smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C=CCN1CC[C@@H](N(C)C(=O)Nc2cc[nH+]cc2C)C1=O ZINC000253429318 361940887 /nfs/dbraw/zinc/94/08/87/361940887.db2.gz SSCISSSZRSNDLH-CYBMUJFWSA-N 1 2 288.351 1.641 50 30 CDEALO C=CCNC(=O)C[NH+]1CCN(c2ccccc2OC)CC1 ZINC000012534058 136378829 /nfs/dbraw/zinc/37/88/29/136378829.db2.gz GHDNOABEBJHCDF-UHFFFAOYSA-N 1 2 289.379 1.119 50 30 CDEALO CNC(=O)O/N=C(\Cc1[nH+]ccn1C)c1ccccc1 ZINC000000971570 355925273 /nfs/dbraw/zinc/92/52/73/355925273.db2.gz WGGGGKSXHFGBSG-SFQUDFHCSA-N 1 2 272.308 1.723 50 30 CDEALO CN1C(=O)CS/C1=[NH+]\c1ccc(N2CCOCC2)cc1 ZINC000004711392 356040884 /nfs/dbraw/zinc/04/08/84/356040884.db2.gz JIAPSHDSWJUELR-PFONDFGASA-N 1 2 291.376 1.716 50 30 CDEALO CN1CCN(C)C1=[NH+]Sc1ccccc1[N+](=O)[O-] ZINC000000535562 357210520 /nfs/dbraw/zinc/21/05/20/357210520.db2.gz JPTHBMADAUEYHH-UHFFFAOYSA-N 1 2 266.326 1.835 50 30 CDEALO COC(=O)[C@H]1C[N@@H+]([C@H](C)c2ccc(C#N)cc2)C[C@@H](C)O1 ZINC000107519737 360304955 /nfs/dbraw/zinc/30/49/55/360304955.db2.gz FGOFVLDOQGBCPG-LALPHHSUSA-N 1 2 288.347 1.882 50 30 CDEALO COC(=O)[C@H]1C[N@H+]([C@H](C)c2ccc(C#N)cc2)C[C@@H](C)O1 ZINC000107519737 360304959 /nfs/dbraw/zinc/30/49/59/360304959.db2.gz FGOFVLDOQGBCPG-LALPHHSUSA-N 1 2 288.347 1.882 50 30 CDEALO C#CC[NH+]1CCN(Cc2cc(F)ccc2[N+](=O)[O-])CC1 ZINC000089946682 366975474 /nfs/dbraw/zinc/97/54/74/366975474.db2.gz FUQMUDZGRFZRDH-UHFFFAOYSA-N 1 2 277.299 1.485 50 30 CDEALO C=CCc1ccc(O[C@@H]2C[NH2+][C@H](C(=O)OC)C2)c(OC)c1 ZINC000042783149 372976403 /nfs/dbraw/zinc/97/64/03/372976403.db2.gz IQGZAKWGQTWGFO-STQMWFEESA-N 1 2 291.347 1.706 50 30 CDEALO COc1cccc(OCC#CC[NH+]2CCOCC2)c1 ZINC000016622950 377822619 /nfs/dbraw/zinc/82/26/19/377822619.db2.gz AQDSUTBEIFKOCF-UHFFFAOYSA-N 1 2 261.321 1.410 50 30 CDEALO Cc1cc(N2CCN(CC#N)CC2)nc(C(C)C)[nH+]1 ZINC000027544920 391938068 /nfs/dbraw/zinc/93/80/68/391938068.db2.gz BZTILWPGMPERDG-UHFFFAOYSA-N 1 2 259.357 1.554 50 30 CDEALO CC(C)(C)OC(=O)NC[C@@H]1CCC[C@@H]1[NH2+]CC#N ZINC000191911723 391977475 /nfs/dbraw/zinc/97/74/75/391977475.db2.gz RGGGJYFVOVPJBQ-QWRGUYRKSA-N 1 2 253.346 1.793 50 30 CDEALO CCN(Cc1[nH+]ccn1C)C(=O)c1cccc(C#N)c1 ZINC000220636663 528888741 /nfs/dbraw/zinc/88/87/41/528888741.db2.gz ZDADCFCYJVMIGO-UHFFFAOYSA-N 1 2 268.320 1.954 50 30 CDEALO C=C(Br)CSCC[NH+]1CCOCC1 ZINC000095977044 185052108 /nfs/dbraw/zinc/05/21/08/185052108.db2.gz JMCYUZJUNVUTON-UHFFFAOYSA-N 1 2 266.204 1.960 50 30 CDEALO C[C@H]1C[N@H+](Cc2ccccc2C#N)C[C@@]2(CCOC2)O1 ZINC000280199145 362862176 /nfs/dbraw/zinc/86/21/76/362862176.db2.gz HYIGFHBMTCJWKL-XJKSGUPXSA-N 1 2 272.348 1.938 50 30 CDEALO C[C@H]1C[N@@H+](Cc2ccccc2C#N)C[C@@]2(CCOC2)O1 ZINC000280199145 362862181 /nfs/dbraw/zinc/86/21/81/362862181.db2.gz HYIGFHBMTCJWKL-XJKSGUPXSA-N 1 2 272.348 1.938 50 30 CDEALO N#Cc1ccc(F)c(C[NH+]2CCN(c3ncccn3)CC2)c1 ZINC000024574519 357328706 /nfs/dbraw/zinc/32/87/06/357328706.db2.gz IBNBCUIVUCIFGB-UHFFFAOYSA-N 1 2 297.337 1.810 50 30 CDEALO C[C@@H]1c2ccsc2CC[N@H+]1CC(=O)NCCC#N ZINC000012784178 359927916 /nfs/dbraw/zinc/92/79/16/359927916.db2.gz MUZOFBZHWDKTKZ-SNVBAGLBSA-N 1 2 263.366 1.697 50 30 CDEALO C[C@@H]1c2ccsc2CC[N@@H+]1CC(=O)NCCC#N ZINC000012784178 359927921 /nfs/dbraw/zinc/92/79/21/359927921.db2.gz MUZOFBZHWDKTKZ-SNVBAGLBSA-N 1 2 263.366 1.697 50 30 CDEALO Cn1cc(C[NH+]2CCN([C@H](C#N)c3ccccc3)CC2)cn1 ZINC000089755757 366927748 /nfs/dbraw/zinc/92/77/48/366927748.db2.gz NMRSKRQPSPKYLD-QGZVFWFLSA-N 1 2 295.390 1.803 50 30 CDEALO N#Cc1ccc(C[NH+]2CCN(C(=O)C3CC3)CC2)cc1 ZINC000015304298 372000576 /nfs/dbraw/zinc/00/05/76/372000576.db2.gz WOKZCLNWRZWRMD-UHFFFAOYSA-N 1 2 269.348 1.612 50 30 CDEALO CN(C)c1nc(Nc2ccccc2C#N)nc(N)[nH+]1 ZINC000000186154 373872013 /nfs/dbraw/zinc/87/20/13/373872013.db2.gz VZJAHGKMTKHVNF-UHFFFAOYSA-N 1 2 255.285 1.135 50 30 CDEALO CCOC(=O)N(C)C1CC[NH+](C[C@@H](C#N)CCC#N)CC1 ZINC000095395980 374901087 /nfs/dbraw/zinc/90/10/87/374901087.db2.gz XHQNJLIKYAUKNJ-CYBMUJFWSA-N 1 2 292.383 1.983 50 30 CDEALO C=CC[NH+]1CCN(C(=O)[C@H](C)Oc2ccc(F)cc2)CC1 ZINC000020311746 391264680 /nfs/dbraw/zinc/26/46/80/391264680.db2.gz QEZMUFRTFRFGJN-ZDUSSCGKSA-N 1 2 292.354 1.923 50 30 CDEALO C=CCCC(=O)N1CCCSC[C@@H]1C[NH+]1CCOCC1 ZINC000090702052 277826298 /nfs/dbraw/zinc/82/62/98/277826298.db2.gz IHSBPRZDQRHDOH-AWEZNQCLSA-N 1 2 298.452 1.619 50 30 CDEALO O=C1CCCC(=O)C1=CNCCc1[nH]c2ccccc2[nH+]1 ZINC000100168919 363560695 /nfs/dbraw/zinc/56/06/95/363560695.db2.gz KIRZHLBVPRDGAN-UHFFFAOYSA-N 1 2 283.331 1.901 50 30 CDEALO C=CCN1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000033825341 360212743 /nfs/dbraw/zinc/21/27/43/360212743.db2.gz DTCPUCVXFPNOGH-UHFFFAOYSA-N 1 2 260.337 1.719 50 30 CDEALO C#CC[NH+]1CCN(Cc2cc(F)ccc2C#N)CC1 ZINC000089946209 366975842 /nfs/dbraw/zinc/97/58/42/366975842.db2.gz OJSJNHKYHUIEIS-UHFFFAOYSA-N 1 2 257.312 1.448 50 30 CDEALO C=CC[NH+]1CCN(C(=O)c2cccc(OC)c2OC)CC1 ZINC000055562768 377608673 /nfs/dbraw/zinc/60/86/73/377608673.db2.gz GBHIGIDDPLACKN-UHFFFAOYSA-N 1 2 290.363 1.648 50 30 CDEALO C=CCn1cc(C[NH2+]Cc2nccn2CC)c(C)n1 ZINC000055054720 391599108 /nfs/dbraw/zinc/59/91/08/391599108.db2.gz MNVWYXBZYLTVRA-UHFFFAOYSA-N 1 2 259.357 1.884 50 30 CDEALO N#Cc1ccc(OCCOCC[NH+]2CCOCC2)cc1 ZINC000020639625 171268770 /nfs/dbraw/zinc/26/87/70/171268770.db2.gz RYHMXGCGDDSBHZ-UHFFFAOYSA-N 1 2 276.336 1.286 50 30 CDEALO Cc1cccc(C(=O)ONC(=[NH2+])c2cccnc2)c1 ZINC000004170031 534628767 /nfs/dbraw/zinc/62/87/67/534628767.db2.gz WADCXADERZSLDZ-UHFFFAOYSA-N 1 2 255.277 1.867 50 30 CDEALO C#CCCC1(CCC(=O)NCCn2cc[nH+]c2)N=N1 ZINC000952883701 910455702 /nfs/dbraw/zinc/45/57/02/910455702.db2.gz XAJUPHLMDSONOH-UHFFFAOYSA-N 1 2 259.313 1.355 50 30 CDEALO C=CCNC(=O)[C@H](C)[NH+]1CCN(c2ccccc2F)CC1 ZINC000014914941 136378971 /nfs/dbraw/zinc/37/89/71/136378971.db2.gz OJYALRSPCCLIFO-ZDUSSCGKSA-N 1 2 291.370 1.638 50 30 CDEALO C=C(Cl)CN1CC[NH+]([C@H](C)C(=O)N2CCCC2)CC1 ZINC000088616171 366076106 /nfs/dbraw/zinc/07/61/06/366076106.db2.gz KZHIDSYCHVFCJH-CYBMUJFWSA-N 1 2 285.819 1.367 50 30 CDEALO C=CCN1C(=O)C[C@@H](Nc2ccc([NH+](C)C)cc2)C1=O ZINC000017877533 364501459 /nfs/dbraw/zinc/50/14/59/364501459.db2.gz GPLOHOBSUJOQAC-CYBMUJFWSA-N 1 2 273.336 1.478 50 30 CDEALO COc1ccccc1OCC#CC[NH+]1CCOCC1 ZINC000022385629 171385948 /nfs/dbraw/zinc/38/59/48/171385948.db2.gz GMCQRXGFBNZBBC-UHFFFAOYSA-N 1 2 261.321 1.410 50 30 CDEALO Cc1ccc(OCC(=O)ONC(=[NH2+])c2ccncc2)cc1C ZINC000008573263 525397851 /nfs/dbraw/zinc/39/78/51/525397851.db2.gz JMDWGHPOWRAOAW-UHFFFAOYSA-N 1 2 299.330 1.941 50 30 CDEALO C[C@H](CNC(=O)C1(C#N)CCCCC1)[N@@H+]1CCOC[C@@H]1C ZINC000110587687 186303870 /nfs/dbraw/zinc/30/38/70/186303870.db2.gz GPKLJTLVPADMLG-KGLIPLIRSA-N 1 2 293.411 1.686 50 30 CDEALO C[C@H](CNC(=O)C1(C#N)CCCCC1)[N@H+]1CCOC[C@@H]1C ZINC000110587687 186303871 /nfs/dbraw/zinc/30/38/71/186303871.db2.gz GPKLJTLVPADMLG-KGLIPLIRSA-N 1 2 293.411 1.686 50 30 CDEALO N#Cc1ccc(C[NH2+]C2(C(N)=O)CC2)c(Br)c1 ZINC000097110462 357986682 /nfs/dbraw/zinc/98/66/82/357986682.db2.gz YIWJCOBHJLRBGR-UHFFFAOYSA-N 1 2 294.152 1.428 50 30 CDEALO C=CCN(CC=C)C(=O)C[N@H+]1CCC[C@H]1c1nonc1C ZINC000065435520 378513754 /nfs/dbraw/zinc/51/37/54/378513754.db2.gz UDGWAOQJLWRHQU-ZDUSSCGKSA-N 1 2 290.367 1.716 50 30 CDEALO C=CCN(CC=C)C(=O)C[N@@H+]1CCC[C@H]1c1nonc1C ZINC000065435520 378513759 /nfs/dbraw/zinc/51/37/59/378513759.db2.gz UDGWAOQJLWRHQU-ZDUSSCGKSA-N 1 2 290.367 1.716 50 30 CDEALO CN(C)/C=[NH+]/c1ncc(Br)nc1C#N ZINC000149013230 1160428094 /nfs/dbraw/zinc/42/80/94/1160428094.db2.gz ZPJLEXQQDZICSP-LFYBBSHMSA-N 1 2 254.091 1.332 50 30 CDEALO C=CCn1cc(C[NH2+]Cc2csc(N)n2)c(C)n1 ZINC000063869744 725334344 /nfs/dbraw/zinc/33/43/44/725334344.db2.gz MVIDNKJGKWDJCU-UHFFFAOYSA-N 1 2 263.370 1.706 50 30 CDEALO Cc1cc(CN(C)c2[nH+]cnc3c2cnn3CCC#N)no1 ZINC000097200215 230386584 /nfs/dbraw/zinc/38/65/84/230386584.db2.gz VGSMGYJNWOSJKZ-UHFFFAOYSA-N 1 2 297.322 1.673 50 30 CDEALO Cc1nc(CON=C(N)C[NH+]2CCSCC2)oc1C ZINC000095945051 185038571 /nfs/dbraw/zinc/03/85/71/185038571.db2.gz YJNVLRAHMVHBQN-UHFFFAOYSA-N 1 2 284.385 1.129 50 30 CDEALO COc1ccc(/C(C)=N/N)cc1C[NH+]1CCOCC1 ZINC000019285822 356479947 /nfs/dbraw/zinc/47/99/47/356479947.db2.gz QIUPAFKUHBGZPL-LFIBNONCSA-N 1 2 263.341 1.210 50 30 CDEALO CC[C@@H]1CN(C(=O)C2(C#N)CCC2)C[C@@H]1[NH+]1CCOCC1 ZINC000084735663 357134702 /nfs/dbraw/zinc/13/47/02/357134702.db2.gz IZSMSGGIYVARLJ-KGLIPLIRSA-N 1 2 291.395 1.249 50 30 CDEALO CNc1ccc(Nc2ncnc3c2cnn3CCC#N)c[nH+]1 ZINC000097200324 358031501 /nfs/dbraw/zinc/03/15/01/358031501.db2.gz TXCTWWYQTOMLET-UHFFFAOYSA-N 1 2 294.322 1.920 50 30 CDEALO Cc1c[nH]c(CN(C)C(=O)c2ccc(C#N)nc2)[nH+]1 ZINC000221433098 361121664 /nfs/dbraw/zinc/12/16/64/361121664.db2.gz JNLOJCMFWPXFHT-UHFFFAOYSA-N 1 2 255.281 1.257 50 30 CDEALO O=c1ncc2c([nH]1)C(=NO)C[N@H+](Cc1ccccc1)C2 ZINC000381482797 379349981 /nfs/dbraw/zinc/34/99/81/379349981.db2.gz FUNRQFUITPGWLL-UHFFFAOYSA-N 1 2 270.292 1.376 50 30 CDEALO O=c1ncc2c([nH]1)C(=NO)C[N@@H+](Cc1ccccc1)C2 ZINC000381482797 379349986 /nfs/dbraw/zinc/34/99/86/379349986.db2.gz FUNRQFUITPGWLL-UHFFFAOYSA-N 1 2 270.292 1.376 50 30 CDEALO CCO[NH+]=C(N)c1ccc(OC(F)F)c(OC)c1 ZINC000097053415 539044826 /nfs/dbraw/zinc/04/48/26/539044826.db2.gz DNLMQYDVGDNIPL-UHFFFAOYSA-N 1 2 260.240 1.953 50 30 CDEALO CC1(C)CC(=O)C(=CNCCc2c[nH]c[nH+]2)C(=O)C1 ZINC000003766886 356010189 /nfs/dbraw/zinc/01/01/89/356010189.db2.gz JCOWFVBSTRNGIA-UHFFFAOYSA-N 1 2 261.325 1.384 50 30 CDEALO CC1(C)CC(=O)C(=CNCCc2c[nH+]c[nH]2)C(=O)C1 ZINC000003766886 356010194 /nfs/dbraw/zinc/01/01/94/356010194.db2.gz JCOWFVBSTRNGIA-UHFFFAOYSA-N 1 2 261.325 1.384 50 30 CDEALO Cc1cc(=O)[nH]c(NC(=[NH2+])N2CCCc3ccccc32)n1 ZINC000066324448 357562208 /nfs/dbraw/zinc/56/22/08/357562208.db2.gz ROBNWQBUCKEUBR-UHFFFAOYSA-N 1 2 283.335 1.477 50 30 CDEALO C[C@@H](C(=O)Nc1cccc(C#N)c1)[NH+]1C[C@@H](C)O[C@H](C)C1 ZINC000019846744 359077209 /nfs/dbraw/zinc/07/72/09/359077209.db2.gz ACTAZYQDBWVAMB-UPJWGTAASA-N 1 2 287.363 1.994 50 30 CDEALO C=CCCCn1cc(C[NH+]2CCOCC2)cc(C#N)c1=O ZINC000408518325 359908975 /nfs/dbraw/zinc/90/89/75/359908975.db2.gz AQMSRJSTOOAGCJ-UHFFFAOYSA-N 1 2 287.363 1.518 50 30 CDEALO C#CC[NH+]1CCN(C(=O)NCC(C2CC2)C2CC2)CC1 ZINC000089903065 366962201 /nfs/dbraw/zinc/96/22/01/366962201.db2.gz UTVSDPXPLITHDG-UHFFFAOYSA-N 1 2 275.396 1.383 50 30 CDEALO CCC[C@@H](NC(=O)c1ccc(C#N)nc1)c1[nH+]ccn1C ZINC000244584405 377790920 /nfs/dbraw/zinc/79/09/20/377790920.db2.gz CYSPEOWYPJGRGD-CYBMUJFWSA-N 1 2 283.335 1.958 50 30 CDEALO C=CCOc1ccccc1OCC[NH+]1CCN(C)CC1 ZINC000020652810 391266518 /nfs/dbraw/zinc/26/65/18/391266518.db2.gz CXFQXDTUIDIKJD-UHFFFAOYSA-N 1 2 276.380 1.878 50 30 CDEALO [NH2+]=C(CN1CCSCC1)NOC(=O)c1cccs1 ZINC000020421176 171187063 /nfs/dbraw/zinc/18/70/63/171187063.db2.gz OXKPWSXLWXQAQD-UHFFFAOYSA-N 1 2 285.394 1.226 50 30 CDEALO C=CCO[C@H](C)C(=O)N[C@@H]1CCc2[nH+]c(C)cn2C1 ZINC000072279048 176357603 /nfs/dbraw/zinc/35/76/03/176357603.db2.gz YEYWXOWUNXVCAZ-VXGBXAGGSA-N 1 2 263.341 1.214 50 30 CDEALO COc1ccccc1CC(=O)ONC(=[NH2+])c1cccnc1 ZINC000004845132 260016545 /nfs/dbraw/zinc/01/65/45/260016545.db2.gz UTEBRSABFIEUFH-UHFFFAOYSA-N 1 2 285.303 1.496 50 30 CDEALO C[NH+](C)C1=C2CCN(Cc3ccccc3)[C@H]2[C@@H](C#N)C(=O)N1 ZINC000000190381 342088752 /nfs/dbraw/zinc/08/87/52/342088752.db2.gz LEJSPVPIGCIQMU-HUUCEWRRSA-N 1 2 296.374 1.304 50 30 CDEALO C[NH+](C)C1=C2CCN(Cc3ccccc3)[C@H]2C(C#N)C(=O)N1 ZINC000000190381 342088753 /nfs/dbraw/zinc/08/87/53/342088753.db2.gz LEJSPVPIGCIQMU-HUUCEWRRSA-N 1 2 296.374 1.304 50 30 CDEALO CCC(C#CC[NH+]1CCOCC1)(CC)OC(C)=O ZINC000019594285 364077498 /nfs/dbraw/zinc/07/74/98/364077498.db2.gz RIEDVNIGLRNSGX-UHFFFAOYSA-N 1 2 253.342 1.444 50 30 CDEALO C[C@H](Cn1cccn1)Nc1[nH+]cnc2c1cnn2CCC#N ZINC000097200180 230386604 /nfs/dbraw/zinc/38/66/04/230386604.db2.gz OPIIKNRLGWBRKV-LLVKDONJSA-N 1 2 296.338 1.437 50 30 CDEALO O=C(NCCCn1cc[nH+]c1)C(=NO)c1ccccc1 ZINC000252463200 361839324 /nfs/dbraw/zinc/83/93/24/361839324.db2.gz ZOJLADAFKNWIDT-UHFFFAOYSA-N 1 2 272.308 1.268 50 30 CDEALO C=CCNC(=O)C[NH+]1CCN(c2cccc(OC)c2)CC1 ZINC000012528051 136378978 /nfs/dbraw/zinc/37/89/78/136378978.db2.gz QLWMGMFFRCVDBM-UHFFFAOYSA-N 1 2 289.379 1.119 50 30 CDEALO CN(C)/C=C\C(=O)[C@H]1C[N@H+](Cc2ccccc2)CCO1 ZINC000216713355 358959909 /nfs/dbraw/zinc/95/99/09/358959909.db2.gz QACTWVQKHSEYLU-HLRDLLSLSA-N 1 2 274.364 1.532 50 30 CDEALO CN(C)/C=C\C(=O)[C@H]1C[N@@H+](Cc2ccccc2)CCO1 ZINC000216713355 358959913 /nfs/dbraw/zinc/95/99/13/358959913.db2.gz QACTWVQKHSEYLU-HLRDLLSLSA-N 1 2 274.364 1.532 50 30 CDEALO Cn1cc(C#N)cc1C(=O)NCc1cc[nH+]c(NC2CC2)c1 ZINC000095467257 374961131 /nfs/dbraw/zinc/96/11/31/374961131.db2.gz QMCVYMKQTLOYOO-UHFFFAOYSA-N 1 2 295.346 1.796 50 30 CDEALO CCO[NH+]=Cc1c(OC)nc(N)nc1N1CCCC1 ZINC000254701326 375345985 /nfs/dbraw/zinc/34/59/85/375345985.db2.gz VCGIJDPUNWGIQW-UHFFFAOYSA-N 1 2 265.317 1.038 50 30 CDEALO [NH2+]=C(NOC(=O)c1ccc([N+](=O)[O-])cc1)c1ccncc1 ZINC000005042350 170059505 /nfs/dbraw/zinc/05/95/05/170059505.db2.gz QKZCULGRKIBEQI-UHFFFAOYSA-N 1 2 286.247 1.467 50 30 CDEALO CC(C)Cn1c[nH+]cc1CNC(=O)c1cc(C#N)cn1C ZINC000670469267 483064034 /nfs/dbraw/zinc/06/40/34/483064034.db2.gz JBIPLLXHGULXCG-UHFFFAOYSA-N 1 2 285.351 1.679 50 30 CDEALO C=CCn1cc(C[NH2+][C@@H](C)c2ncnn2CC)c(C)n1 ZINC000055166352 734559726 /nfs/dbraw/zinc/55/97/26/734559726.db2.gz FTWHWODVMBGCJI-LBPRGKRZSA-N 1 2 274.372 1.840 50 30 CDEALO Cc1nnc(N[NH2+]C=C2C=Nc3ccccc32)n1N ZINC000018056540 356466873 /nfs/dbraw/zinc/46/68/73/356466873.db2.gz HSCOWNACSNUYME-NEFPKRPYSA-N 1 2 255.285 1.198 50 30 CDEALO N#CCC[C@@H](C#N)C[NH+]1CCC(NC(=O)C2CC2)CC1 ZINC000030538789 356749904 /nfs/dbraw/zinc/74/99/04/356749904.db2.gz ONQKQPSQYOJMJT-LBPRGKRZSA-N 1 2 274.368 1.421 50 30 CDEALO N#Cc1ccc(NC(=O)NCCCn2cc[nH+]c2)cc1 ZINC000024690645 358811556 /nfs/dbraw/zinc/81/15/56/358811556.db2.gz PLLVAHKVICJNCJ-UHFFFAOYSA-N 1 2 269.308 1.967 50 30 CDEALO CN(Cc1[nH+]ccn1C)S(=O)(=O)c1cccc(C#N)c1 ZINC000014094727 358878637 /nfs/dbraw/zinc/87/86/37/358878637.db2.gz CQXKMWYFRGTRQO-UHFFFAOYSA-N 1 2 290.348 1.112 50 30 CDEALO C=CC[NH+]1CCN(C(=O)[C@@H]2COc3ccccc3C2)CC1 ZINC000019228325 364073492 /nfs/dbraw/zinc/07/34/92/364073492.db2.gz FIWXJYJAYSOMQM-HNNXBMFYSA-N 1 2 286.375 1.568 50 30 CDEALO CC(=O)O[C@@H](C#CC[NH+]1CCOCC1)c1ccccc1 ZINC000019595314 364078137 /nfs/dbraw/zinc/07/81/37/364078137.db2.gz DPVIACOEMRUNEG-INIZCTEOSA-N 1 2 273.332 1.626 50 30 CDEALO COCC[C@H]1C[N@H+](Cc2cccc(C#N)c2)CCO1 ZINC000215087101 373675582 /nfs/dbraw/zinc/67/55/82/373675582.db2.gz PXVUDKTZITZWKE-HNNXBMFYSA-N 1 2 260.337 1.796 50 30 CDEALO COCC[C@H]1C[N@@H+](Cc2cccc(C#N)c2)CCO1 ZINC000215087101 373675590 /nfs/dbraw/zinc/67/55/90/373675590.db2.gz PXVUDKTZITZWKE-HNNXBMFYSA-N 1 2 260.337 1.796 50 30 CDEALO Cc1noc(C)c1C[NH+]1CCN(c2ccc(C#N)cn2)CC1 ZINC000029585925 375437438 /nfs/dbraw/zinc/43/74/38/375437438.db2.gz VRRBHBZDMDHDIG-UHFFFAOYSA-N 1 2 297.362 1.880 50 30 CDEALO [NH2+]=C(CN1CCSCC1)NOC(=O)c1ccccc1F ZINC000020421177 390232158 /nfs/dbraw/zinc/23/21/58/390232158.db2.gz DZMRNKDYSBMVLE-UHFFFAOYSA-N 1 2 297.355 1.304 50 30 CDEALO C=CCNC(=O)CC[N@@H+](C)Cc1nc2ccc(F)cc2[nH]1 ZINC000244715800 131084448 /nfs/dbraw/zinc/08/44/48/131084448.db2.gz LCNAWLSXIQFMSE-UHFFFAOYSA-N 1 2 290.342 1.826 50 30 CDEALO C=CCNC(=O)CC[N@H+](C)Cc1nc2ccc(F)cc2[nH]1 ZINC000244715800 131084449 /nfs/dbraw/zinc/08/44/49/131084449.db2.gz LCNAWLSXIQFMSE-UHFFFAOYSA-N 1 2 290.342 1.826 50 30 CDEALO Cc1cc(=O)[nH]c(N[NH+]=Cc2ccc(N(C)C)cc2)n1 ZINC000006645752 280301251 /nfs/dbraw/zinc/30/12/51/280301251.db2.gz PKVBNSPFUUAKKG-OQLLNIDSSA-N 1 2 271.324 1.590 50 30 CDEALO N#Cc1ccc(CN2CC[NH+](Cc3ccncc3)CC2)o1 ZINC000097376963 356101578 /nfs/dbraw/zinc/10/15/78/356101578.db2.gz HGQQCQQSGNSHFS-UHFFFAOYSA-N 1 2 282.347 1.864 50 30 CDEALO Cc1cccc(N2CCC(/[NH+]=C/N3CCOCC3)=N2)c1 ZINC000100294415 356131384 /nfs/dbraw/zinc/13/13/84/356131384.db2.gz NJRDEDVAEXMAGH-FOWTUZBSSA-N 1 2 272.352 1.879 50 30 CDEALO N#CCC[NH+]1CCC(NC(=O)c2ccccc2)CC1 ZINC000032860388 356397854 /nfs/dbraw/zinc/39/78/54/356397854.db2.gz BNHLYJKEGLEGTI-UHFFFAOYSA-N 1 2 257.337 1.794 50 30 CDEALO CCOC1CC(O[NH+]=C(N)c2ccc(OC)cc2)C1 ZINC000408524932 359934804 /nfs/dbraw/zinc/93/48/04/359934804.db2.gz BIMFYUYDVDULSK-UHFFFAOYSA-N 1 2 264.325 1.900 50 30 CDEALO N#Cc1cc2n(n1)CC[N@@H+](Cc1ccccc1OCCO)C2 ZINC000670456130 483033354 /nfs/dbraw/zinc/03/33/54/483033354.db2.gz HCAXJTHZGAFGMA-UHFFFAOYSA-N 1 2 298.346 1.142 50 30 CDEALO N#Cc1cc2n(n1)CC[N@H+](Cc1ccccc1OCCO)C2 ZINC000670456130 483033355 /nfs/dbraw/zinc/03/33/55/483033355.db2.gz HCAXJTHZGAFGMA-UHFFFAOYSA-N 1 2 298.346 1.142 50 30 CDEALO C=C(Br)CN1CCN(c2cc[nH+]c(C)n2)CC1 ZINC000183772867 518581577 /nfs/dbraw/zinc/58/15/77/518581577.db2.gz ILEYJMDSEZWBRC-UHFFFAOYSA-N 1 2 297.200 1.816 50 30 CDEALO C=CCn1cc(C[NH2+][C@H](C)c2ncnn2CC)c(C)n1 ZINC000055166350 740827814 /nfs/dbraw/zinc/82/78/14/740827814.db2.gz FTWHWODVMBGCJI-GFCCVEGCSA-N 1 2 274.372 1.840 50 30 CDEALO [NH2+]=C(NOC(=O)c1cccc(F)c1)c1cccnc1 ZINC000004171305 230368786 /nfs/dbraw/zinc/36/87/86/230368786.db2.gz CKVDMNLGKGDISW-UHFFFAOYSA-N 1 2 259.240 1.698 50 30 CDEALO COC(=O)[C@H](c1cccc(C#N)c1)[N@@H+]1CC[C@@H](CCO)C1 ZINC000110670788 186311930 /nfs/dbraw/zinc/31/19/30/186311930.db2.gz IAPGGSWZQLEHQH-WFASDCNBSA-N 1 2 288.347 1.477 50 30 CDEALO COC(=O)[C@H](c1cccc(C#N)c1)[N@H+]1CC[C@@H](CCO)C1 ZINC000110670788 186311932 /nfs/dbraw/zinc/31/19/32/186311932.db2.gz IAPGGSWZQLEHQH-WFASDCNBSA-N 1 2 288.347 1.477 50 30 CDEALO CC(C)(C)C(=O)OCC(=[NH2+])NOC(=O)c1ccccc1 ZINC000013658831 356352173 /nfs/dbraw/zinc/35/21/73/356352173.db2.gz QVQGXGMVKSBKDP-UHFFFAOYSA-N 1 2 278.308 1.705 50 30 CDEALO C[C@@H](O)C#CC[NH+]1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000019707525 364081176 /nfs/dbraw/zinc/08/11/76/364081176.db2.gz WTRGBCIZIRWVIO-CYBMUJFWSA-N 1 2 289.335 1.101 50 30 CDEALO C=CCNC(=O)[C@@H](C)[NH+]1CCN(c2ccccc2C)CC1 ZINC000027538529 364833588 /nfs/dbraw/zinc/83/35/88/364833588.db2.gz HOXWWJVRVSLLRT-OAHLLOKOSA-N 1 2 287.407 1.808 50 30 CDEALO Fc1cccc(NC(=S)NCC[NH+]2CCOCC2)c1 ZINC000019883317 170908535 /nfs/dbraw/zinc/90/85/35/170908535.db2.gz RUJOHFGYLLMZSM-UHFFFAOYSA-N 1 2 283.372 1.856 50 30 CDEALO CC(C)(C#N)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000020387088 171176797 /nfs/dbraw/zinc/17/67/97/171176797.db2.gz GIYYDSAHEWBEOK-UHFFFAOYSA-N 1 2 287.363 1.835 50 30 CDEALO C[C@@H](O)Cn1cc[nH+]c1-c1ccc(C#CCCO)cc1 ZINC000071753883 264255568 /nfs/dbraw/zinc/25/55/68/264255568.db2.gz PYOHGUZMSJMIGW-CYBMUJFWSA-N 1 2 270.332 1.665 50 30 CDEALO C=C(C)COc1ccccc1C[N@@H+]1CCNC(=O)[C@@H]1C ZINC000055392908 518621270 /nfs/dbraw/zinc/62/12/70/518621270.db2.gz NXTAQCFWUZUGQP-ZDUSSCGKSA-N 1 2 274.364 1.962 50 30 CDEALO C=C(C)COc1ccccc1C[N@H+]1CCNC(=O)[C@@H]1C ZINC000055392908 518621276 /nfs/dbraw/zinc/62/12/76/518621276.db2.gz NXTAQCFWUZUGQP-ZDUSSCGKSA-N 1 2 274.364 1.962 50 30 CDEALO CC[C@@H]1CN(C(=O)C2(C#N)CCC2)C[C@H]1[NH+]1CCOCC1 ZINC000084735665 357134704 /nfs/dbraw/zinc/13/47/04/357134704.db2.gz IZSMSGGIYVARLJ-ZIAGYGMSSA-N 1 2 291.395 1.249 50 30 CDEALO CC(C)C(=O)N1CC[NH+](Cc2cccc(C#N)c2)CC1 ZINC000016391204 373244317 /nfs/dbraw/zinc/24/43/17/373244317.db2.gz KQASHYIVVHVFCJ-UHFFFAOYSA-N 1 2 271.364 1.858 50 30 CDEALO N#Cc1cccc(C[NH+]2CCN(C(=O)N3CCCC3)CC2)c1 ZINC000013011134 374633237 /nfs/dbraw/zinc/63/32/37/374633237.db2.gz UPTFDQGTCRCMJQ-UHFFFAOYSA-N 1 2 298.390 1.892 50 30 CDEALO CN(C)C=[NH+]c1n[nH]c2ncn(Cc3ccccc3)c(=O)c12 ZINC000252636344 392247214 /nfs/dbraw/zinc/24/72/14/392247214.db2.gz XHPDXSJZWGXOFA-UHFFFAOYSA-N 1 2 296.334 1.389 50 30 CDEALO CC(NCCC[NH+]1CCOCC1)=C1C(=O)C[C@@H]2[C@H]1C2(C)C ZINC000020411280 171183349 /nfs/dbraw/zinc/18/33/49/171183349.db2.gz SEPHTEPBLLALDK-FZYIGOSPSA-N 1 2 292.423 1.817 50 30 biogenic CDEALO C[N@@H+]1CCN2c3ccccc3CC(C#N)(C#N)[C@H]2C1 ZINC000001619710 536428086 /nfs/dbraw/zinc/42/80/86/536428086.db2.gz PHRHYKULVRKEER-CQSZACIVSA-N 1 2 252.321 1.397 50 30 CDEALO C[N@H+]1CCN2c3ccccc3CC(C#N)(C#N)[C@H]2C1 ZINC000001619710 536428088 /nfs/dbraw/zinc/42/80/88/536428088.db2.gz PHRHYKULVRKEER-CQSZACIVSA-N 1 2 252.321 1.397 50 30 CDEALO C[C@@H](c1ccccn1)[NH+]1CCN(C(=O)C(C)(C)C#N)CC1 ZINC000097142481 567905062 /nfs/dbraw/zinc/90/50/62/567905062.db2.gz QZRFBLQIJMDBTP-ZDUSSCGKSA-N 1 2 286.379 1.837 50 30 CDEALO CC#CCCOC(=O)c1ccc(-n2cc[nH+]c2)nc1 ZINC000195576423 342628741 /nfs/dbraw/zinc/62/87/41/342628741.db2.gz GUGVJIHNDDDSAY-UHFFFAOYSA-N 1 2 255.277 1.838 50 30 CDEALO C[C@H](CNC(=O)C1(C#N)CCCCC1)[N@@H+]1CCOC[C@H]1C ZINC000247978411 360284062 /nfs/dbraw/zinc/28/40/62/360284062.db2.gz GPKLJTLVPADMLG-ZIAGYGMSSA-N 1 2 293.411 1.686 50 30 CDEALO C[C@H](CNC(=O)C1(C#N)CCCCC1)[N@H+]1CCOC[C@H]1C ZINC000247978411 360284066 /nfs/dbraw/zinc/28/40/66/360284066.db2.gz GPKLJTLVPADMLG-ZIAGYGMSSA-N 1 2 293.411 1.686 50 30 CDEALO Cn1cc[nH+]c1CNC(=O)c1cccc(C#CC(C)(C)O)c1 ZINC000217175380 370272827 /nfs/dbraw/zinc/27/28/27/370272827.db2.gz WFFMUCKGWZLMTB-UHFFFAOYSA-N 1 2 297.358 1.473 50 30 CDEALO N#Cc1c[nH]c(C(=O)N2CCC[C@H](c3[nH]cc[nH+]3)C2)c1 ZINC000267144481 131825930 /nfs/dbraw/zinc/82/59/30/131825930.db2.gz HNRVMIXPSOESRJ-NSHDSACASA-N 1 2 269.308 1.629 50 30 CDEALO C/[NH+]=C(\SCc1ccc(C)cc1)N1CCC(=O)N1 ZINC000012954780 170522978 /nfs/dbraw/zinc/52/29/78/170522978.db2.gz ZTIQPUKWOGUUJD-YPKPFQOOSA-N 1 2 263.366 1.951 50 30 CDEALO C#CCCC1(CCC(=O)N[C@@H](C)C[NH+]2CCOCC2)N=N1 ZINC000952881207 910445544 /nfs/dbraw/zinc/44/55/44/910445544.db2.gz KSZIFWWCEVLZMJ-ZDUSSCGKSA-N 1 2 292.383 1.179 50 30 CDEALO CC[C@H](CC#N)[NH2+][C@@H]1CN(C(=O)OC(C)(C)C)[C@H]1COC ZINC000585090406 930925040 /nfs/dbraw/zinc/92/50/40/930925040.db2.gz KPXKESNMYFFRPA-UPJWGTAASA-N 1 2 297.399 1.903 50 30 CDEALO C[C@@H]1NC(=O)[C@H](C)[N@H+](Cc2ccc(C#N)cc2)[C@H]1C ZINC000585116829 930969013 /nfs/dbraw/zinc/96/90/13/930969013.db2.gz JSCRZPWIOYLDIW-SRVKXCTJSA-N 1 2 257.337 1.656 50 30 CDEALO C[C@@H]1NC(=O)[C@H](C)[N@@H+](Cc2ccc(C#N)cc2)[C@H]1C ZINC000585116829 930969021 /nfs/dbraw/zinc/96/90/21/930969021.db2.gz JSCRZPWIOYLDIW-SRVKXCTJSA-N 1 2 257.337 1.656 50 30 CDEALO C=C[C@H](C)NC(=O)N1CC[NH+](Cc2ccncc2)CC1 ZINC000095981586 185053663 /nfs/dbraw/zinc/05/36/63/185053663.db2.gz UPCRGNFVOQBLRF-ZDUSSCGKSA-N 1 2 274.368 1.483 50 30 CDEALO C=C[C@@H](C)NC(=O)N1CC[NH+](Cc2ccncc2)CC1 ZINC000095981587 185054464 /nfs/dbraw/zinc/05/44/64/185054464.db2.gz UPCRGNFVOQBLRF-CYBMUJFWSA-N 1 2 274.368 1.483 50 30 CDEALO C=C(C)CS(=O)(=O)N[C@@H]1CCN(c2cccc[nH+]2)C1 ZINC000189764721 362069904 /nfs/dbraw/zinc/06/99/04/362069904.db2.gz VTVQGZULTZTDRL-GFCCVEGCSA-N 1 2 281.381 1.156 50 30 CDEALO C[NH+]1CCN(NC2=CC(=O)C[C@H](c3ccccc3)C2)CC1 ZINC000004551580 356404298 /nfs/dbraw/zinc/40/42/98/356404298.db2.gz UKECOJASDLXZDU-OAHLLOKOSA-N 1 2 285.391 1.769 50 30 CDEALO [NH2+]=C(NOC(=O)c1ccccc1)[C@@H]1COc2ccccc2O1 ZINC000004361923 283261465 /nfs/dbraw/zinc/26/14/65/283261465.db2.gz LLCBDQOAMYSVCF-AWEZNQCLSA-N 1 2 298.298 1.956 50 30 CDEALO CC(C)(CNC(=O)c1ccc(C#N)cc1)[NH+]1CCOCC1 ZINC000017854258 364460785 /nfs/dbraw/zinc/46/07/85/364460785.db2.gz OQVWMVUBHNCSCD-UHFFFAOYSA-N 1 2 287.363 1.399 50 30 CDEALO COc1cccc(/C=N/CC[NH+]2CCOCC2)c1O ZINC000003893694 373300321 /nfs/dbraw/zinc/30/03/21/373300321.db2.gz TZWNOHUUAIKVIR-RVDMUPIBSA-N 1 2 264.325 1.152 50 30 CDEALO CCOc1cccc(OCC#CC[NH+]2CCOCC2)c1 ZINC000016623242 377849237 /nfs/dbraw/zinc/84/92/37/377849237.db2.gz FFVDEWYJYQOMEW-UHFFFAOYSA-N 1 2 275.348 1.800 50 30 CDEALO N#Cc1nccnc1NCc1ccc(N2CCOCC2)[nH+]c1 ZINC000263709245 131313378 /nfs/dbraw/zinc/31/33/78/131313378.db2.gz AGEXXPYARKTVEP-UHFFFAOYSA-N 1 2 296.334 1.192 50 30 CDEALO C=C(C)C[NH+]1CCN(C(=O)c2ccncc2F)CC1 ZINC000952961459 910471120 /nfs/dbraw/zinc/47/11/20/910471120.db2.gz DJXIIWPCBNPKTI-UHFFFAOYSA-N 1 2 263.316 1.555 50 30 CDEALO C=CCNC(=O)N1CC[NH+](Cc2ccccn2)CC1 ZINC000095971300 185048938 /nfs/dbraw/zinc/04/89/38/185048938.db2.gz RMDBVOLMIFAGTA-UHFFFAOYSA-N 1 2 260.341 1.095 50 30 CDEALO COCCN(C)c1ccc(/C=C2/Cn3ccnc3C2=O)c[nH+]1 ZINC000585135811 342215828 /nfs/dbraw/zinc/21/58/28/342215828.db2.gz CXNVHHOUFJWAFR-LCYFTJDESA-N 1 2 298.346 1.641 50 30 CDEALO [NH2+]=C(Nc1ccccc1)Nc1nc2c(c(=O)[nH]1)CCC2 ZINC000002484471 355970933 /nfs/dbraw/zinc/97/09/33/355970933.db2.gz NLEMRLQWSCSUHS-UHFFFAOYSA-N 1 2 269.308 1.317 50 30 CDEALO CC[C@](C)([NH2+]Cc1nnc(-c2ccc(C#N)cc2)o1)C(N)=O ZINC000089941970 366974229 /nfs/dbraw/zinc/97/42/29/366974229.db2.gz ZODOTITWLWEMDD-HNNXBMFYSA-N 1 2 299.334 1.352 50 30 CDEALO N#Cc1ccc(N2CCC([C@H](O)c3[nH]cc[nH+]3)CC2)nc1 ZINC000253419875 373728475 /nfs/dbraw/zinc/72/84/75/373728475.db2.gz DDWVJONQOALRCQ-AWEZNQCLSA-N 1 2 283.335 1.626 50 30 CDEALO CCOC(=O)N(C)C1CC[NH+](C[C@H](C#N)CCC#N)CC1 ZINC000095395979 374902526 /nfs/dbraw/zinc/90/25/26/374902526.db2.gz XHQNJLIKYAUKNJ-ZDUSSCGKSA-N 1 2 292.383 1.983 50 30 CDEALO [NH2+]=C(NOC(=O)c1ccc(F)cc1)c1cccnc1 ZINC000004171307 377275618 /nfs/dbraw/zinc/27/56/18/377275618.db2.gz VJLCNBBJJVGYIB-UHFFFAOYSA-N 1 2 259.240 1.698 50 30 CDEALO COc1c2c(cc3c1[C@H](C#C[C@H](C)O)[N@H+](C)CC3)OCO2 ZINC000034118419 390964314 /nfs/dbraw/zinc/96/43/14/390964314.db2.gz DBTOSWJNZNWOMZ-JQWIXIFHSA-N 1 2 289.331 1.337 50 30 biogenic CDEALO COc1c2c(cc3c1[C@H](C#C[C@H](C)O)[N@@H+](C)CC3)OCO2 ZINC000034118419 390964315 /nfs/dbraw/zinc/96/43/15/390964315.db2.gz DBTOSWJNZNWOMZ-JQWIXIFHSA-N 1 2 289.331 1.337 50 30 biogenic CDEALO C=CCNC(=O)c1cccc(C[NH+]2CCOCC2)c1 ZINC000033359606 391379677 /nfs/dbraw/zinc/37/96/77/391379677.db2.gz YGABIGGEBZGCJA-UHFFFAOYSA-N 1 2 260.337 1.435 50 30 CDEALO C[N@H+](CC(=O)OC(C)(C)C)Cc1ccc(/C(N)=N\O)cc1 ZINC000113766889 342289711 /nfs/dbraw/zinc/28/97/11/342289711.db2.gz YPYCLXQLGNZYGV-UHFFFAOYSA-N 1 2 293.367 1.555 50 30 CDEALO C[N@@H+](CC(=O)OC(C)(C)C)Cc1ccc(/C(N)=N\O)cc1 ZINC000113766889 342289712 /nfs/dbraw/zinc/28/97/12/342289712.db2.gz YPYCLXQLGNZYGV-UHFFFAOYSA-N 1 2 293.367 1.555 50 30 CDEALO C[C@@](C#N)(NC(=O)C[N@@H+]1CCc2ccccc2C1)C1CC1 ZINC000034886949 356822324 /nfs/dbraw/zinc/82/23/24/356822324.db2.gz CKNXOYAYUXJFTO-KRWDZBQOSA-N 1 2 283.375 1.853 50 30 CDEALO C[C@@](C#N)(NC(=O)C[N@H+]1CCc2ccccc2C1)C1CC1 ZINC000034886949 356822330 /nfs/dbraw/zinc/82/23/30/356822330.db2.gz CKNXOYAYUXJFTO-KRWDZBQOSA-N 1 2 283.375 1.853 50 30 CDEALO COC(=O)[C@@H](c1cccc(C#N)c1)[N@@H+]1CC[C@H](CO)C1 ZINC000095430703 357445602 /nfs/dbraw/zinc/44/56/02/357445602.db2.gz MRGPFZVEEUNRCN-GXTWGEPZSA-N 1 2 274.320 1.087 50 30 CDEALO COC(=O)[C@@H](c1cccc(C#N)c1)[N@H+]1CC[C@H](CO)C1 ZINC000095430703 357445603 /nfs/dbraw/zinc/44/56/03/357445603.db2.gz MRGPFZVEEUNRCN-GXTWGEPZSA-N 1 2 274.320 1.087 50 30 CDEALO CC(=[NH+]Nc1nc(C)cc(=O)[nH]1)c1ccc(N)cc1 ZINC000252593047 368335300 /nfs/dbraw/zinc/33/53/00/368335300.db2.gz BIKKGLWZIUKTFP-UHFFFAOYSA-N 1 2 257.297 1.909 50 30 CDEALO N#Cc1ccc(OCC(=O)N[C@H]2CCc3[nH+]ccn3C2)cc1 ZINC000097197455 375152982 /nfs/dbraw/zinc/15/29/82/375152982.db2.gz RAUYYILSXXXCJC-ZDUSSCGKSA-N 1 2 296.330 1.265 50 30 CDEALO C=CC[NH+]1CCN(C(=O)[C@@H](C)Oc2ccccc2)CC1 ZINC000020311810 391265194 /nfs/dbraw/zinc/26/51/94/391265194.db2.gz NABBGMZDWMNCLP-CQSZACIVSA-N 1 2 274.364 1.784 50 30 CDEALO NC(=[NH+]OCC(=O)Nc1ccccc1)c1ccccc1 ZINC000005295596 170084252 /nfs/dbraw/zinc/08/42/52/170084252.db2.gz FHIHXTXJCJHQOA-UHFFFAOYSA-N 1 2 269.304 1.962 50 30 CDEALO N#Cc1ccc(C(=O)NCCCn2cc[nH+]c2)cc1 ZINC000006651912 170222152 /nfs/dbraw/zinc/22/21/52/170222152.db2.gz YTJJKTRJMTYFQD-UHFFFAOYSA-N 1 2 254.293 1.575 50 30 CDEALO C=CC[NH+]1CCN(C(=O)c2ccc(OC)c(OC)c2)CC1 ZINC000055562773 518863486 /nfs/dbraw/zinc/86/34/86/518863486.db2.gz VLIHFXHSRINVMN-UHFFFAOYSA-N 1 2 290.363 1.648 50 30 CDEALO C=CCN1C[C@H](C(=O)Nc2c[nH+]c3n2CCCC3)CC1=O ZINC000067490354 518873211 /nfs/dbraw/zinc/87/32/11/518873211.db2.gz SAXSPVGWUKMWDS-LLVKDONJSA-N 1 2 288.351 1.192 50 30 CDEALO CC(C)(NC(=O)CNc1ccc(C#N)cc1)c1[nH]cc[nH+]1 ZINC000585090353 362019179 /nfs/dbraw/zinc/01/91/79/362019179.db2.gz AEPUDBQEUVQTCZ-UHFFFAOYSA-N 1 2 283.335 1.745 50 30 CDEALO C=CCNC(=O)[C@H](C)[N@@H+](C)Cc1cc(CC)no1 ZINC000252483683 131135437 /nfs/dbraw/zinc/13/54/37/131135437.db2.gz FGWUEVVICIEDAC-JTQLQIEISA-N 1 2 251.330 1.360 50 30 CDEALO C=CCNC(=O)[C@H](C)[N@H+](C)Cc1cc(CC)no1 ZINC000252483683 131135439 /nfs/dbraw/zinc/13/54/39/131135439.db2.gz FGWUEVVICIEDAC-JTQLQIEISA-N 1 2 251.330 1.360 50 30 CDEALO CC(=O)Oc1ccc(C(=O)ONC(=[NH2+])c2ccncc2)cc1 ZINC000004832079 170026108 /nfs/dbraw/zinc/02/61/08/170026108.db2.gz XUDLPVNVGVTTMI-UHFFFAOYSA-N 1 2 299.286 1.484 50 30 CDEALO Cn1c[nH+]cc1-c1c(C#N)c(N)nc2c1N1CCC2CC1 ZINC000102644366 327227365 /nfs/dbraw/zinc/22/73/65/327227365.db2.gz ATHMUTQFWTVLJR-UHFFFAOYSA-N 1 2 280.335 1.633 50 30 CDEALO Cc1ccc(CC(=O)ONC(=[NH2+])c2ccncc2)cc1 ZINC000004985999 533758781 /nfs/dbraw/zinc/75/87/81/533758781.db2.gz VVCPNEHKMTWDOO-UHFFFAOYSA-N 1 2 269.304 1.796 50 30 CDEALO CC#CC[N@@H+]1CCO[C@H]([C@@H](C)NC(=O)OC(C)(C)C)C1 ZINC000096473834 526363859 /nfs/dbraw/zinc/36/38/59/526363859.db2.gz GUUMRECSKVKHAR-OLZOCXBDSA-N 1 2 282.384 1.624 50 30 CDEALO CC#CC[N@H+]1CCO[C@H]([C@@H](C)NC(=O)OC(C)(C)C)C1 ZINC000096473834 526363861 /nfs/dbraw/zinc/36/38/61/526363861.db2.gz GUUMRECSKVKHAR-OLZOCXBDSA-N 1 2 282.384 1.624 50 30 CDEALO Cc1nc(C[N+](=O)CC(=NO)c2cccs2)n(O)c1C ZINC000013756711 526628333 /nfs/dbraw/zinc/62/83/33/526628333.db2.gz YULDLBPTZWFEDC-CCKQDPNXSA-N 1 2 294.336 1.606 50 30 CDEALO C#CC[N@@H+](CCn1cncn1)Cc1cccc(C)n1 ZINC000096441743 526903722 /nfs/dbraw/zinc/90/37/22/526903722.db2.gz PSEYGFLVUBWXEJ-UHFFFAOYSA-N 1 2 255.325 1.117 50 30 CDEALO C#CC[N@H+](CCn1cncn1)Cc1cccc(C)n1 ZINC000096441743 526903725 /nfs/dbraw/zinc/90/37/25/526903725.db2.gz PSEYGFLVUBWXEJ-UHFFFAOYSA-N 1 2 255.325 1.117 50 30 CDEALO C[C@H](C(=O)Nc1cccc(C#N)c1)[NH+]1C[C@@H](C)O[C@H](C)C1 ZINC000012595487 351165274 /nfs/dbraw/zinc/16/52/74/351165274.db2.gz ACTAZYQDBWVAMB-JHJVBQTASA-N 1 2 287.363 1.994 50 30 CDEALO COc1cccc(NC(=S)NCC[NH+]2CCOCC2)c1 ZINC000018251158 356470997 /nfs/dbraw/zinc/47/09/97/356470997.db2.gz JFFYJAKTYUADPX-UHFFFAOYSA-N 1 2 295.408 1.725 50 30 CDEALO Cc1cc(N2CCC(C3N=NC(=O)O3)CC2)c(C#N)c[nH+]1 ZINC000580317523 366310064 /nfs/dbraw/zinc/31/00/64/366310064.db2.gz GNDLGZRAMQYGKP-UHFFFAOYSA-N 1 2 285.307 1.734 50 30 CDEALO CC[N@@H+]1CCc2c(C#N)c(Cl)nc(NCCO)c2C1 ZINC000013757239 357289458 /nfs/dbraw/zinc/28/94/58/357289458.db2.gz TUCUCBSGDOQBHO-UHFFFAOYSA-N 1 2 280.759 1.389 50 30 CDEALO CC[N@H+]1CCc2c(C#N)c(Cl)nc(NCCO)c2C1 ZINC000013757239 357289462 /nfs/dbraw/zinc/28/94/62/357289462.db2.gz TUCUCBSGDOQBHO-UHFFFAOYSA-N 1 2 280.759 1.389 50 30 CDEALO N#Cc1cccc(-c2cc(N3CCOCC3)nc(N)[nH+]2)c1 ZINC000097301317 375158775 /nfs/dbraw/zinc/15/87/75/375158775.db2.gz MQWYJEGXENTCBE-UHFFFAOYSA-N 1 2 281.319 1.434 50 30 CDEALO C=CCNC(=O)C[N@@H+](CC)Cc1cccc([N+](=O)[O-])c1 ZINC000030967241 375704972 /nfs/dbraw/zinc/70/49/72/375704972.db2.gz MEXGBTHXYKAAPF-UHFFFAOYSA-N 1 2 277.324 1.719 50 30 CDEALO C=CCNC(=O)C[N@H+](CC)Cc1cccc([N+](=O)[O-])c1 ZINC000030967241 375704973 /nfs/dbraw/zinc/70/49/73/375704973.db2.gz MEXGBTHXYKAAPF-UHFFFAOYSA-N 1 2 277.324 1.719 50 30 CDEALO Cc1ccc(NC(=S)NN2CC[NH+](C)CC2)cc1 ZINC000008683727 170345417 /nfs/dbraw/zinc/34/54/17/170345417.db2.gz ATPZHURJOQIFSO-UHFFFAOYSA-N 1 2 264.398 1.855 50 30 CDEALO CNC(=O)O/N=C(/Cc1[nH+]ccn1C)c1ccccc1 ZINC000005489702 326815722 /nfs/dbraw/zinc/81/57/22/326815722.db2.gz WGGGGKSXHFGBSG-ATVHPVEESA-N 1 2 272.308 1.723 50 30 CDEALO Cc1nnc(CN2CC[NH+](Cc3cccc(C#N)c3)CC2)[nH]1 ZINC000585135270 342215722 /nfs/dbraw/zinc/21/57/22/342215722.db2.gz MEGCIRKPWFDDHQ-UHFFFAOYSA-N 1 2 296.378 1.303 50 30 CDEALO CCN(CC)c1ccc(C=[NH+]N2CC(=O)NC2=S)cc1 ZINC000002775718 375323092 /nfs/dbraw/zinc/32/30/92/375323092.db2.gz WOYZPOIYJJEIQK-OQLLNIDSSA-N 1 2 290.392 1.583 50 30 CDEALO Cc1ccc([C@H]2CSCC[N@@H+]2CC(=O)NCC#N)cc1 ZINC000096407680 390507736 /nfs/dbraw/zinc/50/77/36/390507736.db2.gz YSQNKQMXQCVXRD-CQSZACIVSA-N 1 2 289.404 1.725 50 30 CDEALO Cc1ccc([C@H]2CSCC[N@H+]2CC(=O)NCC#N)cc1 ZINC000096407680 390507740 /nfs/dbraw/zinc/50/77/40/390507740.db2.gz YSQNKQMXQCVXRD-CQSZACIVSA-N 1 2 289.404 1.725 50 30 CDEALO C=CC[NH+]1CCN(C(=O)Cc2ccc(OCC)cc2)CC1 ZINC000020176439 171042256 /nfs/dbraw/zinc/04/22/56/171042256.db2.gz POJBRKPTWNKEFX-UHFFFAOYSA-N 1 2 288.391 1.958 50 30 CDEALO C=CC[N@@H+](CCOC)[C@@H](C)c1nc(C)cc(=O)[nH]1 ZINC000192812571 362691200 /nfs/dbraw/zinc/69/12/00/362691200.db2.gz DRJMRHJNSIHEOI-NSHDSACASA-N 1 2 251.330 1.686 50 30 CDEALO C=CC[N@H+](CCOC)[C@@H](C)c1nc(C)cc(=O)[nH]1 ZINC000192812571 362691205 /nfs/dbraw/zinc/69/12/05/362691205.db2.gz DRJMRHJNSIHEOI-NSHDSACASA-N 1 2 251.330 1.686 50 30 CDEALO CCN(CC)c1ccc([N+](=O)[O-])cc1/C=[NH+]/NC(N)=S ZINC000015018572 356404221 /nfs/dbraw/zinc/40/42/21/356404221.db2.gz MUMDMNGDXNFQNS-RIYZIHGNSA-N 1 2 295.368 1.608 50 30 CDEALO C=CC[N@@H+]1CCC[C@@H]1C(=O)Nc1cnc2n1CCCC2 ZINC000067954377 356962396 /nfs/dbraw/zinc/96/23/96/356962396.db2.gz UDKOZPMJFGDYCX-GFCCVEGCSA-N 1 2 274.368 1.808 50 30 CDEALO C=CC[N@H+]1CCC[C@@H]1C(=O)Nc1cnc2n1CCCC2 ZINC000067954377 356962398 /nfs/dbraw/zinc/96/23/98/356962398.db2.gz UDKOZPMJFGDYCX-GFCCVEGCSA-N 1 2 274.368 1.808 50 30 CDEALO C[C@@H]1CN(C(=O)C[N@H+](CCC#N)CC2CC2)C[C@H](C)O1 ZINC000096448408 357474638 /nfs/dbraw/zinc/47/46/38/357474638.db2.gz PBHVDVYAAUONKX-BETUJISGSA-N 1 2 279.384 1.248 50 30 CDEALO C[C@@H]1CN(C(=O)C[N@@H+](CCC#N)CC2CC2)C[C@H](C)O1 ZINC000096448408 357474641 /nfs/dbraw/zinc/47/46/41/357474641.db2.gz PBHVDVYAAUONKX-BETUJISGSA-N 1 2 279.384 1.248 50 30 CDEALO Oc1ccccc1CN=Nc1ccc(-n2cc[nH+]c2)nn1 ZINC000003893564 371103733 /nfs/dbraw/zinc/10/37/33/371103733.db2.gz FZCZJJLOLSFUHF-CXUHLZMHSA-N 1 2 280.291 1.814 50 30 CDEALO C[C@@H](C(=O)Nc1ccc(C#N)cc1)[N@H+]1C[C@@H](C)O[C@@H](C)C1 ZINC000013163723 374658731 /nfs/dbraw/zinc/65/87/31/374658731.db2.gz OOZZZEMBFUTHGX-XQQFMLRXSA-N 1 2 287.363 1.994 50 30 CDEALO C[C@@H](C(=O)Nc1ccc(C#N)cc1)[N@@H+]1C[C@@H](C)O[C@@H](C)C1 ZINC000013163723 374658741 /nfs/dbraw/zinc/65/87/41/374658741.db2.gz OOZZZEMBFUTHGX-XQQFMLRXSA-N 1 2 287.363 1.994 50 30 CDEALO CCN(CC)c1ccc(C=[NH+]NC(N)=S)c(O)c1 ZINC000242750656 376021012 /nfs/dbraw/zinc/02/10/12/376021012.db2.gz ZUOLKXPUIOKBRZ-UHFFFAOYSA-N 1 2 266.370 1.406 50 30 CDEALO C=CC[C@@H](CC)NC(=O)NCC1([NH+]2CCOCC2)CC1 ZINC000252498848 131135243 /nfs/dbraw/zinc/13/52/43/131135243.db2.gz RNMDAMKIIGXAAT-CYBMUJFWSA-N 1 2 281.400 1.505 50 30 CDEALO N#Cc1cccc(C[N@H+]2Cc3ccccc3C[C@H]2C(N)=O)c1 ZINC000014124942 260078634 /nfs/dbraw/zinc/07/86/34/260078634.db2.gz LKGKMSWTGTXECI-KRWDZBQOSA-N 1 2 291.354 1.970 50 30 CDEALO N#Cc1cccc(C[N@@H+]2Cc3ccccc3C[C@H]2C(N)=O)c1 ZINC000014124942 260078635 /nfs/dbraw/zinc/07/86/35/260078635.db2.gz LKGKMSWTGTXECI-KRWDZBQOSA-N 1 2 291.354 1.970 50 30 CDEALO C=C(C)C[NH+]1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000055558767 518603256 /nfs/dbraw/zinc/60/32/56/518603256.db2.gz DFODKKCKRAAEEM-UHFFFAOYSA-N 1 2 289.335 1.929 50 30 CDEALO CC(C)Cn1cc(C[NH+]2CCOCC2)cc(C#N)c1=O ZINC000408518588 528709219 /nfs/dbraw/zinc/70/92/19/528709219.db2.gz PCMAACGGYMAEOA-UHFFFAOYSA-N 1 2 275.352 1.208 50 30 CDEALO Cc1[nH]c(=O)c(C#N)cc1C(=O)Nc1c[nH+]c2n1CCCC2 ZINC000067606049 374421743 /nfs/dbraw/zinc/42/17/43/374421743.db2.gz WRZRWKZLWFCVRN-UHFFFAOYSA-N 1 2 297.318 1.752 50 30 CDEALO N#CCN(CC#N)C(=O)/C=C\c1ccc(-n2cc[nH+]c2)cc1 ZINC000096294980 256774140 /nfs/dbraw/zinc/77/41/40/256774140.db2.gz FZKHVFWASSWDDW-UTCJRWHESA-N 1 2 291.314 1.761 50 30 CDEALO C=CC[NH+]1CCN(C(=O)Cc2cccc(C)c2)CC1 ZINC000020408055 390408718 /nfs/dbraw/zinc/40/87/18/390408718.db2.gz VKJRIKBHSCBBKQ-UHFFFAOYSA-N 1 2 258.365 1.868 50 30 CDEALO [NH2+]=C(NOC(=O)c1ccc2c(c1)OCO2)c1cccnc1 ZINC000018161869 260111984 /nfs/dbraw/zinc/11/19/84/260111984.db2.gz HSWJEYLHEJYILV-UHFFFAOYSA-N 1 2 285.259 1.288 50 30 CDEALO [NH2+]=C(NOC(=O)c1cccc(F)c1)c1ccncc1 ZINC000018122601 365996546 /nfs/dbraw/zinc/99/65/46/365996546.db2.gz CSQCAHAKYMFXRK-UHFFFAOYSA-N 1 2 259.240 1.698 50 30 CDEALO Cc1cc(CNc2[nH+]cnc3c2cnn3CCC#N)on1 ZINC000097200376 358032008 /nfs/dbraw/zinc/03/20/08/358032008.db2.gz GADNPBINGSZDKY-UHFFFAOYSA-N 1 2 283.295 1.649 50 30 CDEALO C=C(C)CN(CC)C(=O)C[N@@H+]1C[C@H](C)OC[C@H]1C ZINC000248216607 360460988 /nfs/dbraw/zinc/46/09/88/360460988.db2.gz GJQYUCKWVVQIDB-OLZOCXBDSA-N 1 2 254.374 1.520 50 30 CDEALO C=C(C)CN(CC)C(=O)C[N@H+]1C[C@H](C)OC[C@H]1C ZINC000248216607 360460993 /nfs/dbraw/zinc/46/09/93/360460993.db2.gz GJQYUCKWVVQIDB-OLZOCXBDSA-N 1 2 254.374 1.520 50 30 CDEALO CCOC(=O)C[N@@H+]1CCCN(c2cccc(C#N)n2)CC1 ZINC000253406120 373696482 /nfs/dbraw/zinc/69/64/82/373696482.db2.gz WBMWGDGRQJEMKH-UHFFFAOYSA-N 1 2 288.351 1.028 50 30 CDEALO CCOC(=O)C[N@H+]1CCCN(c2cccc(C#N)n2)CC1 ZINC000253406120 373696488 /nfs/dbraw/zinc/69/64/88/373696488.db2.gz WBMWGDGRQJEMKH-UHFFFAOYSA-N 1 2 288.351 1.028 50 30 CDEALO CCOc1ccccc1OCC#CC[NH+]1CCOCC1 ZINC000016623383 377846296 /nfs/dbraw/zinc/84/62/96/377846296.db2.gz GIUSOBREAPMKOL-UHFFFAOYSA-N 1 2 275.348 1.800 50 30 CDEALO CN(Cc1[nH]cc[nH+]1)C(=O)c1ccc(C#CC(C)(C)O)cc1 ZINC000065527929 378534861 /nfs/dbraw/zinc/53/48/61/378534861.db2.gz FGESUSLCGFQLSP-UHFFFAOYSA-N 1 2 297.358 1.804 50 30 CDEALO C[C@@H](c1cccc(C#N)c1)[N@H+](C)Cc1cn(C)nn1 ZINC000425365561 393020727 /nfs/dbraw/zinc/02/07/27/393020727.db2.gz LRNVMOBEVFDRRZ-NSHDSACASA-N 1 2 255.325 1.880 50 30 CDEALO C[C@@H](c1cccc(C#N)c1)[N@@H+](C)Cc1cn(C)nn1 ZINC000425365561 393020732 /nfs/dbraw/zinc/02/07/32/393020732.db2.gz LRNVMOBEVFDRRZ-NSHDSACASA-N 1 2 255.325 1.880 50 30 CDEALO [NH2+]=C(CN1CCCC1=O)NOC(=O)c1ccccc1Cl ZINC000003899139 230367865 /nfs/dbraw/zinc/36/78/65/230367865.db2.gz GGAVKHLSNMNBFF-UHFFFAOYSA-N 1 2 295.726 1.391 50 30 CDEALO N/C(=[NH+]/O)c1cccn1Cc1ccccc1[N+](=O)[O-] ZINC000013132699 356338297 /nfs/dbraw/zinc/33/82/97/356338297.db2.gz BGJRMSFFQMWARR-UHFFFAOYSA-N 1 2 260.253 1.539 50 30 CDEALO CC(=O)c1cnc2c(C#N)cnn2c1C=C[NH+](C)C ZINC000049772144 364839905 /nfs/dbraw/zinc/83/99/05/364839905.db2.gz RXHMVARXJUQXDK-SNAWJCMRSA-N 1 2 255.281 1.336 50 30 CDEALO CN(C(=O)CO[NH+]=C(N)c1ccccc1)c1ccccc1 ZINC000028774853 256875208 /nfs/dbraw/zinc/87/52/08/256875208.db2.gz HHNPYIDFHZDWOS-UHFFFAOYSA-N 1 2 283.331 1.987 50 30 CDEALO C#CCNC(=O)C[N@@H+](C)Cc1ccc(F)cc1F ZINC000025052685 391332845 /nfs/dbraw/zinc/33/28/45/391332845.db2.gz PTIPAWIGIZOFIZ-UHFFFAOYSA-N 1 2 252.264 1.146 50 30 CDEALO C#CCNC(=O)C[N@H+](C)Cc1ccc(F)cc1F ZINC000025052685 391332850 /nfs/dbraw/zinc/33/28/50/391332850.db2.gz PTIPAWIGIZOFIZ-UHFFFAOYSA-N 1 2 252.264 1.146 50 30 CDEALO CC(=O)O[C@@](C)(C#CC[NH+]1CCOCC1)C(C)C ZINC000020458860 171208691 /nfs/dbraw/zinc/20/86/91/171208691.db2.gz KBGIOTMBOYXFAW-AWEZNQCLSA-N 1 2 253.342 1.300 50 30 CDEALO C=CC[NH+](C[C@@H](O)C(F)(F)F)C[C@@H](O)C(F)(F)F ZINC000036382177 172627861 /nfs/dbraw/zinc/62/78/61/172627861.db2.gz SNLYGIQVHQRXCK-RNFRBKRXSA-N 1 2 281.196 1.321 50 30 CDEALO CC(C)(C)OC(=O)NC[C@H]1CCC[C@H]1[NH2+]CC#N ZINC000191911751 534891522 /nfs/dbraw/zinc/89/15/22/534891522.db2.gz RGGGJYFVOVPJBQ-GHMZBOCLSA-N 1 2 253.346 1.793 50 30 CDEALO C#CCCN1CC[NH+](Cc2cccc(OC)c2)CC1 ZINC000127379257 187301099 /nfs/dbraw/zinc/30/10/99/187301099.db2.gz AZXTUYHURJHUMO-UHFFFAOYSA-N 1 2 258.365 1.836 50 30 CDEALO C=CCNC(=O)C[N@@H+](C)[C@@H](C)c1cccc([N+](=O)[O-])c1 ZINC000016695264 361436144 /nfs/dbraw/zinc/43/61/44/361436144.db2.gz KYCIQVABRJPYOV-NSHDSACASA-N 1 2 277.324 1.890 50 30 CDEALO C=CCNC(=O)C[N@H+](C)[C@@H](C)c1cccc([N+](=O)[O-])c1 ZINC000016695264 361436146 /nfs/dbraw/zinc/43/61/46/361436146.db2.gz KYCIQVABRJPYOV-NSHDSACASA-N 1 2 277.324 1.890 50 30 CDEALO N#Cc1cccc(C[NH+]2CCN(C(=O)C3CC3)CC2)c1 ZINC000012905164 374608221 /nfs/dbraw/zinc/60/82/21/374608221.db2.gz LINYORXKGXJFOU-UHFFFAOYSA-N 1 2 269.348 1.612 50 30 CDEALO CNC(=S)N[NH+]=C(C)c1ccc(N2CCOCC2)cc1 ZINC000254494600 375042597 /nfs/dbraw/zinc/04/25/97/375042597.db2.gz WMVBVNPRMFBNND-UHFFFAOYSA-N 1 2 292.408 1.341 50 30 CDEALO COCCN(C)c1ccc(/C=C2\Cn3ccnc3C2=O)c[nH+]1 ZINC000606445480 375825787 /nfs/dbraw/zinc/82/57/87/375825787.db2.gz CXNVHHOUFJWAFR-UKTHLTGXSA-N 1 2 298.346 1.641 50 30 CDEALO [NH2+]=C(NOC(=O)c1cccc([N+](=O)[O-])c1)c1cccnc1 ZINC000013139984 393103267 /nfs/dbraw/zinc/10/32/67/393103267.db2.gz BXAKWSCCJKJEGP-UHFFFAOYSA-N 1 2 286.247 1.467 50 30 CDEALO COc1c2c(cc3c1[C@@H](C#C[C@@H](C)O)[N@H+](C)CC3)OCO2 ZINC000020112240 286188559 /nfs/dbraw/zinc/18/85/59/286188559.db2.gz DBTOSWJNZNWOMZ-ZYHUDNBSSA-N 1 2 289.331 1.337 50 30 biogenic CDEALO COc1c2c(cc3c1[C@@H](C#C[C@@H](C)O)[N@@H+](C)CC3)OCO2 ZINC000020112240 286188560 /nfs/dbraw/zinc/18/85/60/286188560.db2.gz DBTOSWJNZNWOMZ-ZYHUDNBSSA-N 1 2 289.331 1.337 50 30 biogenic CDEALO CC(C)C(=O)N1CC[NH+](Cc2ccc(C#N)cc2)CC1 ZINC000013017576 170528794 /nfs/dbraw/zinc/52/87/94/170528794.db2.gz BFAYBFXHXCLTQQ-UHFFFAOYSA-N 1 2 271.364 1.858 50 30 CDEALO CC(C)Cn1c[nH+]cc1CNC(=O)N1CCC[C@H](C#N)C1 ZINC000534583245 328312593 /nfs/dbraw/zinc/31/25/93/328312593.db2.gz PIDXAPJOHUHDHH-CYBMUJFWSA-N 1 2 289.383 1.984 50 30 CDEALO C[C@H]1C[C@H]1C(=O)N1CC[NH+](Cc2ccc(C#N)cc2)CC1 ZINC000017843353 349317721 /nfs/dbraw/zinc/31/77/21/349317721.db2.gz JZDLUGHTWJFKIW-XJKSGUPXSA-N 1 2 283.375 1.858 50 30 CDEALO CC(NCCc1c[nH]c[nH+]1)=C1C(=O)c2ccccc2C1=O ZINC000100432725 358830210 /nfs/dbraw/zinc/83/02/10/358830210.db2.gz GKLZRKLYTXRAQK-UHFFFAOYSA-N 1 2 281.315 1.895 50 30 CDEALO CC(NCCc1c[nH+]c[nH]1)=C1C(=O)c2ccccc2C1=O ZINC000100432725 358830212 /nfs/dbraw/zinc/83/02/12/358830212.db2.gz GKLZRKLYTXRAQK-UHFFFAOYSA-N 1 2 281.315 1.895 50 30 CDEALO CC#CC[NH2+][C@@](C)(C(N)=O)c1cccc(Cl)c1 ZINC000089914019 360193194 /nfs/dbraw/zinc/19/31/94/360193194.db2.gz GTJMGTCZPAIBGJ-CYBMUJFWSA-N 1 2 250.729 1.653 50 30 CDEALO N#Cc1cc(Cl)ccc1NC[C@H](O)C[NH+]1CCOCC1 ZINC000095971851 375044578 /nfs/dbraw/zinc/04/45/78/375044578.db2.gz APJACDKKWJSOQM-ZDUSSCGKSA-N 1 2 295.770 1.317 50 30 CDEALO N#Cc1ccccc1CN1CC([NH+]2CCOCC2)C1 ZINC000215746045 375288846 /nfs/dbraw/zinc/28/88/46/375288846.db2.gz VTNIWEKMZNYOQK-UHFFFAOYSA-N 1 2 257.337 1.075 50 30 CDEALO Cc1ccc(OCC(=O)ONC(=[NH2+])c2ccncc2)cc1 ZINC000004281366 375954469 /nfs/dbraw/zinc/95/44/69/375954469.db2.gz RFYHWGNPTYCAET-UHFFFAOYSA-N 1 2 285.303 1.633 50 30 CDEALO CC(C)(C)OC(=O)N[C@@H]1CCC[N@H+](CCC#N)C1 ZINC000038213145 391217147 /nfs/dbraw/zinc/21/71/47/391217147.db2.gz FDUYVOXLOKDFGZ-LLVKDONJSA-N 1 2 253.346 1.889 50 30 CDEALO CC(C)(C)OC(=O)N[C@@H]1CCC[N@@H+](CCC#N)C1 ZINC000038213145 391217149 /nfs/dbraw/zinc/21/71/49/391217149.db2.gz FDUYVOXLOKDFGZ-LLVKDONJSA-N 1 2 253.346 1.889 50 30 CDEALO N#CCC(=O)N1CC[NH+](Cc2cccc(C#N)c2)CC1 ZINC000565165821 328067775 /nfs/dbraw/zinc/06/77/75/328067775.db2.gz SGYFNTWOSWQODH-UHFFFAOYSA-N 1 2 268.320 1.116 50 30 CDEALO C[N@H+](CC(=O)N[C@@](C)(C#N)C1CC1)Cc1ccco1 ZINC000007018428 522493234 /nfs/dbraw/zinc/49/32/34/522493234.db2.gz ITSCVBFDJDBNBB-AWEZNQCLSA-N 1 2 261.325 1.520 50 30 CDEALO C[N@@H+](CC(=O)N[C@@](C)(C#N)C1CC1)Cc1ccco1 ZINC000007018428 522493245 /nfs/dbraw/zinc/49/32/45/522493245.db2.gz ITSCVBFDJDBNBB-AWEZNQCLSA-N 1 2 261.325 1.520 50 30 CDEALO CC[C@H](CC#N)[NH2+][C@H]1CN(C(=O)OC(C)(C)C)[C@H]1COC ZINC000585090403 930925427 /nfs/dbraw/zinc/92/54/27/930925427.db2.gz KPXKESNMYFFRPA-AGIUHOORSA-N 1 2 297.399 1.903 50 30 CDEALO Cn1nnc([C@@H](O)C/[NH+]=C/c2c(O)ccc3ccccc32)n1 ZINC000001030164 342474032 /nfs/dbraw/zinc/47/40/32/342474032.db2.gz AFZOMYRMCJUWLE-BRSWLGOBSA-N 1 2 297.318 1.221 50 30 CDEALO C[C@@H]([NH3+])C(=O)Nc1nc(-c2ccc3c(c2)CCC3)n[nH]1 ZINC000095996137 185060744 /nfs/dbraw/zinc/06/07/44/185060744.db2.gz LRRQKJVJVBBRRE-MRVPVSSYSA-N 1 2 271.324 1.896 50 30 CDEALO O=C(NCC[NH+]1CCCCC1)/C(=N\O)c1ccccc1 ZINC000000206583 359309593 /nfs/dbraw/zinc/30/95/93/359309593.db2.gz WEEKIZSFCZYNOF-VKAVYKQESA-N 1 2 275.352 1.467 50 30 CDEALO N#C[C@@H]1CCCN(C(=O)NCc2c[nH+]c3ccccn23)C1 ZINC000426473712 360674146 /nfs/dbraw/zinc/67/41/46/360674146.db2.gz WRUXUPOESBSTEG-LBPRGKRZSA-N 1 2 283.335 1.779 50 30 CDEALO C=CCOc1ccccc1C[N@@H+]1CCN(C)C(=O)[C@H]1C ZINC000065381377 378508602 /nfs/dbraw/zinc/50/86/02/378508602.db2.gz PKTVDEDSVAXETP-CYBMUJFWSA-N 1 2 274.364 1.914 50 30 CDEALO C=CCOc1ccccc1C[N@H+]1CCN(C)C(=O)[C@H]1C ZINC000065381377 378508608 /nfs/dbraw/zinc/50/86/08/378508608.db2.gz PKTVDEDSVAXETP-CYBMUJFWSA-N 1 2 274.364 1.914 50 30 CDEALO CCc1nnc(N[NH+]=Cc2ccc(N(C)C)cc2)n1N ZINC000006395416 170197916 /nfs/dbraw/zinc/19/79/16/170197916.db2.gz IDYWPIFUFVLKOW-OQLLNIDSSA-N 1 2 273.344 1.066 50 30 CDEALO C#CC[NH+]1CCN(CC(=O)Nc2cccc(F)c2)CC1 ZINC000022785827 171398649 /nfs/dbraw/zinc/39/86/49/171398649.db2.gz XHJCYDILPKRADJ-UHFFFAOYSA-N 1 2 275.327 1.665 50 30 CDEALO C[N@H+](CCOc1ccc(C#N)cc1)[C@H]1CCS(=O)(=O)C1 ZINC000035179244 172032847 /nfs/dbraw/zinc/03/28/47/172032847.db2.gz IVOLYGZVXOKRCI-ZDUSSCGKSA-N 1 2 294.376 1.056 50 30 CDEALO C[N@@H+](CCOc1ccc(C#N)cc1)[C@H]1CCS(=O)(=O)C1 ZINC000035179244 172032849 /nfs/dbraw/zinc/03/28/49/172032849.db2.gz IVOLYGZVXOKRCI-ZDUSSCGKSA-N 1 2 294.376 1.056 50 30 CDEALO N#Cc1ccc(C(=O)Nc2c[nH+]c3n2CCCC3)cn1 ZINC000067867209 175798182 /nfs/dbraw/zinc/79/81/82/175798182.db2.gz RJLZNMGJQUASDQ-UHFFFAOYSA-N 1 2 267.292 1.738 50 30 CDEALO N#Cc1cccc(C(=O)Nc2cc(-n3cc[nH+]c3)ncn2)c1 ZINC000096097997 185096881 /nfs/dbraw/zinc/09/68/81/185096881.db2.gz POIBZRGOFBKXBU-UHFFFAOYSA-N 1 2 290.286 1.786 50 30 CDEALO Cc1cnc(N[NH+]=Cc2ccc(N(C)C)cc2)[nH]c1=O ZINC000003902019 356012975 /nfs/dbraw/zinc/01/29/75/356012975.db2.gz FNMWTQWJVKAEAA-CXUHLZMHSA-N 1 2 271.324 1.590 50 30 CDEALO CC(C)(CNc1ccnc(C#N)c1)[NH+]1CCS(=O)CC1 ZINC000287195493 358172936 /nfs/dbraw/zinc/17/29/36/358172936.db2.gz HKVJVXFJFDYELR-UHFFFAOYSA-N 1 2 292.408 1.208 50 30 CDEALO C=C(C)CNC(=O)N1CC[NH+](Cc2ccc(C#N)cc2)CC1 ZINC000275048387 359526761 /nfs/dbraw/zinc/52/67/61/359526761.db2.gz VAVNDVNGJLTYMT-UHFFFAOYSA-N 1 2 298.390 1.962 50 30 CDEALO C=C(Br)C[NH2+][C@](C)(C(N)=O)c1ccccc1 ZINC000178525565 189123541 /nfs/dbraw/zinc/12/35/41/189123541.db2.gz KXIUKXYXYFCJLV-LBPRGKRZSA-N 1 2 283.169 1.885 50 30 CDEALO NC(=[NH2+])NS(=O)(=O)c1ccc(N=Cc2ccco2)cc1 ZINC000252678021 372213791 /nfs/dbraw/zinc/21/37/91/372213791.db2.gz CJWKWXURUGJIHR-UHFFFAOYSA-N 1 2 292.320 1.202 50 30 CDEALO N#Cc1c(Nc2ccccc2)c(C=[NH+]N)c[nH]c1=O ZINC000253531948 373885672 /nfs/dbraw/zinc/88/56/72/373885672.db2.gz SRBWELGEIXBGBE-UHFFFAOYSA-N 1 2 253.265 1.695 50 30 CDEALO CCn1c(O)c(C[NH+]2CCCCC2)c(C)c(C#N)c1=O ZINC000019809975 374797908 /nfs/dbraw/zinc/79/79/08/374797908.db2.gz MAMBWRDKCVFXDH-UHFFFAOYSA-N 1 2 275.352 1.740 50 30 CDEALO CC[N@@H+]1CCN2c3ccccc3CC(C#N)(C#N)[C@H]2C1 ZINC000245318996 378069546 /nfs/dbraw/zinc/06/95/46/378069546.db2.gz YYRGLYOMKYXHDZ-OAHLLOKOSA-N 1 2 266.348 1.787 50 30 CDEALO CC[N@H+]1CCN2c3ccccc3CC(C#N)(C#N)[C@H]2C1 ZINC000245318996 378069550 /nfs/dbraw/zinc/06/95/50/378069550.db2.gz YYRGLYOMKYXHDZ-OAHLLOKOSA-N 1 2 266.348 1.787 50 30 CDEALO C[C@H](C[S@@](C)=O)[N@H+](C)Cc1cc(F)ccc1C#N ZINC000097161742 390802867 /nfs/dbraw/zinc/80/28/67/390802867.db2.gz MEFNTDLELFITDU-MGNBDDOMSA-N 1 2 268.357 1.896 50 30 CDEALO C[C@H](C[S@@](C)=O)[N@@H+](C)Cc1cc(F)ccc1C#N ZINC000097161742 390802869 /nfs/dbraw/zinc/80/28/69/390802869.db2.gz MEFNTDLELFITDU-MGNBDDOMSA-N 1 2 268.357 1.896 50 30 CDEALO CCOc1ccc(NC(=S)NN2CC[NH+](C)CC2)cc1 ZINC000008684170 170345384 /nfs/dbraw/zinc/34/53/84/170345384.db2.gz YDYARPPTJXILQI-UHFFFAOYSA-N 1 2 294.424 1.945 50 30 CDEALO CN1C[C@@]2(CCC[N@H+](Cc3ccccc3C#N)C2)OC1=O ZINC000072171724 176333088 /nfs/dbraw/zinc/33/30/88/176333088.db2.gz IEHMNGVHRYJLDG-MRXNPFEDSA-N 1 2 285.347 1.975 50 30 CDEALO CN1C[C@@]2(CCC[N@@H+](Cc3ccccc3C#N)C2)OC1=O ZINC000072171724 176333089 /nfs/dbraw/zinc/33/30/89/176333089.db2.gz IEHMNGVHRYJLDG-MRXNPFEDSA-N 1 2 285.347 1.975 50 30 CDEALO CCc1ccc(OCC(=O)ONC(=[NH2+])c2cccnc2)cc1 ZINC000018161704 260112221 /nfs/dbraw/zinc/11/22/21/260112221.db2.gz AMLASYVMHLFSQE-UHFFFAOYSA-N 1 2 299.330 1.887 50 30 CDEALO CC(C)(C)[N@H+](CC(N)=O)Cc1ccc(F)cc1C#N ZINC000096474595 278338991 /nfs/dbraw/zinc/33/89/91/278338991.db2.gz IAFWWSVNWXUFRT-UHFFFAOYSA-N 1 2 263.316 1.783 50 30 CDEALO CC(C)(C)[N@@H+](CC(N)=O)Cc1ccc(F)cc1C#N ZINC000096474595 278338992 /nfs/dbraw/zinc/33/89/92/278338992.db2.gz IAFWWSVNWXUFRT-UHFFFAOYSA-N 1 2 263.316 1.783 50 30 CDEALO C[C@H](c1ccccn1)[NH+]1CCN(C(=O)C(C)(C)C#N)CC1 ZINC000097142482 567904959 /nfs/dbraw/zinc/90/49/59/567904959.db2.gz QZRFBLQIJMDBTP-CYBMUJFWSA-N 1 2 286.379 1.837 50 30 CDEALO C[C@H](c1ccccn1)[N@H+](C)CC(=O)N[C@@](C)(C#N)C1CC1 ZINC000097022600 230386648 /nfs/dbraw/zinc/38/66/48/230386648.db2.gz FWPSHEKRYAWFPA-WBMJQRKESA-N 1 2 286.379 1.883 50 30 CDEALO C[C@H](c1ccccn1)[N@@H+](C)CC(=O)N[C@@](C)(C#N)C1CC1 ZINC000097022600 230386649 /nfs/dbraw/zinc/38/66/49/230386649.db2.gz FWPSHEKRYAWFPA-WBMJQRKESA-N 1 2 286.379 1.883 50 30 CDEALO N#Cc1c(Nc2ccccc2)c(/C=[NH+]/N)c[nH]c1=O ZINC000000074803 355884633 /nfs/dbraw/zinc/88/46/33/355884633.db2.gz SRBWELGEIXBGBE-CAOOACKPSA-N 1 2 253.265 1.283 50 30 CDEALO N/C(C[NH+]1CCN(c2cccc(Cl)c2)CC1)=N\O ZINC000014808014 356397404 /nfs/dbraw/zinc/39/74/04/356397404.db2.gz MRAAMUBGIXIHFJ-UHFFFAOYSA-N 1 2 268.748 1.208 50 30 CDEALO Cc1cc(NN=Cc2ccco2)nc(N2CCOCC2)[nH+]1 ZINC000252616101 368768697 /nfs/dbraw/zinc/76/86/97/368768697.db2.gz JWZCPHBWXROICN-UHFFFAOYSA-N 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/nfs/dbraw/zinc/82/44/41/375824441.db2.gz UIPXKIBGHYSVOT-UHFFFAOYSA-N 1 2 285.351 1.896 50 30 CDEALO COC(=O)[C@H]1C[C@H]2C(=O)C=C(c3ccccc3)[C@@H]1[N@H+]2C ZINC000036030376 390409876 /nfs/dbraw/zinc/40/98/76/390409876.db2.gz MYQZFIKTBOCPPO-YDHLFZDLSA-N 1 2 271.316 1.515 50 30 CDEALO COC(=O)[C@H]1C[C@H]2C(=O)C=C(c3ccccc3)[C@@H]1[N@@H+]2C ZINC000036030376 390409879 /nfs/dbraw/zinc/40/98/79/390409879.db2.gz MYQZFIKTBOCPPO-YDHLFZDLSA-N 1 2 271.316 1.515 50 30 CDEALO C=CCOc1ccccc1OCC[NH+]1CCOCC1 ZINC000020653462 171268687 /nfs/dbraw/zinc/26/86/87/171268687.db2.gz RZJYFPAOGMDAQO-UHFFFAOYSA-N 1 2 263.337 1.962 50 30 CDEALO N#Cc1ncn(Cc2[nH+]ccn2Cc2ccccc2)c1C#N ZINC000097235251 323207884 /nfs/dbraw/zinc/20/78/84/323207884.db2.gz TTXSIGJRZJHHBE-UHFFFAOYSA-N 1 2 288.314 1.920 50 30 CDEALO CN(C(=O)OC(C)(C)C)[C@@H]1CC[N@H+](CCC#N)C1 ZINC000096455383 357476257 /nfs/dbraw/zinc/47/62/57/357476257.db2.gz RQYDSJJFQDQKOR-LLVKDONJSA-N 1 2 253.346 1.841 50 30 CDEALO CN(C(=O)OC(C)(C)C)[C@@H]1CC[N@@H+](CCC#N)C1 ZINC000096455383 357476262 /nfs/dbraw/zinc/47/62/62/357476262.db2.gz RQYDSJJFQDQKOR-LLVKDONJSA-N 1 2 253.346 1.841 50 30 CDEALO C#CC[NH+]1CCN(Cc2ccccc2[N+](=O)[O-])CC1 ZINC000089945245 366975886 /nfs/dbraw/zinc/97/58/86/366975886.db2.gz WYTNLCJVEWEWPF-UHFFFAOYSA-N 1 2 259.309 1.346 50 30 CDEALO C#CCN1CC[NH+](Cc2ccccc2[N+](=O)[O-])CC1 ZINC000089945245 366975893 /nfs/dbraw/zinc/97/58/93/366975893.db2.gz WYTNLCJVEWEWPF-UHFFFAOYSA-N 1 2 259.309 1.346 50 30 CDEALO N#Cc1ccccc1C[NH+]1CCN(c2cnccn2)CC1 ZINC000027633458 373798661 /nfs/dbraw/zinc/79/86/61/373798661.db2.gz JOFFDPKYLKJVEO-UHFFFAOYSA-N 1 2 279.347 1.670 50 30 CDEALO C#CC[NH+]1CCN(CC(=O)Nc2cccc(C)c2C)CC1 ZINC000095357407 374890082 /nfs/dbraw/zinc/89/00/82/374890082.db2.gz WJMOVRSOIXUZMX-UHFFFAOYSA-N 1 2 285.391 1.493 50 30 CDEALO N#Cc1ccccc1N1CC[NH+](C[C@@H](O)C(F)(F)F)CC1 ZINC000181671145 391408606 /nfs/dbraw/zinc/40/86/06/391408606.db2.gz LQJFJJOSKBYOJS-CYBMUJFWSA-N 1 2 299.296 1.603 50 30 CDEALO C[NH+](C)Cc1nc(C(C)(C)NC(=O)c2csnn2)no1 ZINC000330405510 391416775 /nfs/dbraw/zinc/41/67/75/391416775.db2.gz HTHLGKSZUGXEIR-UHFFFAOYSA-N 1 2 296.356 1.223 50 30 CDEALO C=CC[N@H+](Cc1nc(-c2ccccc2)no1)C[C@H](O)CO ZINC000055383643 518799348 /nfs/dbraw/zinc/79/93/48/518799348.db2.gz UNSSQLNRVJFUOK-ZDUSSCGKSA-N 1 2 289.335 1.078 50 30 CDEALO C=CC[N@@H+](Cc1nc(-c2ccccc2)no1)C[C@H](O)CO ZINC000055383643 518799353 /nfs/dbraw/zinc/79/93/53/518799353.db2.gz UNSSQLNRVJFUOK-ZDUSSCGKSA-N 1 2 289.335 1.078 50 30 CDEALO C#CC[NH+]1CCN(C(=O)[C@@H]2CSc3ccccc32)CC1 ZINC000083812587 539085883 /nfs/dbraw/zinc/08/58/83/539085883.db2.gz ZCORBTATBMDJAX-CQSZACIVSA-N 1 2 286.400 1.653 50 30 CDEALO Cc1nnc(NCCNc2cccc[nH+]2)c(C#N)c1C ZINC000024054404 359580527 /nfs/dbraw/zinc/58/05/27/359580527.db2.gz RCWRMDARPMXHPB-UHFFFAOYSA-N 1 2 268.324 1.884 50 30 CDEALO C=C(C)[C@](C)(C#CC[NH+]1CCOCC1)OC(C)=O ZINC000019830982 364082473 /nfs/dbraw/zinc/08/24/73/364082473.db2.gz RULAASZXJNRMQJ-AWEZNQCLSA-N 1 2 251.326 1.220 50 30 CDEALO COC(=O)[C@@H]1C[N@@H+]([C@H](C)c2ccc(C#N)cc2)C[C@@H](C)O1 ZINC000107519740 373826666 /nfs/dbraw/zinc/82/66/66/373826666.db2.gz FGOFVLDOQGBCPG-JMSVASOKSA-N 1 2 288.347 1.882 50 30 CDEALO COC(=O)[C@@H]1C[N@H+]([C@H](C)c2ccc(C#N)cc2)C[C@@H](C)O1 ZINC000107519740 373826674 /nfs/dbraw/zinc/82/66/74/373826674.db2.gz FGOFVLDOQGBCPG-JMSVASOKSA-N 1 2 288.347 1.882 50 30 CDEALO Cc1cc(Nc2cnn(CCO)c2)c(C#N)c(C)[nH+]1 ZINC000095430786 374932372 /nfs/dbraw/zinc/93/23/72/374932372.db2.gz JGTXFRXGXUYOKB-UHFFFAOYSA-N 1 2 257.297 1.503 50 30 CDEALO CCN(CC)c1ccc(C=[NH+]NC(=S)NC)c(O)c1 ZINC000254818455 375584929 /nfs/dbraw/zinc/58/49/29/375584929.db2.gz JKINYHZVWPTNHP-UHFFFAOYSA-N 1 2 280.397 1.666 50 30 CDEALO CC(C)(C(=O)NCC[C@H]1CCOC1)[NH+]1CCOCC1 ZINC000328690246 375822779 /nfs/dbraw/zinc/82/27/79/375822779.db2.gz QUGWSQHJKUXJGT-LBPRGKRZSA-N 1 2 270.373 1.480 50 30 CDEALO NC(=S)N/[NH+]=C(\c1ccccc1)c1ccccc1N ZINC000004775279 184532144 /nfs/dbraw/zinc/53/21/44/184532144.db2.gz XQOBSDQOAOJSGJ-GHRIWEEISA-N 1 2 270.361 1.854 50 30 CDEALO C#CCNC(=O)CCNc1cc[nH+]c(C(C)(C)C)n1 ZINC000095407793 184969680 /nfs/dbraw/zinc/96/96/80/184969680.db2.gz UUJLIQVRBZXXRR-UHFFFAOYSA-N 1 2 260.341 1.326 50 30 CDEALO N#C[C@H](OC(=O)c1ccc(-n2cc[nH+]c2)cc1)[C@H]1CCOC1 ZINC000096013302 185065854 /nfs/dbraw/zinc/06/58/54/185065854.db2.gz FGPYHEUSRBUHGK-ZFWWWQNUSA-N 1 2 297.314 1.958 50 30 CDEALO CN(C)/C=C\C(=O)[C@@H]1C[N@H+](Cc2ccccc2)CCO1 ZINC000216713267 358959717 /nfs/dbraw/zinc/95/97/17/358959717.db2.gz QACTWVQKHSEYLU-QWGSZXSUSA-N 1 2 274.364 1.532 50 30 CDEALO CN(C)/C=C\C(=O)[C@@H]1C[N@@H+](Cc2ccccc2)CCO1 ZINC000216713267 358959720 /nfs/dbraw/zinc/95/97/20/358959720.db2.gz QACTWVQKHSEYLU-QWGSZXSUSA-N 1 2 274.364 1.532 50 30 CDEALO CCC1=NO[C@H](C[NH+]2CCN(c3ccc(C#N)cn3)CC2)C1 ZINC000244795956 377796071 /nfs/dbraw/zinc/79/60/71/377796071.db2.gz RQHGJVMRVOMZBJ-HNNXBMFYSA-N 1 2 299.378 1.630 50 30 CDEALO C=C(C)CC[C@@H](C)[NH2+]CCn1[nH]c(=O)ccc1=O ZINC000065435504 378512593 /nfs/dbraw/zinc/51/25/93/378512593.db2.gz AUCJNPQQNUASRQ-LLVKDONJSA-N 1 2 251.330 1.283 50 30 CDEALO C#CCNC(=O)N1CC[NH+]([C@@H](C)c2ccccn2)CC1 ZINC000097378381 342003213 /nfs/dbraw/zinc/00/32/13/342003213.db2.gz ZKSLBKJOIYBOQB-ZDUSSCGKSA-N 1 2 272.352 1.103 50 30 CDEALO c1cn(/C(=N\OCc2ccccc2)c2ncon2)c[nH+]1 ZINC000022033033 342088931 /nfs/dbraw/zinc/08/89/31/342088931.db2.gz PQHDBBCZLVBCOP-LGMDPLHJSA-N 1 2 269.264 1.693 50 30 CDEALO C[NH+](C)C1=C2CCN(Cc3ccccc3)[C@@H]2[C@@H](C#N)C(=O)N1 ZINC000016133824 342088980 /nfs/dbraw/zinc/08/89/80/342088980.db2.gz LEJSPVPIGCIQMU-CABCVRRESA-N 1 2 296.374 1.304 50 30 CDEALO C[NH+](C)C1=C2CCN(Cc3ccccc3)[C@@H]2C(C#N)C(=O)N1 ZINC000016133824 342088981 /nfs/dbraw/zinc/08/89/81/342088981.db2.gz LEJSPVPIGCIQMU-CABCVRRESA-N 1 2 296.374 1.304 50 30 CDEALO C#CCC[NH+]1CCN(C(=O)c2c(F)ccc(F)c2F)CC1 ZINC000121205525 362121076 /nfs/dbraw/zinc/12/10/76/362121076.db2.gz QDFXMEIQSTYHKP-UHFFFAOYSA-N 1 2 296.292 1.885 50 30 CDEALO C=CCc1cc(C)ccc1OC[C@H](O)C[NH+]1CCOCC1 ZINC000019862680 356814694 /nfs/dbraw/zinc/81/46/94/356814694.db2.gz OAUCYERTCCKDKL-MRXNPFEDSA-N 1 2 291.391 1.795 50 30 CDEALO C=CC[N@@H+]1CCC[C@H]1C(=O)Nc1cnc2n1CCCC2 ZINC000067954379 356962238 /nfs/dbraw/zinc/96/22/38/356962238.db2.gz UDKOZPMJFGDYCX-LBPRGKRZSA-N 1 2 274.368 1.808 50 30 CDEALO C=CC[N@H+]1CCC[C@H]1C(=O)Nc1cnc2n1CCCC2 ZINC000067954379 356962240 /nfs/dbraw/zinc/96/22/40/356962240.db2.gz UDKOZPMJFGDYCX-LBPRGKRZSA-N 1 2 274.368 1.808 50 30 CDEALO C#CCOc1ccc(Cl)cc1C(=O)N1CC[NH+](C)CC1 ZINC000019881228 364083129 /nfs/dbraw/zinc/08/31/29/364083129.db2.gz IAPJNRRKEGVZFX-UHFFFAOYSA-N 1 2 292.766 1.740 50 30 CDEALO Cc1nn(C)c(C)c1C[N@H+](C)Cc1cc(C#N)ccn1 ZINC000299761042 373928934 /nfs/dbraw/zinc/92/89/34/373928934.db2.gz QKOCDUUXDQLLKE-UHFFFAOYSA-N 1 2 269.352 1.936 50 30 CDEALO Cc1nn(C)c(C)c1C[N@@H+](C)Cc1cc(C#N)ccn1 ZINC000299761042 373928940 /nfs/dbraw/zinc/92/89/40/373928940.db2.gz QKOCDUUXDQLLKE-UHFFFAOYSA-N 1 2 269.352 1.936 50 30 CDEALO CC(C)Cn1c[nH+]cc1CNC(=O)c1ccc(C#N)nc1 ZINC000244884452 377798092 /nfs/dbraw/zinc/79/80/92/377798092.db2.gz YMWMYQWUBXDBOH-UHFFFAOYSA-N 1 2 283.335 1.736 50 30 CDEALO C=C(Br)C[N@H+]1CCSC[C@@H]1CC(=O)OC ZINC000095418149 393148455 /nfs/dbraw/zinc/14/84/55/393148455.db2.gz NHQZHHRSKOQOGB-VIFPVBQESA-N 1 2 294.214 1.876 50 30 CDEALO C=C(Br)C[N@@H+]1CCSC[C@@H]1CC(=O)OC ZINC000095418149 393148460 /nfs/dbraw/zinc/14/84/60/393148460.db2.gz NHQZHHRSKOQOGB-VIFPVBQESA-N 1 2 294.214 1.876 50 30 CDEALO Cn1cc[nH+]c1[C@@H](NC(=O)c1cc(C#N)c[nH]1)C1CC1 ZINC000353356309 155804411 /nfs/dbraw/zinc/80/44/11/155804411.db2.gz RZPWQEUKVIALEO-LBPRGKRZSA-N 1 2 269.308 1.501 50 30 CDEALO C#CCCC1(CCC(=O)N[C@@H]2C[C@H]2c2c[nH+]cn2C)N=N1 ZINC000952876331 910431623 /nfs/dbraw/zinc/43/16/23/910431623.db2.gz MSNLVBIZPWAQNF-VXGBXAGGSA-N 1 2 285.351 1.748 50 30 CDEALO C[C@H]([NH3+])C(=O)Nc1nc(-c2ccc3c(c2)CCC3)n[nH]1 ZINC000095996136 185060578 /nfs/dbraw/zinc/06/05/78/185060578.db2.gz LRRQKJVJVBBRRE-QMMMGPOBSA-N 1 2 271.324 1.896 50 30 CDEALO Cn1nccc1C[NH+]1CCN(c2ccc(C#N)cn2)CC1 ZINC000179987944 189230887 /nfs/dbraw/zinc/23/08/87/189230887.db2.gz UTLLOQASEAMTST-UHFFFAOYSA-N 1 2 282.351 1.009 50 30 CDEALO C=CCC[C@](C)(C#CC[NH+]1CCOCC1)OC(C)=O ZINC000019595351 364077592 /nfs/dbraw/zinc/07/75/92/364077592.db2.gz FGHOPKUIBOZFDR-OAHLLOKOSA-N 1 2 265.353 1.610 50 30 CDEALO C#CCN1CC[NH+]([C@H](C)c2cccc([N+](=O)[O-])c2)CC1 ZINC000089946464 366975778 /nfs/dbraw/zinc/97/57/78/366975778.db2.gz XEUQQZJSJZSIFV-CYBMUJFWSA-N 1 2 273.336 1.907 50 30 CDEALO C#CC[NH+]1CCN([C@H](C)c2cccc([N+](=O)[O-])c2)CC1 ZINC000089946464 366975782 /nfs/dbraw/zinc/97/57/82/366975782.db2.gz XEUQQZJSJZSIFV-CYBMUJFWSA-N 1 2 273.336 1.907 50 30 CDEALO C=CC[N@H+](CCS(=O)(=O)c1ccc(C#N)cc1)C1CC1 ZINC000095459170 374955913 /nfs/dbraw/zinc/95/59/13/374955913.db2.gz KCCAXHMMURKVGI-UHFFFAOYSA-N 1 2 290.388 1.982 50 30 CDEALO C=CC[N@@H+](CCS(=O)(=O)c1ccc(C#N)cc1)C1CC1 ZINC000095459170 374955920 /nfs/dbraw/zinc/95/59/20/374955920.db2.gz KCCAXHMMURKVGI-UHFFFAOYSA-N 1 2 290.388 1.982 50 30 CDEALO CN(CCCc1[nH+]ccn1C)C(=O)c1ccccc1C#N ZINC000223111932 375721702 /nfs/dbraw/zinc/72/17/02/375721702.db2.gz GLOYORSEJLGOPI-UHFFFAOYSA-N 1 2 282.347 1.997 50 30 CDEALO COc1c2c(cc3c1[C@@H](C#C[C@H](C)O)[N@H+](C)CC3)OCO2 ZINC000034871757 390147258 /nfs/dbraw/zinc/14/72/58/390147258.db2.gz DBTOSWJNZNWOMZ-CMPLNLGQSA-N 1 2 289.331 1.337 50 30 biogenic CDEALO COc1c2c(cc3c1[C@@H](C#C[C@H](C)O)[N@@H+](C)CC3)OCO2 ZINC000034871757 390147260 /nfs/dbraw/zinc/14/72/60/390147260.db2.gz DBTOSWJNZNWOMZ-CMPLNLGQSA-N 1 2 289.331 1.337 50 30 biogenic CDEALO Cc1cc(=O)[nH]c(NC(=[NH2+])N2CCc3ccccc32)n1 ZINC000005129079 170069118 /nfs/dbraw/zinc/06/91/18/170069118.db2.gz LNQABCFSPHLJLK-UHFFFAOYSA-N 1 2 269.308 1.087 50 30 CDEALO Cc1cc(C(=O)ONC(=[NH2+])COc2ccc(C)cc2)no1 ZINC000008536224 170339222 /nfs/dbraw/zinc/33/92/22/170339222.db2.gz DHQPCBKLSWMIQE-UHFFFAOYSA-N 1 2 289.291 1.799 50 30 CDEALO CC(=[NH+]Nc1nc(C)cc(=O)[nH]1)c1ccc(N)cc1 ZINC000008691856 170345920 /nfs/dbraw/zinc/34/59/20/170345920.db2.gz BIKKGLWZIUKTFP-RQZCQDPDSA-N 1 2 257.297 1.909 50 30 CDEALO N#Cc1cccc(C[N@H+]2Cc3ccccc3C[C@@H]2C(N)=O)c1 ZINC000014124945 260078313 /nfs/dbraw/zinc/07/83/13/260078313.db2.gz LKGKMSWTGTXECI-QGZVFWFLSA-N 1 2 291.354 1.970 50 30 CDEALO N#Cc1cccc(C[N@@H+]2Cc3ccccc3C[C@@H]2C(N)=O)c1 ZINC000014124945 260078314 /nfs/dbraw/zinc/07/83/14/260078314.db2.gz LKGKMSWTGTXECI-QGZVFWFLSA-N 1 2 291.354 1.970 50 30 CDEALO COC(=O)[C@H]1C[N@@H+]([C@@H](C)c2ccc(C#N)cc2)C[C@@H](C)O1 ZINC000089496857 359941155 /nfs/dbraw/zinc/94/11/55/359941155.db2.gz FGOFVLDOQGBCPG-TYNCELHUSA-N 1 2 288.347 1.882 50 30 CDEALO COC(=O)[C@H]1C[N@H+]([C@@H](C)c2ccc(C#N)cc2)C[C@@H](C)O1 ZINC000089496857 359941158 /nfs/dbraw/zinc/94/11/58/359941158.db2.gz FGOFVLDOQGBCPG-TYNCELHUSA-N 1 2 288.347 1.882 50 30 CDEALO CN(C)C(=O)[C@H]1CCC[N@@H+]1Cc1ccccc1C#N ZINC000027566177 360264339 /nfs/dbraw/zinc/26/43/39/360264339.db2.gz QQVFHSNSENMRHL-CQSZACIVSA-N 1 2 257.337 1.611 50 30 CDEALO CN(C)C(=O)[C@H]1CCC[N@H+]1Cc1ccccc1C#N ZINC000027566177 360264343 /nfs/dbraw/zinc/26/43/43/360264343.db2.gz QQVFHSNSENMRHL-CQSZACIVSA-N 1 2 257.337 1.611 50 30 CDEALO C#CCN1CC[NH+]([C@H](C)c2ccc(C(=O)OC)o2)CC1 ZINC000089268695 373313189 /nfs/dbraw/zinc/31/31/89/373313189.db2.gz ROUPNUWHQOTHFP-GFCCVEGCSA-N 1 2 276.336 1.378 50 30 CDEALO C#CC[NH+]1CCN([C@H](C)c2ccc(C(=O)OC)o2)CC1 ZINC000089268695 373313198 /nfs/dbraw/zinc/31/31/98/373313198.db2.gz ROUPNUWHQOTHFP-GFCCVEGCSA-N 1 2 276.336 1.378 50 30 CDEALO N#Cc1c(NC(=O)Cn2cc[nH+]c2)sc2c1CCC2 ZINC000009156869 170365223 /nfs/dbraw/zinc/36/52/23/170365223.db2.gz HNOKOCGQCQTRLH-UHFFFAOYSA-N 1 2 272.333 1.944 50 30 CDEALO C[C@@H]1C[N@H+](Cc2ccccc2C#N)C[C@]2(CCOC2)O1 ZINC000280199138 362879675 /nfs/dbraw/zinc/87/96/75/362879675.db2.gz HYIGFHBMTCJWKL-CJNGLKHVSA-N 1 2 272.348 1.938 50 30 CDEALO C[C@@H]1C[N@@H+](Cc2ccccc2C#N)C[C@]2(CCOC2)O1 ZINC000280199138 362879678 /nfs/dbraw/zinc/87/96/78/362879678.db2.gz HYIGFHBMTCJWKL-CJNGLKHVSA-N 1 2 272.348 1.938 50 30 CDEALO COc1cc(C#N)ccc1OCC[NH+]1CCOCC1 ZINC000019833221 356508572 /nfs/dbraw/zinc/50/85/72/356508572.db2.gz UFYNEELUEGXQSD-UHFFFAOYSA-N 1 2 262.309 1.278 50 30 CDEALO C[C@@H]1CN(c2[nH+]cnc3c2cnn3CCC#N)C[C@@H](C)O1 ZINC000097200197 358188522 /nfs/dbraw/zinc/18/85/22/358188522.db2.gz FSYPFWLWQVBCDN-GHMZBOCLSA-N 1 2 286.339 1.354 50 30 CDEALO C=C(Br)CN1CC[NH+]([C@@H](C)COC)CC1 ZINC000089901591 366962256 /nfs/dbraw/zinc/96/22/56/366962256.db2.gz OMINBPDNDUAJSF-NSHDSACASA-N 1 2 277.206 1.548 50 30 CDEALO COCc1[nH+]cc(C)n1CCNC(=O)c1cccc(C#N)c1 ZINC000575554407 369118036 /nfs/dbraw/zinc/11/80/36/369118036.db2.gz BKRLWLCCUSDNEG-UHFFFAOYSA-N 1 2 298.346 1.640 50 30 CDEALO C=CC[N@@H+](C)[C@@H]1CC(=O)N(c2ccc(C)cc2)C1=O ZINC000004821122 170023247 /nfs/dbraw/zinc/02/32/47/170023247.db2.gz QWLYMRUHDLRSRU-CYBMUJFWSA-N 1 2 258.321 1.745 50 30 CDEALO C=CC[N@H+](C)[C@@H]1CC(=O)N(c2ccc(C)cc2)C1=O ZINC000004821122 170023248 /nfs/dbraw/zinc/02/32/48/170023248.db2.gz QWLYMRUHDLRSRU-CYBMUJFWSA-N 1 2 258.321 1.745 50 30 CDEALO CC1(C#N)CC[NH+](CC(=O)Nc2cnccn2)CC1 ZINC000595423457 343055887 /nfs/dbraw/zinc/05/58/87/343055887.db2.gz BKHUEXTXNJQUNF-UHFFFAOYSA-N 1 2 259.313 1.041 50 30 CDEALO N#Cc1csc(C[N@@H+]2CCCC3(C2)OCCO3)c1 ZINC000097139145 357991620 /nfs/dbraw/zinc/99/16/20/357991620.db2.gz JLWPATOVTDBPGA-UHFFFAOYSA-N 1 2 264.350 1.959 50 30 CDEALO N#Cc1csc(C[N@H+]2CCCC3(C2)OCCO3)c1 ZINC000097139145 357991622 /nfs/dbraw/zinc/99/16/22/357991622.db2.gz JLWPATOVTDBPGA-UHFFFAOYSA-N 1 2 264.350 1.959 50 30 CDEALO N#Cc1ccc(CN2CCn3cc[nH+]c3C2)c(F)c1 ZINC000097201296 375154690 /nfs/dbraw/zinc/15/46/90/375154690.db2.gz JRUKBROMSLJGDT-UHFFFAOYSA-N 1 2 256.284 1.910 50 30 CDEALO [NH2+]=C(NOC(=O)COc1ccccc1)c1cccnc1 ZINC000004191776 230368648 /nfs/dbraw/zinc/36/86/48/230368648.db2.gz WDQLJRGXJAKVGE-UHFFFAOYSA-N 1 2 271.276 1.324 50 30 CDEALO N#CCCN(CC[NH+]1CCOCC1)C1CC(C(F)F)C1 ZINC000095945452 185038413 /nfs/dbraw/zinc/03/84/13/185038413.db2.gz CZDIUJOYOMOVAZ-UHFFFAOYSA-N 1 2 287.354 1.578 50 30 CDEALO COc1ccc(/C(C)=N/O)cc1C[NH+]1CCOCC1 ZINC000019535156 356490647 /nfs/dbraw/zinc/49/06/47/356490647.db2.gz DYTFSELSLXLGBO-RVDMUPIBSA-N 1 2 264.325 1.726 50 30 CDEALO N#Cc1ccsc1N1CC[C@H]([N@@H+]2CC[C@H](CO)C2)C1=O ZINC000095430711 357445126 /nfs/dbraw/zinc/44/51/26/357445126.db2.gz ADCRWDGQOGDMTA-JQWIXIFHSA-N 1 2 291.376 1.039 50 30 CDEALO N#Cc1ccsc1N1CC[C@H]([N@H+]2CC[C@H](CO)C2)C1=O ZINC000095430711 357445132 /nfs/dbraw/zinc/44/51/32/357445132.db2.gz ADCRWDGQOGDMTA-JQWIXIFHSA-N 1 2 291.376 1.039 50 30 CDEALO C#CC[NH+]1CCN(Cc2ccc([N+](=O)[O-])cc2F)CC1 ZINC000089945763 366976336 /nfs/dbraw/zinc/97/63/36/366976336.db2.gz IYICFUBNWKAYCU-UHFFFAOYSA-N 1 2 277.299 1.485 50 30 CDEALO N#Cc1ccc(NCc2ccc(N3CCOCC3)[nH+]c2)nc1 ZINC000013020582 374234077 /nfs/dbraw/zinc/23/40/77/374234077.db2.gz GMJQZSDAKORHTG-UHFFFAOYSA-N 1 2 295.346 1.797 50 30 CDEALO C=CCOc1ccc(C(=O)OCC[NH+]2CCOCC2)cc1 ZINC000019419570 374734551 /nfs/dbraw/zinc/73/45/51/374734551.db2.gz NDONDKKNDGAOCF-UHFFFAOYSA-N 1 2 291.347 1.740 50 30 CDEALO N#Cc1ccc(C(=O)N2CCC[C@H](c3[nH]cc[nH+]3)C2)cn1 ZINC000077427256 177265959 /nfs/dbraw/zinc/26/59/59/177265959.db2.gz AKCSJYBJGUWXRT-LBPRGKRZSA-N 1 2 281.319 1.696 50 30 CDEALO Cc1ncc(CO)c(C[N@@H+]2CCC[C@](C)(C#N)C2)c1O ZINC000670445417 482993609 /nfs/dbraw/zinc/99/36/09/482993609.db2.gz GODCLRATDXZCRA-OAHLLOKOSA-N 1 2 275.352 1.714 50 30 CDEALO Cc1ncc(CO)c(C[N@H+]2CCC[C@](C)(C#N)C2)c1O ZINC000670445417 482993615 /nfs/dbraw/zinc/99/36/15/482993615.db2.gz GODCLRATDXZCRA-OAHLLOKOSA-N 1 2 275.352 1.714 50 30 CDEALO C=CCOc1ccc(CNCC[NH+](C)C)cc1OC ZINC000019871923 356511905 /nfs/dbraw/zinc/51/19/05/356511905.db2.gz ZRILVSQHRWXPDS-UHFFFAOYSA-N 1 2 264.369 1.911 50 30 CDEALO C#CC[NH+]1CCN(c2nccnc2OC(C)C)CC1 ZINC000096503037 357517901 /nfs/dbraw/zinc/51/79/01/357517901.db2.gz BIRRMXBEGBOFBC-UHFFFAOYSA-N 1 2 260.341 1.019 50 30 CDEALO [NH2+]=C(NOC(=O)Cc1cccs1)c1ccncc1 ZINC000004889181 359749577 /nfs/dbraw/zinc/74/95/77/359749577.db2.gz AKTQVMCSNQZLPB-UHFFFAOYSA-N 1 2 261.306 1.549 50 30 CDEALO N#Cc1ccc(NCc2cc[nH+]c(N3CCOCC3)c2)nc1 ZINC000026717665 375585241 /nfs/dbraw/zinc/58/52/41/375585241.db2.gz IMFNTBBZMPMMEJ-UHFFFAOYSA-N 1 2 295.346 1.797 50 30 CDEALO Cc1ccc(C)c(OCC(=O)ONC(=[NH2+])c2cccnc2)c1 ZINC000018116000 260111211 /nfs/dbraw/zinc/11/12/11/260111211.db2.gz AVRMPIHQDJCJJH-UHFFFAOYSA-N 1 2 299.330 1.941 50 30 CDEALO Cc1ccc(C)c(OCC(=O)ONC(=[NH2+])c2ccncc2)c1 ZINC000004171391 230368653 /nfs/dbraw/zinc/36/86/53/230368653.db2.gz FYSNZSYTFWGYPL-UHFFFAOYSA-N 1 2 299.330 1.941 50 30 CDEALO COc1cccc(C(=O)ONC(=[NH2+])c2cccnc2)c1 ZINC000004200243 230368756 /nfs/dbraw/zinc/36/87/56/230368756.db2.gz NKBBCXLUKDLGEW-UHFFFAOYSA-N 1 2 271.276 1.568 50 30 CDEALO C[C@H]1C[C@@H]1C(=O)N1CC[NH+](Cc2ccc(C#N)cc2)CC1 ZINC000017843351 349318239 /nfs/dbraw/zinc/31/82/39/349318239.db2.gz JZDLUGHTWJFKIW-BBRMVZONSA-N 1 2 283.375 1.858 50 30 CDEALO Fc1ccc(NC(=S)NCC[NH+]2CCOCC2)cc1 ZINC000013522676 356347684 /nfs/dbraw/zinc/34/76/84/356347684.db2.gz YGOMDDVFJHYRLZ-UHFFFAOYSA-N 1 2 283.372 1.856 50 30 CDEALO C/C(=N\N)c1ccc(OC(C)C)c(C[NH+]2CCOCC2)c1 ZINC000019285826 356480081 /nfs/dbraw/zinc/48/00/81/356480081.db2.gz PWDLEMQOFLOSPV-QGOAFFKASA-N 1 2 291.395 1.989 50 30 CDEALO N#CCC[NH+]1CCC(NC(=O)c2ccc(F)cc2)CC1 ZINC000027434991 356708980 /nfs/dbraw/zinc/70/89/80/356708980.db2.gz XVUHJPVPAXXQGU-UHFFFAOYSA-N 1 2 275.327 1.934 50 30 CDEALO CC(C)[N@H+](CC(N)=O)Cc1cnc(Cl)c(C#N)c1 ZINC000408519080 359911946 /nfs/dbraw/zinc/91/19/46/359911946.db2.gz XWEWTAHVVCSDER-UHFFFAOYSA-N 1 2 266.732 1.302 50 30 CDEALO CC(C)[N@@H+](CC(N)=O)Cc1cnc(Cl)c(C#N)c1 ZINC000408519080 359911947 /nfs/dbraw/zinc/91/19/47/359911947.db2.gz XWEWTAHVVCSDER-UHFFFAOYSA-N 1 2 266.732 1.302 50 30 CDEALO N#Cc1ccc(OC[C@H](O)CN2CCn3cc[nH+]c3C2)cc1 ZINC000097201352 375154740 /nfs/dbraw/zinc/15/47/40/375154740.db2.gz OYDIYMBPNNRTAY-CQSZACIVSA-N 1 2 298.346 1.010 50 30 CDEALO CCOC(=O)[C@@H]([NH2+]Cc1cc(C#N)n(C)c1C)C(C)C ZINC000097117348 390797613 /nfs/dbraw/zinc/79/76/13/390797613.db2.gz FYZIVVYUMDWRJJ-AWEZNQCLSA-N 1 2 277.368 1.883 50 30 CDEALO CCOC(=O)[C@H]([NH2+]Cc1cc(C#N)n(C)c1C)C(C)C ZINC000097117346 390797634 /nfs/dbraw/zinc/79/76/34/390797634.db2.gz FYZIVVYUMDWRJJ-CQSZACIVSA-N 1 2 277.368 1.883 50 30 CDEALO C=CC[NH+]1CCN(C(=O)Cc2ccccc2OC)CC1 ZINC000020274813 391264945 /nfs/dbraw/zinc/26/49/45/391264945.db2.gz IPOAOHXVRIDMAU-UHFFFAOYSA-N 1 2 274.364 1.568 50 30 CDEALO CC(C)[C@H](NC(=O)c1cc(C#N)c[nH]1)c1[nH+]ccn1C ZINC000534654282 328338772 /nfs/dbraw/zinc/33/87/72/328338772.db2.gz NXVRBEGKBMMVNP-LBPRGKRZSA-N 1 2 271.324 1.747 50 30 CDEALO Cc1nnc(SCCn2cc[nH+]c2)c(C#N)c1C ZINC000096500562 230384795 /nfs/dbraw/zinc/38/47/95/230384795.db2.gz SFZJOKOVUMOZOG-UHFFFAOYSA-N 1 2 259.338 1.954 50 30 CDEALO C[C@@H](Nc1[nH+]cnc2c1cnn2CCC#N)[C@@H]1CCCO1 ZINC000065520532 361911024 /nfs/dbraw/zinc/91/10/24/361911024.db2.gz UVANVIVZYUZFOX-PWSUYJOCSA-N 1 2 286.339 1.719 50 30 CDEALO C=CC[N@@H+](CCOC)[C@H](C)c1nc(C)cc(=O)[nH]1 ZINC000192812557 362692145 /nfs/dbraw/zinc/69/21/45/362692145.db2.gz DRJMRHJNSIHEOI-LLVKDONJSA-N 1 2 251.330 1.686 50 30 CDEALO C=CC[N@H+](CCOC)[C@H](C)c1nc(C)cc(=O)[nH]1 ZINC000192812557 362692149 /nfs/dbraw/zinc/69/21/49/362692149.db2.gz DRJMRHJNSIHEOI-LLVKDONJSA-N 1 2 251.330 1.686 50 30 CDEALO C[C@H]1c2ccsc2CC[N@H+]1CC(=O)NCCC#N ZINC000012784174 359928160 /nfs/dbraw/zinc/92/81/60/359928160.db2.gz MUZOFBZHWDKTKZ-JTQLQIEISA-N 1 2 263.366 1.697 50 30 CDEALO C[C@H]1c2ccsc2CC[N@@H+]1CC(=O)NCCC#N ZINC000012784174 359928163 /nfs/dbraw/zinc/92/81/63/359928163.db2.gz MUZOFBZHWDKTKZ-JTQLQIEISA-N 1 2 263.366 1.697 50 30 CDEALO C=CC[NH+]1CCN(c2nc3ccccc3nc2C#N)CC1 ZINC000053151297 364725392 /nfs/dbraw/zinc/72/53/92/364725392.db2.gz IDOXKFDPDOIUMG-UHFFFAOYSA-N 1 2 279.347 1.809 50 30 in-vitro CDEALO N#Cc1ccc(C(=O)N2CC(n3cc[nH+]c3)C2)cc1 ZINC000522266917 269957129 /nfs/dbraw/zinc/95/71/29/269957129.db2.gz ACLUBCYMZNFFAK-UHFFFAOYSA-N 1 2 252.277 1.452 50 30 CDEALO C[C@H](O)Cn1cc[nH+]c1-c1ccc(C#CCCO)cc1 ZINC000071753882 264255843 /nfs/dbraw/zinc/25/58/43/264255843.db2.gz PYOHGUZMSJMIGW-ZDUSSCGKSA-N 1 2 270.332 1.665 50 30 CDEALO Cc1noc([C@H](C)O[NH+]=C(N)Cc2cccnc2)n1 ZINC000089506444 739602500 /nfs/dbraw/zinc/60/25/00/739602500.db2.gz XIXLSHNMAVHEGD-QMMMGPOBSA-N 1 2 261.285 1.366 50 30 CDEALO COc1cc(/C=[NH+]/CCCN2CCOCC2)ccc1O ZINC000105671919 1163611194 /nfs/dbraw/zinc/61/11/94/1163611194.db2.gz IOSIRPMPSSSAGL-FOWTUZBSSA-N 1 2 278.352 1.542 50 30 CDEALO CCNS(=O)(=O)[C@@H]1CC[N@H+](Cc2cc(C#N)cs2)C1 ZINC000097051689 357935017 /nfs/dbraw/zinc/93/50/17/357935017.db2.gz YATPWSPDSQPXFJ-GFCCVEGCSA-N 1 2 299.421 1.133 50 30 CDEALO CCNS(=O)(=O)[C@@H]1CC[N@@H+](Cc2cc(C#N)cs2)C1 ZINC000097051689 357935022 /nfs/dbraw/zinc/93/50/22/357935022.db2.gz YATPWSPDSQPXFJ-GFCCVEGCSA-N 1 2 299.421 1.133 50 30 CDEALO N#Cc1ccc(CN2CC[NH+](Cc3cccnc3)CC2)o1 ZINC000097113614 357983174 /nfs/dbraw/zinc/98/31/74/357983174.db2.gz YCXOREUADUHMAM-UHFFFAOYSA-N 1 2 282.347 1.864 50 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C#CC[NH+]1CCN(C(=O)Nc2ccc(F)cc2)CC1 ZINC000015583565 357453834 /nfs/dbraw/zinc/45/38/34/357453834.db2.gz NCQMASCLIFBRBV-UHFFFAOYSA-N 1 2 261.300 1.608 50 30 CDEALO N#Cc1ccccc1C[NH+]1CCN(c2ncccn2)CC1 ZINC000019488971 364611161 /nfs/dbraw/zinc/61/11/61/364611161.db2.gz KOMXUVVPVHCXQN-UHFFFAOYSA-N 1 2 279.347 1.670 50 30 CDEALO CN(Cc1cccc(C#N)c1)c1ncnc2c1C[N@H+](C)CC2 ZINC000065491729 374269465 /nfs/dbraw/zinc/26/94/65/374269465.db2.gz IRUPRMREOFFAFY-UHFFFAOYSA-N 1 2 293.374 1.973 50 30 CDEALO CN(Cc1cccc(C#N)c1)c1ncnc2c1C[N@@H+](C)CC2 ZINC000065491729 374269472 /nfs/dbraw/zinc/26/94/72/374269472.db2.gz IRUPRMREOFFAFY-UHFFFAOYSA-N 1 2 293.374 1.973 50 30 CDEALO CCCNc1ncc(C[N@@H+]2CCn3nc(C#N)cc3C2)cn1 ZINC000670463001 483051893 /nfs/dbraw/zinc/05/18/93/483051893.db2.gz ARJNLZVUYLKGDK-UHFFFAOYSA-N 1 2 297.366 1.382 50 30 CDEALO CCCNc1ncc(C[N@H+]2CCn3nc(C#N)cc3C2)cn1 ZINC000670463001 483051898 /nfs/dbraw/zinc/05/18/98/483051898.db2.gz ARJNLZVUYLKGDK-UHFFFAOYSA-N 1 2 297.366 1.382 50 30 CDEALO C=CCn1cc(CN(CCO)Cc2[nH+]ccn2C)c(C)n1 ZINC000055358030 519278628 /nfs/dbraw/zinc/27/86/28/519278628.db2.gz AFIYVTPONJSFCG-UHFFFAOYSA-N 1 2 289.383 1.106 50 30 CDEALO C=CCn1c2ccccc2n(CC(=O)OCC)c1=[NH2+] ZINC000020058028 527361896 /nfs/dbraw/zinc/36/18/96/527361896.db2.gz SYWGNUORRLVFFP-UHFFFAOYSA-N 1 2 259.309 1.671 50 30 CDEALO C=CC[NH+](CC=C)CC(=O)Nc1cccc2nonc21 ZINC000032578572 356305335 /nfs/dbraw/zinc/30/53/35/356305335.db2.gz QNAUREIQVWATCG-UHFFFAOYSA-N 1 2 272.308 1.835 50 30 CDEALO CC(=CC(N)=O)[NH2+]Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000004545052 356395376 /nfs/dbraw/zinc/39/53/76/356395376.db2.gz HIONMWWOTUOSBP-WUXMJOGZSA-N 1 2 281.228 1.166 50 30 CDEALO C=CCNC(=O)C[N@@H+](C)[C@H](C)c1cccc([N+](=O)[O-])c1 ZINC000016695263 361436100 /nfs/dbraw/zinc/43/61/00/361436100.db2.gz KYCIQVABRJPYOV-LLVKDONJSA-N 1 2 277.324 1.890 50 30 CDEALO C=CCNC(=O)C[N@H+](C)[C@H](C)c1cccc([N+](=O)[O-])c1 ZINC000016695263 361436102 /nfs/dbraw/zinc/43/61/02/361436102.db2.gz 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/nfs/dbraw/zinc/86/01/28/390860128.db2.gz WCZCTBJSMZYQFT-DAXSKMNVSA-N 1 2 269.348 1.758 50 30 CDEALO COc1cncc(N2CC[NH+](Cc3ccc(C#N)o3)CC2)n1 ZINC000093477386 135080787 /nfs/dbraw/zinc/08/07/87/135080787.db2.gz LDGNFPRBHOYVLD-UHFFFAOYSA-N 1 2 299.334 1.272 50 30 CDEALO Cc1c[nH+]c(N2CCCn3nc(C#N)cc3C2)nc1N(C)C ZINC000065494720 302350946 /nfs/dbraw/zinc/35/09/46/302350946.db2.gz XBPBFEYHONPSQH-UHFFFAOYSA-N 1 2 297.366 1.330 50 30 CDEALO Cc1ncc(CO)c(C[N@@H+]2CCC[C@@](C)(C#N)C2)c1O ZINC000670445416 482993690 /nfs/dbraw/zinc/99/36/90/482993690.db2.gz GODCLRATDXZCRA-HNNXBMFYSA-N 1 2 275.352 1.714 50 30 CDEALO Cc1ncc(CO)c(C[N@H+]2CCC[C@@](C)(C#N)C2)c1O ZINC000670445416 482993694 /nfs/dbraw/zinc/99/36/94/482993694.db2.gz GODCLRATDXZCRA-HNNXBMFYSA-N 1 2 275.352 1.714 50 30 CDEALO O=C(NCCCn1cc[nH+]c1)/C(=N\O)c1ccccc1 ZINC000002248022 526287599 /nfs/dbraw/zinc/28/75/99/526287599.db2.gz ZOJLADAFKNWIDT-LGMDPLHJSA-N 1 2 272.308 1.268 50 30 CDEALO C=C(Cl)CN1CC[NH+]([C@@H](C)C(=O)N2CCCC2)CC1 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30 CDEALO N#CC[C@@]1(O)CC[N@@H+](Cc2ncccc2Cl)C1 ZINC000528539029 367888066 /nfs/dbraw/zinc/88/80/66/367888066.db2.gz RAJUOESXRMPBBK-GFCCVEGCSA-N 1 2 251.717 1.585 50 30 CDEALO C=CCO[C@@H](C)C(=O)N[C@@H]1CCc2[nH+]c(C)cn2C1 ZINC000072279050 176357860 /nfs/dbraw/zinc/35/78/60/176357860.db2.gz YEYWXOWUNXVCAZ-NWDGAFQWSA-N 1 2 263.341 1.214 50 30 CDEALO CCc1nc(C)ccc1OCC(=[NH2+])NOC(C)=O ZINC000023114762 678973218 /nfs/dbraw/zinc/97/32/18/678973218.db2.gz UDWSDUJZPYJTMY-UHFFFAOYSA-N 1 2 251.286 1.167 50 30 CDEALO CCn1c[nH+]cc1CNc1cnc(OC)c(C#N)c1 ZINC000952993580 679390409 /nfs/dbraw/zinc/39/04/09/679390409.db2.gz ZLKQPFDODSCYMQ-UHFFFAOYSA-N 1 2 257.297 1.790 50 30 CDEALO CC(C)c1nc(N(C)CCCc2[nH]nc(N)c2C#N)cc[nH+]1 ZINC000095389612 374897703 /nfs/dbraw/zinc/89/77/03/374897703.db2.gz SVAOHJARONTPSG-UHFFFAOYSA-N 1 2 299.382 1.846 50 30 CDEALO COc1cc(C)ccc1OCC#CC[NH+]1CCOCC1 ZINC000016622675 377812040 /nfs/dbraw/zinc/81/20/40/377812040.db2.gz HVWZHUFKYCOKRH-UHFFFAOYSA-N 1 2 275.348 1.718 50 30 CDEALO COc1c2c(cc3c1[C@@H](C#CCCO)[N@H+](C)CC3)OCO2 ZINC000020113312 286188646 /nfs/dbraw/zinc/18/86/46/286188646.db2.gz NTJMFQCLOOGHPJ-GFCCVEGCSA-N 1 2 289.331 1.339 50 30 biogenic CDEALO COc1c2c(cc3c1[C@@H](C#CCCO)[N@@H+](C)CC3)OCO2 ZINC000020113312 286188647 /nfs/dbraw/zinc/18/86/47/286188647.db2.gz NTJMFQCLOOGHPJ-GFCCVEGCSA-N 1 2 289.331 1.339 50 30 biogenic CDEALO Cc1ccc(S(=O)(=O)NC(=[NH2+])N2CCCCC2)cc1 ZINC000020856976 171276376 /nfs/dbraw/zinc/27/63/76/171276376.db2.gz GZPOZUYAARWERB-UHFFFAOYSA-N 1 2 281.381 1.484 50 30 CDEALO C=CCO[C@@H](C)C(=O)N[C@H]1CCc2[nH+]c(C)cn2C1 ZINC000072279049 176357636 /nfs/dbraw/zinc/35/76/36/176357636.db2.gz YEYWXOWUNXVCAZ-RYUDHWBXSA-N 1 2 263.341 1.214 50 30 CDEALO C[N@@H+]1CCc2c(C#N)c(Cl)nc(N3CCOCC3)c2C1 ZINC000019118161 277186834 /nfs/dbraw/zinc/18/68/34/277186834.db2.gz GWUVEQGEZLXEAX-UHFFFAOYSA-N 1 2 292.770 1.431 50 30 CDEALO C[N@H+]1CCc2c(C#N)c(Cl)nc(N3CCOCC3)c2C1 ZINC000019118161 277186835 /nfs/dbraw/zinc/18/68/35/277186835.db2.gz 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/nfs/dbraw/zinc/05/08/66/483050866.db2.gz VYQJMAILIIHTSX-UHFFFAOYSA-N 1 2 284.367 1.877 50 30 CDEALO C=CCNC(=S)NCc1ccc[nH+]c1N(C)C ZINC000036845894 363268257 /nfs/dbraw/zinc/26/82/57/363268257.db2.gz XUGYBAVSHWWLEJ-UHFFFAOYSA-N 1 2 250.371 1.298 50 30 CDEALO C[C@@H]1COCC[N@@H+]1CCC(=O)Nc1sccc1C#N ZINC000026451504 370571780 /nfs/dbraw/zinc/57/17/80/370571780.db2.gz HTNLXGARBXESMY-SNVBAGLBSA-N 1 2 279.365 1.669 50 30 CDEALO C[C@@H]1COCC[N@H+]1CCC(=O)Nc1sccc1C#N ZINC000026451504 370571785 /nfs/dbraw/zinc/57/17/85/370571785.db2.gz HTNLXGARBXESMY-SNVBAGLBSA-N 1 2 279.365 1.669 50 30 CDEALO C[C@H]1CCCCN1C(=O)C[N@H+](CCC#N)C1CCOCC1 ZINC000095963084 375043177 /nfs/dbraw/zinc/04/31/77/375043177.db2.gz SQDYHJUNTTZOIW-AWEZNQCLSA-N 1 2 293.411 1.782 50 30 CDEALO C[C@H]1CCCCN1C(=O)C[N@@H+](CCC#N)C1CCOCC1 ZINC000095963084 375043181 /nfs/dbraw/zinc/04/31/81/375043181.db2.gz SQDYHJUNTTZOIW-AWEZNQCLSA-N 1 2 293.411 1.782 50 30 CDEALO C=C(C)COc1ccccc1C[N@@H+]1CCNC(=O)[C@H]1C ZINC000055392907 377592669 /nfs/dbraw/zinc/59/26/69/377592669.db2.gz NXTAQCFWUZUGQP-CYBMUJFWSA-N 1 2 274.364 1.962 50 30 CDEALO C=C(C)COc1ccccc1C[N@H+]1CCNC(=O)[C@H]1C ZINC000055392907 377592679 /nfs/dbraw/zinc/59/26/79/377592679.db2.gz NXTAQCFWUZUGQP-CYBMUJFWSA-N 1 2 274.364 1.962 50 30 CDEALO CC(NCCc1c[nH]c[nH+]1)=C1C(=O)CC(C)(C)CC1=O ZINC000100432842 390448777 /nfs/dbraw/zinc/44/87/77/390448777.db2.gz PWHIBJXJPBNZLZ-UHFFFAOYSA-N 1 2 275.352 1.774 50 30 CDEALO CC(NCCc1c[nH+]c[nH]1)=C1C(=O)CC(C)(C)CC1=O ZINC000100432842 390448780 /nfs/dbraw/zinc/44/87/80/390448780.db2.gz PWHIBJXJPBNZLZ-UHFFFAOYSA-N 1 2 275.352 1.774 50 30 CDEALO C[N@H+](Cc1cc(F)ccc1C#N)C1(C(N)=O)CCCC1 ZINC000093214161 391172581 /nfs/dbraw/zinc/17/25/81/391172581.db2.gz ZOBCRYCQCVDWBP-UHFFFAOYSA-N 1 2 275.327 1.927 50 30 CDEALO C[N@@H+](Cc1cc(F)ccc1C#N)C1(C(N)=O)CCCC1 ZINC000093214161 391172584 /nfs/dbraw/zinc/17/25/84/391172584.db2.gz ZOBCRYCQCVDWBP-UHFFFAOYSA-N 1 2 275.327 1.927 50 30 CDEALO COc1c2c(cc3c1[C@H](C#C[C@@H](C)O)[N@H+](C)CC3)OCO2 ZINC000020112238 393141799 /nfs/dbraw/zinc/14/17/99/393141799.db2.gz DBTOSWJNZNWOMZ-PWSUYJOCSA-N 1 2 289.331 1.337 50 30 biogenic CDEALO COc1c2c(cc3c1[C@H](C#C[C@@H](C)O)[N@@H+](C)CC3)OCO2 ZINC000020112238 393141802 /nfs/dbraw/zinc/14/18/02/393141802.db2.gz DBTOSWJNZNWOMZ-PWSUYJOCSA-N 1 2 289.331 1.337 50 30 biogenic CDEALO CC[C@H](NC(=O)COc1ccc(C#N)cc1)c1[nH]cc[nH+]1 ZINC000097162711 397981415 /nfs/dbraw/zinc/98/14/15/397981415.db2.gz GXODPGRGUFSODF-ZDUSSCGKSA-N 1 2 284.319 1.928 50 30 CDEALO C=CC[NH+]1CCN(C(=O)CCc2ccccc2)CC1 ZINC000020160895 171040651 /nfs/dbraw/zinc/04/06/51/171040651.db2.gz SLRYCPPTNTVQSH-UHFFFAOYSA-N 1 2 258.365 1.949 50 30 CDEALO N#Cc1nc(-c2ccco2)oc1NCC[NH+]1CCOCC1 ZINC000020358197 171157651 /nfs/dbraw/zinc/15/76/51/171157651.db2.gz IKLUKHIRKUOBDV-UHFFFAOYSA-N 1 2 288.307 1.550 50 30 CDEALO CC(C)(C)c1cc(C[N@@H+]2CCn3nc(C#N)cc3C2)[nH]n1 ZINC000670456110 483033383 /nfs/dbraw/zinc/03/33/83/483033383.db2.gz OVSCSBNVJTZASB-UHFFFAOYSA-N 1 2 284.367 1.791 50 30 CDEALO CC(C)(C)c1cc(C[N@H+]2CCn3nc(C#N)cc3C2)[nH]n1 ZINC000670456110 483033386 /nfs/dbraw/zinc/03/33/86/483033386.db2.gz OVSCSBNVJTZASB-UHFFFAOYSA-N 1 2 284.367 1.791 50 30 CDEALO C=CC[NH+]1CCN(C(=O)COc2cccc(C)c2)CC1 ZINC000013324094 526456586 /nfs/dbraw/zinc/45/65/86/526456586.db2.gz QKYQHUIWPZHHBV-UHFFFAOYSA-N 1 2 274.364 1.704 50 30 CDEALO C[C@@H]1[C@H](C)NC(=O)[C@H](C)[N@@H+]1Cc1cccc(C#N)c1 ZINC000585141529 342219120 /nfs/dbraw/zinc/21/91/20/342219120.db2.gz WRKYHKMBOPJQEO-TUAOUCFPSA-N 1 2 257.337 1.656 50 30 CDEALO C[C@@H]1[C@H](C)NC(=O)[C@H](C)[N@H+]1Cc1cccc(C#N)c1 ZINC000585141529 342219121 /nfs/dbraw/zinc/21/91/21/342219121.db2.gz WRKYHKMBOPJQEO-TUAOUCFPSA-N 1 2 257.337 1.656 50 30 CDEALO CCc1nc(C#N)cc(NCC(C)(C)n2cc[nH+]c2)n1 ZINC000585117905 362046417 /nfs/dbraw/zinc/04/64/17/362046417.db2.gz ADLHKSXFSHVUEX-UHFFFAOYSA-N 1 2 270.340 1.376 50 30 CDEALO CCOc1ccccc1C(=O)ONC(=[NH2+])c1ccncc1 ZINC000018173023 366182959 /nfs/dbraw/zinc/18/29/59/366182959.db2.gz MGTVEXPMAHLBTQ-UHFFFAOYSA-N 1 2 285.303 1.958 50 30 CDEALO [NH2+]=C(NOC(=O)c1ccccc1)[C@H]1COc2ccccc2O1 ZINC000004361925 283261442 /nfs/dbraw/zinc/26/14/42/283261442.db2.gz LLCBDQOAMYSVCF-CQSZACIVSA-N 1 2 298.298 1.956 50 30 CDEALO C=CC[N@@H+](C)[C@@H]1CC(=O)N(c2ccc(F)cc2)C1=O ZINC000002885366 359205006 /nfs/dbraw/zinc/20/50/06/359205006.db2.gz SZPBPWXMDYWOQP-GFCCVEGCSA-N 1 2 262.284 1.575 50 30 CDEALO C=CC[N@H+](C)[C@@H]1CC(=O)N(c2ccc(F)cc2)C1=O ZINC000002885366 359205010 /nfs/dbraw/zinc/20/50/10/359205010.db2.gz SZPBPWXMDYWOQP-GFCCVEGCSA-N 1 2 262.284 1.575 50 30 CDEALO Cn1cc(C[NH+]2CCN([C@@H](C#N)c3ccccc3)CC2)cn1 ZINC000089755755 366927397 /nfs/dbraw/zinc/92/73/97/366927397.db2.gz NMRSKRQPSPKYLD-KRWDZBQOSA-N 1 2 295.390 1.803 50 30 CDEALO C=CCNC(=O)NC(=O)[C@H](C)[N@@H+]1CCO[C@@H](C(C)(C)C)C1 ZINC000279963625 374978425 /nfs/dbraw/zinc/97/84/25/374978425.db2.gz YKIHIANAKZZOHN-NWDGAFQWSA-N 1 2 297.399 1.134 50 30 CDEALO C=CCNC(=O)NC(=O)[C@H](C)[N@H+]1CCO[C@@H](C(C)(C)C)C1 ZINC000279963625 374978444 /nfs/dbraw/zinc/97/84/44/374978444.db2.gz YKIHIANAKZZOHN-NWDGAFQWSA-N 1 2 297.399 1.134 50 30 CDEALO C=CCn1cc(C[NH2+]Cc2nncn2CCC)c(C)n1 ZINC000055211329 391600194 /nfs/dbraw/zinc/60/01/94/391600194.db2.gz NACLOSYVDWVGIQ-UHFFFAOYSA-N 1 2 274.372 1.669 50 30 CDEALO Cc1ccccc1C(=O)ONC(=[NH2+])c1ccncc1 ZINC000008553201 170339970 /nfs/dbraw/zinc/33/99/70/170339970.db2.gz NGKVKOKDIWTSRZ-UHFFFAOYSA-N 1 2 255.277 1.867 50 30 CDEALO Cc1cn2c([nH+]1)CC[C@H](NC(=O)C1(C#N)CCCC1)C2 ZINC000065473857 279002021 /nfs/dbraw/zinc/00/20/21/279002021.db2.gz LTCGZUFXASMQQH-LBPRGKRZSA-N 1 2 272.352 1.707 50 30 CDEALO C=CC[NH+]1CCN(C(=O)NCc2ccc(C#N)cc2)CC1 ZINC000534636339 328333831 /nfs/dbraw/zinc/33/38/31/328333831.db2.gz IVMYVBVTCVSGLW-UHFFFAOYSA-N 1 2 284.363 1.571 50 30 CDEALO C=CCC(O)(CC=C)[C@@H](C)Nc1cc(OC)[nH+]c(N)n1 ZINC001529162103 969000032 /nfs/dbraw/zinc/00/00/32/969000032.db2.gz VWJDAQBQADGKKF-SNVBAGLBSA-N 1 2 278.356 1.751 50 30 CDEALO N#CCN1CC[NH+](C/C=C/c2ccc(F)cc2)CC1 ZINC000092936370 362063381 /nfs/dbraw/zinc/06/33/81/362063381.db2.gz XDHWAGPCJDMUAC-OWOJBTEDSA-N 1 2 259.328 1.980 50 30 CDEALO [NH2+]=C(NOC(=O)c1ccc([N+](=O)[O-])cc1)c1cccnc1 ZINC000018161691 356468436 /nfs/dbraw/zinc/46/84/36/356468436.db2.gz MJQSMPVOHSOVHI-UHFFFAOYSA-N 1 2 286.247 1.467 50 30 CDEALO C(=N/CC[NH+]1CCOCC1)\c1ccc2c(c1)OCO2 ZINC000002684167 169820266 /nfs/dbraw/zinc/82/02/66/169820266.db2.gz OMMCSROYSKSPLS-XNTDXEJSSA-N 1 2 262.309 1.166 50 30 CDEALO C(=[NH+]/CCN1CCOCC1)\c1ccc2c(c1)OCO2 ZINC000002684167 169820268 /nfs/dbraw/zinc/82/02/68/169820268.db2.gz OMMCSROYSKSPLS-XNTDXEJSSA-N 1 2 262.309 1.166 50 30 CDEALO N#CCCn1ncc2c1nc[nH+]c2NCCc1ccco1 ZINC000097199980 358030835 /nfs/dbraw/zinc/03/08/35/358030835.db2.gz JIIZMVIMLHYNFH-UHFFFAOYSA-N 1 2 282.307 1.988 50 30 CDEALO N#Cc1ccc(N2CCN(c3cccc[nH+]3)CC2)nc1 ZINC000019433599 359031145 /nfs/dbraw/zinc/03/11/45/359031145.db2.gz ONQTVRRHXFQNNC-UHFFFAOYSA-N 1 2 265.320 1.675 50 30 CDEALO C[C@H](c1ccccn1)[N@H+](C)CC(=O)N[C@](C)(C#N)C1CC1 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C[N@@H+](CC(=O)N[C@](C)(C#N)C1CC1)Cc1ccco1 ZINC000007018426 522496780 /nfs/dbraw/zinc/49/67/80/522496780.db2.gz ITSCVBFDJDBNBB-CQSZACIVSA-N 1 2 261.325 1.520 50 30 CDEALO C=C(Br)C[N@@H+]1CCC[C@@H](N2CCNC2=O)C1 ZINC000071908401 538427845 /nfs/dbraw/zinc/42/78/45/538427845.db2.gz BUHLUAJSQWBQBK-SNVBAGLBSA-N 1 2 288.189 1.385 50 30 CDEALO C=C(Br)C[N@H+]1CCC[C@@H](N2CCNC2=O)C1 ZINC000071908401 538427848 /nfs/dbraw/zinc/42/78/48/538427848.db2.gz BUHLUAJSQWBQBK-SNVBAGLBSA-N 1 2 288.189 1.385 50 30 CDEALO C[NH+](C)/C=C/c1c(C#N)c(=O)ncn1Cc1ccccc1 ZINC000049573775 574645420 /nfs/dbraw/zinc/64/54/20/574645420.db2.gz BMTOXJGOEYQBOF-CMDGGOBGSA-N 1 2 280.331 1.696 50 30 CDEALO CC(C)CN(CCC#N)C(=S)NCC[NH+]1CCOCC1 ZINC000025285492 356671313 /nfs/dbraw/zinc/67/13/13/356671313.db2.gz ZOKWOTDBIFOXOV-UHFFFAOYSA-N 1 2 298.456 1.065 50 30 CDEALO CN(C)/C=C/C(=O)[C@@H]1C[N@H+](Cc2ccccc2)CCO1 ZINC000216713315 358959549 /nfs/dbraw/zinc/95/95/49/358959549.db2.gz QACTWVQKHSEYLU-FDMDGMSGSA-N 1 2 274.364 1.532 50 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JIACIFVXBHRBFJ-UHFFFAOYSA-N 1 2 282.351 1.307 50 30 CDEALO O/N=C(\CC[NH+]1CCOCC1)c1ccc2c(c1)OCCO2 ZINC000041195322 379346881 /nfs/dbraw/zinc/34/68/81/379346881.db2.gz YVGIADYRDRQDFS-DTQAZKPQSA-N 1 2 292.335 1.358 50 30 CDEALO Cc1ccc2c(C[NH+]3CCN(CC#N)CC3)cc(=O)oc2c1 ZINC000020353110 171156895 /nfs/dbraw/zinc/15/68/95/171156895.db2.gz QXWPVMFVJXLDGH-UHFFFAOYSA-N 1 2 297.358 1.743 50 30 biogenic,in-vitro CDEALO C=CCOc1ccc(OCC[NH+]2CCOCC2)cc1 ZINC000020639540 171269029 /nfs/dbraw/zinc/26/90/29/171269029.db2.gz XPVVBSHSACCHQX-UHFFFAOYSA-N 1 2 263.337 1.962 50 30 CDEALO CC(=O)OC1(C#CC[NH+]2CCOCC2)CCCCC1 ZINC000019594287 277093130 /nfs/dbraw/zinc/09/31/30/277093130.db2.gz FGXJNOARKOBNMR-UHFFFAOYSA-N 1 2 265.353 1.588 50 30 CDEALO CC(C)n1c[nH+]cc1CN1CCn2nc(C#N)cc2C1 ZINC000670441146 482985691 /nfs/dbraw/zinc/98/56/91/482985691.db2.gz PEUYIZXSHAKFON-UHFFFAOYSA-N 1 2 270.340 1.548 50 30 CDEALO CCC(C#N)(C#N)[C@@H](Cc1c[nH+]cn1C)C(=O)OC ZINC000000345848 355905345 /nfs/dbraw/zinc/90/53/45/355905345.db2.gz SSWCXTCVSYENNR-NSHDSACASA-N 1 2 260.297 1.195 50 30 CDEALO C=CCN1CC[C@H](N(C)C(=O)Nc2cc[nH+]cc2C)C1=O ZINC000253429327 131142848 /nfs/dbraw/zinc/14/28/48/131142848.db2.gz SSCISSSZRSNDLH-ZDUSSCGKSA-N 1 2 288.351 1.641 50 30 CDEALO O=C(NCCC[NH+]1CCCCC1)/C(=N\O)c1ccccc1 ZINC000004694857 170000354 /nfs/dbraw/zinc/00/03/54/170000354.db2.gz DNXMAODAKMEZAW-SDXDJHTJSA-N 1 2 289.379 1.857 50 30 CDEALO CC(=O)Oc1ccc(C(=O)ONC(=[NH2+])c2cccnc2)cc1 ZINC000004832504 170025974 /nfs/dbraw/zinc/02/59/74/170025974.db2.gz KSPPEKODRRZKDL-UHFFFAOYSA-N 1 2 299.286 1.484 50 30 CDEALO Cc1cc(C)cc(OCC(=O)ONC(=[NH2+])c2cccnc2)c1 ZINC000018105902 260110706 /nfs/dbraw/zinc/11/07/06/260110706.db2.gz ZPUFWSUBYIIDAR-UHFFFAOYSA-N 1 2 299.330 1.941 50 30 CDEALO C[NH+](C)C1=C2CCN(Cc3ccccc3)[C@H]2[C@H](C#N)C(=O)N1 ZINC000071929200 342089359 /nfs/dbraw/zinc/08/93/59/342089359.db2.gz LEJSPVPIGCIQMU-LSDHHAIUSA-N 1 2 296.374 1.304 50 30 CDEALO C[NH+](C)C1=C2CCN(Cc3ccccc3)[C@H]2C(C#N)C(=O)N1 ZINC000071929200 342089360 /nfs/dbraw/zinc/08/93/60/342089360.db2.gz LEJSPVPIGCIQMU-LSDHHAIUSA-N 1 2 296.374 1.304 50 30 CDEALO CC(C)(CNc1ncccc1C#N)[NH+]1CCOCC1 ZINC000032550920 356248381 /nfs/dbraw/zinc/24/83/81/356248381.db2.gz HGAKCWFLXUHTFY-UHFFFAOYSA-N 1 2 260.341 1.476 50 30 CDEALO COc1cccc(C=[NH+]CCCc2c[nH][nH]c2=O)c1O ZINC000100241904 358824114 /nfs/dbraw/zinc/82/41/14/358824114.db2.gz SKXUUBHHPYGAQI-OXFWXOROSA-N 1 2 275.308 1.332 50 30 CDEALO C=CCN1C(=O)C[C@H](Nc2ccc([NH+](C)C)cc2)C1=O ZINC000101163549 359882055 /nfs/dbraw/zinc/88/20/55/359882055.db2.gz GPLOHOBSUJOQAC-ZDUSSCGKSA-N 1 2 273.336 1.478 50 30 CDEALO C=CC[NH+]1CCN(C(=O)NCc2cn3ccccc3n2)CC1 ZINC000426537411 360997890 /nfs/dbraw/zinc/99/78/90/360997890.db2.gz DTPAMARYYRNVHM-UHFFFAOYSA-N 1 2 299.378 1.348 50 30 CDEALO COc1ccc(C(=O)ONC(=[NH2+])c2cccnc2)cc1 ZINC000004170097 375901556 /nfs/dbraw/zinc/90/15/56/375901556.db2.gz KWQFVUBIXJBLQH-UHFFFAOYSA-N 1 2 271.276 1.568 50 30 CDEALO Cc1cc(C[NH+]2CCN(C[C@H](C#N)CCC#N)CC2)on1 ZINC000025303690 390247150 /nfs/dbraw/zinc/24/71/50/390247150.db2.gz OKRRTVUGQHJWMG-AWEZNQCLSA-N 1 2 287.367 1.544 50 30 CDEALO C=C(C)C[NH+]1CCN(C(=O)c2cc(O)ccc2N)CC1 ZINC001506412871 975154113 /nfs/dbraw/zinc/15/41/13/975154113.db2.gz FNVNXFZWPFYTCR-UHFFFAOYSA-N 1 2 275.352 1.308 50 30 CDEALO COc1cccc(C(=O)ONC(=[NH2+])c2ccncc2)c1 ZINC000004318653 230368822 /nfs/dbraw/zinc/36/88/22/230368822.db2.gz SMOQTAUCHHFUTL-UHFFFAOYSA-N 1 2 271.276 1.568 50 30 CDEALO C[NH+](C)C1=C2CCN(Cc3ccccc3)[C@@H]2[C@H](C#N)C(=O)N1 ZINC000071929199 342089409 /nfs/dbraw/zinc/08/94/09/342089409.db2.gz LEJSPVPIGCIQMU-GJZGRUSLSA-N 1 2 296.374 1.304 50 30 CDEALO C[NH+](C)C1=C2CCN(Cc3ccccc3)[C@@H]2C(C#N)C(=O)N1 ZINC000071929199 342089410 /nfs/dbraw/zinc/08/94/10/342089410.db2.gz LEJSPVPIGCIQMU-GJZGRUSLSA-N 1 2 296.374 1.304 50 30 CDEALO Cc1[nH+]c2ccccc2n1CCn1cnc(C#N)c1C#N ZINC000126382709 187236067 /nfs/dbraw/zinc/23/60/67/187236067.db2.gz FROVFYXTJHOCSG-UHFFFAOYSA-N 1 2 276.303 1.985 50 30 CDEALO C[C@H]1C[N@H+](Cc2ccccc2C#N)C[C@]2(CCOC2)O1 ZINC000280199135 362879795 /nfs/dbraw/zinc/87/97/95/362879795.db2.gz HYIGFHBMTCJWKL-BBRMVZONSA-N 1 2 272.348 1.938 50 30 CDEALO C[C@H]1C[N@@H+](Cc2ccccc2C#N)C[C@]2(CCOC2)O1 ZINC000280199135 362879799 /nfs/dbraw/zinc/87/97/99/362879799.db2.gz HYIGFHBMTCJWKL-BBRMVZONSA-N 1 2 272.348 1.938 50 30 CDEALO N#CCCN1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000019367221 356091725 /nfs/dbraw/zinc/09/17/25/356091725.db2.gz QFWXOFYPAIDYKQ-UHFFFAOYSA-N 1 2 273.336 1.447 50 30 CDEALO [NH2+]=C(NOC(=O)COc1ccccc1)c1ccncc1 ZINC000013865150 356362095 /nfs/dbraw/zinc/36/20/95/356362095.db2.gz LLPKCRDZQJTYQJ-UHFFFAOYSA-N 1 2 271.276 1.534 50 30 CDEALO CCNS(=O)(=O)[C@H]1CC[N@H+](Cc2cc(C#N)cs2)C1 ZINC000097051693 357934980 /nfs/dbraw/zinc/93/49/80/357934980.db2.gz YATPWSPDSQPXFJ-LBPRGKRZSA-N 1 2 299.421 1.133 50 30 CDEALO CCNS(=O)(=O)[C@H]1CC[N@@H+](Cc2cc(C#N)cs2)C1 ZINC000097051693 357934986 /nfs/dbraw/zinc/93/49/86/357934986.db2.gz YATPWSPDSQPXFJ-LBPRGKRZSA-N 1 2 299.421 1.133 50 30 CDEALO N#Cc1ccc(N2CC[NH+](Cc3cncs3)CC2)nc1 ZINC000179986100 189231037 /nfs/dbraw/zinc/23/10/37/189231037.db2.gz XWDYCHYFPPWBAD-UHFFFAOYSA-N 1 2 285.376 1.732 50 30 CDEALO C#CC[NH+]1CCN(Cc2nc([C@H](C)SCC)no2)CC1 ZINC000095975837 375047173 /nfs/dbraw/zinc/04/71/73/375047173.db2.gz DHMKIAFGICHKQC-LBPRGKRZSA-N 1 2 294.424 1.635 50 30 CDEALO [NH2+]=C(CN1CCCC1=O)NOC(=O)c1ccc(Cl)cc1 ZINC000003899138 230367891 /nfs/dbraw/zinc/36/78/91/230367891.db2.gz OFXKHSVBMGAQFT-UHFFFAOYSA-N 1 2 295.726 1.391 50 30 CDEALO CC(C)(/C=N/O)[N+](=O)Cc1cccc([N+](=O)[O-])c1 ZINC000003141320 364707962 /nfs/dbraw/zinc/70/79/62/364707962.db2.gz DOPVITRPUSRSLG-UPAULDTKSA-N 1 2 251.242 1.763 50 30 CDEALO C[C@@H](CNc1cccnc1C#N)[NH+]1CCN(C)CC1 ZINC000575632650 317000945 /nfs/dbraw/zinc/00/09/45/317000945.db2.gz JTYREKBNVRUHJY-LBPRGKRZSA-N 1 2 259.357 1.001 50 30 CDEALO C=CCNC(=O)NC(=O)CSc1[nH+]cc2ccccn21 ZINC000012530841 368007517 /nfs/dbraw/zinc/00/75/17/368007517.db2.gz DACPNMSICHOCNJ-UHFFFAOYSA-N 1 2 290.348 1.438 50 30 CDEALO Cn1cc(C#N)cc1C(=O)N[C@H](Cn1cc[nH+]c1)C(C)(C)C ZINC000081710879 374543859 /nfs/dbraw/zinc/54/38/59/374543859.db2.gz RTHXSUHNPAXTMW-CQSZACIVSA-N 1 2 299.378 1.938 50 30 CDEALO N#Cc1cc([N+](=O)[O-])ccc1NCC[NH+]1CCOCC1 ZINC000019798033 374793307 /nfs/dbraw/zinc/79/33/07/374793307.db2.gz HXUJKWJAKUOSAE-UHFFFAOYSA-N 1 2 276.296 1.211 50 30 CDEALO C#Cc1cccc(NC(=O)CN(C)c2cc(C)[nH+]cn2)c1 ZINC000095429745 374930790 /nfs/dbraw/zinc/93/07/90/374930790.db2.gz LRWHNTWMMJOMOE-UHFFFAOYSA-N 1 2 280.331 1.841 50 30 CDEALO CC(C)(C)OC(=O)NC[C@@H]1CCC[C@H]1[NH2+]CC#N ZINC000191911745 130329373 /nfs/dbraw/zinc/32/93/73/130329373.db2.gz RGGGJYFVOVPJBQ-WDEREUQCSA-N 1 2 253.346 1.793 50 30 CDEALO C=CCCC(=O)N1CCCSC[C@H]1C[NH+]1CCOCC1 ZINC000090702053 277826233 /nfs/dbraw/zinc/82/62/33/277826233.db2.gz IHSBPRZDQRHDOH-CQSZACIVSA-N 1 2 298.452 1.619 50 30 CDEALO CCCn1cc(C[N@@H+]2CCn3nc(C#N)cc3C2)c(C)n1 ZINC000823031359 925666740 /nfs/dbraw/zinc/66/67/40/925666740.db2.gz XXVRCOODWQTMFL-UHFFFAOYSA-N 1 2 284.367 1.686 50 30 CDEALO CCCn1cc(C[N@H+]2CCn3nc(C#N)cc3C2)c(C)n1 ZINC000823031359 925666744 /nfs/dbraw/zinc/66/67/44/925666744.db2.gz XXVRCOODWQTMFL-UHFFFAOYSA-N 1 2 284.367 1.686 50 30 CDEALO N#Cc1c[nH]c(C(=O)N2CCC(Cn3cc[nH+]c3)CC2)c1 ZINC000584895814 349356943 /nfs/dbraw/zinc/35/69/43/349356943.db2.gz KLPVDCNAVYOXKO-UHFFFAOYSA-N 1 2 283.335 1.635 50 30 CDEALO C#CC[N@@H+](C)CC(=O)Nc1ccc(Br)cc1 ZINC000000210194 355896337 /nfs/dbraw/zinc/89/63/37/355896337.db2.gz IDBFATXRWVLJKW-UHFFFAOYSA-N 1 2 281.153 1.953 50 30 CDEALO C#CC[N@H+](C)CC(=O)Nc1ccc(Br)cc1 ZINC000000210194 355896340 /nfs/dbraw/zinc/89/63/40/355896340.db2.gz IDBFATXRWVLJKW-UHFFFAOYSA-N 1 2 281.153 1.953 50 30 CDEALO [NH2+]=C(NOC(=O)C=Cc1ccccc1)c1cccnc1 ZINC000013543736 356348714 /nfs/dbraw/zinc/34/87/14/356348714.db2.gz PQDBCCBOMDGSKL-CMDGGOBGSA-N 1 2 267.288 1.959 50 30 CDEALO N#Cc1ccsc1N1CC[C@H]([N@@H+]2CC[C@@H](CO)C2)C1=O ZINC000195544178 358559892 /nfs/dbraw/zinc/55/98/92/358559892.db2.gz ADCRWDGQOGDMTA-PWSUYJOCSA-N 1 2 291.376 1.039 50 30 CDEALO N#Cc1ccsc1N1CC[C@H]([N@H+]2CC[C@@H](CO)C2)C1=O ZINC000195544178 358559894 /nfs/dbraw/zinc/55/98/94/358559894.db2.gz ADCRWDGQOGDMTA-PWSUYJOCSA-N 1 2 291.376 1.039 50 30 CDEALO COC(=O)c1cccc(NC(=O)Cn2cc[nH+]c2)c1 ZINC000000267275 364127066 /nfs/dbraw/zinc/12/70/66/364127066.db2.gz SKUDFCJZLPVNMY-UHFFFAOYSA-N 1 2 259.265 1.958 50 30 CDEALO C#CCOc1cccc(NC(=O)N2CC[NH+](CC#C)CC2)c1 ZINC000089261733 373281076 /nfs/dbraw/zinc/28/10/76/373281076.db2.gz LBQZLROWHBAUHK-UHFFFAOYSA-N 1 2 297.358 1.481 50 30 CDEALO C=C(C)CN(C)C(=O)c1cc(C[NH+]2CCC(O)CC2)on1 ZINC000067447312 390246575 /nfs/dbraw/zinc/24/65/75/390246575.db2.gz UANUHKVWPYABQA-UHFFFAOYSA-N 1 2 293.367 1.279 50 30 CDEALO C[C@H]1CCN(C(=O)CCCC#N)C[C@H]1n1cc[nH+]c1 ZINC000292008970 263127207 /nfs/dbraw/zinc/12/72/07/263127207.db2.gz XWDYVZPFOACJNR-QWHCGFSZSA-N 1 2 260.341 1.986 50 30 CDEALO CC(=O)O[C@@](C)(C#CC[NH+]1CCOCC1)C(C)(C)C ZINC000022781437 278221523 /nfs/dbraw/zinc/22/15/23/278221523.db2.gz XEAUCXLJUZHOSL-HNNXBMFYSA-N 1 2 267.369 1.690 50 30 CDEALO N#CCCOC1(C#CC[NH+]2CCOCC2)CCCCC1 ZINC000019770540 279480475 /nfs/dbraw/zinc/48/04/75/279480475.db2.gz AVORDODGCVDZJR-UHFFFAOYSA-N 1 2 276.380 1.955 50 30 CDEALO C=CCN(CCOC)c1cc(N2CCSCC2)[nH+]cn1 ZINC000192360032 362604406 /nfs/dbraw/zinc/60/44/06/362604406.db2.gz MQNHMIJJTOPNDK-UHFFFAOYSA-N 1 2 294.424 1.669 50 30 CDEALO C=CCN(CCOC)c1cc(N2CCSCC2)nc[nH+]1 ZINC000192360032 362604418 /nfs/dbraw/zinc/60/44/18/362604418.db2.gz MQNHMIJJTOPNDK-UHFFFAOYSA-N 1 2 294.424 1.669 50 30 CDEALO C#CCN1CC[NH+]([C@@H](C)c2cccc([N+](=O)[O-])c2)CC1 ZINC000089946463 366975546 /nfs/dbraw/zinc/97/55/46/366975546.db2.gz XEUQQZJSJZSIFV-ZDUSSCGKSA-N 1 2 273.336 1.907 50 30 CDEALO C#CC[NH+]1CCN([C@@H](C)c2cccc([N+](=O)[O-])c2)CC1 ZINC000089946463 366975551 /nfs/dbraw/zinc/97/55/51/366975551.db2.gz XEUQQZJSJZSIFV-ZDUSSCGKSA-N 1 2 273.336 1.907 50 30 CDEALO CC(=O)N1CC[N@H+](Cc2ccc(C#N)o2)C(C)(C)C1 ZINC000097139177 541890245 /nfs/dbraw/zinc/89/02/45/541890245.db2.gz MXPYXAVVZZGWJK-UHFFFAOYSA-N 1 2 261.325 1.594 50 30 CDEALO CC(=O)N1CC[N@@H+](Cc2ccc(C#N)o2)C(C)(C)C1 ZINC000097139177 541890250 /nfs/dbraw/zinc/89/02/50/541890250.db2.gz MXPYXAVVZZGWJK-UHFFFAOYSA-N 1 2 261.325 1.594 50 30 CDEALO CCCC[N@H+](CC(N)=O)Cc1ccc(C#N)cc1F ZINC000095350432 374888306 /nfs/dbraw/zinc/88/83/06/374888306.db2.gz JZEUACKGKDQMBQ-UHFFFAOYSA-N 1 2 263.316 1.785 50 30 CDEALO CCCC[N@@H+](CC(N)=O)Cc1ccc(C#N)cc1F ZINC000095350432 374888312 /nfs/dbraw/zinc/88/83/12/374888312.db2.gz JZEUACKGKDQMBQ-UHFFFAOYSA-N 1 2 263.316 1.785 50 30 CDEALO CCS(=O)(=O)CC[N@H+](C)CCOc1cccc(C#N)c1 ZINC000095398575 374904911 /nfs/dbraw/zinc/90/49/11/374904911.db2.gz WYKJWQVVTNMUJS-UHFFFAOYSA-N 1 2 296.392 1.304 50 30 CDEALO CCS(=O)(=O)CC[N@@H+](C)CCOc1cccc(C#N)c1 ZINC000095398575 374904918 /nfs/dbraw/zinc/90/49/18/374904918.db2.gz WYKJWQVVTNMUJS-UHFFFAOYSA-N 1 2 296.392 1.304 50 30 CDEALO Cc1cc(C)nc(NC(=[NH2+])Nc2cccc(O)c2)n1 ZINC000004133661 356019874 /nfs/dbraw/zinc/01/98/74/356019874.db2.gz GQNZOGIWBIJYJN-UHFFFAOYSA-N 1 2 257.297 1.857 50 30 CDEALO Cn1c[nH+]cc1CCNC(=O)c1ccc(C#N)cc1 ZINC000097163981 358005335 /nfs/dbraw/zinc/00/53/35/358005335.db2.gz HBIKKOMFJRQZTQ-UHFFFAOYSA-N 1 2 254.293 1.264 50 30 CDEALO Cc1nn(CCO)c(C)c1C[N@@H+]1CCC[C@H](C#N)C1 ZINC000216183575 358929867 /nfs/dbraw/zinc/92/98/67/358929867.db2.gz SXMSDJPNRRDUKC-CYBMUJFWSA-N 1 2 262.357 1.228 50 30 CDEALO Cc1nn(CCO)c(C)c1C[N@H+]1CCC[C@H](C#N)C1 ZINC000216183575 358929871 /nfs/dbraw/zinc/92/98/71/358929871.db2.gz SXMSDJPNRRDUKC-CYBMUJFWSA-N 1 2 262.357 1.228 50 30 CDEALO C=CC[NH+]1CCN(C(=O)[C@H]2COc3ccccc3C2)CC1 ZINC000019228327 364072673 /nfs/dbraw/zinc/07/26/73/364072673.db2.gz FIWXJYJAYSOMQM-OAHLLOKOSA-N 1 2 286.375 1.568 50 30 CDEALO Cn1cccc1CN(CCC#N)CC[NH+]1CCOCC1 ZINC000095406414 374909376 /nfs/dbraw/zinc/90/93/76/374909376.db2.gz 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518861340 /nfs/dbraw/zinc/86/13/40/518861340.db2.gz AKUKBICPSOSGBH-UHFFFAOYSA-N 1 2 278.327 1.535 50 30 CDEALO CCc1nc(C#N)cc(NC(C)(C)c2[nH]cc[nH+]2)n1 ZINC000585117989 362046831 /nfs/dbraw/zinc/04/68/31/362046831.db2.gz NLZUZPSRZPHJRQ-UHFFFAOYSA-N 1 2 256.313 1.981 50 30 CDEALO CN(C)c1[nH+]cccc1CNC(=O)c1ccc(C#N)cc1 ZINC000032687053 356334422 /nfs/dbraw/zinc/33/44/22/356334422.db2.gz DGDHMTYQBKWFJH-UHFFFAOYSA-N 1 2 280.331 1.949 50 30 CDEALO [NH2+]=C(NOC(=O)Cc1ccccc1)c1ccncc1 ZINC000013634387 356351032 /nfs/dbraw/zinc/35/10/32/356351032.db2.gz ZVJYURHABVMXRR-UHFFFAOYSA-N 1 2 255.277 1.488 50 30 CDEALO CN(C)c1ncnc2c1C[N@H+](Cc1ccc(C#N)cc1)CC2 ZINC000097202597 358030918 /nfs/dbraw/zinc/03/09/18/358030918.db2.gz NFZZQRORILUGPX-UHFFFAOYSA-N 1 2 293.374 1.973 50 30 CDEALO CN(C)c1ncnc2c1C[N@@H+](Cc1ccc(C#N)cc1)CC2 ZINC000097202597 358030924 /nfs/dbraw/zinc/03/09/24/358030924.db2.gz NFZZQRORILUGPX-UHFFFAOYSA-N 1 2 293.374 1.973 50 30 CDEALO NC(=[NH2+])NS(=O)(=O)c1ccc(/N=C/c2ccco2)cc1 ZINC000004795784 170018663 /nfs/dbraw/zinc/01/86/63/170018663.db2.gz CJWKWXURUGJIHR-OVCLIPMQSA-N 1 2 292.320 1.202 50 30 CDEALO c1ccc(C[NH+]2CCC(N=Nc3nn[nH]n3)CC2)cc1 ZINC000005185127 170074781 /nfs/dbraw/zinc/07/47/81/170074781.db2.gz SYOHSJAMEOJBPW-UHFFFAOYSA-N 1 2 271.328 1.264 50 30 CDEALO Cn1c2ccc(CNC(=O)CC#N)cc2[nH+]c1C1CC1 ZINC000564830459 365527415 /nfs/dbraw/zinc/52/74/15/365527415.db2.gz QFRCRGQMMDGKFO-UHFFFAOYSA-N 1 2 268.320 1.981 50 30 CDEALO Cc1[nH]c[nH+]c1-c1c(C)c(-c2cnn(C)c2)nc(N)c1C#N ZINC000071774910 282139943 /nfs/dbraw/zinc/13/99/43/282139943.db2.gz DGAABUMJAMASPT-UHFFFAOYSA-N 1 2 293.334 1.943 50 30 CDEALO CN(C)/C=[NH+]/c1nonc1-c1noc(C(F)(F)F)n1 ZINC000006720090 344876374 /nfs/dbraw/zinc/87/63/74/344876374.db2.gz SXWAWBUJZNIAEJ-KGVSQERTSA-N 1 2 276.178 1.360 50 30 CDEALO N#Cc1cccc(C(=O)N[C@H]2CCN(c3cccc[nH+]3)C2)c1 ZINC000153086659 188064185 /nfs/dbraw/zinc/06/41/85/188064185.db2.gz HMFUZCNQJQTBBO-HNNXBMFYSA-N 1 2 292.342 1.962 50 30 CDEALO N#Cc1ccsc1N1CC[C@@H]([N@@H+]2CC[C@H](CO)C2)C1=O ZINC000095430712 357444955 /nfs/dbraw/zinc/44/49/55/357444955.db2.gz ADCRWDGQOGDMTA-CMPLNLGQSA-N 1 2 291.376 1.039 50 30 CDEALO N#Cc1ccsc1N1CC[C@@H]([N@H+]2CC[C@H](CO)C2)C1=O ZINC000095430712 357444962 /nfs/dbraw/zinc/44/49/62/357444962.db2.gz ADCRWDGQOGDMTA-CMPLNLGQSA-N 1 2 291.376 1.039 50 30 CDEALO C[C@@H](C[S@@](C)=O)[N@H+](C)Cc1cc(C#N)ccc1F ZINC000097109151 357985213 /nfs/dbraw/zinc/98/52/13/357985213.db2.gz UVJRRNIYVFHHJI-YPMLDQLKSA-N 1 2 268.357 1.896 50 30 CDEALO C[C@@H](C[S@@](C)=O)[N@@H+](C)Cc1cc(C#N)ccc1F ZINC000097109151 357985215 /nfs/dbraw/zinc/98/52/15/357985215.db2.gz UVJRRNIYVFHHJI-YPMLDQLKSA-N 1 2 268.357 1.896 50 30 CDEALO N#CCSCCC[N@@H+]1CCCC[C@H]1c1nnc[nH]1 ZINC000095454738 374953980 /nfs/dbraw/zinc/95/39/80/374953980.db2.gz BKCMANPNNLXXSB-NSHDSACASA-N 1 2 265.386 1.979 50 30 CDEALO N#CCSCCC[N@H+]1CCCC[C@H]1c1nnc[nH]1 ZINC000095454738 374953984 /nfs/dbraw/zinc/95/39/84/374953984.db2.gz BKCMANPNNLXXSB-NSHDSACASA-N 1 2 265.386 1.979 50 30 CDEALO C=CC[NH+]1CCN(C(=O)Cc2ccc(C)cc2)CC1 ZINC000020367004 171165941 /nfs/dbraw/zinc/16/59/41/171165941.db2.gz YAGULJOCQAOSMY-UHFFFAOYSA-N 1 2 258.365 1.868 50 30 CDEALO COC(=O)[C@H](c1cccc(C#N)c1)[N@@H+]1CC[C@@H](CO)C1 ZINC000108123942 186205443 /nfs/dbraw/zinc/20/54/43/186205443.db2.gz MRGPFZVEEUNRCN-OCCSQVGLSA-N 1 2 274.320 1.087 50 30 CDEALO COC(=O)[C@H](c1cccc(C#N)c1)[N@H+]1CC[C@@H](CO)C1 ZINC000108123942 186205444 /nfs/dbraw/zinc/20/54/44/186205444.db2.gz MRGPFZVEEUNRCN-OCCSQVGLSA-N 1 2 274.320 1.087 50 30 CDEALO O=C(C[N+](=O)[C@@H]1CCCC1=NO)c1cccs1 ZINC000101240323 359180695 /nfs/dbraw/zinc/18/06/95/359180695.db2.gz AXIDGLVVMCXZTF-NKYQVYHRSA-N 1 2 252.295 1.895 50 30 CDEALO C=C(Br)C[NH2+][C@@](C)(C(N)=O)c1ccccc1 ZINC000178525552 189123880 /nfs/dbraw/zinc/12/38/80/189123880.db2.gz KXIUKXYXYFCJLV-GFCCVEGCSA-N 1 2 283.169 1.885 50 30 CDEALO CC(=[NH+]Nc1nc(C)cc(=O)[nH]1)c1cccc(N)c1 ZINC000008691933 170345986 /nfs/dbraw/zinc/34/59/86/170345986.db2.gz 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