345.712 2.809 50 30 EFEARO N#Cc1ccccc1C[N@H+]1CCC[C@H](CCNC(=O)c2cnco2)C1 ZINC000067642570 472064245 /nfs/dbraw/zinc/06/42/45/472064245.db2.gz UWOWVACHPMMALU-OAHLLOKOSA-N 1 0 338.411 2.578 50 30 EFEARO CC#CC[N@H+]1CC=C(c2cnn(Cc3ccc4c(c3)OCO4)c2)CC1 ZINC000067739804 472081405 /nfs/dbraw/zinc/08/14/05/472081405.db2.gz ZHAFNTNKOWBHRX-UHFFFAOYSA-N 1 0 335.407 2.773 50 30 EFEARO C#CC[NH+]1CCC(C(=O)N2CCC(Cc3ccc(F)cc3)CC2)CC1 ZINC000069530211 472364995 /nfs/dbraw/zinc/36/49/95/472364995.db2.gz HWUAWWVOCBQQQE-UHFFFAOYSA-N 1 0 342.458 2.952 50 30 EFEARO CCCCN1C[C@]2(CCC[N@H+](Cc3cc(C#N)n(C)c3)C2)CCC1=O ZINC000077342506 472508188 /nfs/dbraw/zinc/50/81/88/472508188.db2.gz PPVWAKDZFDQCOP-HXUWFJFHSA-N 1 0 342.487 2.901 50 30 EFEARO CC(=O)N[C@@H]1C[N@H+](Cc2cccc(C#N)c2)C[C@H]1c1ccc(C)cc1 ZINC000077376582 472515689 /nfs/dbraw/zinc/51/56/89/472515689.db2.gz NKUDQJZQFNDNSF-LEWJYISDSA-N 1 0 333.435 2.971 50 30 EFEARO N#Cc1c(N)nc2c(c1-c1cnc(C3CCCCC3)nc1)C[NH2+]CC2 ZINC000072134277 472631505 /nfs/dbraw/zinc/63/15/05/472631505.db2.gz LKWSXHOGPRZKNZ-UHFFFAOYSA-N 1 0 334.427 2.686 50 30 EFEARO Cc1nc(N2CC[NH+](C3CCOCC3)CC2)c(C#N)c(C)c1Cl ZINC000065381265 472929615 /nfs/dbraw/zinc/92/96/15/472929615.db2.gz ILJAEGHWOBMXMU-UHFFFAOYSA-N 1 0 334.851 2.525 50 30 EFEARO N#Cc1ccc(NC[C@H]2CC[N@@H+](CCOc3cccc(C#N)c3)C2)nc1 ZINC000065502521 472958194 /nfs/dbraw/zinc/95/81/94/472958194.db2.gz CDDRPXRPCJAQHW-GOSISDBHSA-N 1 0 347.422 2.638 50 30 EFEARO N#Cc1ccc(NC[C@@H]2CC[N@H+](CCOc3ccccc3C#N)C2)nc1 ZINC000065502576 472958304 /nfs/dbraw/zinc/95/83/04/472958304.db2.gz FVUCBJVDWUWWGA-KRWDZBQOSA-N 1 0 347.422 2.638 50 30 EFEARO Cc1ccsc1[C@@H]1CC[N@H+](Cc2cc(C#CCO)cs2)C[C@H]1O ZINC000065535260 472970196 /nfs/dbraw/zinc/97/01/96/472970196.db2.gz GODVMQAGVIOUMM-IAGOWNOFSA-N 1 0 347.505 2.812 50 30 EFEARO C=CCn1c(SC[C@H](O)c2ccccc2)nnc1C1CC[NH2+]CC1 ZINC000426646964 477732966 /nfs/dbraw/zinc/73/29/66/477732966.db2.gz DMNOFDAHNUVEAT-INIZCTEOSA-N 1 0 344.484 2.757 50 30 EFEARO CC[N@H+](C)[C@@H](C)CCNC(=O)N1CCC(C#N)(c2ccccc2)CC1 ZINC000534669262 478168655 /nfs/dbraw/zinc/16/86/55/478168655.db2.gz YBBPOIQVKJMLQL-KRWDZBQOSA-N 1 0 342.487 2.984 50 30 EFEARO C=CCOc1ccccc1CN(CC)C(=O)[C@@H]1CC12CC[NH2+]CC2 ZINC000055413967 519067803 /nfs/dbraw/zinc/06/78/03/519067803.db2.gz VMAASCCBVLWXGI-KRWDZBQOSA-N 1 0 328.456 2.990 50 30 EFEARO C=CCc1cc(C[N@@H+]2CC[C@]3(OC)CC[C@H](O)C[C@H]23)ccc1OC ZINC000299761754 534412348 /nfs/dbraw/zinc/41/23/48/534412348.db2.gz AFGRSGZVUAVGDI-YSIASYRMSA-N 1 0 331.456 2.928 50 30 EFEARO C=CCn1c(SCc2scnc2C)nnc1C1CC[NH2+]CC1 ZINC000426493210 534446500 /nfs/dbraw/zinc/44/65/00/534446500.db2.gz PMCNIBYZVLMNJC-UHFFFAOYSA-N 1 0 335.502 2.988 50 30 EFEARO CC[C@H](Oc1ccccc1)C(=O)ONC(=[NH2+])c1ccc(OC)cc1 ZINC000004685121 522888196 /nfs/dbraw/zinc/88/81/96/522888196.db2.gz KHGBUAYYFBJOQD-INIZCTEOSA-N 1 0 328.368 2.716 50 30 EFEARO COc1ccc(C(=[NH2+])NOC(=O)c2cccc(Br)c2)cc1 ZINC000004281349 523370106 /nfs/dbraw/zinc/37/01/06/523370106.db2.gz KTNSMCCQFNYXPJ-UHFFFAOYSA-N 1 0 349.184 2.935 50 30 EFEARO COc1ccc(C(=[NH2+])NOC(=O)c2ccccc2Br)cc1 ZINC000005091335 523370922 /nfs/dbraw/zinc/37/09/22/523370922.db2.gz LIAOIAMUQHWFBP-UHFFFAOYSA-N 1 0 349.184 2.935 50 30 EFEARO COc1ccc(CC(=[NH2+])NOC(=O)Cc2ccc(Cl)cc2)cc1 ZINC000004191668 523864793 /nfs/dbraw/zinc/86/47/93/523864793.db2.gz YKPXXMBDPSKQNT-UHFFFAOYSA-N 1 0 332.787 2.949 50 30 EFEARO C=CCn1ncc(C[N@@H+]2CCC[C@H](c3nnc4ccccn43)C2)c1C ZINC000820505364 1264779290 /nfs/dbraw/zinc/77/92/90/1264779290.db2.gz UHJQONKUHOTIGC-INIZCTEOSA-N 1 0 336.443 2.800 50 30 EFEARO N#Cc1ccc(CCC(=O)N[C@H]2CC[N@H+](Cc3ccsc3)C2)cc1 ZINC000675008264 1099617492 /nfs/dbraw/zinc/61/74/92/1099617492.db2.gz MTTSLWZSTZGCNI-SFHVURJKSA-N 1 0 339.464 2.943 50 30 EFEARO C[C@@H]1C[N@H+](C)[C@@H](C)C[C@@]1(O)C#CC(C)(C)OC(=O)c1ccccc1 ZINC000004690290 210249177 /nfs/dbraw/zinc/24/91/77/210249177.db2.gz VUEVYIBTFKAOPT-GUXCAODWSA-N 1 0 329.440 2.717 50 30 EFEARO C=CCNc1ccccc1C(=O)N(CCCOC)C1CC[NH+](C)CC1 ZINC000055575475 214331747 /nfs/dbraw/zinc/33/17/47/214331747.db2.gz RVWUHNDBJHGJDX-UHFFFAOYSA-N 1 0 345.487 2.857 50 30 EFEARO C=CCN1CC[NH+](Cc2cc3ccc(SC)cc3[nH]c2=O)CC1 ZINC000067691724 215186343 /nfs/dbraw/zinc/18/63/43/215186343.db2.gz HHLNVQZXLLPWDF-UHFFFAOYSA-N 1 0 329.469 2.554 50 30 EFEARO C=C(C)COc1ccccc1CN1CCN(C)C2(CC[NH+](C)CC2)C1 ZINC000067822059 215223324 /nfs/dbraw/zinc/22/33/24/215223324.db2.gz JMBQCKWDVXPZDW-UHFFFAOYSA-N 1 0 343.515 2.853 50 30 EFEARO C[N@@H+]1CCN(Cc2ccccc2C#Cc2ccccc2)C[C@H]1CCO ZINC000104524049 219393205 /nfs/dbraw/zinc/39/32/05/219393205.db2.gz XPFNDXNYPUZTHQ-JOCHJYFZSA-N 1 0 334.463 2.585 50 30 EFEARO CCC#CC[N@@H+]1CCC[C@]2(CCC(=O)N(Cc3ccccn3)C2)C1 ZINC000072476824 216254544 /nfs/dbraw/zinc/25/45/44/216254544.db2.gz NLDSLSGHEBQOQP-FQEVSTJZSA-N 1 0 325.456 2.700 50 30 EFEARO O=C(CN1CC[N@@H+]2CCC[C@@H]2C1)Nc1nnc(C2CCCCC2)s1 ZINC000023477189 212377977 /nfs/dbraw/zinc/37/79/77/212377977.db2.gz LZDWBUNGSQPZLO-CQSZACIVSA-N 1 0 349.504 2.954 50 30 EFEARO Cn1cc(C#N)cc1C(=O)NCC[N@@H+]1CCC[C@H](c2ccccc2)C1 ZINC000216208361 241175588 /nfs/dbraw/zinc/17/55/88/241175588.db2.gz IRIOLOFEDXFOEY-SFHVURJKSA-N 1 0 336.439 2.506 50 30 EFEARO CC[NH+](CC)CCCN1C(=O)C(O)=C(C(C)=O)[C@H]1c1ccccc1 ZINC000022063550 212274274 /nfs/dbraw/zinc/27/42/74/212274274.db2.gz UGGLAEKPPBRULI-QGZVFWFLSA-N 1 0 330.428 2.703 50 30 EFEARO CC(=O)C1=C(O)C(=O)N(CC[NH+](C)C)[C@H]1c1ccc(C(C)C)cc1 ZINC000019882045 212079360 /nfs/dbraw/zinc/07/93/60/212079360.db2.gz DYNABARQZCBVKG-KRWDZBQOSA-N 1 0 330.428 2.656 50 30 EFEARO C[NH+]1CCN(CC#CCC2(O)c3ccccc3-c3ccccc32)CC1 ZINC000019371917 212022347 /nfs/dbraw/zinc/02/23/47/212022347.db2.gz GUBKVNXOWWJJLD-UHFFFAOYSA-N 1 0 332.447 2.544 50 30 EFEARO C[C@@H]1C[C@@](O)(C#CC(C)(C)OC(=O)c2ccccc2)[C@@H](C)C[N@@H+]1C ZINC000015320544 211814284 /nfs/dbraw/zinc/81/42/84/211814284.db2.gz VUEVYIBTFKAOPT-YRNRMSPPSA-N 1 0 329.440 2.717 50 30 EFEARO O=C(C#Cc1ccccc1)N[C@@H]1CCC[N@H+](CCc2ccccc2)C1 ZINC000012072316 211286542 /nfs/dbraw/zinc/28/65/42/211286542.db2.gz WDDWLMNGRWQESU-OAQYLSRUSA-N 1 0 332.447 2.861 50 30 EFEARO CCn1cc(C[N@@H+]2CC[C@@]3(C2)CCCN(CC2CC2)C3=O)cc1C#N ZINC000091433876 218005285 /nfs/dbraw/zinc/00/52/85/218005285.db2.gz DOFFPJQQSBDDDP-HXUWFJFHSA-N 1 0 340.471 2.604 50 30 EFEARO C=CCN1CC2(CCC1=O)CC[NH+](CCOc1ccccc1)CC2 ZINC000091452746 218008609 /nfs/dbraw/zinc/00/86/09/218008609.db2.gz ORPAEMODSODYEU-UHFFFAOYSA-N 1 0 328.456 2.956 50 30 EFEARO C=CCOc1ccccc1OCC[NH+]1CCC(C(=O)OCC)CC1 ZINC000006702912 210686818 /nfs/dbraw/zinc/68/68/18/210686818.db2.gz IOYZTTADPAWIIM-UHFFFAOYSA-N 1 0 333.428 2.905 50 30 EFEARO C=CCNC(=O)CC[N@@H+]1CCC[C@@H](Cc2nc3ccccc3[nH]2)C1 ZINC000252500120 258015347 /nfs/dbraw/zinc/01/53/47/258015347.db2.gz SNIBFIUMDKLCKK-HNNXBMFYSA-N 1 0 326.444 2.510 50 30 EFEARO N#Cc1ccnc(CN2CC[NH+]([C@H]3CCc4ccccc4C3)CC2)c1 ZINC000299760534 258077135 /nfs/dbraw/zinc/07/71/35/258077135.db2.gz VZJAQSTUWSXRIL-NRFANRHFSA-N 1 0 332.451 2.628 50 30 EFEARO COc1c(F)cc(-c2c(C#N)c(N)nc3c2C[C@@H]([NH3+])CC3)cc1Cl ZINC000071760141 286184537 /nfs/dbraw/zinc/18/45/37/286184537.db2.gz ZQCVKPUVCITLRZ-VIFPVBQESA-N 1 0 346.793 2.820 50 30 EFEARO Cc1cc(C)c(-c2c(C#N)c(N)nc3c2C[NH2+]CC3)c(-n2cccn2)c1 ZINC000072447365 301160997 /nfs/dbraw/zinc/16/09/97/301160997.db2.gz YAAHKRUYLGCAHK-UHFFFAOYSA-N 1 0 344.422 2.651 50 30 EFEARO CCCc1cc(C[NH2+]C2CCN(c3cc(C#N)ccn3)CC2)on1 ZINC000095509330 473216994 /nfs/dbraw/zinc/21/69/94/473216994.db2.gz OCYUKBLRJWLRNL-UHFFFAOYSA-N 1 0 325.416 2.652 50 30 EFEARO O=C(C[n+]1ccc(-c2nnc3n2CCC3)cc1)c1ccc(Cl)cc1 ZINC000001778525 471398473 /nfs/dbraw/zinc/39/84/73/471398473.db2.gz IZTGNBHNIRSRRK-UHFFFAOYSA-N 1 0 339.806 2.715 50 30 EFEARO C=CCC(=O)N(C)C[C@@H]1CCC[N@@H+](CCc2ccccc2OC)C1 ZINC000012386400 471775322 /nfs/dbraw/zinc/77/53/22/471775322.db2.gz PLCMHYZJIHLZLX-KRWDZBQOSA-N 1 0 330.472 2.984 50 30 EFEARO CN1C(=S)SC(C)(C)[C@@H]1[N+](=O)C=CCc1ccc([N+](=O)[O-])o1 ZINC000013756102 471842195 /nfs/dbraw/zinc/84/21/95/471842195.db2.gz XLGZOBVJNPYUNM-UAINKPMTSA-N 1 0 341.414 2.850 50 30 EFEARO C=CC[NH+](CC=C)[C@H]1CCc2c(c(C(=O)N(C)C)nn2CC(C)C)C1 ZINC000014731343 471877790 /nfs/dbraw/zinc/87/77/90/471877790.db2.gz QPCHNMABRHAFKZ-INIZCTEOSA-N 1 0 344.503 2.772 50 30 EFEARO CCN(CC)C(=O)c1ccc[n+](CC(=O)c2ccc(Cl)cc2)c1 ZINC000015108882 471889965 /nfs/dbraw/zinc/88/99/65/471889965.db2.gz ISWHSHWTKBBJEP-UHFFFAOYSA-N 1 0 331.823 2.992 50 30 EFEARO C=C(C)C(C)(C)C(=O)NCC1CC[NH+](Cc2cnc(C)nc2)CC1 ZINC000067757208 472084826 /nfs/dbraw/zinc/08/48/26/472084826.db2.gz NQRVASLHPYKYHT-UHFFFAOYSA-N 1 0 330.476 2.716 50 30 EFEARO C=CCC[C@@H](C[N@H+](C)Cc1cccnc1)Oc1cc(OC)ncn1 ZINC000067849855 472098158 /nfs/dbraw/zinc/09/81/58/472098158.db2.gz MIUKWINPCQWAHH-INIZCTEOSA-N 1 0 328.416 2.726 50 30 EFEARO COc1ccc(NC(=O)NCC#CC[N@H+](C)Cc2ccccc2)cc1 ZINC000085470640 472251813 /nfs/dbraw/zinc/25/18/13/472251813.db2.gz ZSKHZQQUZSXTQQ-UHFFFAOYSA-N 1 0 337.423 2.952 50 30 EFEARO N#Cc1ccc(NC[C@H]2CC[N@@H+](C[C@H](O)c3ccccc3F)C2)nc1 ZINC000097200676 472477275 /nfs/dbraw/zinc/47/72/75/472477275.db2.gz PAMYFXQIUZNARL-QAPCUYQASA-N 1 0 340.402 2.560 50 30 EFEARO COc1nccc(N2CCC[N@H+](Cc3ccccc3F)CC2)c1C#N ZINC000077438963 472527242 /nfs/dbraw/zinc/52/72/42/472527242.db2.gz CWGJTMGPSORTKF-UHFFFAOYSA-N 1 0 340.402 2.813 50 30 EFEARO CCCCCCCCCCNC(=O)C[n+]1cccc(C(=O)N(C)C)c1 ZINC000100857679 472529294 /nfs/dbraw/zinc/52/92/94/472529294.db2.gz YNGZMTITZHMCPM-UHFFFAOYSA-O 1 0 348.511 2.933 50 30 EFEARO CCCCCCC[NH2+][C@H]1CC(=O)N(c2ccc(C(=O)OC)cc2)C1=O ZINC000059768452 472629836 /nfs/dbraw/zinc/62/98/36/472629836.db2.gz MUMZVHWDAPKNQL-INIZCTEOSA-N 1 0 346.427 2.665 50 30 EFEARO N#Cc1cccc(OCC[N@@H+]2CC[C@@H](CNc3ncccc3C#N)C2)c1 ZINC000065512155 472961940 /nfs/dbraw/zinc/96/19/40/472961940.db2.gz IJZRIPSWIURJGF-KRWDZBQOSA-N 1 0 347.422 2.638 50 30 EFEARO O=C(NCC#CC[NH+]1CCCC1)Nc1cccc(C(F)(F)F)c1 ZINC000075164689 473144647 /nfs/dbraw/zinc/14/46/47/473144647.db2.gz LBIGIQSQYVDWKE-UHFFFAOYSA-N 1 0 325.334 2.926 50 30 EFEARO C[C@@H](c1nc(C2CC2)no1)N1CC[C@@H](CNc2ccc(C#N)cn2)C1 ZINC000222201465 474166018 /nfs/dbraw/zinc/16/60/18/474166018.db2.gz JZZKJWJVSZHBTG-JSGCOSHPSA-N 1 0 338.415 2.709 50 30 EFEARO C=CCn1c(SC[C@@H](O)c2ccccc2)nnc1C1CC[NH2+]CC1 ZINC000426646965 477731916 /nfs/dbraw/zinc/73/19/16/477731916.db2.gz DMNOFDAHNUVEAT-MRXNPFEDSA-N 1 0 344.484 2.757 50 30 EFEARO C=CCn1c(C[NH3+])nnc1SCc1cnn(-c2ccccc2F)c1 ZINC000426726733 477743831 /nfs/dbraw/zinc/74/38/31/477743831.db2.gz IEIBBGGXVWLCSA-UHFFFAOYSA-N 1 0 344.419 2.540 50 30 EFEARO C[NH+]1CCC(CNC(=O)c2cccc(C#N)c2)(c2ccccc2)CC1 ZINC000584885610 479271155 /nfs/dbraw/zinc/27/11/55/479271155.db2.gz ZXRNBWCZOUUMLM-UHFFFAOYSA-N 1 0 333.435 2.952 50 30 EFEARO N#CC1CCN(C(=O)NC[C@H]2CC[N@@H+](Cc3ccccc3F)C2)CC1 ZINC000584887541 479271259 /nfs/dbraw/zinc/27/12/59/479271259.db2.gz MSSMVEGZQIUJQL-MRXNPFEDSA-N 1 0 344.434 2.593 50 30 EFEARO N#Cc1cccc(C(=O)N2CCC[N@@H+](C3CCSCC3)CC2)c1 ZINC000575615674 479456192 /nfs/dbraw/zinc/45/61/92/479456192.db2.gz GXVAMGLHEMLFLM-UHFFFAOYSA-N 1 0 329.469 2.602 50 30 EFEARO C=C(C)COc1cccc(C[NH2+]Cc2ccc(S(N)(=O)=O)cc2)c1 ZINC000055387166 518619211 /nfs/dbraw/zinc/61/92/11/518619211.db2.gz BEGRFGLTYUNDQJ-UHFFFAOYSA-N 1 0 346.452 2.579 50 30 EFEARO C=CCN(Cc1cccc(OCC)c1)C(=O)[C@@H]1CC[N@H+](CCOC)C1 ZINC000055405231 518784193 /nfs/dbraw/zinc/78/41/93/518784193.db2.gz NTTWDNFRCJLWQU-GOSISDBHSA-N 1 0 346.471 2.568 50 30 EFEARO C=CCn1cc(C[NH2+]Cc2cnn(-c3cccc(OC)c3)c2)c(C)n1 ZINC000055358132 519280472 /nfs/dbraw/zinc/28/04/72/519280472.db2.gz GHSDHXNLEYSYAD-UHFFFAOYSA-N 1 0 337.427 2.862 50 30 EFEARO CC(C)(O)C#Cc1ccc(C[N@@H+]2CCC[C@H](Cn3ccnc3)C2)cc1 ZINC000820608318 1264799337 /nfs/dbraw/zinc/79/93/37/1264799337.db2.gz RAFKAFQWPPAOJS-FQEVSTJZSA-N 1 0 337.467 2.918 50 30 EFEARO CC(C)(O)C#Cc1ccc(C[N@@H+]2CCC[C@@H](Cn3ccnc3)C2)cc1 ZINC000820608321 1264800092 /nfs/dbraw/zinc/80/00/92/1264800092.db2.gz RAFKAFQWPPAOJS-HXUWFJFHSA-N 1 0 337.467 2.918 50 30 EFEARO O=C(c1ccccn1)[C@H]1CCC[N@@H+](Cc2ccc(C#CCO)cc2)C1 ZINC000952975127 1284947944 /nfs/dbraw/zinc/94/79/44/1284947944.db2.gz DGZCKKNRNCBKHS-IBGZPJMESA-N 1 0 334.419 2.520 50 30 EFEARO C=CCn1nc(C(=O)N2CCCCCC2)c2c1CC[C@@H]([NH2+]C1CC1)C2 ZINC000014540512 1311159179 /nfs/dbraw/zinc/15/91/79/1311159179.db2.gz CZHUXHJJJYQGKD-MRXNPFEDSA-N 1 0 342.487 2.695 50 30 EFEARO N#Cc1cnc(NCC[C@@H]2CCCC[N@@H+]2Cc2ccccc2)nc1N ZINC001506409047 1405755398 /nfs/dbraw/zinc/75/53/98/1405755398.db2.gz OEIFMQXDLFLVIJ-KRWDZBQOSA-N 1 0 336.443 2.787 50 30 EFEARO