smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name N#Cc1cc2c(nc3ccccn3c2=O)n(CCCn2cc[nH+]c2)c1=N ZINC000100479611 219100702 /nfs/dbraw/zinc/10/07/02/219100702.db2.gz ODOSBTUTFNYYLR-UHFFFAOYSA-N 1 2 345.366 1.287 50 30 EDEALO CCOC(=O)c1c2cc(O)ccc2oc1C[NH+]1CCN(CC#N)CC1 ZINC000019857084 202023758 /nfs/dbraw/zinc/02/37/58/202023758.db2.gz ZGKADGJWNAGFLM-UHFFFAOYSA-N 1 2 343.383 1.956 50 30 EDEALO Cn1cc([C@@H]2C[C@@H]2C(=O)N2CC[NH+](Cc3ccc(C#N)cc3)CC2)cn1 ZINC000071830417 203123022 /nfs/dbraw/zinc/12/30/22/203123022.db2.gz MJTJVJJZGVNWCQ-OALUTQOASA-N 1 2 349.438 1.740 50 30 EDEALO Cc1nc([C@H]2CCC[N@@H+]2C[C@H](O)COc2ccc(C#N)cc2)no1 ZINC000095393680 218324756 /nfs/dbraw/zinc/32/47/56/218324756.db2.gz DYVWMDZVNJROQQ-GOEBONIOSA-N 1 2 328.372 1.827 50 30 EDEALO Cc1nc([C@H]2CCC[N@H+]2C[C@H](O)COc2ccc(C#N)cc2)no1 ZINC000095393680 218324758 /nfs/dbraw/zinc/32/47/58/218324758.db2.gz DYVWMDZVNJROQQ-GOEBONIOSA-N 1 2 328.372 1.827 50 30 EDEALO C[C@H](C(=O)N1CCC(C#N)(c2ccccc2)CC1)[NH+]1CCN(C)CC1 ZINC000426398964 447434820 /nfs/dbraw/zinc/43/48/20/447434820.db2.gz CELHMJMQNZWPKH-QGZVFWFLSA-N 1 2 340.471 1.706 50 30 EDEALO COCCCNc1nc(N2CCCC2)c2c(c1C#N)CC[N@@H+](C)C2 ZINC000013814556 441166731 /nfs/dbraw/zinc/16/67/31/441166731.db2.gz HZXVEVYHVBZAHI-UHFFFAOYSA-N 1 2 329.448 1.990 50 30 EDEALO COCCCNc1nc(N2CCCC2)c2c(c1C#N)CC[N@H+](C)C2 ZINC000013814556 441166735 /nfs/dbraw/zinc/16/67/35/441166735.db2.gz HZXVEVYHVBZAHI-UHFFFAOYSA-N 1 2 329.448 1.990 50 30 EDEALO COc1ccccc1N1CC[NH+](CC(=O)NC2(C#N)CCCC2)CC1 ZINC000058160790 441154888 /nfs/dbraw/zinc/15/48/88/441154888.db2.gz JKFWNPCPXJPBGN-UHFFFAOYSA-N 1 2 342.443 1.770 50 30 EDEALO CCOC1CC[NH+](Cc2nc3ccccc3c(=O)n2CC#N)CC1 ZINC000071821792 441160030 /nfs/dbraw/zinc/16/00/30/441160030.db2.gz CCAWKKQLJUOUPO-UHFFFAOYSA-N 1 2 326.400 1.921 50 30 EDEALO N#Cc1cccc(C(=O)N2CC[NH+](C[C@H](O)c3ccco3)CC2)c1 ZINC000085436709 441440520 /nfs/dbraw/zinc/44/05/20/441440520.db2.gz AAZVBFAIPUIYIV-INIZCTEOSA-N 1 2 325.368 1.643 50 30 EDEALO C[N@@H+]1CCO[C@H](C(=O)Nc2n[nH]c(-c3ccc4c(c3)CCC4)n2)C1 ZINC000085524232 441445191 /nfs/dbraw/zinc/44/51/91/441445191.db2.gz IPMIIMGMZRHYHU-AWEZNQCLSA-N 1 2 327.388 1.879 50 30 EDEALO C[N@H+]1CCO[C@H](C(=O)Nc2n[nH]c(-c3ccc4c(c3)CCC4)n2)C1 ZINC000085524232 441445196 /nfs/dbraw/zinc/44/51/96/441445196.db2.gz IPMIIMGMZRHYHU-AWEZNQCLSA-N 1 2 327.388 1.879 50 30 EDEALO O=C(CCS(=O)(=O)c1ccccc1)NCC#CC[NH+]1CCCCC1 ZINC000075164783 441506072 /nfs/dbraw/zinc/50/60/72/441506072.db2.gz RHQNVXUFQULXJV-UHFFFAOYSA-N 1 2 348.468 1.456 50 30 EDEALO C#CC[NH+]1CCN(C(=O)c2ccc(CN(C)C(=O)C(C)C)cc2)CC1 ZINC000096423726 442123816 /nfs/dbraw/zinc/12/38/16/442123816.db2.gz SVYOBHAQTKKBCU-UHFFFAOYSA-N 1 2 341.455 1.692 50 30 EDEALO C[C@H](C[S@@](C)=O)[N@H+](C)[C@@H]1CCCN(c2ccc(C#N)cc2)C1=O ZINC000192776586 442685285 /nfs/dbraw/zinc/68/52/85/442685285.db2.gz LIXAOUYXVNXJJA-DBOTXTLRSA-N 1 2 333.457 1.752 50 30 EDEALO C[C@H](C[S@@](C)=O)[N@@H+](C)[C@@H]1CCCN(c2ccc(C#N)cc2)C1=O ZINC000192776586 442685289 /nfs/dbraw/zinc/68/52/89/442685289.db2.gz LIXAOUYXVNXJJA-DBOTXTLRSA-N 1 2 333.457 1.752 50 30 EDEALO COc1ccc2[nH]cc(CCNC(=[NH2+])Nc3nc(C)cc(=O)[nH]3)c2c1 ZINC000013570523 525490946 /nfs/dbraw/zinc/49/09/46/525490946.db2.gz SKYHHQDTDLNUDR-UHFFFAOYSA-N 1 2 340.387 1.347 50 30 EDEALO C[C@H]([NH2+]Cc1nnc2n1CCCC2)C(=O)NC1(C#N)CCCCC1 ZINC000072299709 202362154 /nfs/dbraw/zinc/36/21/54/202362154.db2.gz YQWLRYFQHRQPDF-ZDUSSCGKSA-N 1 2 330.436 1.435 50 30 EDEALO C=CCN1CC[C@@H](N(CC[NH+]2CCOCC2)c2ccccc2)C1=O ZINC000225627470 258005426 /nfs/dbraw/zinc/00/54/26/258005426.db2.gz PPJQEADWWSRHLT-GOSISDBHSA-N 1 2 329.444 1.612 50 30 EDEALO C[C@@H](C(N)=O)[NH+]1CCN(c2cc(C#N)ccc2C(F)(F)F)CC1 ZINC000097096822 286788696 /nfs/dbraw/zinc/78/86/96/286788696.db2.gz DUNIOLUKDJIMLT-JTQLQIEISA-N 1 2 326.322 1.573 50 30 EDEALO N#CC1C(=O)NC(N2CCN(c3ccccc3)CC2)=[NH+]C12CCCC2 ZINC000009060984 441102705 /nfs/dbraw/zinc/10/27/05/441102705.db2.gz IWDPTJJZUKHSIS-MRXNPFEDSA-N 1 2 337.427 1.747 50 30 EDEALO CC(C)NC(=O)C[N@@H+]1CCCN(c2c(F)cc(C#N)cc2F)CC1 ZINC000058342669 441182668 /nfs/dbraw/zinc/18/26/68/441182668.db2.gz FLXSEKHNKULSTH-UHFFFAOYSA-N 1 2 336.386 1.873 50 30 EDEALO CC(C)NC(=O)C[N@H+]1CCCN(c2c(F)cc(C#N)cc2F)CC1 ZINC000058342669 441182669 /nfs/dbraw/zinc/18/26/69/441182669.db2.gz FLXSEKHNKULSTH-UHFFFAOYSA-N 1 2 336.386 1.873 50 30 EDEALO C#CC[NH+]1CCN(C(=O)Cc2ccc(S(=O)(=O)C(C)C)cc2)CC1 ZINC000096500484 442144432 /nfs/dbraw/zinc/14/44/32/442144432.db2.gz AZDLICZGRIEGDY-UHFFFAOYSA-N 1 2 348.468 1.189 50 30 EDEALO CCNC(=O)C[NH+]1CCN(c2ccc(C(F)(F)F)c(C#N)c2)CC1 ZINC000097144431 442175834 /nfs/dbraw/zinc/17/58/34/442175834.db2.gz HWCUEKLVUOSNQX-UHFFFAOYSA-N 1 2 340.349 1.835 50 30 EDEALO N#CCCn1ncc2c1nc[nH+]c2NCc1ccc(-n2cccn2)nc1 ZINC000097199727 442183261 /nfs/dbraw/zinc/18/32/61/442183261.db2.gz MWGNUYBTLMSYPS-UHFFFAOYSA-N 1 2 345.370 1.933 50 30 EDEALO Cc1nc([C@@H]2CCC[N@@H+]2C[C@@H](O)COc2ccc(C#N)cc2)no1 ZINC000222187316 443075047 /nfs/dbraw/zinc/07/50/47/443075047.db2.gz DYVWMDZVNJROQQ-ZBFHGGJFSA-N 1 2 328.372 1.827 50 30 EDEALO Cc1nc([C@@H]2CCC[N@H+]2C[C@@H](O)COc2ccc(C#N)cc2)no1 ZINC000222187316 443075051 /nfs/dbraw/zinc/07/50/51/443075051.db2.gz DYVWMDZVNJROQQ-ZBFHGGJFSA-N 1 2 328.372 1.827 50 30 EDEALO Cn1cc(C[N@@H+]2CCCN(C(=O)C3(C#N)CCCCC3)CC2)cn1 ZINC000069443055 203001100 /nfs/dbraw/zinc/00/11/00/203001100.db2.gz XEBVPPAJNURXOL-UHFFFAOYSA-N 1 2 329.448 1.928 50 30 EDEALO Cn1cc(C[N@H+]2CCCN(C(=O)C3(C#N)CCCCC3)CC2)cn1 ZINC000069443055 203001103 /nfs/dbraw/zinc/00/11/03/203001103.db2.gz XEBVPPAJNURXOL-UHFFFAOYSA-N 1 2 329.448 1.928 50 30 EDEALO N#Cc1cc(C[NH+]2CCN(c3ncccc3C(N)=O)CC2)ccc1F ZINC000119308280 221291376 /nfs/dbraw/zinc/29/13/76/221291376.db2.gz RWXSYPSMWJQJJV-UHFFFAOYSA-N 1 2 339.374 1.513 50 30 EDEALO C[C@H]1CCCCN1C(=O)C[NH+]1CCN(c2ccc(C#N)cn2)CC1 ZINC000012887219 441147387 /nfs/dbraw/zinc/14/73/87/441147387.db2.gz SXNBVCZIVGLTFA-HNNXBMFYSA-N 1 2 327.432 1.476 50 30 EDEALO C=CCNC(=O)[C@@H](C)[NH+]1CCN(C(=O)Cc2ccc(OC)cc2)CC1 ZINC000058305734 441175999 /nfs/dbraw/zinc/17/59/99/441175999.db2.gz XPMVSGYPUGHOEH-OAHLLOKOSA-N 1 2 345.443 1.073 50 30 EDEALO COc1ccc(NC(=O)[C@H](C)O[NH+]=C(N)[C@@H](C)OC)cc1Cl ZINC000075092374 441492764 /nfs/dbraw/zinc/49/27/64/441492764.db2.gz XFMLDQHXEQPYRT-BDAKNGLRSA-N 1 2 329.784 1.999 50 30 EDEALO N#Cc1ccc(C(=O)N2CCC[C@H](c3[nH+]ccn3CC(N)=O)C2)cc1 ZINC000095527971 441950474 /nfs/dbraw/zinc/95/04/74/441950474.db2.gz PPHLKVGNZGKGJU-HNNXBMFYSA-N 1 2 337.383 1.260 50 30 EDEALO CC(C)N1CCC[C@H]([NH+]2CCN(c3ncccc3C#N)CC2)C1=O ZINC000095963384 441962678 /nfs/dbraw/zinc/96/26/78/441962678.db2.gz VKOCSVPXCTXKFX-INIZCTEOSA-N 1 2 327.432 1.475 50 30 EDEALO Cc1oc(NC(=O)C[N@@H+]2CCC[C@@H]2Cn2cncn2)c(C#N)c1C ZINC000069597760 441984627 /nfs/dbraw/zinc/98/46/27/441984627.db2.gz NNLPLKBPTMRXOV-CYBMUJFWSA-N 1 2 328.376 1.463 50 30 EDEALO Cc1oc(NC(=O)C[N@H+]2CCC[C@@H]2Cn2cncn2)c(C#N)c1C ZINC000069597760 441984631 /nfs/dbraw/zinc/98/46/31/441984631.db2.gz NNLPLKBPTMRXOV-CYBMUJFWSA-N 1 2 328.376 1.463 50 30 EDEALO N#CCCn1ncc2c1nc[nH+]c2N[C@@H]1CCCN(c2ncccn2)C1 ZINC000097199685 442183781 /nfs/dbraw/zinc/18/37/81/442183781.db2.gz CDLGDRWLUHYUAG-CYBMUJFWSA-N 1 2 349.402 1.611 50 30 EDEALO C=CCNc1nnc(S[C@@H](C)C(=O)N2CC[NH+](CC)CC2)s1 ZINC000022756463 518967959 /nfs/dbraw/zinc/96/79/59/518967959.db2.gz MZSVLRAKCFGZEP-NSHDSACASA-N 1 2 341.506 1.781 50 30 EDEALO [NH2+]=C(NOC(=O)c1ccc(=O)n(Cc2ccccc2)c1)c1ccncc1 ZINC000004060856 526810937 /nfs/dbraw/zinc/81/09/37/526810937.db2.gz MGJHJSXRJNOOII-UHFFFAOYSA-N 1 2 348.362 1.769 50 30 EDEALO CCOC(=O)N1CCN(C2=[NH+]C3(CCCCC3)C(C#N)C(=O)N2)CC1 ZINC000004282757 210161597 /nfs/dbraw/zinc/16/15/97/210161597.db2.gz YCSGPFXRXUIHRO-CYBMUJFWSA-N 1 2 347.419 1.089 50 30 EDEALO COc1ccc(NC(=O)NCC#CC[NH+]2CCOCC2)c(OC)c1 ZINC000075164905 202377191 /nfs/dbraw/zinc/37/71/91/202377191.db2.gz UBEYXNSABJRTOJ-UHFFFAOYSA-N 1 2 333.388 1.161 50 30 EDEALO Cn1cc([C@H]2C[C@H]2C(=O)N2CC[NH+](Cc3ccc(C#N)cc3)CC2)cn1 ZINC000071830420 203123263 /nfs/dbraw/zinc/12/32/63/203123263.db2.gz MJTJVJJZGVNWCQ-RTBURBONSA-N 1 2 349.438 1.740 50 30 EDEALO C=CCOc1ccc(C[N@@H+](C)Cc2nc3c(cnn3C)c(=O)[nH]2)cc1 ZINC000054417710 258014646 /nfs/dbraw/zinc/01/46/46/258014646.db2.gz XZIYOSFZFMVOIB-UHFFFAOYSA-N 1 2 339.399 1.853 50 30 EDEALO C=CCOc1ccc(C[N@H+](C)Cc2nc3c(cnn3C)c(=O)[nH]2)cc1 ZINC000054417710 258014648 /nfs/dbraw/zinc/01/46/48/258014648.db2.gz XZIYOSFZFMVOIB-UHFFFAOYSA-N 1 2 339.399 1.853 50 30 EDEALO C=C(C)CN(CC)C(=O)C[C@H]1C(=O)NCC[N@H+]1Cc1ccccc1 ZINC000012226813 441129653 /nfs/dbraw/zinc/12/96/53/441129653.db2.gz PBPYTNFELVIFOZ-KRWDZBQOSA-N 1 2 329.444 1.802 50 30 EDEALO C=C(C)CN(CC)C(=O)C[C@H]1C(=O)NCC[N@@H+]1Cc1ccccc1 ZINC000012226813 441129658 /nfs/dbraw/zinc/12/96/58/441129658.db2.gz PBPYTNFELVIFOZ-KRWDZBQOSA-N 1 2 329.444 1.802 50 30 EDEALO N#Cc1nc(-c2ccc([N+](=O)[O-])cc2)oc1N1CC[NH+](CCO)CC1 ZINC000016742097 441232006 /nfs/dbraw/zinc/23/20/06/441232006.db2.gz ZMQXLCIHVLZWCQ-UHFFFAOYSA-N 1 2 343.343 1.236 50 30 EDEALO Cc1cnn(C2C[NH+](C[C@@H](O)COc3ccc(CC#N)cc3)C2)c1 ZINC000072253997 441210116 /nfs/dbraw/zinc/21/01/16/441210116.db2.gz YAEYZBOFIBRFFZ-QGZVFWFLSA-N 1 2 326.400 1.554 50 30 EDEALO N#CCCn1ncc2c1nc[nH+]c2NCCNC(=O)c1ccco1 ZINC000065519887 441450162 /nfs/dbraw/zinc/45/01/62/441450162.db2.gz QOKVMWKMGULJMF-UHFFFAOYSA-N 1 2 325.332 1.175 50 30 EDEALO N#CCCn1ncc2c1nc[nH+]c2NCc1cccnc1-n1cccn1 ZINC000065519846 441450652 /nfs/dbraw/zinc/45/06/52/441450652.db2.gz XAQMWLOEFVXBSP-UHFFFAOYSA-N 1 2 345.370 1.933 50 30 EDEALO N#Cc1nc(N2CC[NH+](CC(=O)N3CCCCC3)CC2)ccc1Cl ZINC000065552406 441457171 /nfs/dbraw/zinc/45/71/71/441457171.db2.gz CIQYTRROOSEJTG-UHFFFAOYSA-N 1 2 347.850 1.741 50 30 EDEALO N#CCCNC(=O)C[N@H+]1CCCN(C(=O)c2cccc(F)c2)CC1 ZINC000032777311 441572045 /nfs/dbraw/zinc/57/20/45/441572045.db2.gz ZQHNQCJZKKANTB-UHFFFAOYSA-N 1 2 332.379 1.003 50 30 EDEALO N#CCCNC(=O)C[N@@H+]1CCCN(C(=O)c2cccc(F)c2)CC1 ZINC000032777311 441572048 /nfs/dbraw/zinc/57/20/48/441572048.db2.gz ZQHNQCJZKKANTB-UHFFFAOYSA-N 1 2 332.379 1.003 50 30 EDEALO C[C@H](C(N)=O)[NH+]1CCN(c2ccc(Br)cc2C#N)CC1 ZINC000096008504 441980245 /nfs/dbraw/zinc/98/02/45/441980245.db2.gz FEQCQSYTAUFEFO-SNVBAGLBSA-N 1 2 337.221 1.317 50 30 EDEALO C[C@H](C(=O)Nc1ccc(C#N)c(Cl)c1)[N@@H+]1C[C@H]2OCCN(C)[C@@H]2C1 ZINC000121130186 442181032 /nfs/dbraw/zinc/18/10/32/442181032.db2.gz FRPZLVGMSWHNJN-HFBAOOFYSA-N 1 2 348.834 1.553 50 30 EDEALO C[C@H](C(=O)Nc1ccc(C#N)c(Cl)c1)[N@H+]1C[C@H]2OCCN(C)[C@@H]2C1 ZINC000121130186 442181034 /nfs/dbraw/zinc/18/10/34/442181034.db2.gz FRPZLVGMSWHNJN-HFBAOOFYSA-N 1 2 348.834 1.553 50 30 EDEALO C[C@H](C(=O)Nc1ccc(C#N)c(Cl)c1)N1C[C@H]2OCC[N@H+](C)[C@@H]2C1 ZINC000121130186 442181035 /nfs/dbraw/zinc/18/10/35/442181035.db2.gz FRPZLVGMSWHNJN-HFBAOOFYSA-N 1 2 348.834 1.553 50 30 EDEALO C[C@H](C(=O)Nc1ccc(C#N)c(Cl)c1)N1C[C@H]2OCC[N@@H+](C)[C@@H]2C1 ZINC000121130186 442181037 /nfs/dbraw/zinc/18/10/37/442181037.db2.gz FRPZLVGMSWHNJN-HFBAOOFYSA-N 1 2 348.834 1.553 50 30 EDEALO CO[C@@H](C)[C@H](C)NC(=O)N1CC[NH+](Cc2ccc(C#N)cc2)CC1 ZINC000276029516 443649369 /nfs/dbraw/zinc/64/93/69/443649369.db2.gz DSFOWAULLPRMCB-GJZGRUSLSA-N 1 2 330.432 1.809 50 30 EDEALO COc1ccc(OCC(=O)ONC(=[NH2+])c2ccc([N+](=O)[O-])cc2)cc1 ZINC000004725370 524938074 /nfs/dbraw/zinc/93/80/74/524938074.db2.gz AEAWRPVCGLQCBG-UHFFFAOYSA-N 1 2 345.311 1.846 50 30 EDEALO Cc1cnn(C[C@H]2C[N@H+](CCOc3ccc(C#N)cc3)CCO2)c1 ZINC000069451642 202282349 /nfs/dbraw/zinc/28/23/49/202282349.db2.gz WQKDCWYKHQLTIZ-GOSISDBHSA-N 1 2 326.400 1.843 50 30 EDEALO Cc1cnn(C[C@H]2C[N@@H+](CCOc3ccc(C#N)cc3)CCO2)c1 ZINC000069451642 202282351 /nfs/dbraw/zinc/28/23/51/202282351.db2.gz WQKDCWYKHQLTIZ-GOSISDBHSA-N 1 2 326.400 1.843 50 30 EDEALO CCCCNc1nc(N2CCOCC2)c(C#N)c2c1C[N@H+](C)CC2 ZINC000013510690 441158710 /nfs/dbraw/zinc/15/87/10/441158710.db2.gz ABUNLXHDHBXWLE-UHFFFAOYSA-N 1 2 329.448 1.990 50 30 EDEALO CCCCNc1nc(N2CCOCC2)c(C#N)c2c1C[N@@H+](C)CC2 ZINC000013510690 441158716 /nfs/dbraw/zinc/15/87/16/441158716.db2.gz ABUNLXHDHBXWLE-UHFFFAOYSA-N 1 2 329.448 1.990 50 30 EDEALO N#Cc1cccnc1N1CC[NH+](CC(=O)N2CCCCCC2)CC1 ZINC000029848494 441475337 /nfs/dbraw/zinc/47/53/37/441475337.db2.gz UAJVOAWICYQSDQ-UHFFFAOYSA-N 1 2 327.432 1.478 50 30 EDEALO CC(C)CNC(=O)C[N@@H+]1CCCN(Cc2ccc(C#N)cc2)CC1 ZINC000039934593 441619366 /nfs/dbraw/zinc/61/93/66/441619366.db2.gz OPIAOGBVUKKZKG-UHFFFAOYSA-N 1 2 328.460 1.838 50 30 EDEALO CC(C)CNC(=O)C[N@H+]1CCCN(Cc2ccc(C#N)cc2)CC1 ZINC000039934593 441619371 /nfs/dbraw/zinc/61/93/71/441619371.db2.gz OPIAOGBVUKKZKG-UHFFFAOYSA-N 1 2 328.460 1.838 50 30 EDEALO C[C@H](Oc1cccc(C#N)c1)C(=O)N1C[C@H](C)[C@H]([NH+]2CCOCC2)C1 ZINC000257365900 443157408 /nfs/dbraw/zinc/15/74/08/443157408.db2.gz BDTIQTYARGYGIF-RLFYNMQTSA-N 1 2 343.427 1.505 50 30 EDEALO Cc1nnc([C@H]2C[N@H+](CCCOc3ccc(C#N)cc3)CCO2)[nH]1 ZINC000076048218 202385559 /nfs/dbraw/zinc/38/55/59/202385559.db2.gz XYQFGFDJDPJFAN-MRXNPFEDSA-N 1 2 327.388 1.827 50 30 EDEALO Cc1nnc([C@H]2C[N@@H+](CCCOc3ccc(C#N)cc3)CCO2)[nH]1 ZINC000076048218 202385562 /nfs/dbraw/zinc/38/55/62/202385562.db2.gz XYQFGFDJDPJFAN-MRXNPFEDSA-N 1 2 327.388 1.827 50 30 EDEALO C[C@H](C(=O)NC[C@@H]1CCCO1)[NH+]1CCC(C#N)(c2ccccn2)CC1 ZINC000373858260 250246196 /nfs/dbraw/zinc/24/61/96/250246196.db2.gz GJCMEVTUDIBFAQ-CVEARBPZSA-N 1 2 342.443 1.622 50 30 EDEALO C#CCNC(=O)[C@@H](C)[NH+]1CCN(C(=O)Cc2ccccc2Cl)CC1 ZINC000058279357 441169876 /nfs/dbraw/zinc/16/98/76/441169876.db2.gz DDSJPTMOWDTYAB-CQSZACIVSA-N 1 2 347.846 1.165 50 30 EDEALO N#Cc1cc(Cl)ccc1N1CC[NH+](CC(=O)N2CCOCC2)CC1 ZINC000058332188 441180638 /nfs/dbraw/zinc/18/06/38/441180638.db2.gz VJFOXDACKPEICK-UHFFFAOYSA-N 1 2 348.834 1.192 50 30 EDEALO N#Cc1c(NC(=O)C[N@H+]2CC[C@@H](C(N)=O)C2)sc2c1CCCC2 ZINC000052941897 441488878 /nfs/dbraw/zinc/48/88/78/441488878.db2.gz LWTZJPCDWCODGJ-SNVBAGLBSA-N 1 2 332.429 1.244 50 30 EDEALO N#Cc1c(NC(=O)C[N@@H+]2CC[C@@H](C(N)=O)C2)sc2c1CCCC2 ZINC000052941897 441488883 /nfs/dbraw/zinc/48/88/83/441488883.db2.gz LWTZJPCDWCODGJ-SNVBAGLBSA-N 1 2 332.429 1.244 50 30 EDEALO N#Cc1c(F)cccc1S(=O)(=O)N1CCC[C@H](c2[nH]cc[nH+]2)C1 ZINC000095972949 441966134 /nfs/dbraw/zinc/96/61/34/441966134.db2.gz PEDOTVQHCUXRRS-NSHDSACASA-N 1 2 334.376 1.989 50 30 EDEALO N#Cc1cc(Cl)ccc1S(=O)(=O)N1CC[NH+](CC2CC2)CC1 ZINC000096427758 442126838 /nfs/dbraw/zinc/12/68/38/442126838.db2.gz VSRUAUNKERKFPF-UHFFFAOYSA-N 1 2 339.848 1.928 50 30 EDEALO Cc1ccc(N2CC[C@@H]([NH2+][C@@H](C(N)=O)c3ccc(C#N)cc3)C2=O)cc1 ZINC000170644462 442240361 /nfs/dbraw/zinc/24/03/61/442240361.db2.gz NMBKFGAGUSAIDZ-QZTJIDSGSA-N 1 2 348.406 1.788 50 30 EDEALO C=CCn1cc(C[NH+]2CCN(c3ncccc3C(N)=O)CC2)c(C)n1 ZINC000055402061 214318432 /nfs/dbraw/zinc/31/84/32/214318432.db2.gz YJPMTZPHDTZYNC-UHFFFAOYSA-N 1 2 340.431 1.194 50 30 EDEALO Cc1cc(NC(=O)C[N@@H+]2CC[C@@H](CNc3ncccc3C#N)C2)on1 ZINC000065542077 201155321 /nfs/dbraw/zinc/15/53/21/201155321.db2.gz CFMBXRQCHARQBD-ZDUSSCGKSA-N 1 2 340.387 1.622 50 30 EDEALO Cc1cc(NC(=O)C[N@H+]2CC[C@@H](CNc3ncccc3C#N)C2)on1 ZINC000065542077 201155325 /nfs/dbraw/zinc/15/53/25/201155325.db2.gz CFMBXRQCHARQBD-ZDUSSCGKSA-N 1 2 340.387 1.622 50 30 EDEALO C[N@@H+]1CCO[C@@H](CN(CC2CC2)S(=O)(=O)c2ccc(C#N)cc2)C1 ZINC000276961332 201299314 /nfs/dbraw/zinc/29/93/14/201299314.db2.gz PXPWWIXQQHRNEA-MRXNPFEDSA-N 1 2 349.456 1.290 50 30 EDEALO C[N@H+]1CCO[C@@H](CN(CC2CC2)S(=O)(=O)c2ccc(C#N)cc2)C1 ZINC000276961332 201299319 /nfs/dbraw/zinc/29/93/19/201299319.db2.gz PXPWWIXQQHRNEA-MRXNPFEDSA-N 1 2 349.456 1.290 50 30 EDEALO C=CCNC(=O)NC(=O)C[N@@H+](CC)[C@@H]1CCN(c2ccccc2)C1=O ZINC000069666615 203271369 /nfs/dbraw/zinc/27/13/69/203271369.db2.gz JCYANKHOJWANSY-OAHLLOKOSA-N 1 2 344.415 1.126 50 30 EDEALO C=CCNC(=O)NC(=O)C[N@H+](CC)[C@@H]1CCN(c2ccccc2)C1=O ZINC000069666615 203271371 /nfs/dbraw/zinc/27/13/71/203271371.db2.gz JCYANKHOJWANSY-OAHLLOKOSA-N 1 2 344.415 1.126 50 30 EDEALO N#Cc1ccc(N2CC[C@H]([NH+]3CCN(c4ncccn4)CC3)C2=O)cc1 ZINC000028708753 294929540 /nfs/dbraw/zinc/92/95/40/294929540.db2.gz MVSDTESCESPCPU-KRWDZBQOSA-N 1 2 348.410 1.276 50 30 EDEALO C=CCNc1ncnc2sc(C(=O)N3CC[NH+](C)CC3)c(C)c21 ZINC000015069956 441195336 /nfs/dbraw/zinc/19/53/36/441195336.db2.gz NUJOOSWXZXSXQN-UHFFFAOYSA-N 1 2 331.445 1.985 50 30 EDEALO C=CCc1cc(C[NH+]2CCN(S(C)(=O)=O)CC2)c(O)c(OC)c1 ZINC000024529064 441313240 /nfs/dbraw/zinc/31/32/40/441313240.db2.gz WWJNPPVSDFDVAO-UHFFFAOYSA-N 1 2 340.445 1.207 50 30 EDEALO C=CCNC(=O)[C@@H](C)[NH2+]Cc1nnc2n1CCC[C@H]2C(F)(F)F ZINC000089478614 441555734 /nfs/dbraw/zinc/55/57/34/441555734.db2.gz BCMPPOQGFNBJTQ-NXEZZACHSA-N 1 2 331.342 1.498 50 30 EDEALO CN(C)S(=O)(=O)N1C[C@@H]2CC[C@H](C1)[N@H+](Cc1ccccc1C#N)C2 ZINC000091254990 441688823 /nfs/dbraw/zinc/68/88/23/441688823.db2.gz RKDPIKWCRHEGMN-RHSMWYFYSA-N 1 2 348.472 1.261 50 30 EDEALO CN(C)S(=O)(=O)N1C[C@@H]2CC[C@H](C1)[N@@H+](Cc1ccccc1C#N)C2 ZINC000091254990 441688826 /nfs/dbraw/zinc/68/88/26/441688826.db2.gz RKDPIKWCRHEGMN-RHSMWYFYSA-N 1 2 348.472 1.261 50 30 EDEALO C#CCOc1ccc(CCNC(=O)N[C@H](C)Cn2cc[nH+]c2)cc1 ZINC000069744704 442031209 /nfs/dbraw/zinc/03/12/09/442031209.db2.gz ZOJNPCYRFADMOZ-OAHLLOKOSA-N 1 2 326.400 1.826 50 30 EDEALO C[C@H](c1cccc(C#N)c1)[NH+]1CCN(Cc2nc(N(C)C)no2)CC1 ZINC000225628533 443115882 /nfs/dbraw/zinc/11/58/82/443115882.db2.gz FBFRYZZZORLXSS-CQSZACIVSA-N 1 2 340.431 1.886 50 30 EDEALO C#CC[NH+]1CCN(C(=O)[C@H]2CC(=O)N(c3ccc(F)c(F)c3)C2)CC1 ZINC000583652097 448459093 /nfs/dbraw/zinc/45/90/93/448459093.db2.gz ZMRJSWZNTLLMEA-ZDUSSCGKSA-N 1 2 347.365 1.095 50 30 EDEALO CCc1nnc([C@@H]2C[N@H+](CCOc3cccc(C#N)c3)CCO2)[nH]1 ZINC000083830131 486230510 /nfs/dbraw/zinc/23/05/10/486230510.db2.gz GXIDERMLRSMLRY-HNNXBMFYSA-N 1 2 327.388 1.691 50 30 EDEALO CCc1nnc([C@@H]2C[N@@H+](CCOc3cccc(C#N)c3)CCO2)[nH]1 ZINC000083830131 486230514 /nfs/dbraw/zinc/23/05/14/486230514.db2.gz GXIDERMLRSMLRY-HNNXBMFYSA-N 1 2 327.388 1.691 50 30 EDEALO C#CC[N@H+]1CCCC[C@H]1C(=O)Nc1ccc(-n2ncc(C#N)c2N)cc1 ZINC000058245477 518271403 /nfs/dbraw/zinc/27/14/03/518271403.db2.gz RSZHLBWMUYPJHE-KRWDZBQOSA-N 1 2 348.410 1.752 50 30 EDEALO C#CC[N@@H+]1CCCC[C@H]1C(=O)Nc1ccc(-n2ncc(C#N)c2N)cc1 ZINC000058245477 518271409 /nfs/dbraw/zinc/27/14/09/518271409.db2.gz RSZHLBWMUYPJHE-KRWDZBQOSA-N 1 2 348.410 1.752 50 30 EDEALO N#Cc1ccc(F)c(CN2CC[NH+](CC(=O)N3CCCCC3)CC2)c1 ZINC000022516485 202086458 /nfs/dbraw/zinc/08/64/58/202086458.db2.gz RSZNLHKEXSTNRX-UHFFFAOYSA-N 1 2 344.434 1.827 50 30 EDEALO C=CCN1C[C@@H](C(=O)N2CCC(Oc3cc[nH+]cc3)CC2)CC1=O ZINC000065435834 258011845 /nfs/dbraw/zinc/01/18/45/258011845.db2.gz UCOJXRCBECYVOI-AWEZNQCLSA-N 1 2 329.400 1.486 50 30 EDEALO C[C@@H]1CN(C(=O)OC(C)(C)C)C[C@@H](C)[NH+]1CC(=O)N(C)CCC#N ZINC000071897331 441188664 /nfs/dbraw/zinc/18/86/64/441188664.db2.gz KWGNOEVXSNFHAZ-ZIAGYGMSSA-N 1 2 338.452 1.688 50 30 EDEALO C=CCNC(=O)[C@@H](C)[NH+]1CCN(C(=O)Cc2ccc(C)cc2)CC1 ZINC000058392010 441188691 /nfs/dbraw/zinc/18/86/91/441188691.db2.gz VHLPESCKNMODPN-MRXNPFEDSA-N 1 2 329.444 1.372 50 30 EDEALO C#CCNC(=O)[C@H](C)N1CCN(c2cc(C)[nH+]c(C(C)(C)C)n2)CC1 ZINC000072296182 441225261 /nfs/dbraw/zinc/22/52/61/441225261.db2.gz IQSCMRSCQJXFKD-HNNXBMFYSA-N 1 2 343.475 1.342 50 30 EDEALO C=CCc1cc(C(=O)N[C@@H](C)C[NH+]2CCOCC2)cc(OC)c1OC ZINC000032931050 441578995 /nfs/dbraw/zinc/57/89/95/441578995.db2.gz CQIIQMNSPYOQQL-AWEZNQCLSA-N 1 2 348.443 1.883 50 30 EDEALO NC1=C(c2nc3ccccc3s2)C(=O)CN1CC[NH+]1CCOCC1 ZINC000095618424 441953486 /nfs/dbraw/zinc/95/34/86/441953486.db2.gz FXVXEIFUBJITEI-UHFFFAOYSA-N 1 2 344.440 1.141 50 30 EDEALO Cn1c[nH+]c2c1CCN(C[C@@H](O)COc1ccc(CC#N)cc1)C2 ZINC000069653146 442001256 /nfs/dbraw/zinc/00/12/56/442001256.db2.gz IXVDHFFXLLJWQL-OAHLLOKOSA-N 1 2 326.400 1.284 50 30 EDEALO Cn1cnc2c1CC[N@H+](C[C@@H](O)COc1ccc(CC#N)cc1)C2 ZINC000069653146 442001263 /nfs/dbraw/zinc/00/12/63/442001263.db2.gz IXVDHFFXLLJWQL-OAHLLOKOSA-N 1 2 326.400 1.284 50 30 EDEALO Cn1cnc2c1CC[N@@H+](C[C@@H](O)COc1ccc(CC#N)cc1)C2 ZINC000069653146 442001266 /nfs/dbraw/zinc/00/12/66/442001266.db2.gz IXVDHFFXLLJWQL-OAHLLOKOSA-N 1 2 326.400 1.284 50 30 EDEALO C=CCOC[C@H](O)C[N@@H+]1CCO[C@@H](COc2cc(C)ccc2F)C1 ZINC000169678881 442226592 /nfs/dbraw/zinc/22/65/92/442226592.db2.gz QGDRHTDMBDGYJT-HZPDHXFCSA-N 1 2 339.407 1.777 50 30 EDEALO C=CCOC[C@H](O)C[N@H+]1CCO[C@@H](COc2cc(C)ccc2F)C1 ZINC000169678881 442226595 /nfs/dbraw/zinc/22/65/95/442226595.db2.gz QGDRHTDMBDGYJT-HZPDHXFCSA-N 1 2 339.407 1.777 50 30 EDEALO CCN(CC)c1ccc(CNS(=O)(=O)N(C)C[C@H](C)C#N)c[nH+]1 ZINC000225706016 443119540 /nfs/dbraw/zinc/11/95/40/443119540.db2.gz LPWUQDHFQKTKCQ-CYBMUJFWSA-N 1 2 339.465 1.354 50 30 EDEALO CC(C)N1CCC[C@H]([N@@H+]2CCN(c3nccnc3C#N)C[C@H]2C)C1=O ZINC000241132984 443205306 /nfs/dbraw/zinc/20/53/06/443205306.db2.gz JNUUESXGFOKFCS-ZBFHGGJFSA-N 1 2 342.447 1.258 50 30 EDEALO CC(C)N1CCC[C@H]([N@H+]2CCN(c3nccnc3C#N)C[C@H]2C)C1=O ZINC000241132984 443205310 /nfs/dbraw/zinc/20/53/10/443205310.db2.gz JNUUESXGFOKFCS-ZBFHGGJFSA-N 1 2 342.447 1.258 50 30 EDEALO C=CCN(Cc1ccc(C#N)cc1)C(=O)NCC[NH+]1CCOCC1 ZINC000069709122 518777260 /nfs/dbraw/zinc/77/72/60/518777260.db2.gz LCACPTOTIVGVFJ-UHFFFAOYSA-N 1 2 328.416 1.588 50 30 EDEALO C=CCN(Cc1cccc(OC)c1)C(=O)[C@@H](C)[NH+]1CCN(C)CC1 ZINC000055107889 518783456 /nfs/dbraw/zinc/78/34/56/518783456.db2.gz SLVLOBBIOFXJGK-MRXNPFEDSA-N 1 2 331.460 1.846 50 30 EDEALO N#Cc1ccccc1N1CC[NH+](CCn2nc3ccccn3c2=O)CC1 ZINC000069329557 215379933 /nfs/dbraw/zinc/37/99/33/215379933.db2.gz AAPNEGQLDXYEDT-UHFFFAOYSA-N 1 2 348.410 1.190 50 30 EDEALO O=C1O[C@@H](C[NH+]2CCOCC2)CN1/N=C/c1ccccc1[N+](=O)[O-] ZINC000043764000 440795961 /nfs/dbraw/zinc/79/59/61/440795961.db2.gz PCYAMVONOKWOLP-WFSQQTBHSA-N 1 2 334.332 1.082 50 30 in-vitro EDEALO COc1ccc(OC)c(NC(=S)NCC[NH+]2CCOCC2)c1 ZINC000015912301 441212765 /nfs/dbraw/zinc/21/27/65/441212765.db2.gz DJQQMCZKZUCDHE-UHFFFAOYSA-N 1 2 325.434 1.734 50 30 EDEALO Cc1nc(C#N)c(N2CCN(C(=O)C[N@@H+](C)Cc3ccco3)CC2)o1 ZINC000029699807 441470262 /nfs/dbraw/zinc/47/02/62/441470262.db2.gz GNMJJDRVJNMBGC-UHFFFAOYSA-N 1 2 343.387 1.228 50 30 EDEALO Cc1nc(C#N)c(N2CCN(C(=O)C[N@H+](C)Cc3ccco3)CC2)o1 ZINC000029699807 441470265 /nfs/dbraw/zinc/47/02/65/441470265.db2.gz GNMJJDRVJNMBGC-UHFFFAOYSA-N 1 2 343.387 1.228 50 30 EDEALO N#Cc1ccc(S(=O)(=O)N2CC[NH+](C[C@@H]3CCCO3)CC2)cc1 ZINC000036329730 213083978 /nfs/dbraw/zinc/08/39/78/213083978.db2.gz FOZAGFRMRAOFCE-HNNXBMFYSA-N 1 2 335.429 1.044 50 30 EDEALO CC(C)(C)NC1=[NH+]NC(=C2C=CC(=NS(C)(=O)=O)C=C2)CS1 ZINC000008778210 211005049 /nfs/dbraw/zinc/00/50/49/211005049.db2.gz YHYFCQGUFQHOHO-UHFFFAOYSA-N 1 2 340.474 1.763 50 30 EDEALO N#Cc1ccc(CNC(=O)N2CC[NH+](Cc3ccccn3)CC2)cc1 ZINC000159118117 225151416 /nfs/dbraw/zinc/15/14/16/225151416.db2.gz MFHCXUODEOCFKR-UHFFFAOYSA-N 1 2 335.411 1.981 50 30 EDEALO C[C@@H]1C[N@H+](CCN2C[C@H](C#N)[C@]3(C2)c2ccccc2NC3=O)CCO1 ZINC000241126014 288175379 /nfs/dbraw/zinc/17/53/79/288175379.db2.gz JIYKCPSVDUJKKS-ZRGWGRIASA-N 1 2 340.427 1.053 50 30 EDEALO C[C@@H]1C[N@@H+](CCN2C[C@H](C#N)[C@]3(C2)c2ccccc2NC3=O)CCO1 ZINC000241126014 288175380 /nfs/dbraw/zinc/17/53/80/288175380.db2.gz JIYKCPSVDUJKKS-ZRGWGRIASA-N 1 2 340.427 1.053 50 30 EDEALO C[C@@H]1CN(CC[N@@H+]2C[C@H](C#N)[C@]3(C2)c2ccccc2NC3=O)CCO1 ZINC000241126014 288175383 /nfs/dbraw/zinc/17/53/83/288175383.db2.gz JIYKCPSVDUJKKS-ZRGWGRIASA-N 1 2 340.427 1.053 50 30 EDEALO C[C@@H]1CN(CC[N@H+]2C[C@H](C#N)[C@]3(C2)c2ccccc2NC3=O)CCO1 ZINC000241126014 288175385 /nfs/dbraw/zinc/17/53/85/288175385.db2.gz JIYKCPSVDUJKKS-ZRGWGRIASA-N 1 2 340.427 1.053 50 30 EDEALO CC(C)[C@@H]1CN(CC(F)(F)F)CC[N@@H+]1CC(=O)N(C)CCC#N ZINC000095468496 280013899 /nfs/dbraw/zinc/01/38/99/280013899.db2.gz LQYCDBATWXOGTR-ZDUSSCGKSA-N 1 2 334.386 1.563 50 30 EDEALO CC(C)[C@@H]1CN(CC(F)(F)F)CC[N@H+]1CC(=O)N(C)CCC#N ZINC000095468496 280013900 /nfs/dbraw/zinc/01/39/00/280013900.db2.gz LQYCDBATWXOGTR-ZDUSSCGKSA-N 1 2 334.386 1.563 50 30 EDEALO N#Cc1nc(-c2ccccc2[N+](=O)[O-])oc1NCC[NH+]1CCOCC1 ZINC000020393238 303215013 /nfs/dbraw/zinc/21/50/13/303215013.db2.gz JSHJGWVVMDSDPV-UHFFFAOYSA-N 1 2 343.343 1.866 50 30 EDEALO COc1cccc(NC(=O)N(CCC#N)CC[NH+]2CCOCC2)c1 ZINC000072285558 441220430 /nfs/dbraw/zinc/22/04/30/441220430.db2.gz JRBIBTSMMCXHFD-UHFFFAOYSA-N 1 2 332.404 1.775 50 30 EDEALO C#CCOc1ccc(CCNC(=O)N[C@@H](C)Cn2cc[nH+]c2)cc1 ZINC000069744700 442031250 /nfs/dbraw/zinc/03/12/50/442031250.db2.gz ZOJNPCYRFADMOZ-HNNXBMFYSA-N 1 2 326.400 1.826 50 30 EDEALO CN([C@H]1CCC[N@H+](Cc2ccc(F)c(C#N)c2)C1)S(C)(=O)=O ZINC000097227780 442188662 /nfs/dbraw/zinc/18/86/62/442188662.db2.gz NHKUYBPPDFBRQO-AWEZNQCLSA-N 1 2 325.409 1.553 50 30 EDEALO CN([C@H]1CCC[N@@H+](Cc2ccc(F)c(C#N)c2)C1)S(C)(=O)=O ZINC000097227780 442188665 /nfs/dbraw/zinc/18/86/65/442188665.db2.gz NHKUYBPPDFBRQO-AWEZNQCLSA-N 1 2 325.409 1.553 50 30 EDEALO CNC(=O)N[C@H]1CC[N@H+](CC(=O)Nc2cc(Cl)ccc2C#N)C1 ZINC000170597066 442233734 /nfs/dbraw/zinc/23/37/34/442233734.db2.gz RVHLZUNSUGCFTI-LBPRGKRZSA-N 1 2 335.795 1.153 50 30 EDEALO CNC(=O)N[C@H]1CC[N@@H+](CC(=O)Nc2cc(Cl)ccc2C#N)C1 ZINC000170597066 442233737 /nfs/dbraw/zinc/23/37/37/442233737.db2.gz RVHLZUNSUGCFTI-LBPRGKRZSA-N 1 2 335.795 1.153 50 30 EDEALO C[C@@H]1CCC[C@@H](NC(=O)C[NH+]2CCN(C[C@@H](C#N)CCC#N)CC2)C1 ZINC000229605701 443129798 /nfs/dbraw/zinc/12/97/98/443129798.db2.gz QWAZDGGAKLCXON-KZNAEPCWSA-N 1 2 345.491 1.742 50 30 EDEALO CN(C(=O)C[NH+]1CCN(c2ccccn2)CC1)C1(C#N)CCCCC1 ZINC000007016491 523821836 /nfs/dbraw/zinc/82/18/36/523821836.db2.gz JPOMJMNQDNGQAL-UHFFFAOYSA-N 1 2 341.459 1.888 50 30 EDEALO C[C@H](C(=O)N1CCCC1)[NH+]1CCN(c2cc(C#N)cc(Cl)n2)CC1 ZINC000888096233 591026555 /nfs/dbraw/zinc/02/65/55/591026555.db2.gz ZJTQPCHVUSUBQG-CYBMUJFWSA-N 1 2 347.850 1.740 50 30 EDEALO C#CCNC(=O)C[N@H+]1CCCN(C(=O)Cc2cc(C)ccc2C)CC1 ZINC000079049293 217181523 /nfs/dbraw/zinc/18/15/23/217181523.db2.gz BOMJZKFCUKMQEC-UHFFFAOYSA-N 1 2 341.455 1.130 50 30 EDEALO C#CCNC(=O)C[N@@H+]1CCCN(C(=O)Cc2cc(C)ccc2C)CC1 ZINC000079049293 217181524 /nfs/dbraw/zinc/18/15/24/217181524.db2.gz BOMJZKFCUKMQEC-UHFFFAOYSA-N 1 2 341.455 1.130 50 30 EDEALO CC1(C)CC(=O)C=C(C(=O)N[C@@H]2CCC[N@H+](Cc3ccccn3)C2)O1 ZINC000012305248 211340071 /nfs/dbraw/zinc/34/00/71/211340071.db2.gz XWWIPEHRWOKNHN-OAHLLOKOSA-N 1 2 343.427 1.814 50 30 EDEALO CC1(C)CC(=O)C=C(C(=O)N[C@@H]2CCC[N@@H+](Cc3ccccn3)C2)O1 ZINC000012305248 211340078 /nfs/dbraw/zinc/34/00/78/211340078.db2.gz XWWIPEHRWOKNHN-OAHLLOKOSA-N 1 2 343.427 1.814 50 30 EDEALO C[C@H](C(N)=O)[NH+]1CCN(c2cc(C#N)ccc2C(F)(F)F)CC1 ZINC000097096824 289393418 /nfs/dbraw/zinc/39/34/18/289393418.db2.gz DUNIOLUKDJIMLT-SNVBAGLBSA-N 1 2 326.322 1.573 50 30 EDEALO CC[C@H](C)NC(=O)CN1CC[NH+](CCOc2ccc(C#N)cc2)CC1 ZINC000044742814 440883464 /nfs/dbraw/zinc/88/34/64/440883464.db2.gz KQAJTVLTEIFPHC-INIZCTEOSA-N 1 2 344.459 1.469 50 30 EDEALO Cc1nnc(CN2CC[NH+](CCOc3ccccc3C#N)CC2)n1C ZINC000069976603 441099897 /nfs/dbraw/zinc/09/98/97/441099897.db2.gz YHLKXYHEIUXBBF-UHFFFAOYSA-N 1 2 340.431 1.192 50 30 EDEALO C[C@H](C(=O)Nc1cccc(C#N)c1)[NH+]1CCN(c2ncccn2)CC1 ZINC000058161784 441154329 /nfs/dbraw/zinc/15/43/29/441154329.db2.gz BJCCEUWZHRKPLU-CQSZACIVSA-N 1 2 336.399 1.497 50 30 EDEALO CN(C)C(=O)C[N@@H+]1CCCN(CCOc2ccc(CC#N)cc2)CC1 ZINC000071899616 441189654 /nfs/dbraw/zinc/18/96/54/441189654.db2.gz RKOHXRZZQSMKDI-UHFFFAOYSA-N 1 2 344.459 1.227 50 30 EDEALO CN(C)C(=O)C[N@H+]1CCCN(CCOc2ccc(CC#N)cc2)CC1 ZINC000071899616 441189658 /nfs/dbraw/zinc/18/96/58/441189658.db2.gz RKOHXRZZQSMKDI-UHFFFAOYSA-N 1 2 344.459 1.227 50 30 EDEALO CC(=O)c1cccc(NC(=O)[C@@H](C)ON=C(N)[C@H](C)n2cc[nH+]c2)c1 ZINC000072286200 441221246 /nfs/dbraw/zinc/22/12/46/441221246.db2.gz KFUVYNUVFNXEKW-WCQYABFASA-N 1 2 343.387 1.963 50 30 EDEALO COc1c([C@H]2CCC[N@@H+]2CC(=O)N[C@](C)(C#N)C2CC2)c(C)nn1C ZINC000106908288 441387495 /nfs/dbraw/zinc/38/74/95/441387495.db2.gz JNSNDBGKQADGND-RDTXWAMCSA-N 1 2 345.447 1.683 50 30 EDEALO COc1c([C@H]2CCC[N@H+]2CC(=O)N[C@](C)(C#N)C2CC2)c(C)nn1C ZINC000106908288 441387498 /nfs/dbraw/zinc/38/74/98/441387498.db2.gz JNSNDBGKQADGND-RDTXWAMCSA-N 1 2 345.447 1.683 50 30 EDEALO C=CCNC(=O)C1CCN(c2cc(N3CCCCC3)[nH+]cn2)CC1 ZINC000065237128 441408550 /nfs/dbraw/zinc/40/85/50/441408550.db2.gz OWARLOFKGZTLNQ-UHFFFAOYSA-N 1 2 329.448 1.986 50 30 EDEALO C=CCNC(=O)C1CCN(c2cc(N3CCCCC3)nc[nH+]2)CC1 ZINC000065237128 441408553 /nfs/dbraw/zinc/40/85/53/441408553.db2.gz OWARLOFKGZTLNQ-UHFFFAOYSA-N 1 2 329.448 1.986 50 30 EDEALO CC[C@](C)(CNS(=O)(=O)c1cccc(C#N)c1)[NH+]1CCOCC1 ZINC000030425468 441492708 /nfs/dbraw/zinc/49/27/08/441492708.db2.gz VDHIZWHFOKQLCV-MRXNPFEDSA-N 1 2 337.445 1.337 50 30 EDEALO N#CCCn1ncc2c1nc[nH+]c2NCCNC(=O)c1cccs1 ZINC000065519897 441450196 /nfs/dbraw/zinc/45/01/96/441450196.db2.gz UBCXJRGLVJOWBY-UHFFFAOYSA-N 1 2 341.400 1.643 50 30 EDEALO CN(C(=O)C[N@@H+]1CCOC[C@@H]1[C@H]1CCC[C@@H]1O)C1(C#N)CCCCC1 ZINC000408043512 447621900 /nfs/dbraw/zinc/62/19/00/447621900.db2.gz PNBBPOGONGPIGN-ZACQAIPSSA-N 1 2 349.475 1.533 50 30 EDEALO CN(C(=O)C[N@H+]1CCOC[C@@H]1[C@H]1CCC[C@@H]1O)C1(C#N)CCCCC1 ZINC000408043512 447621906 /nfs/dbraw/zinc/62/19/06/447621906.db2.gz PNBBPOGONGPIGN-ZACQAIPSSA-N 1 2 349.475 1.533 50 30 EDEALO Cc1cnc(CN(C)[C@H]2CC[N@H+](CC(=O)N[C@@](C)(C#N)C3CC3)C2)o1 ZINC000084258690 486253952 /nfs/dbraw/zinc/25/39/52/486253952.db2.gz SHJJDFSHRKKZFO-YJBOKZPZSA-N 1 2 345.447 1.298 50 30 EDEALO Cc1cnc(CN(C)[C@H]2CC[N@@H+](CC(=O)N[C@@](C)(C#N)C3CC3)C2)o1 ZINC000084258690 486253960 /nfs/dbraw/zinc/25/39/60/486253960.db2.gz SHJJDFSHRKKZFO-YJBOKZPZSA-N 1 2 345.447 1.298 50 30 EDEALO Cc1cnc(C[N@@H+](C)[C@H]2CCN(CC(=O)N[C@@](C)(C#N)C3CC3)C2)o1 ZINC000084258690 486253965 /nfs/dbraw/zinc/25/39/65/486253965.db2.gz SHJJDFSHRKKZFO-YJBOKZPZSA-N 1 2 345.447 1.298 50 30 EDEALO Cc1cnc(C[N@H+](C)[C@H]2CCN(CC(=O)N[C@@](C)(C#N)C3CC3)C2)o1 ZINC000084258690 486253974 /nfs/dbraw/zinc/25/39/74/486253974.db2.gz SHJJDFSHRKKZFO-YJBOKZPZSA-N 1 2 345.447 1.298 50 30 EDEALO COc1cccc([C@H]2C(C(C)=O)=C(O)C(=O)N2CCc2c[nH+]c[nH]2)c1 ZINC000004626059 524173017 /nfs/dbraw/zinc/17/30/17/524173017.db2.gz UQMOXDGZRXGLEF-INIZCTEOSA-N 1 2 341.367 1.945 50 30 biogenic,in-vitro EDEALO COc1cccc([C@H]2C(C(C)=O)=C(O)C(=O)N2CCc2c[nH]c[nH+]2)c1 ZINC000004626059 524173026 /nfs/dbraw/zinc/17/30/26/524173026.db2.gz UQMOXDGZRXGLEF-INIZCTEOSA-N 1 2 341.367 1.945 50 30 biogenic,in-vitro EDEALO Cn1cc[nH+]c1CN1CCCN(C(=O)C2(C#N)CCCCC2)CC1 ZINC000069878276 215617404 /nfs/dbraw/zinc/61/74/04/215617404.db2.gz QHEROGIOKIULBH-UHFFFAOYSA-N 1 2 329.448 1.928 50 30 EDEALO Cc1nc(C)n(C[C@@H]2C[N@H+](CCOc3ccc(C#N)cc3)CCO2)n1 ZINC000072253411 216083102 /nfs/dbraw/zinc/08/31/02/216083102.db2.gz MHHAOCRJTTUYIC-SFHVURJKSA-N 1 2 341.415 1.546 50 30 EDEALO Cc1nc(C)n(C[C@@H]2C[N@@H+](CCOc3ccc(C#N)cc3)CCO2)n1 ZINC000072253411 216083105 /nfs/dbraw/zinc/08/31/05/216083105.db2.gz MHHAOCRJTTUYIC-SFHVURJKSA-N 1 2 341.415 1.546 50 30 EDEALO C#CC[N@H+](CC(=O)NCC(=O)N1CCCC1)Cc1ccc(C)cc1 ZINC000058191258 441157935 /nfs/dbraw/zinc/15/79/35/441157935.db2.gz VARYAWXENLIPJM-UHFFFAOYSA-N 1 2 327.428 1.169 50 30 EDEALO C#CC[N@@H+](CC(=O)NCC(=O)N1CCCC1)Cc1ccc(C)cc1 ZINC000058191258 441157936 /nfs/dbraw/zinc/15/79/36/441157936.db2.gz VARYAWXENLIPJM-UHFFFAOYSA-N 1 2 327.428 1.169 50 30 EDEALO CN1CCN(C2CC[NH+](CC(=O)Nc3sccc3C#N)CC2)C1=O ZINC000075604009 441539515 /nfs/dbraw/zinc/53/95/15/441539515.db2.gz VJMZVHWTPJUDLU-UHFFFAOYSA-N 1 2 347.444 1.390 50 30 EDEALO Cn1cc(C#N)cc1C(=O)N1CC[NH+](CCOc2ccccc2)CC1 ZINC000096456909 442137964 /nfs/dbraw/zinc/13/79/64/442137964.db2.gz XDQZKBIYEALAGB-UHFFFAOYSA-N 1 2 338.411 1.734 50 30 EDEALO CC(C)NC(=O)[C@@H](C)[NH+]1CCN(c2nc3ccccn3c2C#N)CC1 ZINC000097082464 442162956 /nfs/dbraw/zinc/16/29/56/442162956.db2.gz SKRBQQBDLNOJGR-CQSZACIVSA-N 1 2 340.431 1.241 50 30 EDEALO C=CCOC[C@@H](O)C[N@@H+]1CCO[C@@H](COc2cccc(F)c2)C1 ZINC000169677095 442226507 /nfs/dbraw/zinc/22/65/07/442226507.db2.gz XCGQXYDLFANTFS-DOTOQJQBSA-N 1 2 325.380 1.469 50 30 EDEALO C=CCOC[C@@H](O)C[N@H+]1CCO[C@@H](COc2cccc(F)c2)C1 ZINC000169677095 442226510 /nfs/dbraw/zinc/22/65/10/442226510.db2.gz XCGQXYDLFANTFS-DOTOQJQBSA-N 1 2 325.380 1.469 50 30 EDEALO N#Cc1ccc(NCc2ccc(C[NH+]3CCS(=O)CC3)cc2)nc1 ZINC000521398555 448979976 /nfs/dbraw/zinc/97/99/76/448979976.db2.gz NZKLQJKEOLKPDA-UHFFFAOYSA-N 1 2 340.452 2.130 50 30 EDEALO C=CCNC(=O)C[NH+]1CCN(c2ccc(Br)cn2)CC1 ZINC000030200005 212692989 /nfs/dbraw/zinc/69/29/89/212692989.db2.gz ZFNAHDYRPITXNF-UHFFFAOYSA-N 1 2 339.237 1.268 50 30 EDEALO N#Cc1ccc(N2CCN(c3cc[nH+]c(N4CCCC4=O)c3)CC2)nc1 ZINC000225818113 242049828 /nfs/dbraw/zinc/04/98/28/242049828.db2.gz DPFLHPBLEVMYKU-UHFFFAOYSA-N 1 2 348.410 1.802 50 30 EDEALO N#CCCn1cc(C[N@@H+]2CCO[C@@H](C(N)=O)C2)c(-c2ccccc2)n1 ZINC000092734933 258066522 /nfs/dbraw/zinc/06/65/22/258066522.db2.gz MFKSCOLOARIZOK-MRXNPFEDSA-N 1 2 339.399 1.150 50 30 EDEALO N#CCCn1cc(C[N@H+]2CCO[C@@H](C(N)=O)C2)c(-c2ccccc2)n1 ZINC000092734933 258066524 /nfs/dbraw/zinc/06/65/24/258066524.db2.gz MFKSCOLOARIZOK-MRXNPFEDSA-N 1 2 339.399 1.150 50 30 EDEALO COc1ccc(OCc2nc(C#N)c(N3CC[NH+](C)CC3)o2)cc1 ZINC000000108424 440799388 /nfs/dbraw/zinc/79/93/88/440799388.db2.gz UVHQKOFFFAWWRA-UHFFFAOYSA-N 1 2 328.372 1.886 50 30 EDEALO COc1ccc(C=CC(=O)ONC(=[NH2+])c2cccnc2)cc1OC ZINC000005996026 440977447 /nfs/dbraw/zinc/97/74/47/440977447.db2.gz YLFIAEGQZGQKHO-VURMDHGXSA-N 1 2 327.340 1.976 50 30 EDEALO C=CCNC(=O)[C@H](C)[NH+]1CCN(C(=O)Cc2cccc(OC)c2)CC1 ZINC000058344043 441184138 /nfs/dbraw/zinc/18/41/38/441184138.db2.gz CBKLQJADEFTNQQ-HNNXBMFYSA-N 1 2 345.443 1.073 50 30 EDEALO Cc1cc(=O)[nH]c(NC(=[NH2+])N2CCC(Cc3ccccc3)CC2)n1 ZINC000013570493 441160928 /nfs/dbraw/zinc/16/09/28/441160928.db2.gz UPXGLDJRUSMDAS-UHFFFAOYSA-N 1 2 325.416 1.979 50 30 EDEALO CC(C)(C)NC(=O)C[N@@H+]1CCCN(C(=O)C#Cc2ccccc2)CC1 ZINC000081116906 441234815 /nfs/dbraw/zinc/23/48/15/441234815.db2.gz OIIZDMXZNWVFRB-UHFFFAOYSA-N 1 2 341.455 1.487 50 30 EDEALO CC(C)(C)NC(=O)C[N@H+]1CCCN(C(=O)C#Cc2ccccc2)CC1 ZINC000081116906 441234819 /nfs/dbraw/zinc/23/48/19/441234819.db2.gz OIIZDMXZNWVFRB-UHFFFAOYSA-N 1 2 341.455 1.487 50 30 EDEALO C=CCNC(=O)[C@H](C)[NH+]1CCN(C(=O)CCc2ccccc2)CC1 ZINC000058407106 441192141 /nfs/dbraw/zinc/19/21/41/441192141.db2.gz BSCGXHGXUNEURV-INIZCTEOSA-N 1 2 329.444 1.454 50 30 EDEALO N#Cc1cccnc1NC[C@@H]1CC[N@@H+](CC(=O)Nc2nccs2)C1 ZINC000065496661 441446555 /nfs/dbraw/zinc/44/65/55/441446555.db2.gz OWUBFKMFKOECBS-LBPRGKRZSA-N 1 2 342.428 1.782 50 30 EDEALO N#Cc1cccnc1NC[C@@H]1CC[N@H+](CC(=O)Nc2nccs2)C1 ZINC000065496661 441446556 /nfs/dbraw/zinc/44/65/56/441446556.db2.gz OWUBFKMFKOECBS-LBPRGKRZSA-N 1 2 342.428 1.782 50 30 EDEALO N#Cc1cccnc1NC[C@H]1CC[N@@H+](CC(=O)Nc2nccs2)C1 ZINC000065496668 441446665 /nfs/dbraw/zinc/44/66/65/441446665.db2.gz OWUBFKMFKOECBS-GFCCVEGCSA-N 1 2 342.428 1.782 50 30 EDEALO N#Cc1cccnc1NC[C@H]1CC[N@H+](CC(=O)Nc2nccs2)C1 ZINC000065496668 441446668 /nfs/dbraw/zinc/44/66/68/441446668.db2.gz OWUBFKMFKOECBS-GFCCVEGCSA-N 1 2 342.428 1.782 50 30 EDEALO C[C@@H](C(=O)NC[C@@H]1C[C@H](F)CN1Cc1[nH+]ccn1C)n1cncn1 ZINC000329981210 444798449 /nfs/dbraw/zinc/79/84/49/444798449.db2.gz MVBSHHOMGKOVIE-AVGNSLFASA-N 1 2 335.387 1.142 50 30 EDEALO OCCN(/C=[NH+]/C1=NN(c2cccc(C(F)(F)F)c2)CC1)CCO ZINC000101529001 441156657 /nfs/dbraw/zinc/15/66/57/441156657.db2.gz XYFAJWUSZUVHIP-YBFXNURJSA-N 1 2 344.337 1.544 50 30 EDEALO C[C@@H](C(=O)NCc1ccco1)[NH+]1CCN(c2cc(C#N)ccn2)CC1 ZINC000047858326 441231591 /nfs/dbraw/zinc/23/15/91/441231591.db2.gz GWULKHSCSQVDAR-AWEZNQCLSA-N 1 2 339.399 1.373 50 30 EDEALO CCC[C@H]1C[N@H+](Cc2c[nH]cn2)C[C@@H]1NC(=O)C1(C#N)CCOCC1 ZINC000092061556 441765133 /nfs/dbraw/zinc/76/51/33/441765133.db2.gz HGGLYEFDMRYGMY-HOCLYGCPSA-N 1 2 345.447 1.447 50 30 EDEALO CCC[C@H]1C[N@@H+](Cc2c[nH]cn2)C[C@@H]1NC(=O)C1(C#N)CCOCC1 ZINC000092061556 441765140 /nfs/dbraw/zinc/76/51/40/441765140.db2.gz HGGLYEFDMRYGMY-HOCLYGCPSA-N 1 2 345.447 1.447 50 30 EDEALO CCC[C@H]1C[N@H+](Cc2cnc[nH]2)C[C@@H]1NC(=O)C1(C#N)CCOCC1 ZINC000092061556 441765146 /nfs/dbraw/zinc/76/51/46/441765146.db2.gz HGGLYEFDMRYGMY-HOCLYGCPSA-N 1 2 345.447 1.447 50 30 EDEALO CCC[C@H]1C[N@@H+](Cc2cnc[nH]2)C[C@@H]1NC(=O)C1(C#N)CCOCC1 ZINC000092061556 441765151 /nfs/dbraw/zinc/76/51/51/441765151.db2.gz HGGLYEFDMRYGMY-HOCLYGCPSA-N 1 2 345.447 1.447 50 30 EDEALO N#Cc1ccccc1C[N@H+]1CCCN(S(=O)(=O)N2CCCC2)CC1 ZINC000097137078 442173386 /nfs/dbraw/zinc/17/33/86/442173386.db2.gz QZGOEFPTUPCURJ-UHFFFAOYSA-N 1 2 348.472 1.407 50 30 EDEALO N#Cc1ccccc1C[N@@H+]1CCCN(S(=O)(=O)N2CCCC2)CC1 ZINC000097137078 442173388 /nfs/dbraw/zinc/17/33/88/442173388.db2.gz QZGOEFPTUPCURJ-UHFFFAOYSA-N 1 2 348.472 1.407 50 30 EDEALO N#Cc1ccc(C(=O)N2CCC([N@H+]3CC(F)(F)C[C@H]3CO)CC2)cc1 ZINC000257190386 443121332 /nfs/dbraw/zinc/12/13/32/443121332.db2.gz OQOFZGZUPHNLSU-INIZCTEOSA-N 1 2 349.381 1.865 50 30 EDEALO N#Cc1ccc(C(=O)N2CCC([N@@H+]3CC(F)(F)C[C@H]3CO)CC2)cc1 ZINC000257190386 443121336 /nfs/dbraw/zinc/12/13/36/443121336.db2.gz OQOFZGZUPHNLSU-INIZCTEOSA-N 1 2 349.381 1.865 50 30 EDEALO Cc1cccnc1C[NH+]1CCN(C(=O)C2(C#N)CCOCC2)CC1 ZINC000299793078 444138572 /nfs/dbraw/zinc/13/85/72/444138572.db2.gz IOBOONYBWURNIO-UHFFFAOYSA-N 1 2 328.416 1.355 50 30 EDEALO C[N@H+](CCC#N)C[C@@H](O)CN1CCc2[nH]c3ccc(F)cc3c2C1 ZINC000408522691 447674327 /nfs/dbraw/zinc/67/43/27/447674327.db2.gz CBJGTVDCWPPPSJ-CQSZACIVSA-N 1 2 330.407 1.871 50 30 EDEALO C[N@@H+](CCC#N)C[C@@H](O)CN1CCc2[nH]c3ccc(F)cc3c2C1 ZINC000408522691 447674332 /nfs/dbraw/zinc/67/43/32/447674332.db2.gz CBJGTVDCWPPPSJ-CQSZACIVSA-N 1 2 330.407 1.871 50 30 EDEALO CN(CCC#N)C[C@@H](O)C[N@@H+]1CCc2[nH]c3ccc(F)cc3c2C1 ZINC000408522691 447674336 /nfs/dbraw/zinc/67/43/36/447674336.db2.gz CBJGTVDCWPPPSJ-CQSZACIVSA-N 1 2 330.407 1.871 50 30 EDEALO CN(CCC#N)C[C@@H](O)C[N@H+]1CCc2[nH]c3ccc(F)cc3c2C1 ZINC000408522691 447674339 /nfs/dbraw/zinc/67/43/39/447674339.db2.gz CBJGTVDCWPPPSJ-CQSZACIVSA-N 1 2 330.407 1.871 50 30 EDEALO C[C@](C#N)(NC(=O)C[NH+]1CCN(c2ccc(F)cc2)CC1)C1CC1 ZINC000057286389 525134442 /nfs/dbraw/zinc/13/44/42/525134442.db2.gz OJEZAHSSESVGFT-GOSISDBHSA-N 1 2 330.407 1.756 50 30 EDEALO C[C@@](C#N)(NC(=O)CN1CC[NH+](Cc2ccccc2F)CC1)C1CC1 ZINC000021867002 525738258 /nfs/dbraw/zinc/73/82/58/525738258.db2.gz LCAKOKSJTSXDSL-IBGZPJMESA-N 1 2 344.434 1.752 50 30 EDEALO CN(C[C@@H](c1cccs1)[NH+]1CCOCC1)c1nccnc1C#N ZINC000072276387 216103366 /nfs/dbraw/zinc/10/33/66/216103366.db2.gz IBCWWHHSYSYNFB-AWEZNQCLSA-N 1 2 329.429 1.919 50 30 EDEALO Cc1cc(NC(=O)CN2CC[NH+](Cc3cccc(C#N)c3)CC2)no1 ZINC000022840555 212327660 /nfs/dbraw/zinc/32/76/60/212327660.db2.gz XKFCTGBSACQAGP-UHFFFAOYSA-N 1 2 339.399 1.611 50 30 EDEALO N#Cc1c(NC(=O)C[NH+]2CCC(C(N)=O)CC2)sc2c1CCCC2 ZINC000010505551 211177967 /nfs/dbraw/zinc/17/79/67/211177967.db2.gz RJQUKRJQRNDWLH-UHFFFAOYSA-N 1 2 346.456 1.634 50 30 EDEALO CCn1cc[nH+]c1CN1CCN(c2nnc(C)c(C)c2C#N)C[C@@H]1C ZINC000072276323 441216785 /nfs/dbraw/zinc/21/67/85/441216785.db2.gz SHOYXMCVZOHZJD-ZDUSSCGKSA-N 1 2 339.447 1.892 50 30 EDEALO C[C@@H](C(=O)N(C)CCC#N)N1CC[NH+](Cc2cccc(O)c2)CC1 ZINC000081010826 441219599 /nfs/dbraw/zinc/21/95/99/441219599.db2.gz CQSPDSUAQOETHC-HNNXBMFYSA-N 1 2 330.432 1.270 50 30 EDEALO C[C@@H](C(=O)N(C)CCC#N)[NH+]1CCN(Cc2cccc(O)c2)CC1 ZINC000081010826 441219603 /nfs/dbraw/zinc/21/96/03/441219603.db2.gz CQSPDSUAQOETHC-HNNXBMFYSA-N 1 2 330.432 1.270 50 30 EDEALO C=CCNC(=O)NC(=O)[C@H](C)[N@H+](C)Cc1c(C)nc2sc(C)cn21 ZINC000097086157 442165603 /nfs/dbraw/zinc/16/56/03/442165603.db2.gz WKDWBKYBMOTADK-LBPRGKRZSA-N 1 2 349.460 1.845 50 30 EDEALO C=CCNC(=O)NC(=O)[C@H](C)[N@@H+](C)Cc1c(C)nc2sc(C)cn21 ZINC000097086157 442165607 /nfs/dbraw/zinc/16/56/07/442165607.db2.gz WKDWBKYBMOTADK-LBPRGKRZSA-N 1 2 349.460 1.845 50 30 EDEALO Cn1c(Cn2cc[nH+]c2)nnc1[C@H]1CCCN(c2ncccc2C#N)C1 ZINC000095375893 218308830 /nfs/dbraw/zinc/30/88/30/218308830.db2.gz XAYVOYANHOPLBL-HNNXBMFYSA-N 1 2 348.414 1.711 50 30 EDEALO C[C@@H]1CCCCN1C(=O)C[NH+]1CCN(c2ncccc2C#N)CC1 ZINC000071873516 441178601 /nfs/dbraw/zinc/17/86/01/441178601.db2.gz OVIDWWYLJZVJCI-OAHLLOKOSA-N 1 2 327.432 1.476 50 30 EDEALO COc1ncnc2c1C[N@H+](CCC(=O)Nc1sccc1C#N)CC2 ZINC000097202161 442185453 /nfs/dbraw/zinc/18/54/53/442185453.db2.gz GAAMMEHLNIUXMS-UHFFFAOYSA-N 1 2 343.412 1.805 50 30 EDEALO COc1ncnc2c1C[N@@H+](CCC(=O)Nc1sccc1C#N)CC2 ZINC000097202161 442185457 /nfs/dbraw/zinc/18/54/57/442185457.db2.gz GAAMMEHLNIUXMS-UHFFFAOYSA-N 1 2 343.412 1.805 50 30 EDEALO C[N@H+](CC(=O)NCCC#N)[C@H]1c2cc(Cl)cc(Cl)c2C[C@H]1O ZINC000247956458 442874550 /nfs/dbraw/zinc/87/45/50/442874550.db2.gz OKFNFPBWOGREDF-HIFRSBDPSA-N 1 2 342.226 1.913 50 30 EDEALO C[N@@H+](CC(=O)NCCC#N)[C@H]1c2cc(Cl)cc(Cl)c2C[C@H]1O ZINC000247956458 442874554 /nfs/dbraw/zinc/87/45/54/442874554.db2.gz OKFNFPBWOGREDF-HIFRSBDPSA-N 1 2 342.226 1.913 50 30 EDEALO CC(=O)N(Cc1noc(C)n1)[C@@H]1CC[N@H+](C[C@@H](C#N)CCC#N)C1 ZINC000229922700 443132049 /nfs/dbraw/zinc/13/20/49/443132049.db2.gz YUXSYBFGVYAZDC-HUUCEWRRSA-N 1 2 330.392 1.244 50 30 EDEALO CC(=O)N(Cc1noc(C)n1)[C@@H]1CC[N@@H+](C[C@@H](C#N)CCC#N)C1 ZINC000229922700 443132051 /nfs/dbraw/zinc/13/20/51/443132051.db2.gz YUXSYBFGVYAZDC-HUUCEWRRSA-N 1 2 330.392 1.244 50 30 EDEALO CC(C)[C@@H](C#N)N1CCN(C(=O)C[N@H+](C)Cc2ccsc2)CC1 ZINC000092617209 485946031 /nfs/dbraw/zinc/94/60/31/485946031.db2.gz QHAQXUXLCUTTME-MRXNPFEDSA-N 1 2 334.489 1.872 50 30 EDEALO CC(C)[C@@H](C#N)N1CCN(C(=O)C[N@@H+](C)Cc2ccsc2)CC1 ZINC000092617209 485946037 /nfs/dbraw/zinc/94/60/37/485946037.db2.gz QHAQXUXLCUTTME-MRXNPFEDSA-N 1 2 334.489 1.872 50 30 EDEALO C[C@H]1COCC[N@@H+]1CC(=O)N1CCN([C@H](C#N)c2cccs2)CC1 ZINC000108375523 524714300 /nfs/dbraw/zinc/71/43/00/524714300.db2.gz WVKRMJBQHXWZEV-LSDHHAIUSA-N 1 2 348.472 1.178 50 30 EDEALO C[C@H]1COCC[N@H+]1CC(=O)N1CCN([C@H](C#N)c2cccs2)CC1 ZINC000108375523 524714308 /nfs/dbraw/zinc/71/43/08/524714308.db2.gz WVKRMJBQHXWZEV-LSDHHAIUSA-N 1 2 348.472 1.178 50 30 EDEALO Cc1ccc2c(c1)N(CCC(=O)NCC[NH+]1CCOCC1)C(=O)CO2 ZINC000020136439 526168206 /nfs/dbraw/zinc/16/82/06/526168206.db2.gz LLLOUXCOFZXEGT-UHFFFAOYSA-N 1 2 347.415 1.399 50 30 EDEALO C[C@@H]1CCc2c(C#N)c(NC(=O)CC[N@@H+]3CCNC(=O)C3)sc2C1 ZINC000040480337 213315537 /nfs/dbraw/zinc/31/55/37/213315537.db2.gz MASJWRLFPWWMSY-LLVKDONJSA-N 1 2 346.456 1.505 50 30 EDEALO C[C@@H]1CCc2c(C#N)c(NC(=O)CC[N@H+]3CCNC(=O)C3)sc2C1 ZINC000040480337 213315540 /nfs/dbraw/zinc/31/55/40/213315540.db2.gz MASJWRLFPWWMSY-LLVKDONJSA-N 1 2 346.456 1.505 50 30 EDEALO CC(C)OCC[NH+]1CCN(S(=O)(=O)c2ccccc2C#N)CC1 ZINC000040466142 213308785 /nfs/dbraw/zinc/30/87/85/213308785.db2.gz LWUQPTNXHSDCBR-UHFFFAOYSA-N 1 2 337.445 1.290 50 30 EDEALO Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)NCc1cn2ccccc2[nH+]1 ZINC000072274750 216098032 /nfs/dbraw/zinc/09/80/32/216098032.db2.gz WJXCGOBJCBYEOH-UHFFFAOYSA-N 1 2 349.394 1.760 50 30 EDEALO N#Cc1ccc(OCC(=O)N2CC[NH+](Cc3ccco3)CC2)cc1 ZINC000014136992 441173594 /nfs/dbraw/zinc/17/35/94/441173594.db2.gz YNBYIAQYUANAFL-UHFFFAOYSA-N 1 2 325.368 1.874 50 30 EDEALO C#Cc1cccc(NC(=O)C(=O)NCc2ccnc(-n3cc[nH+]c3)c2)c1 ZINC000072291100 441223300 /nfs/dbraw/zinc/22/33/00/441223300.db2.gz LGFNYHNEDSMHBL-UHFFFAOYSA-N 1 2 345.362 1.504 50 30 EDEALO C=CCNC(=O)[C@@H](C)[NH2+]Cc1nnc2n1CCC[C@@H]2C(F)(F)F ZINC000089478611 441556230 /nfs/dbraw/zinc/55/62/30/441556230.db2.gz BCMPPOQGFNBJTQ-ZJUUUORDSA-N 1 2 331.342 1.498 50 30 EDEALO Cn1cc(CN2CC[NH+](CCOc3ccccc3C#N)CC2)cn1 ZINC000069924970 442076810 /nfs/dbraw/zinc/07/68/10/442076810.db2.gz KFOFABHOYJWJRJ-UHFFFAOYSA-N 1 2 325.416 1.488 50 30 EDEALO Cn1cc(C[NH+]2CCN(CCOc3ccccc3C#N)CC2)cn1 ZINC000069924970 442076815 /nfs/dbraw/zinc/07/68/15/442076815.db2.gz KFOFABHOYJWJRJ-UHFFFAOYSA-N 1 2 325.416 1.488 50 30 EDEALO C[C@@H](CNC(=O)NCc1cc(C#N)ccc1F)[N@@H+]1CCOC[C@H]1C ZINC000096440574 442132455 /nfs/dbraw/zinc/13/24/55/442132455.db2.gz DVQQAXOMZBDCRG-QWHCGFSZSA-N 1 2 334.395 1.606 50 30 EDEALO C[C@@H](CNC(=O)NCc1cc(C#N)ccc1F)[N@H+]1CCOC[C@H]1C ZINC000096440574 442132460 /nfs/dbraw/zinc/13/24/60/442132460.db2.gz DVQQAXOMZBDCRG-QWHCGFSZSA-N 1 2 334.395 1.606 50 30 EDEALO CCCn1nnnc1C[N@@H+]1CC[C@H](CNc2ccc(C#N)cn2)C1 ZINC000097200637 442184520 /nfs/dbraw/zinc/18/45/20/442184520.db2.gz WHVFRSJQKNHAHI-CQSZACIVSA-N 1 2 326.408 1.284 50 30 EDEALO CCCn1nnnc1C[N@H+]1CC[C@H](CNc2ccc(C#N)cn2)C1 ZINC000097200637 442184526 /nfs/dbraw/zinc/18/45/26/442184526.db2.gz WHVFRSJQKNHAHI-CQSZACIVSA-N 1 2 326.408 1.284 50 30 EDEALO Cc1nc(C[N@@H+]2CC[C@@H](Nc3ncccc3C#N)[C@H](O)C2)cs1 ZINC000299754855 444135812 /nfs/dbraw/zinc/13/58/12/444135812.db2.gz ACMHZPCJKLPAPV-HUUCEWRRSA-N 1 2 329.429 1.766 50 30 EDEALO Cc1nc(C[N@H+]2CC[C@@H](Nc3ncccc3C#N)[C@H](O)C2)cs1 ZINC000299754855 444135816 /nfs/dbraw/zinc/13/58/16/444135816.db2.gz ACMHZPCJKLPAPV-HUUCEWRRSA-N 1 2 329.429 1.766 50 30 EDEALO N#CCC[C@@H](C#N)C[NH+]1CCC(NS(=O)(=O)c2ccccc2)CC1 ZINC000055471746 214325566 /nfs/dbraw/zinc/32/55/66/214325566.db2.gz MZRKPSCNCYRRBL-HNNXBMFYSA-N 1 2 346.456 1.873 50 30 EDEALO C[N@@H+]1CCc2c(sc(NC(=O)c3ccc(C#N)cc3)c2C(N)=O)C1 ZINC000004087115 210116353 /nfs/dbraw/zinc/11/63/53/210116353.db2.gz OMTNSLXHXSCCLN-UHFFFAOYSA-N 1 2 340.408 1.959 50 30 EDEALO C[N@H+]1CCc2c(sc(NC(=O)c3ccc(C#N)cc3)c2C(N)=O)C1 ZINC000004087115 210116357 /nfs/dbraw/zinc/11/63/57/210116357.db2.gz OMTNSLXHXSCCLN-UHFFFAOYSA-N 1 2 340.408 1.959 50 30 EDEALO C[C@@H]1C[C@H]([NH2+][C@@H](C(N)=O)c2ccc(C#N)cc2)C(=O)N1c1ccccc1 ZINC000229835310 242205888 /nfs/dbraw/zinc/20/58/88/242205888.db2.gz IRKAAXHCZQGTFE-JEBQAFNWSA-N 1 2 348.406 1.868 50 30 EDEALO C[C@H](C[NH+]1CCOCC1)N1CCN([C@@H](C#N)c2ccccc2)CC1 ZINC000091514482 218015634 /nfs/dbraw/zinc/01/56/34/218015634.db2.gz MPNUKQJINVKMLY-MJGOQNOKSA-N 1 2 328.460 1.590 50 30 EDEALO CCOC(=O)c1cnn(-c2c([N+](=O)[O-])c(C)nn2C)c1/[NH+]=C\N(C)C ZINC000008618078 276446305 /nfs/dbraw/zinc/44/63/05/276446305.db2.gz QFAHRBNFJGEPDD-NVNXTCNLSA-N 1 2 349.351 1.221 50 30 EDEALO C#CC[NH+]1CCN([C@@H]2CCN(c3ccc(Cl)c(F)c3)C2=O)CC1 ZINC000096486844 442141491 /nfs/dbraw/zinc/14/14/91/442141491.db2.gz NEBPKODKOKRONI-MRXNPFEDSA-N 1 2 335.810 1.835 50 30 EDEALO CCOc1cccc(/C=[NH+]/C[C@@H]2CCN(S(C)(=O)=O)C2)c1O ZINC000133101719 528627622 /nfs/dbraw/zinc/62/76/22/528627622.db2.gz RBVRDUYKPGZZTE-SEJMYLSOSA-N 1 2 326.418 1.491 50 30 EDEALO C[C@H](C(=O)NC[C@H]1CCCO1)[NH+]1CCC(C#N)(c2ccccn2)CC1 ZINC000373858339 250247264 /nfs/dbraw/zinc/24/72/64/250247264.db2.gz GJCMEVTUDIBFAQ-HZPDHXFCSA-N 1 2 342.443 1.622 50 30 EDEALO CC(C)c1ccc(NC(=O)CO[NH+]=C(N)CN2CCOCC2)cc1 ZINC000069970033 441098361 /nfs/dbraw/zinc/09/83/61/441098361.db2.gz AFMIKPYLMPNWCF-UHFFFAOYSA-N 1 2 334.420 1.370 50 30 EDEALO N#Cc1cccc(CNC(=O)C(=O)Nc2ccc(-n3cc[nH+]c3)nc2)c1 ZINC000070954890 441129480 /nfs/dbraw/zinc/12/94/80/441129480.db2.gz WVLVSLDJHWWYIX-UHFFFAOYSA-N 1 2 346.350 1.394 50 30 EDEALO C=CCc1ccc(OC[C@H](O)C[NH+]2CCN(C(C)=O)CC2)c(OC)c1 ZINC000014200871 441178238 /nfs/dbraw/zinc/17/82/38/441178238.db2.gz QQUHADZIALIJFX-QGZVFWFLSA-N 1 2 348.443 1.328 50 30 EDEALO Cc1csc(N2CC[N@@H+](CC(=O)N[C@@](C)(C#N)C3CC3)C[C@H]2C)n1 ZINC000106840789 441377990 /nfs/dbraw/zinc/37/79/90/441377990.db2.gz KVDYZMFGJAOBDO-DYVFJYSZSA-N 1 2 347.488 1.771 50 30 EDEALO Cc1csc(N2CC[N@H+](CC(=O)N[C@@](C)(C#N)C3CC3)C[C@H]2C)n1 ZINC000106840789 441377992 /nfs/dbraw/zinc/37/79/92/441377992.db2.gz KVDYZMFGJAOBDO-DYVFJYSZSA-N 1 2 347.488 1.771 50 30 EDEALO C[C@H](C(=O)N1CCCCC1)[NH+]1CCN(c2ncccc2C#N)CC1 ZINC000078255976 441911872 /nfs/dbraw/zinc/91/18/72/441911872.db2.gz CDVYKWYRYZQXBR-OAHLLOKOSA-N 1 2 327.432 1.476 50 30 EDEALO CC(C)N1CCC[C@@H]([NH+]2CCN(c3ncccc3C#N)CC2)C1=O ZINC000095963385 441962550 /nfs/dbraw/zinc/96/25/50/441962550.db2.gz VKOCSVPXCTXKFX-MRXNPFEDSA-N 1 2 327.432 1.475 50 30 EDEALO CN(Cc1noc(C2CC2)n1)[C@@H]1CC[N@H+](C[C@@H](C#N)CCC#N)C1 ZINC000221796333 443073703 /nfs/dbraw/zinc/07/37/03/443073703.db2.gz UXXLMBBNKJFZBU-UKRRQHHQSA-N 1 2 328.420 1.897 50 30 EDEALO CN(Cc1noc(C2CC2)n1)[C@@H]1CC[N@@H+](C[C@@H](C#N)CCC#N)C1 ZINC000221796333 443073705 /nfs/dbraw/zinc/07/37/05/443073705.db2.gz UXXLMBBNKJFZBU-UKRRQHHQSA-N 1 2 328.420 1.897 50 30 EDEALO C=CC[C@H](NC(C)=O)C(=O)N1CCC[N@H+](Cc2cscn2)CC1 ZINC000069620181 441991886 /nfs/dbraw/zinc/99/18/86/441991886.db2.gz PTKQLEBRNGDRDQ-HNNXBMFYSA-N 1 2 336.461 1.258 50 30 EDEALO C=CC[C@H](NC(C)=O)C(=O)N1CCC[N@@H+](Cc2cscn2)CC1 ZINC000069620181 441991888 /nfs/dbraw/zinc/99/18/88/441991888.db2.gz PTKQLEBRNGDRDQ-HNNXBMFYSA-N 1 2 336.461 1.258 50 30 EDEALO C[C@@H](C(=O)N1CCCC1)[NH+]1CCN(Cc2cc(F)ccc2C#N)CC1 ZINC000162011880 442055610 /nfs/dbraw/zinc/05/56/10/442055610.db2.gz UVHIUSNRRUCAAG-HNNXBMFYSA-N 1 2 344.434 1.826 50 30 EDEALO CNc1cc(N2CCC[C@@H]2CNC(=O)C#Cc2ccccc2)nc[nH+]1 ZINC000176476215 442226963 /nfs/dbraw/zinc/22/69/63/442226963.db2.gz XKYOTVXAZFZBTN-MRXNPFEDSA-N 1 2 335.411 1.655 50 30 EDEALO CNc1cc(N2CCC[C@@H]2CNC(=O)C#Cc2ccccc2)[nH+]cn1 ZINC000176476215 442226965 /nfs/dbraw/zinc/22/69/65/442226965.db2.gz XKYOTVXAZFZBTN-MRXNPFEDSA-N 1 2 335.411 1.655 50 30 EDEALO C=CC[C@H](CC)NC(=O)NC[C@]1([NH+]2CCOCC2)CCSC1 ZINC000252495411 443033510 /nfs/dbraw/zinc/03/35/10/443033510.db2.gz OPXMRQUXUBHLTL-GOEBONIOSA-N 1 2 327.494 1.848 50 30 EDEALO C=CCNS(=O)(=O)c1cccc(C(=O)N2CCc3[nH]c[nH+]c3C2)c1 ZINC000585085796 486034859 /nfs/dbraw/zinc/03/48/59/486034859.db2.gz KHTQZPJUFGDXGM-UHFFFAOYSA-N 1 2 346.412 1.073 50 30 EDEALO C=CCNS(=O)(=O)c1cccc(C(=O)N2CCc3[nH+]c[nH]c3C2)c1 ZINC000585085796 486034866 /nfs/dbraw/zinc/03/48/66/486034866.db2.gz KHTQZPJUFGDXGM-UHFFFAOYSA-N 1 2 346.412 1.073 50 30 EDEALO Cc1noc([C@@H]2CCN(C(=O)N[C@@H]3CCN(c4cccc[nH+]4)C3)C2)n1 ZINC000329046245 539400834 /nfs/dbraw/zinc/40/08/34/539400834.db2.gz JMPFDJWHHRCDDA-ZIAGYGMSSA-N 1 2 342.403 1.755 50 30 EDEALO Cc1nc(C)n(C[C@H]2C[N@H+](CCOc3cccc(C#N)c3)CCO2)n1 ZINC000072253516 216083530 /nfs/dbraw/zinc/08/35/30/216083530.db2.gz GRRHQWQJGBOLLJ-GOSISDBHSA-N 1 2 341.415 1.546 50 30 EDEALO Cc1nc(C)n(C[C@H]2C[N@@H+](CCOc3cccc(C#N)c3)CCO2)n1 ZINC000072253516 216083532 /nfs/dbraw/zinc/08/35/32/216083532.db2.gz GRRHQWQJGBOLLJ-GOSISDBHSA-N 1 2 341.415 1.546 50 30 EDEALO Cc1nnc(N2CCN(C3=[NH+]CC(C)(C)S3)CC2)c(C#N)c1C ZINC000095409796 279224422 /nfs/dbraw/zinc/22/44/22/279224422.db2.gz PALAWRKZTALMJG-UHFFFAOYSA-N 1 2 330.461 1.969 50 30 EDEALO CCC(=O)NCc1cc2n(n1)CC[N@H+](Cc1cc(C#N)c(C)[nH]1)C2 ZINC000426389559 447433330 /nfs/dbraw/zinc/43/33/30/447433330.db2.gz BYAPFSVDEAAZSP-UHFFFAOYSA-N 1 2 326.404 1.433 50 30 EDEALO CCC(=O)NCc1cc2n(n1)CC[N@@H+](Cc1cc(C#N)c(C)[nH]1)C2 ZINC000426389559 447433335 /nfs/dbraw/zinc/43/33/35/447433335.db2.gz BYAPFSVDEAAZSP-UHFFFAOYSA-N 1 2 326.404 1.433 50 30 EDEALO C=CCNC(=O)[C@H](C)[NH+]1CCN(C(=O)Cc2ccc(C)cc2)CC1 ZINC000058392009 441189573 /nfs/dbraw/zinc/18/95/73/441189573.db2.gz VHLPESCKNMODPN-INIZCTEOSA-N 1 2 329.444 1.372 50 30 EDEALO C=CCNC(=O)[C@H](C)[NH2+]Cc1nnc2n1CCC[C@@H]2C(F)(F)F ZINC000089478609 441555702 /nfs/dbraw/zinc/55/57/02/441555702.db2.gz BCMPPOQGFNBJTQ-UWVGGRQHSA-N 1 2 331.342 1.498 50 30 EDEALO CC(=O)N(Cc1noc(C)n1)[C@H]1CC[N@H+](C[C@H](C#N)CCC#N)C1 ZINC000089718297 441572332 /nfs/dbraw/zinc/57/23/32/441572332.db2.gz YUXSYBFGVYAZDC-GJZGRUSLSA-N 1 2 330.392 1.244 50 30 EDEALO CC(=O)N(Cc1noc(C)n1)[C@H]1CC[N@@H+](C[C@H](C#N)CCC#N)C1 ZINC000089718297 441572334 /nfs/dbraw/zinc/57/23/34/441572334.db2.gz YUXSYBFGVYAZDC-GJZGRUSLSA-N 1 2 330.392 1.244 50 30 EDEALO C=CCCO[C@@H](C)C(=O)NC[C@@H]1C[N@H+](Cc2ccccc2)CCO1 ZINC000069320987 441918718 /nfs/dbraw/zinc/91/87/18/441918718.db2.gz LGZIBRIAAPGFGU-FUHWJXTLSA-N 1 2 332.444 1.985 50 30 EDEALO C=CCCO[C@@H](C)C(=O)NC[C@@H]1C[N@@H+](Cc2ccccc2)CCO1 ZINC000069320987 441918719 /nfs/dbraw/zinc/91/87/19/441918719.db2.gz LGZIBRIAAPGFGU-FUHWJXTLSA-N 1 2 332.444 1.985 50 30 EDEALO Cc1noc([C@H]2CCCN(c3[nH+]cnc4c3cnn4CCC#N)C2)n1 ZINC000097200403 442182982 /nfs/dbraw/zinc/18/29/82/442182982.db2.gz VFDWGRNJHVFLQM-LBPRGKRZSA-N 1 2 338.375 1.815 50 30 EDEALO CCn1cc[nH+]c1/C=C\C(=O)OCC(=O)N(CCC#N)CCC#N ZINC000222316992 443076526 /nfs/dbraw/zinc/07/65/26/443076526.db2.gz GUXFFLQFWZNSPG-WAYWQWQTSA-N 1 2 329.360 1.115 50 30 EDEALO Cc1noc([C@@H]2CCN(C(=O)NC[C@@H]3CCCn4cc[nH+]c43)C2)n1 ZINC000328972884 444430174 /nfs/dbraw/zinc/43/01/74/444430174.db2.gz BXSUARINUXLYPX-QWHCGFSZSA-N 1 2 330.392 1.855 50 30 EDEALO C=CCNC(=O)C[NH+]1CCN(Cc2csc(C(C)(C)C)n2)CC1 ZINC000029710607 518890290 /nfs/dbraw/zinc/89/02/90/518890290.db2.gz QZDHESISJJMCLV-UHFFFAOYSA-N 1 2 336.505 1.860 50 30 EDEALO C=C(Br)CNC(=O)N1CC[NH+](Cc2ccccn2)CC1 ZINC000159712570 526429453 /nfs/dbraw/zinc/42/94/53/526429453.db2.gz CUXVGFYZAHETKB-UHFFFAOYSA-N 1 2 339.237 1.817 50 30 EDEALO Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)NCCCn1cc[nH+]c1 ZINC000052817806 214146453 /nfs/dbraw/zinc/14/64/53/214146453.db2.gz JWCXJTZWGSCTNG-UHFFFAOYSA-N 1 2 327.388 1.199 50 30 EDEALO CC(C)(CNC(=O)/C=C/c1cccc(C#N)c1)[NH+]1CCS(=O)CC1 ZINC000072284853 216114501 /nfs/dbraw/zinc/11/45/01/216114501.db2.gz UEAUQLGEQXDIRL-VOTSOKGWSA-N 1 2 345.468 1.531 50 30 EDEALO CC(C)N(Cc1ccc(C#N)cc1)C(=O)[C@H](C)[NH+]1CCN(C)CC1 ZINC000097374731 219018013 /nfs/dbraw/zinc/01/80/13/219018013.db2.gz JCNRIENMLIZFNG-INIZCTEOSA-N 1 2 328.460 1.931 50 30 EDEALO N#Cc1ccc(/C=C2/NC(=S)N(CCCn3cc[nH+]c3)C2=O)cc1 ZINC000000481635 440827020 /nfs/dbraw/zinc/82/70/20/440827020.db2.gz HFGGCZHJOIVDRT-XNTDXEJSSA-N 1 2 337.408 1.903 50 30 EDEALO C[C@H](C(N)=NOCC(=O)NCCc1ccc(Cl)cc1)n1cc[nH+]c1 ZINC000072286203 441221373 /nfs/dbraw/zinc/22/13/73/441221373.db2.gz BCAWFHWTVLWLSC-GFCCVEGCSA-N 1 2 349.822 1.745 50 30 EDEALO C[C@H](Oc1cccc(C#N)c1)C(=O)N1C[C@@H](C)[C@@H]([NH+]2CCOCC2)C1 ZINC000107057710 441398576 /nfs/dbraw/zinc/39/85/76/441398576.db2.gz BDTIQTYARGYGIF-VKJFTORMSA-N 1 2 343.427 1.505 50 30 EDEALO C=CCN(C(=O)Cc1c[nH+]c2c(C)cccn12)[C@H]1CCS(=O)(=O)C1 ZINC000065372213 441419843 /nfs/dbraw/zinc/41/98/43/441419843.db2.gz OJCWEJYGCBZZMH-AWEZNQCLSA-N 1 2 347.440 1.387 50 30 EDEALO CC(=O)N1CC[NH+]([C@@H]2CN(Cc3cc(C#N)ccc3F)C[C@H]2C)CC1 ZINC000107058147 441400166 /nfs/dbraw/zinc/40/01/66/441400166.db2.gz AAOBDRVPHBQHBX-AUUYWEPGSA-N 1 2 344.434 1.682 50 30 EDEALO N#Cc1cccc(C(=O)NC[C@@]2([NH+]3CCOCC3)CCSC2)c1 ZINC000031943051 441541956 /nfs/dbraw/zinc/54/19/56/441541956.db2.gz XXIGFQAUENMVHR-KRWDZBQOSA-N 1 2 331.441 1.496 50 30 EDEALO CCCN(CCC)S(=O)(=O)N1CC[NH+]([C@H]2CC[C@H](C#N)C2)CC1 ZINC000330453563 444986928 /nfs/dbraw/zinc/98/69/28/444986928.db2.gz LKEQPWJREBGVFO-HOTGVXAUSA-N 1 2 342.509 1.663 50 30 EDEALO Cn1cc(C[N@@H+]2CCCN(C(=O)c3sccc3C#N)CC2)cn1 ZINC000075602025 441538641 /nfs/dbraw/zinc/53/86/41/441538641.db2.gz SWFNXMNBUMIQRB-UHFFFAOYSA-N 1 2 329.429 1.701 50 30 EDEALO Cn1cc(C[N@H+]2CCCN(C(=O)c3sccc3C#N)CC2)cn1 ZINC000075602025 441538642 /nfs/dbraw/zinc/53/86/42/441538642.db2.gz SWFNXMNBUMIQRB-UHFFFAOYSA-N 1 2 329.429 1.701 50 30 EDEALO Cc1ccc(C(N)=[NH+]OCc2ccc(S(=O)(=O)N(C)C)o2)cc1 ZINC000054179592 441562560 /nfs/dbraw/zinc/56/25/60/441562560.db2.gz VGFIPDCRWPPZEZ-UHFFFAOYSA-N 1 2 337.401 1.675 50 30 EDEALO Cn1ncc2c1nc[nH+]c2N1CCN(C(=O)C2(C#N)CCCC2)CC1 ZINC000042061468 441700673 /nfs/dbraw/zinc/70/06/73/441700673.db2.gz KESKQTRFRAFDEZ-UHFFFAOYSA-N 1 2 339.403 1.096 50 30 EDEALO C[C@@H]1COCC[N@@H+]1CC(=O)N1CCN([C@@H](C#N)c2cccs2)CC1 ZINC000095986407 441970737 /nfs/dbraw/zinc/97/07/37/441970737.db2.gz WVKRMJBQHXWZEV-CABCVRRESA-N 1 2 348.472 1.178 50 30 EDEALO C[C@@H]1COCC[N@H+]1CC(=O)N1CCN([C@@H](C#N)c2cccs2)CC1 ZINC000095986407 441970745 /nfs/dbraw/zinc/97/07/45/441970745.db2.gz WVKRMJBQHXWZEV-CABCVRRESA-N 1 2 348.472 1.178 50 30 EDEALO Cc1cnn(C[C@@H]2C[N@H+](CCOc3ccccc3C#N)CCO2)c1 ZINC000069451626 441938654 /nfs/dbraw/zinc/93/86/54/441938654.db2.gz LURLTDWRRKYVTD-KRWDZBQOSA-N 1 2 326.400 1.843 50 30 EDEALO Cc1cnn(C[C@@H]2C[N@@H+](CCOc3ccccc3C#N)CCO2)c1 ZINC000069451626 441938656 /nfs/dbraw/zinc/93/86/56/441938656.db2.gz LURLTDWRRKYVTD-KRWDZBQOSA-N 1 2 326.400 1.843 50 30 EDEALO Cn1cc[nH+]c1CN1CCCN(C(=O)c2cccc(CC#N)c2)CC1 ZINC000069895585 442068677 /nfs/dbraw/zinc/06/86/77/442068677.db2.gz ANDUFZVBMZSQMI-UHFFFAOYSA-N 1 2 337.427 1.834 50 30 EDEALO C#CC[C@@H](CC)NC(=O)N1CC[NH+]([C@H](C)C(=O)N2CCCC2)CC1 ZINC000087124011 217714103 /nfs/dbraw/zinc/71/41/03/217714103.db2.gz ZLHSVSDXZCVYSZ-HZPDHXFCSA-N 1 2 334.464 1.126 50 30 EDEALO C[C@@H](C[NH+]1CCOCC1)N1CCN([C@H](C#N)c2ccccc2)CC1 ZINC000091514483 218015752 /nfs/dbraw/zinc/01/57/52/218015752.db2.gz MPNUKQJINVKMLY-PKOBYXMFSA-N 1 2 328.460 1.590 50 30 EDEALO Cn1c(Cn2cc[nH+]c2)nnc1[C@@H]1CCCN(c2cccc(C#N)n2)C1 ZINC000095365768 218297940 /nfs/dbraw/zinc/29/79/40/218297940.db2.gz OYWXYNSTALFRAY-CQSZACIVSA-N 1 2 348.414 1.711 50 30 EDEALO CCNC(=O)C[NH+]1CCN(c2ccc(C#N)cc2C(F)(F)F)CC1 ZINC000069895555 276257911 /nfs/dbraw/zinc/25/79/11/276257911.db2.gz FNSZJABKKCOEEN-UHFFFAOYSA-N 1 2 340.349 1.835 50 30 EDEALO Cc1nnc(NC[C@]2([NH+]3CCOCC3)CCSC2)c(C#N)c1C ZINC000029625717 441466217 /nfs/dbraw/zinc/46/62/17/441466217.db2.gz KUOZLDVEZUTAEV-MRXNPFEDSA-N 1 2 333.461 1.585 50 30 EDEALO Cc1nn(CCC#N)c(C)c1CCC(=O)N[C@@H]1CCc2[nH+]ccn2C1 ZINC000075572955 441534342 /nfs/dbraw/zinc/53/43/42/441534342.db2.gz IFQNJXDSFNZIIP-OAHLLOKOSA-N 1 2 340.431 1.674 50 30 EDEALO COC(=O)[C@@H]1C[C@H]2CCCC[C@@H]2[N@@H+]1CC(=O)NC1(C#N)CCCC1 ZINC000041624675 441664773 /nfs/dbraw/zinc/66/47/73/441664773.db2.gz AWZVCUNCUJIMPZ-ILXRZTDVSA-N 1 2 333.432 1.745 50 30 EDEALO COC(=O)[C@@H]1C[C@H]2CCCC[C@@H]2[N@H+]1CC(=O)NC1(C#N)CCCC1 ZINC000041624675 441664775 /nfs/dbraw/zinc/66/47/75/441664775.db2.gz AWZVCUNCUJIMPZ-ILXRZTDVSA-N 1 2 333.432 1.745 50 30 EDEALO CN(CCC#N)C(=O)C[N@H+](C)[C@H]1CCN(c2ccccc2Cl)C1=O ZINC000069776266 442038122 /nfs/dbraw/zinc/03/81/22/442038122.db2.gz WKRBCJNMTWULRD-HNNXBMFYSA-N 1 2 348.834 1.749 50 30 EDEALO CN(CCC#N)C(=O)C[N@@H+](C)[C@H]1CCN(c2ccccc2Cl)C1=O ZINC000069776266 442038126 /nfs/dbraw/zinc/03/81/26/442038126.db2.gz WKRBCJNMTWULRD-HNNXBMFYSA-N 1 2 348.834 1.749 50 30 EDEALO C[C@@H](C(=O)N(C)CCC#N)N1CC[NH+]([C@@H](C)c2cccnc2)CC1 ZINC000096424330 442123764 /nfs/dbraw/zinc/12/37/64/442123764.db2.gz YHAAGDUUQWHRPC-HOTGVXAUSA-N 1 2 329.448 1.521 50 30 EDEALO C[C@@H](C(=O)N(C)CCC#N)[NH+]1CCN([C@@H](C)c2cccnc2)CC1 ZINC000096424330 442123767 /nfs/dbraw/zinc/12/37/67/442123767.db2.gz YHAAGDUUQWHRPC-HOTGVXAUSA-N 1 2 329.448 1.521 50 30 EDEALO COc1cc[nH+]c(CN2CCN(c3ccc(C#N)nc3)CC2)c1OC ZINC000252495561 443033480 /nfs/dbraw/zinc/03/34/80/443033480.db2.gz OTQIQPQWSXPPAC-UHFFFAOYSA-N 1 2 339.399 1.688 50 30 EDEALO COc1ccnc(C[NH+]2CCN(c3ccc(C#N)nc3)CC2)c1OC ZINC000252495561 443033485 /nfs/dbraw/zinc/03/34/85/443033485.db2.gz OTQIQPQWSXPPAC-UHFFFAOYSA-N 1 2 339.399 1.688 50 30 EDEALO COc1ccc(NC(=O)CO[NH+]=C(N)c2ccccc2)c(OC)c1 ZINC000005295718 524499654 /nfs/dbraw/zinc/49/96/54/524499654.db2.gz NJUXJOWDMBYENN-UHFFFAOYSA-N 1 2 329.356 1.979 50 30 EDEALO C[C@H](Oc1ccc(C#N)cc1)C(=O)NCC(C)(C)[NH+]1CCOCC1 ZINC000036733073 213114355 /nfs/dbraw/zinc/11/43/55/213114355.db2.gz DAOUZGXATFQBCT-AWEZNQCLSA-N 1 2 331.416 1.553 50 30 EDEALO Cc1nc(C)n(C[C@H]2C[N@H+](CCOc3ccccc3C#N)CCO2)n1 ZINC000072253528 216084064 /nfs/dbraw/zinc/08/40/64/216084064.db2.gz LCLYMFDSBQTTDN-QGZVFWFLSA-N 1 2 341.415 1.546 50 30 EDEALO Cc1nc(C)n(C[C@H]2C[N@@H+](CCOc3ccccc3C#N)CCO2)n1 ZINC000072253528 216084065 /nfs/dbraw/zinc/08/40/65/216084065.db2.gz LCLYMFDSBQTTDN-QGZVFWFLSA-N 1 2 341.415 1.546 50 30 EDEALO CC(=O)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@H]1c1ccccc1 ZINC000000077671 440795974 /nfs/dbraw/zinc/79/59/74/440795974.db2.gz MZOLDEHBXPEMDT-KRWDZBQOSA-N 1 2 344.411 1.693 50 30 EDEALO COc1ccccc1OCc1nc(C#N)c(N2CC[NH+](C)CC2)o1 ZINC000000108421 440798571 /nfs/dbraw/zinc/79/85/71/440798571.db2.gz XLNRQCAXOQGFGD-UHFFFAOYSA-N 1 2 328.372 1.886 50 30 EDEALO CS(=O)(=O)N1CCc2cc(-c3csc(NC(N)=[NH2+])n3)ccc21 ZINC000006200504 440984478 /nfs/dbraw/zinc/98/44/78/440984478.db2.gz YPYNYPBAWFRANL-UHFFFAOYSA-N 1 2 337.430 1.037 50 30 EDEALO C=CCNC(=O)[C@@H](C)[NH+]1CCN(C(=O)Cc2ccccc2C)CC1 ZINC000065605231 441468320 /nfs/dbraw/zinc/46/83/20/441468320.db2.gz HGSPCFNNKUVCSQ-MRXNPFEDSA-N 1 2 329.444 1.372 50 30 EDEALO CC[C@](C)(CNS(=O)(=O)c1ccc(C#N)cc1)[NH+]1CCOCC1 ZINC000030425462 441492691 /nfs/dbraw/zinc/49/26/91/441492691.db2.gz LQLNQZSDQLWIEZ-MRXNPFEDSA-N 1 2 337.445 1.337 50 30 EDEALO N#Cc1ccc(Cl)cc1N1CC[NH+](CC(=O)N2CCCC2)CC1 ZINC000069660722 442004397 /nfs/dbraw/zinc/00/43/97/442004397.db2.gz OOAMIJFLRSVTSW-UHFFFAOYSA-N 1 2 332.835 1.956 50 30 EDEALO C#CC[NH+]1CCN([C@H]2CCN(c3ccc(Cl)c(F)c3)C2=O)CC1 ZINC000096486845 442141873 /nfs/dbraw/zinc/14/18/73/442141873.db2.gz NEBPKODKOKRONI-INIZCTEOSA-N 1 2 335.810 1.835 50 30 EDEALO CCc1nn(C)cc1C[NH2+][C@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1C#N ZINC000097049754 442160091 /nfs/dbraw/zinc/16/00/91/442160091.db2.gz FWQBQLHODHGCQX-WFASDCNBSA-N 1 2 333.436 1.831 50 30 EDEALO C[C@@H]1C[C@@H]([NH2+][C@@H](C(N)=O)c2ccc(C#N)cc2)C(=O)N1c1ccccc1 ZINC000229835299 443131380 /nfs/dbraw/zinc/13/13/80/443131380.db2.gz IRKAAXHCZQGTFE-FSPWUOQZSA-N 1 2 348.406 1.868 50 30 EDEALO C[C@H](C(=O)N1CCC(C)CC1)[NH+]1CCN(c2cc(C#N)ccn2)CC1 ZINC000029445410 441459817 /nfs/dbraw/zinc/45/98/17/441459817.db2.gz WKIYJUYGUBXHSJ-MRXNPFEDSA-N 1 2 341.459 1.722 50 30 EDEALO C=CC[N@H+](CCc1nc(-c2ccccc2)no1)[C@H]1CCS(=O)(=O)C1 ZINC000077284345 441746004 /nfs/dbraw/zinc/74/60/04/441746004.db2.gz YTBMPSYEDMKSJY-HNNXBMFYSA-N 1 2 347.440 1.954 50 30 EDEALO C=CC[N@@H+](CCc1nc(-c2ccccc2)no1)[C@H]1CCS(=O)(=O)C1 ZINC000077284345 441746010 /nfs/dbraw/zinc/74/60/10/441746010.db2.gz YTBMPSYEDMKSJY-HNNXBMFYSA-N 1 2 347.440 1.954 50 30 EDEALO C=CCN1CC(=O)N([C@H](c2[nH+]ccn2C)c2ccccc2OC)C1=O ZINC000170613720 442237049 /nfs/dbraw/zinc/23/70/49/442237049.db2.gz ZWFYPDUKOKYXMP-INIZCTEOSA-N 1 2 340.383 1.968 50 30 EDEALO C=CCOc1ccccc1CNC(=O)N1CC[C@H]2OCC[N@@H+](C)[C@@H]2C1 ZINC000332472854 444516281 /nfs/dbraw/zinc/51/62/81/444516281.db2.gz UBCNFNMSOLEDIO-SJLPKXTDSA-N 1 2 345.443 1.866 50 30 EDEALO C=CCOc1ccccc1CNC(=O)N1CC[C@H]2OCC[N@H+](C)[C@@H]2C1 ZINC000332472854 444516284 /nfs/dbraw/zinc/51/62/84/444516284.db2.gz UBCNFNMSOLEDIO-SJLPKXTDSA-N 1 2 345.443 1.866 50 30 EDEALO N#CC1(NC(=O)C[N@H+]2CCOC[C@@H]2[C@@H]2CCC[C@H]2O)CCCCC1 ZINC000408042920 447623151 /nfs/dbraw/zinc/62/31/51/447623151.db2.gz NHHKXHIKVFLFCI-ARFHVFGLSA-N 1 2 335.448 1.191 50 30 EDEALO N#CC1(NC(=O)C[N@@H+]2CCOC[C@@H]2[C@@H]2CCC[C@H]2O)CCCCC1 ZINC000408042920 447623155 /nfs/dbraw/zinc/62/31/55/447623155.db2.gz NHHKXHIKVFLFCI-ARFHVFGLSA-N 1 2 335.448 1.191 50 30 EDEALO Cc1cc(C)c(C#N)c(N2CC[NH+]([C@@H](C(N)=O)c3ccccc3)CC2)n1 ZINC000023617194 485956228 /nfs/dbraw/zinc/95/62/28/485956228.db2.gz VLZMURUMVMSWSD-GOSISDBHSA-N 1 2 349.438 1.919 50 30 EDEALO C=CCc1ccc(OC[C@@H](O)C[NH+]2CCN(C(C)=O)CC2)c(OC)c1 ZINC000014200870 519139082 /nfs/dbraw/zinc/13/90/82/519139082.db2.gz QQUHADZIALIJFX-KRWDZBQOSA-N 1 2 348.443 1.328 50 30 EDEALO C[N@@H+]1CCc2ncnc(N3CCN(c4ccc(C#N)cn4)CC3)c2C1 ZINC000065475467 277189575 /nfs/dbraw/zinc/18/95/75/277189575.db2.gz YVICARWBGRZLND-UHFFFAOYSA-N 1 2 335.415 1.058 50 30 EDEALO C[N@H+]1CCc2ncnc(N3CCN(c4ccc(C#N)cn4)CC3)c2C1 ZINC000065475467 277189578 /nfs/dbraw/zinc/18/95/78/277189578.db2.gz YVICARWBGRZLND-UHFFFAOYSA-N 1 2 335.415 1.058 50 30 EDEALO C[N@@H+]1CCO[C@@H](C(=O)Nc2n[nH]c(-c3ccc4c(c3)CCC4)n2)C1 ZINC000085524236 441445363 /nfs/dbraw/zinc/44/53/63/441445363.db2.gz IPMIIMGMZRHYHU-CQSZACIVSA-N 1 2 327.388 1.879 50 30 EDEALO C[N@H+]1CCO[C@@H](C(=O)Nc2n[nH]c(-c3ccc4c(c3)CCC4)n2)C1 ZINC000085524236 441445367 /nfs/dbraw/zinc/44/53/67/441445367.db2.gz IPMIIMGMZRHYHU-CQSZACIVSA-N 1 2 327.388 1.879 50 30 EDEALO CC(=O)N1CC[NH+]([C@@H]2CN(Cc3ccccc3C#N)C[C@@H]2C)CC1 ZINC000107141870 441401229 /nfs/dbraw/zinc/40/12/29/441401229.db2.gz BCOZRICNIQOZFF-HNAYVOBHSA-N 1 2 326.444 1.543 50 30 EDEALO COc1ccc([C@H](O)CNc2[nH+]cnc3c2cnn3CCC#N)cc1 ZINC000065540438 441455344 /nfs/dbraw/zinc/45/53/44/441455344.db2.gz OBZFLPFVNFTEKU-OAHLLOKOSA-N 1 2 338.371 1.894 50 30 EDEALO CCc1cc(=O)[nH]c(C[N@@H+]2CCCN(c3ncccc3C#N)CC2)n1 ZINC000089282863 441535083 /nfs/dbraw/zinc/53/50/83/441535083.db2.gz LRIZDXUXXIDOPF-UHFFFAOYSA-N 1 2 338.415 1.311 50 30 EDEALO CCc1cc(=O)[nH]c(C[N@H+]2CCCN(c3ncccc3C#N)CC2)n1 ZINC000089282863 441535085 /nfs/dbraw/zinc/53/50/85/441535085.db2.gz LRIZDXUXXIDOPF-UHFFFAOYSA-N 1 2 338.415 1.311 50 30 EDEALO N#Cc1c(F)cccc1N1CCN(C(=O)NCCn2cc[nH+]c2)CC1 ZINC000043311286 441833503 /nfs/dbraw/zinc/83/35/03/441833503.db2.gz QCUYFKDAXUNFQY-UHFFFAOYSA-N 1 2 342.378 1.426 50 30 EDEALO N#CCCN(CC[NH+]1CCOCC1)Cc1ccc(-n2cccn2)cc1 ZINC000078719926 441965783 /nfs/dbraw/zinc/96/57/83/441965783.db2.gz ICYHECRGNMALIW-UHFFFAOYSA-N 1 2 339.443 1.920 50 30 EDEALO N#CCC[N@H+](CCN1CCOCC1)Cc1ccc(-n2cccn2)cc1 ZINC000078719926 441965787 /nfs/dbraw/zinc/96/57/87/441965787.db2.gz ICYHECRGNMALIW-UHFFFAOYSA-N 1 2 339.443 1.920 50 30 EDEALO N#CCC[N@@H+](CCN1CCOCC1)Cc1ccc(-n2cccn2)cc1 ZINC000078719926 441965789 /nfs/dbraw/zinc/96/57/89/441965789.db2.gz ICYHECRGNMALIW-UHFFFAOYSA-N 1 2 339.443 1.920 50 30 EDEALO CC(C)(CNC(=O)/C=C\c1cccc(C#N)c1)[NH+]1CCS(=O)CC1 ZINC000096035029 441982171 /nfs/dbraw/zinc/98/21/71/441982171.db2.gz UEAUQLGEQXDIRL-SREVYHEPSA-N 1 2 345.468 1.531 50 30 EDEALO C=CC[NH+](CC=C)CC(=O)Nc1cc(-n2cnnn2)ccc1Cl ZINC000096473632 442138823 /nfs/dbraw/zinc/13/88/23/442138823.db2.gz VYCKQHUDFYYYTM-UHFFFAOYSA-N 1 2 332.795 1.928 50 30 EDEALO C[C@H](C#N)CN(C)C(=O)NCc1ccc(N2CCO[C@@H](C)C2)[nH+]c1 ZINC000229808507 443129712 /nfs/dbraw/zinc/12/97/12/443129712.db2.gz GSWKBFTVBXYOJJ-KGLIPLIRSA-N 1 2 331.420 1.608 50 30 EDEALO CC1(C)CC[C@@H](CO)[N@H+](CCS(=O)(=O)c2ccc(C#N)cc2)C1 ZINC000598648634 449517651 /nfs/dbraw/zinc/51/76/51/449517651.db2.gz QNRWKMLEZWUORG-HNNXBMFYSA-N 1 2 336.457 1.815 50 30 EDEALO CC1(C)CC[C@@H](CO)[N@@H+](CCS(=O)(=O)c2ccc(C#N)cc2)C1 ZINC000598648634 449517657 /nfs/dbraw/zinc/51/76/57/449517657.db2.gz QNRWKMLEZWUORG-HNNXBMFYSA-N 1 2 336.457 1.815 50 30 EDEALO C=C(C)C[N@@H+](CC)Cc1cnc(S(C)(=O)=O)n1C[C@H]1CCCO1 ZINC000055358482 214311951 /nfs/dbraw/zinc/31/19/51/214311951.db2.gz UGOCSYOIGILIJD-OAHLLOKOSA-N 1 2 341.477 1.864 50 30 EDEALO C=C(C)C[N@H+](CC)Cc1cnc(S(C)(=O)=O)n1C[C@H]1CCCO1 ZINC000055358482 214311952 /nfs/dbraw/zinc/31/19/52/214311952.db2.gz UGOCSYOIGILIJD-OAHLLOKOSA-N 1 2 341.477 1.864 50 30 EDEALO Cc1nc(N2CCN(C(=O)NCc3cccc(C#N)c3)CC2)cc[nH+]1 ZINC000097376471 219019201 /nfs/dbraw/zinc/01/92/01/219019201.db2.gz MBWQOEPQBUWSOA-UHFFFAOYSA-N 1 2 336.399 1.689 50 30 EDEALO C[C@H]1C[C@H](C)CN(C(=O)C[NH+]2CCN(c3ncccc3C#N)CC2)C1 ZINC000052721484 132185380 /nfs/dbraw/zinc/18/53/80/132185380.db2.gz DOALTZXIPLBXHQ-HOTGVXAUSA-N 1 2 341.459 1.580 50 30 EDEALO COc1ccc(C=CC(=O)ONC(=[NH2+])c2cccnc2)cc1OC ZINC000005996008 440978110 /nfs/dbraw/zinc/97/81/10/440978110.db2.gz YLFIAEGQZGQKHO-SOFGYWHQSA-N 1 2 327.340 1.976 50 30 EDEALO N#Cc1ccsc1NC(=O)C[N@@H+]1CCCC[C@@H]1Cn1cncn1 ZINC000071876163 441180489 /nfs/dbraw/zinc/18/04/89/441180489.db2.gz LNQPIIFABDSWOO-CYBMUJFWSA-N 1 2 330.417 1.704 50 30 EDEALO N#Cc1ccsc1NC(=O)C[N@H+]1CCCC[C@@H]1Cn1cncn1 ZINC000071876163 441180491 /nfs/dbraw/zinc/18/04/91/441180491.db2.gz LNQPIIFABDSWOO-CYBMUJFWSA-N 1 2 330.417 1.704 50 30 EDEALO C=CCNC(=O)C[N@H+]1CCN(c2ccc(C(=O)OC)cc2)C[C@H]1C ZINC000065605246 441468120 /nfs/dbraw/zinc/46/81/20/441468120.db2.gz ZLVOSFUAWKYFQA-CQSZACIVSA-N 1 2 331.416 1.286 50 30 EDEALO C=CCNC(=O)C[N@@H+]1CCN(c2ccc(C(=O)OC)cc2)C[C@H]1C ZINC000065605246 441468125 /nfs/dbraw/zinc/46/81/25/441468125.db2.gz ZLVOSFUAWKYFQA-CQSZACIVSA-N 1 2 331.416 1.286 50 30 EDEALO C#CCNC(=O)C[N@@H+](C)[C@@H]1c2cc(Cl)cc(Cl)c2C[C@@H]1O ZINC000052638636 441465732 /nfs/dbraw/zinc/46/57/32/441465732.db2.gz JOXRNOITLJRPKB-DZGCQCFKSA-N 1 2 327.211 1.633 50 30 EDEALO C#CCNC(=O)C[N@H+](C)[C@@H]1c2cc(Cl)cc(Cl)c2C[C@@H]1O ZINC000052638636 441465734 /nfs/dbraw/zinc/46/57/34/441465734.db2.gz JOXRNOITLJRPKB-DZGCQCFKSA-N 1 2 327.211 1.633 50 30 EDEALO C=CCc1cc(C(=O)N[C@H](C)C[NH+]2CCOCC2)cc(OC)c1OC ZINC000032931051 441579080 /nfs/dbraw/zinc/57/90/80/441579080.db2.gz CQIIQMNSPYOQQL-CQSZACIVSA-N 1 2 348.443 1.883 50 30 EDEALO N#Cc1ccc(CN2CC[C@H](Nc3nc[nH+]c(N)c3Cl)C2=O)cc1 ZINC000225492311 443107893 /nfs/dbraw/zinc/10/78/93/443107893.db2.gz BDIVNFIPPDUBFL-LBPRGKRZSA-N 1 2 342.790 1.797 50 30 EDEALO N#Cc1ccc(CN2CC[C@H](Nc3[nH+]cnc(N)c3Cl)C2=O)cc1 ZINC000225492311 443107897 /nfs/dbraw/zinc/10/78/97/443107897.db2.gz BDIVNFIPPDUBFL-LBPRGKRZSA-N 1 2 342.790 1.797 50 30 EDEALO N#Cc1cccc(C(=O)N2CCC([N@H+]3CC(F)(F)C[C@H]3CO)CC2)c1 ZINC000257183751 443118152 /nfs/dbraw/zinc/11/81/52/443118152.db2.gz HWTWIMVZTXEPEU-INIZCTEOSA-N 1 2 349.381 1.865 50 30 EDEALO N#Cc1cccc(C(=O)N2CCC([N@@H+]3CC(F)(F)C[C@H]3CO)CC2)c1 ZINC000257183751 443118156 /nfs/dbraw/zinc/11/81/56/443118156.db2.gz HWTWIMVZTXEPEU-INIZCTEOSA-N 1 2 349.381 1.865 50 30 EDEALO Cc1cn2c([nH+]1)CC[C@H](NS(=O)(=O)c1ccc(F)c(C#N)c1)C2 ZINC000084257836 486253031 /nfs/dbraw/zinc/25/30/31/486253031.db2.gz XHZHMAZMYXOZON-LBPRGKRZSA-N 1 2 334.376 1.496 50 30 EDEALO C[C@](C#N)(NC(=O)CN1CC[NH+](Cc2ccccc2F)CC1)C1CC1 ZINC000021866998 525135857 /nfs/dbraw/zinc/13/58/57/525135857.db2.gz LCAKOKSJTSXDSL-LJQANCHMSA-N 1 2 344.434 1.752 50 30 EDEALO N#CCCN(Cc1cccnc1)C(=S)NCC[NH+]1CCOCC1 ZINC000012564634 526457352 /nfs/dbraw/zinc/45/73/52/526457352.db2.gz ZMIZALGGSOAIEX-UHFFFAOYSA-N 1 2 333.461 1.004 50 30 EDEALO N#CCc1ccc(OC[C@@H](O)C[NH+]2CCN(C(=O)C3CC3)CC2)cc1 ZINC000065532159 526486050 /nfs/dbraw/zinc/48/60/50/526486050.db2.gz JHOGNLVUBMEETA-KRWDZBQOSA-N 1 2 343.427 1.047 50 30 EDEALO COc1cccc(C(=O)N2CC[NH+](Cc3cc(C#N)n(C)c3)CC2)c1 ZINC000072163318 216051079 /nfs/dbraw/zinc/05/10/79/216051079.db2.gz VEZDNKUGYDVMHO-UHFFFAOYSA-N 1 2 338.411 1.863 50 30 EDEALO C[C@@H](C(=O)NC1(C#N)CCCCC1)[NH+]1CCN(Cc2ccon2)CC1 ZINC000072304904 216143396 /nfs/dbraw/zinc/14/33/96/216143396.db2.gz FKLOAIRZXDYRDN-HNNXBMFYSA-N 1 2 345.447 1.523 50 30 EDEALO CCc1cccc(CC)c1NC(=O)CO[NH+]=C(N)CN1CCOCC1 ZINC000069973734 441099355 /nfs/dbraw/zinc/09/93/55/441099355.db2.gz NKFIFDGJJLANBA-UHFFFAOYSA-N 1 2 348.447 1.371 50 30 EDEALO C=CCNC(=O)[C@@H](C)[NH+]1CCN(C(=O)Cc2ccccc2Cl)CC1 ZINC000058325290 441179286 /nfs/dbraw/zinc/17/92/86/441179286.db2.gz AUFVWQYGKQGWDZ-CQSZACIVSA-N 1 2 349.862 1.717 50 30 EDEALO C=CCN1C(=O)NC(=O)C(=C(C)Nc2ccc([NH+](C)C)cc2)C1=O ZINC000018206398 441249746 /nfs/dbraw/zinc/24/97/46/441249746.db2.gz ZEVBUWAAEZLNGI-KAMYIIQDSA-N 1 2 328.372 1.703 50 30 EDEALO C#CCC[NH+]1CCN(C(=O)c2ncccc2OCC(F)(F)F)CC1 ZINC000084183413 441385180 /nfs/dbraw/zinc/38/51/80/441385180.db2.gz PVRZQABEDMXDRQ-UHFFFAOYSA-N 1 2 341.333 1.804 50 30 EDEALO N#Cc1ccnc(N2CC[NH+](Cc3nc(N)c4ccccc4n3)CC2)c1 ZINC000025941121 441361115 /nfs/dbraw/zinc/36/11/15/441361115.db2.gz QIPDNFDKIVIVRI-UHFFFAOYSA-N 1 2 345.410 1.801 50 30 EDEALO CCc1nnc([C@@H]2C[N@H+](CCOc3ccc(C#N)cc3)CCO2)[nH]1 ZINC000078892534 441986403 /nfs/dbraw/zinc/98/64/03/441986403.db2.gz VPULZTOZGPZVES-HNNXBMFYSA-N 1 2 327.388 1.691 50 30 EDEALO CCc1nnc([C@@H]2C[N@@H+](CCOc3ccc(C#N)cc3)CCO2)[nH]1 ZINC000078892534 441986409 /nfs/dbraw/zinc/98/64/09/441986409.db2.gz VPULZTOZGPZVES-HNNXBMFYSA-N 1 2 327.388 1.691 50 30 EDEALO CC(C)[C@@](C)(C#N)NC(=O)C[N@H+](C)[C@@H]1CCN(c2ccccc2)C1=O ZINC000069819424 442049941 /nfs/dbraw/zinc/04/99/41/442049941.db2.gz JVFWGFQRSALYTJ-VQIMIIECSA-N 1 2 342.443 1.778 50 30 EDEALO CC(C)[C@@](C)(C#N)NC(=O)C[N@@H+](C)[C@@H]1CCN(c2ccccc2)C1=O ZINC000069819424 442049948 /nfs/dbraw/zinc/04/99/48/442049948.db2.gz JVFWGFQRSALYTJ-VQIMIIECSA-N 1 2 342.443 1.778 50 30 EDEALO Cn1cc[nH+]c1[C@@H]1CCN(C(=O)N[C@@H]2CC(=O)N(C(C)(C)C)C2)C1 ZINC000328776484 444348428 /nfs/dbraw/zinc/34/84/28/444348428.db2.gz CQGSZHQKLZALCA-CHWSQXEVSA-N 1 2 333.436 1.523 50 30 EDEALO CCn1ncnc1C[N@@H+]1CC[C@@H](CNC(=O)c2ccccc2C#N)C1 ZINC000067460124 215149647 /nfs/dbraw/zinc/14/96/47/215149647.db2.gz WXISXMKCEOQYJV-AWEZNQCLSA-N 1 2 338.415 1.422 50 30 EDEALO CCn1ncnc1C[N@H+]1CC[C@@H](CNC(=O)c2ccccc2C#N)C1 ZINC000067460124 215149651 /nfs/dbraw/zinc/14/96/51/215149651.db2.gz WXISXMKCEOQYJV-AWEZNQCLSA-N 1 2 338.415 1.422 50 30 EDEALO CS(=O)(=O)CC[NH+]1CCC(Nc2snc(Cl)c2C#N)CC1 ZINC000068766862 215333386 /nfs/dbraw/zinc/33/33/86/215333386.db2.gz QNCKMXMUIQIPAA-UHFFFAOYSA-N 1 2 348.881 1.589 50 30 EDEALO C=CCNC(=S)NC[C@@H](c1ccc(OC)cc1)[NH+]1CCOCC1 ZINC000016318427 258017210 /nfs/dbraw/zinc/01/72/10/258017210.db2.gz IHGCXICZLFUDDG-INIZCTEOSA-N 1 2 335.473 1.719 50 30 EDEALO C[C@@H]1C[N@H+](CCN2C[C@H](C#N)[C@@]3(C2)c2ccccc2NC3=O)CCO1 ZINC000241126013 288175893 /nfs/dbraw/zinc/17/58/93/288175893.db2.gz JIYKCPSVDUJKKS-VCBZYWHSSA-N 1 2 340.427 1.053 50 30 EDEALO C[C@@H]1C[N@@H+](CCN2C[C@H](C#N)[C@@]3(C2)c2ccccc2NC3=O)CCO1 ZINC000241126013 288175894 /nfs/dbraw/zinc/17/58/94/288175894.db2.gz JIYKCPSVDUJKKS-VCBZYWHSSA-N 1 2 340.427 1.053 50 30 EDEALO C[C@@H]1CN(CC[N@@H+]2C[C@H](C#N)[C@@]3(C2)c2ccccc2NC3=O)CCO1 ZINC000241126013 288175896 /nfs/dbraw/zinc/17/58/96/288175896.db2.gz JIYKCPSVDUJKKS-VCBZYWHSSA-N 1 2 340.427 1.053 50 30 EDEALO C[C@@H]1CN(CC[N@H+]2C[C@H](C#N)[C@@]3(C2)c2ccccc2NC3=O)CCO1 ZINC000241126013 288175898 /nfs/dbraw/zinc/17/58/98/288175898.db2.gz JIYKCPSVDUJKKS-VCBZYWHSSA-N 1 2 340.427 1.053 50 30 EDEALO CC[NH+](CC)c1ccc(NN=C2C(=O)N(C)C(=O)N(C)C2=O)cc1 ZINC000003072254 440888171 /nfs/dbraw/zinc/88/81/71/440888171.db2.gz MJYPYVYNUGRDBI-UHFFFAOYSA-N 1 2 331.376 1.351 50 30 EDEALO C[C@@H](CNS(=O)(=O)c1ccc(C#N)cc1)[NH+]1C[C@@H](C)O[C@H](C)C1 ZINC000026840996 441386206 /nfs/dbraw/zinc/38/62/06/441386206.db2.gz CDIJGVHKPXYSSX-BFHYXJOUSA-N 1 2 337.445 1.334 50 30 EDEALO CC1CCN(C(=O)C[NH+]2CCN(c3cc(C#N)ccn3)CC2)CC1 ZINC000029444254 441459142 /nfs/dbraw/zinc/45/91/42/441459142.db2.gz FOHHGIPWPDWVJH-UHFFFAOYSA-N 1 2 327.432 1.334 50 30 EDEALO C=CCCO[C@H](C)C(=O)NC[C@H]1C[N@H+](Cc2ccccc2)CCO1 ZINC000069321003 441918225 /nfs/dbraw/zinc/91/82/25/441918225.db2.gz LGZIBRIAAPGFGU-AEFFLSMTSA-N 1 2 332.444 1.985 50 30 EDEALO C=CCCO[C@H](C)C(=O)NC[C@H]1C[N@@H+](Cc2ccccc2)CCO1 ZINC000069321003 441918230 /nfs/dbraw/zinc/91/82/30/441918230.db2.gz LGZIBRIAAPGFGU-AEFFLSMTSA-N 1 2 332.444 1.985 50 30 EDEALO C[N@H+](CC(=O)NCCC#N)[C@@H]1c2cc(Cl)cc(Cl)c2C[C@H]1O ZINC000247956461 442874639 /nfs/dbraw/zinc/87/46/39/442874639.db2.gz OKFNFPBWOGREDF-UKRRQHHQSA-N 1 2 342.226 1.913 50 30 EDEALO C[N@@H+](CC(=O)NCCC#N)[C@@H]1c2cc(Cl)cc(Cl)c2C[C@H]1O ZINC000247956461 442874641 /nfs/dbraw/zinc/87/46/41/442874641.db2.gz OKFNFPBWOGREDF-UKRRQHHQSA-N 1 2 342.226 1.913 50 30 EDEALO CS(=O)(=O)C1(CNC(=O)[C@H]2CCn3c[nH+]cc3C2)CCCC1 ZINC000329186991 444495164 /nfs/dbraw/zinc/49/51/64/444495164.db2.gz GRNDQKBEDREXJG-LBPRGKRZSA-N 1 2 325.434 1.759 50 30 EDEALO C#CCNC(=O)C[N@H+]1CCCN(C(=O)[C@H](C)SCCCC)CC1 ZINC000069351056 215385637 /nfs/dbraw/zinc/38/56/37/215385637.db2.gz ZDYGRUJBIPQGEA-HNNXBMFYSA-N 1 2 339.505 1.192 50 30 EDEALO C#CCNC(=O)C[N@@H+]1CCCN(C(=O)[C@H](C)SCCCC)CC1 ZINC000069351056 215385641 /nfs/dbraw/zinc/38/56/41/215385641.db2.gz ZDYGRUJBIPQGEA-HNNXBMFYSA-N 1 2 339.505 1.192 50 30 EDEALO C=CCc1ccc(OC[C@H](O)C[NH+]2CCN(CC)CC2)c(OC)c1 ZINC000019790624 212068084 /nfs/dbraw/zinc/06/80/84/212068084.db2.gz OBKIMFUQTIYPID-QGZVFWFLSA-N 1 2 334.460 1.801 50 30 EDEALO C[C@@H](C(=O)Nc1cccc(C#N)c1)[N@@H+](C)CC(=O)NCc1ccco1 ZINC000009594112 211105985 /nfs/dbraw/zinc/10/59/85/211105985.db2.gz BPGVOHGXUSLZKJ-ZDUSSCGKSA-N 1 2 340.383 1.726 50 30 EDEALO C[C@@H](C(=O)Nc1cccc(C#N)c1)[N@H+](C)CC(=O)NCc1ccco1 ZINC000009594112 211105981 /nfs/dbraw/zinc/10/59/81/211105981.db2.gz BPGVOHGXUSLZKJ-ZDUSSCGKSA-N 1 2 340.383 1.726 50 30 EDEALO C[C@@H]1C[C@H](C)CN(C(=O)C[NH+]2CCN(c3ncccc3C#N)CC2)C1 ZINC000052721479 132185370 /nfs/dbraw/zinc/18/53/70/132185370.db2.gz DOALTZXIPLBXHQ-IYBDPMFKSA-N 1 2 341.459 1.580 50 30 EDEALO C[C@H](C(=O)NC1CC1)[NH+]1CCN(c2ccc(C#N)c([N+](=O)[O-])c2)CC1 ZINC000083966572 132819691 /nfs/dbraw/zinc/81/96/91/132819691.db2.gz XYUUOWFWUAVGQU-GFCCVEGCSA-N 1 2 343.387 1.256 50 30 EDEALO N#CCn1cc(NC(=O)NCc2ccc(N3CCCC3)[nH+]c2)cn1 ZINC000072314434 441230186 /nfs/dbraw/zinc/23/01/86/441230186.db2.gz TUTXICFBDVCLBP-UHFFFAOYSA-N 1 2 325.376 1.724 50 30 EDEALO Cc1cc(NN=Cc2ccccc2[N+](=O)[O-])nc(N2CCOCC2)[nH+]1 ZINC000018204284 441249770 /nfs/dbraw/zinc/24/97/70/441249770.db2.gz CPDYETAJVNKYMM-GZTJUZNOSA-N 1 2 342.359 1.976 50 30 EDEALO O=C(CNC(=O)N1CCN(c2cccc[nH+]2)CC1)Nc1nncs1 ZINC000049548919 441358577 /nfs/dbraw/zinc/35/85/77/441358577.db2.gz NBGGBBMXBKHCIE-UHFFFAOYSA-N 1 2 347.404 1.053 50 30 EDEALO C#CCOc1ccc(CCNC(=O)NCCCn2cc[nH+]c2)cc1 ZINC000069325711 441918740 /nfs/dbraw/zinc/91/87/40/441918740.db2.gz IITARJOXACJZBG-UHFFFAOYSA-N 1 2 326.400 1.827 50 30 EDEALO C=CC[C@@H](NC(C)=O)C(=O)N1CCC[N@H+](Cc2cscn2)CC1 ZINC000069620184 441991228 /nfs/dbraw/zinc/99/12/28/441991228.db2.gz PTKQLEBRNGDRDQ-OAHLLOKOSA-N 1 2 336.461 1.258 50 30 EDEALO C=CC[C@@H](NC(C)=O)C(=O)N1CCC[N@@H+](Cc2cscn2)CC1 ZINC000069620184 441991233 /nfs/dbraw/zinc/99/12/33/441991233.db2.gz PTKQLEBRNGDRDQ-OAHLLOKOSA-N 1 2 336.461 1.258 50 30 EDEALO C=CC[NH+]1CCN(C(=O)[C@@H]2N(C(C)C)C(=O)C23CCCCC3)CC1 ZINC000257188292 443120647 /nfs/dbraw/zinc/12/06/47/443120647.db2.gz FDLQQZNSMNNTCS-INIZCTEOSA-N 1 2 333.476 1.886 50 30 EDEALO [NH2+]=C(NOC(=O)c1csnn1)c1ccc(-c2csnn2)cc1 ZINC000004389508 526811147 /nfs/dbraw/zinc/81/11/47/526811147.db2.gz IWNUDIJWBOXIBU-UHFFFAOYSA-N 1 2 332.370 1.534 50 30 EDEALO N#Cc1ccc(OCCNC(=O)[C@H]2COCC[N@@H+]2C2CCCC2)cc1 ZINC000193357049 240129470 /nfs/dbraw/zinc/12/94/70/240129470.db2.gz XGJVTVQREQELLS-GOSISDBHSA-N 1 2 343.427 1.697 50 30 EDEALO N#Cc1ccc(OCCNC(=O)[C@H]2COCC[N@H+]2C2CCCC2)cc1 ZINC000193357049 240129481 /nfs/dbraw/zinc/12/94/81/240129481.db2.gz XGJVTVQREQELLS-GOSISDBHSA-N 1 2 343.427 1.697 50 30 EDEALO CC1(C)CC(=O)C=C(C(=O)N[C@H]2CCC[N@H+](Cc3ccccn3)C2)O1 ZINC000012305250 211339999 /nfs/dbraw/zinc/33/99/99/211339999.db2.gz XWWIPEHRWOKNHN-HNNXBMFYSA-N 1 2 343.427 1.814 50 30 EDEALO CC1(C)CC(=O)C=C(C(=O)N[C@H]2CCC[N@@H+](Cc3ccccn3)C2)O1 ZINC000012305250 211340002 /nfs/dbraw/zinc/34/00/02/211340002.db2.gz XWWIPEHRWOKNHN-HNNXBMFYSA-N 1 2 343.427 1.814 50 30 EDEALO C#CCNC(=O)[C@@H](C)[NH+]1CCN(c2ccnc(-c3ccccc3)n2)CC1 ZINC000072275090 441215295 /nfs/dbraw/zinc/21/52/95/441215295.db2.gz ISISPQITKVFDKE-MRXNPFEDSA-N 1 2 349.438 1.404 50 30 EDEALO CC(=O)N(Cc1ncc(C)o1)[C@H]1CC[N@H+](C[C@@H](C#N)CCC#N)C1 ZINC000107505714 441418312 /nfs/dbraw/zinc/41/83/12/441418312.db2.gz CSUFRXAXFSMBBQ-CVEARBPZSA-N 1 2 329.404 1.849 50 30 EDEALO CC(=O)N(Cc1ncc(C)o1)[C@H]1CC[N@@H+](C[C@@H](C#N)CCC#N)C1 ZINC000107505714 441418314 /nfs/dbraw/zinc/41/83/14/441418314.db2.gz CSUFRXAXFSMBBQ-CVEARBPZSA-N 1 2 329.404 1.849 50 30 EDEALO C#CC[NH+]1CCN(C(=O)N[C@@H]2CCC[C@@H](C(=O)NC(C)C)C2)CC1 ZINC000089899454 441592250 /nfs/dbraw/zinc/59/22/50/441592250.db2.gz ZFOHAYXMLJPCNE-HZPDHXFCSA-N 1 2 334.464 1.030 50 30 EDEALO Cc1nc(C(=O)N2CCCN(Cc3[nH+]ccn3C)CC2)ccc1C#N ZINC000069878652 442066691 /nfs/dbraw/zinc/06/66/91/442066691.db2.gz OQUQIPQFCXBCOT-UHFFFAOYSA-N 1 2 338.415 1.343 50 30 EDEALO N#Cc1ccc(C(F)(F)F)c(NC[C@H](O)C[NH+]2CCOCC2)c1 ZINC000120723380 442122600 /nfs/dbraw/zinc/12/26/00/442122600.db2.gz UKLMBBIIUYADSC-LBPRGKRZSA-N 1 2 329.322 1.682 50 30 EDEALO C#CCNC(=O)C[N@H+]1CCCN(C(=O)C2CCC(F)(F)CC2)CC1 ZINC000130304100 442343066 /nfs/dbraw/zinc/34/30/66/442343066.db2.gz CGVXXMXMRIUHKS-UHFFFAOYSA-N 1 2 341.402 1.096 50 30 EDEALO C#CCNC(=O)C[N@@H+]1CCCN(C(=O)C2CCC(F)(F)CC2)CC1 ZINC000130304100 442343067 /nfs/dbraw/zinc/34/30/67/442343067.db2.gz CGVXXMXMRIUHKS-UHFFFAOYSA-N 1 2 341.402 1.096 50 30 EDEALO N#Cc1ccc([C@@H](C(N)=O)[N@@H+]2CCCC[C@H]2CN2CCOCC2)cc1 ZINC000252477421 443025130 /nfs/dbraw/zinc/02/51/30/443025130.db2.gz NJYPDVIVEGWJJI-ROUUACIJSA-N 1 2 342.443 1.271 50 30 EDEALO N#Cc1ccc([C@@H](C(N)=O)[N@H+]2CCCC[C@H]2CN2CCOCC2)cc1 ZINC000252477421 443025131 /nfs/dbraw/zinc/02/51/31/443025131.db2.gz NJYPDVIVEGWJJI-ROUUACIJSA-N 1 2 342.443 1.271 50 30 EDEALO N#Cc1ccc([C@@H](C(N)=O)N2CCCC[C@H]2C[NH+]2CCOCC2)cc1 ZINC000252477421 443025133 /nfs/dbraw/zinc/02/51/33/443025133.db2.gz NJYPDVIVEGWJJI-ROUUACIJSA-N 1 2 342.443 1.271 50 30 EDEALO CC(C)[C@@H](C#N)N1CCN(C(=O)C[N@@H+]2C[C@H](C)OCC2(C)C)CC1 ZINC000245316725 443220126 /nfs/dbraw/zinc/22/01/26/443220126.db2.gz KIXUVRMMBKZSCS-JKSUJKDBSA-N 1 2 336.480 1.178 50 30 EDEALO CC(C)[C@@H](C#N)N1CCN(C(=O)C[N@H+]2C[C@H](C)OCC2(C)C)CC1 ZINC000245316725 443220128 /nfs/dbraw/zinc/22/01/28/443220128.db2.gz KIXUVRMMBKZSCS-JKSUJKDBSA-N 1 2 336.480 1.178 50 30 EDEALO CC(C)[C@H](C#N)N1CCN(C(=O)C[N@H+](C)Cc2ccsc2)CC1 ZINC000092617210 485945806 /nfs/dbraw/zinc/94/58/06/485945806.db2.gz QHAQXUXLCUTTME-INIZCTEOSA-N 1 2 334.489 1.872 50 30 EDEALO CC(C)[C@H](C#N)N1CCN(C(=O)C[N@@H+](C)Cc2ccsc2)CC1 ZINC000092617210 485945813 /nfs/dbraw/zinc/94/58/13/485945813.db2.gz QHAQXUXLCUTTME-INIZCTEOSA-N 1 2 334.489 1.872 50 30 EDEALO N#Cc1cccnc1NC[C@H]1CC[N@@H+](CC(=O)Nc2nncs2)C1 ZINC000065512083 201155523 /nfs/dbraw/zinc/15/55/23/201155523.db2.gz VMGZORWXRUNEBD-LLVKDONJSA-N 1 2 343.416 1.177 50 30 EDEALO N#Cc1cccnc1NC[C@H]1CC[N@H+](CC(=O)Nc2nncs2)C1 ZINC000065512083 201155528 /nfs/dbraw/zinc/15/55/28/201155528.db2.gz VMGZORWXRUNEBD-LLVKDONJSA-N 1 2 343.416 1.177 50 30 EDEALO N#Cc1ccccc1OCC[NH+]1CCN(C(=O)c2ccoc2)CC1 ZINC000071821740 203119950 /nfs/dbraw/zinc/11/99/50/203119950.db2.gz ZNRXWVXTWSDEKV-UHFFFAOYSA-N 1 2 325.368 1.988 50 30 EDEALO CN(C[C@H](O)C[NH+]1CCOCC1)c1ccc(C(F)(F)F)c(C#N)c1 ZINC000095944339 276976446 /nfs/dbraw/zinc/97/64/46/276976446.db2.gz BHFYMTYVOWDDOR-AWEZNQCLSA-N 1 2 343.349 1.706 50 30 EDEALO C=CCN(CC=C)C(=O)C[C@H]1C(=O)NCC[N@H+]1Cc1cccc(F)c1 ZINC000015077968 441195204 /nfs/dbraw/zinc/19/52/04/441195204.db2.gz FGJFGKZXYNDWMP-KRWDZBQOSA-N 1 2 345.418 1.717 50 30 EDEALO C=CCN(CC=C)C(=O)C[C@H]1C(=O)NCC[N@@H+]1Cc1cccc(F)c1 ZINC000015077968 441195206 /nfs/dbraw/zinc/19/52/06/441195206.db2.gz FGJFGKZXYNDWMP-KRWDZBQOSA-N 1 2 345.418 1.717 50 30 EDEALO CC(C)[C@@H](C#N)N1CCN(C(=O)C[N@H+](C)[C@H](C)c2cccnc2)CC1 ZINC000108373946 441450081 /nfs/dbraw/zinc/45/00/81/441450081.db2.gz XLHRSWKWTGSYTJ-SJLPKXTDSA-N 1 2 343.475 1.767 50 30 EDEALO CC(C)[C@@H](C#N)N1CCN(C(=O)C[N@@H+](C)[C@H](C)c2cccnc2)CC1 ZINC000108373946 441450083 /nfs/dbraw/zinc/45/00/83/441450083.db2.gz XLHRSWKWTGSYTJ-SJLPKXTDSA-N 1 2 343.475 1.767 50 30 EDEALO COc1ccc(CN(CCC#N)CC[NH+]2CCOCC2)cc1OC ZINC000089464455 441554269 /nfs/dbraw/zinc/55/42/69/441554269.db2.gz FBWCDLJUBOQGFT-UHFFFAOYSA-N 1 2 333.432 1.752 50 30 EDEALO C[C@@H](CNC(=O)NCc1cc(C#N)ccc1F)[N@@H+]1CCOC[C@@H]1C ZINC000096440575 442132782 /nfs/dbraw/zinc/13/27/82/442132782.db2.gz DVQQAXOMZBDCRG-STQMWFEESA-N 1 2 334.395 1.606 50 30 EDEALO C[C@@H](CNC(=O)NCc1cc(C#N)ccc1F)[N@H+]1CCOC[C@@H]1C ZINC000096440575 442132786 /nfs/dbraw/zinc/13/27/86/442132786.db2.gz DVQQAXOMZBDCRG-STQMWFEESA-N 1 2 334.395 1.606 50 30 EDEALO N#Cc1ccsc1N1CC[C@@H]([N@@H+]2CCC[C@H](CCC(N)=O)C2)C1=O ZINC000097013141 442154862 /nfs/dbraw/zinc/15/48/62/442154862.db2.gz IRAUCFQQRKKRCL-TZMCWYRMSA-N 1 2 346.456 1.703 50 30 EDEALO N#Cc1ccsc1N1CC[C@@H]([N@H+]2CCC[C@H](CCC(N)=O)C2)C1=O ZINC000097013141 442154866 /nfs/dbraw/zinc/15/48/66/442154866.db2.gz IRAUCFQQRKKRCL-TZMCWYRMSA-N 1 2 346.456 1.703 50 30 EDEALO Cc1noc([C@@H]2CCN(C(=O)NC[C@H]3CCCn4cc[nH+]c43)C2)n1 ZINC000328972882 444429551 /nfs/dbraw/zinc/42/95/51/444429551.db2.gz BXSUARINUXLYPX-CHWSQXEVSA-N 1 2 330.392 1.855 50 30 EDEALO COc1cccc(OCC(=O)ONC(=[NH2+])c2ccc([N+](=O)[O-])cc2)c1 ZINC000005050913 526229600 /nfs/dbraw/zinc/22/96/00/526229600.db2.gz TVHWRBIRJYTMLQ-UHFFFAOYSA-N 1 2 345.311 1.846 50 30 EDEALO C[C@@H]1C[N@H+](Cc2ccccc2C#N)CCN1c1ccc2nncn2n1 ZINC000069458649 203005239 /nfs/dbraw/zinc/00/52/39/203005239.db2.gz POPBTMNKRSAONJ-CQSZACIVSA-N 1 2 333.399 1.707 50 30 EDEALO C[C@@H]1C[N@@H+](Cc2ccccc2C#N)CCN1c1ccc2nncn2n1 ZINC000069458649 203005243 /nfs/dbraw/zinc/00/52/43/203005243.db2.gz POPBTMNKRSAONJ-CQSZACIVSA-N 1 2 333.399 1.707 50 30 EDEALO N#CC1(NC(=O)C[NH+]2CCN(c3ccc(F)cc3)CC2)CCCC1 ZINC000036386912 132391619 /nfs/dbraw/zinc/39/16/19/132391619.db2.gz HKFLQCUJLOKAAX-UHFFFAOYSA-N 1 2 330.407 1.900 50 30 EDEALO Cc1[nH]c(=O)c(C#N)cc1C(=O)N1CCC[C@H](N(C)CC[NH+](C)C)C1 ZINC000072143364 441205477 /nfs/dbraw/zinc/20/54/77/441205477.db2.gz BBUNPICZHIKIDP-HNNXBMFYSA-N 1 2 345.447 1.065 50 30 EDEALO Cc1[nH]c(=O)c(C#N)cc1C(=O)N1CCC[C@H]([N@@H+](C)CCN(C)C)C1 ZINC000072143364 441205478 /nfs/dbraw/zinc/20/54/78/441205478.db2.gz BBUNPICZHIKIDP-HNNXBMFYSA-N 1 2 345.447 1.065 50 30 EDEALO Cc1[nH]c(=O)c(C#N)cc1C(=O)N1CCC[C@H]([N@H+](C)CCN(C)C)C1 ZINC000072143364 441205480 /nfs/dbraw/zinc/20/54/80/441205480.db2.gz BBUNPICZHIKIDP-HNNXBMFYSA-N 1 2 345.447 1.065 50 30 EDEALO CN(Cc1noc(C2CC2)n1)[C@@H]1CC[N@H+](C[C@H](C#N)CCC#N)C1 ZINC000095402647 441923202 /nfs/dbraw/zinc/92/32/02/441923202.db2.gz UXXLMBBNKJFZBU-DZGCQCFKSA-N 1 2 328.420 1.897 50 30 EDEALO CN(Cc1noc(C2CC2)n1)[C@@H]1CC[N@@H+](C[C@H](C#N)CCC#N)C1 ZINC000095402647 441923207 /nfs/dbraw/zinc/92/32/07/441923207.db2.gz UXXLMBBNKJFZBU-DZGCQCFKSA-N 1 2 328.420 1.897 50 30 EDEALO C=CCNC(=O)CN1CC[NH+](C[C@@H](O)c2ccccc2Cl)CC1 ZINC000095949337 441957023 /nfs/dbraw/zinc/95/70/23/441957023.db2.gz VXSMHNPWNFPYMJ-MRXNPFEDSA-N 1 2 337.851 1.293 50 30 EDEALO C=CCNC(=O)C[NH+]1CCN(C[C@@H](O)c2ccccc2Cl)CC1 ZINC000095949337 441957029 /nfs/dbraw/zinc/95/70/29/441957029.db2.gz VXSMHNPWNFPYMJ-MRXNPFEDSA-N 1 2 337.851 1.293 50 30 EDEALO Cc1cc(N2CCN(C(=O)Cc3ccccn3)CC2)c(C#N)c(C)[nH+]1 ZINC000095973027 441966084 /nfs/dbraw/zinc/96/60/84/441966084.db2.gz ZNARUYRBALCYSJ-UHFFFAOYSA-N 1 2 335.411 1.856 50 30 EDEALO C=CCO[C@@H](C)C(=O)Nc1ccccc1OCC[NH+]1CCN(C)CC1 ZINC000069847658 442055967 /nfs/dbraw/zinc/05/59/67/442055967.db2.gz YJGNNGIWAAKAOL-INIZCTEOSA-N 1 2 347.459 1.842 50 30 EDEALO S=C(NCC[NH+]1CCOCC1)NN=Cc1cccc2ccccc12 ZINC000254798136 443077030 /nfs/dbraw/zinc/07/70/30/443077030.db2.gz LPMZCOOAQRNWFN-UHFFFAOYSA-N 1 2 342.468 1.970 50 30 EDEALO CCC(CC)n1ncc(C(=O)N[C@H](CO)C[NH+]2CCOCC2)c1C ZINC000328593544 444388762 /nfs/dbraw/zinc/38/87/62/444388762.db2.gz IAJGMCHJCRWIHH-AWEZNQCLSA-N 1 2 338.452 1.550 50 30 EDEALO COCC(C)(C)[NH+]1CCN(S(=O)(=O)CC2(C#N)CCCC2)CC1 ZINC000333460399 444673626 /nfs/dbraw/zinc/67/36/26/444673626.db2.gz LLAOWJSLKONXGP-UHFFFAOYSA-N 1 2 343.493 1.443 50 30 EDEALO Cn1cc(C[N@@H+]2CCn3nc(CNc4ncccn4)cc3C2)cc1C#N ZINC000426647917 447485513 /nfs/dbraw/zinc/48/55/13/447485513.db2.gz MPZHDGPWGRMOTF-UHFFFAOYSA-N 1 2 348.414 1.511 50 30 EDEALO Cn1cc(C[N@H+]2CCn3nc(CNc4ncccn4)cc3C2)cc1C#N ZINC000426647917 447485524 /nfs/dbraw/zinc/48/55/24/447485524.db2.gz MPZHDGPWGRMOTF-UHFFFAOYSA-N 1 2 348.414 1.511 50 30 EDEALO Cc1oc(NC(=O)C[N@@H+]2CCC[C@@H](Cn3cncn3)C2)c(C#N)c1C ZINC000069626054 202287217 /nfs/dbraw/zinc/28/72/17/202287217.db2.gz AUFRRZMAZGOPAI-CQSZACIVSA-N 1 2 342.403 1.710 50 30 EDEALO Cc1oc(NC(=O)C[N@H+]2CCC[C@@H](Cn3cncn3)C2)c(C#N)c1C ZINC000069626054 202287221 /nfs/dbraw/zinc/28/72/21/202287221.db2.gz AUFRRZMAZGOPAI-CQSZACIVSA-N 1 2 342.403 1.710 50 30 EDEALO N#Cc1ccc(N2CC[C@H]([NH2+]Cc3nnc4n3CCCC4)C2=O)cc1 ZINC000072299693 202361971 /nfs/dbraw/zinc/36/19/71/202361971.db2.gz BLHZTQWRYCRHCK-HNNXBMFYSA-N 1 2 336.399 1.381 50 30 EDEALO CCC#CC[N@@H+]1CCCn2nc(CCC(=O)N3CCOCC3)cc2C1 ZINC000082156286 201367324 /nfs/dbraw/zinc/36/73/24/201367324.db2.gz DBFOGDIMOMSCPB-UHFFFAOYSA-N 1 2 344.459 1.294 50 30 EDEALO CCC#CC[N@H+]1CCCn2nc(CCC(=O)N3CCOCC3)cc2C1 ZINC000082156286 201367326 /nfs/dbraw/zinc/36/73/26/201367326.db2.gz DBFOGDIMOMSCPB-UHFFFAOYSA-N 1 2 344.459 1.294 50 30 EDEALO C[C@@H](C(=O)N1CCN(c2ccc(C#N)cc2F)CC1)n1cc[nH+]c1 ZINC000069533801 203015451 /nfs/dbraw/zinc/01/54/51/203015451.db2.gz WNDKJNFHBOVIMS-ZDUSSCGKSA-N 1 2 327.363 1.804 50 30 EDEALO N#CCCN(CC[NH+]1CCOCC1)C(=O)c1ccc2c(c1)CCC2 ZINC000058393642 441189938 /nfs/dbraw/zinc/18/99/38/441189938.db2.gz PYLGJMONRFWETN-UHFFFAOYSA-N 1 2 327.428 1.863 50 30 EDEALO C=CCNC(=O)C[N@H+]1CCN(c2ccc(C(=O)OC)cc2)C[C@@H]1C ZINC000065605250 441468045 /nfs/dbraw/zinc/46/80/45/441468045.db2.gz ZLVOSFUAWKYFQA-AWEZNQCLSA-N 1 2 331.416 1.286 50 30 EDEALO C=CCNC(=O)C[N@@H+]1CCN(c2ccc(C(=O)OC)cc2)C[C@@H]1C ZINC000065605250 441468049 /nfs/dbraw/zinc/46/80/49/441468049.db2.gz ZLVOSFUAWKYFQA-AWEZNQCLSA-N 1 2 331.416 1.286 50 30 EDEALO Cc1cn2cnc(NC(Nc3ccccc3)=[NH+]CCO)c2c(=O)n1C ZINC000034703685 441600652 /nfs/dbraw/zinc/60/06/52/441600652.db2.gz JBDWXHIJVOKJLY-UHFFFAOYSA-N 1 2 340.387 1.023 50 30 EDEALO C=CCN(C(=O)Cc1cn2cccc(C)c2[nH+]1)[C@H]1CCS(=O)(=O)C1 ZINC000069846547 442056466 /nfs/dbraw/zinc/05/64/66/442056466.db2.gz HKMDVSLLPRVKGQ-HNNXBMFYSA-N 1 2 347.440 1.387 50 30 EDEALO CC(C)C(=O)N1CCN(c2[nH+]cnc3c2cnn3CCC#N)CC1 ZINC000097200263 442183199 /nfs/dbraw/zinc/18/31/99/442183199.db2.gz JLNIIOFGGOYNKR-UHFFFAOYSA-N 1 2 327.392 1.045 50 30 EDEALO COC(=O)[C@@H]1C[C@@H]2CCCC[C@H]2[N@@H+]1CC(=O)NC1(C#N)CCCC1 ZINC000252463357 443024355 /nfs/dbraw/zinc/02/43/55/443024355.db2.gz AWZVCUNCUJIMPZ-ZNMIVQPWSA-N 1 2 333.432 1.745 50 30 EDEALO COC(=O)[C@@H]1C[C@@H]2CCCC[C@H]2[N@H+]1CC(=O)NC1(C#N)CCCC1 ZINC000252463357 443024359 /nfs/dbraw/zinc/02/43/59/443024359.db2.gz AWZVCUNCUJIMPZ-ZNMIVQPWSA-N 1 2 333.432 1.745 50 30 EDEALO CC(C)OCCS(=O)(=O)N1CC[NH+]([C@@H]2CC[C@H](C#N)C2)CC1 ZINC000330452800 444987354 /nfs/dbraw/zinc/98/73/54/444987354.db2.gz KYBLFRNHECFZTK-LSDHHAIUSA-N 1 2 329.466 1.051 50 30 EDEALO N#Cc1ccc(CN2CC[NH+](CC(=O)N3CCCC3)CC2)c(F)c1 ZINC000022844480 202092305 /nfs/dbraw/zinc/09/23/05/202092305.db2.gz FZWZTAMLAUKBAQ-UHFFFAOYSA-N 1 2 330.407 1.437 50 30 EDEALO N#Cc1ccc(C[NH+]2CCN([C@@H](C(N)=O)c3ccccc3)CC2)cc1 ZINC000029119523 202182384 /nfs/dbraw/zinc/18/23/84/202182384.db2.gz LZNPSBSBKPXXPG-LJQANCHMSA-N 1 2 334.423 1.902 50 30 EDEALO N#Cc1cccc(C(=O)N2CCCSC[C@@H]2C[NH+]2CCOCC2)c1 ZINC000090702396 203005221 /nfs/dbraw/zinc/00/52/21/203005221.db2.gz VVDUCVMVDDVQIG-KRWDZBQOSA-N 1 2 345.468 1.838 50 30 EDEALO COCCNc1nc(C)[nH+]c2c1CCN(c1cccc(C#N)n1)CC2 ZINC000072422932 203220053 /nfs/dbraw/zinc/22/00/53/203220053.db2.gz BNIZKLFCKZPCAH-UHFFFAOYSA-N 1 2 338.415 1.715 50 30 EDEALO CN(CCC#N)C(=O)C[N@@H+]1CC[C@H](NC(=O)Nc2ccc(F)cc2)C1 ZINC000069418581 441930563 /nfs/dbraw/zinc/93/05/63/441930563.db2.gz QDSZABUQKMERFP-HNNXBMFYSA-N 1 2 347.394 1.394 50 30 EDEALO CN(CCC#N)C(=O)C[N@H+]1CC[C@H](NC(=O)Nc2ccc(F)cc2)C1 ZINC000069418581 441930570 /nfs/dbraw/zinc/93/05/70/441930570.db2.gz QDSZABUQKMERFP-HNNXBMFYSA-N 1 2 347.394 1.394 50 30 EDEALO N#CCCN(CC[NH+]1CCOCC1)C(=O)c1ccc2ccccc2n1 ZINC000069420968 441933190 /nfs/dbraw/zinc/93/31/90/441933190.db2.gz CHEBSORTNJGTNU-UHFFFAOYSA-N 1 2 338.411 1.923 50 30 EDEALO Cc1csc(N2CC[N@@H+](CC(=O)N[C@](C)(C#N)C3CC3)C[C@@H]2C)n1 ZINC000252474721 443024164 /nfs/dbraw/zinc/02/41/64/443024164.db2.gz KVDYZMFGJAOBDO-SUMWQHHRSA-N 1 2 347.488 1.771 50 30 EDEALO Cc1csc(N2CC[N@H+](CC(=O)N[C@](C)(C#N)C3CC3)C[C@@H]2C)n1 ZINC000252474721 443024166 /nfs/dbraw/zinc/02/41/66/443024166.db2.gz KVDYZMFGJAOBDO-SUMWQHHRSA-N 1 2 347.488 1.771 50 30 EDEALO CCn1c(C)nnc1CN(C)[C@@H]1CC[N@H+](C[C@@H](C#N)CCC#N)C1 ZINC000229830290 443131243 /nfs/dbraw/zinc/13/12/43/443131243.db2.gz KXNANOXXOKLOIS-HZPDHXFCSA-N 1 2 329.452 1.556 50 30 EDEALO CCn1c(C)nnc1CN(C)[C@@H]1CC[N@@H+](C[C@@H](C#N)CCC#N)C1 ZINC000229830290 443131246 /nfs/dbraw/zinc/13/12/46/443131246.db2.gz KXNANOXXOKLOIS-HZPDHXFCSA-N 1 2 329.452 1.556 50 30 EDEALO CCn1c(C)nnc1C[N@H+](C)[C@@H]1CCN(C[C@@H](C#N)CCC#N)C1 ZINC000229830290 443131249 /nfs/dbraw/zinc/13/12/49/443131249.db2.gz KXNANOXXOKLOIS-HZPDHXFCSA-N 1 2 329.452 1.556 50 30 EDEALO CCn1c(C)nnc1C[N@@H+](C)[C@@H]1CCN(C[C@@H](C#N)CCC#N)C1 ZINC000229830290 443131251 /nfs/dbraw/zinc/13/12/51/443131251.db2.gz KXNANOXXOKLOIS-HZPDHXFCSA-N 1 2 329.452 1.556 50 30 EDEALO CN(Cc1nnc(C2CC2)n1C)[C@H]1CC[N@H+](C[C@H](C#N)CCC#N)C1 ZINC000084304115 486256048 /nfs/dbraw/zinc/25/60/48/486256048.db2.gz QNLFTUNUSRYARS-HOCLYGCPSA-N 1 2 341.463 1.642 50 30 EDEALO CN(Cc1nnc(C2CC2)n1C)[C@H]1CC[N@@H+](C[C@H](C#N)CCC#N)C1 ZINC000084304115 486256056 /nfs/dbraw/zinc/25/60/56/486256056.db2.gz QNLFTUNUSRYARS-HOCLYGCPSA-N 1 2 341.463 1.642 50 30 EDEALO C[C@H](CC#N)N(C)S(=O)(=O)N1CCCN(c2cccc[nH+]2)CC1 ZINC000225753605 242019455 /nfs/dbraw/zinc/01/94/55/242019455.db2.gz WMEIMHLNZOZRQZ-CQSZACIVSA-N 1 2 337.449 1.072 50 30 EDEALO C=CCN(CC=C)C(=O)CN1CCc2[nH+]c[nH]c2[C@@H]1c1cccnc1 ZINC000065451160 258012224 /nfs/dbraw/zinc/01/22/24/258012224.db2.gz HHBXVGQKIRXWIE-IBGZPJMESA-N 1 2 337.427 1.953 50 30 EDEALO C=CCO[C@@H](C)C(=O)N1CC[NH+](Cc2ccc3c(c2)CCO3)CC1 ZINC000058405151 441191224 /nfs/dbraw/zinc/19/12/24/441191224.db2.gz HOUIBAGRWVCYLM-HNNXBMFYSA-N 1 2 330.428 1.857 50 30 EDEALO COc1c([C@@H]2CCC[N@@H+]2CC(=O)N[C@@](C)(C#N)C2CC2)c(C)nn1C ZINC000072253675 441208882 /nfs/dbraw/zinc/20/88/82/441208882.db2.gz JNSNDBGKQADGND-KSSFIOAISA-N 1 2 345.447 1.683 50 30 EDEALO COc1c([C@@H]2CCC[N@H+]2CC(=O)N[C@@](C)(C#N)C2CC2)c(C)nn1C ZINC000072253675 441208886 /nfs/dbraw/zinc/20/88/86/441208886.db2.gz JNSNDBGKQADGND-KSSFIOAISA-N 1 2 345.447 1.683 50 30 EDEALO COc1c([C@@H]2CCC[N@@H+]2CC(=O)NC2(C#N)CCCC2)c(C)nn1C ZINC000072253647 441209833 /nfs/dbraw/zinc/20/98/33/441209833.db2.gz LXJIQMKMZWKXJJ-AWEZNQCLSA-N 1 2 345.447 1.827 50 30 EDEALO COc1c([C@@H]2CCC[N@H+]2CC(=O)NC2(C#N)CCCC2)c(C)nn1C ZINC000072253647 441209837 /nfs/dbraw/zinc/20/98/37/441209837.db2.gz LXJIQMKMZWKXJJ-AWEZNQCLSA-N 1 2 345.447 1.827 50 30 EDEALO C=CCNC(=O)CN1CC[NH+](Cc2cc(F)cc3cccnc32)CC1 ZINC000025931624 441361690 /nfs/dbraw/zinc/36/16/90/441361690.db2.gz CXKWOCPKIDZUDB-UHFFFAOYSA-N 1 2 342.418 1.794 50 30 EDEALO C=CCNC(=O)C[NH+]1CCN(Cc2cc(F)cc3cccnc32)CC1 ZINC000025931624 441361694 /nfs/dbraw/zinc/36/16/94/441361694.db2.gz CXKWOCPKIDZUDB-UHFFFAOYSA-N 1 2 342.418 1.794 50 30 EDEALO C=CCOC[C@@H](O)C[N@@H+]1CCO[C@H](COc2cc(C)ccc2F)C1 ZINC000034671052 441601013 /nfs/dbraw/zinc/60/10/13/441601013.db2.gz QGDRHTDMBDGYJT-HOTGVXAUSA-N 1 2 339.407 1.777 50 30 EDEALO C=CCOC[C@@H](O)C[N@H+]1CCO[C@H](COc2cc(C)ccc2F)C1 ZINC000034671052 441601016 /nfs/dbraw/zinc/60/10/16/441601016.db2.gz QGDRHTDMBDGYJT-HOTGVXAUSA-N 1 2 339.407 1.777 50 30 EDEALO Cc1c([N+](=O)[O-])cc(C#N)cc1N1CC[NH+](CC(=O)NC(C)C)CC1 ZINC000068660311 441836151 /nfs/dbraw/zinc/83/61/51/441836151.db2.gz KSRPLKJWCWQVEW-UHFFFAOYSA-N 1 2 345.403 1.422 50 30 EDEALO N#C[C@@H](c1ccccc1)N1CC[NH+](CC(=O)NC2CCOCC2)CC1 ZINC000096444941 442133363 /nfs/dbraw/zinc/13/33/63/442133363.db2.gz WSSZXAPBMGAAPW-SFHVURJKSA-N 1 2 342.443 1.164 50 30 EDEALO Cn1cc(C#N)cc1C(=O)N1CC[NH+](Cc2ccccc2F)CC1 ZINC000096459138 442137677 /nfs/dbraw/zinc/13/76/77/442137677.db2.gz ITWNVSKPVVQLBP-UHFFFAOYSA-N 1 2 326.375 1.994 50 30 EDEALO C#CCOc1ccc(CN2CC[NH+]([C@@H]3CCS(=O)(=O)C3)CC2)cc1 ZINC000096489493 442142374 /nfs/dbraw/zinc/14/23/74/442142374.db2.gz MHITZYTWSLYTHZ-QGZVFWFLSA-N 1 2 348.468 1.003 50 30 EDEALO Cn1cccc1[C@@H]1COCC[N@@H+]1C[C@H](O)COc1ccc(C#N)cc1 ZINC000097143623 442175176 /nfs/dbraw/zinc/17/51/76/442175176.db2.gz SFXSOIMQXKJEFY-LPHOPBHVSA-N 1 2 341.411 1.710 50 30 EDEALO Cn1cccc1[C@@H]1COCC[N@H+]1C[C@H](O)COc1ccc(C#N)cc1 ZINC000097143623 442175179 /nfs/dbraw/zinc/17/51/79/442175179.db2.gz SFXSOIMQXKJEFY-LPHOPBHVSA-N 1 2 341.411 1.710 50 30 EDEALO N#Cc1ccc(CN2CC[N@@H+]([C@H]3Cc4ccccc4[C@H]3O)CC2=O)cc1 ZINC000097034120 442158142 /nfs/dbraw/zinc/15/81/42/442158142.db2.gz XAFBOPGUDSJCNN-PZJWPPBQSA-N 1 2 347.418 1.861 50 30 EDEALO N#Cc1ccc(CN2CC[N@H+]([C@H]3Cc4ccccc4[C@H]3O)CC2=O)cc1 ZINC000097034120 442158145 /nfs/dbraw/zinc/15/81/45/442158145.db2.gz XAFBOPGUDSJCNN-PZJWPPBQSA-N 1 2 347.418 1.861 50 30 EDEALO C[C@@H](CC#N)N(C)C(=O)C(=O)Nc1cccc(-c2[nH+]ccn2C)c1 ZINC000131916757 442383074 /nfs/dbraw/zinc/38/30/74/442383074.db2.gz UHOAILYMIBWJCT-LBPRGKRZSA-N 1 2 325.372 1.786 50 30 EDEALO C[C@@H](Cn1cc[nH+]c1)NC(=O)N1CCN(c2cc(C#N)ccn2)CC1 ZINC000047027713 213827389 /nfs/dbraw/zinc/82/73/89/213827389.db2.gz VFBWPHJBDPPGKC-AWEZNQCLSA-N 1 2 339.403 1.070 50 30 EDEALO N#Cc1ccc(NC[C@H]2CC[N@@H+](CC(=O)Nc3nccs3)C2)nc1 ZINC000065477995 201154150 /nfs/dbraw/zinc/15/41/50/201154150.db2.gz MJRKSRJVQJSEJV-CYBMUJFWSA-N 1 2 342.428 1.782 50 30 EDEALO N#Cc1ccc(NC[C@H]2CC[N@H+](CC(=O)Nc3nccs3)C2)nc1 ZINC000065477995 201154153 /nfs/dbraw/zinc/15/41/53/201154153.db2.gz MJRKSRJVQJSEJV-CYBMUJFWSA-N 1 2 342.428 1.782 50 30 EDEALO COc1cc(C#N)c(NC(=O)C[N@@H+](C)CC(OC)OC)cc1OC ZINC000004689195 440924016 /nfs/dbraw/zinc/92/40/16/440924016.db2.gz FMKGZOWXCGBOHW-UHFFFAOYSA-N 1 2 337.376 1.065 50 30 EDEALO COc1cc(C#N)c(NC(=O)C[N@H+](C)CC(OC)OC)cc1OC ZINC000004689195 440924022 /nfs/dbraw/zinc/92/40/22/440924022.db2.gz FMKGZOWXCGBOHW-UHFFFAOYSA-N 1 2 337.376 1.065 50 30 EDEALO Cc1csc(N2CC[N@@H+](CC(=O)N(C)C(C)(C)C#N)C[C@@H]2C)n1 ZINC000072279626 441218914 /nfs/dbraw/zinc/21/89/14/441218914.db2.gz XDCGKUADWCMZKP-ZDUSSCGKSA-N 1 2 335.477 1.723 50 30 EDEALO Cc1csc(N2CC[N@H+](CC(=O)N(C)C(C)(C)C#N)C[C@@H]2C)n1 ZINC000072279626 441218918 /nfs/dbraw/zinc/21/89/18/441218918.db2.gz XDCGKUADWCMZKP-ZDUSSCGKSA-N 1 2 335.477 1.723 50 30 EDEALO Cc1csc(N2CC[NH+](CC(=O)N(CCC#N)CCC#N)CC2)n1 ZINC000054989349 441609460 /nfs/dbraw/zinc/60/94/60/441609460.db2.gz STCMBHBAFLJOPH-UHFFFAOYSA-N 1 2 346.460 1.229 50 30 EDEALO Cn1cc(C#N)cc1C(=O)Nc1ccc(C[NH+]2CCOCC2)cn1 ZINC000095443704 441928874 /nfs/dbraw/zinc/92/88/74/441928874.db2.gz DUADKULVSBSCNO-UHFFFAOYSA-N 1 2 325.372 1.376 50 30 EDEALO N#Cc1ccc(C[NH+]2CCN(CCOC[C@@H]3CCCO3)CC2)cc1 ZINC000096421052 442123162 /nfs/dbraw/zinc/12/31/62/442123162.db2.gz LTUBZVVUSZMPHM-IBGZPJMESA-N 1 2 329.444 1.871 50 30 EDEALO Cc1nc(N2CCN(C(=O)NCC#Cc3ccccc3)CC2)cc[nH+]1 ZINC000097136604 442172417 /nfs/dbraw/zinc/17/24/17/442172417.db2.gz KYHFOVYOIICECM-UHFFFAOYSA-N 1 2 335.411 1.668 50 30 EDEALO N#Cc1ccsc1N1CC[C@H]([N@@H+]2CCC[C@H](CCC(N)=O)C2)C1=O ZINC000097013138 442155351 /nfs/dbraw/zinc/15/53/51/442155351.db2.gz IRAUCFQQRKKRCL-OCCSQVGLSA-N 1 2 346.456 1.703 50 30 EDEALO N#Cc1ccsc1N1CC[C@H]([N@H+]2CCC[C@H](CCC(N)=O)C2)C1=O ZINC000097013138 442155353 /nfs/dbraw/zinc/15/53/53/442155353.db2.gz IRAUCFQQRKKRCL-OCCSQVGLSA-N 1 2 346.456 1.703 50 30 EDEALO C[N@@H+]1CCO[C@H]2CN(Cc3ccc(C#N)cc3Br)C[C@@H]21 ZINC000097047162 442159306 /nfs/dbraw/zinc/15/93/06/442159306.db2.gz OGGAAXSTHARIHU-GJZGRUSLSA-N 1 2 336.233 1.836 50 30 EDEALO C[N@H+]1CCO[C@H]2CN(Cc3ccc(C#N)cc3Br)C[C@@H]21 ZINC000097047162 442159309 /nfs/dbraw/zinc/15/93/09/442159309.db2.gz OGGAAXSTHARIHU-GJZGRUSLSA-N 1 2 336.233 1.836 50 30 EDEALO CN1CCO[C@H]2C[N@H+](Cc3ccc(C#N)cc3Br)C[C@@H]21 ZINC000097047162 442159312 /nfs/dbraw/zinc/15/93/12/442159312.db2.gz OGGAAXSTHARIHU-GJZGRUSLSA-N 1 2 336.233 1.836 50 30 EDEALO CN1CCO[C@H]2C[N@@H+](Cc3ccc(C#N)cc3Br)C[C@@H]21 ZINC000097047162 442159317 /nfs/dbraw/zinc/15/93/17/442159317.db2.gz OGGAAXSTHARIHU-GJZGRUSLSA-N 1 2 336.233 1.836 50 30 EDEALO CCCN(CCC)S(=O)(=O)N1CC[NH+]([C@H]2CC[C@@H](C#N)C2)CC1 ZINC000330453562 535326138 /nfs/dbraw/zinc/32/61/38/535326138.db2.gz LKEQPWJREBGVFO-CVEARBPZSA-N 1 2 342.509 1.663 50 30 EDEALO Cc1nc(NC2=[NH+]CN(C[C@H]3CCCO3)CN2)nc2ccccc12 ZINC000019324549 202004843 /nfs/dbraw/zinc/00/48/43/202004843.db2.gz WPMRGEVZGVFJJX-CYBMUJFWSA-N 1 2 326.404 1.515 50 30 EDEALO C#CC[NH+]1CCN(C(=O)NCc2c(F)c(F)cc(F)c2F)CC1 ZINC000089906332 201371045 /nfs/dbraw/zinc/37/10/45/201371045.db2.gz DRIGDPLEWZSIFM-UHFFFAOYSA-N 1 2 329.297 1.703 50 30 EDEALO N#Cc1ccccc1OCC[NH+]1CCN(C[C@H](O)c2ccco2)CC1 ZINC000069628271 203029013 /nfs/dbraw/zinc/02/90/13/203029013.db2.gz QUUIZXRQPGMPRM-KRWDZBQOSA-N 1 2 341.411 1.881 50 30 EDEALO C=C(C)C[NH+]1CCN(S(=O)(=O)c2ccc(NC(C)=O)cc2)CC1 ZINC000095405721 218341218 /nfs/dbraw/zinc/34/12/18/218341218.db2.gz JPSOBTRDTKNTEH-UHFFFAOYSA-N 1 2 337.445 1.527 50 30 EDEALO C=CCN1CC[C@H](N(CC[NH+]2CCOCC2)c2ccccc2)C1=O ZINC000225627439 258005475 /nfs/dbraw/zinc/00/54/75/258005475.db2.gz PPJQEADWWSRHLT-SFHVURJKSA-N 1 2 329.444 1.612 50 30 EDEALO C=CCN1C[C@H](C(=O)N2CCC(Oc3cc[nH+]cc3)CC2)CC1=O ZINC000065435832 258012098 /nfs/dbraw/zinc/01/20/98/258012098.db2.gz UCOJXRCBECYVOI-CQSZACIVSA-N 1 2 329.400 1.486 50 30 EDEALO COc1ccc(C(=O)ONC(=[NH2+])[C@@H]2COc3ccccc3O2)cc1 ZINC000008552922 441095226 /nfs/dbraw/zinc/09/52/26/441095226.db2.gz DBJVHXMZWZXVPI-HNNXBMFYSA-N 1 2 328.324 1.964 50 30 EDEALO C=CCN(C(=O)Cc1c[nH+]c2c(C)cccn12)[C@@H]1CCS(=O)(=O)C1 ZINC000065372212 441419693 /nfs/dbraw/zinc/41/96/93/441419693.db2.gz OJCWEJYGCBZZMH-CQSZACIVSA-N 1 2 347.440 1.387 50 30 EDEALO CC(C)[C@H](C#N)N1CCN(C(=O)C[N@H+](C)[C@H](C)c2ccccn2)CC1 ZINC000110705768 441523067 /nfs/dbraw/zinc/52/30/67/441523067.db2.gz IFVMZVYCVLPPIO-AEFFLSMTSA-N 1 2 343.475 1.767 50 30 EDEALO CC(C)[C@H](C#N)N1CCN(C(=O)C[N@@H+](C)[C@H](C)c2ccccn2)CC1 ZINC000110705768 441523071 /nfs/dbraw/zinc/52/30/71/441523071.db2.gz IFVMZVYCVLPPIO-AEFFLSMTSA-N 1 2 343.475 1.767 50 30 EDEALO N#CCCCS(=O)(=O)N1CC[NH+](CCc2cccs2)CC1 ZINC000264794626 443428902 /nfs/dbraw/zinc/42/89/02/443428902.db2.gz YEWLECKUSQTWQA-UHFFFAOYSA-N 1 2 327.475 1.542 50 30 EDEALO CC(C)(C)c1nc(CC(=O)N[C@H](CO)C[NH+]2CCOCC2)cs1 ZINC000328590019 444388841 /nfs/dbraw/zinc/38/88/41/444388841.db2.gz WBGICPVLPDEUPZ-ZDUSSCGKSA-N 1 2 341.477 1.633 50 30 EDEALO COCCn1cc(C[NH+]2CCN(c3ccc(C#N)cc3F)CC2)cn1 ZINC000390834789 447501901 /nfs/dbraw/zinc/50/19/01/447501901.db2.gz ZATUJEVHNIBNEQ-UHFFFAOYSA-N 1 2 343.406 1.862 50 30 EDEALO N#C[C@@H](c1ccccc1)N1CC[NH+](CC(=O)NCC2CCC2)CC1 ZINC000088523815 526498056 /nfs/dbraw/zinc/49/80/56/526498056.db2.gz LWLJNIXFFGHLSU-SFHVURJKSA-N 1 2 326.444 1.785 50 30 EDEALO CC[C@@](C)(CNS(=O)(=O)c1cccc(C#N)c1)[NH+]1CCOCC1 ZINC000030425465 202196102 /nfs/dbraw/zinc/19/61/02/202196102.db2.gz VDHIZWHFOKQLCV-INIZCTEOSA-N 1 2 337.445 1.337 50 30 EDEALO CCc1ccc2c(C[NH+]3CCN(C(=O)CC#N)CC3)cc(=O)oc2c1 ZINC000328600573 258041733 /nfs/dbraw/zinc/04/17/33/258041733.db2.gz YSWKBXBVPXBZFC-UHFFFAOYSA-N 1 2 339.395 1.913 50 30 EDEALO C[C@H](C(=O)N1CCCC1)[NH+]1CCN(c2ccc(C#N)cc2F)CC1 ZINC000058323037 441179390 /nfs/dbraw/zinc/17/93/90/441179390.db2.gz PTPIJGADOILLKK-CQSZACIVSA-N 1 2 330.407 1.830 50 30 EDEALO N#Cc1ccc(N2CCC[N@@H+](CC(=O)Nc3nncs3)CC2)cc1 ZINC000052800768 441475540 /nfs/dbraw/zinc/47/55/40/441475540.db2.gz FUKXSYGVGFRMON-UHFFFAOYSA-N 1 2 342.428 1.561 50 30 EDEALO N#Cc1ccc(N2CCC[N@H+](CC(=O)Nc3nncs3)CC2)cc1 ZINC000052800768 441475545 /nfs/dbraw/zinc/47/55/45/441475545.db2.gz FUKXSYGVGFRMON-UHFFFAOYSA-N 1 2 342.428 1.561 50 30 EDEALO C=CCn1c(NCCCn2cc[nH+]c2)nc2c(C)nn(C)c2c1=O ZINC000032502072 441559590 /nfs/dbraw/zinc/55/95/90/441559590.db2.gz OVCRCHUUVFBOAQ-UHFFFAOYSA-N 1 2 327.392 1.323 50 30 EDEALO N#Cc1oc2ccccc2c1NC(=O)C[N@H+]1CCC[C@H](C(N)=O)C1 ZINC000040473975 441622556 /nfs/dbraw/zinc/62/25/56/441622556.db2.gz MDPZHCCEYDJPNZ-NSHDSACASA-N 1 2 326.356 1.440 50 30 EDEALO N#Cc1oc2ccccc2c1NC(=O)C[N@@H+]1CCC[C@H](C(N)=O)C1 ZINC000040473975 441622561 /nfs/dbraw/zinc/62/25/61/441622561.db2.gz MDPZHCCEYDJPNZ-NSHDSACASA-N 1 2 326.356 1.440 50 30 EDEALO COCCn1cc[nH+]c1[C@H]1CCCN(C(=O)c2ccc(C#N)nc2)C1 ZINC000095502988 441939942 /nfs/dbraw/zinc/93/99/42/441939942.db2.gz XBRAHPNYCBCIPD-HNNXBMFYSA-N 1 2 339.399 1.816 50 30 EDEALO C[C@H](C(=O)N(C)CCC#N)N1CC[NH+]([C@H](C)c2cccnc2)CC1 ZINC000096424333 442125031 /nfs/dbraw/zinc/12/50/31/442125031.db2.gz YHAAGDUUQWHRPC-HZPDHXFCSA-N 1 2 329.448 1.521 50 30 EDEALO C[C@H](C(=O)N(C)CCC#N)[NH+]1CCN([C@H](C)c2cccnc2)CC1 ZINC000096424333 442125033 /nfs/dbraw/zinc/12/50/33/442125033.db2.gz YHAAGDUUQWHRPC-HZPDHXFCSA-N 1 2 329.448 1.521 50 30 EDEALO C[C@H]1CN(Cc2ccc(C#N)cc2)CC[N@@H+]1C[C@H](O)C(F)(F)F ZINC000408514968 447668852 /nfs/dbraw/zinc/66/88/52/447668852.db2.gz BPNSLISTGDHHDU-WFASDCNBSA-N 1 2 327.350 1.988 50 30 EDEALO C[C@H]1CN(Cc2ccc(C#N)cc2)CC[N@H+]1C[C@H](O)C(F)(F)F ZINC000408514968 447668858 /nfs/dbraw/zinc/66/88/58/447668858.db2.gz BPNSLISTGDHHDU-WFASDCNBSA-N 1 2 327.350 1.988 50 30 EDEALO Cc1cc(C)n(C2C[NH+](C[C@H](O)COc3ccc(C#N)cc3)C2)n1 ZINC000071880686 215914446 /nfs/dbraw/zinc/91/44/46/215914446.db2.gz AMPDWLGPJLDQOH-KRWDZBQOSA-N 1 2 326.400 1.668 50 30 EDEALO N#Cc1ccc(OCCNC(=O)[C@@H]2COCC[N@@H+]2C2CCCC2)cc1 ZINC000193357040 240130519 /nfs/dbraw/zinc/13/05/19/240130519.db2.gz XGJVTVQREQELLS-SFHVURJKSA-N 1 2 343.427 1.697 50 30 EDEALO N#Cc1ccc(OCCNC(=O)[C@@H]2COCC[N@H+]2C2CCCC2)cc1 ZINC000193357040 240130527 /nfs/dbraw/zinc/13/05/27/240130527.db2.gz XGJVTVQREQELLS-SFHVURJKSA-N 1 2 343.427 1.697 50 30 EDEALO NC(=O)[C@H]1Cc2ccccc2C[N@@H+]1Cc1cc(C#CCO)cs1 ZINC000215775448 241146139 /nfs/dbraw/zinc/14/61/39/241146139.db2.gz JBSDNSDEEPRNMT-QGZVFWFLSA-N 1 2 326.421 1.504 50 30 EDEALO NC(=O)[C@H]1Cc2ccccc2C[N@H+]1Cc1cc(C#CCO)cs1 ZINC000215775448 241146146 /nfs/dbraw/zinc/14/61/46/241146146.db2.gz JBSDNSDEEPRNMT-QGZVFWFLSA-N 1 2 326.421 1.504 50 30 EDEALO N#Cc1ccc(C(=O)N2CCN(c3[nH]c4ccccc4[nH+]3)CC2)nc1 ZINC000095453503 218397314 /nfs/dbraw/zinc/39/73/14/218397314.db2.gz BKGORDMUYNLVES-UHFFFAOYSA-N 1 2 332.367 1.792 50 30 EDEALO C#CC[NH+]1CCC(C(=O)Nc2ccc3c(c2)S(=O)(=O)C=C3)CC1 ZINC000069595920 258006212 /nfs/dbraw/zinc/00/62/12/258006212.db2.gz JTUDIPOVYLQUFF-UHFFFAOYSA-N 1 2 330.409 1.728 50 30 EDEALO C[C@@H]1CN(C(=O)C[NH+]2CCN(c3cccc(F)c3C#N)CC2)CCO1 ZINC000029858971 135744967 /nfs/dbraw/zinc/74/49/67/135744967.db2.gz SHMRGEWQANDEDD-CQSZACIVSA-N 1 2 346.406 1.067 50 30 EDEALO COc1c2c(cc3c1[C@@H](C#CCN1CCOCC1)[N@H+](C)CC3)OCO2 ZINC000020113186 286188689 /nfs/dbraw/zinc/18/86/89/286188689.db2.gz OVRLSHYXGLFVRF-OAHLLOKOSA-N 1 2 344.411 1.289 50 30 EDEALO COc1c2c(cc3c1[C@@H](C#CCN1CCOCC1)[N@@H+](C)CC3)OCO2 ZINC000020113186 286188690 /nfs/dbraw/zinc/18/86/90/286188690.db2.gz OVRLSHYXGLFVRF-OAHLLOKOSA-N 1 2 344.411 1.289 50 30 EDEALO N#Cc1ccsc1NC(=O)C[N@@H+]1CCCC[C@H]1Cn1cncn1 ZINC000071876164 441179616 /nfs/dbraw/zinc/17/96/16/441179616.db2.gz LNQPIIFABDSWOO-ZDUSSCGKSA-N 1 2 330.417 1.704 50 30 EDEALO N#Cc1ccsc1NC(=O)C[N@H+]1CCCC[C@H]1Cn1cncn1 ZINC000071876164 441179618 /nfs/dbraw/zinc/17/96/18/441179618.db2.gz LNQPIIFABDSWOO-ZDUSSCGKSA-N 1 2 330.417 1.704 50 30 EDEALO C[C@H](C#N)CN(C)C(=O)NCc1ccc(N2CCO[C@H](C)C2)[nH+]c1 ZINC000106567186 441358139 /nfs/dbraw/zinc/35/81/39/441358139.db2.gz GSWKBFTVBXYOJJ-ZIAGYGMSSA-N 1 2 331.420 1.608 50 30 EDEALO N#Cc1ccc(OCC[NH+]2CCN(C(=O)c3ccoc3)CC2)cc1 ZINC000028976917 441442611 /nfs/dbraw/zinc/44/26/11/441442611.db2.gz WOKCDLZOOPZDOL-UHFFFAOYSA-N 1 2 325.368 1.988 50 30 EDEALO COc1ccc(NC(=O)[C@H](C)O[NH+]=C(N)C(C)(C)OC)c(OC)c1 ZINC000075092363 441492730 /nfs/dbraw/zinc/49/27/30/441492730.db2.gz MMBPEIYKEASTJW-JTQLQIEISA-N 1 2 339.392 1.745 50 30 EDEALO CC(=O)N(C)C1CCN(c2[nH+]cnc3c2cnn3CCC#N)CC1 ZINC000065542874 441455818 /nfs/dbraw/zinc/45/58/18/441455818.db2.gz OWCBJISQXHLBFE-UHFFFAOYSA-N 1 2 327.392 1.187 50 30 EDEALO C#CC[NH+]1CCN(C(=O)N[C@H]2CCC[C@H](C(=O)NC(C)C)C2)CC1 ZINC000089899453 441592482 /nfs/dbraw/zinc/59/24/82/441592482.db2.gz ZFOHAYXMLJPCNE-HOTGVXAUSA-N 1 2 334.464 1.030 50 30 EDEALO C#CCNC(=O)C[N@H+]1CCCN(C(=O)c2sccc2CC)CC1 ZINC000069920658 442074873 /nfs/dbraw/zinc/07/48/73/442074873.db2.gz YJNDZYLDYMZPLN-UHFFFAOYSA-N 1 2 333.457 1.208 50 30 EDEALO C#CCNC(=O)C[N@@H+]1CCCN(C(=O)c2sccc2CC)CC1 ZINC000069920658 442074877 /nfs/dbraw/zinc/07/48/77/442074877.db2.gz YJNDZYLDYMZPLN-UHFFFAOYSA-N 1 2 333.457 1.208 50 30 EDEALO C=CC[NH+]1CCN(C(=O)[C@H]2N(C(C)C)C(=O)C23CCCCC3)CC1 ZINC000257188293 443120534 /nfs/dbraw/zinc/12/05/34/443120534.db2.gz FDLQQZNSMNNTCS-MRXNPFEDSA-N 1 2 333.476 1.886 50 30 EDEALO O=C(NCc1[nH+]ccn1CC(F)(F)F)N1CCO[C@]2(CCOC2)C1 ZINC000329902525 444760031 /nfs/dbraw/zinc/76/00/31/444760031.db2.gz PMERUVLVDXELLH-CYBMUJFWSA-N 1 2 348.325 1.351 50 30 EDEALO C=CCN(C(=O)[C@H]1CC(=O)N(CC[NH+]2CCOCC2)C1)C1CCCC1 ZINC000069483942 518737851 /nfs/dbraw/zinc/73/78/51/518737851.db2.gz XXOTZLKBLFOGNA-INIZCTEOSA-N 1 2 349.475 1.124 50 30 EDEALO N#Cc1oc2ccccc2c1NC(=O)C[N@H+]1CCC[C@@H](C(N)=O)C1 ZINC000040473976 213311461 /nfs/dbraw/zinc/31/14/61/213311461.db2.gz MDPZHCCEYDJPNZ-LLVKDONJSA-N 1 2 326.356 1.440 50 30 EDEALO N#Cc1oc2ccccc2c1NC(=O)C[N@@H+]1CCC[C@@H](C(N)=O)C1 ZINC000040473976 213311464 /nfs/dbraw/zinc/31/14/64/213311464.db2.gz MDPZHCCEYDJPNZ-LLVKDONJSA-N 1 2 326.356 1.440 50 30 EDEALO Cn1c(Cn2cc[nH+]c2)nnc1C1CCN(c2cccc(C#N)n2)CC1 ZINC000091410097 218000645 /nfs/dbraw/zinc/00/06/45/218000645.db2.gz MLROQLKXSYNEGL-UHFFFAOYSA-N 1 2 348.414 1.711 50 30 EDEALO O=C(C#Cc1ccc2c(c1)OCO2)NCCc1cn2c([nH+]1)CCCC2 ZINC000095416535 218355489 /nfs/dbraw/zinc/35/54/89/218355489.db2.gz AFISAGQDZNRODP-UHFFFAOYSA-N 1 2 337.379 1.659 50 30 EDEALO N#Cc1cccnc1NCCNC(=O)C[N@@H+]1CCc2sccc2C1 ZINC000058859021 441215994 /nfs/dbraw/zinc/21/59/94/441215994.db2.gz UUPCPIMKXCLWDU-UHFFFAOYSA-N 1 2 341.440 1.601 50 30 EDEALO N#Cc1cccnc1NCCNC(=O)C[N@H+]1CCc2sccc2C1 ZINC000058859021 441215996 /nfs/dbraw/zinc/21/59/96/441215996.db2.gz UUPCPIMKXCLWDU-UHFFFAOYSA-N 1 2 341.440 1.601 50 30 EDEALO C#CC[N@H+]1CCC[C@H]1C(=O)Nc1cc(-n2nnnc2C)ccc1F ZINC000072277467 441217561 /nfs/dbraw/zinc/21/75/61/441217561.db2.gz RIODYNJZWVNWHN-HNNXBMFYSA-N 1 2 328.351 1.146 50 30 EDEALO C#CC[N@@H+]1CCC[C@H]1C(=O)Nc1cc(-n2nnnc2C)ccc1F ZINC000072277467 441217564 /nfs/dbraw/zinc/21/75/64/441217564.db2.gz RIODYNJZWVNWHN-HNNXBMFYSA-N 1 2 328.351 1.146 50 30 EDEALO C=CCn1c(=O)[nH]c(O)c([C@@H]2[NH2+]CCc3c4ccccc4[nH]c32)c1=O ZINC000018205663 441249430 /nfs/dbraw/zinc/24/94/30/441249430.db2.gz MIYKTYQBWVCJOP-HNNXBMFYSA-N 1 2 338.367 1.145 50 30 EDEALO C=CCn1c(O)c([C@@H]2[NH2+]CCc3c4ccccc4[nH]c32)c(=O)[nH]c1=O ZINC000018205663 441249433 /nfs/dbraw/zinc/24/94/33/441249433.db2.gz MIYKTYQBWVCJOP-HNNXBMFYSA-N 1 2 338.367 1.145 50 30 EDEALO C[N@@H+]1CCO[C@@H]2CN(Cc3ccc(C#N)cc3Br)C[C@H]21 ZINC000108463185 441455640 /nfs/dbraw/zinc/45/56/40/441455640.db2.gz OGGAAXSTHARIHU-HUUCEWRRSA-N 1 2 336.233 1.836 50 30 EDEALO C[N@H+]1CCO[C@@H]2CN(Cc3ccc(C#N)cc3Br)C[C@H]21 ZINC000108463185 441455643 /nfs/dbraw/zinc/45/56/43/441455643.db2.gz OGGAAXSTHARIHU-HUUCEWRRSA-N 1 2 336.233 1.836 50 30 EDEALO CN1CCO[C@@H]2C[N@H+](Cc3ccc(C#N)cc3Br)C[C@H]21 ZINC000108463185 441455646 /nfs/dbraw/zinc/45/56/46/441455646.db2.gz OGGAAXSTHARIHU-HUUCEWRRSA-N 1 2 336.233 1.836 50 30 EDEALO CN1CCO[C@@H]2C[N@@H+](Cc3ccc(C#N)cc3Br)C[C@H]21 ZINC000108463185 441455650 /nfs/dbraw/zinc/45/56/50/441455650.db2.gz OGGAAXSTHARIHU-HUUCEWRRSA-N 1 2 336.233 1.836 50 30 EDEALO COc1nccc(NCc2ccc[nH+]c2N2CCC[C@@H](O)C2)c1C#N ZINC000067713316 441670992 /nfs/dbraw/zinc/67/09/92/441670992.db2.gz ZIBOEIZPHVFTEA-CQSZACIVSA-N 1 2 339.399 1.930 50 30 EDEALO COc1nccc(NCc2ccc[nH+]c2N2CCC[C@H](O)C2)c1C#N ZINC000067713315 441671585 /nfs/dbraw/zinc/67/15/85/441671585.db2.gz ZIBOEIZPHVFTEA-AWEZNQCLSA-N 1 2 339.399 1.930 50 30 EDEALO CN(CCC#N)C(=O)C[N@@H+]1CC[C@@H](NC(=O)Nc2ccc(F)cc2)C1 ZINC000069418583 441930254 /nfs/dbraw/zinc/93/02/54/441930254.db2.gz QDSZABUQKMERFP-OAHLLOKOSA-N 1 2 347.394 1.394 50 30 EDEALO CN(CCC#N)C(=O)C[N@H+]1CC[C@@H](NC(=O)Nc2ccc(F)cc2)C1 ZINC000069418583 441930257 /nfs/dbraw/zinc/93/02/57/441930257.db2.gz QDSZABUQKMERFP-OAHLLOKOSA-N 1 2 347.394 1.394 50 30 EDEALO C=CCN(C(=O)[C@@H]1CC(=O)N(CC[NH+]2CCOCC2)C1)C1CCCC1 ZINC000069483940 441947466 /nfs/dbraw/zinc/94/74/66/441947466.db2.gz XXOTZLKBLFOGNA-MRXNPFEDSA-N 1 2 349.475 1.124 50 30 EDEALO C[C@H](C[S@](C)=O)[N@H+](C)[C@@H]1CCCN(c2ccc(C#N)cc2)C1=O ZINC000192776561 442685678 /nfs/dbraw/zinc/68/56/78/442685678.db2.gz LIXAOUYXVNXJJA-SVLHDBBDSA-N 1 2 333.457 1.752 50 30 EDEALO C[C@H](C[S@](C)=O)[N@@H+](C)[C@@H]1CCCN(c2ccc(C#N)cc2)C1=O ZINC000192776561 442685679 /nfs/dbraw/zinc/68/56/79/442685679.db2.gz LIXAOUYXVNXJJA-SVLHDBBDSA-N 1 2 333.457 1.752 50 30 EDEALO C[C@@H](C#N)C[N@H+](C)[C@H](C)C(=O)N1CCN(c2ccc(F)cc2)CC1 ZINC000239539273 443199672 /nfs/dbraw/zinc/19/96/72/443199672.db2.gz AWAUGJVXXJQDQV-LSDHHAIUSA-N 1 2 332.423 1.954 50 30 EDEALO C[C@@H](C#N)C[N@@H+](C)[C@H](C)C(=O)N1CCN(c2ccc(F)cc2)CC1 ZINC000239539273 443199675 /nfs/dbraw/zinc/19/96/75/443199675.db2.gz AWAUGJVXXJQDQV-LSDHHAIUSA-N 1 2 332.423 1.954 50 30 EDEALO C=CCOc1ccccc1CNC(=O)N1CC[C@H]2OCC[N@@H+](C)[C@H]2C1 ZINC000332472851 444516303 /nfs/dbraw/zinc/51/63/03/444516303.db2.gz UBCNFNMSOLEDIO-FUHWJXTLSA-N 1 2 345.443 1.866 50 30 EDEALO C=CCOc1ccccc1CNC(=O)N1CC[C@H]2OCC[N@H+](C)[C@H]2C1 ZINC000332472851 444516306 /nfs/dbraw/zinc/51/63/06/444516306.db2.gz UBCNFNMSOLEDIO-FUHWJXTLSA-N 1 2 345.443 1.866 50 30 EDEALO C[C@@H]1CN(C([O-])=[NH+][C@@H]2CCc3[nH]c[nH+]c3C2)CCN1CC(F)(F)F ZINC000329702477 444686113 /nfs/dbraw/zinc/68/61/13/444686113.db2.gz HVJOFJLIMFZTBU-GHMZBOCLSA-N 1 2 345.369 1.749 50 30 EDEALO C[C@@H]1CN(C([O-])=[NH+][C@@H]2CCc3[nH+]c[nH]c3C2)CCN1CC(F)(F)F ZINC000329702477 444686115 /nfs/dbraw/zinc/68/61/15/444686115.db2.gz HVJOFJLIMFZTBU-GHMZBOCLSA-N 1 2 345.369 1.749 50 30 EDEALO C[C@H]1CN(Cc2ccc(C#N)cc2)CC[N@@H+]1C[C@@H](O)C(F)(F)F ZINC000408514967 447669125 /nfs/dbraw/zinc/66/91/25/447669125.db2.gz BPNSLISTGDHHDU-SWLSCSKDSA-N 1 2 327.350 1.988 50 30 EDEALO C[C@H]1CN(Cc2ccc(C#N)cc2)CC[N@H+]1C[C@@H](O)C(F)(F)F ZINC000408514967 447669131 /nfs/dbraw/zinc/66/91/31/447669131.db2.gz BPNSLISTGDHHDU-SWLSCSKDSA-N 1 2 327.350 1.988 50 30 EDEALO Cc1cc(C[NH+]2CCN(CC(=O)NC3(C#N)CCCCC3)CC2)on1 ZINC000022253411 524693568 /nfs/dbraw/zinc/69/35/68/524693568.db2.gz DOICMYOARRALEI-UHFFFAOYSA-N 1 2 345.447 1.443 50 30 EDEALO N#Cc1ccc(CN2CC[NH+](CC(=O)N3CCCCC3)CC2)c(F)c1 ZINC000022849459 212327838 /nfs/dbraw/zinc/32/78/38/212327838.db2.gz KMGPYPHKXQIATB-UHFFFAOYSA-N 1 2 344.434 1.827 50 30 EDEALO N#Cc1cc(C[NH+]2CCOCC2)cn(CCOc2ccccc2)c1=O ZINC000408518528 250299265 /nfs/dbraw/zinc/29/92/65/250299265.db2.gz MDWZNQNLFCEUOR-UHFFFAOYSA-N 1 2 339.395 1.631 50 30 EDEALO C=CC[C@]1(Cl)C(=O)C(Cl)=C(N2CC[NH+](C)CC2)C1(OC)OC ZINC000020081717 258056952 /nfs/dbraw/zinc/05/69/52/258056952.db2.gz MTAQOUFKTSAFTA-AWEZNQCLSA-N 1 2 349.258 1.810 50 30 EDEALO C#CC[C@H](CC)NC(=O)N1CC[NH+]([C@H](C)C(=O)N2CCCC2)CC1 ZINC000087124006 441481180 /nfs/dbraw/zinc/48/11/80/441481180.db2.gz ZLHSVSDXZCVYSZ-CVEARBPZSA-N 1 2 334.464 1.126 50 30 EDEALO N#CCCn1ncc2c1nc[nH+]c2NC[C@@H](O)COc1ccccc1 ZINC000097200137 442183720 /nfs/dbraw/zinc/18/37/20/442183720.db2.gz WMGVJURZHNRNCZ-CYBMUJFWSA-N 1 2 338.371 1.592 50 30 EDEALO N#Cc1ccc(NC[C@H]2CC[N@@H+](CC(=O)Nc3nncs3)C2)nc1 ZINC000097200714 442184775 /nfs/dbraw/zinc/18/47/75/442184775.db2.gz CKIDOMZZCULGEY-GFCCVEGCSA-N 1 2 343.416 1.177 50 30 EDEALO N#Cc1ccc(NC[C@H]2CC[N@H+](CC(=O)Nc3nncs3)C2)nc1 ZINC000097200714 442184780 /nfs/dbraw/zinc/18/47/80/442184780.db2.gz CKIDOMZZCULGEY-GFCCVEGCSA-N 1 2 343.416 1.177 50 30 EDEALO N#Cc1ccsc1N1CC[C@H]([N@@H+]2CCC[C@@H](CCC(N)=O)C2)C1=O ZINC000222088789 443075211 /nfs/dbraw/zinc/07/52/11/443075211.db2.gz IRAUCFQQRKKRCL-JSGCOSHPSA-N 1 2 346.456 1.703 50 30 EDEALO N#Cc1ccsc1N1CC[C@H]([N@H+]2CCC[C@@H](CCC(N)=O)C2)C1=O ZINC000222088789 443075213 /nfs/dbraw/zinc/07/52/13/443075213.db2.gz IRAUCFQQRKKRCL-JSGCOSHPSA-N 1 2 346.456 1.703 50 30 EDEALO CCOc1cccc(/C=[NH+]\C[C@@H]2CCN(S(C)(=O)=O)C2)c1O ZINC000255865084 443112472 /nfs/dbraw/zinc/11/24/72/443112472.db2.gz RBVRDUYKPGZZTE-KPENOIPVSA-N 1 2 326.418 1.491 50 30 EDEALO C[N@H+](CCC#N)C[C@H](O)CN1CCc2[nH]c3ccc(F)cc3c2C1 ZINC000408522689 447673986 /nfs/dbraw/zinc/67/39/86/447673986.db2.gz CBJGTVDCWPPPSJ-AWEZNQCLSA-N 1 2 330.407 1.871 50 30 EDEALO C[N@@H+](CCC#N)C[C@H](O)CN1CCc2[nH]c3ccc(F)cc3c2C1 ZINC000408522689 447673989 /nfs/dbraw/zinc/67/39/89/447673989.db2.gz CBJGTVDCWPPPSJ-AWEZNQCLSA-N 1 2 330.407 1.871 50 30 EDEALO CN(CCC#N)C[C@H](O)C[N@@H+]1CCc2[nH]c3ccc(F)cc3c2C1 ZINC000408522689 447673997 /nfs/dbraw/zinc/67/39/97/447673997.db2.gz CBJGTVDCWPPPSJ-AWEZNQCLSA-N 1 2 330.407 1.871 50 30 EDEALO CN(CCC#N)C[C@H](O)C[N@H+]1CCc2[nH]c3ccc(F)cc3c2C1 ZINC000408522689 447674002 /nfs/dbraw/zinc/67/40/02/447674002.db2.gz CBJGTVDCWPPPSJ-AWEZNQCLSA-N 1 2 330.407 1.871 50 30 EDEALO C=CCN(Cc1cccc(OC)c1)C(=O)[C@H](C)[NH+]1CCN(C)CC1 ZINC000055107887 518784843 /nfs/dbraw/zinc/78/48/43/518784843.db2.gz SLVLOBBIOFXJGK-INIZCTEOSA-N 1 2 331.460 1.846 50 30 EDEALO C=CCNC(=O)NC(=O)C[N@H+]1CCC[C@@H]1c1cc(OC)ccc1OC ZINC000015518377 518906370 /nfs/dbraw/zinc/90/63/70/518906370.db2.gz RYNCUWUKIYIAOS-OAHLLOKOSA-N 1 2 347.415 1.853 50 30 EDEALO C=CCNC(=O)NC(=O)C[N@@H+]1CCC[C@@H]1c1cc(OC)ccc1OC ZINC000015518377 518906376 /nfs/dbraw/zinc/90/63/76/518906376.db2.gz RYNCUWUKIYIAOS-OAHLLOKOSA-N 1 2 347.415 1.853 50 30 EDEALO O=C(C[NH+]1CCN(Cc2nc3ccsc3c(=O)[nH]2)CC1)NC1CC1 ZINC000022779115 527437546 /nfs/dbraw/zinc/43/75/46/527437546.db2.gz SUCYUQSBEDINKT-UHFFFAOYSA-N 1 2 347.444 1.221 50 30 EDEALO COc1cc(/C=[NH+]/CCc2ccc(S(N)(=O)=O)cc2)ccc1O ZINC000003182098 209973840 /nfs/dbraw/zinc/97/38/40/209973840.db2.gz WYVKCOUMNUKEEC-WOJGMQOQSA-N 1 2 334.397 1.710 50 30 EDEALO C[N@@H+]1CCc2c(C#N)c(N3CCOCC3)nc(N3CCCC3)c2C1 ZINC000019952356 283171472 /nfs/dbraw/zinc/17/14/72/283171472.db2.gz PHQGZUKNJORGST-UHFFFAOYSA-N 1 2 327.432 1.378 50 30 EDEALO C[N@H+]1CCc2c(C#N)c(N3CCOCC3)nc(N3CCCC3)c2C1 ZINC000019952356 283171474 /nfs/dbraw/zinc/17/14/74/283171474.db2.gz PHQGZUKNJORGST-UHFFFAOYSA-N 1 2 327.432 1.378 50 30 EDEALO Cc1nc(C(=O)N2CCC[N@@H+](Cc3cnn(C)c3)CC2)ccc1C#N ZINC000072279823 216108433 /nfs/dbraw/zinc/10/84/33/216108433.db2.gz SSMKNCVOGYIRRP-UHFFFAOYSA-N 1 2 338.415 1.343 50 30 EDEALO Cc1nc(C(=O)N2CCC[N@H+](Cc3cnn(C)c3)CC2)ccc1C#N ZINC000072279823 216108436 /nfs/dbraw/zinc/10/84/36/216108436.db2.gz SSMKNCVOGYIRRP-UHFFFAOYSA-N 1 2 338.415 1.343 50 30 EDEALO COc1ccc(-c2nc(C#N)c(NCC[NH+]3CCOCC3)o2)cc1 ZINC000019898464 212081128 /nfs/dbraw/zinc/08/11/28/212081128.db2.gz JAWIQHYTLIQNEF-UHFFFAOYSA-N 1 2 328.372 1.966 50 30 EDEALO CC12CN3C[NH+](C1)CC(C)(C3)C2/N=C/c1cc2ccccc2[nH]c1=O ZINC000079485030 278478043 /nfs/dbraw/zinc/47/80/43/278478043.db2.gz NVCDAMRIFVZLRN-ODCIPOBUSA-N 1 2 336.439 1.931 50 30 EDEALO C[C@@H](Oc1cccc(C#N)c1)C(=O)N1CCN(Cc2[nH]cc[nH+]2)CC1 ZINC000072282100 441219438 /nfs/dbraw/zinc/21/94/38/441219438.db2.gz FVOTYMNMHRAFIN-CQSZACIVSA-N 1 2 339.399 1.393 50 30 EDEALO Cc1nc([C@H]2CCC[N@@H+]2C[C@@H](O)COc2ccc(C#N)cc2)no1 ZINC000108072882 441435612 /nfs/dbraw/zinc/43/56/12/441435612.db2.gz DYVWMDZVNJROQQ-GDBMZVCRSA-N 1 2 328.372 1.827 50 30 EDEALO Cc1nc([C@H]2CCC[N@H+]2C[C@@H](O)COc2ccc(C#N)cc2)no1 ZINC000108072882 441435615 /nfs/dbraw/zinc/43/56/15/441435615.db2.gz DYVWMDZVNJROQQ-GDBMZVCRSA-N 1 2 328.372 1.827 50 30 EDEALO N#Cc1ccc(N2CC[C@@H]([NH+]3CCN(c4ncccn4)CC3)C2=O)cc1 ZINC000028708755 441436358 /nfs/dbraw/zinc/43/63/58/441436358.db2.gz MVSDTESCESPCPU-QGZVFWFLSA-N 1 2 348.410 1.276 50 30 EDEALO CCc1nn(C)cc1C[NH2+][C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1C#N ZINC000097049756 442160072 /nfs/dbraw/zinc/16/00/72/442160072.db2.gz FWQBQLHODHGCQX-IUODEOHRSA-N 1 2 333.436 1.831 50 30 EDEALO C=CC[C@@H](CC)NC(=O)NC[C@]1([NH+]2CCOCC2)CCSC1 ZINC000252495410 443033425 /nfs/dbraw/zinc/03/34/25/443033425.db2.gz OPXMRQUXUBHLTL-GDBMZVCRSA-N 1 2 327.494 1.848 50 30 EDEALO N#Cc1ccccc1S(=O)(=O)N1CC[NH+](C[C@H]2CCCO2)CC1 ZINC000012598966 441136537 /nfs/dbraw/zinc/13/65/37/441136537.db2.gz ZPOVSMUKTOPQGC-OAHLLOKOSA-N 1 2 335.429 1.044 50 30 EDEALO N#Cc1ccc(N2CC[NH+](Cc3nc(N)c4ccccc4n3)CC2)nc1 ZINC000012631863 441137855 /nfs/dbraw/zinc/13/78/55/441137855.db2.gz FIPAPPPNBPOMKK-UHFFFAOYSA-N 1 2 345.410 1.801 50 30 EDEALO C=CCNC(=O)[C@H](C)[NH+]1CCN(C(=O)Cc2ccccc2C)CC1 ZINC000065605226 441468209 /nfs/dbraw/zinc/46/82/09/441468209.db2.gz HGSPCFNNKUVCSQ-INIZCTEOSA-N 1 2 329.444 1.372 50 30 EDEALO CCC[C@H]1C[N@H+](CC(=O)N2CCN([C@@H](C#N)C(C)C)CC2)CCO1 ZINC000089267460 441532956 /nfs/dbraw/zinc/53/29/56/441532956.db2.gz AVIZXHRKYPLLQE-IRXDYDNUSA-N 1 2 336.480 1.180 50 30 EDEALO CCC[C@H]1C[N@@H+](CC(=O)N2CCN([C@@H](C#N)C(C)C)CC2)CCO1 ZINC000089267460 441532960 /nfs/dbraw/zinc/53/29/60/441532960.db2.gz AVIZXHRKYPLLQE-IRXDYDNUSA-N 1 2 336.480 1.180 50 30 EDEALO C[C@H]1COCC[N@@H+]1CC(=O)N1CCN([C@@H](C#N)c2cccs2)CC1 ZINC000095986408 441971465 /nfs/dbraw/zinc/97/14/65/441971465.db2.gz WVKRMJBQHXWZEV-GJZGRUSLSA-N 1 2 348.472 1.178 50 30 EDEALO C[C@H]1COCC[N@H+]1CC(=O)N1CCN([C@@H](C#N)c2cccs2)CC1 ZINC000095986408 441971469 /nfs/dbraw/zinc/97/14/69/441971469.db2.gz WVKRMJBQHXWZEV-GJZGRUSLSA-N 1 2 348.472 1.178 50 30 EDEALO CC(=O)N1CC[NH+]([C@H]2CN(Cc3ccccc3C#N)C[C@@H]2C)CC1 ZINC000078896045 441989325 /nfs/dbraw/zinc/98/93/25/441989325.db2.gz BCOZRICNIQOZFF-KXBFYZLASA-N 1 2 326.444 1.543 50 30 EDEALO CN(C[C@H](O)C[NH+]1CCOCC1)c1cc(C#N)ccc1C(F)(F)F ZINC000097096842 442167577 /nfs/dbraw/zinc/16/75/77/442167577.db2.gz VKASPHQNOMHSSR-ZDUSSCGKSA-N 1 2 343.349 1.706 50 30 EDEALO N#Cc1cccc(OCC[NH+]2CCN(C(=O)c3ccoc3)CC2)c1 ZINC000051086801 214076385 /nfs/dbraw/zinc/07/63/85/214076385.db2.gz LSGUHMCWKDBQTN-UHFFFAOYSA-N 1 2 325.368 1.988 50 30 EDEALO N#Cc1cccc(C[NH+]2CCN(CC(=O)N3CCCCC3)CC2)c1 ZINC000023267548 212365524 /nfs/dbraw/zinc/36/55/24/212365524.db2.gz HFRFUDPDWWVTGO-UHFFFAOYSA-N 1 2 326.444 1.688 50 30 EDEALO N#Cc1cccc(CN2CC[NH+](CC(=O)N3CCCCC3)CC2)c1 ZINC000023267548 212365534 /nfs/dbraw/zinc/36/55/34/212365534.db2.gz HFRFUDPDWWVTGO-UHFFFAOYSA-N 1 2 326.444 1.688 50 30 EDEALO N#Cc1cccnc1N1CCC(NC(=O)c2ccc3[nH+]ccn3c2)CC1 ZINC000091737612 218055609 /nfs/dbraw/zinc/05/56/09/218055609.db2.gz QIQACZLYWNBUKM-UHFFFAOYSA-N 1 2 346.394 2.000 50 30 EDEALO C=CC[C@@]1(CO)CCCN(c2cc(N)[nH+]c(N3CCOCC3)n2)C1 ZINC000091858838 218078925 /nfs/dbraw/zinc/07/89/25/218078925.db2.gz NLQUENGYBDLAHC-QGZVFWFLSA-N 1 2 333.436 1.050 50 30 EDEALO C=CC[C@@]1(CO)CCCN(c2cc(N)nc(N3CCOCC3)[nH+]2)C1 ZINC000091858838 218078927 /nfs/dbraw/zinc/07/89/27/218078927.db2.gz NLQUENGYBDLAHC-QGZVFWFLSA-N 1 2 333.436 1.050 50 30 EDEALO C[C@H](C(=O)N(C)CCC#N)N1CC[NH+](Cc2cccc(O)c2)CC1 ZINC000081010827 441219476 /nfs/dbraw/zinc/21/94/76/441219476.db2.gz CQSPDSUAQOETHC-OAHLLOKOSA-N 1 2 330.432 1.270 50 30 EDEALO C[C@H](C(=O)N(C)CCC#N)[NH+]1CCN(Cc2cccc(O)c2)CC1 ZINC000081010827 441219479 /nfs/dbraw/zinc/21/94/79/441219479.db2.gz CQSPDSUAQOETHC-OAHLLOKOSA-N 1 2 330.432 1.270 50 30 EDEALO Cc1[nH+]c2n(c1C)CCN(CC(=O)N(CCC#N)Cc1ccco1)C2 ZINC000065464765 441438952 /nfs/dbraw/zinc/43/89/52/441438952.db2.gz QTDDMOATARXVBV-UHFFFAOYSA-N 1 2 341.415 1.851 50 30 EDEALO C=CCNC(=O)NC(=O)[C@@H](C)[N@H+](C)Cc1c(C)nc2sc(C)cn21 ZINC000097086158 442165586 /nfs/dbraw/zinc/16/55/86/442165586.db2.gz WKDWBKYBMOTADK-GFCCVEGCSA-N 1 2 349.460 1.845 50 30 EDEALO C=CCNC(=O)NC(=O)[C@@H](C)[N@@H+](C)Cc1c(C)nc2sc(C)cn21 ZINC000097086158 442165591 /nfs/dbraw/zinc/16/55/91/442165591.db2.gz WKDWBKYBMOTADK-GFCCVEGCSA-N 1 2 349.460 1.845 50 30 EDEALO Cn1cc(N2CCC[C@H](O[NH+]=C(N)c3cccc(Cl)c3)C2=O)cn1 ZINC000170642583 442240235 /nfs/dbraw/zinc/24/02/35/442240235.db2.gz OQIZECYJXWOYBZ-AWEZNQCLSA-N 1 2 347.806 1.906 50 30 EDEALO C[C@H](C(=O)N(C)CCC#N)[NH+]1CCN([C@@H](C#N)c2ccccc2)CC1 ZINC000078968967 518181456 /nfs/dbraw/zinc/18/14/56/518181456.db2.gz VITSELJSXQNWQI-AEFFLSMTSA-N 1 2 339.443 1.629 50 30 EDEALO CCn1ncc(Cl)c1C(=O)ONC(=[NH2+])c1ccc([N+](=O)[O-])cc1 ZINC000006556047 523690401 /nfs/dbraw/zinc/69/04/01/523690401.db2.gz HNYDONACIJTAFX-UHFFFAOYSA-N 1 2 337.723 1.942 50 30 EDEALO Cc1[nH]c([C@H]2CCCN2CC(=O)N(CCC#N)CCC#N)[nH+]c1C ZINC000952991756 708033054 /nfs/dbraw/zinc/03/30/54/708033054.db2.gz DWWSHCDFTKLMOJ-OAHLLOKOSA-N 1 2 328.420 1.819 50 30 EDEALO N#CC1(NC(=O)CN2CC[NH+](Cc3ccccc3F)CC2)CCCC1 ZINC000040460662 258059751 /nfs/dbraw/zinc/05/97/51/258059751.db2.gz IKDGRKQYOQQQOP-UHFFFAOYSA-N 1 2 344.434 1.896 50 30 EDEALO C[C@@H](CNS(=O)(=O)c1ccc(C#N)cc1)[N@H+]1C[C@@H](C)O[C@@H](C)C1 ZINC000026841001 441386366 /nfs/dbraw/zinc/38/63/66/441386366.db2.gz CDIJGVHKPXYSSX-MELADBBJSA-N 1 2 337.445 1.334 50 30 EDEALO C[C@@H](CNS(=O)(=O)c1ccc(C#N)cc1)[N@@H+]1C[C@@H](C)O[C@@H](C)C1 ZINC000026841001 441386370 /nfs/dbraw/zinc/38/63/70/441386370.db2.gz CDIJGVHKPXYSSX-MELADBBJSA-N 1 2 337.445 1.334 50 30 EDEALO N#Cc1ccc(NC(=O)NC[C@]2([NH+]3CCOCC3)CCSC2)cc1 ZINC000031095243 441513983 /nfs/dbraw/zinc/51/39/83/441513983.db2.gz DQJJMLBNKCNGKW-QGZVFWFLSA-N 1 2 346.456 1.888 50 30 EDEALO CC(C)(C#N)C(=O)N1CC[NH+](Cc2ccc3c(c2)OCCO3)CC1 ZINC000042105635 441705372 /nfs/dbraw/zinc/70/53/72/441705372.db2.gz KSBXWHPHOSLYEH-UHFFFAOYSA-N 1 2 329.400 1.652 50 30 EDEALO Cc1oc(NC(=O)C[N@@H+]2CCC[C@H]2Cn2cncn2)c(C#N)c1C ZINC000069597763 441984666 /nfs/dbraw/zinc/98/46/66/441984666.db2.gz NNLPLKBPTMRXOV-ZDUSSCGKSA-N 1 2 328.376 1.463 50 30 EDEALO Cc1oc(NC(=O)C[N@H+]2CCC[C@H]2Cn2cncn2)c(C#N)c1C ZINC000069597763 441984675 /nfs/dbraw/zinc/98/46/75/441984675.db2.gz NNLPLKBPTMRXOV-ZDUSSCGKSA-N 1 2 328.376 1.463 50 30 EDEALO COCC[N@@H+]1CCN(S(=O)(=O)c2cc(C#N)ccc2C)C[C@@H]1C ZINC000247064746 442832702 /nfs/dbraw/zinc/83/27/02/442832702.db2.gz KJYYSGUVERELOH-AWEZNQCLSA-N 1 2 337.445 1.208 50 30 EDEALO COCC[N@H+]1CCN(S(=O)(=O)c2cc(C#N)ccc2C)C[C@@H]1C ZINC000247064746 442832705 /nfs/dbraw/zinc/83/27/05/442832705.db2.gz KJYYSGUVERELOH-AWEZNQCLSA-N 1 2 337.445 1.208 50 30 EDEALO COC(=O)Cc1cccc(NC(=O)N2CCC(c3c[nH+]c[nH]3)CC2)n1 ZINC000328594897 444388647 /nfs/dbraw/zinc/38/86/47/444388647.db2.gz FTCZRWVGKHKNIK-UHFFFAOYSA-N 1 2 343.387 1.945 50 30 EDEALO COC(=O)Cc1cccc(NC(=O)N2CCC(c3c[nH]c[nH+]3)CC2)n1 ZINC000328594897 444388650 /nfs/dbraw/zinc/38/86/50/444388650.db2.gz FTCZRWVGKHKNIK-UHFFFAOYSA-N 1 2 343.387 1.945 50 30 EDEALO C=C(C)CNC(=O)C[C@@H]1C(=O)NCC[N@H+]1Cc1ccccc1OC ZINC000012385405 441132259 /nfs/dbraw/zinc/13/22/59/441132259.db2.gz FIHMXQGEJNQLBO-OAHLLOKOSA-N 1 2 331.416 1.078 50 30 EDEALO C=C(C)CNC(=O)C[C@@H]1C(=O)NCC[N@@H+]1Cc1ccccc1OC ZINC000012385405 441132263 /nfs/dbraw/zinc/13/22/63/441132263.db2.gz FIHMXQGEJNQLBO-OAHLLOKOSA-N 1 2 331.416 1.078 50 30 EDEALO N#Cc1ccnc(N2CC[NH+](Cn3nccc3-c3ccncc3)CC2)c1 ZINC000071847144 441168745 /nfs/dbraw/zinc/16/87/45/441168745.db2.gz PGZGMAWRRVIVIJ-UHFFFAOYSA-N 1 2 345.410 1.991 50 30 EDEALO C=CC[N@H+](CCc1ccccc1)CC(=O)N[C@@H]1CCS(=O)(=O)C1 ZINC000058307365 441177304 /nfs/dbraw/zinc/17/73/04/441177304.db2.gz QHDLZVSCENEBGZ-MRXNPFEDSA-N 1 2 336.457 1.020 50 30 EDEALO C=CC[N@@H+](CCc1ccccc1)CC(=O)N[C@@H]1CCS(=O)(=O)C1 ZINC000058307365 441177307 /nfs/dbraw/zinc/17/73/07/441177307.db2.gz QHDLZVSCENEBGZ-MRXNPFEDSA-N 1 2 336.457 1.020 50 30 EDEALO Cc1cnn(C2C[NH+](C[C@H](O)COc3ccc(CC#N)cc3)C2)c1 ZINC000072253996 441210665 /nfs/dbraw/zinc/21/06/65/441210665.db2.gz YAEYZBOFIBRFFZ-KRWDZBQOSA-N 1 2 326.400 1.554 50 30 EDEALO CCN(CC)S(=O)(=O)N1CC[NH+](Cc2cccc(C#N)c2)CC1 ZINC000024244126 441307492 /nfs/dbraw/zinc/30/74/92/441307492.db2.gz JIJGYJUVFLZNNG-UHFFFAOYSA-N 1 2 336.461 1.262 50 30 EDEALO CS(=O)(=O)CC[NH+]1CCC(Nc2ccc(F)cc2C#N)CC1 ZINC000083984644 441380046 /nfs/dbraw/zinc/38/00/46/441380046.db2.gz MUQFRDPFTIGUAL-UHFFFAOYSA-N 1 2 325.409 1.618 50 30 EDEALO N#Cc1ccc(C(=O)N2CC[NH+](C[C@H](O)c3ccco3)CC2)cc1 ZINC000085436718 441440355 /nfs/dbraw/zinc/44/03/55/441440355.db2.gz PBORWGFMJYNBLO-INIZCTEOSA-N 1 2 325.368 1.643 50 30 EDEALO Cc1nn(-c2ccccc2)c(C)c1C[N@H+](C)CC(=O)NCCC#N ZINC000027360586 441400590 /nfs/dbraw/zinc/40/05/90/441400590.db2.gz XKOQKZHJBYEQHS-UHFFFAOYSA-N 1 2 325.416 1.951 50 30 EDEALO Cc1nn(-c2ccccc2)c(C)c1C[N@@H+](C)CC(=O)NCCC#N ZINC000027360586 441400594 /nfs/dbraw/zinc/40/05/94/441400594.db2.gz XKOQKZHJBYEQHS-UHFFFAOYSA-N 1 2 325.416 1.951 50 30 EDEALO C#CC[N@H+]1CCCC[C@H]1C(=O)NCc1nc(-c2cccs2)n[nH]1 ZINC000066429206 441530940 /nfs/dbraw/zinc/53/09/40/441530940.db2.gz IJJDIIQVRVZIQP-LBPRGKRZSA-N 1 2 329.429 1.637 50 30 EDEALO C#CC[N@@H+]1CCCC[C@H]1C(=O)NCc1nc(-c2cccs2)n[nH]1 ZINC000066429206 441530942 /nfs/dbraw/zinc/53/09/42/441530942.db2.gz IJJDIIQVRVZIQP-LBPRGKRZSA-N 1 2 329.429 1.637 50 30 EDEALO CC(C)[C@](C)(C#N)NC(=O)C[N@H+](C)[C@@H]1CCN(c2ccccc2)C1=O ZINC000069819433 442050500 /nfs/dbraw/zinc/05/05/00/442050500.db2.gz JVFWGFQRSALYTJ-APWZRJJASA-N 1 2 342.443 1.778 50 30 EDEALO CC(C)[C@](C)(C#N)NC(=O)C[N@@H+](C)[C@@H]1CCN(c2ccccc2)C1=O ZINC000069819433 442050505 /nfs/dbraw/zinc/05/05/05/442050505.db2.gz JVFWGFQRSALYTJ-APWZRJJASA-N 1 2 342.443 1.778 50 30 EDEALO C[N@H+](CC#Cc1ccc(C(F)(F)F)cc1)CC(=O)N1CCOCC1 ZINC000096449209 442135263 /nfs/dbraw/zinc/13/52/63/442135263.db2.gz YHILHNFHXONASA-UHFFFAOYSA-N 1 2 340.345 1.848 50 30 EDEALO C[N@@H+](CC#Cc1ccc(C(F)(F)F)cc1)CC(=O)N1CCOCC1 ZINC000096449209 442135266 /nfs/dbraw/zinc/13/52/66/442135266.db2.gz YHILHNFHXONASA-UHFFFAOYSA-N 1 2 340.345 1.848 50 30 EDEALO C[C@@H]1COCC[N@@H+]1CC(=O)N1CCN([C@H](C#N)c2cccs2)CC1 ZINC000252487408 443029472 /nfs/dbraw/zinc/02/94/72/443029472.db2.gz WVKRMJBQHXWZEV-HUUCEWRRSA-N 1 2 348.472 1.178 50 30 EDEALO C[C@@H]1COCC[N@H+]1CC(=O)N1CCN([C@H](C#N)c2cccs2)CC1 ZINC000252487408 443029477 /nfs/dbraw/zinc/02/94/77/443029477.db2.gz WVKRMJBQHXWZEV-HUUCEWRRSA-N 1 2 348.472 1.178 50 30 EDEALO CC(=O)N1CC[NH+]([C@@H]2CN(Cc3ccc(C#N)cc3F)C[C@@H]2C)CC1 ZINC000229306257 443126239 /nfs/dbraw/zinc/12/62/39/443126239.db2.gz XIPCCSSNKPFCAU-IFXJQAMLSA-N 1 2 344.434 1.682 50 30 EDEALO O=C(CCc1ccc2[nH]ccc2c1)N[C@H](CO)C[NH+]1CCOCC1 ZINC000328590006 444388576 /nfs/dbraw/zinc/38/85/76/444388576.db2.gz UYBMQOUUVNZVPK-INIZCTEOSA-N 1 2 331.416 1.750 50 30 EDEALO C#CCCC1(CCC(=O)N2CCCN(Cc3[nH+]ccn3C)CC2)N=N1 ZINC000888096020 591027019 /nfs/dbraw/zinc/02/70/19/591027019.db2.gz HPDDWPQOJCUHFA-UHFFFAOYSA-N 1 2 342.447 1.810 50 30 EDEALO C#CCCC1(CCC(=O)N2CCC[N@@H+](Cc3nccn3C)CC2)N=N1 ZINC000888096020 591027022 /nfs/dbraw/zinc/02/70/22/591027022.db2.gz HPDDWPQOJCUHFA-UHFFFAOYSA-N 1 2 342.447 1.810 50 30 EDEALO C#CCCC1(CCC(=O)N2CCC[N@H+](Cc3nccn3C)CC2)N=N1 ZINC000888096020 591027025 /nfs/dbraw/zinc/02/70/25/591027025.db2.gz HPDDWPQOJCUHFA-UHFFFAOYSA-N 1 2 342.447 1.810 50 30 EDEALO CC(=O)C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@@H]1c1ccccc1 ZINC000000077685 440795347 /nfs/dbraw/zinc/79/53/47/440795347.db2.gz MZOLDEHBXPEMDT-QGZVFWFLSA-N 1 2 344.411 1.693 50 30 EDEALO N#Cc1ccc(C[NH+]2CCN([C@H](C(N)=O)c3ccccc3)CC2)cc1 ZINC000029119518 441446662 /nfs/dbraw/zinc/44/66/62/441446662.db2.gz LZNPSBSBKPXXPG-IBGZPJMESA-N 1 2 334.423 1.902 50 30 EDEALO N#Cc1cccnc1N1CC[NH+](Cc2cc(=O)n3ccccc3n2)CC1 ZINC000029528345 441462581 /nfs/dbraw/zinc/46/25/81/441462581.db2.gz NAXWXCLWBVAQEQ-UHFFFAOYSA-N 1 2 346.394 1.283 50 30 EDEALO N#CCCN(CC[NH+]1CCOCC1)C(=O)Nc1cccc([N+](=O)[O-])c1 ZINC000078385451 441927238 /nfs/dbraw/zinc/92/72/38/441927238.db2.gz DBWGZXMSKLVFMP-UHFFFAOYSA-N 1 2 347.375 1.675 50 30 EDEALO CC(C)[C@H](C#N)N1CCN(C(=O)C[N@H+](C)[C@@H](C)c2ccccn2)CC1 ZINC000096490473 442142725 /nfs/dbraw/zinc/14/27/25/442142725.db2.gz IFVMZVYCVLPPIO-WMZOPIPTSA-N 1 2 343.475 1.767 50 30 EDEALO CC(C)[C@H](C#N)N1CCN(C(=O)C[N@@H+](C)[C@@H](C)c2ccccn2)CC1 ZINC000096490473 442142729 /nfs/dbraw/zinc/14/27/29/442142729.db2.gz IFVMZVYCVLPPIO-WMZOPIPTSA-N 1 2 343.475 1.767 50 30 EDEALO C[N@@H+]1CCc2nc(NC(=O)c3cn(CC4(C)COC4)nn3)sc2C1 ZINC000329526930 444615827 /nfs/dbraw/zinc/61/58/27/444615827.db2.gz RTUTYFAGFVYZHT-UHFFFAOYSA-N 1 2 348.432 1.395 50 30 EDEALO C[N@H+]1CCc2nc(NC(=O)c3cn(CC4(C)COC4)nn3)sc2C1 ZINC000329526930 444615829 /nfs/dbraw/zinc/61/58/29/444615829.db2.gz RTUTYFAGFVYZHT-UHFFFAOYSA-N 1 2 348.432 1.395 50 30 EDEALO C[C@@H]1C[NH+]=C2C(N3CCN(C(=O)c4ccc(C#N)cc4)CC3)=NC=CN21 ZINC000065261083 490997167 /nfs/dbraw/zinc/99/71/67/490997167.db2.gz ZOSKGNOVNHEJRJ-CQSZACIVSA-N 1 2 348.410 1.302 50 30 EDEALO C=CCc1cc(C[N@@H+]2CCNC(=O)[C@@H]2CC(=O)NC)ccc1OCC ZINC000055196098 214286661 /nfs/dbraw/zinc/28/66/61/214286661.db2.gz VNJYRIZOSMCYRH-INIZCTEOSA-N 1 2 345.443 1.250 50 30 EDEALO C=CCc1cc(C[N@H+]2CCNC(=O)[C@@H]2CC(=O)NC)ccc1OCC ZINC000055196098 214286664 /nfs/dbraw/zinc/28/66/64/214286664.db2.gz VNJYRIZOSMCYRH-INIZCTEOSA-N 1 2 345.443 1.250 50 30 EDEALO COc1ccc(C[NH+]2CCN(c3nccnc3C#N)CC2)cc1F ZINC000078979670 217163200 /nfs/dbraw/zinc/16/32/00/217163200.db2.gz ZRAADENXDNORJB-UHFFFAOYSA-N 1 2 327.363 1.818 50 30 EDEALO Cc1cc(=O)n2c3ccccc3n(C[C@@H](O)Cn3cc[nH+]c3)c2c1C#N ZINC000001058531 440837905 /nfs/dbraw/zinc/83/79/05/440837905.db2.gz KQMRYWLNFORQCM-AWEZNQCLSA-N 1 2 347.378 1.692 50 30 EDEALO Cc1cc(Nc2c(C#N)c(=O)n(C)c(=O)n2C)ccc1[NH+]1CCCC1 ZINC000014279709 441181970 /nfs/dbraw/zinc/18/19/70/441181970.db2.gz WWWYYJBIMWXTKR-UHFFFAOYSA-N 1 2 339.399 1.608 50 30 EDEALO N#Cc1c(NC(=O)CC[N@@H+]2CCNC(=O)C2)sc2c1CCCCC2 ZINC000016389005 441222200 /nfs/dbraw/zinc/22/22/00/441222200.db2.gz ZDUVESYUOAIOQN-UHFFFAOYSA-N 1 2 346.456 1.649 50 30 EDEALO N#Cc1c(NC(=O)CC[N@H+]2CCNC(=O)C2)sc2c1CCCCC2 ZINC000016389005 441222202 /nfs/dbraw/zinc/22/22/02/441222202.db2.gz ZDUVESYUOAIOQN-UHFFFAOYSA-N 1 2 346.456 1.649 50 30 EDEALO C[C@H](C#N)C[N@H+](C)[C@@H](C)C(=O)N1CCN(c2ccc(F)cc2)CC1 ZINC000065540764 441455170 /nfs/dbraw/zinc/45/51/70/441455170.db2.gz AWAUGJVXXJQDQV-CABCVRRESA-N 1 2 332.423 1.954 50 30 EDEALO C[C@H](C#N)C[N@@H+](C)[C@@H](C)C(=O)N1CCN(c2ccc(F)cc2)CC1 ZINC000065540764 441455172 /nfs/dbraw/zinc/45/51/72/441455172.db2.gz AWAUGJVXXJQDQV-CABCVRRESA-N 1 2 332.423 1.954 50 30 EDEALO C[C@@H]1CCC[C@@H](C)N1C(=O)C[NH+]1CCN(c2cc(C#N)ccn2)CC1 ZINC000029447224 441459718 /nfs/dbraw/zinc/45/97/18/441459718.db2.gz YJIPYZZAOOJCRJ-HZPDHXFCSA-N 1 2 341.459 1.865 50 30 EDEALO C#CCNC(=O)C[N@H+]1CCCN(C(=O)Cc2ccccc2Cl)CC1 ZINC000065605170 441467786 /nfs/dbraw/zinc/46/77/86/441467786.db2.gz IYUISLYBZNKYDU-UHFFFAOYSA-N 1 2 347.846 1.166 50 30 EDEALO C#CCNC(=O)C[N@@H+]1CCCN(C(=O)Cc2ccccc2Cl)CC1 ZINC000065605170 441467789 /nfs/dbraw/zinc/46/77/89/441467789.db2.gz IYUISLYBZNKYDU-UHFFFAOYSA-N 1 2 347.846 1.166 50 30 EDEALO Cn1c2ccccc2nc1[C@H]([NH2+]CC(=O)NCC#N)c1ccccc1 ZINC000126056985 442073084 /nfs/dbraw/zinc/07/30/84/442073084.db2.gz LFSBEONRRJXFHS-GOSISDBHSA-N 1 2 333.395 1.892 50 30 EDEALO N#CCCn1ncc2c1nc[nH+]c2NC[C@H](O)COc1ccccc1 ZINC000097200138 442183517 /nfs/dbraw/zinc/18/35/17/442183517.db2.gz WMGVJURZHNRNCZ-ZDUSSCGKSA-N 1 2 338.371 1.592 50 30 EDEALO CC(=O)N1CCCN([C@H]2C[N@@H+](Cc3ccccc3C#N)C[C@@H]2C)CC1 ZINC000084714480 486279357 /nfs/dbraw/zinc/27/93/57/486279357.db2.gz JSTQYWBKDVOUEQ-JXFKEZNVSA-N 1 2 340.471 1.933 50 30 EDEALO CC(=O)N1CCCN([C@H]2C[N@H+](Cc3ccccc3C#N)C[C@@H]2C)CC1 ZINC000084714480 486279359 /nfs/dbraw/zinc/27/93/59/486279359.db2.gz JSTQYWBKDVOUEQ-JXFKEZNVSA-N 1 2 340.471 1.933 50 30 EDEALO Cc1cc(=O)[nH]c(N[NH+]=Cc2cc3c4c(c2O)CCCN4CCC3)n1 ZINC000003909388 526120779 /nfs/dbraw/zinc/12/07/79/526120779.db2.gz VJVRSTHKCFIRSZ-VXLYETTFSA-N 1 2 339.399 1.929 50 30 EDEALO N#CCCN(C(=S)NCC[NH+]1CCOCC1)c1ccc(F)cc1 ZINC000025285301 526453122 /nfs/dbraw/zinc/45/31/22/526453122.db2.gz CRCHCIWPZBWUPP-UHFFFAOYSA-N 1 2 336.436 1.752 50 30 EDEALO COc1ccccc1-c1nc(C#N)c(NCC[NH+]2CCOCC2)o1 ZINC000020443016 212128706 /nfs/dbraw/zinc/12/87/06/212128706.db2.gz DCCOTSMYMCMONF-UHFFFAOYSA-N 1 2 328.372 1.966 50 30 EDEALO N#Cc1csc(C[N@H+]2CC[C@H](S(=O)(=O)N3CCCC3)C2)c1 ZINC000092045018 218109846 /nfs/dbraw/zinc/10/98/46/218109846.db2.gz OGTLWDJOKZAYHY-AWEZNQCLSA-N 1 2 325.459 1.620 50 30 EDEALO N#Cc1csc(C[N@@H+]2CC[C@H](S(=O)(=O)N3CCCC3)C2)c1 ZINC000092045018 218109847 /nfs/dbraw/zinc/10/98/47/218109847.db2.gz OGTLWDJOKZAYHY-AWEZNQCLSA-N 1 2 325.459 1.620 50 30 EDEALO Cn1cc(C[N@H+](C)CC(=O)Nc2c(C#N)cnn2-c2ccccc2)cn1 ZINC000058424711 441194003 /nfs/dbraw/zinc/19/40/03/441194003.db2.gz ZONXKSNFVHIEQM-UHFFFAOYSA-N 1 2 349.398 1.548 50 30 EDEALO Cn1cc(C[N@@H+](C)CC(=O)Nc2c(C#N)cnn2-c2ccccc2)cn1 ZINC000058424711 441194008 /nfs/dbraw/zinc/19/40/08/441194008.db2.gz ZONXKSNFVHIEQM-UHFFFAOYSA-N 1 2 349.398 1.548 50 30 EDEALO CCCCn1nnnc1C[N@@H+]1CC[C@@H](CNc2ccc(C#N)cn2)C1 ZINC000065512532 441448052 /nfs/dbraw/zinc/44/80/52/441448052.db2.gz NLZWAKBUZNRARJ-HNNXBMFYSA-N 1 2 340.435 1.674 50 30 EDEALO CCCCn1nnnc1C[N@H+]1CC[C@@H](CNc2ccc(C#N)cn2)C1 ZINC000065512532 441448056 /nfs/dbraw/zinc/44/80/56/441448056.db2.gz NLZWAKBUZNRARJ-HNNXBMFYSA-N 1 2 340.435 1.674 50 30 EDEALO CN(C(=O)C[NH+]1CCN(c2ncccn2)CC1)C1(C#N)CCCCC1 ZINC000034871921 441601865 /nfs/dbraw/zinc/60/18/65/441601865.db2.gz IHYPUCWBAGOBNR-UHFFFAOYSA-N 1 2 342.447 1.283 50 30 EDEALO C#CC[NH+]1CCN(C(=O)c2cc(N3CCNC3=O)ccc2Cl)CC1 ZINC000096426507 442125972 /nfs/dbraw/zinc/12/59/72/442125972.db2.gz OCGFBRGAOPNRAK-UHFFFAOYSA-N 1 2 346.818 1.261 50 30 EDEALO Cn1cnnc1[C@H]1CCCN(c2[nH+]cnc3c2cnn3CCC#N)C1 ZINC000097200134 442183528 /nfs/dbraw/zinc/18/35/28/442183528.db2.gz AYNBZNMWRPRTFV-LBPRGKRZSA-N 1 2 337.391 1.252 50 30 EDEALO CCc1nn(C)cc1C[NH2+][C@H]1CN(C(=O)OC(C)(C)C)C[C@H]1C#N ZINC000097049758 442160377 /nfs/dbraw/zinc/16/03/77/442160377.db2.gz FWQBQLHODHGCQX-DOMZBBRYSA-N 1 2 333.436 1.831 50 30 EDEALO CCOC1CC(CNC(=O)c2cc(C#N)oc2C)([NH+]2CCOCC2)C1 ZINC000253430532 443068810 /nfs/dbraw/zinc/06/88/10/443068810.db2.gz WOMMEOMBVGXTJR-UHFFFAOYSA-N 1 2 347.415 1.459 50 30 EDEALO CN(C(=O)C[N@@H+]1CCOC[C@@H]1[C@@H]1CCC[C@H]1O)C1(C#N)CCCCC1 ZINC000408043511 447623478 /nfs/dbraw/zinc/62/34/78/447623478.db2.gz PNBBPOGONGPIGN-GVDBMIGSSA-N 1 2 349.475 1.533 50 30 EDEALO CN(C(=O)C[N@H+]1CCOC[C@@H]1[C@@H]1CCC[C@H]1O)C1(C#N)CCCCC1 ZINC000408043511 447623483 /nfs/dbraw/zinc/62/34/83/447623483.db2.gz PNBBPOGONGPIGN-GVDBMIGSSA-N 1 2 349.475 1.533 50 30 EDEALO C[N@H+](Cc1ccc(C#CC(C)(C)O)s1)[C@H]1CCS(=O)(=O)C1 ZINC000670473463 486567245 /nfs/dbraw/zinc/56/72/45/486567245.db2.gz SHWUSFBVAQYTPO-LBPRGKRZSA-N 1 2 327.471 1.489 50 30 EDEALO C[N@@H+](Cc1ccc(C#CC(C)(C)O)s1)[C@H]1CCS(=O)(=O)C1 ZINC000670473463 486567250 /nfs/dbraw/zinc/56/72/50/486567250.db2.gz SHWUSFBVAQYTPO-LBPRGKRZSA-N 1 2 327.471 1.489 50 30 EDEALO C=CCNC(=O)C[NH+]1CCC(C(=O)c2ccc3c(c2)OCCO3)CC1 ZINC000006819621 518889077 /nfs/dbraw/zinc/88/90/77/518889077.db2.gz RSSCTNHXMGKNSN-UHFFFAOYSA-N 1 2 344.411 1.655 50 30 EDEALO C=CC[NH+]1CCN(C(=O)c2c[nH]nc2-c2ccc([N+](=O)[O-])cc2)CC1 ZINC000072328759 216152940 /nfs/dbraw/zinc/15/29/40/216152940.db2.gz IDPBXGCJOXYSJJ-UHFFFAOYSA-N 1 2 341.371 1.929 50 30 EDEALO CCCNc1ncc(C[NH+]2CCN(c3nccnc3C#N)CC2)cn1 ZINC000065393376 441422965 /nfs/dbraw/zinc/42/29/65/441422965.db2.gz GNTMCOJHMXDOCX-UHFFFAOYSA-N 1 2 338.419 1.282 50 30 EDEALO C=CCNC(=O)NC(=O)C[NH+]1CCN(c2ccccc2OCC)CC1 ZINC000032652065 441562979 /nfs/dbraw/zinc/56/29/79/441562979.db2.gz RSJMAPUDFVOING-UHFFFAOYSA-N 1 2 346.431 1.219 50 30 EDEALO CC(=O)N1CC[NH+]([C@H]2CN(Cc3ccc(C#N)cc3F)C[C@H]2C)CC1 ZINC000076055251 441588179 /nfs/dbraw/zinc/58/81/79/441588179.db2.gz XIPCCSSNKPFCAU-KUHUBIRLSA-N 1 2 344.434 1.682 50 30 EDEALO C#CCNC(=O)C[N@H+]1CCCN(c2ncc(Cl)c(C)c2C#N)CC1 ZINC000253426702 443066734 /nfs/dbraw/zinc/06/67/34/443066734.db2.gz NXOOSYYTSCZBKE-UHFFFAOYSA-N 1 2 345.834 1.177 50 30 EDEALO C#CCNC(=O)C[N@@H+]1CCCN(c2ncc(Cl)c(C)c2C#N)CC1 ZINC000253426702 443066739 /nfs/dbraw/zinc/06/67/39/443066739.db2.gz NXOOSYYTSCZBKE-UHFFFAOYSA-N 1 2 345.834 1.177 50 30 EDEALO Cn1cc[nH+]c1[C@@H](NC(=O)N[C@H]1CCCC[C@@H]1O)C1CCOCC1 ZINC000329341221 444541743 /nfs/dbraw/zinc/54/17/43/444541743.db2.gz OTOYINJUAPXTJI-KKUMJFAQSA-N 1 2 336.436 1.695 50 30 EDEALO Cc1cc(N2CCCCC2)nc(NCC[NH+]2CCOCC2)c1C#N ZINC000071282825 441143878 /nfs/dbraw/zinc/14/38/78/441143878.db2.gz FTMFLRZFURFAPY-UHFFFAOYSA-N 1 2 329.448 1.996 50 30 EDEALO N#Cc1cc([N+](=O)[O-])cnc1NCc1cc[nH+]c(N2CCOCC2)c1 ZINC000073771929 441352042 /nfs/dbraw/zinc/35/20/42/441352042.db2.gz CMQOVOBRNSWSGS-UHFFFAOYSA-N 1 2 340.343 1.705 50 30 EDEALO N#CCCn1ncc2c1nc[nH+]c2NC[C@@H]1COc2ccccc2O1 ZINC000097199658 442182759 /nfs/dbraw/zinc/18/27/59/442182759.db2.gz YWWNORAWVMUQGH-GFCCVEGCSA-N 1 2 336.355 1.992 50 30 EDEALO C=CCOC[C@H](O)C[N@@H+]1CCO[C@@H](COc2cccc(F)c2)C1 ZINC000169677096 442226571 /nfs/dbraw/zinc/22/65/71/442226571.db2.gz XCGQXYDLFANTFS-NVXWUHKLSA-N 1 2 325.380 1.469 50 30 EDEALO C=CCOC[C@H](O)C[N@H+]1CCO[C@@H](COc2cccc(F)c2)C1 ZINC000169677096 442226573 /nfs/dbraw/zinc/22/65/73/442226573.db2.gz XCGQXYDLFANTFS-NVXWUHKLSA-N 1 2 325.380 1.469 50 30 EDEALO N#Cc1csc(C[NH+]2CCC(N3CCS(=O)(=O)CC3)CC2)c1 ZINC000191940839 442544249 /nfs/dbraw/zinc/54/42/49/442544249.db2.gz PCSVYZPNYLKFQS-UHFFFAOYSA-N 1 2 339.486 1.315 50 30 EDEALO C#CCNC(=O)C[N@H+]1CCCN(C(=O)N(C)c2ccc(F)cc2)CC1 ZINC000190674558 443160964 /nfs/dbraw/zinc/16/09/64/443160964.db2.gz HAYWMWLTYSUEKE-UHFFFAOYSA-N 1 2 346.406 1.139 50 30 EDEALO C#CCNC(=O)C[N@@H+]1CCCN(C(=O)N(C)c2ccc(F)cc2)CC1 ZINC000190674558 443160968 /nfs/dbraw/zinc/16/09/68/443160968.db2.gz HAYWMWLTYSUEKE-UHFFFAOYSA-N 1 2 346.406 1.139 50 30 EDEALO C[C@H]1CCc2c(C#N)c(NC(=O)CC[N@@H+]3CCNC(=O)C3)sc2C1 ZINC000040480340 213315451 /nfs/dbraw/zinc/31/54/51/213315451.db2.gz MASJWRLFPWWMSY-NSHDSACASA-N 1 2 346.456 1.505 50 30 EDEALO C[C@H]1CCc2c(C#N)c(NC(=O)CC[N@H+]3CCNC(=O)C3)sc2C1 ZINC000040480340 213315454 /nfs/dbraw/zinc/31/54/54/213315454.db2.gz MASJWRLFPWWMSY-NSHDSACASA-N 1 2 346.456 1.505 50 30 EDEALO N#Cc1cccc(S(=O)(=O)NCC[N@@H+]2CCc3ccccc3C2)c1 ZINC000012141522 211303962 /nfs/dbraw/zinc/30/39/62/211303962.db2.gz KQCSPCOPNICUKB-UHFFFAOYSA-N 1 2 341.436 1.895 50 30 EDEALO N#Cc1cccc(S(=O)(=O)NCC[N@H+]2CCc3ccccc3C2)c1 ZINC000012141522 211303967 /nfs/dbraw/zinc/30/39/67/211303967.db2.gz KQCSPCOPNICUKB-UHFFFAOYSA-N 1 2 341.436 1.895 50 30 EDEALO Cn1cc([C@@H]2C[C@H]2C(=O)N2CC[NH+](Cc3ccc(C#N)cc3)CC2)cn1 ZINC000071830419 441163643 /nfs/dbraw/zinc/16/36/43/441163643.db2.gz MJTJVJJZGVNWCQ-RBUKOAKNSA-N 1 2 349.438 1.740 50 30 EDEALO Cn1c(Nc2ccc([NH+]3CCCCC3)cc2)c(C#N)c(=O)n(C)c1=O ZINC000014205658 441179362 /nfs/dbraw/zinc/17/93/62/441179362.db2.gz WPTUJILMFVDQRG-UHFFFAOYSA-N 1 2 339.399 1.690 50 30 EDEALO N#Cc1ccccc1N1CCC[N@@H+](CC(=O)Nc2nncs2)CC1 ZINC000058416479 441192701 /nfs/dbraw/zinc/19/27/01/441192701.db2.gz YDHXIBKOQDIGHW-UHFFFAOYSA-N 1 2 342.428 1.561 50 30 EDEALO N#Cc1ccccc1N1CCC[N@H+](CC(=O)Nc2nncs2)CC1 ZINC000058416479 441192703 /nfs/dbraw/zinc/19/27/03/441192703.db2.gz YDHXIBKOQDIGHW-UHFFFAOYSA-N 1 2 342.428 1.561 50 30 EDEALO CC(=O)c1cccc(NC(=O)[C@@H](C)ON=C(N)[C@@H](C)n2cc[nH+]c2)c1 ZINC000072286201 441221540 /nfs/dbraw/zinc/22/15/40/441221540.db2.gz KFUVYNUVFNXEKW-DGCLKSJQSA-N 1 2 343.387 1.963 50 30 EDEALO CCC[C@@H]1C[N@H+](CC(=O)N2CCN([C@@H](C#N)C(C)C)CC2)CCO1 ZINC000089267459 441533395 /nfs/dbraw/zinc/53/33/95/441533395.db2.gz AVIZXHRKYPLLQE-SJORKVTESA-N 1 2 336.480 1.180 50 30 EDEALO CCC[C@@H]1C[N@@H+](CC(=O)N2CCN([C@@H](C#N)C(C)C)CC2)CCO1 ZINC000089267459 441533397 /nfs/dbraw/zinc/53/33/97/441533397.db2.gz AVIZXHRKYPLLQE-SJORKVTESA-N 1 2 336.480 1.180 50 30 EDEALO N#Cc1cccnc1NCc1ccc[nH+]c1N1CCC(C(N)=O)CC1 ZINC000069739405 442026056 /nfs/dbraw/zinc/02/60/56/442026056.db2.gz XABRMEXVFFRRTO-UHFFFAOYSA-N 1 2 336.399 1.662 50 30 EDEALO C#CCSCCNC(=O)N1CC[NH+]([C@@H](C)c2ccccn2)CC1 ZINC000096503150 442145301 /nfs/dbraw/zinc/14/53/01/442145301.db2.gz FVKODNYTHKFVOA-HNNXBMFYSA-N 1 2 332.473 1.836 50 30 EDEALO C#CCNC(=O)C[N@H+]1CCCN(C(=O)c2csc(C)c2C)CC1 ZINC000180056393 442533400 /nfs/dbraw/zinc/53/34/00/442533400.db2.gz YXOHXODVLXOOIA-UHFFFAOYSA-N 1 2 333.457 1.262 50 30 EDEALO C#CCNC(=O)C[N@@H+]1CCCN(C(=O)c2csc(C)c2C)CC1 ZINC000180056393 442533405 /nfs/dbraw/zinc/53/34/05/442533405.db2.gz YXOHXODVLXOOIA-UHFFFAOYSA-N 1 2 333.457 1.262 50 30 EDEALO Cc1cn2c([nH+]1)CC[C@@H](NS(=O)(=O)c1cnc(C)c(C#N)c1)C2 ZINC000253432418 443069531 /nfs/dbraw/zinc/06/95/31/443069531.db2.gz KGYLMCSGPBHHTA-CYBMUJFWSA-N 1 2 331.401 1.060 50 30 EDEALO Cc1ncc(C[NH+]2CCN(C(=O)N[C@@H](C)c3cn[nH]c3)CC2)s1 ZINC000328805244 444358735 /nfs/dbraw/zinc/35/87/35/444358735.db2.gz HNIAFBCJYRSYDN-NSHDSACASA-N 1 2 334.449 1.967 50 30 EDEALO CC(C)[C@H](C#N)N1CCN(C(=O)C[N@@H+]2CCOCC23CCCC3)CC1 ZINC000104354950 219377643 /nfs/dbraw/zinc/37/76/43/219377643.db2.gz LDMRUDMECYPCKC-KRWDZBQOSA-N 1 2 348.491 1.324 50 30 EDEALO CC(C)[C@H](C#N)N1CCN(C(=O)C[N@H+]2CCOCC23CCCC3)CC1 ZINC000104354950 219377646 /nfs/dbraw/zinc/37/76/46/219377646.db2.gz LDMRUDMECYPCKC-KRWDZBQOSA-N 1 2 348.491 1.324 50 30 EDEALO Cn1cc(/C=C/C(=O)N2CC[NH+](Cc3ccc(C#N)cc3)CC2)cn1 ZINC000040461292 213308280 /nfs/dbraw/zinc/30/82/80/213308280.db2.gz VXCOMWRMWKBHTF-VOTSOKGWSA-N 1 2 335.411 1.649 50 30 EDEALO CN(C)C(=O)CN1C(=O)[C@H]2CC[C@@H]1C[N@@H+](Cc1ccccc1C#N)C2 ZINC000091915179 218088330 /nfs/dbraw/zinc/08/83/30/218088330.db2.gz CMCAHMIASCWZON-DLBZAZTESA-N 1 2 340.427 1.069 50 30 EDEALO CN(C)C(=O)CN1C(=O)[C@H]2CC[C@@H]1C[N@H+](Cc1ccccc1C#N)C2 ZINC000091915179 218088332 /nfs/dbraw/zinc/08/83/32/218088332.db2.gz CMCAHMIASCWZON-DLBZAZTESA-N 1 2 340.427 1.069 50 30 EDEALO C[C@@H](C(=O)N1CCCC1)[NH+]1CCN(c2ccc(C#N)cc2F)CC1 ZINC000058323035 441179105 /nfs/dbraw/zinc/17/91/05/441179105.db2.gz PTPIJGADOILLKK-AWEZNQCLSA-N 1 2 330.407 1.830 50 30 EDEALO CCOC(=O)C[N@@H+]1CCCN(c2ccc([N+](=O)[O-])cc2C#N)CC1 ZINC000071792438 441154752 /nfs/dbraw/zinc/15/47/52/441154752.db2.gz XFBUFCNBYXBFNR-UHFFFAOYSA-N 1 2 332.360 1.542 50 30 EDEALO CCOC(=O)C[N@H+]1CCCN(c2ccc([N+](=O)[O-])cc2C#N)CC1 ZINC000071792438 441154755 /nfs/dbraw/zinc/15/47/55/441154755.db2.gz XFBUFCNBYXBFNR-UHFFFAOYSA-N 1 2 332.360 1.542 50 30 EDEALO COc1ccnc(N2CC[NH+](Cc3ccc(C#N)cc3F)CC2)n1 ZINC000071824790 441161150 /nfs/dbraw/zinc/16/11/50/441161150.db2.gz LHXMBHRSNDGMNQ-UHFFFAOYSA-N 1 2 327.363 1.818 50 30 EDEALO C=CC[N@@H+](Cc1ccc(OC)cc1)Cc1nc2c(cnn2C)c(=O)[nH]1 ZINC000052833825 441478229 /nfs/dbraw/zinc/47/82/29/441478229.db2.gz ZDDYNAHAKYIUKU-UHFFFAOYSA-N 1 2 339.399 1.853 50 30 EDEALO C=CC[N@H+](Cc1ccc(OC)cc1)Cc1nc2c(cnn2C)c(=O)[nH]1 ZINC000052833825 441478233 /nfs/dbraw/zinc/47/82/33/441478233.db2.gz ZDDYNAHAKYIUKU-UHFFFAOYSA-N 1 2 339.399 1.853 50 30 EDEALO CC(=O)N1CC[NH+]([C@H]2CN(Cc3ccc(C#N)cc3F)C[C@@H]2C)CC1 ZINC000076055256 441588375 /nfs/dbraw/zinc/58/83/75/441588375.db2.gz XIPCCSSNKPFCAU-LIRRHRJNSA-N 1 2 344.434 1.682 50 30 EDEALO COc1ccc(CN(CCC#N)CC[NH+]2CCOCC2)c(OC)c1 ZINC000095430313 441925744 /nfs/dbraw/zinc/92/57/44/441925744.db2.gz VWJVQORGCBCQRD-UHFFFAOYSA-N 1 2 333.432 1.752 50 30 EDEALO N#Cc1ccc(NCc2ccc[nH+]c2N2CCC(C(N)=O)CC2)nc1 ZINC000069570193 441976594 /nfs/dbraw/zinc/97/65/94/441976594.db2.gz FLFXDPDNSRBORT-UHFFFAOYSA-N 1 2 336.399 1.662 50 30 EDEALO CC(C)c1nn(C)cc1NC(=O)N1C[C@H](C)[C@H]([NH+]2CCOCC2)C1 ZINC000328588771 444388372 /nfs/dbraw/zinc/38/83/72/444388372.db2.gz WGCZLJUVGDDIOG-DZGCQCFKSA-N 1 2 335.452 1.742 50 30 EDEALO N#Cc1ccc(C(=O)N[C@@H]2CC[N@@H+](Cc3cscn3)C[C@H]2O)cc1 ZINC000426474125 447451514 /nfs/dbraw/zinc/45/15/14/447451514.db2.gz FWWIQCYGHJUSNX-HZPDHXFCSA-N 1 2 342.424 1.380 50 30 EDEALO N#Cc1ccc(C(=O)N[C@@H]2CC[N@H+](Cc3cscn3)C[C@H]2O)cc1 ZINC000426474125 447451517 /nfs/dbraw/zinc/45/15/17/447451517.db2.gz FWWIQCYGHJUSNX-HZPDHXFCSA-N 1 2 342.424 1.380 50 30 EDEALO C=CCOc1cccc(C[NH+]2CCN(CC(=O)NC3CC3)CC2)c1 ZINC000022793201 519053796 /nfs/dbraw/zinc/05/37/96/519053796.db2.gz OMZHFUNLTDJWDY-UHFFFAOYSA-N 1 2 329.444 1.648 50 30 EDEALO Cc1cc(N2CCC(NC(=O)c3cnn(C)c3)CC2)c(C#N)c(C)[nH+]1 ZINC000095430785 218373679 /nfs/dbraw/zinc/37/36/79/218373679.db2.gz KNNHHFCGMPXVPO-UHFFFAOYSA-N 1 2 338.415 1.702 50 30 EDEALO N#CCCN(CC[NH+]1CCOCC1)C(=O)c1ccc2cc[nH]c2c1 ZINC000069443254 441937362 /nfs/dbraw/zinc/93/73/62/441937362.db2.gz TYAYFXUZFJZAMP-UHFFFAOYSA-N 1 2 326.400 1.856 50 30 EDEALO N#Cc1c2c(sc1NC(=O)CN1CCn3cc[nH+]c3C1)CCC2 ZINC000097201689 442184537 /nfs/dbraw/zinc/18/45/37/442184537.db2.gz FNBRRIHPISGIJL-UHFFFAOYSA-N 1 2 327.413 1.759 50 30 EDEALO C[C@H](C(=O)NC[C@@H]1C[C@H](F)CN1Cc1[nH+]ccn1C)n1cncn1 ZINC000329981209 444798291 /nfs/dbraw/zinc/79/82/91/444798291.db2.gz MVBSHHOMGKOVIE-AGIUHOORSA-N 1 2 335.387 1.142 50 30 EDEALO N#Cc1cccc(S(=O)(=O)Nc2ccc(-n3cc[nH+]c3)nc2)c1 ZINC000078556731 217077072 /nfs/dbraw/zinc/07/70/72/217077072.db2.gz VZENVLLCSSCPEY-UHFFFAOYSA-N 1 2 325.353 1.940 50 30 EDEALO C#CCNC(=O)C[N@H+]1CCCN(C(=O)Cc2cccc(Cl)c2)CC1 ZINC000079049274 217181997 /nfs/dbraw/zinc/18/19/97/217181997.db2.gz UZLZSHUDDLCZPU-UHFFFAOYSA-N 1 2 347.846 1.166 50 30 EDEALO C#CCNC(=O)C[N@@H+]1CCCN(C(=O)Cc2cccc(Cl)c2)CC1 ZINC000079049274 217181999 /nfs/dbraw/zinc/18/19/99/217181999.db2.gz UZLZSHUDDLCZPU-UHFFFAOYSA-N 1 2 347.846 1.166 50 30 EDEALO C=CCNC(=O)[C@H](C)[NH+]1CCN(C(=O)Cc2ccccc2Cl)CC1 ZINC000058325288 441178947 /nfs/dbraw/zinc/17/89/47/441178947.db2.gz AUFVWQYGKQGWDZ-AWEZNQCLSA-N 1 2 349.862 1.717 50 30 EDEALO C=CCNC(=O)[C@@H](C)[NH+]1CCN(C(=O)Cc2cccc(OC)c2)CC1 ZINC000058344044 441183752 /nfs/dbraw/zinc/18/37/52/441183752.db2.gz CBKLQJADEFTNQQ-OAHLLOKOSA-N 1 2 345.443 1.073 50 30 EDEALO CNc1cc(N2CCC[C@H]2CNc2nnc(C)c(C)c2C#N)nc[nH+]1 ZINC000075128517 441499314 /nfs/dbraw/zinc/49/93/14/441499314.db2.gz VDHLEORCUMTGMA-ZDUSSCGKSA-N 1 2 338.419 1.878 50 30 EDEALO CNc1cc(N2CCC[C@H]2CNc2nnc(C)c(C)c2C#N)[nH+]cn1 ZINC000075128517 441499316 /nfs/dbraw/zinc/49/93/16/441499316.db2.gz VDHLEORCUMTGMA-ZDUSSCGKSA-N 1 2 338.419 1.878 50 30 EDEALO Cc1noc(C2CCN(c3[nH+]cnc4c3cnn4CCC#N)CC2)n1 ZINC000065519919 441450482 /nfs/dbraw/zinc/45/04/82/441450482.db2.gz REEBEUPSMBCWPV-UHFFFAOYSA-N 1 2 338.375 1.815 50 30 EDEALO O=C(NCC#CC[NH+]1CCOCC1)c1ccc(Br)cc1 ZINC000075164843 441506370 /nfs/dbraw/zinc/50/63/70/441506370.db2.gz ZFEIRFZTWFOJPY-UHFFFAOYSA-N 1 2 337.217 1.515 50 30 EDEALO Cc1cnn(C[C@H]2C[N@H+](CCOc3ccccc3C#N)CCO2)c1 ZINC000069451630 441939068 /nfs/dbraw/zinc/93/90/68/441939068.db2.gz LURLTDWRRKYVTD-QGZVFWFLSA-N 1 2 326.400 1.843 50 30 EDEALO Cc1cnn(C[C@H]2C[N@@H+](CCOc3ccccc3C#N)CCO2)c1 ZINC000069451630 441939074 /nfs/dbraw/zinc/93/90/74/441939074.db2.gz LURLTDWRRKYVTD-QGZVFWFLSA-N 1 2 326.400 1.843 50 30 EDEALO Cc1nc(C)n(C[C@H]2CCC[N@@H+]2CC(=O)Nc2sccc2C#N)n1 ZINC000069490898 441950743 /nfs/dbraw/zinc/95/07/43/441950743.db2.gz QVFWEVWIXYTXEO-CQSZACIVSA-N 1 2 344.444 1.931 50 30 EDEALO Cc1nc(C)n(C[C@H]2CCC[N@H+]2CC(=O)Nc2sccc2C#N)n1 ZINC000069490898 441950748 /nfs/dbraw/zinc/95/07/48/441950748.db2.gz QVFWEVWIXYTXEO-CQSZACIVSA-N 1 2 344.444 1.931 50 30 EDEALO CC(C)[C@H](C#N)N1CCN(C(=O)C[N@@H+]2C[C@H](C)OCC2(C)C)CC1 ZINC000096490689 442142983 /nfs/dbraw/zinc/14/29/83/442142983.db2.gz KIXUVRMMBKZSCS-HOTGVXAUSA-N 1 2 336.480 1.178 50 30 EDEALO CC(C)[C@H](C#N)N1CCN(C(=O)C[N@H+]2C[C@H](C)OCC2(C)C)CC1 ZINC000096490689 442142987 /nfs/dbraw/zinc/14/29/87/442142987.db2.gz KIXUVRMMBKZSCS-HOTGVXAUSA-N 1 2 336.480 1.178 50 30 EDEALO S=C(NCC[NH+]1CCOCC1)NN=C1CCCc2ccccc21 ZINC000254489943 443076485 /nfs/dbraw/zinc/07/64/85/443076485.db2.gz NGKVKJBLRSROJL-UHFFFAOYSA-N 1 2 332.473 1.523 50 30 EDEALO CC(C)c1nn(C)cc1NC(=O)N1C[C@H]([NH+]2CCOCC2)[C@@H](C)C1 ZINC000328588774 444388587 /nfs/dbraw/zinc/38/85/87/444388587.db2.gz WGCZLJUVGDDIOG-ZFWWWQNUSA-N 1 2 335.452 1.742 50 30 EDEALO OCC#Cc1ccc(C[N@@H+]2CCOc3ccc(CO)cc3C2)s1 ZINC000670452781 486538072 /nfs/dbraw/zinc/53/80/72/486538072.db2.gz QCDBQFCFKBIWMN-UHFFFAOYSA-N 1 2 329.421 1.979 50 30 EDEALO OCC#Cc1ccc(C[N@H+]2CCOc3ccc(CO)cc3C2)s1 ZINC000670452781 486538076 /nfs/dbraw/zinc/53/80/76/486538076.db2.gz QCDBQFCFKBIWMN-UHFFFAOYSA-N 1 2 329.421 1.979 50 30 EDEALO Cc1cc(NN=Cc2ccc([N+](=O)[O-])cc2)nc(N2CCOCC2)[nH+]1 ZINC000004837558 440928391 /nfs/dbraw/zinc/92/83/91/440928391.db2.gz UBKKUJMDJHRIIM-GZTJUZNOSA-N 1 2 342.359 1.976 50 30 EDEALO CC(=O)N1CC[NH+]([C@@H]2CN(Cc3cc(C#N)ccc3F)C[C@@H]2C)CC1 ZINC000107058143 441400341 /nfs/dbraw/zinc/40/03/41/441400341.db2.gz AAOBDRVPHBQHBX-IFXJQAMLSA-N 1 2 344.434 1.682 50 30 EDEALO Cc1nn(CCC#N)c(C)c1CCC(=O)N[C@H]1CCc2[nH+]ccn2C1 ZINC000075572956 441534741 /nfs/dbraw/zinc/53/47/41/441534741.db2.gz IFQNJXDSFNZIIP-HNNXBMFYSA-N 1 2 340.431 1.674 50 30 EDEALO CC(=O)N(Cc1noc(C)n1)[C@@H]1CC[N@H+](C[C@H](C#N)CCC#N)C1 ZINC000089718295 441572035 /nfs/dbraw/zinc/57/20/35/441572035.db2.gz YUXSYBFGVYAZDC-LSDHHAIUSA-N 1 2 330.392 1.244 50 30 EDEALO CC(=O)N(Cc1noc(C)n1)[C@@H]1CC[N@@H+](C[C@H](C#N)CCC#N)C1 ZINC000089718295 441572039 /nfs/dbraw/zinc/57/20/39/441572039.db2.gz YUXSYBFGVYAZDC-LSDHHAIUSA-N 1 2 330.392 1.244 50 30 EDEALO N#Cc1ccc(C[NH+]2CCN(C(=O)Nc3nncs3)CC2)cc1 ZINC000043137016 441819327 /nfs/dbraw/zinc/81/93/27/441819327.db2.gz YPAZECUONHLCMZ-UHFFFAOYSA-N 1 2 328.401 1.759 50 30 EDEALO N#Cc1ccc2ncc(CN3CC[NH+](Cc4cccnc4)CC3)n2c1 ZINC000097113605 442171832 /nfs/dbraw/zinc/17/18/32/442171832.db2.gz LMKCVGYWDNMHOZ-UHFFFAOYSA-N 1 2 332.411 1.919 50 30 EDEALO C[C@H](C(N)=O)[NH+]1CCN(c2ccc(C(F)(F)F)c(C#N)c2)CC1 ZINC000097145052 442176182 /nfs/dbraw/zinc/17/61/82/442176182.db2.gz RRMQRUZATNRUIE-SNVBAGLBSA-N 1 2 326.322 1.573 50 30 EDEALO CCn1cc[nH+]c1[C@@H]1CCCCN1S(=O)(=O)N(C)C[C@@H](C)C#N ZINC000253397331 443055370 /nfs/dbraw/zinc/05/53/70/443055370.db2.gz WXZLRVMEVNBRJP-KBPBESRZSA-N 1 2 339.465 1.766 50 30 EDEALO CC(C)OCCS(=O)(=O)N1CC[NH+]([C@H]2CC[C@H](C#N)C2)CC1 ZINC000330452796 444987073 /nfs/dbraw/zinc/98/70/73/444987073.db2.gz KYBLFRNHECFZTK-GJZGRUSLSA-N 1 2 329.466 1.051 50 30 EDEALO N#CC1(NC(=O)C[N@H+]2CCOC[C@@H]2[C@H]2CCC[C@H]2O)CCCCC1 ZINC000408042921 447623330 /nfs/dbraw/zinc/62/33/30/447623330.db2.gz NHHKXHIKVFLFCI-BZUAXINKSA-N 1 2 335.448 1.191 50 30 EDEALO N#CC1(NC(=O)C[N@@H+]2CCOC[C@@H]2[C@H]2CCC[C@H]2O)CCCCC1 ZINC000408042921 447623333 /nfs/dbraw/zinc/62/33/33/447623333.db2.gz NHHKXHIKVFLFCI-BZUAXINKSA-N 1 2 335.448 1.191 50 30 EDEALO CC1(C)CC[C@H](CO)[N@H+](CCS(=O)(=O)c2ccc(C#N)cc2)C1 ZINC000598648638 449518350 /nfs/dbraw/zinc/51/83/50/449518350.db2.gz QNRWKMLEZWUORG-OAHLLOKOSA-N 1 2 336.457 1.815 50 30 EDEALO CC1(C)CC[C@H](CO)[N@@H+](CCS(=O)(=O)c2ccc(C#N)cc2)C1 ZINC000598648638 449518354 /nfs/dbraw/zinc/51/83/54/449518354.db2.gz QNRWKMLEZWUORG-OAHLLOKOSA-N 1 2 336.457 1.815 50 30 EDEALO COc1cc(OC)c(C(=O)ONC(=[NH2+])c2cccnc2)cc1OC ZINC000018173014 522790059 /nfs/dbraw/zinc/79/00/59/522790059.db2.gz UMUAYGQLNWIQNF-UHFFFAOYSA-N 1 2 331.328 1.585 50 30 EDEALO CCOC(=O)N1CCN(C2=[NH+]C3(CCCCC3)C(C#N)C(=O)N2)CC1 ZINC000004282758 210161159 /nfs/dbraw/zinc/16/11/59/210161159.db2.gz YCSGPFXRXUIHRO-ZDUSSCGKSA-N 1 2 347.419 1.089 50 30 EDEALO N#Cc1cccc(C(=O)N2CCCSC[C@H]2C[NH+]2CCOCC2)c1 ZINC000090702397 217950105 /nfs/dbraw/zinc/95/01/05/217950105.db2.gz VVDUCVMVDDVQIG-QGZVFWFLSA-N 1 2 345.468 1.838 50 30 EDEALO C[C@H](C(=O)Nc1cccc(C#N)c1)[N@H+](C)CC(=O)NCc1ccco1 ZINC000009594114 211104998 /nfs/dbraw/zinc/10/49/98/211104998.db2.gz BPGVOHGXUSLZKJ-CYBMUJFWSA-N 1 2 340.383 1.726 50 30 EDEALO C[C@H](C(=O)Nc1cccc(C#N)c1)[N@@H+](C)CC(=O)NCc1ccco1 ZINC000009594114 211105004 /nfs/dbraw/zinc/10/50/04/211105004.db2.gz BPGVOHGXUSLZKJ-CYBMUJFWSA-N 1 2 340.383 1.726 50 30 EDEALO C=CCNC(=O)C[NH+]1CCN(c2ccnc3c(F)ccc(F)c23)CC1 ZINC000058296263 275430071 /nfs/dbraw/zinc/43/00/71/275430071.db2.gz UPUMZWQXFSYSIV-UHFFFAOYSA-N 1 2 346.381 1.937 50 30 EDEALO Cc1csc(=O)n1CC[NH+]1CCN(c2cc(C#N)ccn2)CC1 ZINC000044714684 440877978 /nfs/dbraw/zinc/87/79/78/440877978.db2.gz AQKVUWNVRULSGE-UHFFFAOYSA-N 1 2 329.429 1.307 50 30 EDEALO CCNC(=O)NC(=O)[C@H](C)[NH+]1CCN(c2ccc(C#N)cc2F)CC1 ZINC000058330334 441180611 /nfs/dbraw/zinc/18/06/11/441180611.db2.gz JOUIUVLKZRKWAC-LBPRGKRZSA-N 1 2 347.394 1.054 50 30 EDEALO C=CCn1c(=O)[nH]c(O)c([C@H]2[NH2+]CCc3c4ccccc4[nH]c32)c1=O ZINC000020610599 441264714 /nfs/dbraw/zinc/26/47/14/441264714.db2.gz MIYKTYQBWVCJOP-OAHLLOKOSA-N 1 2 338.367 1.145 50 30 EDEALO C=CCn1c(O)c([C@H]2[NH2+]CCc3c4ccccc4[nH]c32)c(=O)[nH]c1=O ZINC000020610599 441264718 /nfs/dbraw/zinc/26/47/18/441264718.db2.gz MIYKTYQBWVCJOP-OAHLLOKOSA-N 1 2 338.367 1.145 50 30 EDEALO CC(C)[N@@H+]1CCc2c(C#N)c(N3CCOCC3)n3cnnc3c2C1 ZINC000020677437 441265552 /nfs/dbraw/zinc/26/55/52/441265552.db2.gz HGEPNFNQWYNOHY-UHFFFAOYSA-N 1 2 326.404 1.204 50 30 EDEALO CC(C)[N@H+]1CCc2c(C#N)c(N3CCOCC3)n3cnnc3c2C1 ZINC000020677437 441265557 /nfs/dbraw/zinc/26/55/57/441265557.db2.gz HGEPNFNQWYNOHY-UHFFFAOYSA-N 1 2 326.404 1.204 50 30 EDEALO N#Cc1c[nH]c(C(=O)N2C[C@H]3OCC[N@H+](Cc4ccccc4)[C@H]3C2)c1 ZINC000089834987 441584941 /nfs/dbraw/zinc/58/49/41/441584941.db2.gz NAZXMYHUZILOPY-ZWKOTPCHSA-N 1 2 336.395 1.612 50 30 EDEALO N#Cc1c[nH]c(C(=O)N2C[C@H]3OCC[N@@H+](Cc4ccccc4)[C@H]3C2)c1 ZINC000089834987 441584948 /nfs/dbraw/zinc/58/49/48/441584948.db2.gz NAZXMYHUZILOPY-ZWKOTPCHSA-N 1 2 336.395 1.612 50 30 EDEALO CC(C)(C)c1nnnn1C[N@@H+]1CCCN(c2ncccc2C#N)CC1 ZINC000057105188 441786327 /nfs/dbraw/zinc/78/63/27/441786327.db2.gz UWBKYCUREIBZHT-UHFFFAOYSA-N 1 2 340.435 1.407 50 30 EDEALO CC(C)(C)c1nnnn1C[N@H+]1CCCN(c2ncccc2C#N)CC1 ZINC000057105188 441786329 /nfs/dbraw/zinc/78/63/29/441786329.db2.gz UWBKYCUREIBZHT-UHFFFAOYSA-N 1 2 340.435 1.407 50 30 EDEALO N#CCn1c(=O)c2ccccc2nc1C[N@@H+]1CCC[C@@H]1Cn1cncn1 ZINC000069484690 441947740 /nfs/dbraw/zinc/94/77/40/441947740.db2.gz RJCIGYLGJGMMEG-CQSZACIVSA-N 1 2 349.398 1.176 50 30 EDEALO N#CCn1c(=O)c2ccccc2nc1C[N@H+]1CCC[C@@H]1Cn1cncn1 ZINC000069484690 441947744 /nfs/dbraw/zinc/94/77/44/441947744.db2.gz RJCIGYLGJGMMEG-CQSZACIVSA-N 1 2 349.398 1.176 50 30 EDEALO N#Cc1c(F)cccc1S(=O)(=O)N1CCC[C@@H](c2[nH]cc[nH+]2)C1 ZINC000095972950 441966387 /nfs/dbraw/zinc/96/63/87/441966387.db2.gz PEDOTVQHCUXRRS-LLVKDONJSA-N 1 2 334.376 1.989 50 30 EDEALO CC(=O)N1CC[NH+](CCNc2c(C#N)cnc3c(C)cccc32)CC1 ZINC000096424105 442124184 /nfs/dbraw/zinc/12/41/84/442124184.db2.gz KKIWSOVOZVEPTH-UHFFFAOYSA-N 1 2 337.427 1.991 50 30 EDEALO Cc1noc([C@@H]2CCCN(c3[nH+]cnc4c3cnn4CCC#N)C2)n1 ZINC000097200402 442183590 /nfs/dbraw/zinc/18/35/90/442183590.db2.gz VFDWGRNJHVFLQM-GFCCVEGCSA-N 1 2 338.375 1.815 50 30 EDEALO C=CC[NH+]1CCN(C(=O)c2c(OC)cc(=O)n3c2CCCCC3)CC1 ZINC000583648806 448455655 /nfs/dbraw/zinc/45/56/55/448455655.db2.gz SFCZJVQVRUYTBU-UHFFFAOYSA-N 1 2 345.443 1.527 50 30 EDEALO C[C@@H](C(=O)N1CCC(C#N)(c2ccccc2)CC1)[NH+]1CCN(C)CC1 ZINC000426398963 447434585 /nfs/dbraw/zinc/43/45/85/447434585.db2.gz CELHMJMQNZWPKH-KRWDZBQOSA-N 1 2 340.471 1.706 50 30 EDEALO C[C@H](Cn1cc[nH+]c1)NC(=O)N1CCN(c2cc(C#N)ccn2)CC1 ZINC000047027714 441149343 /nfs/dbraw/zinc/14/93/43/441149343.db2.gz VFBWPHJBDPPGKC-CQSZACIVSA-N 1 2 339.403 1.070 50 30 EDEALO C[C@H](Oc1cccc(C#N)c1)C(=O)N1CCN(Cc2[nH]cc[nH+]2)CC1 ZINC000072282099 441219803 /nfs/dbraw/zinc/21/98/03/441219803.db2.gz FVOTYMNMHRAFIN-AWEZNQCLSA-N 1 2 339.399 1.393 50 30 EDEALO C=CCc1cccc2cc(C(=O)NCC[NH+]3CCOCC3)c(=O)oc21 ZINC000019618871 441258613 /nfs/dbraw/zinc/25/86/13/441258613.db2.gz IGUQIUOCNPOHJC-UHFFFAOYSA-N 1 2 342.395 1.584 50 30 EDEALO CC(C)[C@@H](CNS(=O)(=O)c1ccc(C#N)cc1)[NH+]1CCOCC1 ZINC000025373827 441343001 /nfs/dbraw/zinc/34/30/01/441343001.db2.gz BRVPNHSFLRYSOE-MRXNPFEDSA-N 1 2 337.445 1.193 50 30 EDEALO Cc1nc([C@@H]2CCC[N@@H+]2C[C@H](O)COc2ccc(C#N)cc2)no1 ZINC000095393679 441918246 /nfs/dbraw/zinc/91/82/46/441918246.db2.gz DYVWMDZVNJROQQ-HOCLYGCPSA-N 1 2 328.372 1.827 50 30 EDEALO Cc1nc([C@@H]2CCC[N@H+]2C[C@H](O)COc2ccc(C#N)cc2)no1 ZINC000095393679 441918251 /nfs/dbraw/zinc/91/82/51/441918251.db2.gz DYVWMDZVNJROQQ-HOCLYGCPSA-N 1 2 328.372 1.827 50 30 EDEALO CC(C)N1CCC[C@@H]([NH+]2CCN(c3ccc(C#N)cn3)CC2)C1=O ZINC000095963680 441961865 /nfs/dbraw/zinc/96/18/65/441961865.db2.gz PPIIQOMMPXRJKL-MRXNPFEDSA-N 1 2 327.432 1.475 50 30 EDEALO Cn1c[nH+]cc1[C@H]1[C@H](NC(=O)Cn2cccn2)CCC(=O)N1C1CC1 ZINC000329079367 444466976 /nfs/dbraw/zinc/46/69/76/444466976.db2.gz QUYXIKQXFZOFGM-CXAGYDPISA-N 1 2 342.403 1.468 50 30 EDEALO Cc1cc(NC(=O)CN(C)c2[nH+]cnc3c2cnn3CCC#N)no1 ZINC000097200074 525135209 /nfs/dbraw/zinc/13/52/09/525135209.db2.gz QOKUYBSEEZHITP-UHFFFAOYSA-N 1 2 340.347 1.111 50 30 EDEALO NC(=O)[C@@H]1Cc2ccccc2C[N@@H+]1Cc1cc(C#CCO)cs1 ZINC000215775491 241146763 /nfs/dbraw/zinc/14/67/63/241146763.db2.gz JBSDNSDEEPRNMT-KRWDZBQOSA-N 1 2 326.421 1.504 50 30 EDEALO NC(=O)[C@@H]1Cc2ccccc2C[N@H+]1Cc1cc(C#CCO)cs1 ZINC000215775491 241146768 /nfs/dbraw/zinc/14/67/68/241146768.db2.gz JBSDNSDEEPRNMT-KRWDZBQOSA-N 1 2 326.421 1.504 50 30 EDEALO CC(C)(O)C#Cc1ccc(C(=O)N2CCN(c3cccc[nH+]3)CC2)o1 ZINC000018222877 211991312 /nfs/dbraw/zinc/99/13/12/211991312.db2.gz XUSWFDRNLPMACH-UHFFFAOYSA-N 1 2 339.395 1.759 50 30 EDEALO N#Cc1nccnc1NCC[NH+]1CCN(C(=O)C2CCCC2)CC1 ZINC000071904249 441191617 /nfs/dbraw/zinc/19/16/17/441191617.db2.gz UBKZYZALEUFGLF-UHFFFAOYSA-N 1 2 328.420 1.095 50 30 EDEALO COC[C@@H](C)[NH+]1CCN(S(=O)(=O)c2ccc(F)c(C#N)c2)CC1 ZINC000071921601 441197835 /nfs/dbraw/zinc/19/78/35/441197835.db2.gz UPSVTARFBVZXCE-GFCCVEGCSA-N 1 2 341.408 1.039 50 30 EDEALO C=CCN(Cc1cccc(C#N)c1)C(=O)NCC[NH+]1CCOCC1 ZINC000063399017 441327419 /nfs/dbraw/zinc/32/74/19/441327419.db2.gz YUWRTPPXUPQQRS-UHFFFAOYSA-N 1 2 328.416 1.588 50 30 EDEALO COc1ccc(NC(=O)[C@@H](C)O[NH+]=C(N)C(C)(C)OC)c(OC)c1 ZINC000075092364 441492527 /nfs/dbraw/zinc/49/25/27/441492527.db2.gz MMBPEIYKEASTJW-SNVBAGLBSA-N 1 2 339.392 1.745 50 30 EDEALO N#Cc1ccc(OC[C@H](O)C[NH+]2CCN(C[C@@H]3CCCO3)CC2)cc1 ZINC000032768642 441570848 /nfs/dbraw/zinc/57/08/48/441570848.db2.gz HSVDDROCRFSAOM-MJGOQNOKSA-N 1 2 345.443 1.095 50 30 EDEALO C=CCOc1ccc(C(=O)NCC[NH+]2CCN(C(C)=O)CC2)cc1 ZINC000032928130 441579182 /nfs/dbraw/zinc/57/91/82/441579182.db2.gz AFZQGPWERWVYSH-UHFFFAOYSA-N 1 2 331.416 1.145 50 30 EDEALO C#CCOc1ccc(F)cc1NC(=O)N[C@H](C)C[NH+]1CCN(C)CC1 ZINC000076070654 441593229 /nfs/dbraw/zinc/59/32/29/441593229.db2.gz NXOYEVLUCGNYCP-CQSZACIVSA-N 1 2 348.422 1.595 50 30 EDEALO COCCCNC(=O)[C@H](C)[NH+]1CCN(c2ccc(F)cc2C#N)CC1 ZINC000096429407 442128017 /nfs/dbraw/zinc/12/80/17/442128017.db2.gz CIJFDHRZWXGUNP-AWEZNQCLSA-N 1 2 348.422 1.361 50 30 EDEALO CC(C)NC(=O)[C@H](C)[NH+]1CCN(c2ccc([N+](=O)[O-])c(C#N)c2)CC1 ZINC000097144779 442176116 /nfs/dbraw/zinc/17/61/16/442176116.db2.gz SAACBGSSGKWQPS-ZDUSSCGKSA-N 1 2 345.403 1.502 50 30 EDEALO N#CCCn1ncc2c1nc[nH+]c2NCCC(=O)NC1CCCCC1 ZINC000097200286 442183701 /nfs/dbraw/zinc/18/37/01/442183701.db2.gz MQCDTZPOZKUNHF-UHFFFAOYSA-N 1 2 341.419 1.991 50 30 EDEALO N#Cc1ccc(NCCC(=O)N2CCN(c3cccc[nH+]3)CC2)cn1 ZINC000195536141 443030271 /nfs/dbraw/zinc/03/02/71/443030271.db2.gz YWPRYDCMDBCDHH-UHFFFAOYSA-N 1 2 336.399 1.499 50 30 EDEALO Cc1cc(=O)n2c3ccccc3n(C[C@H](O)Cn3cc[nH+]c3)c2c1C#N ZINC000001058528 209705584 /nfs/dbraw/zinc/70/55/84/209705584.db2.gz KQMRYWLNFORQCM-CQSZACIVSA-N 1 2 347.378 1.692 50 30 EDEALO N#Cc1ccc(OC(F)F)c(NC(=O)N2CC[NH+](CCO)CC2)c1 ZINC000150934809 223759269 /nfs/dbraw/zinc/75/92/69/223759269.db2.gz RVQQQEXPTBFBLW-UHFFFAOYSA-N 1 2 340.330 1.301 50 30 EDEALO N#Cc1cccnc1-c1ccc(C(=O)NCC[NH+]2CCOCC2)cc1 ZINC000426360128 447424226 /nfs/dbraw/zinc/42/42/26/447424226.db2.gz UBCZAPYPNGDOSV-UHFFFAOYSA-N 1 2 336.395 1.682 50 30 EDEALO Cc1oc(-n2cccc2)c(C#N)c1C(=O)N[C@H](C)C[NH+]1CCOCC1 ZINC000044940305 440915736 /nfs/dbraw/zinc/91/57/36/440915736.db2.gz JHPREDCSYUUURN-CYBMUJFWSA-N 1 2 342.399 1.701 50 30 EDEALO COc1ccc(C(=O)ONC(=[NH2+])[C@H]2COc3ccccc3O2)cc1 ZINC000008552921 441095790 /nfs/dbraw/zinc/09/57/90/441095790.db2.gz DBJVHXMZWZXVPI-OAHLLOKOSA-N 1 2 328.324 1.964 50 30 EDEALO Cc1csc(N2CC[N@@H+](CC(=O)N[C@@](C)(C#N)C3CC3)C[C@@H]2C)n1 ZINC000071863949 441173375 /nfs/dbraw/zinc/17/33/75/441173375.db2.gz KVDYZMFGJAOBDO-GUYCJALGSA-N 1 2 347.488 1.771 50 30 EDEALO Cc1csc(N2CC[N@H+](CC(=O)N[C@@](C)(C#N)C3CC3)C[C@@H]2C)n1 ZINC000071863949 441173379 /nfs/dbraw/zinc/17/33/79/441173379.db2.gz KVDYZMFGJAOBDO-GUYCJALGSA-N 1 2 347.488 1.771 50 30 EDEALO C[C@H]1CCCCN1C(=O)C[NH+]1CCN(c2ncccc2C#N)CC1 ZINC000071873517 441179208 /nfs/dbraw/zinc/17/92/08/441179208.db2.gz OVIDWWYLJZVJCI-HNNXBMFYSA-N 1 2 327.432 1.476 50 30 EDEALO C[C@@H](C(=O)N1CCOCC1)[NH+]1CCN(c2ccc(C#N)cc2F)CC1 ZINC000058323626 441179398 /nfs/dbraw/zinc/17/93/98/441179398.db2.gz JITWLEBHXASNOH-AWEZNQCLSA-N 1 2 346.406 1.067 50 30 EDEALO C=CCOC[C@H](O)C[N@@H+]1CCO[C@H](COc2cc(C)ccc2F)C1 ZINC000105022265 441228401 /nfs/dbraw/zinc/22/84/01/441228401.db2.gz QGDRHTDMBDGYJT-CVEARBPZSA-N 1 2 339.407 1.777 50 30 EDEALO C=CCOC[C@H](O)C[N@H+]1CCO[C@H](COc2cc(C)ccc2F)C1 ZINC000105022265 441228406 /nfs/dbraw/zinc/22/84/06/441228406.db2.gz QGDRHTDMBDGYJT-CVEARBPZSA-N 1 2 339.407 1.777 50 30 EDEALO COc1ccc([C@@H](O)CNc2[nH+]cnc3c2cnn3CCC#N)cc1 ZINC000065540442 441455079 /nfs/dbraw/zinc/45/50/79/441455079.db2.gz OBZFLPFVNFTEKU-HNNXBMFYSA-N 1 2 338.371 1.894 50 30 EDEALO CC(=O)N1CC[NH+]([C@H]2CN(Cc3cc(C#N)ccc3F)C[C@H]2C)CC1 ZINC000076055299 441588746 /nfs/dbraw/zinc/58/87/46/441588746.db2.gz AAOBDRVPHBQHBX-KUHUBIRLSA-N 1 2 344.434 1.682 50 30 EDEALO C=CC[NH+]1C[C@@H]2C[N@@H+](Cc3cc(C(C)=O)cn3C)C[C@]2(C(=O)[O-])C1 ZINC000096162714 442052472 /nfs/dbraw/zinc/05/24/72/442052472.db2.gz JPKARKRKPRMGAT-CRAIPNDOSA-N 1 2 331.416 1.232 50 30 EDEALO C=CC[NH+]1C[C@@H]2C[N@H+](Cc3cc(C(C)=O)cn3C)C[C@]2(C(=O)[O-])C1 ZINC000096162714 442052476 /nfs/dbraw/zinc/05/24/76/442052476.db2.gz JPKARKRKPRMGAT-CRAIPNDOSA-N 1 2 331.416 1.232 50 30 EDEALO C=CC[N@H+]1C[C@@H]2C[NH+](Cc3cc(C(C)=O)cn3C)C[C@]2(C(=O)[O-])C1 ZINC000096162714 442052479 /nfs/dbraw/zinc/05/24/79/442052479.db2.gz JPKARKRKPRMGAT-CRAIPNDOSA-N 1 2 331.416 1.232 50 30 EDEALO C=CC[N@@H+]1C[C@@H]2C[NH+](Cc3cc(C(C)=O)cn3C)C[C@]2(C(=O)[O-])C1 ZINC000096162714 442052481 /nfs/dbraw/zinc/05/24/81/442052481.db2.gz JPKARKRKPRMGAT-CRAIPNDOSA-N 1 2 331.416 1.232 50 30 EDEALO C#CCNC(=O)C[N@H+]1CCCN(C(=O)/C=C/c2ccc(F)cc2)CC1 ZINC000069892839 442068244 /nfs/dbraw/zinc/06/82/44/442068244.db2.gz ZZTFWZVXNCIRRZ-RMKNXTFCSA-N 1 2 343.402 1.123 50 30 EDEALO C#CCNC(=O)C[N@@H+]1CCCN(C(=O)/C=C/c2ccc(F)cc2)CC1 ZINC000069892839 442068250 /nfs/dbraw/zinc/06/82/50/442068250.db2.gz ZZTFWZVXNCIRRZ-RMKNXTFCSA-N 1 2 343.402 1.123 50 30 EDEALO C[C@@H](C(=O)N1CCCC1)[NH+]1CCN(c2cc(C#N)cc(Cl)n2)CC1 ZINC000888096237 591026565 /nfs/dbraw/zinc/02/65/65/591026565.db2.gz ZJTQPCHVUSUBQG-ZDUSSCGKSA-N 1 2 347.850 1.740 50 30 EDEALO COc1ccc(C(=O)N2CC[NH+](Cc3cc(C#N)n(C)c3)CC2)cc1 ZINC000072126650 216018198 /nfs/dbraw/zinc/01/81/98/216018198.db2.gz IDIUUJAQHFZMRK-UHFFFAOYSA-N 1 2 338.411 1.863 50 30 EDEALO COCCn1c[nH+]cc1CN1CCN(c2ncccc2C#N)CC1 ZINC000244690913 243056999 /nfs/dbraw/zinc/05/69/99/243056999.db2.gz IZIHPFGHZVBCNG-UHFFFAOYSA-N 1 2 326.404 1.118 50 30 EDEALO N#Cc1ccc(S(=O)(=O)NCCc2cn3ccccc3[nH+]2)cc1 ZINC000014849047 441189886 /nfs/dbraw/zinc/18/98/86/441189886.db2.gz BULLCUSBRCWWIM-UHFFFAOYSA-N 1 2 326.381 1.727 50 30 EDEALO CN(CC[NH+]1CCOCC1)C(=O)NCCNc1cccc(F)c1C#N ZINC000072274226 441215222 /nfs/dbraw/zinc/21/52/22/441215222.db2.gz JVQPIWXSLRLTQB-UHFFFAOYSA-N 1 2 349.410 1.083 50 30 EDEALO CC(C)N1CCC[C@H]([NH+]2CCN(C(=O)C3(C#N)CCC3)CC2)C1=O ZINC000095998253 441975258 /nfs/dbraw/zinc/97/52/58/441975258.db2.gz QALVFBVVJWHGPJ-HNNXBMFYSA-N 1 2 332.448 1.224 50 30 EDEALO Cn1c2ccccc2nc1[C@@H]([NH2+]CC(=O)NCC#N)c1ccccc1 ZINC000126057189 442072766 /nfs/dbraw/zinc/07/27/66/442072766.db2.gz LFSBEONRRJXFHS-SFHVURJKSA-N 1 2 333.395 1.892 50 30 EDEALO C#CCNC(=O)C[N@@H+](C)[C@H]1c2cc(Cl)cc(Cl)c2C[C@H]1O ZINC000241135387 443205897 /nfs/dbraw/zinc/20/58/97/443205897.db2.gz JOXRNOITLJRPKB-HIFRSBDPSA-N 1 2 327.211 1.633 50 30 EDEALO C#CCNC(=O)C[N@H+](C)[C@H]1c2cc(Cl)cc(Cl)c2C[C@H]1O ZINC000241135387 443205898 /nfs/dbraw/zinc/20/58/98/443205898.db2.gz JOXRNOITLJRPKB-HIFRSBDPSA-N 1 2 327.211 1.633 50 30 EDEALO C=CCCS(=O)(=O)N1CC[C@@H](Oc2ccc[nH+]c2N(C)C)C1 ZINC000252509556 534784961 /nfs/dbraw/zinc/78/49/61/534784961.db2.gz YQLUDSZCSWFDDW-CYBMUJFWSA-N 1 2 325.434 1.507 50 30 EDEALO N#CCCN(CC[NH+]1CCOCC1)C(=O)c1nccc2ccccc21 ZINC000069492550 526456984 /nfs/dbraw/zinc/45/69/84/526456984.db2.gz ZNXJXOJPWTWRHA-UHFFFAOYSA-N 1 2 338.411 1.923 50 30 EDEALO Cn1ccnc1CN1CC[NH+](CCOc2ccccc2C#N)CC1 ZINC000069367621 215388739 /nfs/dbraw/zinc/38/87/39/215388739.db2.gz MDRPGVRMTJUHIB-UHFFFAOYSA-N 1 2 325.416 1.488 50 30 EDEALO N#Cc1ccc(C[NH+]2CCN(C(=O)[C@@H](O)c3ccccc3)CC2)cc1 ZINC000072843792 216314398 /nfs/dbraw/zinc/31/43/98/216314398.db2.gz VBRKDPSBFNHEFS-IBGZPJMESA-N 1 2 335.407 1.936 50 30 EDEALO C#CC[N@H+](CC(=O)N[C@H]1CCCCNC1=O)Cc1ccc(F)cc1 ZINC000065958193 258012003 /nfs/dbraw/zinc/01/20/03/258012003.db2.gz SAKPXXBCVCCJCU-INIZCTEOSA-N 1 2 331.391 1.046 50 30 EDEALO C#CC[N@@H+](CC(=O)N[C@H]1CCCCNC1=O)Cc1ccc(F)cc1 ZINC000065958193 258012004 /nfs/dbraw/zinc/01/20/04/258012004.db2.gz SAKPXXBCVCCJCU-INIZCTEOSA-N 1 2 331.391 1.046 50 30 EDEALO C=CCNC(=S)NC[C@H](c1ccc(OC)cc1)[NH+]1CCOCC1 ZINC000016318426 258017188 /nfs/dbraw/zinc/01/71/88/258017188.db2.gz IHGCXICZLFUDDG-MRXNPFEDSA-N 1 2 335.473 1.719 50 30 EDEALO C[N@@H+]1CCc2c(C#N)c(SCC(N)=O)nc(N3CCCC3)c2C1 ZINC000013731122 441166486 /nfs/dbraw/zinc/16/64/86/441166486.db2.gz JWACRGGGOWJQLB-UHFFFAOYSA-N 1 2 331.445 1.119 50 30 EDEALO C[N@H+]1CCc2c(C#N)c(SCC(N)=O)nc(N3CCCC3)c2C1 ZINC000013731122 441166488 /nfs/dbraw/zinc/16/64/88/441166488.db2.gz JWACRGGGOWJQLB-UHFFFAOYSA-N 1 2 331.445 1.119 50 30 EDEALO CC[C@@](C)(CNS(=O)(=O)c1ccc(C#N)cc1)[NH+]1CCOCC1 ZINC000030425460 441492767 /nfs/dbraw/zinc/49/27/67/441492767.db2.gz LQLNQZSDQLWIEZ-INIZCTEOSA-N 1 2 337.445 1.337 50 30 EDEALO N#Cc1nc(N)n(Cc2cn3cc(Br)ccc3[nH+]2)c1C#N ZINC000095988634 441972131 /nfs/dbraw/zinc/97/21/31/441972131.db2.gz MVSAQDDRRLVQLF-UHFFFAOYSA-N 1 2 342.160 1.667 50 30 EDEALO N#CCCN(CC[NH+]1CCOCC1)C(=O)c1cn2ccccc2n1 ZINC000069666465 442007655 /nfs/dbraw/zinc/00/76/55/442007655.db2.gz IHVKCGUTZFALFT-UHFFFAOYSA-N 1 2 327.388 1.022 50 30 EDEALO Cn1cc[nH+]c1CN1CCCN(C(=O)Cc2ccc(C#N)cc2)CC1 ZINC000069917583 442073252 /nfs/dbraw/zinc/07/32/52/442073252.db2.gz DXYJJJNRAVXXIB-UHFFFAOYSA-N 1 2 337.427 1.569 50 30 EDEALO Cn1ccnc1C[N@@H+]1CCCN(C(=O)Cc2ccc(C#N)cc2)CC1 ZINC000069917583 442073259 /nfs/dbraw/zinc/07/32/59/442073259.db2.gz DXYJJJNRAVXXIB-UHFFFAOYSA-N 1 2 337.427 1.569 50 30 EDEALO Cn1ccnc1C[N@H+]1CCCN(C(=O)Cc2ccc(C#N)cc2)CC1 ZINC000069917583 442073266 /nfs/dbraw/zinc/07/32/66/442073266.db2.gz DXYJJJNRAVXXIB-UHFFFAOYSA-N 1 2 337.427 1.569 50 30 EDEALO Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)N[C@@H]1CCc2[nH+]ccn2C1 ZINC000097197464 442180119 /nfs/dbraw/zinc/18/01/19/442180119.db2.gz OUJVVQTUAJFSMN-CYBMUJFWSA-N 1 2 339.399 1.124 50 30 EDEALO N#CCCn1ncc2c1nc[nH+]c2NCc1nncn1-c1ccccc1 ZINC000097199736 442183579 /nfs/dbraw/zinc/18/35/79/442183579.db2.gz UNXNEAHMIYNDMF-UHFFFAOYSA-N 1 2 345.370 1.933 50 30 EDEALO COC(=O)C[N@@H+]1CCC[C@H](CNc2ccc(C#N)cc2[N+](=O)[O-])C1 ZINC000253419138 443062485 /nfs/dbraw/zinc/06/24/85/443062485.db2.gz JKNXKONUFNWYMK-CYBMUJFWSA-N 1 2 332.360 1.763 50 30 EDEALO COC(=O)C[N@H+]1CCC[C@H](CNc2ccc(C#N)cc2[N+](=O)[O-])C1 ZINC000253419138 443062491 /nfs/dbraw/zinc/06/24/91/443062491.db2.gz JKNXKONUFNWYMK-CYBMUJFWSA-N 1 2 332.360 1.763 50 30 EDEALO Cc1ncc(C[NH+]2CCN(C(=O)N[C@H](C)c3cn[nH]c3)CC2)s1 ZINC000328805242 444358716 /nfs/dbraw/zinc/35/87/16/444358716.db2.gz HNIAFBCJYRSYDN-LLVKDONJSA-N 1 2 334.449 1.967 50 30 EDEALO N#Cc1cc(NC(=O)C(=O)NCCNc2cccc[nH+]2)ccc1F ZINC000071796345 203113869 /nfs/dbraw/zinc/11/38/69/203113869.db2.gz AJRYJQSVTFGTNN-UHFFFAOYSA-N 1 2 327.319 1.259 50 30 EDEALO Cn1nc(CCNC2=CC(=O)c3ccccc3C2=O)c2c1nc[nH+]c2N ZINC000004235801 440913598 /nfs/dbraw/zinc/91/35/98/440913598.db2.gz RXYJHNCHCHYNAL-UHFFFAOYSA-N 1 2 348.366 1.041 50 30 EDEALO [NH2+]=C(NOC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)c1ccncc1 ZINC000012285081 441130568 /nfs/dbraw/zinc/13/05/68/441130568.db2.gz HNUISFBVYNZLLE-UHFFFAOYSA-N 1 2 331.244 1.375 50 30 EDEALO N#Cc1ccc(N2CC[NH+](Cc3cc(=O)n4ccccc4n3)CC2)nc1 ZINC000012871032 441146254 /nfs/dbraw/zinc/14/62/54/441146254.db2.gz GLFYYTCECRDTMY-UHFFFAOYSA-N 1 2 346.394 1.283 50 30 EDEALO N#Cc1ccsc1NC(=O)CC[N@@H+]1CCn2c(nnc2C2CC2)C1 ZINC000084618147 441410008 /nfs/dbraw/zinc/41/00/08/441410008.db2.gz BHNOMBNOOPMQTF-UHFFFAOYSA-N 1 2 342.428 1.933 50 30 EDEALO N#Cc1ccsc1NC(=O)CC[N@H+]1CCn2c(nnc2C2CC2)C1 ZINC000084618147 441410012 /nfs/dbraw/zinc/41/00/12/441410012.db2.gz BHNOMBNOOPMQTF-UHFFFAOYSA-N 1 2 342.428 1.933 50 30 EDEALO N#CCCn1ncc2c1nc[nH+]c2NCCc1nnc2ccccn21 ZINC000065550454 441457215 /nfs/dbraw/zinc/45/72/15/441457215.db2.gz IRFUQVKGACIXJQ-UHFFFAOYSA-N 1 2 333.359 1.437 50 30 EDEALO C=C(C)CSc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cn1 ZINC000036383859 441607455 /nfs/dbraw/zinc/60/74/55/441607455.db2.gz JGAMUGNLIGJBEP-UHFFFAOYSA-N 1 2 327.475 1.686 50 30 EDEALO Cn1c(Cn2cc[nH+]c2)nnc1[C@@H]1CCCN(c2cc(C#N)ccn2)C1 ZINC000095359158 441912871 /nfs/dbraw/zinc/91/28/71/441912871.db2.gz SXVCPOKFCHXTGE-OAHLLOKOSA-N 1 2 348.414 1.711 50 30 EDEALO C[C@H](CC#N)N(C)C(=O)C(=O)Nc1cccc(-c2[nH+]ccn2C)c1 ZINC000131916942 442383322 /nfs/dbraw/zinc/38/33/22/442383322.db2.gz UHOAILYMIBWJCT-GFCCVEGCSA-N 1 2 325.372 1.786 50 30 EDEALO C=CC[C@H](CC)NC(=O)NC[C@@]1([NH+]2CCOCC2)CCSC1 ZINC000252495412 443033460 /nfs/dbraw/zinc/03/34/60/443033460.db2.gz OPXMRQUXUBHLTL-HOCLYGCPSA-N 1 2 327.494 1.848 50 30 EDEALO C=CCNC(=O)CC[N@H+]1CCN(Cc2ccc(C)c(C)c2)C(=O)C1 ZINC000244852908 443216217 /nfs/dbraw/zinc/21/62/17/443216217.db2.gz VBMGKZBFYDNCFQ-UHFFFAOYSA-N 1 2 329.444 1.640 50 30 EDEALO C=CCNC(=O)CC[N@@H+]1CCN(Cc2ccc(C)c(C)c2)C(=O)C1 ZINC000244852908 443216219 /nfs/dbraw/zinc/21/62/19/443216219.db2.gz VBMGKZBFYDNCFQ-UHFFFAOYSA-N 1 2 329.444 1.640 50 30 EDEALO CC(C)(C)c1nc(CC(=O)N[C@@H](CO)C[NH+]2CCOCC2)cs1 ZINC000328590018 444388750 /nfs/dbraw/zinc/38/87/50/444388750.db2.gz WBGICPVLPDEUPZ-CYBMUJFWSA-N 1 2 341.477 1.633 50 30 EDEALO C#CC[NH+]1CCN(c2ncnc3sc(C(=O)OCC)c(C)c32)CC1 ZINC000024201942 275382922 /nfs/dbraw/zinc/38/29/22/275382922.db2.gz BFPNDSCFELJUGG-UHFFFAOYSA-N 1 2 344.440 1.932 50 30 EDEALO Cc1csc(N2CC[N@@H+](CC(=O)N(C)C(C)(C)C#N)C[C@H]2C)n1 ZINC000106906534 441387747 /nfs/dbraw/zinc/38/77/47/441387747.db2.gz XDCGKUADWCMZKP-CYBMUJFWSA-N 1 2 335.477 1.723 50 30 EDEALO Cc1csc(N2CC[N@H+](CC(=O)N(C)C(C)(C)C#N)C[C@H]2C)n1 ZINC000106906534 441387749 /nfs/dbraw/zinc/38/77/49/441387749.db2.gz XDCGKUADWCMZKP-CYBMUJFWSA-N 1 2 335.477 1.723 50 30 EDEALO C#CCNC(=O)[C@@H](C)[NH+]1CCN(c2nc3ccccc3s2)CC1 ZINC000075119690 441497312 /nfs/dbraw/zinc/49/73/12/441497312.db2.gz HWJJFMMUSRPJKO-CYBMUJFWSA-N 1 2 328.441 1.556 50 30 EDEALO CCC[C@@H]1C[N@H+](CC(=O)N2CCN([C@H](C#N)C(C)C)CC2)CCO1 ZINC000108373891 441450190 /nfs/dbraw/zinc/45/01/90/441450190.db2.gz AVIZXHRKYPLLQE-IAGOWNOFSA-N 1 2 336.480 1.180 50 30 EDEALO CCC[C@@H]1C[N@@H+](CC(=O)N2CCN([C@H](C#N)C(C)C)CC2)CCO1 ZINC000108373891 441450194 /nfs/dbraw/zinc/45/01/94/441450194.db2.gz AVIZXHRKYPLLQE-IAGOWNOFSA-N 1 2 336.480 1.180 50 30 EDEALO CC(C)[C@@H](C#N)N1CCN(C(=O)C[N@@H+]2C[C@@H](C)OCC2(C)C)CC1 ZINC000110705933 441522601 /nfs/dbraw/zinc/52/26/01/441522601.db2.gz KIXUVRMMBKZSCS-HZPDHXFCSA-N 1 2 336.480 1.178 50 30 EDEALO CC(C)[C@@H](C#N)N1CCN(C(=O)C[N@H+]2C[C@@H](C)OCC2(C)C)CC1 ZINC000110705933 441522607 /nfs/dbraw/zinc/52/26/07/441522607.db2.gz KIXUVRMMBKZSCS-HZPDHXFCSA-N 1 2 336.480 1.178 50 30 EDEALO CC[N@@H+](Cc1ccc(C#N)cc1F)Cc1cc(=O)n(C)c(=O)n1C ZINC000040120074 441620541 /nfs/dbraw/zinc/62/05/41/441620541.db2.gz YZDSGGHPQUOPEV-UHFFFAOYSA-N 1 2 330.363 1.117 50 30 EDEALO CC[N@H+](Cc1ccc(C#N)cc1F)Cc1cc(=O)n(C)c(=O)n1C ZINC000040120074 441620543 /nfs/dbraw/zinc/62/05/43/441620543.db2.gz YZDSGGHPQUOPEV-UHFFFAOYSA-N 1 2 330.363 1.117 50 30 EDEALO COCCn1cc[nH+]c1C1CCN(C(=O)c2ccc(C#N)nc2)CC1 ZINC000091551645 441711150 /nfs/dbraw/zinc/71/11/50/441711150.db2.gz PHOBINXOMLRYJD-UHFFFAOYSA-N 1 2 339.399 1.816 50 30 EDEALO C#CC[N@H+](CC(=O)N[C@@H]1CCCCNC1=O)Cc1ccc(F)cc1 ZINC000068334306 441777041 /nfs/dbraw/zinc/77/70/41/441777041.db2.gz SAKPXXBCVCCJCU-MRXNPFEDSA-N 1 2 331.391 1.046 50 30 EDEALO C#CC[N@@H+](CC(=O)N[C@@H]1CCCCNC1=O)Cc1ccc(F)cc1 ZINC000068334306 441777046 /nfs/dbraw/zinc/77/70/46/441777046.db2.gz SAKPXXBCVCCJCU-MRXNPFEDSA-N 1 2 331.391 1.046 50 30 EDEALO Cc1cc(N2CCN(c3ccc(C(N)=O)cc3)CC2)c(C#N)c(C)[nH+]1 ZINC000095430791 441925758 /nfs/dbraw/zinc/92/57/58/441925758.db2.gz XEOBLPAXGNTLBU-UHFFFAOYSA-N 1 2 335.411 1.996 50 30 EDEALO N#Cc1cc(NC[C@@H](O)C[NH+]2CCOCC2)ccc1C(F)(F)F ZINC000095944265 441956068 /nfs/dbraw/zinc/95/60/68/441956068.db2.gz SCMBMRALWXVSNL-CYBMUJFWSA-N 1 2 329.322 1.682 50 30 EDEALO CO[C@H](C)[C@H](C)NC(=O)N1CC[NH+](Cc2ccc(C#N)cc2)CC1 ZINC000276029517 443649373 /nfs/dbraw/zinc/64/93/73/443649373.db2.gz DSFOWAULLPRMCB-LSDHHAIUSA-N 1 2 330.432 1.809 50 30 EDEALO CC(C)c1nn(C)cc1NC(=O)N1C[C@@H](C)[C@@H]([NH+]2CCOCC2)C1 ZINC000328588772 444388573 /nfs/dbraw/zinc/38/85/73/444388573.db2.gz WGCZLJUVGDDIOG-HIFRSBDPSA-N 1 2 335.452 1.742 50 30 EDEALO C=C(Br)C[N@H+]1CCCN(c2nccc(OC)n2)CC1 ZINC000069535259 203112722 /nfs/dbraw/zinc/11/27/22/203112722.db2.gz HFZAFWTVNYIAGU-UHFFFAOYSA-N 1 2 327.226 1.906 50 30 EDEALO C=C(Br)C[N@@H+]1CCCN(c2nccc(OC)n2)CC1 ZINC000069535259 203112723 /nfs/dbraw/zinc/11/27/23/203112723.db2.gz HFZAFWTVNYIAGU-UHFFFAOYSA-N 1 2 327.226 1.906 50 30 EDEALO Cn1c(Nc2ccc([NH+]3CCCC3)cc2)c(C#N)c(=O)n(C)c1=O ZINC000012564603 294165892 /nfs/dbraw/zinc/16/58/92/294165892.db2.gz DHQCPSIOBMOCFG-UHFFFAOYSA-N 1 2 325.372 1.299 50 30 EDEALO COc1ccc(N2CC[NH+](CC(=O)NC3(C#N)CCCC3)CC2)cc1 ZINC000057548552 441121442 /nfs/dbraw/zinc/12/14/42/441121442.db2.gz BFWHFUAJSXHKDP-UHFFFAOYSA-N 1 2 342.443 1.770 50 30 EDEALO C#CCn1c2cc(OC)ccc2cc(C[NH+]2CCN(CC)CC2)c1=O ZINC000023358963 441294236 /nfs/dbraw/zinc/29/42/36/441294236.db2.gz BTVFQQIIKNZGQO-UHFFFAOYSA-N 1 2 339.439 1.781 50 30 EDEALO COc1cc2c(nn1)CC[N@H+](C[C@@H](O)COc1ccc(C#N)cc1)C2 ZINC000089432345 441550545 /nfs/dbraw/zinc/55/05/45/441550545.db2.gz SZMJCPHXGQZGSB-OAHLLOKOSA-N 1 2 340.383 1.155 50 30 EDEALO COc1cc2c(nn1)CC[N@@H+](C[C@@H](O)COc1ccc(C#N)cc1)C2 ZINC000089432345 441550550 /nfs/dbraw/zinc/55/05/50/441550550.db2.gz SZMJCPHXGQZGSB-OAHLLOKOSA-N 1 2 340.383 1.155 50 30 EDEALO Cn1cc[nH+]c1CN1CCN(c2nc3c(cc2C#N)CCCC3)CC1 ZINC000095452070 441929053 /nfs/dbraw/zinc/92/90/53/441929053.db2.gz GNLFFQZPXBIKFR-UHFFFAOYSA-N 1 2 336.443 1.888 50 30 EDEALO C[C@@H]1C[C@@H]([NH2+][C@H](C(N)=O)c2ccc(C#N)cc2)C(=O)N1c1ccccc1 ZINC000078939618 441996321 /nfs/dbraw/zinc/99/63/21/441996321.db2.gz IRKAAXHCZQGTFE-XWIAVFTESA-N 1 2 348.406 1.868 50 30 EDEALO C[C@H](Nc1[nH+]cnc2c1cnn2CCC#N)C(=O)N1CCCCC1 ZINC000097200347 442183114 /nfs/dbraw/zinc/18/31/14/442183114.db2.gz FXSMUSHHVNBURW-LBPRGKRZSA-N 1 2 327.392 1.553 50 30 EDEALO C[C@@H](C#N)CN(C)C(=O)NCc1ccc(N2CCO[C@@H](C)C2)[nH+]c1 ZINC000045877310 526235656 /nfs/dbraw/zinc/23/56/56/526235656.db2.gz GSWKBFTVBXYOJJ-KBPBESRZSA-N 1 2 331.420 1.608 50 30 EDEALO Cn1ncc2c1nc[nH+]c2N1CC[C@H](CNc2ncccc2C#N)C1 ZINC000065474087 201154031 /nfs/dbraw/zinc/15/40/31/201154031.db2.gz QURFGNWIKAPQJN-GFCCVEGCSA-N 1 2 334.387 1.568 50 30 EDEALO Cc1oc(NC(=O)C[NH+]2CCC(N3CCNC3=O)CC2)c(C#N)c1C ZINC000053283606 206822897 /nfs/dbraw/zinc/82/28/97/206822897.db2.gz JOHZBKBOQXRMCA-UHFFFAOYSA-N 1 2 345.403 1.196 50 30 EDEALO C[C@@H]1C[C@@H](C)CN(C(=O)C[NH+]2CCN(c3ncccc3C#N)CC2)C1 ZINC000052721487 132185064 /nfs/dbraw/zinc/18/50/64/132185064.db2.gz DOALTZXIPLBXHQ-HZPDHXFCSA-N 1 2 341.459 1.580 50 30 EDEALO C#CCC[NH+]1CCN(C(=O)c2nn(-c3ccccc3)cc2OC)CC1 ZINC000058379323 441187167 /nfs/dbraw/zinc/18/71/67/441187167.db2.gz SCXQNHBUORQQKQ-UHFFFAOYSA-N 1 2 338.411 1.662 50 30 EDEALO Cc1cnc(N2CC[NH+](Cc3ccc(C#CCO)s3)CC2)nc1N ZINC000065407941 441428198 /nfs/dbraw/zinc/42/81/98/441428198.db2.gz FUSNIKPFQUBYCP-UHFFFAOYSA-N 1 2 343.456 1.095 50 30 EDEALO Cn1c(Cn2cc[nH+]c2)nnc1[C@H]1CCCN(c2cccc(C#N)n2)C1 ZINC000095365769 441913411 /nfs/dbraw/zinc/91/34/11/441913411.db2.gz OYWXYNSTALFRAY-AWEZNQCLSA-N 1 2 348.414 1.711 50 30 EDEALO C#CCNC(=O)C[N@H+]1CCCN(C(=O)[C@@H](C)SCCCC)CC1 ZINC000069351058 441922358 /nfs/dbraw/zinc/92/23/58/441922358.db2.gz ZDYGRUJBIPQGEA-OAHLLOKOSA-N 1 2 339.505 1.192 50 30 EDEALO C#CCNC(=O)C[N@@H+]1CCCN(C(=O)[C@@H](C)SCCCC)CC1 ZINC000069351058 441922361 /nfs/dbraw/zinc/92/23/61/441922361.db2.gz ZDYGRUJBIPQGEA-OAHLLOKOSA-N 1 2 339.505 1.192 50 30 EDEALO COc1nccc(N[C@H]2C[C@H](c3nnc(C[NH+](C)C)n3C)C2)c1C#N ZINC000244633396 243048625 /nfs/dbraw/zinc/04/86/25/243048625.db2.gz GCFCABLKXWVVBE-HAQNSBGRSA-N 1 2 341.419 1.510 50 30 EDEALO Cc1nsc(N2CC[NH+](C[C@H](O)CC(F)(F)F)CC2)c1C#N ZINC000289421088 267696774 /nfs/dbraw/zinc/69/67/74/267696774.db2.gz HXPPRDYFUQAVRY-SNVBAGLBSA-N 1 2 334.367 1.759 50 30 EDEALO C[N@@H+]1CCc2ncnc(N3CCc4c(C#N)c(N)sc4C3)c2C1 ZINC000097212222 277190537 /nfs/dbraw/zinc/19/05/37/277190537.db2.gz BSJCCCHMFWSAKN-UHFFFAOYSA-N 1 2 326.429 1.543 50 30 EDEALO C[N@H+]1CCc2ncnc(N3CCc4c(C#N)c(N)sc4C3)c2C1 ZINC000097212222 277190538 /nfs/dbraw/zinc/19/05/38/277190538.db2.gz BSJCCCHMFWSAKN-UHFFFAOYSA-N 1 2 326.429 1.543 50 30 EDEALO N#Cc1ccccc1S(=O)(=O)N1CC[NH+](C[C@@H]2CCCO2)CC1 ZINC000012598965 441136830 /nfs/dbraw/zinc/13/68/30/441136830.db2.gz ZPOVSMUKTOPQGC-HNNXBMFYSA-N 1 2 335.429 1.044 50 30 EDEALO N#Cc1ccc(N2CCN(C(=O)c3ccc4[nH+]ccn4c3)CC2)nc1 ZINC000057835190 441137434 /nfs/dbraw/zinc/13/74/34/441137434.db2.gz RPCYWTSXHANUNM-UHFFFAOYSA-N 1 2 332.367 1.563 50 30 EDEALO C[C@H](C[NH+]1CCOCC1)N1CCN([C@H](C#N)c2ccccc2)CC1 ZINC000091514484 441709080 /nfs/dbraw/zinc/70/90/80/441709080.db2.gz MPNUKQJINVKMLY-IEBWSBKVSA-N 1 2 328.460 1.590 50 30 EDEALO CCOc1cccc(/C=[NH+]/C[C@H]2CCN(S(C)(=O)=O)C2)c1O ZINC000133101899 442406916 /nfs/dbraw/zinc/40/69/16/442406916.db2.gz RBVRDUYKPGZZTE-HMHNVIDESA-N 1 2 326.418 1.491 50 30 EDEALO Cc1nnc(NC[C@@]2([NH+]3CCOCC3)CCSC2)c(C#N)c1C ZINC000029625715 202189234 /nfs/dbraw/zinc/18/92/34/202189234.db2.gz KUOZLDVEZUTAEV-INIZCTEOSA-N 1 2 333.461 1.585 50 30 EDEALO C[C@H](CNS(=O)(=O)c1ccc(C#N)cc1)[NH+]1C[C@@H](C)O[C@H](C)C1 ZINC000026841005 201062844 /nfs/dbraw/zinc/06/28/44/201062844.db2.gz CDIJGVHKPXYSSX-MGPQQGTHSA-N 1 2 337.445 1.334 50 30 EDEALO C#CC1(OC[C@@H](O)C[NH+]2CCN(C(=O)OCC)CC2)CCCCC1 ZINC000012419815 211374944 /nfs/dbraw/zinc/37/49/44/211374944.db2.gz GBKPJYYHLKECFO-INIZCTEOSA-N 1 2 338.448 1.474 50 30 EDEALO CC(C)N(Cc1ccc(C#N)cc1)C(=O)[C@@H](C)[NH+]1CCN(C)CC1 ZINC000097374729 219018612 /nfs/dbraw/zinc/01/86/12/219018612.db2.gz JCNRIENMLIZFNG-MRXNPFEDSA-N 1 2 328.460 1.931 50 30 EDEALO C#CCNC(=O)c1ccc(NCc2ccc(-n3cc[nH+]c3)nc2)nc1 ZINC000072281387 258015255 /nfs/dbraw/zinc/01/52/55/258015255.db2.gz FCTHFNGFLINSLZ-UHFFFAOYSA-N 1 2 332.367 1.637 50 30 EDEALO Cn1ncc2c1nc[nH+]c2N1CCN(c2cccc(F)c2C#N)CC1 ZINC000040490270 132399655 /nfs/dbraw/zinc/39/96/55/132399655.db2.gz KSBFELQWZPBPNT-UHFFFAOYSA-N 1 2 337.362 1.701 50 30 EDEALO CC1(C)Cc2c(C#N)c(N)n(CC[NH+]3CCOCC3)c(=S)c2CO1 ZINC000020591740 276150408 /nfs/dbraw/zinc/15/04/08/276150408.db2.gz SRZATAKAUSYMRK-UHFFFAOYSA-N 1 2 348.472 1.855 50 30 EDEALO CC[C@@H](C)NC(=O)CN1CC[NH+](CCOc2ccc(C#N)cc2)CC1 ZINC000044742812 440884033 /nfs/dbraw/zinc/88/40/33/440884033.db2.gz KQAJTVLTEIFPHC-MRXNPFEDSA-N 1 2 344.459 1.469 50 30 EDEALO C=CCN(CC=C)C(=O)C[C@@H]1C(=O)NCC[N@H+]1Cc1cccc(F)c1 ZINC000015077970 441195064 /nfs/dbraw/zinc/19/50/64/441195064.db2.gz FGJFGKZXYNDWMP-QGZVFWFLSA-N 1 2 345.418 1.717 50 30 EDEALO C=CCN(CC=C)C(=O)C[C@@H]1C(=O)NCC[N@@H+]1Cc1cccc(F)c1 ZINC000015077970 441195065 /nfs/dbraw/zinc/19/50/65/441195065.db2.gz FGJFGKZXYNDWMP-QGZVFWFLSA-N 1 2 345.418 1.717 50 30 EDEALO N#CCC[N@@H+](CC(=O)N1CCN(c2ccccc2)CC1)CC1CC1 ZINC000072308447 441229055 /nfs/dbraw/zinc/22/90/55/441229055.db2.gz PNBNATSFUIWNOF-UHFFFAOYSA-N 1 2 326.444 1.961 50 30 EDEALO N#CCC[N@H+](CC(=O)N1CCN(c2ccccc2)CC1)CC1CC1 ZINC000072308447 441229061 /nfs/dbraw/zinc/22/90/61/441229061.db2.gz PNBNATSFUIWNOF-UHFFFAOYSA-N 1 2 326.444 1.961 50 30 EDEALO COc1ccc(NC(=O)[C@@H](C)O[NH+]=C(N)[C@@H](C)OC)cc1Cl ZINC000075092376 441492716 /nfs/dbraw/zinc/49/27/16/441492716.db2.gz XFMLDQHXEQPYRT-RKDXNWHRSA-N 1 2 329.784 1.999 50 30 EDEALO N#Cc1ccc(Nc2ccc(N3CCNC(=O)C3)[nH+]c2)c([N+](=O)[O-])c1 ZINC000029621596 441466115 /nfs/dbraw/zinc/46/61/15/441466115.db2.gz NERIYRJLYPRYNR-UHFFFAOYSA-N 1 2 338.327 1.541 50 30 EDEALO N#Cc1ccc(CN2CC[N@@H+]([C@H]3Cc4ccccc4[C@@H]3O)CC2=O)cc1 ZINC000097034122 442158205 /nfs/dbraw/zinc/15/82/05/442158205.db2.gz XAFBOPGUDSJCNN-FPOVZHCZSA-N 1 2 347.418 1.861 50 30 EDEALO N#Cc1ccc(CN2CC[N@H+]([C@H]3Cc4ccccc4[C@@H]3O)CC2=O)cc1 ZINC000097034122 442158206 /nfs/dbraw/zinc/15/82/06/442158206.db2.gz XAFBOPGUDSJCNN-FPOVZHCZSA-N 1 2 347.418 1.861 50 30 EDEALO N#Cc1ccc(O[C@@H]2CCOC[C@H]2NC(=O)Cn2cc[nH+]c2)cc1 ZINC000222551463 443079980 /nfs/dbraw/zinc/07/99/80/443079980.db2.gz NSTSFYFPJFYADZ-HZPDHXFCSA-N 1 2 326.356 1.107 50 30 EDEALO N#Cc1ccc(CN2CC[C@@H](Nc3nc[nH+]c(N)c3Cl)C2=O)cc1 ZINC000225492338 443108106 /nfs/dbraw/zinc/10/81/06/443108106.db2.gz BDIVNFIPPDUBFL-GFCCVEGCSA-N 1 2 342.790 1.797 50 30 EDEALO N#Cc1ccc(CN2CC[C@@H](Nc3[nH+]cnc(N)c3Cl)C2=O)cc1 ZINC000225492338 443108109 /nfs/dbraw/zinc/10/81/09/443108109.db2.gz BDIVNFIPPDUBFL-GFCCVEGCSA-N 1 2 342.790 1.797 50 30 EDEALO Cc1cc(C[NH+]2CCN(CC(=O)N[C@](C)(C#N)C(C)C)CC2)on1 ZINC000022253401 524693395 /nfs/dbraw/zinc/69/33/95/524693395.db2.gz MBPWNEQVSVUYJM-QGZVFWFLSA-N 1 2 333.436 1.155 50 30 EDEALO C=CCNC(=O)C[C@@H]1C(=O)NCC[N@H+]1Cc1ccc(OCC)cc1 ZINC000012454448 211387556 /nfs/dbraw/zinc/38/75/56/211387556.db2.gz ORQUMSSTCPUKSN-MRXNPFEDSA-N 1 2 331.416 1.078 50 30 EDEALO C=CCNC(=O)C[C@@H]1C(=O)NCC[N@@H+]1Cc1ccc(OCC)cc1 ZINC000012454448 211387561 /nfs/dbraw/zinc/38/75/61/211387561.db2.gz ORQUMSSTCPUKSN-MRXNPFEDSA-N 1 2 331.416 1.078 50 30 EDEALO N#Cc1ccc(N2CC[C@@H]([NH+]3CCN(c4cnccn4)CC3)C2=O)cc1 ZINC000043783558 440796898 /nfs/dbraw/zinc/79/68/98/440796898.db2.gz VXFAYDYLFJYAKR-QGZVFWFLSA-N 1 2 348.410 1.276 50 30 EDEALO N#Cc1cccnc1NCCNC(=O)c1ccnc(-n2cc[nH+]c2)c1 ZINC000058275803 441169486 /nfs/dbraw/zinc/16/94/86/441169486.db2.gz SBWWKDJWXXFRAU-UHFFFAOYSA-N 1 2 333.355 1.376 50 30 EDEALO CC(C)[C@@H](C#N)N1CCN(C(=O)C[N@H+](C)Cc2cccnc2)CC1 ZINC000089264707 441531810 /nfs/dbraw/zinc/53/18/10/441531810.db2.gz CZORKPNLGHHECB-QGZVFWFLSA-N 1 2 329.448 1.206 50 30 EDEALO CC(C)[C@@H](C#N)N1CCN(C(=O)C[N@@H+](C)Cc2cccnc2)CC1 ZINC000089264707 441531817 /nfs/dbraw/zinc/53/18/17/441531817.db2.gz CZORKPNLGHHECB-QGZVFWFLSA-N 1 2 329.448 1.206 50 30 EDEALO CC(=O)N1CC[NH+]([C@H]2CN(Cc3cc(C#N)ccc3F)C[C@@H]2C)CC1 ZINC000076055304 441588894 /nfs/dbraw/zinc/58/88/94/441588894.db2.gz AAOBDRVPHBQHBX-LIRRHRJNSA-N 1 2 344.434 1.682 50 30 EDEALO CN(CC[NH+]1CCOCC1)c1cc(C#N)c2cc([N+](=O)[O-])ccc2n1 ZINC000096429383 442127886 /nfs/dbraw/zinc/12/78/86/442127886.db2.gz GVAJETMXHPRDBV-UHFFFAOYSA-N 1 2 341.371 1.783 50 30 EDEALO COc1ccc(C#N)cc1C[NH+]1CCN(Cc2nnc(C)[nH]2)CC1 ZINC000097034146 442158137 /nfs/dbraw/zinc/15/81/37/442158137.db2.gz BGXFMXZWORNISM-UHFFFAOYSA-N 1 2 326.404 1.311 50 30 EDEALO CN(C)c1noc(C2CC[NH+](CC(=O)N[C@](C)(C#N)C3CC3)CC2)n1 ZINC000170601539 442234422 /nfs/dbraw/zinc/23/44/22/442234422.db2.gz HZJVCFXJQWWGPU-QGZVFWFLSA-N 1 2 346.435 1.123 50 30 EDEALO C=CCN1CC(=O)N([C@@H](c2[nH+]ccn2C)c2ccccc2OC)C1=O ZINC000170613719 442236449 /nfs/dbraw/zinc/23/64/49/442236449.db2.gz ZWFYPDUKOKYXMP-MRXNPFEDSA-N 1 2 340.383 1.968 50 30 EDEALO C[N@H+](Cc1ccc(C#CC(C)(C)O)s1)[C@@H]1CCS(=O)(=O)C1 ZINC000670473462 486567128 /nfs/dbraw/zinc/56/71/28/486567128.db2.gz SHWUSFBVAQYTPO-GFCCVEGCSA-N 1 2 327.471 1.489 50 30 EDEALO C[N@@H+](Cc1ccc(C#CC(C)(C)O)s1)[C@@H]1CCS(=O)(=O)C1 ZINC000670473462 486567133 /nfs/dbraw/zinc/56/71/33/486567133.db2.gz SHWUSFBVAQYTPO-GFCCVEGCSA-N 1 2 327.471 1.489 50 30 EDEALO C[C@@H]([NH2+]Cc1nnc2n1CCCC2)C(=O)NC1(C#N)CCCCC1 ZINC000072299710 202362800 /nfs/dbraw/zinc/36/28/00/202362800.db2.gz YQWLRYFQHRQPDF-CYBMUJFWSA-N 1 2 330.436 1.435 50 30 EDEALO C#CCOC(=O)C[C@H](C(=O)Nc1ccccc1[N+](=O)[O-])[NH+]1CCCC1 ZINC000004783839 440926234 /nfs/dbraw/zinc/92/62/34/440926234.db2.gz SORIJMJCVBSPPG-OAHLLOKOSA-N 1 2 345.355 1.564 50 30 EDEALO CCOCCC[NH+]=C(Nc1cccc(C(=O)[O-])c1)N1CC[NH+](C)CC1 ZINC000046021927 441069803 /nfs/dbraw/zinc/06/98/03/441069803.db2.gz NEBVVMJZAOCWDC-UHFFFAOYSA-N 1 2 348.447 1.636 50 30 EDEALO N#Cc1ccc(C[NH+]2CCN(C(=O)c3ccc4n[nH]nc4c3)CC2)cc1 ZINC000012539968 441135609 /nfs/dbraw/zinc/13/56/09/441135609.db2.gz DJRRYBARLWDCAI-UHFFFAOYSA-N 1 2 346.394 1.788 50 30 EDEALO N#Cc1ccc(S(=O)(=O)Nc2ccc(-n3cc[nH+]c3)nc2)cc1 ZINC000072275931 441216542 /nfs/dbraw/zinc/21/65/42/441216542.db2.gz JNKFNDNZVOOQED-UHFFFAOYSA-N 1 2 325.353 1.940 50 30 EDEALO C#CCN1CCC[C@H]1C(=O)Nc1ccn(CCCn2cc[nH+]c2)n1 ZINC000072287526 441221214 /nfs/dbraw/zinc/22/12/14/441221214.db2.gz QCRZUDZCPSHOHL-HNNXBMFYSA-N 1 2 326.404 1.206 50 30 EDEALO Cc1ccc(C#N)c(N2CCC(Cn3cc(C[NH+](C)C)nn3)CC2)n1 ZINC000019145807 441255276 /nfs/dbraw/zinc/25/52/76/441255276.db2.gz KMYAXDQFIILRPE-UHFFFAOYSA-N 1 2 339.447 1.831 50 30 EDEALO COC(=O)c1oc(C[NH+]2CCN(c3cc(C#N)ccn3)CC2)cc1C ZINC000025941288 441361348 /nfs/dbraw/zinc/36/13/48/441361348.db2.gz QRJACMMKIMAJLV-UHFFFAOYSA-N 1 2 340.383 1.964 50 30 EDEALO C#CCNC(=O)[C@H](C)[NH+]1CCN(c2nc3ccccc3s2)CC1 ZINC000075119687 441496934 /nfs/dbraw/zinc/49/69/34/441496934.db2.gz HWJJFMMUSRPJKO-ZDUSSCGKSA-N 1 2 328.441 1.556 50 30 EDEALO C=CCc1cc(C(=O)N2CC[NH+](CCO)CC2)cc(OC)c1OC ZINC000075572227 441533674 /nfs/dbraw/zinc/53/36/74/441533674.db2.gz CBLSUENRTFSBJV-UHFFFAOYSA-N 1 2 334.416 1.182 50 30 EDEALO CN(Cc1noc(C2CC2)n1)[C@H]1CC[N@H+](C[C@H](C#N)CCC#N)C1 ZINC000095402648 441922818 /nfs/dbraw/zinc/92/28/18/441922818.db2.gz UXXLMBBNKJFZBU-ZFWWWQNUSA-N 1 2 328.420 1.897 50 30 EDEALO CN(Cc1noc(C2CC2)n1)[C@H]1CC[N@@H+](C[C@H](C#N)CCC#N)C1 ZINC000095402648 441922823 /nfs/dbraw/zinc/92/28/23/441922823.db2.gz UXXLMBBNKJFZBU-ZFWWWQNUSA-N 1 2 328.420 1.897 50 30 EDEALO C[C@@H](C(=O)NC1CC1)[NH+]1CCN(Cc2cccc(C#N)c2F)CC1 ZINC000095454765 441930451 /nfs/dbraw/zinc/93/04/51/441930451.db2.gz BEXJCCGLGVGBAZ-ZDUSSCGKSA-N 1 2 330.407 1.482 50 30 EDEALO C#CCC[NH+]1CCN(C(=O)c2sc(-c3cnn(C)c3)nc2C)CC1 ZINC000079361707 442041680 /nfs/dbraw/zinc/04/16/80/442041680.db2.gz QONPNMALTXOUIR-UHFFFAOYSA-N 1 2 343.456 1.633 50 30 EDEALO COc1ccc(C#N)cc1NC(=O)NCC(C)(C)[NH+]1CCOCC1 ZINC000050108254 214044859 /nfs/dbraw/zinc/04/48/59/214044859.db2.gz PPNYMQDNMCYTMT-UHFFFAOYSA-N 1 2 332.404 1.799 50 30 EDEALO CN(CC(=O)N1CC[NH+](Cc2ccco2)CC1)c1ccc(C#N)cn1 ZINC000049974567 214039002 /nfs/dbraw/zinc/03/90/02/214039002.db2.gz PXHYVCAWMVPKCI-UHFFFAOYSA-N 1 2 339.399 1.327 50 30 EDEALO Cc1c(C[NH+]2CCN(CC(=O)N3CCCCC3)CC2)cc(C#N)n1C ZINC000072433223 216227935 /nfs/dbraw/zinc/22/79/35/216227935.db2.gz LPZQKURCQBRNBE-UHFFFAOYSA-N 1 2 343.475 1.335 50 30 EDEALO Cc1c(CN2CC[NH+](CC(=O)N3CCCCC3)CC2)cc(C#N)n1C ZINC000072433223 216227939 /nfs/dbraw/zinc/22/79/39/216227939.db2.gz LPZQKURCQBRNBE-UHFFFAOYSA-N 1 2 343.475 1.335 50 30 EDEALO C#CC[C@H](CC)NC(=O)N1CC[NH+]([C@@H](C)C(=O)N2CCCC2)CC1 ZINC000087124001 217714320 /nfs/dbraw/zinc/71/43/20/217714320.db2.gz ZLHSVSDXZCVYSZ-HOTGVXAUSA-N 1 2 334.464 1.126 50 30 EDEALO Cc1ccn2cc(CNC(=O)CNC(=O)c3ccc(C#N)cc3)[nH+]c2c1 ZINC000069462931 258063392 /nfs/dbraw/zinc/06/33/92/258063392.db2.gz RAFFRJABUVVQAG-UHFFFAOYSA-N 1 2 347.378 1.561 50 30 EDEALO CCC(=O)NCc1cc2n(n1)CC[N@@H+](Cc1cc(C#N)n(CC)c1)C2 ZINC000426361919 447425171 /nfs/dbraw/zinc/42/51/71/447425171.db2.gz JNRFQXZBNIDDOA-UHFFFAOYSA-N 1 2 340.431 1.618 50 30 EDEALO CCC(=O)NCc1cc2n(n1)CC[N@H+](Cc1cc(C#N)n(CC)c1)C2 ZINC000426361919 447425174 /nfs/dbraw/zinc/42/51/74/447425174.db2.gz JNRFQXZBNIDDOA-UHFFFAOYSA-N 1 2 340.431 1.618 50 30 EDEALO Cc1oc(-n2cccc2)c(C#N)c1C(=O)N[C@@H](C)C[NH+]1CCOCC1 ZINC000044940301 440915685 /nfs/dbraw/zinc/91/56/85/440915685.db2.gz JHPREDCSYUUURN-ZDUSSCGKSA-N 1 2 342.399 1.701 50 30 EDEALO COc1ccc(Cn2c[nH+]cc2/C=N/NC(N)=S)cc1[N+](=O)[O-] ZINC000013739423 441166387 /nfs/dbraw/zinc/16/63/87/441166387.db2.gz QIFBSIFRIRGWLB-OMCISZLKSA-N 1 2 334.361 1.015 50 30 EDEALO COCCNC(=S)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000019859244 441260872 /nfs/dbraw/zinc/26/08/72/441260872.db2.gz HYDLPTQRNVQCHT-UHFFFAOYSA-N 1 2 337.445 1.465 50 30 EDEALO C#CC[N@@H+](CC(=O)NC1CCN(C(C)=O)CC1)Cc1ccc(C)cc1 ZINC000064401017 441377728 /nfs/dbraw/zinc/37/77/28/441377728.db2.gz IKRMEFYDDJGFSZ-UHFFFAOYSA-N 1 2 341.455 1.557 50 30 EDEALO C#CC[N@H+](CC(=O)NC1CCN(C(C)=O)CC1)Cc1ccc(C)cc1 ZINC000064401017 441377731 /nfs/dbraw/zinc/37/77/31/441377731.db2.gz IKRMEFYDDJGFSZ-UHFFFAOYSA-N 1 2 341.455 1.557 50 30 EDEALO COCCC[NH+]=C(Nc1cccc(C(=O)[O-])c1)N1CC[NH+](C)CC1 ZINC000065308254 441416209 /nfs/dbraw/zinc/41/62/09/441416209.db2.gz XFZQKRIJZMQONZ-UHFFFAOYSA-N 1 2 334.420 1.246 50 30 EDEALO CNC(=O)c1ccc(CN(C)c2[nH+]cnc3c2cnn3CCC#N)cc1 ZINC000065520048 441450399 /nfs/dbraw/zinc/45/03/99/441450399.db2.gz VPJFMAHMRRUPNJ-UHFFFAOYSA-N 1 2 349.398 1.736 50 30 EDEALO C=CCOC[C@@H](O)C[N@@H+]1CCO[C@@H](COc2cc(C)ccc2F)C1 ZINC000034671054 441601261 /nfs/dbraw/zinc/60/12/61/441601261.db2.gz QGDRHTDMBDGYJT-JKSUJKDBSA-N 1 2 339.407 1.777 50 30 EDEALO C=CCOC[C@@H](O)C[N@H+]1CCO[C@@H](COc2cc(C)ccc2F)C1 ZINC000034671054 441601264 /nfs/dbraw/zinc/60/12/64/441601264.db2.gz QGDRHTDMBDGYJT-JKSUJKDBSA-N 1 2 339.407 1.777 50 30 EDEALO CC(C)[C@@H](C#N)N1CCN(C(=O)C[N@H+](C)[C@@H](C)c2ccccn2)CC1 ZINC000096490471 442142204 /nfs/dbraw/zinc/14/22/04/442142204.db2.gz IFVMZVYCVLPPIO-FUHWJXTLSA-N 1 2 343.475 1.767 50 30 EDEALO CC(C)[C@@H](C#N)N1CCN(C(=O)C[N@@H+](C)[C@@H](C)c2ccccn2)CC1 ZINC000096490471 442142207 /nfs/dbraw/zinc/14/22/07/442142207.db2.gz IFVMZVYCVLPPIO-FUHWJXTLSA-N 1 2 343.475 1.767 50 30 EDEALO COC(=O)C[N@@H+]1CCC[C@@H](CNc2ccc(C#N)cc2[N+](=O)[O-])C1 ZINC000253419140 443063150 /nfs/dbraw/zinc/06/31/50/443063150.db2.gz JKNXKONUFNWYMK-ZDUSSCGKSA-N 1 2 332.360 1.763 50 30 EDEALO COC(=O)C[N@H+]1CCC[C@@H](CNc2ccc(C#N)cc2[N+](=O)[O-])C1 ZINC000253419140 443063155 /nfs/dbraw/zinc/06/31/55/443063155.db2.gz JKNXKONUFNWYMK-ZDUSSCGKSA-N 1 2 332.360 1.763 50 30 EDEALO COc1cc(OC)c(C(=O)ONC(=[NH2+])c2ccncc2)cc1OC ZINC000004270865 522789507 /nfs/dbraw/zinc/78/95/07/522789507.db2.gz KSSZDYAYBICLHP-UHFFFAOYSA-N 1 2 331.328 1.585 50 30 EDEALO N#Cc1ccc(S(=O)(=O)N2CC[NH+](C[C@H]3CCCO3)CC2)cc1 ZINC000036329731 213083779 /nfs/dbraw/zinc/08/37/79/213083779.db2.gz FOZAGFRMRAOFCE-OAHLLOKOSA-N 1 2 335.429 1.044 50 30 EDEALO Cc1cc(C[NH+]2CCN(CC(=O)Nc3sccc3C#N)CC2)on1 ZINC000022251803 212285761 /nfs/dbraw/zinc/28/57/61/212285761.db2.gz PCYJQCQRXHZMFU-UHFFFAOYSA-N 1 2 345.428 1.673 50 30 EDEALO N#CCCn1cc(C[N@@H+]2CCO[C@H](C(N)=O)C2)c(-c2ccccc2)n1 ZINC000092734932 258066541 /nfs/dbraw/zinc/06/65/41/258066541.db2.gz MFKSCOLOARIZOK-INIZCTEOSA-N 1 2 339.399 1.150 50 30 EDEALO N#CCCn1cc(C[N@H+]2CCO[C@H](C(N)=O)C2)c(-c2ccccc2)n1 ZINC000092734932 258066543 /nfs/dbraw/zinc/06/65/43/258066543.db2.gz MFKSCOLOARIZOK-INIZCTEOSA-N 1 2 339.399 1.150 50 30 EDEALO C[N@@H+]1CCc2c(C#N)c(N3CCCCC3)nc(N3CCOCC3)c2C1 ZINC000013116302 277186926 /nfs/dbraw/zinc/18/69/26/277186926.db2.gz VRSFVJAPIASHFH-UHFFFAOYSA-N 1 2 341.459 1.768 50 30 EDEALO C[N@H+]1CCc2c(C#N)c(N3CCCCC3)nc(N3CCOCC3)c2C1 ZINC000013116302 277186928 /nfs/dbraw/zinc/18/69/28/277186928.db2.gz VRSFVJAPIASHFH-UHFFFAOYSA-N 1 2 341.459 1.768 50 30 EDEALO COCCN1CC[N@H+](CCC(=O)Nc2sccc2C#N)C[C@@H]1C ZINC000071864739 441174024 /nfs/dbraw/zinc/17/40/24/441174024.db2.gz ABJOQTUTKFTPAM-ZDUSSCGKSA-N 1 2 336.461 1.601 50 30 EDEALO COCCN1CC[N@@H+](CCC(=O)Nc2sccc2C#N)C[C@@H]1C ZINC000071864739 441174027 /nfs/dbraw/zinc/17/40/27/441174027.db2.gz ABJOQTUTKFTPAM-ZDUSSCGKSA-N 1 2 336.461 1.601 50 30 EDEALO Cn1ncc2c1ncnc2N1CC[NH+](Cc2ccccc2C#N)CC1 ZINC000023630982 441297326 /nfs/dbraw/zinc/29/73/26/441297326.db2.gz FTRXQIUNQPGIIN-UHFFFAOYSA-N 1 2 333.399 1.557 50 30 EDEALO C=CC[N@H+](CC(=O)N(C1CCCC1)[C@@H]1CCS(=O)(=O)C1)C1CC1 ZINC000095459165 441930964 /nfs/dbraw/zinc/93/09/64/441930964.db2.gz JXHGSFHXGLIKKO-MRXNPFEDSA-N 1 2 340.489 1.595 50 30 EDEALO C=CC[N@@H+](CC(=O)N(C1CCCC1)[C@@H]1CCS(=O)(=O)C1)C1CC1 ZINC000095459165 441930966 /nfs/dbraw/zinc/93/09/66/441930966.db2.gz JXHGSFHXGLIKKO-MRXNPFEDSA-N 1 2 340.489 1.595 50 30 EDEALO C=CCNC(=O)NC(=O)C[N@@H+](CC)[C@H]1CCN(c2ccccc2)C1=O ZINC000069666618 442007275 /nfs/dbraw/zinc/00/72/75/442007275.db2.gz JCYANKHOJWANSY-HNNXBMFYSA-N 1 2 344.415 1.126 50 30 EDEALO C=CCNC(=O)NC(=O)C[N@H+](CC)[C@H]1CCN(c2ccccc2)C1=O ZINC000069666618 442007281 /nfs/dbraw/zinc/00/72/81/442007281.db2.gz JCYANKHOJWANSY-HNNXBMFYSA-N 1 2 344.415 1.126 50 30 EDEALO C=CCN(C(=O)Cc1cn2cccc(C)c2[nH+]1)[C@@H]1CCS(=O)(=O)C1 ZINC000069846545 442056132 /nfs/dbraw/zinc/05/61/32/442056132.db2.gz HKMDVSLLPRVKGQ-OAHLLOKOSA-N 1 2 347.440 1.387 50 30 EDEALO C#CC[NH+]1CCN(C(=O)CCN2C(=O)CCc3cc(F)ccc32)CC1 ZINC000096423723 442124124 /nfs/dbraw/zinc/12/41/24/442124124.db2.gz PXCLMXMTRXDOAN-UHFFFAOYSA-N 1 2 343.402 1.272 50 30 EDEALO CNC(=O)c1ccc(CNc2[nH+]cnc3c2cnn3CCC#N)cc1 ZINC000097200077 442183729 /nfs/dbraw/zinc/18/37/29/442183729.db2.gz DMQAUGNQWVXKLU-UHFFFAOYSA-N 1 2 335.371 1.712 50 30 EDEALO N#CCCn1ncc2c1nc[nH+]c2N1CCN(c2nccs2)CC1 ZINC000097200244 442183844 /nfs/dbraw/zinc/18/38/44/442183844.db2.gz XHAAFPIYAOXTMD-UHFFFAOYSA-N 1 2 340.416 1.523 50 30 EDEALO Cc1cn2c([nH+]1)CC[C@H](NS(=O)(=O)c1cnc(C)c(C#N)c1)C2 ZINC000253432419 443069844 /nfs/dbraw/zinc/06/98/44/443069844.db2.gz KGYLMCSGPBHHTA-ZDUSSCGKSA-N 1 2 331.401 1.060 50 30 EDEALO CN(C)C(=O)c1cc(NC(=O)N2CCC(c3[nH]cc[nH+]3)CC2)ccn1 ZINC000329928988 444772937 /nfs/dbraw/zinc/77/29/37/444772937.db2.gz NAVGATVKSYIKDT-UHFFFAOYSA-N 1 2 342.403 1.932 50 30 EDEALO C=CC[N@@H+](Cc1nc(=O)c2c3c(sc2[nH]1)CCC3)C[C@H](O)COC ZINC000036160075 213074427 /nfs/dbraw/zinc/07/44/27/213074427.db2.gz FKKQOASNWZTQRO-NSHDSACASA-N 1 2 349.456 1.469 50 30 EDEALO C=CC[N@H+](Cc1nc(=O)c2c3c(sc2[nH]1)CCC3)C[C@H](O)COC ZINC000036160075 213074423 /nfs/dbraw/zinc/07/44/23/213074423.db2.gz FKKQOASNWZTQRO-NSHDSACASA-N 1 2 349.456 1.469 50 30 EDEALO C=CCN1C(=O)[C@H](C)[NH2+]C12CCN(C(=O)c1ccc(C)cc1)CC2 ZINC000036026307 213055978 /nfs/dbraw/zinc/05/59/78/213055978.db2.gz WCNDCOVRJAJPLO-HNNXBMFYSA-N 1 2 327.428 1.934 50 30 EDEALO C[C@@H](C(=O)NC[C@H]1CCCO1)[NH+]1CCC(C#N)(c2ccccn2)CC1 ZINC000373858341 250246802 /nfs/dbraw/zinc/24/68/02/250246802.db2.gz GJCMEVTUDIBFAQ-JKSUJKDBSA-N 1 2 342.443 1.622 50 30 EDEALO Cn1cc([C@H]2C[C@@H]2C(=O)N2CC[NH+](Cc3ccc(C#N)cc3)CC2)cn1 ZINC000071830418 441163439 /nfs/dbraw/zinc/16/34/39/441163439.db2.gz MJTJVJJZGVNWCQ-MOPGFXCFSA-N 1 2 349.438 1.740 50 30 EDEALO CCNC(=O)NC(=O)[C@@H](C)[NH+]1CCN(c2ccc(C#N)cc2F)CC1 ZINC000058330332 441180839 /nfs/dbraw/zinc/18/08/39/441180839.db2.gz JOUIUVLKZRKWAC-GFCCVEGCSA-N 1 2 347.394 1.054 50 30 EDEALO CCOC(=O)[C@@H]1CCC[N@H+](CC(=O)Nc2oc(C)c(C)c2C#N)C1 ZINC000025948657 441362213 /nfs/dbraw/zinc/36/22/13/441362213.db2.gz JQAZBSOHKSQGED-CYBMUJFWSA-N 1 2 333.388 1.982 50 30 EDEALO CCOC(=O)[C@@H]1CCC[N@@H+](CC(=O)Nc2oc(C)c(C)c2C#N)C1 ZINC000025948657 441362215 /nfs/dbraw/zinc/36/22/15/441362215.db2.gz JQAZBSOHKSQGED-CYBMUJFWSA-N 1 2 333.388 1.982 50 30 EDEALO N#Cc1cc([N+](=O)[O-])ccc1Nc1ccc(N2CCNC(=O)C2)[nH+]c1 ZINC000029621493 441466416 /nfs/dbraw/zinc/46/64/16/441466416.db2.gz BIDJUVFFTKALRJ-UHFFFAOYSA-N 1 2 338.327 1.541 50 30 EDEALO C#CCOc1ccc(F)cc1NC(=O)N[C@@H](C)C[NH+]1CCN(C)CC1 ZINC000076070650 441592615 /nfs/dbraw/zinc/59/26/15/441592615.db2.gz NXOYEVLUCGNYCP-AWEZNQCLSA-N 1 2 348.422 1.595 50 30 EDEALO C=CCN(CC=C)C(=O)CN1CCc2[nH+]c[nH]c2[C@H]1c1cccnc1 ZINC000067789062 441679515 /nfs/dbraw/zinc/67/95/15/441679515.db2.gz HHBXVGQKIRXWIE-LJQANCHMSA-N 1 2 337.427 1.953 50 30 EDEALO N#CCCN(CC[NH+]1CCOCC1)CC(=O)Nc1cccc(C#N)c1 ZINC000096971308 442152721 /nfs/dbraw/zinc/15/27/21/442152721.db2.gz LWXAGZLBBXIBCV-UHFFFAOYSA-N 1 2 341.415 1.045 50 30 EDEALO CN(C)c1noc(C2CC[NH+](CC(=O)N[C@@](C)(C#N)C3CC3)CC2)n1 ZINC000170601540 442234731 /nfs/dbraw/zinc/23/47/31/442234731.db2.gz HZJVCFXJQWWGPU-KRWDZBQOSA-N 1 2 346.435 1.123 50 30 EDEALO COC(=O)[C@@H]1C[C@H]2CCCC[C@H]2[N@@H+]1CC(=O)NC1(C#N)CCCC1 ZINC000252463356 443024366 /nfs/dbraw/zinc/02/43/66/443024366.db2.gz AWZVCUNCUJIMPZ-KFWWJZLASA-N 1 2 333.432 1.745 50 30 EDEALO COC(=O)[C@@H]1C[C@H]2CCCC[C@H]2[N@H+]1CC(=O)NC1(C#N)CCCC1 ZINC000252463356 443024371 /nfs/dbraw/zinc/02/43/71/443024371.db2.gz AWZVCUNCUJIMPZ-KFWWJZLASA-N 1 2 333.432 1.745 50 30 EDEALO N#Cc1ccc(O[C@@H]2COCC[C@H]2NC(=O)Cc2c[nH]c[nH+]2)cc1 ZINC000222917297 443083464 /nfs/dbraw/zinc/08/34/64/443083464.db2.gz CIOHZGOJXIPJJI-HZPDHXFCSA-N 1 2 326.356 1.177 50 30 EDEALO N#Cc1ccc(O[C@@H]2COCC[C@H]2NC(=O)Cc2c[nH+]c[nH]2)cc1 ZINC000222917297 443083466 /nfs/dbraw/zinc/08/34/66/443083466.db2.gz CIOHZGOJXIPJJI-HZPDHXFCSA-N 1 2 326.356 1.177 50 30 EDEALO CS(=O)(=O)NC[C@@H]1CCCC[N@@H+]1Cc1cn2ccccc2c1C#N ZINC000040511269 213328136 /nfs/dbraw/zinc/32/81/36/213328136.db2.gz GQAVAQOSKAWKGS-HNNXBMFYSA-N 1 2 346.456 1.715 50 30 EDEALO CS(=O)(=O)NC[C@@H]1CCCC[N@H+]1Cc1cn2ccccc2c1C#N ZINC000040511269 213328138 /nfs/dbraw/zinc/32/81/38/213328138.db2.gz GQAVAQOSKAWKGS-HNNXBMFYSA-N 1 2 346.456 1.715 50 30 EDEALO CN(C[C@H](c1cccs1)[NH+]1CCOCC1)c1nccnc1C#N ZINC000072276388 216103864 /nfs/dbraw/zinc/10/38/64/216103864.db2.gz IBCWWHHSYSYNFB-CQSZACIVSA-N 1 2 329.429 1.919 50 30 EDEALO CC(C)(C)NC(=O)C[N@@H+]1CCCN(C(=O)c2ccc(C#N)cc2)CC1 ZINC000007951596 441075961 /nfs/dbraw/zinc/07/59/61/441075961.db2.gz OUYMNAZBSDGUHE-UHFFFAOYSA-N 1 2 342.443 1.621 50 30 EDEALO CC(C)(C)NC(=O)C[N@H+]1CCCN(C(=O)c2ccc(C#N)cc2)CC1 ZINC000007951596 441075966 /nfs/dbraw/zinc/07/59/66/441075966.db2.gz OUYMNAZBSDGUHE-UHFFFAOYSA-N 1 2 342.443 1.621 50 30 EDEALO C#CC[NH+]1CCC(C(=O)NCc2nc(-c3ccc(F)cc3)n[nH]2)CC1 ZINC000071858712 441171263 /nfs/dbraw/zinc/17/12/63/441171263.db2.gz ZSWWQODKMMFUJY-UHFFFAOYSA-N 1 2 341.390 1.572 50 30 EDEALO C#CC[NH+]1CCC(C(=O)NCc2n[nH]c(-c3ccc(F)cc3)n2)CC1 ZINC000071858712 441171270 /nfs/dbraw/zinc/17/12/70/441171270.db2.gz ZSWWQODKMMFUJY-UHFFFAOYSA-N 1 2 341.390 1.572 50 30 EDEALO N#Cc1nc(-c2ccc(Cl)cc2)oc1N1CC[NH+](CCO)CC1 ZINC000016741651 441232498 /nfs/dbraw/zinc/23/24/98/441232498.db2.gz ISXAWKADDLCMMU-UHFFFAOYSA-N 1 2 332.791 1.981 50 30 EDEALO Cc1nsc(N2CCC[N@H+](CC(=O)N[C@](C)(C#N)C3CC3)CC2)n1 ZINC000107507278 441418021 /nfs/dbraw/zinc/41/80/21/441418021.db2.gz SUXQNZUKKFCJBW-MRXNPFEDSA-N 1 2 348.476 1.167 50 30 EDEALO Cc1nsc(N2CCC[N@@H+](CC(=O)N[C@](C)(C#N)C3CC3)CC2)n1 ZINC000107507278 441418026 /nfs/dbraw/zinc/41/80/26/441418026.db2.gz SUXQNZUKKFCJBW-MRXNPFEDSA-N 1 2 348.476 1.167 50 30 EDEALO C[N@@H+]1CCc2ncnc(N3CCN(c4cc(C#N)ccn4)CC3)c2C1 ZINC000065474243 441441406 /nfs/dbraw/zinc/44/14/06/441441406.db2.gz CEUPFJWBYPEXAZ-UHFFFAOYSA-N 1 2 335.415 1.058 50 30 EDEALO C[N@H+]1CCc2ncnc(N3CCN(c4cc(C#N)ccn4)CC3)c2C1 ZINC000065474243 441441412 /nfs/dbraw/zinc/44/14/12/441441412.db2.gz CEUPFJWBYPEXAZ-UHFFFAOYSA-N 1 2 335.415 1.058 50 30 EDEALO COc1c(C)c[nH+]c(Cn2c(=O)c(C#N)cn(C3CC3)c2=O)c1C ZINC000096411904 442118027 /nfs/dbraw/zinc/11/80/27/442118027.db2.gz CXSUUGMJTJUPOY-UHFFFAOYSA-N 1 2 326.356 1.285 50 30 EDEALO CC(C)[C@@](C)(C#N)NC(=O)C[N@H+](C)[C@H]1CCN(c2ccccc2)C1=O ZINC000245802158 443250082 /nfs/dbraw/zinc/25/00/82/443250082.db2.gz JVFWGFQRSALYTJ-QFBILLFUSA-N 1 2 342.443 1.778 50 30 EDEALO CC(C)[C@@](C)(C#N)NC(=O)C[N@@H+](C)[C@H]1CCN(c2ccccc2)C1=O ZINC000245802158 443250085 /nfs/dbraw/zinc/25/00/85/443250085.db2.gz JVFWGFQRSALYTJ-QFBILLFUSA-N 1 2 342.443 1.778 50 30 EDEALO CC(=O)N1CCCN([C@H]2C[N@@H+](Cc3ccccc3C#N)C[C@H]2C)CC1 ZINC000084714478 486279558 /nfs/dbraw/zinc/27/95/58/486279558.db2.gz JSTQYWBKDVOUEQ-UZLBHIALSA-N 1 2 340.471 1.933 50 30 EDEALO CC(=O)N1CCCN([C@H]2C[N@H+](Cc3ccccc3C#N)C[C@H]2C)CC1 ZINC000084714478 486279562 /nfs/dbraw/zinc/27/95/62/486279562.db2.gz JSTQYWBKDVOUEQ-UZLBHIALSA-N 1 2 340.471 1.933 50 30 EDEALO CC(C)NC(=O)ONC(=[NH2+])COc1ccc(C2=NCCS2)cc1 ZINC000004394468 519713571 /nfs/dbraw/zinc/71/35/71/519713571.db2.gz ZKNMHFNYGFZHJM-UHFFFAOYSA-N 1 2 336.417 1.966 50 30 EDEALO Cn1ncc2c1nc[nH+]c2N1CCCN(c2ccccc2C#N)CC1 ZINC000052189458 214121382 /nfs/dbraw/zinc/12/13/82/214121382.db2.gz RIHCARKVHKKKFS-UHFFFAOYSA-N 1 2 333.399 1.952 50 30 EDEALO CS(=O)(=O)NC[C@H]1CCCC[N@@H+]1Cc1cn2ccccc2c1C#N ZINC000040511270 213328194 /nfs/dbraw/zinc/32/81/94/213328194.db2.gz GQAVAQOSKAWKGS-OAHLLOKOSA-N 1 2 346.456 1.715 50 30 EDEALO CS(=O)(=O)NC[C@H]1CCCC[N@H+]1Cc1cn2ccccc2c1C#N ZINC000040511270 213328197 /nfs/dbraw/zinc/32/81/97/213328197.db2.gz GQAVAQOSKAWKGS-OAHLLOKOSA-N 1 2 346.456 1.715 50 30 EDEALO C=CC[NH+](CC=C)Cc1c(C(=O)N2CCOCC2)nc2ccccn21 ZINC000019782376 212066753 /nfs/dbraw/zinc/06/67/53/212066753.db2.gz WFXZQVORPJDZKD-UHFFFAOYSA-N 1 2 340.427 1.981 50 30 EDEALO C[C@@H](C[NH+]1CCOCC1)N1CCN([C@@H](C#N)c2ccccc2)CC1 ZINC000091514480 218015355 /nfs/dbraw/zinc/01/53/55/218015355.db2.gz MPNUKQJINVKMLY-HKUYNNGSSA-N 1 2 328.460 1.590 50 30 EDEALO CN(Cc1ccco1)C(=O)C[NH+]1CCN(c2cc(C#N)ccn2)CC1 ZINC000044949621 440921005 /nfs/dbraw/zinc/92/10/05/440921005.db2.gz WDWJSEKJTWSGFR-UHFFFAOYSA-N 1 2 339.399 1.327 50 30 EDEALO C=CCNC(=O)C[NH+]1CCN(c2ncnc3sc(C)c(C)c32)CC1 ZINC000057383434 441112467 /nfs/dbraw/zinc/11/24/67/441112467.db2.gz IEGDJQWSXHUDOE-UHFFFAOYSA-N 1 2 345.472 1.732 50 30 EDEALO Cc1[nH]c[nH+]c1-c1cc(-c2ccccc2OCC(N)=O)nc(N)c1C#N ZINC000071479718 441146433 /nfs/dbraw/zinc/14/64/33/441146433.db2.gz FIQRKAIBUILRNQ-UHFFFAOYSA-N 1 2 348.366 1.765 50 30 EDEALO C[C@@H](C(=O)NC1CC1)[NH+]1CCN(c2ccc(C#N)c([N+](=O)[O-])c2)CC1 ZINC000083966569 441379230 /nfs/dbraw/zinc/37/92/30/441379230.db2.gz XYUUOWFWUAVGQU-LBPRGKRZSA-N 1 2 343.387 1.256 50 30 EDEALO CC(C)C(=O)N1CCC(Nc2[nH+]cnc3c2cnn3CCC#N)CC1 ZINC000065519814 441450105 /nfs/dbraw/zinc/45/01/05/441450105.db2.gz JHEDHUHHRHSKPS-UHFFFAOYSA-N 1 2 341.419 1.799 50 30 EDEALO C[C@H](C(=O)N1CCCC1)[NH+]1CCN(c2oc(C3CC3)nc2C#N)CC1 ZINC000029243421 441453903 /nfs/dbraw/zinc/45/39/03/441453903.db2.gz WJDJQXPJGMQNIQ-CYBMUJFWSA-N 1 2 343.431 1.557 50 30 EDEALO Cc1nn(C)c(Cl)c1CN(CCC#N)CC[NH+]1CCOCC1 ZINC000089512434 441557451 /nfs/dbraw/zinc/55/74/51/441557451.db2.gz FTSCFTKQUWLECH-UHFFFAOYSA-N 1 2 325.844 1.430 50 30 EDEALO N#Cc1ccc(OC[C@@H](O)C[NH+]2CCN(C[C@H]3CCCO3)CC2)cc1 ZINC000032768648 441570797 /nfs/dbraw/zinc/57/07/97/441570797.db2.gz HSVDDROCRFSAOM-PKOBYXMFSA-N 1 2 345.443 1.095 50 30 EDEALO CC(C)(C)OC(=O)[C@@H]1C[N@H+](CCOc2ccc(C#N)cc2)CCO1 ZINC000076093777 441596451 /nfs/dbraw/zinc/59/64/51/441596451.db2.gz MFZCDYFGKXSTQZ-INIZCTEOSA-N 1 2 332.400 1.980 50 30 EDEALO CC(C)(C)OC(=O)[C@@H]1C[N@@H+](CCOc2ccc(C#N)cc2)CCO1 ZINC000076093777 441596457 /nfs/dbraw/zinc/59/64/57/441596457.db2.gz MFZCDYFGKXSTQZ-INIZCTEOSA-N 1 2 332.400 1.980 50 30 EDEALO C=CCOC[C@H](O)C[N@@H+]1CCO[C@H](COc2cccc(F)c2)C1 ZINC000034670956 441601172 /nfs/dbraw/zinc/60/11/72/441601172.db2.gz XCGQXYDLFANTFS-WBVHZDCISA-N 1 2 325.380 1.469 50 30 EDEALO C=CCOC[C@H](O)C[N@H+]1CCO[C@H](COc2cccc(F)c2)C1 ZINC000034670956 441601174 /nfs/dbraw/zinc/60/11/74/441601174.db2.gz XCGQXYDLFANTFS-WBVHZDCISA-N 1 2 325.380 1.469 50 30 EDEALO C=CC[N@H+](CCc1nc(-c2ccccc2)no1)[C@@H]1CCS(=O)(=O)C1 ZINC000077284343 441745787 /nfs/dbraw/zinc/74/57/87/441745787.db2.gz YTBMPSYEDMKSJY-OAHLLOKOSA-N 1 2 347.440 1.954 50 30 EDEALO C=CC[N@@H+](CCc1nc(-c2ccccc2)no1)[C@@H]1CCS(=O)(=O)C1 ZINC000077284343 441745791 /nfs/dbraw/zinc/74/57/91/441745791.db2.gz YTBMPSYEDMKSJY-OAHLLOKOSA-N 1 2 347.440 1.954 50 30 EDEALO N#Cc1ccc(N2CCCN(C(=O)NCCn3cc[nH+]c3)CC2)cc1 ZINC000043311056 441833566 /nfs/dbraw/zinc/83/35/66/441833566.db2.gz ANJSGJTYPQPEOA-UHFFFAOYSA-N 1 2 338.415 1.677 50 30 EDEALO C#CCC[NH+]1CCN(S(=O)(=O)c2cc(F)cc([N+](=O)[O-])c2)CC1 ZINC000096449218 442134976 /nfs/dbraw/zinc/13/49/76/442134976.db2.gz JMRFLYYPJGVNQB-UHFFFAOYSA-N 1 2 341.364 1.064 50 30 EDEALO N#Cc1ccc(N2CC[C@@H]([NH2+]Cc3nnc4n3CCCC4)C2=O)cc1 ZINC000072299694 216138339 /nfs/dbraw/zinc/13/83/39/216138339.db2.gz BLHZTQWRYCRHCK-OAHLLOKOSA-N 1 2 336.399 1.381 50 30 EDEALO Cc1cc(NN=Cc2cccc([N+](=O)[O-])c2)nc(N2CCOCC2)[nH+]1 ZINC000004837410 440927626 /nfs/dbraw/zinc/92/76/26/440927626.db2.gz JLTCGROZNMUZKC-GZTJUZNOSA-N 1 2 342.359 1.976 50 30 EDEALO C[C@H]1CN(C(=O)OC(C)(C)C)C[C@H](C)[NH+]1CC(=O)N(C)CCC#N ZINC000071897330 441189594 /nfs/dbraw/zinc/18/95/94/441189594.db2.gz KWGNOEVXSNFHAZ-KBPBESRZSA-N 1 2 338.452 1.688 50 30 EDEALO CC(=O)N1CC[NH+]([C@@H]2CN(Cc3ccccc3C#N)C[C@H]2C)CC1 ZINC000107141873 441401034 /nfs/dbraw/zinc/40/10/34/441401034.db2.gz BCOZRICNIQOZFF-DNVCBOLYSA-N 1 2 326.444 1.543 50 30 EDEALO Cn1cc[nH+]c1CN1CCN(Cc2cn3ccccc3c2C#N)CC1 ZINC000065609688 441468889 /nfs/dbraw/zinc/46/88/89/441468889.db2.gz COYLVLBPHPHFCS-UHFFFAOYSA-N 1 2 334.427 1.862 50 30 EDEALO C#CC[N@H+]1CCCC[C@@H]1C(=O)NCc1nc(-c2cccs2)n[nH]1 ZINC000066429205 441531082 /nfs/dbraw/zinc/53/10/82/441531082.db2.gz IJJDIIQVRVZIQP-GFCCVEGCSA-N 1 2 329.429 1.637 50 30 EDEALO C#CC[N@@H+]1CCCC[C@@H]1C(=O)NCc1nc(-c2cccs2)n[nH]1 ZINC000066429205 441531084 /nfs/dbraw/zinc/53/10/84/441531084.db2.gz IJJDIIQVRVZIQP-GFCCVEGCSA-N 1 2 329.429 1.637 50 30 EDEALO N#Cc1ccc(N2CC[NH+]([C@H]3CCN(c4ccccc4)C3=O)CC2)nc1 ZINC000078772566 441969961 /nfs/dbraw/zinc/96/99/61/441969961.db2.gz OMDHSCAXSAXCLG-SFHVURJKSA-N 1 2 347.422 1.881 50 30 EDEALO N#Cc1ccc([C@H](C(N)=O)[N@@H+]2CCCC[C@H]2CN2CCOCC2)cc1 ZINC000252477422 443025393 /nfs/dbraw/zinc/02/53/93/443025393.db2.gz NJYPDVIVEGWJJI-ZWKOTPCHSA-N 1 2 342.443 1.271 50 30 EDEALO N#Cc1ccc([C@H](C(N)=O)[N@H+]2CCCC[C@H]2CN2CCOCC2)cc1 ZINC000252477422 443025399 /nfs/dbraw/zinc/02/53/99/443025399.db2.gz NJYPDVIVEGWJJI-ZWKOTPCHSA-N 1 2 342.443 1.271 50 30 EDEALO N#Cc1ccc([C@H](C(N)=O)N2CCCC[C@H]2C[NH+]2CCOCC2)cc1 ZINC000252477422 443025402 /nfs/dbraw/zinc/02/54/02/443025402.db2.gz NJYPDVIVEGWJJI-ZWKOTPCHSA-N 1 2 342.443 1.271 50 30 EDEALO NC(=[NH2+])NN=Cc1cc(Br)c(O)c(Br)c1 ZINC000606347484 449452188 /nfs/dbraw/zinc/45/21/88/449452188.db2.gz DOEFVLSYAQGTOJ-UHFFFAOYSA-N 1 2 335.987 1.734 50 30 EDEALO CC(=O)N(Cc1noc(C)n1)[C@@H]1CC[N@H+](Cc2ccccc2C#N)C1 ZINC000084281264 486254261 /nfs/dbraw/zinc/25/42/61/486254261.db2.gz CPWHXQNFFMINIY-QGZVFWFLSA-N 1 2 339.399 1.873 50 30 EDEALO CC(=O)N(Cc1noc(C)n1)[C@@H]1CC[N@@H+](Cc2ccccc2C#N)C1 ZINC000084281264 486254264 /nfs/dbraw/zinc/25/42/64/486254264.db2.gz CPWHXQNFFMINIY-QGZVFWFLSA-N 1 2 339.399 1.873 50 30 EDEALO C=CCNC(=O)NC(=O)C[N@H+]1CCC[C@H]1c1cc(OC)ccc1OC ZINC000015518376 518907119 /nfs/dbraw/zinc/90/71/19/518907119.db2.gz RYNCUWUKIYIAOS-HNNXBMFYSA-N 1 2 347.415 1.853 50 30 EDEALO C=CCNC(=O)NC(=O)C[N@@H+]1CCC[C@H]1c1cc(OC)ccc1OC ZINC000015518376 518907128 /nfs/dbraw/zinc/90/71/28/518907128.db2.gz RYNCUWUKIYIAOS-HNNXBMFYSA-N 1 2 347.415 1.853 50 30 EDEALO