smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(C)Oc1ccc(/C=N/N=C2C3(C)CN4C[NH+](C3)CC2(C)C4)cc1 ZINC000026896230 1099438893 /nfs/dbraw/zinc/43/88/93/1099438893.db2.gz KJHQXUZJMBGKGO-NHBRNKNYSA-N 1 1 340.471 2.864 40 30 EFEBMO C=CCN1CC[NH2+][C@H](Cc2ccc(-c3cccc(OC)c3)cc2)C1=O ZINC000072352849 216162408 /nfs/dbraw/zinc/16/24/08/216162408.db2.gz OPATZDLPQRVXHB-HXUWFJFHSA-N 1 1 336.435 2.891 40 30 EFEBMO C[C@H](C(=O)Nc1ccccc1C#N)N1CC[NH+](Cc2ccccc2)CC1 ZINC000023749793 212393382 /nfs/dbraw/zinc/39/33/82/212393382.db2.gz KJDRSXZDBNGWKG-QGZVFWFLSA-N 1 1 348.450 2.703 40 30 EFEBMO CCN(CC)C(=O)C[N@@H+]1CCCN(c2ccc(Cl)cc2C#N)CC1 ZINC000301200441 266110463 /nfs/dbraw/zinc/11/04/63/266110463.db2.gz PEYUJJYZVBETTD-UHFFFAOYSA-N 1 1 348.878 2.592 40 30 EFEBMO CCN(CC)C(=O)C[N@H+]1CCCN(c2ccc(Cl)cc2C#N)CC1 ZINC000301200441 266110466 /nfs/dbraw/zinc/11/04/66/266110466.db2.gz PEYUJJYZVBETTD-UHFFFAOYSA-N 1 1 348.878 2.592 40 30 EFEBMO CC[N@H+](Cc1ccccn1)[C@H]1CCCN(c2ccc(C#N)cc2)C1=O ZINC000182843681 266137876 /nfs/dbraw/zinc/13/78/76/266137876.db2.gz IQXPAULTTALUIC-IBGZPJMESA-N 1 1 334.423 2.971 40 30 EFEBMO CC[N@@H+](Cc1ccccn1)[C@H]1CCCN(c2ccc(C#N)cc2)C1=O ZINC000182843681 266137880 /nfs/dbraw/zinc/13/78/80/266137880.db2.gz IQXPAULTTALUIC-IBGZPJMESA-N 1 1 334.423 2.971 40 30 EFEBMO N#Cc1cccc(N[C@H]2CO[C@@]3(CC[N@@H+](Cc4cccs4)C3)C2)n1 ZINC000096047654 473268652 /nfs/dbraw/zinc/26/86/52/473268652.db2.gz GZTTUWWIPOZCAS-QAPCUYQASA-N 1 1 340.452 2.860 40 30 EFEBMO N#Cc1cccc(N[C@H]2CO[C@@]3(C2)CCC[N@@H+](Cc2cccnc2)C3)n1 ZINC000096048316 473271123 /nfs/dbraw/zinc/27/11/23/473271123.db2.gz WXLMDHRJKZPTAJ-UYAOXDASSA-N 1 1 349.438 2.584 40 30 EFEBMO N#Cc1cccc(N[C@H]2CO[C@]3(C2)CCC[N@@H+](Cc2ccoc2)C3)n1 ZINC000096048306 473271198 /nfs/dbraw/zinc/27/11/98/473271198.db2.gz MLLXNQVDFDOQNK-MJGOQNOKSA-N 1 1 338.411 2.782 40 30 EFEBMO N#Cc1cccc(N[C@@H]2CO[C@]3(C2)CCC[N@@H+](Cc2ccncc2)C3)n1 ZINC000096048323 473271464 /nfs/dbraw/zinc/27/14/64/473271464.db2.gz ZNLYYYAVMFWZJG-ICSRJNTNSA-N 1 1 349.438 2.584 40 30 EFEBMO N#Cc1ccc(OC[C@@H]2Cn3cncc3C[N@H+](C3CCCC3)C2)nc1 ZINC000096209360 473344950 /nfs/dbraw/zinc/34/49/50/473344950.db2.gz LEIQTJAFURXSNG-INIZCTEOSA-N 1 1 337.427 2.603 40 30 EFEBMO C=C1CC[C@]2(O)[C@@H]3Cc4ccc(O)c5c4[C@]2(CC[N@@H+]3CC2CC2)[C@@H]1O5 ZINC000003831178 471455447 /nfs/dbraw/zinc/45/54/47/471455447.db2.gz WJBLNOPPDWQMCH-ZXNZYJFHSA-N 1 1 339.435 2.513 40 30 in-vitro EFEBMO C#CCOc1cccc(C[N@@H+]2C[C@@H]3ON=C(c4ccccc4)[C@@H]3C2)c1 ZINC000012219326 471769560 /nfs/dbraw/zinc/76/95/60/471769560.db2.gz HHJVXEWJJOUXLB-UXHICEINSA-N 1 1 332.403 2.934 40 30 EFEBMO C#CCOc1cccc(C[N@H+]2C[C@@H]3ON=C(c4ccccc4)[C@@H]3C2)c1 ZINC000012219326 471769566 /nfs/dbraw/zinc/76/95/66/471769566.db2.gz HHJVXEWJJOUXLB-UXHICEINSA-N 1 1 332.403 2.934 40 30 EFEBMO C[N@H+](Cc1ccccc1C(C)(C)C#N)[C@@H]1CCC[C@@H]1S(C)(=O)=O ZINC000096480656 473440826 /nfs/dbraw/zinc/44/08/26/473440826.db2.gz IDCKWBPWHFULMZ-SJORKVTESA-N 1 1 334.485 2.885 40 30 EFEBMO C[N@@H+](Cc1ccccc1C(C)(C)C#N)[C@@H]1CCC[C@@H]1S(C)(=O)=O ZINC000096480656 473440827 /nfs/dbraw/zinc/44/08/27/473440827.db2.gz IDCKWBPWHFULMZ-SJORKVTESA-N 1 1 334.485 2.885 40 30 EFEBMO N#Cc1cc(N[C@@H]2CCCC[C@H]2[NH+]2CCOCC2)ccc1[N+](=O)[O-] ZINC000096503210 473455176 /nfs/dbraw/zinc/45/51/76/473455176.db2.gz UWPAXIVQYQPGCQ-NVXWUHKLSA-N 1 1 330.388 2.522 40 30 EFEBMO Cc1ccc(C#N)c(NCc2ccccc2C[N@H+]2CCC[C@@H]2CO)n1 ZINC000225514052 474220532 /nfs/dbraw/zinc/22/05/32/474220532.db2.gz LEXRCHKJHYSDGV-LJQANCHMSA-N 1 1 336.439 2.831 40 30 EFEBMO Cc1nc2c([nH]1)CC[C@@H](C(=O)N1CCC(C#N)(c3ccccc3)CC1)C2 ZINC000225521368 474221137 /nfs/dbraw/zinc/22/11/37/474221137.db2.gz QRFFXPKQLNOAFH-MRXNPFEDSA-N 1 1 348.450 2.907 40 30 EFEBMO C[C@H](c1cccc(C#N)c1)N1CC[NH+](CCO[C@@H]2CCCCO2)CC1 ZINC000225531835 474221793 /nfs/dbraw/zinc/22/17/93/474221793.db2.gz PGVPDUWMMAECOX-YLJYHZDGSA-N 1 1 343.471 2.780 40 30 EFEBMO C[N@H+](Cc1ccccc1C(C)(C)C#N)[C@@H]1CCC[C@H]1S(C)(=O)=O ZINC000248031254 474247866 /nfs/dbraw/zinc/24/78/66/474247866.db2.gz IDCKWBPWHFULMZ-IAGOWNOFSA-N 1 1 334.485 2.885 40 30 EFEBMO C[N@@H+](Cc1ccccc1C(C)(C)C#N)[C@@H]1CCC[C@H]1S(C)(=O)=O ZINC000248031254 474247874 /nfs/dbraw/zinc/24/78/74/474247874.db2.gz IDCKWBPWHFULMZ-IAGOWNOFSA-N 1 1 334.485 2.885 40 30 EFEBMO CC[NH+]1CCN(C[C@@H](C)CNc2c(C#N)cnc3ccccc32)CC1 ZINC000189442301 474398026 /nfs/dbraw/zinc/39/80/26/474398026.db2.gz VQMLCSVQLMNHQX-INIZCTEOSA-N 1 1 337.471 2.792 40 30 EFEBMO C=CCc1cc(C[N@H+]2C[C@H](CC)O[C@]3(CCOC3)C2)cc(OC)c1O ZINC000240423785 474548885 /nfs/dbraw/zinc/54/88/85/474548885.db2.gz FQVBHLDZHJNYMA-FXAWDEMLSA-N 1 1 347.455 2.899 40 30 EFEBMO C=CCc1cc(C[N@@H+]2C[C@H](CC)O[C@]3(CCOC3)C2)cc(OC)c1O ZINC000240423785 474548892 /nfs/dbraw/zinc/54/88/92/474548892.db2.gz FQVBHLDZHJNYMA-FXAWDEMLSA-N 1 1 347.455 2.899 40 30 EFEBMO C[C@H](C(=O)NC1(C#N)CCCCC1)[N@H+]1CCC2(CCOCC2)[C@@H]1C ZINC000375242872 476735410 /nfs/dbraw/zinc/73/54/10/476735410.db2.gz RJSHBEOWVAFLGM-CVEARBPZSA-N 1 1 333.476 2.609 40 30 EFEBMO C[C@H](C(=O)NC1(C#N)CCCCC1)[N@H+]1CCC2(CCOCC2)[C@H]1C ZINC000375242874 476736082 /nfs/dbraw/zinc/73/60/82/476736082.db2.gz RJSHBEOWVAFLGM-HZPDHXFCSA-N 1 1 333.476 2.609 40 30 EFEBMO C=CCOc1ccc(/C=N/N=C2C3(C)CN4C[NH+](C3)CC2(C)C4)cc1 ZINC000026896233 1099439332 /nfs/dbraw/zinc/43/93/32/1099439332.db2.gz BXHDIIUETICUII-BNDZBDRPSA-N 1 1 338.455 2.641 40 30 EFEBMO N#Cc1cc(N2CCN(c3cc[nH+]cc3Cl)CC2)ccc1[N+](=O)[O-] ZINC000167295606 283104341 /nfs/dbraw/zinc/10/43/41/283104341.db2.gz PNCCBHXWMDATHU-UHFFFAOYSA-N 1 1 343.774 2.841 40 30 EFEBMO C#CCOc1ccc(CN2C[C@@H]3CCC[N@H+]3C[C@@H]2C)cc1OCC ZINC000072324600 216151519 /nfs/dbraw/zinc/15/15/19/216151519.db2.gz WJPAOBOBAWJFKI-WMZOPIPTSA-N 1 1 328.456 2.766 40 30 EFEBMO C=CC[C@]1(C(=O)OC)C(=O)C[C@H]2CC[C@@H]1[N@@H+]2Cc1ccc(F)cc1 ZINC000072340214 216158410 /nfs/dbraw/zinc/15/84/10/216158410.db2.gz GMCXELCFTKXPRM-JTDSTZFVSA-N 1 1 331.387 2.867 40 30 EFEBMO C[C@H](NC(=O)N1CCC[C@H]2C[N@@H+](C)CC[C@H]21)c1ccc(C#N)cc1 ZINC000230192262 242248534 /nfs/dbraw/zinc/24/85/34/242248534.db2.gz VVHBBJCFOCYYGN-JCGIZDLHSA-N 1 1 326.444 2.745 40 30 EFEBMO CS[C@@H]1CCC[C@@H]1[N@H+](C)CCS(=O)(=O)c1ccc(C#N)cc1 ZINC000110659010 278144400 /nfs/dbraw/zinc/14/44/00/278144400.db2.gz HIKIYZCYPCFYFS-JKSUJKDBSA-N 1 1 338.498 2.548 40 30 EFEBMO CS[C@@H]1CCC[C@@H]1[N@@H+](C)CCS(=O)(=O)c1ccc(C#N)cc1 ZINC000110659010 278144402 /nfs/dbraw/zinc/14/44/02/278144402.db2.gz HIKIYZCYPCFYFS-JKSUJKDBSA-N 1 1 338.498 2.548 40 30 EFEBMO N#Cc1cccc(N[C@@H]2CO[C@]3(C2)CCC[N@@H+](Cc2ccccn2)C3)n1 ZINC000096048314 473270637 /nfs/dbraw/zinc/27/06/37/473270637.db2.gz LQDCYOSCNOXXFJ-ICSRJNTNSA-N 1 1 349.438 2.584 40 30 EFEBMO C=CCOC[C@H]1CNC(=O)[C@@H]2CC[N@@H+](Cc3ccsc3)CC[C@H]12 ZINC000096065555 473286505 /nfs/dbraw/zinc/28/65/05/473286505.db2.gz SRUZYQNVBDJDRO-BRWVUGGUSA-N 1 1 334.485 2.525 40 30 EFEBMO C=CCOC[C@@H]1C[C@H]2OCC[N@H+](Cc3ccc4c(c3)OCO4)[C@@H]2C1 ZINC000096082746 473293678 /nfs/dbraw/zinc/29/36/78/473293678.db2.gz WZSSLRDHKPLYIB-LZLYRXPVSA-N 1 1 331.412 2.597 40 30 EFEBMO C=CCOC[C@@H]1C[C@H]2OCC[N@@H+](Cc3ccc4c(c3)OCO4)[C@@H]2C1 ZINC000096082746 473293685 /nfs/dbraw/zinc/29/36/85/473293685.db2.gz WZSSLRDHKPLYIB-LZLYRXPVSA-N 1 1 331.412 2.597 40 30 EFEBMO N#Cc1cccc(CN2CCn3cc(C[NH+]4CCCCC4)nc3C2)c1 ZINC000096197258 473333225 /nfs/dbraw/zinc/33/32/25/473333225.db2.gz KQEXSHHZPSRWFZ-UHFFFAOYSA-N 1 1 335.455 2.756 40 30 EFEBMO C=CC[N@@H+]1CCC[C@@]12CCCN(S(=O)(=O)c1ccc(F)cc1)C2 ZINC000096214812 473346673 /nfs/dbraw/zinc/34/66/73/473346673.db2.gz LXXUPICUWYCJHT-KRWDZBQOSA-N 1 1 338.448 2.631 40 30 EFEBMO C=CC[N@@H+]1CCC[C@]12CCCN(S(=O)(=O)c1ccc(C)cc1)C2 ZINC000096214806 473346807 /nfs/dbraw/zinc/34/68/07/473346807.db2.gz VYXJQAAUXVZXLO-GOSISDBHSA-N 1 1 334.485 2.800 40 30 EFEBMO C=CC[N@@H+]1CCC[C@]12CCCN(S(=O)(=O)c1ccccc1F)C2 ZINC000096214816 473346854 /nfs/dbraw/zinc/34/68/54/473346854.db2.gz RTIITZBJLHVBFN-QGZVFWFLSA-N 1 1 338.448 2.631 40 30 EFEBMO C=CC[N@@H+]1CCC[C@]12CCCN(S(=O)(=O)c1cccc(C)c1)C2 ZINC000096214809 473347520 /nfs/dbraw/zinc/34/75/20/473347520.db2.gz JNZNABUTOWVPJH-GOSISDBHSA-N 1 1 334.485 2.800 40 30 EFEBMO O=C1C(=NNc2cc[nH+]cc2)C(C(F)(F)F)=NN1c1ccccc1 ZINC000004706615 471472006 /nfs/dbraw/zinc/47/20/06/471472006.db2.gz FFUMKNMBMOBSBD-MTJSOVHGSA-N 1 1 333.273 2.815 40 30 EFEBMO S=C(N/[NH+]=C/c1ccc(N2CCOCC2)cc1)NC1CCCCC1 ZINC000006299157 471539220 /nfs/dbraw/zinc/53/92/20/471539220.db2.gz GFDSCMHTUQZRJY-XMHGGMMESA-N 1 1 346.500 2.654 40 30 EFEBMO Cc1nn(-c2ccc(F)cc2)c(Cl)c1/C=N/N1CC[NH+](C)CC1 ZINC000006673181 471558897 /nfs/dbraw/zinc/55/88/97/471558897.db2.gz BUAHSOLRMSDZOP-YBFXNURJSA-N 1 1 335.814 2.555 40 30 EFEBMO C=C1[C@@H](O)[C@]23CC[C@H]1[C@H](O)[C@H]2[C@@]12CCC[C@@]4(C)C[N@H+](CC)[C@@H]1[C@@H]3C[C@@H]24 ZINC000030726633 472347127 /nfs/dbraw/zinc/34/71/27/472347127.db2.gz OVXLNQAYPUEDSI-ZAWREGRRSA-N 1 1 343.511 2.821 40 30 biogenic,in-vitro EFEBMO C#CC[N@H+]1CCC[C@@H](OC(=O)C(O)(c2ccccc2)c2ccccc2)C1 ZINC000031947025 472402314 /nfs/dbraw/zinc/40/23/14/472402314.db2.gz WAZLUBXULQIYPV-HXUWFJFHSA-N 1 1 349.430 2.563 40 30 EFEBMO C#CC[N@@H+]1CCC[C@@H](OC(=O)C(O)(c2ccccc2)c2ccccc2)C1 ZINC000031947025 472402323 /nfs/dbraw/zinc/40/23/23/472402323.db2.gz WAZLUBXULQIYPV-HXUWFJFHSA-N 1 1 349.430 2.563 40 30 EFEBMO C=C(C)CNC(=O)N[C@H](C)c1ccc(N2CC[NH+](C)CC2)c(F)c1 ZINC000195571266 474098446 /nfs/dbraw/zinc/09/84/46/474098446.db2.gz BXZDEVWVCCXIDH-CQSZACIVSA-N 1 1 334.439 2.514 40 30 EFEBMO Cc1ccc(C#N)c(NCc2ccccc2C[N@H+]2CCC[C@H]2CO)n1 ZINC000225514023 474220972 /nfs/dbraw/zinc/22/09/72/474220972.db2.gz LEXRCHKJHYSDGV-IBGZPJMESA-N 1 1 336.439 2.831 40 30 EFEBMO C[N@H+](Cc1ccccc1C(C)(C)C#N)[C@H]1CCC[C@H]1S(C)(=O)=O ZINC000248031248 474248980 /nfs/dbraw/zinc/24/89/80/474248980.db2.gz IDCKWBPWHFULMZ-DLBZAZTESA-N 1 1 334.485 2.885 40 30 EFEBMO C[N@@H+](Cc1ccccc1C(C)(C)C#N)[C@H]1CCC[C@H]1S(C)(=O)=O ZINC000248031248 474248985 /nfs/dbraw/zinc/24/89/85/474248985.db2.gz IDCKWBPWHFULMZ-DLBZAZTESA-N 1 1 334.485 2.885 40 30 EFEBMO C[N@H+]1CC[C@@H](COCC2CC2)CC12CN(Cc1ccccc1C#N)C2 ZINC000248135967 474266636 /nfs/dbraw/zinc/26/66/36/474266636.db2.gz OPJLLTWOMAWALC-GOSISDBHSA-N 1 1 339.483 2.881 40 30 EFEBMO C=CCO[C@H]1CC[N@@H+](Cc2cccc(C#N)c2)[C@H]1Cc1cnn(C)c1 ZINC000306137245 474811392 /nfs/dbraw/zinc/81/13/92/474811392.db2.gz QQKHJCCOBIZHJV-PMACEKPBSA-N 1 1 336.439 2.680 40 30 EFEBMO CN1CC[N@@H+]([C@H]2CCN(c3ccc(C#N)cc3)C2=O)Cc2ccccc21 ZINC000328849424 475055162 /nfs/dbraw/zinc/05/51/62/475055162.db2.gz UDSQEIYFHIOXRQ-FQEVSTJZSA-N 1 1 346.434 2.616 40 30 EFEBMO CN1CC[N@H+]([C@H]2CCN(c3ccc(C#N)cc3)C2=O)Cc2ccccc21 ZINC000328849424 475055171 /nfs/dbraw/zinc/05/51/71/475055171.db2.gz UDSQEIYFHIOXRQ-FQEVSTJZSA-N 1 1 346.434 2.616 40 30 EFEBMO N#Cc1ccc([C@H]([NH2+][C@@H](C[C@@H]2CCOC2)c2ccccc2)C(N)=O)cc1 ZINC000390835239 476805991 /nfs/dbraw/zinc/80/59/91/476805991.db2.gz HJUWSOVARRICAS-VDGAXYAQSA-N 1 1 349.434 2.842 40 30 EFEBMO C=CC[N@@H+]1CCOCC2(CCN(C(=O)c3ccccc3C)CC2)C1 ZINC000585102429 479284832 /nfs/dbraw/zinc/28/48/32/479284832.db2.gz GPMSGILABKKAAY-UHFFFAOYSA-N 1 1 328.456 2.736 40 30 EFEBMO Cc1ccc(N2CCC[N@H+](Cc3cccc(C#N)c3F)CC2)nn1 ZINC000611371661 479360688 /nfs/dbraw/zinc/36/06/88/479360688.db2.gz XKXDRYZVVKYYOV-UHFFFAOYSA-N 1 1 325.391 2.508 40 30 EFEBMO Cc1ccc(N2CCC[N@@H+](Cc3cccc(C#N)c3F)CC2)nn1 ZINC000611371661 479360694 /nfs/dbraw/zinc/36/06/94/479360694.db2.gz XKXDRYZVVKYYOV-UHFFFAOYSA-N 1 1 325.391 2.508 40 30 EFEBMO CCCCCCOc1ccc(C(C)=NNC2=[NH+]CCN2)cc1[N+](=O)[O-] ZINC000004154654 520103339 /nfs/dbraw/zinc/10/33/39/520103339.db2.gz AKJVZFLOSQWOMV-DEDYPNTBSA-N 1 1 347.419 2.827 40 30 EFEBMO C[N@@H+]1CC[C@H](NC(=O)c2ccc(C#N)cn2)[C@@H]1c1ccc(Cl)cc1 ZINC000090002290 283131063 /nfs/dbraw/zinc/13/10/63/283131063.db2.gz PIUVJWGREBGLGN-RDJZCZTQSA-N 1 1 340.814 2.782 40 30 EFEBMO C[N@H+]1CC[C@H](NC(=O)c2ccc(C#N)cn2)[C@@H]1c1ccc(Cl)cc1 ZINC000090002290 283131065 /nfs/dbraw/zinc/13/10/65/283131065.db2.gz PIUVJWGREBGLGN-RDJZCZTQSA-N 1 1 340.814 2.782 40 30 EFEBMO C[C@@H](C(=O)Nc1ccccc1C#N)N1CC[NH+](Cc2ccccc2)CC1 ZINC000023749797 212394951 /nfs/dbraw/zinc/39/49/51/212394951.db2.gz KJDRSXZDBNGWKG-KRWDZBQOSA-N 1 1 348.450 2.703 40 30 EFEBMO C=CC[NH+]1CCN([C@H](CCC)c2nnnn2C2CCCCC2)CC1 ZINC000019501876 212033886 /nfs/dbraw/zinc/03/38/86/212033886.db2.gz BUMKFGUANHPKIA-QGZVFWFLSA-N 1 1 332.496 2.823 40 30 EFEBMO N#Cc1ccc(NC(=O)CC[N@@H+]2CCCC[C@@H]2CCO)cc1Cl ZINC000078776817 217120259 /nfs/dbraw/zinc/12/02/59/217120259.db2.gz CFUZMBGCKHLXSK-OAHLLOKOSA-N 1 1 335.835 2.777 40 30 EFEBMO C=CCC(O)(CC=C)[C@@H]1CCC[N@H+]1Cc1ccnc(N2CCCC2)n1 ZINC000012240914 211328562 /nfs/dbraw/zinc/32/85/62/211328562.db2.gz WBJQAQQKUDHOLV-SFHVURJKSA-N 1 1 342.487 2.925 40 30 EFEBMO CC(=NNC(N)=[NH2+])c1ccc(NC(=S)Nc2ccccc2)cc1 ZINC000005011568 210360653 /nfs/dbraw/zinc/36/06/53/210360653.db2.gz AWTKMPYJPASKGD-NHDPSOOVSA-N 1 1 326.429 2.703 40 30 EFEBMO Cn1cc(C#N)cc1C(=O)Nc1nc(C[NH+]2CCCCCC2)cs1 ZINC000081709948 473245289 /nfs/dbraw/zinc/24/52/89/473245289.db2.gz KJCRQPZVGPXQHG-UHFFFAOYSA-N 1 1 343.456 2.982 40 30 EFEBMO N#Cc1cccc(C[NH+]2CCC3(CC(N4CCOCC4)C3)CC2)c1 ZINC000096159231 473318592 /nfs/dbraw/zinc/31/85/92/473318592.db2.gz CFFXGZSNXZUARO-UHFFFAOYSA-N 1 1 325.456 2.635 40 30 EFEBMO C[N@H+](Cc1ccc(C#N)cc1)[C@H]1CCN(c2sccc2C#N)C1=O ZINC000083168412 473325911 /nfs/dbraw/zinc/32/59/11/473325911.db2.gz IUCZEOIILFMCOS-INIZCTEOSA-N 1 1 336.420 2.729 40 30 EFEBMO C[N@@H+](Cc1ccc(C#N)cc1)[C@H]1CCN(c2sccc2C#N)C1=O ZINC000083168412 473325916 /nfs/dbraw/zinc/32/59/16/473325916.db2.gz IUCZEOIILFMCOS-INIZCTEOSA-N 1 1 336.420 2.729 40 30 EFEBMO N#Cc1ccc(N2C[C@]3(CC[N@@H+](Cc4ccncc4)C3)CC2=O)cc1 ZINC000096238842 473360666 /nfs/dbraw/zinc/36/06/66/473360666.db2.gz LQDOHPDOPCKZQT-HXUWFJFHSA-N 1 1 332.407 2.582 40 30 EFEBMO N#Cc1cccc(C[N@H+]2CCc3ncnc(NC4CCC4)c3CC2)c1 ZINC000096255757 473366070 /nfs/dbraw/zinc/36/60/70/473366070.db2.gz HUQYOMTWMPCUHG-UHFFFAOYSA-N 1 1 333.439 2.913 40 30 EFEBMO C[C@@H]1C[N@@H+](CCC(=O)Nc2sc3c(c2C#N)CCCC3)C[C@H](C)O1 ZINC000013165136 471819229 /nfs/dbraw/zinc/81/92/29/471819229.db2.gz PFAJWSHTJBNQRL-BETUJISGSA-N 1 1 347.484 2.936 40 30 EFEBMO C[C@@H]1C[N@H+](CCC(=O)Nc2sc3c(c2C#N)CCCC3)C[C@H](C)O1 ZINC000013165136 471819235 /nfs/dbraw/zinc/81/92/35/471819235.db2.gz PFAJWSHTJBNQRL-BETUJISGSA-N 1 1 347.484 2.936 40 30 EFEBMO COc1cccc(/C=N\N2CC[NH+](Cc3ccccc3)CC2)c1OC ZINC000019771481 471984200 /nfs/dbraw/zinc/98/42/00/471984200.db2.gz HWZLCXFEKXKQPV-QNGOZBTKSA-N 1 1 339.439 2.856 40 30 EFEBMO CCOc1cc(/C=N\N2CC[NH+](Cc3ccccc3)CC2)ccc1O ZINC000019771483 471985071 /nfs/dbraw/zinc/98/50/71/471985071.db2.gz DJFJAVMDRWMJLC-QNGOZBTKSA-N 1 1 339.439 2.943 40 30 EFEBMO C[C@H]1C[NH+](CCC(=O)Nc2sc3c(c2C#N)CCCC3)C[C@H](C)O1 ZINC000025515394 472099994 /nfs/dbraw/zinc/09/99/94/472099994.db2.gz PFAJWSHTJBNQRL-STQMWFEESA-N 1 1 347.484 2.936 40 30 EFEBMO Cc1ccc(C[N@H+]2CC[C@@]3(C[C@@H](Nc4cccc(C#N)n4)CO3)C2)o1 ZINC000107728686 472978864 /nfs/dbraw/zinc/97/88/64/472978864.db2.gz LCBLSLAWGHGKLK-VQIMIIECSA-N 1 1 338.411 2.700 40 30 EFEBMO N#Cc1cccc(C[N@@H+]2CCC3(CC(NC(=O)c4cccnc4)C3)C2)c1 ZINC000108527422 473036283 /nfs/dbraw/zinc/03/62/83/473036283.db2.gz GBONCROSGZZYKO-UHFFFAOYSA-N 1 1 346.434 2.738 40 30 EFEBMO C[NH+](C)CCN(Cc1cccc(C#N)c1)C(=O)c1ccc(F)cc1O ZINC000094068037 473172697 /nfs/dbraw/zinc/17/26/97/473172697.db2.gz QDBABYARYIBNHE-UHFFFAOYSA-N 1 1 341.386 2.607 40 30 EFEBMO N#Cc1cccc(CNc2cccc(C[N@@H+]3CCC[C@H](C(N)=O)C3)c2)c1 ZINC000096482849 473442326 /nfs/dbraw/zinc/44/23/26/473442326.db2.gz NCHYAEADKXGYMA-IBGZPJMESA-N 1 1 348.450 2.868 40 30 EFEBMO N#Cc1cccc(CNc2cccc(C[N@@H+]3CCC[C@@H](C(N)=O)C3)c2)c1 ZINC000096482850 473442568 /nfs/dbraw/zinc/44/25/68/473442568.db2.gz NCHYAEADKXGYMA-LJQANCHMSA-N 1 1 348.450 2.868 40 30 EFEBMO COc1cc(C#N)ccc1C[NH2+][C@H](C)c1ccc(S(C)(=O)=O)cc1 ZINC000096490847 473448073 /nfs/dbraw/zinc/44/80/73/473448073.db2.gz SSHDTOFKHVSDOX-CYBMUJFWSA-N 1 1 344.436 2.821 40 30 EFEBMO N#Cc1cc(N[C@H]2CCCC[C@H]2[NH+]2CCOCC2)ccc1[N+](=O)[O-] ZINC000096503211 473455451 /nfs/dbraw/zinc/45/54/51/473455451.db2.gz UWPAXIVQYQPGCQ-DOTOQJQBSA-N 1 1 330.388 2.522 40 30 EFEBMO CC(C)[C@](C)(C#N)NC(=O)C[N@H+]1CCC[C@H]1C[C@@H](O)c1ccccc1 ZINC000245338788 474573840 /nfs/dbraw/zinc/57/38/40/474573840.db2.gz ONXQAFOXRPXIEX-NSHGMRRFSA-N 1 1 343.471 2.629 40 30 EFEBMO CN(C(=[NH2+])NC[C@@H]1CCN(C)[C@H]1c1ccc(Cl)c(F)c1)C1CC1 ZINC000252478965 474665707 /nfs/dbraw/zinc/66/57/07/474665707.db2.gz AYDOUNSSBPBCRP-LRDDRELGSA-N 1 1 338.858 2.881 40 30 EFEBMO N#CC1(CCCN2CC[NH+](Cc3cccs3)CC2)CCOCC1 ZINC000330031878 475187758 /nfs/dbraw/zinc/18/77/58/475187758.db2.gz FIYKHNBFOLDRRC-UHFFFAOYSA-N 1 1 333.501 2.966 40 30 EFEBMO C[C@@H](C(=O)NC1(C#N)CCCCC1)[N@H+]1CCC2(CCOCC2)[C@H]1C ZINC000375242875 476735576 /nfs/dbraw/zinc/73/55/76/476735576.db2.gz RJSHBEOWVAFLGM-JKSUJKDBSA-N 1 1 333.476 2.609 40 30 EFEBMO COc1cc2c(c(OC)c1OC)CC[N@H+]([C@@H]1CC[C@@H](C#N)C1)CC2 ZINC000590162726 479612201 /nfs/dbraw/zinc/61/22/01/479612201.db2.gz NAKLOLHJFOJVJN-UKRRQHHQSA-N 1 1 330.428 2.805 40 30 EFEBMO C#CCOc1cccc(C[N@H+]2C[C@@H]3C(c4ccccc4)=NO[C@@H]3C2)c1 ZINC000072343310 216159747 /nfs/dbraw/zinc/15/97/47/216159747.db2.gz HHJVXEWJJOUXLB-VQTJNVASSA-N 1 1 332.403 2.934 40 30 EFEBMO C#CCOc1cccc(C[N@@H+]2C[C@@H]3C(c4ccccc4)=NO[C@@H]3C2)c1 ZINC000072343310 216159750 /nfs/dbraw/zinc/15/97/50/216159750.db2.gz HHJVXEWJJOUXLB-VQTJNVASSA-N 1 1 332.403 2.934 40 30 EFEBMO N#Cc1cc(F)ccc1C[NH+]1CCC(CN2CCCCC2=O)CC1 ZINC000072663736 216290000 /nfs/dbraw/zinc/29/00/00/216290000.db2.gz FBWXYILWLDKSDJ-UHFFFAOYSA-N 1 1 329.419 2.922 40 30 EFEBMO N#Cc1ccc(CNC(=O)NC[C@H]2CC[N@@H+](Cc3ccccc3)C2)cc1 ZINC000194010657 240399782 /nfs/dbraw/zinc/39/97/82/240399782.db2.gz BAALLNKOZGQEJF-HXUWFJFHSA-N 1 1 348.450 2.880 40 30 EFEBMO C[N@@H+](Cc1ccc(C#N)cc1F)C[C@H](O)COCc1ccccc1 ZINC000079311499 217206836 /nfs/dbraw/zinc/20/68/36/217206836.db2.gz ACFUMHCAWUQNCI-SFHVURJKSA-N 1 1 328.387 2.707 40 30 EFEBMO C[N@H+](Cc1ccc(C#N)cc1F)C[C@H](O)COCc1ccccc1 ZINC000079311499 217206838 /nfs/dbraw/zinc/20/68/38/217206838.db2.gz ACFUMHCAWUQNCI-SFHVURJKSA-N 1 1 328.387 2.707 40 30 EFEBMO Cc1cc(C(=O)N2C[C@@H]3CCC[N@H+]3Cc3ccccc32)ncc1C#N ZINC000580627011 324200490 /nfs/dbraw/zinc/20/04/90/324200490.db2.gz YWHKESKJLOZWRF-KRWDZBQOSA-N 1 1 332.407 2.887 40 30 EFEBMO CS[C@H]1CCC[C@H]1[N@H+](C)CCS(=O)(=O)c1ccc(C#N)cc1 ZINC000081517234 473212500 /nfs/dbraw/zinc/21/25/00/473212500.db2.gz HIKIYZCYPCFYFS-CVEARBPZSA-N 1 1 338.498 2.548 40 30 EFEBMO CS[C@H]1CCC[C@H]1[N@@H+](C)CCS(=O)(=O)c1ccc(C#N)cc1 ZINC000081517234 473212504 /nfs/dbraw/zinc/21/25/04/473212504.db2.gz HIKIYZCYPCFYFS-CVEARBPZSA-N 1 1 338.498 2.548 40 30 EFEBMO N#Cc1cccc(N[C@@H]2CO[C@@]3(C2)CCC[N@@H+](Cc2ccoc2)C3)n1 ZINC000096048305 473272345 /nfs/dbraw/zinc/27/23/45/473272345.db2.gz MLLXNQVDFDOQNK-PKOBYXMFSA-N 1 1 338.411 2.782 40 30 EFEBMO N#Cc1cccc(C[N@@H+]2CC[C@H]3[C@H]2CCN3C(=O)c2cscn2)c1 ZINC000096184573 473326358 /nfs/dbraw/zinc/32/63/58/473326358.db2.gz QMPKWTQIVRCZBB-SJORKVTESA-N 1 1 338.436 2.504 40 30 EFEBMO N#Cc1cccc(C[N@H+]2Cc3ccnn3C[C@H](COCC3CC3)C2)c1 ZINC000096189100 473330016 /nfs/dbraw/zinc/33/00/16/473330016.db2.gz QCPRNXDMIRCENW-LJQANCHMSA-N 1 1 336.439 2.813 40 30 EFEBMO N#Cc1cccc(C[N@@H+]2Cc3ccnn3C[C@H](COCC3CC3)C2)c1 ZINC000096189100 473330025 /nfs/dbraw/zinc/33/00/25/473330025.db2.gz QCPRNXDMIRCENW-LJQANCHMSA-N 1 1 336.439 2.813 40 30 EFEBMO CC[NH+](CC)Cc1cnc2n1CCN(Cc1cccc(C#N)c1)CC2 ZINC000096196827 473332745 /nfs/dbraw/zinc/33/27/45/473332745.db2.gz FWXXKQURVZRANS-UHFFFAOYSA-N 1 1 337.471 2.655 40 30 EFEBMO C=CC[N@@H+]1CCC[C@@]12CCCN(C(=O)Cc1cccc(OC)c1)C2 ZINC000096214750 473347020 /nfs/dbraw/zinc/34/70/20/473347020.db2.gz XZXYMMNTUAKNOO-HXUWFJFHSA-N 1 1 328.456 2.881 40 30 EFEBMO C=CC[N@@H+]1CCC[C@]12CCCN(C(=O)Cc1cccc(OC)c1)C2 ZINC000096214749 473347447 /nfs/dbraw/zinc/34/74/47/473347447.db2.gz XZXYMMNTUAKNOO-FQEVSTJZSA-N 1 1 328.456 2.881 40 30 EFEBMO N#Cc1cccc(OC[C@H]2CO[C@@H]3C[N@H+](C4CCSCC4)C[C@H]23)c1 ZINC000096219222 473351127 /nfs/dbraw/zinc/35/11/27/473351127.db2.gz FZOIQWZNYCAYGE-KFKAGJAMSA-N 1 1 344.480 2.779 40 30 EFEBMO N#Cc1cccc(N[C@@H]2CO[C@]3(C2)CCC[N@@H+](Cc2ccco2)C3)n1 ZINC000096223056 473356107 /nfs/dbraw/zinc/35/61/07/473356107.db2.gz ZBVLANSVYBABPF-LPHOPBHVSA-N 1 1 338.411 2.782 40 30 EFEBMO C=C[C@H]1C[N@@H+]2CC[C@H]1C[C@@H]2CNC(=O)Nc1cc(OC)cc(OC)c1 ZINC000008300046 471679499 /nfs/dbraw/zinc/67/94/99/471679499.db2.gz SAHVNHOEIGBQAR-OFQRWUPVSA-N 1 1 345.443 2.722 40 30 biogenic,in-vitro EFEBMO CC(C)N(Cc1ccc(C#N)cc1)C(=O)C[N@@H+](C)[C@H]1CCSC1 ZINC000089937379 472553185 /nfs/dbraw/zinc/55/31/85/472553185.db2.gz DNLOHQOWSIMNNO-KRWDZBQOSA-N 1 1 331.485 2.733 40 30 EFEBMO N#Cc1ccc(C[NH2+][C@H](CN2CCOCC2)c2ccccc2)c(F)c1 ZINC000120158611 472639887 /nfs/dbraw/zinc/63/98/87/472639887.db2.gz MNLYIVCBTSGFIS-HXUWFJFHSA-N 1 1 339.414 2.860 40 30 EFEBMO C=CCOC[C@@]12CCCO[C@H]1CC[N@H+](Cc1cccnc1OC)C2 ZINC000107771362 472981198 /nfs/dbraw/zinc/98/11/98/472981198.db2.gz PBGGRZCRGTXFQM-HKUYNNGSSA-N 1 1 332.444 2.664 40 30 EFEBMO CCc1nsc(N2CCC[N@H+](Cc3cc(C#N)cs3)CC2)n1 ZINC000093871638 473157688 /nfs/dbraw/zinc/15/76/88/473157688.db2.gz SVRGKGHHVZHEPQ-UHFFFAOYSA-N 1 1 333.486 2.746 40 30 EFEBMO CCc1nsc(N2CCC[N@@H+](Cc3cc(C#N)cs3)CC2)n1 ZINC000093871638 473157693 /nfs/dbraw/zinc/15/76/93/473157693.db2.gz SVRGKGHHVZHEPQ-UHFFFAOYSA-N 1 1 333.486 2.746 40 30 EFEBMO C[C@@H](c1cccc(C#N)c1)N1CC[NH+](CCO[C@H]2CCCCO2)CC1 ZINC000225531865 474223128 /nfs/dbraw/zinc/22/31/28/474223128.db2.gz PGVPDUWMMAECOX-PXNSSMCTSA-N 1 1 343.471 2.780 40 30 EFEBMO CC(=O)N[C@H]1CCC[N@H+](Cc2cccn2Cc2ccccc2C#N)C1 ZINC000189664414 474459696 /nfs/dbraw/zinc/45/96/96/474459696.db2.gz AVFQZFFTKPCVNH-IBGZPJMESA-N 1 1 336.439 2.509 40 30 EFEBMO CC(=O)N[C@H]1CCC[N@@H+](Cc2cccn2Cc2ccccc2C#N)C1 ZINC000189664414 474459701 /nfs/dbraw/zinc/45/97/01/474459701.db2.gz AVFQZFFTKPCVNH-IBGZPJMESA-N 1 1 336.439 2.509 40 30 EFEBMO CN(C(=[NH2+])NC[C@H]1CCN(C)[C@@H]1c1ccc(Cl)c(F)c1)C1CC1 ZINC000252478966 474666056 /nfs/dbraw/zinc/66/60/56/474666056.db2.gz AYDOUNSSBPBCRP-MLGOLLRUSA-N 1 1 338.858 2.881 40 30 EFEBMO C=CCN1CC[C@]2(C[N@@H+](Cc3ccoc3)C[C@H]2c2nccs2)C1=O ZINC000306132766 474808943 /nfs/dbraw/zinc/80/89/43/474808943.db2.gz LRSGBZSQQHJPOP-MAUKXSAKSA-N 1 1 343.452 2.740 40 30 EFEBMO COC(=O)[C@@H]1C[N@@H+](Cc2ccc(C#N)cc2)C[C@H]1c1ccc(O)cc1 ZINC000296079739 475190198 /nfs/dbraw/zinc/19/01/98/475190198.db2.gz QLUFALPSEIMYPN-RBUKOAKNSA-N 1 1 336.391 2.652 40 30 EFEBMO O=[N+]([O-])c1cc(C=[NH+]Nc2ccccc2)ccc1N1CCOCC1 ZINC000409008342 476976392 /nfs/dbraw/zinc/97/63/92/476976392.db2.gz WEWMDSKYYDJXNL-AQTBWJFISA-N 1 1 326.356 2.877 40 30 EFEBMO CN(C)c1[nH+]cc(CNC(=O)[C@@H]2C[C@@]23CCOc2ccccc23)n1C ZINC000329746963 545838691 /nfs/dbraw/zinc/83/86/91/545838691.db2.gz ZBPDXHHGMLUWNP-HNAYVOBHSA-N 1 1 340.427 2.683 40 30 EFEBMO C[C@H](c1cccc(C#N)c1)[N@@H+](C)C1CCN(CCn2cccn2)CC1 ZINC000189873473 237341997 /nfs/dbraw/zinc/34/19/97/237341997.db2.gz VBNSBHWTCBHYIT-QGZVFWFLSA-N 1 1 337.471 2.912 40 30 EFEBMO Cc1nccc(NC(=O)N2CCC[N@@H+](CC3CCCCC3)CC2)n1 ZINC000330101237 241487569 /nfs/dbraw/zinc/48/75/69/241487569.db2.gz FITIZTBINHCDOJ-UHFFFAOYSA-N 1 1 331.464 2.919 40 30 EFEBMO C=CCn1cc(C[N@H+]2CCc3nc(C)[nH]c(=O)c3C2)c2ccccc21 ZINC000019576552 212045949 /nfs/dbraw/zinc/04/59/49/212045949.db2.gz RURKDAFWBVMNGA-UHFFFAOYSA-N 1 1 334.423 2.777 40 30 EFEBMO Cc1cccc(N2CC[C@]3(C[C@H](Nc4cccc(C#N)n4)CO3)C2)[nH+]1 ZINC000096072688 203824338 /nfs/dbraw/zinc/82/43/38/203824338.db2.gz JOTUSTRPUHYGJF-LPHOPBHVSA-N 1 1 335.411 2.507 40 30 EFEBMO C#C[C@H]1C[N@@H+]2CC[C@H]1C[C@@H]2CNC(=S)Nc1cc(C)cc(C)c1 ZINC000008254618 544421410 /nfs/dbraw/zinc/42/14/10/544421410.db2.gz CGJFBNCDNSFFSQ-XYJFISCASA-N 1 1 327.497 2.933 40 30 biogenic,in-vitro EFEBMO C[C@H]1CC[N@H+](Cc2nnc(-c3ccc(C#N)cc3)o2)C[C@@H]1n1ccnc1 ZINC000096489089 544559705 /nfs/dbraw/zinc/55/97/05/544559705.db2.gz XJQOULNWLMJKNW-YOEHRIQHSA-N 1 1 348.410 2.888 40 30 EFEBMO C[C@H]1CC[N@@H+](Cc2nnc(-c3ccc(C#N)cc3)o2)C[C@@H]1n1ccnc1 ZINC000096489089 544559711 /nfs/dbraw/zinc/55/97/11/544559711.db2.gz XJQOULNWLMJKNW-YOEHRIQHSA-N 1 1 348.410 2.888 40 30 EFEBMO C[N@@H+]1CC[C@@H](NC(=O)c2ccc(C#N)cn2)[C@@H]1c1ccc(Cl)cc1 ZINC000090002291 277137241 /nfs/dbraw/zinc/13/72/41/277137241.db2.gz PIUVJWGREBGLGN-WBVHZDCISA-N 1 1 340.814 2.782 40 30 EFEBMO C[N@H+]1CC[C@@H](NC(=O)c2ccc(C#N)cn2)[C@@H]1c1ccc(Cl)cc1 ZINC000090002291 277137244 /nfs/dbraw/zinc/13/72/44/277137244.db2.gz PIUVJWGREBGLGN-WBVHZDCISA-N 1 1 340.814 2.782 40 30 EFEBMO C=CC[N@@H+]1CCC[C@]12CCCN(S(=O)(=O)c1cccc(F)c1)C2 ZINC000096214819 473348075 /nfs/dbraw/zinc/34/80/75/473348075.db2.gz VOYDWUSWIKSHQL-QGZVFWFLSA-N 1 1 338.448 2.631 40 30 EFEBMO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CC[NH+](C)CC4)[C@H]3C[C@@H]12 ZINC000019703405 471983223 /nfs/dbraw/zinc/98/32/23/471983223.db2.gz LLAWFIRDWMEMEQ-BFMVXSJESA-N 1 1 332.488 2.548 40 30 biogenic EFEBMO CCn1c2ccccc2nc1[C@@H](C)[NH2+]CC(=O)NC1(C#N)CCCC1 ZINC000119289494 472543799 /nfs/dbraw/zinc/54/37/99/472543799.db2.gz XLCFPTXOCAIGLC-CQSZACIVSA-N 1 1 339.443 2.659 40 30 EFEBMO C[NH+]1CCC(C#N)(NC(=O)c2cccc(C(F)(F)F)c2F)CC1 ZINC000079891346 472938086 /nfs/dbraw/zinc/93/80/86/472938086.db2.gz SRKDAULJOLDEIK-UHFFFAOYSA-N 1 1 329.297 2.562 40 30 EFEBMO CS[C@@H]1CCC[C@H]1[N@H+](C)CCS(=O)(=O)c1ccc(C#N)cc1 ZINC000110659016 473168738 /nfs/dbraw/zinc/16/87/38/473168738.db2.gz HIKIYZCYPCFYFS-HZPDHXFCSA-N 1 1 338.498 2.548 40 30 EFEBMO CS[C@@H]1CCC[C@H]1[N@@H+](C)CCS(=O)(=O)c1ccc(C#N)cc1 ZINC000110659016 473168743 /nfs/dbraw/zinc/16/87/43/473168743.db2.gz HIKIYZCYPCFYFS-HZPDHXFCSA-N 1 1 338.498 2.548 40 30 EFEBMO C[N@@H+](CCC(=O)NCc1ccc(F)cc1)Cc1ccc(C#N)cc1 ZINC000096435716 473415566 /nfs/dbraw/zinc/41/55/66/473415566.db2.gz VYGLTIRTQVHTHQ-UHFFFAOYSA-N 1 1 325.387 2.836 40 30 EFEBMO C[C@H](c1cccc(C#N)c1)[NH+]1CCN(C[C@H](O)CC(F)(F)F)CC1 ZINC000225548535 474224484 /nfs/dbraw/zinc/22/44/84/474224484.db2.gz QSIKRSFEJPYECE-CZUORRHYSA-N 1 1 341.377 2.550 40 30 EFEBMO C[C@H](c1cccc(C#N)c1)N1CC[NH+](C[C@H](O)CC(F)(F)F)CC1 ZINC000225548535 474224491 /nfs/dbraw/zinc/22/44/91/474224491.db2.gz QSIKRSFEJPYECE-CZUORRHYSA-N 1 1 341.377 2.550 40 30 EFEBMO CC(=O)N[C@@H]1CCC[N@H+](Cc2cccn2Cc2ccccc2C#N)C1 ZINC000189664396 474459449 /nfs/dbraw/zinc/45/94/49/474459449.db2.gz AVFQZFFTKPCVNH-LJQANCHMSA-N 1 1 336.439 2.509 40 30 EFEBMO CC(=O)N[C@@H]1CCC[N@@H+](Cc2cccn2Cc2ccccc2C#N)C1 ZINC000189664396 474459456 /nfs/dbraw/zinc/45/94/56/474459456.db2.gz AVFQZFFTKPCVNH-LJQANCHMSA-N 1 1 336.439 2.509 40 30 EFEBMO C=CCc1cc(C[N@H+]2C[C@H](CC)O[C@@]3(CCOC3)C2)cc(OC)c1O ZINC000240423786 474549171 /nfs/dbraw/zinc/54/91/71/474549171.db2.gz FQVBHLDZHJNYMA-PXNSSMCTSA-N 1 1 347.455 2.899 40 30 EFEBMO C=CCc1cc(C[N@@H+]2C[C@H](CC)O[C@@]3(CCOC3)C2)cc(OC)c1O ZINC000240423786 474549176 /nfs/dbraw/zinc/54/91/76/474549176.db2.gz FQVBHLDZHJNYMA-PXNSSMCTSA-N 1 1 347.455 2.899 40 30 EFEBMO C=CCOC[C@@H]1C[C@@H]2OCC[N@H+](Cc3ccc4c(c3)OCO4)[C@H]2C1 ZINC000253377409 474730563 /nfs/dbraw/zinc/73/05/63/474730563.db2.gz WZSSLRDHKPLYIB-BQFCYCMXSA-N 1 1 331.412 2.597 40 30 EFEBMO C=CCOC[C@@H]1C[C@@H]2OCC[N@@H+](Cc3ccc4c(c3)OCO4)[C@H]2C1 ZINC000253377409 474730570 /nfs/dbraw/zinc/73/05/70/474730570.db2.gz WZSSLRDHKPLYIB-BQFCYCMXSA-N 1 1 331.412 2.597 40 30 EFEBMO N#Cc1ccc([C@H]([NH2+][C@H](C[C@H]2CCOC2)c2ccccc2)C(N)=O)cc1 ZINC000390835236 476805709 /nfs/dbraw/zinc/80/57/09/476805709.db2.gz HJUWSOVARRICAS-AHRSYUTCSA-N 1 1 349.434 2.842 40 30 EFEBMO C[C@@H](c1cccc(C#N)c1)[N@@H+](C)C1CCN(CCn2cccn2)CC1 ZINC000189873453 534079445 /nfs/dbraw/zinc/07/94/45/534079445.db2.gz VBNSBHWTCBHYIT-KRWDZBQOSA-N 1 1 337.471 2.912 40 30 EFEBMO C[C@@H](Oc1ccccc1C#N)C(=O)N1CC[NH+](Cc2ccccc2)CC1 ZINC000022384970 212294841 /nfs/dbraw/zinc/29/48/41/212294841.db2.gz IRGZHLXQRACJEQ-QGZVFWFLSA-N 1 1 349.434 2.670 40 30 EFEBMO Cn1cc[nH+]c1N1CCC(NC(=O)c2cccc3cnccc32)CC1 ZINC000328718319 241226355 /nfs/dbraw/zinc/22/63/55/241226355.db2.gz FSKWKMAQOTWMEX-UHFFFAOYSA-N 1 1 335.411 2.942 40 30 EFEBMO C[C@H](C(=O)Nc1cccc(C#N)c1)N1CC[NH+](Cc2ccccc2)CC1 ZINC000021822263 212254589 /nfs/dbraw/zinc/25/45/89/212254589.db2.gz KYXXOABMPHIYGD-QGZVFWFLSA-N 1 1 348.450 2.703 40 30 EFEBMO C=CCn1cc(CN2C[C@@H]3CCC[N@@H+]3C[C@@H]2CCSC)c(C)n1 ZINC000019552334 212040655 /nfs/dbraw/zinc/04/06/55/212040655.db2.gz OSUHMXPDIOQWOQ-ROUUACIJSA-N 1 1 334.533 2.779 40 30 EFEBMO N#Cc1ccc(NC(=O)CC[N@@H+]2CCCC[C@H]2CCO)cc1Cl ZINC000078776821 217119823 /nfs/dbraw/zinc/11/98/23/217119823.db2.gz CFUZMBGCKHLXSK-HNNXBMFYSA-N 1 1 335.835 2.777 40 30 EFEBMO N#Cc1cccc(N[C@H]2CO[C@]3(C2)CCC[N@@H+](Cc2cccnc2)C3)n1 ZINC000096048318 473270588 /nfs/dbraw/zinc/27/05/88/473270588.db2.gz WXLMDHRJKZPTAJ-QUCCMNQESA-N 1 1 349.438 2.584 40 30 EFEBMO N#Cc1cccc(N[C@@H]2CO[C@]3(C2)CCC[N@@H+](Cc2cccnc2)C3)n1 ZINC000096048319 473271634 /nfs/dbraw/zinc/27/16/34/473271634.db2.gz WXLMDHRJKZPTAJ-ICSRJNTNSA-N 1 1 349.438 2.584 40 30 EFEBMO C=CCOC[C@]12CCCO[C@H]1CC[N@H+](Cc1cccnc1OC)C2 ZINC000096065027 473286460 /nfs/dbraw/zinc/28/64/60/473286460.db2.gz PBGGRZCRGTXFQM-PKOBYXMFSA-N 1 1 332.444 2.664 40 30 EFEBMO C=CC[N@@H+]1CCC[C@]12CCCN(C(=O)Cc1ccc(OC)cc1)C2 ZINC000096214769 473347642 /nfs/dbraw/zinc/34/76/42/473347642.db2.gz UFJRFDMMBVBOBN-FQEVSTJZSA-N 1 1 328.456 2.881 40 30 EFEBMO C=CC[N@@H+]1CCC[C@@]12CCCN(S(=O)(=O)c1cccc(F)c1)C2 ZINC000096214818 473347669 /nfs/dbraw/zinc/34/76/69/473347669.db2.gz VOYDWUSWIKSHQL-KRWDZBQOSA-N 1 1 338.448 2.631 40 30 EFEBMO N#Cc1ccc(N2C[C@]3(CC[N@@H+](Cc4cccnc4)C3)CC2=O)cc1 ZINC000096238840 473361038 /nfs/dbraw/zinc/36/10/38/473361038.db2.gz FCJXYTMYNKXCKD-HXUWFJFHSA-N 1 1 332.407 2.582 40 30 EFEBMO N#Cc1cccc(C[N@H+]2CCc3ncnc(N4CCCC4)c3CC2)c1 ZINC000096255443 473366198 /nfs/dbraw/zinc/36/61/98/473366198.db2.gz GLCAGKNXLNJSBK-UHFFFAOYSA-N 1 1 333.439 2.549 40 30 EFEBMO CC(=NNC(N)=[NH2+])c1ccc(NC(=S)Nc2ccccc2)cc1 ZINC000017005528 471953360 /nfs/dbraw/zinc/95/33/60/471953360.db2.gz AWTKMPYJPASKGD-SRZZPIQSSA-N 1 1 326.429 2.703 40 30 EFEBMO C#CC[N@H+]1CCC[C@H](OC(=O)C(O)(c2ccccc2)c2ccccc2)C1 ZINC000031947027 472402417 /nfs/dbraw/zinc/40/24/17/472402417.db2.gz WAZLUBXULQIYPV-FQEVSTJZSA-N 1 1 349.430 2.563 40 30 EFEBMO C#CC[N@@H+]1CCC[C@H](OC(=O)C(O)(c2ccccc2)c2ccccc2)C1 ZINC000031947027 472402423 /nfs/dbraw/zinc/40/24/23/472402423.db2.gz WAZLUBXULQIYPV-FQEVSTJZSA-N 1 1 349.430 2.563 40 30 EFEBMO C=CCN(C)C(=O)N[C@@H]1CC[N@@H+](C2CC2)[C@@H]1c1cccc(OC)c1 ZINC000155745968 472607048 /nfs/dbraw/zinc/60/70/48/472607048.db2.gz OKUCZINNYBZCPM-QZTJIDSGSA-N 1 1 329.444 2.800 40 30 EFEBMO CC(C)(C)c1ccc(C(=O)Oc2cccc(C=NNC(N)=[NH2+])c2)cc1 ZINC000059399014 472627066 /nfs/dbraw/zinc/62/70/66/472627066.db2.gz ZUDGOQWRUPJIGW-WSDLNYQXSA-N 1 1 338.411 2.811 40 30 EFEBMO Cc1ccc(C(=O)N2CC[NH+](CCCSCC#N)CC2)cc1F ZINC000080631457 473060279 /nfs/dbraw/zinc/06/02/79/473060279.db2.gz OHRSLFJVGPJSBR-UHFFFAOYSA-N 1 1 335.448 2.539 40 30 EFEBMO O=C(CSC1CCCC1)NCC#CC[N@@H+]1CCc2ccccc2C1 ZINC000075164958 473144184 /nfs/dbraw/zinc/14/41/84/473144184.db2.gz WRCKTHPCGBBNND-UHFFFAOYSA-N 1 1 342.508 2.840 40 30 EFEBMO O=C(CSC1CCCC1)NCC#CC[N@H+]1CCc2ccccc2C1 ZINC000075164958 473144190 /nfs/dbraw/zinc/14/41/90/473144190.db2.gz WRCKTHPCGBBNND-UHFFFAOYSA-N 1 1 342.508 2.840 40 30 EFEBMO CS[C@H]1CC[C@H]([N@H+](C)CCS(=O)(=O)c2ccc(C#N)cc2)C1 ZINC000096448416 473426152 /nfs/dbraw/zinc/42/61/52/473426152.db2.gz LZDIOOAPKGVCRX-GJZGRUSLSA-N 1 1 338.498 2.548 40 30 EFEBMO CS[C@H]1CC[C@H]([N@@H+](C)CCS(=O)(=O)c2ccc(C#N)cc2)C1 ZINC000096448416 473426161 /nfs/dbraw/zinc/42/61/61/473426161.db2.gz LZDIOOAPKGVCRX-GJZGRUSLSA-N 1 1 338.498 2.548 40 30 EFEBMO C[N@H+](Cc1nccs1)[C@H]1CC12CCN(c1ccnc(C#N)c1)CC2 ZINC000289615599 474346067 /nfs/dbraw/zinc/34/60/67/474346067.db2.gz LCQLVESMTSYBKR-INIZCTEOSA-N 1 1 339.468 2.901 40 30 EFEBMO C[N@@H+](Cc1nccs1)[C@H]1CC12CCN(c1ccnc(C#N)c1)CC2 ZINC000289615599 474346077 /nfs/dbraw/zinc/34/60/77/474346077.db2.gz LCQLVESMTSYBKR-INIZCTEOSA-N 1 1 339.468 2.901 40 30 EFEBMO C=C(C)[C@@H]1OCC[C@H]1CNC(=O)N1CCC[N@H+](C2CCCC2)CC1 ZINC000253426026 474751614 /nfs/dbraw/zinc/75/16/14/474751614.db2.gz FKLZDXWZWDHBTG-WMZOPIPTSA-N 1 1 335.492 2.628 40 30 EFEBMO CCn1nncc1C(=O)NC[C@@H]1CCC[N@@H+](C)[C@@H]1c1cccs1 ZINC000328832821 535920959 /nfs/dbraw/zinc/92/09/59/535920959.db2.gz KWOLJEDHOYYRNU-WFASDCNBSA-N 1 1 333.461 2.747 40 30 EFEBMO N#Cc1c[nH]c(C(=O)N2CCC[N@@H+](Cc3ccc(Cl)cc3)CC2)c1 ZINC000175164141 231396625 /nfs/dbraw/zinc/39/66/25/231396625.db2.gz ONESAPSZDMPCEX-UHFFFAOYSA-N 1 1 342.830 2.888 40 30 EFEBMO N#Cc1c[nH]c(C(=O)N2CCC[N@H+](Cc3ccc(Cl)cc3)CC2)c1 ZINC000175164141 231396628 /nfs/dbraw/zinc/39/66/28/231396628.db2.gz ONESAPSZDMPCEX-UHFFFAOYSA-N 1 1 342.830 2.888 40 30 EFEBMO C[C@@H](C(=O)Nc1cccc(C#N)c1)N1CC[NH+](Cc2ccccc2)CC1 ZINC000021822264 212255107 /nfs/dbraw/zinc/25/51/07/212255107.db2.gz KYXXOABMPHIYGD-KRWDZBQOSA-N 1 1 348.450 2.703 40 30 EFEBMO CS[C@H]1CCC[C@@H]1[N@H+](C)CCS(=O)(=O)c1ccc(C#N)cc1 ZINC000081517235 278161889 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2.729 40 30 EFEBMO C[N@@H+](Cc1ccc(C#N)cc1)[C@@H]1CCN(c2sccc2C#N)C1=O ZINC000083168411 473326508 /nfs/dbraw/zinc/32/65/08/473326508.db2.gz IUCZEOIILFMCOS-MRXNPFEDSA-N 1 1 336.420 2.729 40 30 EFEBMO CC(C)[N@H+](C)Cc1cnc2n1CCN(Cc1cccc(C#N)c1)CC2 ZINC000096196843 473332899 /nfs/dbraw/zinc/33/28/99/473332899.db2.gz VAMZWQBFTMAPHW-UHFFFAOYSA-N 1 1 337.471 2.653 40 30 EFEBMO CC(C)[N@@H+](C)Cc1cnc2n1CCN(Cc1cccc(C#N)c1)CC2 ZINC000096196843 473332905 /nfs/dbraw/zinc/33/29/05/473332905.db2.gz VAMZWQBFTMAPHW-UHFFFAOYSA-N 1 1 337.471 2.653 40 30 EFEBMO C=CCN1CCN(C(=O)NCc2cccnc2)Cc2ccc(C)[nH+]c21 ZINC000096199062 473335489 /nfs/dbraw/zinc/33/54/89/473335489.db2.gz XEUFXHGUQDOHOY-UHFFFAOYSA-N 1 1 337.427 2.503 40 30 EFEBMO N#Cc1ccc(N2CC[NH+](Cc3cccs3)CC2)c([N+](=O)[O-])c1 ZINC000025372593 472093052 /nfs/dbraw/zinc/09/30/52/472093052.db2.gz NLKIHORXKIGQLQ-UHFFFAOYSA-N 1 1 328.397 2.850 40 30 EFEBMO Cc1nc(C)c(C(=O)NCC#CC[N@H+](C)Cc2ccccc2)s1 ZINC000085470621 472252445 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EFEBMO C[C@H](c1cccc(C#N)c1)N1CC[NH+](C[C@@H](O)CC(F)(F)F)CC1 ZINC000225548599 474224381 /nfs/dbraw/zinc/22/43/81/474224381.db2.gz QSIKRSFEJPYECE-CJNGLKHVSA-N 1 1 341.377 2.550 40 30 EFEBMO C[N@H+]1CC[C@H](COCC2CC2)CC12CN(Cc1ccccc1C#N)C2 ZINC000248135974 474265616 /nfs/dbraw/zinc/26/56/16/474265616.db2.gz OPJLLTWOMAWALC-SFHVURJKSA-N 1 1 339.483 2.881 40 30 EFEBMO N#Cc1cccc(C(=O)NC[C@H]2CC[N@@H+](CCc3ccccc3)C2)c1 ZINC000253417120 474743048 /nfs/dbraw/zinc/74/30/48/474743048.db2.gz RTVAKZNSTOLUPY-LJQANCHMSA-N 1 1 333.435 2.853 40 30 EFEBMO N#C[C@H]1CSCCN1C(=O)[C@@H]1CCC[N@H+](Cc2cccc(F)c2)C1 ZINC000253418192 474744810 /nfs/dbraw/zinc/74/48/10/474744810.db2.gz VGBNEXLBAPXPEQ-WBVHZDCISA-N 1 1 347.459 2.505 40 30 EFEBMO Cn1nnc2cc(C(=O)NCC[N@@H+]3CC=C(C(C)(C)C)CC3)ccc21 ZINC000330039149 475189397 /nfs/dbraw/zinc/18/93/97/475189397.db2.gz AVRZWLCYJNCQKK-UHFFFAOYSA-N 1 1 341.459 2.951 40 30 EFEBMO COc1cc2c(c(OC)c1OC)CC[N@H+]([C@H]1CC[C@@H](C#N)C1)CC2 ZINC000590162725 479612819 /nfs/dbraw/zinc/61/28/19/479612819.db2.gz NAKLOLHJFOJVJN-HIFRSBDPSA-N 1 1 330.428 2.805 40 30 EFEBMO CCn1nncc1C(=O)NC[C@@H]1CCC[N@@H+](C)[C@H]1c1cccs1 ZINC000328832820 535921226 /nfs/dbraw/zinc/92/12/26/535921226.db2.gz KWOLJEDHOYYRNU-SWLSCSKDSA-N 1 1 333.461 2.747 40 30 EFEBMO C#CCOc1ccc(CN2C[C@H]3CCC[N@H+]3C[C@H]2C)cc1OCC ZINC000072324758 216150993 /nfs/dbraw/zinc/15/09/93/216150993.db2.gz WJPAOBOBAWJFKI-SJLPKXTDSA-N 1 1 328.456 2.766 40 30 EFEBMO C=CCN1CC[NH2+][C@H](Cc2cccc(-c3ccc(OC)cc3)c2)C1=O ZINC000072352843 216162914 /nfs/dbraw/zinc/16/29/14/216162914.db2.gz FHGSPWVHWOQDJX-HXUWFJFHSA-N 1 1 336.435 2.891 40 30 EFEBMO COc1ccc(C(=O)N2CCC[N@H+](Cc3ccc(C#N)cc3)CC2)cc1 ZINC000023450926 212378184 /nfs/dbraw/zinc/37/81/84/212378184.db2.gz DPZFQHPTDHIKSN-UHFFFAOYSA-N 1 1 349.434 2.915 40 30 EFEBMO COc1ccc(C(=O)N2CCC[N@@H+](Cc3ccc(C#N)cc3)CC2)cc1 ZINC000023450926 212378185 /nfs/dbraw/zinc/37/81/85/212378185.db2.gz DPZFQHPTDHIKSN-UHFFFAOYSA-N 1 1 349.434 2.915 40 30 EFEBMO C=CC[NH+]1CCN([C@H](CC(C)C)c2nnnn2C2CCCC2)CC1 ZINC000019446797 212028464 /nfs/dbraw/zinc/02/84/64/212028464.db2.gz BSRWEYGUHUFPCB-QGZVFWFLSA-N 1 1 332.496 2.679 40 30 EFEBMO C[NH+]1CCN(C(=O)c2cccc(COc3ccc(C#N)cc3)c2)CC1 ZINC000079361345 217216072 /nfs/dbraw/zinc/21/60/72/217216072.db2.gz GXNRRDNRVKYKHU-UHFFFAOYSA-N 1 1 335.407 2.525 40 30 EFEBMO N#CC1(C(=O)N2CCN(c3cc[nH+]cc3Cl)CC2)CCCCC1 ZINC000095437772 218381490 /nfs/dbraw/zinc/38/14/90/218381490.db2.gz QPMDBSGBDYLUEA-UHFFFAOYSA-N 1 1 332.835 2.858 40 30 EFEBMO C[NH+]1CCN(c2cc(-c3cc4ccccc4o3)oc(=O)c2C#N)CC1 ZINC000001617032 273899060 /nfs/dbraw/zinc/89/90/60/273899060.db2.gz CCIHOGDJTSIUNT-UHFFFAOYSA-N 1 1 335.363 2.676 40 30 EFEBMO Cc1cccc(N2CC[C@@]3(C[C@@H](Nc4cccc(C#N)n4)CO3)C2)[nH+]1 ZINC000107785923 281229126 /nfs/dbraw/zinc/22/91/26/281229126.db2.gz JOTUSTRPUHYGJF-VQIMIIECSA-N 1 1 335.411 2.507 40 30 EFEBMO N#Cc1cccc(N[C@H]2CO[C@]3(CC[N@@H+](Cc4cccs4)C3)C2)n1 ZINC000096047652 473269840 /nfs/dbraw/zinc/26/98/40/473269840.db2.gz GZTTUWWIPOZCAS-CRAIPNDOSA-N 1 1 340.452 2.860 40 30 EFEBMO N#Cc1cccc(N[C@H]2CO[C@]3(C2)CCC[N@@H+](Cc2ccncc2)C3)n1 ZINC000096048322 473272095 /nfs/dbraw/zinc/27/20/95/473272095.db2.gz ZNLYYYAVMFWZJG-QUCCMNQESA-N 1 1 349.438 2.584 40 30 EFEBMO N#Cc1ccc(N2C[C@@]3(CC[N@@H+](Cc4ccncc4)C3)CC2=O)cc1 ZINC000096238841 473360816 /nfs/dbraw/zinc/36/08/16/473360816.db2.gz LQDOHPDOPCKZQT-FQEVSTJZSA-N 1 1 332.407 2.582 40 30 EFEBMO N#Cc1ccccc1C[NH+]1CCC(OC(=O)c2cscn2)CC1 ZINC000096409077 473388020 /nfs/dbraw/zinc/38/80/20/473388020.db2.gz YNVBLSFQJMKCLQ-UHFFFAOYSA-N 1 1 327.409 2.836 40 30 EFEBMO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN4CC[NH+](C)CC4)[C@H]3C[C@@H]12 ZINC000019703407 471983151 /nfs/dbraw/zinc/98/31/51/471983151.db2.gz LLAWFIRDWMEMEQ-ZMIKWESLSA-N 1 1 332.488 2.548 40 30 biogenic EFEBMO N#Cc1cc([N+](=O)[O-])ccc1N1CC[NH+](Cc2cccs2)CC1 ZINC000025372545 472093340 /nfs/dbraw/zinc/09/33/40/472093340.db2.gz OTZXFCYSNAKUDR-UHFFFAOYSA-N 1 1 328.397 2.850 40 30 EFEBMO C#CC[NH+]1CCC(C(=O)N2CCC[C@@H]2CC(=O)c2ccccc2)CC1 ZINC000085490893 472254285 /nfs/dbraw/zinc/25/42/85/472254285.db2.gz WQDRCTWJNKPECG-LJQANCHMSA-N 1 1 338.451 2.596 40 30 EFEBMO CC(C)[C@](C)(C#N)NC(=O)C[N@H+]1CCC[C@@H]1C[C@H](O)c1ccccc1 ZINC000076108326 472274695 /nfs/dbraw/zinc/27/46/95/472274695.db2.gz ONXQAFOXRPXIEX-HBFSDRIKSA-N 1 1 343.471 2.629 40 30 EFEBMO CCn1c2ccccc2nc1[C@H](C)[NH2+]CC(=O)NC1(C#N)CCCC1 ZINC000119289618 472544074 /nfs/dbraw/zinc/54/40/74/472544074.db2.gz XLCFPTXOCAIGLC-AWEZNQCLSA-N 1 1 339.443 2.659 40 30 EFEBMO C=CCOC[C@@H]1CC[C@H]2[C@H](CC[N@H+]2Cc2ccc3c(c2)OCO3)O1 ZINC000107204911 472933262 /nfs/dbraw/zinc/93/32/62/472933262.db2.gz CWPIIGISBJXSNG-ULQDDVLXSA-N 1 1 331.412 2.740 40 30 EFEBMO C=CCOC[C@H]1C[C@@H]2[C@H](C1)OCC[N@@H+]2Cc1ccc2c(c1)OCO2 ZINC000107804330 472982446 /nfs/dbraw/zinc/98/24/46/472982446.db2.gz WZSSLRDHKPLYIB-JZXOWHBKSA-N 1 1 331.412 2.597 40 30 EFEBMO C=CCOC[C@H]1C[C@@H]2[C@H](C1)OCC[N@H+]2Cc1ccc2c(c1)OCO2 ZINC000107804330 472982452 /nfs/dbraw/zinc/98/24/52/472982452.db2.gz WZSSLRDHKPLYIB-JZXOWHBKSA-N 1 1 331.412 2.597 40 30 EFEBMO N#Cc1cc(N2CC[NH+](Cc3ccccn3)CC2)c2ccccc2n1 ZINC000096453281 473428348 /nfs/dbraw/zinc/42/83/48/473428348.db2.gz HAPMXHFRVOLMTL-UHFFFAOYSA-N 1 1 329.407 2.824 40 30 EFEBMO CC[NH+]1CCN(C[C@H](C)CNc2ccc3cc(C#N)ccc3n2)CC1 ZINC000195575065 474100503 /nfs/dbraw/zinc/10/05/03/474100503.db2.gz APWIBCMBXOVBTF-MRXNPFEDSA-N 1 1 337.471 2.792 40 30 EFEBMO C=CCc1cc(C[N@H+]2C[C@@H](CC)O[C@@]3(CCOC3)C2)cc(OC)c1O ZINC000240423787 474549395 /nfs/dbraw/zinc/54/93/95/474549395.db2.gz FQVBHLDZHJNYMA-XLIONFOSSA-N 1 1 347.455 2.899 40 30 EFEBMO C=CCc1cc(C[N@@H+]2C[C@@H](CC)O[C@@]3(CCOC3)C2)cc(OC)c1O ZINC000240423787 474549401 /nfs/dbraw/zinc/54/94/01/474549401.db2.gz FQVBHLDZHJNYMA-XLIONFOSSA-N 1 1 347.455 2.899 40 30 EFEBMO C[N@H+](CC(=O)OC(C)(C)C)[C@@H]1CCCN(c2cccc(C#N)n2)CC1 ZINC000277403413 474584244 /nfs/dbraw/zinc/58/42/44/474584244.db2.gz KYEXFNCOPYGYCN-MRXNPFEDSA-N 1 1 344.459 2.586 40 30 EFEBMO C[N@@H+](CC(=O)OC(C)(C)C)[C@@H]1CCCN(c2cccc(C#N)n2)CC1 ZINC000277403413 474584249 /nfs/dbraw/zinc/58/42/49/474584249.db2.gz KYEXFNCOPYGYCN-MRXNPFEDSA-N 1 1 344.459 2.586 40 30 EFEBMO N#C[C@H]1CSCCN1C(=O)[C@H]1CCC[N@H+](Cc2cccc(F)c2)C1 ZINC000253418189 474744262 /nfs/dbraw/zinc/74/42/62/474744262.db2.gz VGBNEXLBAPXPEQ-RDJZCZTQSA-N 1 1 347.459 2.505 40 30 EFEBMO C=C(C)[C@@H]1OCC[C@@H]1CNC(=O)N1CCC[N@H+](C2CCCC2)CC1 ZINC000253426016 474750088 /nfs/dbraw/zinc/75/00/88/474750088.db2.gz FKLZDXWZWDHBTG-AEFFLSMTSA-N 1 1 335.492 2.628 40 30 EFEBMO N#Cc1ccc([C@H]([NH2+][C@@H](C[C@H]2CCOC2)c2ccccc2)C(N)=O)cc1 ZINC000390835238 476806086 /nfs/dbraw/zinc/80/60/86/476806086.db2.gz HJUWSOVARRICAS-UXPWSPDFSA-N 1 1 349.434 2.842 40 30 EFEBMO CC(C)(C)c1cc(CC2([NH2+]Cc3ccc(C#N)cc3)COC2)no1 ZINC000067897831 215245806 /nfs/dbraw/zinc/24/58/06/215245806.db2.gz STIGLNJLFNAZME-UHFFFAOYSA-N 1 1 325.412 2.945 40 30 biogenic,in-vitro EFEBMO C=CC[C@]1(C(=O)OC)C(=O)C[C@@H]2CC[C@H]1[N@@H+]2Cc1cccc(OC)c1 ZINC000072340216 216158530 /nfs/dbraw/zinc/15/85/30/216158530.db2.gz CGIDQQOEELFCCF-XAUMDUMWSA-N 1 1 343.423 2.737 40 30 EFEBMO C=CCN1CC[NH2+][C@@H](Cc2ccc(-c3cccc(OC)c3)cc2)C1=O ZINC000072352850 216161603 /nfs/dbraw/zinc/16/16/03/216161603.db2.gz OPATZDLPQRVXHB-FQEVSTJZSA-N 1 1 336.435 2.891 40 30 EFEBMO C=CC[NH+]1CCC(NS(=O)(=O)c2cc(C)c(Cl)s2)CC1 ZINC000195578783 241028108 /nfs/dbraw/zinc/02/81/08/241028108.db2.gz GYGJJAXGHVVGSE-UHFFFAOYSA-N 1 1 334.894 2.639 40 30 EFEBMO C=CCn1cc(CN2C[C@@H]3CCC[N@@H+]3C[C@H]2CCSC)c(C)n1 ZINC000019552337 212041599 /nfs/dbraw/zinc/04/15/99/212041599.db2.gz OSUHMXPDIOQWOQ-ZWKOTPCHSA-N 1 1 334.533 2.779 40 30 EFEBMO C=CC[NH+]1CCN([C@@H](CCC)c2nnnn2C2CCCCC2)CC1 ZINC000019501877 212033656 /nfs/dbraw/zinc/03/36/56/212033656.db2.gz BUMKFGUANHPKIA-KRWDZBQOSA-N 1 1 332.496 2.823 40 30 EFEBMO C=CC[N@@H+]1CCC[C@@]12CCCN(S(=O)(=O)c1cccs1)C2 ZINC000096214803 218686722 /nfs/dbraw/zinc/68/67/22/218686722.db2.gz HXRVREXFXXWCGE-HNNXBMFYSA-N 1 1 326.487 2.553 40 30 EFEBMO C=CC[N@H+]1CCC[C@@]12CCCN(S(=O)(=O)c1cccs1)C2 ZINC000096214803 218686724 /nfs/dbraw/zinc/68/67/24/218686724.db2.gz HXRVREXFXXWCGE-HNNXBMFYSA-N 1 1 326.487 2.553 40 30 EFEBMO N#Cc1cccc(N[C@@H]2CO[C@@]3(C2)CCC[N@@H+](Cc2cccnc2)C3)n1 ZINC000096048317 473270618 /nfs/dbraw/zinc/27/06/18/473270618.db2.gz WXLMDHRJKZPTAJ-AZUAARDMSA-N 1 1 349.438 2.584 40 30 EFEBMO N#Cc1cccc(N[C@@H]2CO[C@@]3(C2)CCC[N@@H+](Cc2ccccn2)C3)n1 ZINC000096048315 473272417 /nfs/dbraw/zinc/27/24/17/473272417.db2.gz LQDCYOSCNOXXFJ-AZUAARDMSA-N 1 1 349.438 2.584 40 30 EFEBMO C=CCOC[C@]12CCCO[C@@H]1CC[N@H+](Cc1cccnc1OC)C2 ZINC000096065026 473287765 /nfs/dbraw/zinc/28/77/65/473287765.db2.gz PBGGRZCRGTXFQM-IEBWSBKVSA-N 1 1 332.444 2.664 40 30 EFEBMO Cc1cccc(N2CC[C@@]3(C[C@H](Nc4cccc(C#N)n4)CO3)C2)[nH+]1 ZINC000096072689 473290008 /nfs/dbraw/zinc/29/00/08/473290008.db2.gz JOTUSTRPUHYGJF-QFBILLFUSA-N 1 1 335.411 2.507 40 30 EFEBMO N#Cc1ccc(OC[C@]23COC[C@H]2C[N@@H+](Cc2ccsc2)C3)nc1 ZINC000096109093 473301855 /nfs/dbraw/zinc/30/18/55/473301855.db2.gz WCUYVQYWAMBWAZ-AEFFLSMTSA-N 1 1 341.436 2.542 40 30 EFEBMO C=CC[N@@H+]1CCC[C@]12CCCN(S(=O)(=O)Cc1ccc(C)cc1)C2 ZINC000096214821 473347085 /nfs/dbraw/zinc/34/70/85/473347085.db2.gz YQDLQKHGLPBDGG-LJQANCHMSA-N 1 1 348.512 2.941 40 30 EFEBMO N#Cc1cccc(C[N@H+]2CC[C@@]3(C2)CCCN(c2ncccn2)C3)c1 ZINC000096216851 473349561 /nfs/dbraw/zinc/34/95/61/473349561.db2.gz JYZFIAWWZZJQFG-HXUWFJFHSA-N 1 1 333.439 2.841 40 30 EFEBMO N#Cc1cccc(N[C@H]2CO[C@@]3(C2)CCC[N@@H+](Cc2ccco2)C3)n1 ZINC000096223048 473356354 /nfs/dbraw/zinc/35/63/54/473356354.db2.gz ZBVLANSVYBABPF-VQIMIIECSA-N 1 1 338.411 2.782 40 30 EFEBMO C[C@@H]1C[N@H+](Cc2cccc(CNC(=O)c3cccc(C#N)c3)c2)CCO1 ZINC000067809941 472092809 /nfs/dbraw/zinc/09/28/09/472092809.db2.gz HTLQULOMIMTXCS-MRXNPFEDSA-N 1 1 349.434 2.709 40 30 EFEBMO C[C@@H]1C[N@@H+](Cc2cccc(CNC(=O)c3cccc(C#N)c3)c2)CCO1 ZINC000067809941 472092814 /nfs/dbraw/zinc/09/28/14/472092814.db2.gz HTLQULOMIMTXCS-MRXNPFEDSA-N 1 1 349.434 2.709 40 30 EFEBMO CN1CC[N@@H+]([C@@H]2CCN(c3ccc(C#N)cc3)C2=O)Cc2ccccc21 ZINC000069088788 472290196 /nfs/dbraw/zinc/29/01/96/472290196.db2.gz UDSQEIYFHIOXRQ-HXUWFJFHSA-N 1 1 346.434 2.616 40 30 EFEBMO CN1CC[N@H+]([C@@H]2CCN(c3ccc(C#N)cc3)C2=O)Cc2ccccc21 ZINC000069088788 472290201 /nfs/dbraw/zinc/29/02/01/472290201.db2.gz UDSQEIYFHIOXRQ-HXUWFJFHSA-N 1 1 346.434 2.616 40 30 EFEBMO N#Cc1ccc(C[NH2+][C@@H](CN2CCOCC2)c2ccccc2)c(F)c1 ZINC000120158770 472639868 /nfs/dbraw/zinc/63/98/68/472639868.db2.gz MNLYIVCBTSGFIS-FQEVSTJZSA-N 1 1 339.414 2.860 40 30 EFEBMO CC[N@@H+](C)C[C@@H]1CCN(Cc2c(C#N)c(C)nn2-c2ccccc2)C1 ZINC000091071904 472693776 /nfs/dbraw/zinc/69/37/76/472693776.db2.gz ZBWKJBXVNYEXSZ-KRWDZBQOSA-N 1 1 337.471 2.826 40 30 EFEBMO C=CCC[C@H](O)C[N@H+]1CCCN(C(=O)c2ccc(Cl)cc2)CC1 ZINC000096473569 473436923 /nfs/dbraw/zinc/43/69/23/473436923.db2.gz HSODLYXYIMKRLU-KRWDZBQOSA-N 1 1 336.863 2.815 40 30 EFEBMO C=C(C)CNC(=O)N[C@@H](C)c1ccc(N2CC[NH+](C)CC2)c(F)c1 ZINC000195571265 474098349 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C[C@H]1C[N@@H+](Cc2cccc(CNC(=O)c3cccc(C#N)c3)c2)CCO1 ZINC000062291439 472733799 /nfs/dbraw/zinc/73/37/99/472733799.db2.gz HTLQULOMIMTXCS-INIZCTEOSA-N 1 1 349.434 2.709 40 30 EFEBMO Cc1ccc(C[N@H+]2CC[C@]3(C[C@@H](Nc4cccc(C#N)n4)CO3)C2)o1 ZINC000107728694 472978909 /nfs/dbraw/zinc/97/89/09/472978909.db2.gz LCBLSLAWGHGKLK-APWZRJJASA-N 1 1 338.411 2.700 40 30 EFEBMO C[C@@H]1CC[N@H+](Cc2nnc(-c3ccc(C#N)cc3)o2)C[C@H]1n1ccnc1 ZINC000110700327 473172895 /nfs/dbraw/zinc/17/28/95/473172895.db2.gz XJQOULNWLMJKNW-RHSMWYFYSA-N 1 1 348.410 2.888 40 30 EFEBMO C[C@@H]1CC[N@@H+](Cc2nnc(-c3ccc(C#N)cc3)o2)C[C@H]1n1ccnc1 ZINC000110700327 473172901 /nfs/dbraw/zinc/17/29/01/473172901.db2.gz XJQOULNWLMJKNW-RHSMWYFYSA-N 1 1 348.410 2.888 40 30 EFEBMO Cc1[nH+]ccn1CCCCNC(=O)N[C@H](C)c1ccc(C#N)cc1 ZINC000096434277 473412688 /nfs/dbraw/zinc/41/26/88/473412688.db2.gz NDNOPIQLAAOTMI-CQSZACIVSA-N 1 1 325.416 2.904 40 30 EFEBMO C[C@@H](c1cccc(C#N)c1)[NH+]1CCN(C[C@@H](O)CC(F)(F)F)CC1 ZINC000225548569 474223989 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EFEBMO COc1cc2c(c(OC)c1OC)CC[N@H+]([C@H]1CC[C@H](C#N)C1)CC2 ZINC000590162727 479612711 /nfs/dbraw/zinc/61/27/11/479612711.db2.gz NAKLOLHJFOJVJN-ZFWWWQNUSA-N 1 1 330.428 2.805 40 30 EFEBMO