smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(=[NH+]Nc1cc(-c2ccccc2)nc(C)n1)c1ccc(N)cc1 ZINC000004595542 181128779 /nfs/dbraw/zinc/12/87/79/181128779.db2.gz DFYVGCMUSYWASE-YDZHTSKRSA-N 1 2 317.396 3.870 50 30 DHEALO CCn1c2ccccc2nc1N[NH+]=Cc1ccc(N(C)C)cc1 ZINC000004663457 181133407 /nfs/dbraw/zinc/13/34/07/181133407.db2.gz WPXHUMPMEJBBRP-CPNJWEJPSA-N 1 2 307.401 3.568 50 30 DHEALO Cc1cc[nH+]c(NC=CC(=O)c2ccc(Br)cc2)c1 ZINC000006199184 181318190 /nfs/dbraw/zinc/31/81/90/181318190.db2.gz JJVCKTCBJXKSEJ-VQHVLOKHSA-N 1 2 317.186 3.961 50 30 DHEALO C#CC[N@@H+](CC=C)Cc1nc(-c2ccccc2Cl)oc1C ZINC000014978876 518259124 /nfs/dbraw/zinc/25/91/24/518259124.db2.gz QLRZNZLXPUHHAG-UHFFFAOYSA-N 1 2 300.789 3.925 50 30 DHEALO C#CC[N@H+](CC=C)Cc1nc(-c2ccccc2Cl)oc1C ZINC000014978876 518259131 /nfs/dbraw/zinc/25/91/31/518259131.db2.gz QLRZNZLXPUHHAG-UHFFFAOYSA-N 1 2 300.789 3.925 50 30 DHEALO C=C(C)CN(CC)C(=O)N[C@@H](C)c1cccc(-n2cc[nH+]c2)c1 ZINC000095405381 518595934 /nfs/dbraw/zinc/59/59/34/518595934.db2.gz NXOVFVRHLPYXBW-HNNXBMFYSA-N 1 2 312.417 3.541 50 30 DHEALO CC(Nc1ccc([NH+](C)C)cc1)=C1C(=O)c2ccccc2C1=O ZINC000100585993 563596451 /nfs/dbraw/zinc/59/64/51/563596451.db2.gz MNFGQEZPVJZIEM-UHFFFAOYSA-N 1 2 306.365 3.518 50 30 DHEALO Nc1[nH+]c2ccccc2n1/N=C/c1ccc(-c2ccccc2)o1 ZINC000000526924 563664899 /nfs/dbraw/zinc/66/48/99/563664899.db2.gz BIBQAFGYQABATM-UDWIEESQSA-N 1 2 302.337 3.761 50 30 DHEALO C=CCNc1[nH+]cnc2c1cnn2-c1ccc(Cl)c(Cl)c1 ZINC000010386398 563958872 /nfs/dbraw/zinc/95/88/72/563958872.db2.gz VYKUHVCRUJPMGP-UHFFFAOYSA-N 1 2 320.183 3.720 50 30 DHEALO CCn1cc(C[N@H+](C)[C@H](C)c2nc(C)sc2C)cc1C#N ZINC000072148192 191054093 /nfs/dbraw/zinc/05/40/93/191054093.db2.gz ARWWNQQGWQZWJT-LLVKDONJSA-N 1 2 302.447 3.646 50 30 DHEALO CCn1cc(C[N@@H+](C)[C@H](C)c2nc(C)sc2C)cc1C#N ZINC000072148192 191054096 /nfs/dbraw/zinc/05/40/96/191054096.db2.gz ARWWNQQGWQZWJT-LLVKDONJSA-N 1 2 302.447 3.646 50 30 DHEALO N#Cc1ccc(C[N@H+]2CCC[C@H]2c2nc3cc(F)ccc3[nH]2)cc1 ZINC000072158151 191060379 /nfs/dbraw/zinc/06/03/79/191060379.db2.gz RQBQCRYASFWAJX-SFHVURJKSA-N 1 2 320.371 3.911 50 30 DHEALO N#Cc1ccc(C[N@@H+]2CCC[C@H]2c2nc3cc(F)ccc3[nH]2)cc1 ZINC000072158151 191060382 /nfs/dbraw/zinc/06/03/82/191060382.db2.gz RQBQCRYASFWAJX-SFHVURJKSA-N 1 2 320.371 3.911 50 30 DHEALO CC(=NNC1=[NH+]CCCCC1)c1ccc(Br)cc1 ZINC000005494489 181249446 /nfs/dbraw/zinc/24/94/46/181249446.db2.gz BCPDXAYZISJYCL-GZTJUZNOSA-N 1 2 308.223 3.735 50 30 DHEALO CN(C)/C=[NH+]/c1ncc(-c2cccc(Br)c2)s1 ZINC000019799343 182152034 /nfs/dbraw/zinc/15/20/34/182152034.db2.gz QJUSWOPDRCVOBE-OVCLIPMQSA-N 1 2 310.220 3.794 50 30 DHEALO C[C@H]([NH2+]Cc1ncc(Br)s1)c1ccc(C#N)cc1 ZINC000330032047 257260827 /nfs/dbraw/zinc/26/08/27/257260827.db2.gz HKVZILQZAXMOQV-VIFPVBQESA-N 1 2 322.231 3.628 50 30 DHEALO C=C(C)CN(CC)C(=O)N[C@H](C)c1cccc(-n2cc[nH+]c2)c1 ZINC000095405382 518594895 /nfs/dbraw/zinc/59/48/95/518594895.db2.gz NXOVFVRHLPYXBW-OAHLLOKOSA-N 1 2 312.417 3.541 50 30 DHEALO C=CCn1c2ccccc2[nH+]c1NCc1cc(OC)ccc1OC ZINC000004741730 519267676 /nfs/dbraw/zinc/26/76/76/519267676.db2.gz YORUBLKDJLXBGW-UHFFFAOYSA-N 1 2 323.396 3.852 50 30 DHEALO C=CCCC(=O)N1CCC(n2c(C)[nH+]c3ccc(F)cc32)CC1 ZINC000034915181 563325261 /nfs/dbraw/zinc/32/52/61/563325261.db2.gz HPSSOXGCLHNJLD-UHFFFAOYSA-N 1 2 315.392 3.614 50 30 DHEALO CC[N@@H+]1CCc2c(C#N)c(Cl)nc(NC3CCCCC3)c2C1 ZINC000013738987 563469882 /nfs/dbraw/zinc/46/98/82/563469882.db2.gz QVHSYBRDHLDZBH-UHFFFAOYSA-N 1 2 318.852 3.729 50 30 DHEALO CC[N@H+]1CCc2c(C#N)c(Cl)nc(NC3CCCCC3)c2C1 ZINC000013738987 563469885 /nfs/dbraw/zinc/46/98/85/563469885.db2.gz QVHSYBRDHLDZBH-UHFFFAOYSA-N 1 2 318.852 3.729 50 30 DHEALO C[C@H](c1ccco1)n1cc[nH+]c1-c1ccc(C#CC(C)(C)O)cc1 ZINC000077470498 563816527 /nfs/dbraw/zinc/81/65/27/563816527.db2.gz MKLYKYNIGHWFPZ-OAHLLOKOSA-N 1 2 320.392 3.875 50 30 DHEALO N#Cc1ccc(NCc2ccc(Cn3cc[nH+]c3)cc2)c(F)c1 ZINC000080948913 192204533 /nfs/dbraw/zinc/20/45/33/192204533.db2.gz KZGJSXKBXHCMLI-UHFFFAOYSA-N 1 2 306.344 3.554 50 30 DHEALO Cc1ccc(/C=C2\C[NH2+]C/C(=C\c3ccc(C)cc3)C2=O)cc1 ZINC000017195927 182079231 /nfs/dbraw/zinc/07/92/31/182079231.db2.gz PKCYYPHSCUSQDK-AYKLPDECSA-N 1 2 303.405 3.943 50 30 in-vitro DHEALO C=CCn1c2ccccc2n(CCCOc2ccccc2)c1=[NH2+] ZINC000019901275 182162480 /nfs/dbraw/zinc/16/24/80/182162480.db2.gz VQZADNCOADHOJF-UHFFFAOYSA-N 1 2 307.397 3.577 50 30 DHEALO O=C(Nc1cc(Cl)c(O)c(Cl)c1)[C@@H]1C[NH+]2CCC1CC2 ZINC000328586998 257265759 /nfs/dbraw/zinc/26/57/59/257265759.db2.gz JRTVHYXUQQIBFU-SNVBAGLBSA-N 1 2 315.200 3.629 50 30 DHEALO CC(C)n1ccnc1C[NH+]1CCC(C#N)(c2ccccc2)CC1 ZINC000216237181 333388078 /nfs/dbraw/zinc/38/80/78/333388078.db2.gz HGEDTTSDYSUPOU-UHFFFAOYSA-N 1 2 308.429 3.521 50 30 DHEALO NC(=[NH+]OCc1c(F)cccc1Cl)c1ccc(Cl)cc1 ZINC000008552695 563347739 /nfs/dbraw/zinc/34/77/39/563347739.db2.gz PIOIDRNURAIQDD-UHFFFAOYSA-N 1 2 313.159 3.970 50 30 DHEALO N#Cc1ccc(C[NH2+][C@@H](c2ccccc2)c2ccccn2)c(F)c1 ZINC000025432189 563788263 /nfs/dbraw/zinc/78/82/63/563788263.db2.gz WXOWJJGMSLJXSJ-FQEVSTJZSA-N 1 2 317.367 3.972 50 30 DHEALO C=C(C)COc1cccc(C[N@H+](CC)Cc2nnc(CC)o2)c1 ZINC000055254236 563816816 /nfs/dbraw/zinc/81/68/16/563816816.db2.gz ABYLRSBKCZWMBG-UHFFFAOYSA-N 1 2 315.417 3.609 50 30 DHEALO C=C(C)COc1cccc(C[N@@H+](CC)Cc2nnc(CC)o2)c1 ZINC000055254236 563816819 /nfs/dbraw/zinc/81/68/19/563816819.db2.gz ABYLRSBKCZWMBG-UHFFFAOYSA-N 1 2 315.417 3.609 50 30 DHEALO FC(F)(F)c1ccc(C#CC[N@@H+]2CCO[C@@H]3CCCC[C@H]32)cc1 ZINC000230163490 563941961 /nfs/dbraw/zinc/94/19/61/563941961.db2.gz PHAJKJHVDFNHMX-IAGOWNOFSA-N 1 2 323.358 3.700 50 30 DHEALO FC(F)(F)c1ccc(C#CC[N@H+]2CCO[C@@H]3CCCC[C@H]32)cc1 ZINC000230163490 563941962 /nfs/dbraw/zinc/94/19/62/563941962.db2.gz PHAJKJHVDFNHMX-IAGOWNOFSA-N 1 2 323.358 3.700 50 30 DHEALO CCOc1cc2c(cc1C[N@H+](CCC#N)CC1CC1)O[C@H](C)C2 ZINC000072308450 1013735918 /nfs/dbraw/zinc/73/59/18/1013735918.db2.gz MUXYUHUBLXCRCZ-CQSZACIVSA-N 1 2 314.429 3.534 50 30 DHEALO CCOc1cc2c(cc1C[N@@H+](CCC#N)CC1CC1)O[C@H](C)C2 ZINC000072308450 1013735926 /nfs/dbraw/zinc/73/59/26/1013735926.db2.gz MUXYUHUBLXCRCZ-CQSZACIVSA-N 1 2 314.429 3.534 50 30 DHEALO N#Cc1ccc(C[N@H+]2CCC[C@@H]2c2nc3cc(F)ccc3[nH]2)cc1 ZINC000072158150 191060670 /nfs/dbraw/zinc/06/06/70/191060670.db2.gz RQBQCRYASFWAJX-GOSISDBHSA-N 1 2 320.371 3.911 50 30 DHEALO N#Cc1ccc(C[N@@H+]2CCC[C@@H]2c2nc3cc(F)ccc3[nH]2)cc1 ZINC000072158150 191060673 /nfs/dbraw/zinc/06/06/73/191060673.db2.gz RQBQCRYASFWAJX-GOSISDBHSA-N 1 2 320.371 3.911 50 30 DHEALO Oc1ccc(Br)cc1/C=[NH+]/CCc1ccccc1 ZINC000018063312 182091531 /nfs/dbraw/zinc/09/15/31/182091531.db2.gz AKJJTTYBXBLWJX-GZTJUZNOSA-N 1 2 304.187 3.816 50 30 DHEALO C=C(C)COc1c(C[N@H+](C)[C@H](C)c2ccon2)cccc1OC ZINC000055284896 518608524 /nfs/dbraw/zinc/60/85/24/518608524.db2.gz QMPZSULUEQQTGC-CQSZACIVSA-N 1 2 316.401 3.831 50 30 DHEALO C=C(C)COc1c(C[N@@H+](C)[C@H](C)c2ccon2)cccc1OC ZINC000055284896 518608528 /nfs/dbraw/zinc/60/85/28/518608528.db2.gz QMPZSULUEQQTGC-CQSZACIVSA-N 1 2 316.401 3.831 50 30 DHEALO Cc1ccc(C(=O)N(C)[C@@H](C)CC#N)cc1Oc1cc[nH+]cc1 ZINC000079361743 526062261 /nfs/dbraw/zinc/06/22/61/526062261.db2.gz DLAVHBRYLXXCRD-AWEZNQCLSA-N 1 2 309.369 3.557 50 30 DHEALO Cc1nc(CSc2nsc(/C=C/[NH+](C)C)c2C#N)cs1 ZINC000052525253 563876736 /nfs/dbraw/zinc/87/67/36/563876736.db2.gz XYBRJWVFFYKABN-SNAWJCMRSA-N 1 2 322.484 3.604 50 30 DHEALO N#CC1(C(=O)Nc2ccc(Oc3cc[nH+]cc3)cc2)CCCC1 ZINC000050489825 563588383 /nfs/dbraw/zinc/58/83/83/563588383.db2.gz JBFHAMDCSIVKTH-UHFFFAOYSA-N 1 2 307.353 3.896 50 30 DHEALO Cc1ccc(Cc2cnc(NC(=O)C[NH+]3CCCC3)s2)cc1 ZINC000051310101 563673602 /nfs/dbraw/zinc/67/36/02/563673602.db2.gz FAGBCJZPTJWFPR-UHFFFAOYSA-N 1 2 315.442 3.726 50 30 DHEALO N#Cc1ccc(C[N@@H+]2CCc3nc(-c4ccccc4)[nH]c3C2)cc1 ZINC000095529832 185378800 /nfs/dbraw/zinc/37/88/00/185378800.db2.gz KIDVMDHPSRDKQK-UHFFFAOYSA-N 1 2 314.392 3.507 50 30 DHEALO N#Cc1ccc(C[N@H+]2CCc3nc(-c4ccccc4)[nH]c3C2)cc1 ZINC000095529832 185378801 /nfs/dbraw/zinc/37/88/01/185378801.db2.gz KIDVMDHPSRDKQK-UHFFFAOYSA-N 1 2 314.392 3.507 50 30 DHEALO C=C(Cl)C[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000058416054 184115234 /nfs/dbraw/zinc/11/52/34/184115234.db2.gz MGOHTIVBQXKFKT-UHFFFAOYSA-N 1 2 304.743 3.580 50 30 DHEALO C[N@H+]1C=CC(C(=O)N=NC=C2C(=O)C=Cc3ccccc32)=CC1 ZINC000409415864 336226831 /nfs/dbraw/zinc/22/68/31/336226831.db2.gz SJLUSMYPTLDODI-PQUVRPEGSA-N 1 2 305.337 3.818 50 30 DHEALO C[N@@H+]1C=CC(C(=O)N=NC=C2C(=O)C=Cc3ccccc32)=CC1 ZINC000409415864 336226832 /nfs/dbraw/zinc/22/68/32/336226832.db2.gz SJLUSMYPTLDODI-PQUVRPEGSA-N 1 2 305.337 3.818 50 30 DHEALO O=C(Cc1c[nH]c2ccccc12)NCc1cn2ccccc2[nH+]1 ZINC000007945202 527587158 /nfs/dbraw/zinc/58/71/58/527587158.db2.gz HXLQIAZFANCDFS-UHFFFAOYSA-N 1 2 304.353 3.515 50 30 DHEALO C=CC[NH+](CC=C)Cc1nc(-c2ccc(F)c(OC)c2)oc1C ZINC000012594822 563838704 /nfs/dbraw/zinc/83/87/04/563838704.db2.gz JYYIZVLWZAVDFR-UHFFFAOYSA-N 1 2 316.376 3.972 50 30 DHEALO C=CCn1c2ccccc2[nH+]c1NCc1ccc2c(c1)OCO2 ZINC000000178681 563840384 /nfs/dbraw/zinc/84/03/84/563840384.db2.gz PWAZDDVDPSUDSJ-UHFFFAOYSA-N 1 2 307.353 3.563 50 30 DHEALO Cn1cc[nH+]c1[C@@H](Nc1cccc(F)c1C#N)c1ccc(F)cc1 ZINC000053599757 563864292 /nfs/dbraw/zinc/86/42/92/563864292.db2.gz YIVDQHHQUGZFFH-KRWDZBQOSA-N 1 2 324.334 3.771 50 30 DHEALO FC(F)(F)c1ccc(C#CC[N@@H+]2CCO[C@H]3CCCC[C@H]32)cc1 ZINC000230163495 563941884 /nfs/dbraw/zinc/94/18/84/563941884.db2.gz PHAJKJHVDFNHMX-SJORKVTESA-N 1 2 323.358 3.700 50 30 DHEALO FC(F)(F)c1ccc(C#CC[N@H+]2CCO[C@H]3CCCC[C@H]32)cc1 ZINC000230163495 563941886 /nfs/dbraw/zinc/94/18/86/563941886.db2.gz PHAJKJHVDFNHMX-SJORKVTESA-N 1 2 323.358 3.700 50 30 DHEALO N#CCC[NH2+][C@@H]1CCOc2ccc(-c3cccc(C#N)c3)cc21 ZINC000299804066 1013329108 /nfs/dbraw/zinc/32/91/08/1013329108.db2.gz WIRQFQQUGGXMHK-GOSISDBHSA-N 1 2 303.365 3.552 50 30 DHEALO C=CC[N@H+]1CCC[C@H]1C(=O)Nc1cccc(Cl)c1OCCC ZINC000952870289 1032668632 /nfs/dbraw/zinc/66/86/32/1032668632.db2.gz VHLSSZDEUYFLNC-HNNXBMFYSA-N 1 2 322.836 3.718 50 30 DHEALO C=CC[N@@H+]1CCC[C@H]1C(=O)Nc1cccc(Cl)c1OCCC ZINC000952870289 1032668646 /nfs/dbraw/zinc/66/86/46/1032668646.db2.gz VHLSSZDEUYFLNC-HNNXBMFYSA-N 1 2 322.836 3.718 50 30 DHEALO O=C1c2ccc(O)c(C[NH+]3CCCC3)c2O/C1=C\c1ccccc1 ZINC000004339770 181100186 /nfs/dbraw/zinc/10/01/86/181100186.db2.gz IDLXJWQXVCITOL-PDGQHHTCSA-N 1 2 321.376 3.604 50 30 biogenic DHEALO C(#CC[NH+]1CCOCC1)CC(c1ccccc1)c1ccccc1 ZINC000019534853 182129120 /nfs/dbraw/zinc/12/91/20/182129120.db2.gz YGFTVOWRSHHYCM-UHFFFAOYSA-N 1 2 305.421 3.544 50 30 DHEALO COc1cc(C/[NH+]=C/c2ccc3[nH]ccc3c2)cc(OC)c1OC ZINC000019894269 182161992 /nfs/dbraw/zinc/16/19/92/182161992.db2.gz HLCBAZSWXOBZDC-RGVLZGJSSA-N 1 2 324.380 3.813 50 30 DHEALO C[C@H](c1nc(-c2cccs2)no1)[N@H+](C)Cc1cccc(C#N)c1 ZINC000040511286 183087049 /nfs/dbraw/zinc/08/70/49/183087049.db2.gz TXIBIKXKTPUMAY-GFCCVEGCSA-N 1 2 324.409 3.863 50 30 DHEALO C[C@H](c1nc(-c2cccs2)no1)[N@@H+](C)Cc1cccc(C#N)c1 ZINC000040511286 183087050 /nfs/dbraw/zinc/08/70/50/183087050.db2.gz TXIBIKXKTPUMAY-GFCCVEGCSA-N 1 2 324.409 3.863 50 30 DHEALO CC(C)(C#N)c1ccc(-c2ccc(Cn3cc[nH+]c3)cn2)cc1 ZINC000215294986 333386159 /nfs/dbraw/zinc/38/61/59/333386159.db2.gz IQWSRCPVZCIHAG-UHFFFAOYSA-N 1 2 302.381 3.795 50 30 DHEALO C=C(C)COc1ccccc1CN(Cc1[nH+]ccn1C)C1CC1 ZINC000055252600 518621408 /nfs/dbraw/zinc/62/14/08/518621408.db2.gz JLMPNVPXBLURTR-UHFFFAOYSA-N 1 2 311.429 3.540 50 30 DHEALO C=CC[N@H+](Cc1ccco1)Cc1cc2c(cc1Cl)OCO2 ZINC000055253961 518787884 /nfs/dbraw/zinc/78/78/84/518787884.db2.gz YTHNWRCEXQOWNY-UHFFFAOYSA-N 1 2 305.761 3.850 50 30 DHEALO C=CC[N@@H+](Cc1ccco1)Cc1cc2c(cc1Cl)OCO2 ZINC000055253961 518787890 /nfs/dbraw/zinc/78/78/90/518787890.db2.gz YTHNWRCEXQOWNY-UHFFFAOYSA-N 1 2 305.761 3.850 50 30 DHEALO [NH2+]=C(NOC(=O)CCCc1ccccc1)c1ccccc1Cl ZINC000004755257 526807177 /nfs/dbraw/zinc/80/71/77/526807177.db2.gz UKIUMBOMPZSYFY-UHFFFAOYSA-N 1 2 316.788 3.526 50 30 DHEALO N#Cc1ccc(F)c(C[NH2+][C@H](c2ccccc2)c2ccccn2)c1 ZINC000025432195 563788489 /nfs/dbraw/zinc/78/84/89/563788489.db2.gz NICPVFBHHAJSNM-HXUWFJFHSA-N 1 2 317.367 3.972 50 30 DHEALO CCCCCCCCn1nnn(Cc2ccccc2Cl)c1=[NH2+] ZINC000102188551 563920634 /nfs/dbraw/zinc/92/06/34/563920634.db2.gz YIQVNUJSWDZJHW-UHFFFAOYSA-N 1 2 321.856 3.621 50 30 DHEALO C=CC[N@@H+](CC(=O)Nc1cc(F)ccc1C)Cc1cccs1 ZINC000032738516 563389416 /nfs/dbraw/zinc/38/94/16/563389416.db2.gz OUXJOJJTRKERNF-UHFFFAOYSA-N 1 2 318.417 3.822 50 30 DHEALO C=CC[N@H+](CC(=O)Nc1cc(F)ccc1C)Cc1cccs1 ZINC000032738516 563389420 /nfs/dbraw/zinc/38/94/20/563389420.db2.gz OUXJOJJTRKERNF-UHFFFAOYSA-N 1 2 318.417 3.822 50 30 DHEALO C[N@H+](Cc1coc(-c2cccs2)n1)Cc1ccc(C#N)cc1 ZINC000044914189 563686685 /nfs/dbraw/zinc/68/66/85/563686685.db2.gz OGWZAGXPRSVNRQ-UHFFFAOYSA-N 1 2 309.394 3.907 50 30 DHEALO C[N@@H+](Cc1coc(-c2cccs2)n1)Cc1ccc(C#N)cc1 ZINC000044914189 563686689 /nfs/dbraw/zinc/68/66/89/563686689.db2.gz OGWZAGXPRSVNRQ-UHFFFAOYSA-N 1 2 309.394 3.907 50 30 DHEALO N#Cc1ccc(C[NH2+][C@H](c2ccccc2)c2ccccn2)c(F)c1 ZINC000025432191 563788388 /nfs/dbraw/zinc/78/83/88/563788388.db2.gz WXOWJJGMSLJXSJ-HXUWFJFHSA-N 1 2 317.367 3.972 50 30 DHEALO C[C@@H](c1ccco1)n1cc[nH+]c1-c1ccc(C#CC(C)(C)O)cc1 ZINC000077470497 563816550 /nfs/dbraw/zinc/81/65/50/563816550.db2.gz MKLYKYNIGHWFPZ-HNNXBMFYSA-N 1 2 320.392 3.875 50 30 DHEALO Clc1ccccc1C[NH+]1CCN(N=Cc2cccs2)CC1 ZINC000244795741 563881392 /nfs/dbraw/zinc/88/13/92/563881392.db2.gz RMTMEFAGGJWCQP-UHFFFAOYSA-N 1 2 319.861 3.553 50 30 DHEALO Cc1cccc(-c2ncc(C[N@@H+]3CCC[C@@](C)(C#N)C3)cn2)c1 ZINC000670444279 563944171 /nfs/dbraw/zinc/94/41/71/563944171.db2.gz RGVYFGFRDJIVNZ-IBGZPJMESA-N 1 2 306.413 3.578 50 30 DHEALO Cc1cccc(-c2ncc(C[N@H+]3CCC[C@@](C)(C#N)C3)cn2)c1 ZINC000670444279 563944173 /nfs/dbraw/zinc/94/41/73/563944173.db2.gz RGVYFGFRDJIVNZ-IBGZPJMESA-N 1 2 306.413 3.578 50 30 DHEALO CC(C)n1c[nH+]cc1/C=C/C(=O)c1ccc(OC(F)F)cc1 ZINC000585136033 1022999700 /nfs/dbraw/zinc/99/97/00/1022999700.db2.gz NKDKDCNRTGQMGD-VMPITWQZSA-N 1 2 306.312 3.962 50 30 DHEALO CCOC(=O)c1cc(-c2ccccc2)sc1/[NH+]=C/N(C)C ZINC000004183738 181082571 /nfs/dbraw/zinc/08/25/71/181082571.db2.gz COZUWGMIBZZPRW-GZTJUZNOSA-N 1 2 302.399 3.813 50 30 DHEALO [NH2+]=C(NOC(=O)c1ccc2ccccc2c1)c1ccccc1Cl ZINC000004598989 181129087 /nfs/dbraw/zinc/12/90/87/181129087.db2.gz WYPIGCPSGYILPR-UHFFFAOYSA-N 1 2 324.767 3.971 50 30 DHEALO CC1CC[NH+](CC(=O)Nc2nnc(C3CCCCC3)s2)CC1 ZINC000020018470 182178927 /nfs/dbraw/zinc/17/89/27/182178927.db2.gz XVMFEVSSHFAGEZ-UHFFFAOYSA-N 1 2 322.478 3.906 50 30 DHEALO C#CC[N@@H+](CC=C)Cc1nc(-c2ccc(F)cc2F)oc1C ZINC000014974444 518259318 /nfs/dbraw/zinc/25/93/18/518259318.db2.gz JDQPEVOUSNYPOM-UHFFFAOYSA-N 1 2 302.324 3.549 50 30 DHEALO C#CC[N@H+](CC=C)Cc1nc(-c2ccc(F)cc2F)oc1C ZINC000014974444 518259325 /nfs/dbraw/zinc/25/93/25/518259325.db2.gz JDQPEVOUSNYPOM-UHFFFAOYSA-N 1 2 302.324 3.549 50 30 DHEALO CCCN(CCC)C(=[NH2+])C(C#N)=NNc1ccc(Cl)cc1 ZINC000004482207 521629769 /nfs/dbraw/zinc/62/97/69/521629769.db2.gz AWJVZHOIBHZFNW-KBDCMUJGSA-N 1 2 305.813 3.731 50 30 DHEALO CCCCCCCCn1nnn(Cc2ccc(Cl)cc2)c1=[NH2+] ZINC000002518843 563307216 /nfs/dbraw/zinc/30/72/16/563307216.db2.gz ASVXPFWESFATMQ-UHFFFAOYSA-N 1 2 321.856 3.621 50 30 DHEALO N#Cc1ccc(N2CCC(n3cc[nH+]c3)CC2)cc1C(F)(F)F ZINC000071899525 563327099 /nfs/dbraw/zinc/32/70/99/563327099.db2.gz RJZQYVSOUWYAOT-UHFFFAOYSA-N 1 2 320.318 3.615 50 30 DHEALO [NH2+]=C(Nc1ccc(Cl)c(Cl)c1)c1cccc([N+](=O)[O-])c1 ZINC000006882723 563334488 /nfs/dbraw/zinc/33/44/88/563334488.db2.gz HTXQGKABTYEGBX-UHFFFAOYSA-N 1 2 310.140 3.939 50 30 DHEALO CCCN(CCC)c1nc(Cl)c(C#N)c2c1C[N@H+](CC)CC2 ZINC000013765004 563469680 /nfs/dbraw/zinc/46/96/80/563469680.db2.gz OGGJICRXZAFYHX-UHFFFAOYSA-N 1 2 320.868 3.611 50 30 DHEALO CCCN(CCC)c1nc(Cl)c(C#N)c2c1C[N@@H+](CC)CC2 ZINC000013765004 563469681 /nfs/dbraw/zinc/46/96/81/563469681.db2.gz OGGJICRXZAFYHX-UHFFFAOYSA-N 1 2 320.868 3.611 50 30 DHEALO Cc1ccc(C)c(OC2CC[NH+](C[C@H](C#N)CCC#N)CC2)c1 ZINC000112559901 563699933 /nfs/dbraw/zinc/69/99/33/563699933.db2.gz VWSMWUCFMFKWLS-KRWDZBQOSA-N 1 2 311.429 3.590 50 30 DHEALO C[C@H](O[NH+]=C(N)c1cccc(Cl)c1)c1cccc([N+](=O)[O-])c1 ZINC000096956374 563772259 /nfs/dbraw/zinc/77/22/59/563772259.db2.gz VBLMKHHDXAYWLM-JTQLQIEISA-N 1 2 319.748 3.646 50 30 DHEALO C[N@H+](Cc1ccc(Cl)s1)Cc1cnc2ccc(C#N)cn12 ZINC000095982316 563934026 /nfs/dbraw/zinc/93/40/26/563934026.db2.gz YWWPAQNHASKLCD-UHFFFAOYSA-N 1 2 316.817 3.553 50 30 DHEALO C[N@@H+](Cc1ccc(Cl)s1)Cc1cnc2ccc(C#N)cn12 ZINC000095982316 563934028 /nfs/dbraw/zinc/93/40/28/563934028.db2.gz YWWPAQNHASKLCD-UHFFFAOYSA-N 1 2 316.817 3.553 50 30 DHEALO N#CCC[N@@H+](Cc1cc(Cl)ccc1Cl)C[C@@H]1CCOC1 ZINC000095401480 185354731 /nfs/dbraw/zinc/35/47/31/185354731.db2.gz ZFQMKTFHHSKSFI-LBPRGKRZSA-N 1 2 313.228 3.746 50 30 DHEALO N#CCC[N@H+](Cc1cc(Cl)ccc1Cl)C[C@@H]1CCOC1 ZINC000095401480 185354732 /nfs/dbraw/zinc/35/47/32/185354732.db2.gz ZFQMKTFHHSKSFI-LBPRGKRZSA-N 1 2 313.228 3.746 50 30 DHEALO CCOC(=O)c1c(-c2ccccc2)csc1/[NH+]=C/N(C)C ZINC000005717811 181276085 /nfs/dbraw/zinc/27/60/85/181276085.db2.gz BXJDJSHXYURFER-GZTJUZNOSA-N 1 2 302.399 3.813 50 30 DHEALO Cn1cc[nH+]c1[C@H](Nc1c(F)cc(C#N)cc1F)c1ccccc1 ZINC000058324497 184105418 /nfs/dbraw/zinc/10/54/18/184105418.db2.gz YOHPHVBZLJMHOC-MRXNPFEDSA-N 1 2 324.334 3.771 50 30 DHEALO N#CC1(c2ccccc2)CC[NH+](Cc2nc3ccccc3[nH]2)CC1 ZINC000215728298 563706983 /nfs/dbraw/zinc/70/69/83/563706983.db2.gz ROTVGYNCNZDTIM-UHFFFAOYSA-N 1 2 316.408 3.620 50 30 DHEALO C[C@@H](O[NH+]=C(N)c1cccc(Cl)c1)c1cccc([N+](=O)[O-])c1 ZINC000096956375 563772175 /nfs/dbraw/zinc/77/21/75/563772175.db2.gz VBLMKHHDXAYWLM-SNVBAGLBSA-N 1 2 319.748 3.646 50 30 DHEALO N#Cc1cc(NCc2[nH+]ccn2Cc2ccccc2)ccc1F ZINC000088533099 185255014 /nfs/dbraw/zinc/25/50/14/185255014.db2.gz NJLQBNXVVWHZTB-UHFFFAOYSA-N 1 2 306.344 3.554 50 30 DHEALO CN(C)c1ccc(C=[NH+]Nc2ccc(C(F)(F)F)cn2)cc1 ZINC000004982359 181183477 /nfs/dbraw/zinc/18/34/77/181183477.db2.gz LLKPHSSHGKPMAN-AWQFTUOYSA-N 1 2 308.307 3.612 50 30 DHEALO C[C@@H](c1nc(-c2cccs2)no1)[N@H+](C)Cc1cccc(C#N)c1 ZINC000040511285 183086962 /nfs/dbraw/zinc/08/69/62/183086962.db2.gz TXIBIKXKTPUMAY-LBPRGKRZSA-N 1 2 324.409 3.863 50 30 DHEALO C[C@@H](c1nc(-c2cccs2)no1)[N@@H+](C)Cc1cccc(C#N)c1 ZINC000040511285 183086965 /nfs/dbraw/zinc/08/69/65/183086965.db2.gz TXIBIKXKTPUMAY-LBPRGKRZSA-N 1 2 324.409 3.863 50 30 DHEALO Cc1nsc(N[C@H]2CC[C@H](Nc3cccc[nH+]3)CC2)c1C#N ZINC000333757123 336209704 /nfs/dbraw/zinc/20/97/04/336209704.db2.gz YWLGMQHRJVPPEF-JOCQHMNTSA-N 1 2 313.430 3.553 50 30 DHEALO C[N@H+](Cc1cc(-c2ccccc2)n[nH]1)Cc1ccccc1C#N ZINC000097711692 563354340 /nfs/dbraw/zinc/35/43/40/563354340.db2.gz JYWSQYGDCALIHE-UHFFFAOYSA-N 1 2 302.381 3.580 50 30 DHEALO C[N@@H+](Cc1cc(-c2ccccc2)n[nH]1)Cc1ccccc1C#N ZINC000097711692 563354343 /nfs/dbraw/zinc/35/43/43/563354343.db2.gz JYWSQYGDCALIHE-UHFFFAOYSA-N 1 2 302.381 3.580 50 30 DHEALO N#Cc1cc([N+](=O)[O-])ccc1Nc1ccc([NH+]2CCCC2)cc1 ZINC000007984828 563502050 /nfs/dbraw/zinc/50/20/50/563502050.db2.gz AFZZZQVRUWEMRR-UHFFFAOYSA-N 1 2 308.341 3.810 50 30 DHEALO C[C@H](NC(=O)C1(C#N)CCCCC1)c1cccc(-n2cc[nH+]c2)c1 ZINC000076067586 563912059 /nfs/dbraw/zinc/91/20/59/563912059.db2.gz STMZTSTYHCGTRV-HNNXBMFYSA-N 1 2 322.412 3.524 50 30 DHEALO N#Cc1ccccc1C[N@@H+](Cc1ccsc1)C[C@H]1CCCO1 ZINC000055099940 563926371 /nfs/dbraw/zinc/92/63/71/563926371.db2.gz JZYUOJBXLZDRGX-GOSISDBHSA-N 1 2 312.438 3.801 50 30 DHEALO N#Cc1ccccc1C[N@H+](Cc1ccsc1)C[C@H]1CCCO1 ZINC000055099940 563926372 /nfs/dbraw/zinc/92/63/72/563926372.db2.gz JZYUOJBXLZDRGX-GOSISDBHSA-N 1 2 312.438 3.801 50 30 DHEALO Cc1[nH]cc(-c2cc(-c3cc(C)ccc3C)nc(N)c2C#N)[nH+]1 ZINC000067489551 563928128 /nfs/dbraw/zinc/92/81/28/563928128.db2.gz BRIBAYFURRQWJE-UHFFFAOYSA-N 1 2 303.369 3.518 50 30 DHEALO CCc1[nH]c(C)c(-c2cc(-c3cccs3)nc(N)c2C#N)[nH+]1 ZINC000067868580 563928397 /nfs/dbraw/zinc/92/83/97/563928397.db2.gz BGFHNKLNAWESTF-UHFFFAOYSA-N 1 2 309.398 3.525 50 30 DHEALO C=CC[C@@H](C)NC(=O)Nc1cccc(-c2[nH+]cc3n2CCCC3)c1 ZINC000253392967 186303750 /nfs/dbraw/zinc/30/37/50/186303750.db2.gz MZMRFTQFZVLRBT-CQSZACIVSA-N 1 2 324.428 3.973 50 30 DHEALO C=CCSc1[nH+]cnc2c1cnn2-c1cccc(Cl)c1 ZINC000004341689 181100247 /nfs/dbraw/zinc/10/02/47/181100247.db2.gz JBVPPRQHSKCXKT-UHFFFAOYSA-N 1 2 302.790 3.747 50 30 DHEALO CCOC(=O)N1CCC(/[NH+]=C/c2ccc(OC(C)C)cc2)CC1 ZINC000004992093 181186733 /nfs/dbraw/zinc/18/67/33/181186733.db2.gz HPEVBLLCIHKXQP-CPNJWEJPSA-N 1 2 318.417 3.514 50 30 DHEALO C=CCSc1nc(SC)nc2sc3c(c21)CC[N@H+](C)C3 ZINC000020443119 182217863 /nfs/dbraw/zinc/21/78/63/182217863.db2.gz DLHIZIXRNQAXJJ-UHFFFAOYSA-N 1 2 323.512 3.679 50 30 DHEALO C=CCSc1nc(SC)nc2sc3c(c21)CC[N@@H+](C)C3 ZINC000020443119 182217864 /nfs/dbraw/zinc/21/78/64/182217864.db2.gz DLHIZIXRNQAXJJ-UHFFFAOYSA-N 1 2 323.512 3.679 50 30 DHEALO Cn1cc[nH+]c1[C@H](Nc1ncc(C#N)cc1Cl)c1ccccc1 ZINC000065552648 184364750 /nfs/dbraw/zinc/36/47/50/184364750.db2.gz YDGUVJAMWVJKSF-OAHLLOKOSA-N 1 2 323.787 3.542 50 30 DHEALO O=C(C=Cc1cccnc1)c1ccc(NC2=[NH+]CCCS2)cc1 ZINC000096767533 257212292 /nfs/dbraw/zinc/21/22/92/257212292.db2.gz GJAILSIRTAWERY-WTKPLQERSA-N 1 2 323.421 3.692 50 30 DHEALO CN(C)/C=[NH+]/c1nnc(SCc2ccc(Cl)cc2)s1 ZINC000100371919 257272783 /nfs/dbraw/zinc/27/27/83/257272783.db2.gz YMAXDFACMMZKLC-RIYZIHGNSA-N 1 2 312.851 3.705 50 30 DHEALO Cc1ccnc(NCc2ccc(N3CCC(C)CC3)[nH+]c2)c1C#N ZINC000273379828 130114506 /nfs/dbraw/zinc/11/45/06/130114506.db2.gz STEKFZSJSGDBAD-UHFFFAOYSA-N 1 2 321.428 3.505 50 30 DHEALO Cc1[nH+]c2cc(CNc3ccc(C#N)cn3)ccc2n1C1CC1 ZINC000521395213 429549147 /nfs/dbraw/zinc/54/91/47/429549147.db2.gz ASHJCCXQAIBCSG-UHFFFAOYSA-N 1 2 303.369 3.558 50 30 DHEALO N#Cc1ccc(F)c(C[NH2+][C@@H](c2ccccc2)c2ccccn2)c1 ZINC000025432193 563788153 /nfs/dbraw/zinc/78/81/53/563788153.db2.gz NICPVFBHHAJSNM-FQEVSTJZSA-N 1 2 317.367 3.972 50 30 DHEALO N#Cc1cc(F)ccc1Cn1cc[nH+]c1-c1ccnc(Cl)c1 ZINC000095990722 563934263 /nfs/dbraw/zinc/93/42/63/563934263.db2.gz ZPEDZXKQPGOEOR-UHFFFAOYSA-N 1 2 312.735 3.658 50 30 DHEALO N#Cc1ccc(OCCC[N@@H+]2CCC(Cl)=C(Cl)C2)cc1 ZINC000095466682 185371776 /nfs/dbraw/zinc/37/17/76/185371776.db2.gz VSEASXQWPJABJL-UHFFFAOYSA-N 1 2 311.212 3.722 50 30 DHEALO N#Cc1ccc(OCCC[N@H+]2CCC(Cl)=C(Cl)C2)cc1 ZINC000095466682 185371777 /nfs/dbraw/zinc/37/17/77/185371777.db2.gz VSEASXQWPJABJL-UHFFFAOYSA-N 1 2 311.212 3.722 50 30 DHEALO C#CC[N@@H+](CC=C)Cc1nc(-c2ccc(Cl)cc2)oc1C ZINC000020472207 182221394 /nfs/dbraw/zinc/22/13/94/182221394.db2.gz IYNKRJVQBIETLG-UHFFFAOYSA-N 1 2 300.789 3.925 50 30 DHEALO C#CC[N@H+](CC=C)Cc1nc(-c2ccc(Cl)cc2)oc1C ZINC000020472207 182221396 /nfs/dbraw/zinc/22/13/96/182221396.db2.gz IYNKRJVQBIETLG-UHFFFAOYSA-N 1 2 300.789 3.925 50 30 DHEALO CCc1[nH+]c2cc(CNC(=O)c3cccnc3)ccc2n1C1CC1 ZINC000330033088 257260729 /nfs/dbraw/zinc/26/07/29/257260729.db2.gz WHNUIIQRRFREQD-UHFFFAOYSA-N 1 2 320.396 3.833 50 30 DHEALO C=CCn1c2ccccc2[nH+]c1NCc1ccc(OC)c(OC)c1 ZINC000000447253 519268407 /nfs/dbraw/zinc/26/84/07/519268407.db2.gz HAKWMIGCQDRCLJ-UHFFFAOYSA-N 1 2 323.396 3.852 50 30 DHEALO C=CCn1cc(C[N@@H+](C)[C@@H](C)c2nc(C)sc2C)c(C)n1 ZINC000055327117 519277164 /nfs/dbraw/zinc/27/71/64/519277164.db2.gz GKYPSKXQCWLLFG-LBPRGKRZSA-N 1 2 304.463 3.644 50 30 DHEALO C=CCn1cc(C[N@H+](C)[C@@H](C)c2nc(C)sc2C)c(C)n1 ZINC000055327117 519277172 /nfs/dbraw/zinc/27/71/72/519277172.db2.gz GKYPSKXQCWLLFG-LBPRGKRZSA-N 1 2 304.463 3.644 50 30 DHEALO CC(C)/[NH+]=C(\c1cccs1)N(CCC#N)Cc1cccnc1 ZINC000057991473 519386853 /nfs/dbraw/zinc/38/68/53/519386853.db2.gz VHQWHPYLKDTULS-LVZFUZTISA-N 1 2 312.442 3.714 50 30 DHEALO COc1cccc([C@H]2C[C@H]3C(=O)C=C[C@@H]2[N@H+]3Cc2ccccc2)c1 ZINC000036030381 563454727 /nfs/dbraw/zinc/45/47/27/563454727.db2.gz RSFVJJOVPVPUIC-AABGKKOBSA-N 1 2 319.404 3.561 50 30 DHEALO COc1cccc([C@H]2C[C@H]3C(=O)C=C[C@@H]2[N@@H+]3Cc2ccccc2)c1 ZINC000036030381 563454728 /nfs/dbraw/zinc/45/47/28/563454728.db2.gz RSFVJJOVPVPUIC-AABGKKOBSA-N 1 2 319.404 3.561 50 30 DHEALO N#Cc1c(F)cccc1NCc1ccccc1Cn1cc[nH+]c1 ZINC000069457568 563952962 /nfs/dbraw/zinc/95/29/62/563952962.db2.gz FCIBBPAQEMWFKP-UHFFFAOYSA-N 1 2 306.344 3.554 50 30 DHEALO CCN(CC)c1ccc(C=[NH+]Nc2nc3ccccc3n2C)cc1 ZINC000254384793 1037154234 /nfs/dbraw/zinc/15/42/34/1037154234.db2.gz GUVQXIGCDKKNLP-UHFFFAOYSA-N 1 2 321.428 3.866 50 30 DHEALO C=CC[C@H](C)NC(=O)Nc1cccc(-c2[nH+]cc3n2CCCC3)c1 ZINC000253392958 186303527 /nfs/dbraw/zinc/30/35/27/186303527.db2.gz MZMRFTQFZVLRBT-AWEZNQCLSA-N 1 2 324.428 3.973 50 30 DHEALO C=CCn1c(=S)n(C[NH+]2CCCCC2)nc1-c1ccccc1 ZINC000004628678 181130774 /nfs/dbraw/zinc/13/07/74/181130774.db2.gz GRWNEOBDKUMPKN-UHFFFAOYSA-N 1 2 314.458 3.710 50 30 DHEALO C=CCn1c2ccccc2n2cc(-c3ccc4c(c3)OCO4)[nH+]c21 ZINC000006753075 181383228 /nfs/dbraw/zinc/38/32/28/181383228.db2.gz WZRRNPYXRKEIPO-UHFFFAOYSA-N 1 2 317.348 3.871 50 30 DHEALO Cc1ccc(/C=C2/C[NH2+]C/C(=C/c3ccc(C)cc3)C2=O)cc1 ZINC000016953567 182065833 /nfs/dbraw/zinc/06/58/33/182065833.db2.gz PKCYYPHSCUSQDK-YZLQMOBTSA-N 1 2 303.405 3.943 50 30 in-vitro DHEALO N#Cc1ccc(C[NH+]2CCN(c3ccccc3)CC2)c(Cl)c1 ZINC000020109832 182187807 /nfs/dbraw/zinc/18/78/07/182187807.db2.gz ACBNMARLDLXIJT-UHFFFAOYSA-N 1 2 311.816 3.534 50 30 DHEALO CCOc1ccc(CC/[NH+]=C/c2ccccc2O)cc1OCC ZINC000057411822 184037394 /nfs/dbraw/zinc/03/73/94/184037394.db2.gz ITUCRAZTKKVJQD-XSFVSMFZSA-N 1 2 313.397 3.851 50 30 DHEALO CC(C)c1ccccc1NC(=S)NCCCn1cc[nH+]c1 ZINC000101678626 256570401 /nfs/dbraw/zinc/57/04/01/256570401.db2.gz NJQFRBYFJVEBOR-UHFFFAOYSA-N 1 2 302.447 3.604 50 30 DHEALO C=CCn1cc(C[N@@H+](C)[C@H](C)c2nc(C)sc2C)c(C)n1 ZINC000055327120 519277381 /nfs/dbraw/zinc/27/73/81/519277381.db2.gz GKYPSKXQCWLLFG-GFCCVEGCSA-N 1 2 304.463 3.644 50 30 DHEALO C=CCn1cc(C[N@H+](C)[C@H](C)c2nc(C)sc2C)c(C)n1 ZINC000055327120 519277384 /nfs/dbraw/zinc/27/73/84/519277384.db2.gz GKYPSKXQCWLLFG-GFCCVEGCSA-N 1 2 304.463 3.644 50 30 DHEALO CC[NH+](CC)CN1c2ccccc2/C(=N/c2ccccc2C)C1=O ZINC000027527874 520714401 /nfs/dbraw/zinc/71/44/01/520714401.db2.gz UXRFSEFFMHNNOJ-VZCXRCSSSA-N 1 2 321.424 3.762 50 30 DHEALO CCc1ccc(/C=C2\Oc3c(ccc(O)c3C[NH+](C)C)C2=O)cc1 ZINC000013811645 563389259 /nfs/dbraw/zinc/38/92/59/563389259.db2.gz ZNOZWIMRXMIOGX-WQRHYEAKSA-N 1 2 323.392 3.632 50 30 DHEALO Cc1ccc[nH+]c1NC=CC(=O)c1ccc(Br)cc1 ZINC000100245498 563548594 /nfs/dbraw/zinc/54/85/94/563548594.db2.gz BSPVLWCLDMXCKZ-CSKARUKUSA-N 1 2 317.186 3.961 50 30 DHEALO C=CCn1cc(C[N@H+]2CCC[C@@H]2c2cc(C(C)C)on2)c(C)n1 ZINC000055087991 563815853 /nfs/dbraw/zinc/81/58/53/563815853.db2.gz JCAVQPQEXYNUQR-QGZVFWFLSA-N 1 2 314.433 3.826 50 30 DHEALO C=CCn1cc(C[N@@H+]2CCC[C@@H]2c2cc(C(C)C)on2)c(C)n1 ZINC000055087991 563815856 /nfs/dbraw/zinc/81/58/56/563815856.db2.gz JCAVQPQEXYNUQR-QGZVFWFLSA-N 1 2 314.433 3.826 50 30 DHEALO N#CCCn1cc(CNc2cc[nH+]cc2F)c(-c2ccccc2)n1 ZINC000192149968 563885712 /nfs/dbraw/zinc/88/57/12/563885712.db2.gz RSTOFPVJZXNMJV-UHFFFAOYSA-N 1 2 321.359 3.610 50 30 DHEALO N#Cc1ccccc1C[N@@H+](Cc1ccsc1)C[C@@H]1CCCO1 ZINC000055099938 563926269 /nfs/dbraw/zinc/92/62/69/563926269.db2.gz JZYUOJBXLZDRGX-SFHVURJKSA-N 1 2 312.438 3.801 50 30 DHEALO N#Cc1ccccc1C[N@H+](Cc1ccsc1)C[C@@H]1CCCO1 ZINC000055099938 563926270 /nfs/dbraw/zinc/92/62/70/563926270.db2.gz JZYUOJBXLZDRGX-SFHVURJKSA-N 1 2 312.438 3.801 50 30 DHEALO N#Cc1cccc(-c2[nH+]ccn2CCSc2ccccn2)c1 ZINC000077354657 563927651 /nfs/dbraw/zinc/92/76/51/563927651.db2.gz PMHNNMYMZGDOGS-UHFFFAOYSA-N 1 2 306.394 3.609 50 30 DHEALO Cc1nc(C2([NH2+]Cc3ccc(C#N)cc3)CCCCCC2)no1 ZINC000058379898 184110646 /nfs/dbraw/zinc/11/06/46/184110646.db2.gz NMNHJXRVLMDDNN-UHFFFAOYSA-N 1 2 310.401 3.589 50 30 DHEALO C=CCn1c2ccccc2[nH+]c1NCc1ccc(OC)cc1O ZINC000000520789 519266889 /nfs/dbraw/zinc/26/68/89/519266889.db2.gz ZWWVELKZNLFILJ-UHFFFAOYSA-N 1 2 309.369 3.549 50 30 DHEALO COc1cccc(C(=O)/C=C/c2ccc(-n3cc[nH+]c3)c(F)c2)c1 ZINC000025060511 525780384 /nfs/dbraw/zinc/78/03/84/525780384.db2.gz SORYVGFOIRAQRM-SOFGYWHQSA-N 1 2 322.339 3.916 50 30 DHEALO C[N@@H+]1CCC[C@H]1C(=O)N[C@@H](c1c(F)cccc1F)C(F)(F)F ZINC000097236583 563513741 /nfs/dbraw/zinc/51/37/41/563513741.db2.gz NZTHRIXTPZYWID-JQWIXIFHSA-N 1 2 322.277 3.619 50 30 DHEALO C[N@H+]1CCC[C@H]1C(=O)N[C@@H](c1c(F)cccc1F)C(F)(F)F ZINC000097236583 563513742 /nfs/dbraw/zinc/51/37/42/563513742.db2.gz NZTHRIXTPZYWID-JQWIXIFHSA-N 1 2 322.277 3.619 50 30 DHEALO C=CC[NH+](CC=C)Cc1c(O)ccc2c3ccccc3c(=O)oc21 ZINC000000142641 563572466 /nfs/dbraw/zinc/57/24/66/563572466.db2.gz MHMJKBVYSKCGGB-UHFFFAOYSA-N 1 2 321.376 3.826 50 30 DHEALO Cc1ccc(C)c(OC2CC[NH+](C[C@@H](C#N)CCC#N)CC2)c1 ZINC000112559903 563699766 /nfs/dbraw/zinc/69/97/66/563699766.db2.gz VWSMWUCFMFKWLS-QGZVFWFLSA-N 1 2 311.429 3.590 50 30 DHEALO Cc1[nH+]c2ccccc2n1CCNc1c(F)cc(C#N)cc1F ZINC000084290477 563825362 /nfs/dbraw/zinc/82/53/62/563825362.db2.gz ZEINDZXTSQUJGZ-UHFFFAOYSA-N 1 2 312.323 3.607 50 30 DHEALO C[N@H+](Cc1cnn(-c2ccccc2)c1)Cc1cc(C#N)ccc1F ZINC000053906529 563883371 /nfs/dbraw/zinc/88/33/71/563883371.db2.gz RCUUMVSILOYCRB-UHFFFAOYSA-N 1 2 320.371 3.515 50 30 DHEALO C[N@@H+](Cc1cnn(-c2ccccc2)c1)Cc1cc(C#N)ccc1F ZINC000053906529 563883375 /nfs/dbraw/zinc/88/33/75/563883375.db2.gz RCUUMVSILOYCRB-UHFFFAOYSA-N 1 2 320.371 3.515 50 30 DHEALO Cc1[nH]cc(-c2c(C)c(-c3ccc(C)cc3)nc(N)c2C#N)[nH+]1 ZINC000067603738 563928218 /nfs/dbraw/zinc/92/82/18/563928218.db2.gz YBSUZZPKQYWGCJ-UHFFFAOYSA-N 1 2 303.369 3.518 50 30 DHEALO C=CC[NH+](CC=C)Cc1c(C)[nH]c2ccc(C(C)=O)cc2c1=O ZINC000008717951 563950218 /nfs/dbraw/zinc/95/02/18/563950218.db2.gz SEZQQHPOUMJMRF-UHFFFAOYSA-N 1 2 310.397 3.625 50 30 DHEALO N#Cc1cc(C[N@H+](Cc2ccco2)Cc2cccnc2)ccc1F ZINC000182062846 199380707 /nfs/dbraw/zinc/38/07/07/199380707.db2.gz AARWVTMPBDVBNH-UHFFFAOYSA-N 1 2 321.355 3.888 50 30 DHEALO N#Cc1cc(C[N@@H+](Cc2ccco2)Cc2cccnc2)ccc1F ZINC000182062846 199380708 /nfs/dbraw/zinc/38/07/08/199380708.db2.gz AARWVTMPBDVBNH-UHFFFAOYSA-N 1 2 321.355 3.888 50 30 DHEALO O=C1/C(=N/c2ccccc2)c2ccccc2N1C[NH+]1CCCCC1 ZINC000004091336 181072130 /nfs/dbraw/zinc/07/21/30/181072130.db2.gz PZDHTUMMPFEYDW-XUTLUUPISA-N 1 2 319.408 3.597 50 30 DHEALO C[N@H+](Cc1nc2ccccc2s1)Cc1ccc(C#N)cc1F ZINC000040023630 183028257 /nfs/dbraw/zinc/02/82/57/183028257.db2.gz DSDAQNCSOPRXBX-UHFFFAOYSA-N 1 2 311.385 3.939 50 30 DHEALO C[N@@H+](Cc1nc2ccccc2s1)Cc1ccc(C#N)cc1F ZINC000040023630 183028258 /nfs/dbraw/zinc/02/82/58/183028258.db2.gz DSDAQNCSOPRXBX-UHFFFAOYSA-N 1 2 311.385 3.939 50 30 DHEALO O=C(/C=C/c1[nH+]ccn1CC(F)(F)F)c1ccc(Cl)cc1 ZINC000060376199 184147403 /nfs/dbraw/zinc/14/74/03/184147403.db2.gz KNCZBLZURFYDSL-AATRIKPKSA-N 1 2 314.694 3.995 50 30 DHEALO C[N@@H+](CCCCCCCCC(=O)/C=N/O)Cc1ccccc1 ZINC000002214949 563919334 /nfs/dbraw/zinc/91/93/34/563919334.db2.gz XXMUAMDIEFEEKF-XDJHFCHBSA-N 1 2 304.434 3.878 50 30 DHEALO C=C(C)COc1ccccc1C[NH2+][C@@H](CC)c1nc(C)no1 ZINC000055392850 563816542 /nfs/dbraw/zinc/81/65/42/563816542.db2.gz RHGDJPJXHDJECC-HNNXBMFYSA-N 1 2 301.390 3.574 50 30 DHEALO C#CC[N@@H+](CC=C)Cc1nc(-c2ccc(OC)c(C)c2)oc1C ZINC000015063802 563840193 /nfs/dbraw/zinc/84/01/93/563840193.db2.gz NTVKNTSRQNIGBZ-UHFFFAOYSA-N 1 2 310.397 3.588 50 30 DHEALO C#CC[N@H+](CC=C)Cc1nc(-c2ccc(OC)c(C)c2)oc1C ZINC000015063802 563840195 /nfs/dbraw/zinc/84/01/95/563840195.db2.gz NTVKNTSRQNIGBZ-UHFFFAOYSA-N 1 2 310.397 3.588 50 30 DHEALO N#CCC[NH2+][C@H]1CCOc2ccc(-c3cccc(C#N)c3)cc21 ZINC000299804067 1013330138 /nfs/dbraw/zinc/33/01/38/1013330138.db2.gz WIRQFQQUGGXMHK-SFHVURJKSA-N 1 2 303.365 3.552 50 30 DHEALO CCCN(CC#N)C(=O)c1ccc(C)c(Oc2cc[nH+]cc2)c1 ZINC000079361613 185167016 /nfs/dbraw/zinc/16/70/16/185167016.db2.gz IZQKWZFHQBWLOX-UHFFFAOYSA-N 1 2 309.369 3.558 50 30 DHEALO [NH2+]=C(NOC(=O)Nc1ccccc1)c1cccc(C(F)(F)F)c1 ZINC000017015992 182068486 /nfs/dbraw/zinc/06/84/86/182068486.db2.gz XAWJCQBENLYXHC-UHFFFAOYSA-N 1 2 323.274 3.574 50 30 DHEALO C=CCOc1ccc(C[N@H+](C)Cc2csc([N+](=O)[O-])c2)cc1 ZINC000040149669 519031356 /nfs/dbraw/zinc/03/13/56/519031356.db2.gz YQOGSVGTQHYURH-UHFFFAOYSA-N 1 2 318.398 3.853 50 30 DHEALO C=CCOc1ccc(C[N@@H+](C)Cc2csc([N+](=O)[O-])c2)cc1 ZINC000040149669 519031358 /nfs/dbraw/zinc/03/13/58/519031358.db2.gz YQOGSVGTQHYURH-UHFFFAOYSA-N 1 2 318.398 3.853 50 30 DHEALO C=CCn1cc(C[NH2+]Cc2c(F)ccc(Cl)c2F)c(C)n1 ZINC000055281279 519280108 /nfs/dbraw/zinc/28/01/08/519280108.db2.gz ROKKNCCORPWXMY-UHFFFAOYSA-N 1 2 311.763 3.599 50 30 DHEALO CCO[C@@H](C)c1nc(C[N@H+](C)Cc2ccc(C#N)cc2)cs1 ZINC000071914904 563342163 /nfs/dbraw/zinc/34/21/63/563342163.db2.gz FSBJMCHMIAQFPY-ZDUSSCGKSA-N 1 2 315.442 3.744 50 30 DHEALO CCO[C@@H](C)c1nc(C[N@@H+](C)Cc2ccc(C#N)cc2)cs1 ZINC000071914904 563342165 /nfs/dbraw/zinc/34/21/65/563342165.db2.gz FSBJMCHMIAQFPY-ZDUSSCGKSA-N 1 2 315.442 3.744 50 30 DHEALO C=CC[N@@H+](Cc1cn2c(n1)nc(C)cc2C)Cc1cccs1 ZINC000060942803 563591940 /nfs/dbraw/zinc/59/19/40/563591940.db2.gz QUWHQCIEPLTGOQ-UHFFFAOYSA-N 1 2 312.442 3.596 50 30 DHEALO C=CC[N@H+](Cc1cn2c(n1)nc(C)cc2C)Cc1cccs1 ZINC000060942803 563591944 /nfs/dbraw/zinc/59/19/44/563591944.db2.gz QUWHQCIEPLTGOQ-UHFFFAOYSA-N 1 2 312.442 3.596 50 30 DHEALO CC(C)/[NH+]=C(/c1cccs1)N(CCC#N)Cc1cccnc1 ZINC000104136228 563672422 /nfs/dbraw/zinc/67/24/22/563672422.db2.gz VHQWHPYLKDTULS-JZJYNLBNSA-N 1 2 312.442 3.714 50 30 DHEALO N#Cc1cccnc1NCc1ccc[nH+]c1N1CCCCCCC1 ZINC000067649004 563928158 /nfs/dbraw/zinc/92/81/58/563928158.db2.gz JPGPGHGYAVVVRZ-UHFFFAOYSA-N 1 2 321.428 3.731 50 30 DHEALO Cc1cc2[nH+]cn(CCCOc3ccccc3C#N)c2cc1C ZINC000002881219 563941011 /nfs/dbraw/zinc/94/10/11/563941011.db2.gz MXCJBDUMYPXDRK-UHFFFAOYSA-N 1 2 305.381 3.994 50 30 DHEALO C[N@@H+]1CCc2c(c3cc(F)ccc3n2C#Cc2ccccc2)C1 ZINC000075567490 568418750 /nfs/dbraw/zinc/41/87/50/568418750.db2.gz HPKCQBHVECXYDR-UHFFFAOYSA-N 1 2 304.368 3.626 50 30 DHEALO C[N@H+]1CCc2c(c3cc(F)ccc3n2C#Cc2ccccc2)C1 ZINC000075567490 568418751 /nfs/dbraw/zinc/41/87/51/568418751.db2.gz HPKCQBHVECXYDR-UHFFFAOYSA-N 1 2 304.368 3.626 50 30 DHEALO CC(C)n1c[nH+]cc1/C=C\C(=O)c1ccc(OC(F)F)cc1 ZINC000606445367 1019544663 /nfs/dbraw/zinc/54/46/63/1019544663.db2.gz NKDKDCNRTGQMGD-YVMONPNESA-N 1 2 306.312 3.962 50 30 DHEALO CN(C)c1ccc(C=[NH+]Nc2cc(Cl)ccc2[N+](=O)[O-])cc1 ZINC000004358861 181101695 /nfs/dbraw/zinc/10/16/95/181101695.db2.gz UQEJLCHQJGQPQW-LICLKQGHSA-N 1 2 318.764 3.760 50 30 DHEALO C=CCNC(=O)c1ccccc1SCc1cn2ccccc2[nH+]1 ZINC000028271261 518943766 /nfs/dbraw/zinc/94/37/66/518943766.db2.gz HEVKWDBIGFJGJI-UHFFFAOYSA-N 1 2 323.421 3.542 50 30 DHEALO COC(=O)[C@@H]([NH2+]Cc1ccc(-c2ccccc2C#N)cc1)C(C)C ZINC000021301253 563935260 /nfs/dbraw/zinc/93/52/60/563935260.db2.gz ZQHINOUCNQKQEV-IBGZPJMESA-N 1 2 322.408 3.512 50 30 DHEALO Cc1ccc(C(=O)N(C)[C@H](C)CC#N)cc1Oc1cc[nH+]cc1 ZINC000079361746 185167158 /nfs/dbraw/zinc/16/71/58/185167158.db2.gz DLAVHBRYLXXCRD-CQSZACIVSA-N 1 2 309.369 3.557 50 30 DHEALO Cc1ccccc1NC1=[NH+]C[C@@H](c2ccc([N+](=O)[O-])cc2)S1 ZINC000003885638 181052141 /nfs/dbraw/zinc/05/21/41/181052141.db2.gz UZULWBMACAOYNU-HNNXBMFYSA-N 1 2 313.382 3.968 50 30 DHEALO O=[N+]([O-])c1ccc(N[NH+]=Cc2ccc(N3CCCC3)cc2)cc1 ZINC000004083505 181070415 /nfs/dbraw/zinc/07/04/15/181070415.db2.gz PXWGVJUYFWVCNP-QGOAFFKASA-N 1 2 310.357 3.641 50 30 DHEALO Cc1c(C#N)sc2nc(-c3ccccc3)nc(/[NH+]=C/N(C)C)c12 ZINC000004491399 181114083 /nfs/dbraw/zinc/11/40/83/181114083.db2.gz YKXZQSLMBXHEQV-VXLYETTFSA-N 1 2 321.409 3.760 50 30 DHEALO C[C@@H](CC(=O)Nc1cccc(Br)c1)n1cc[nH+]c1 ZINC000015734489 182014213 /nfs/dbraw/zinc/01/42/13/182014213.db2.gz LFFBAPVIDPAPLB-JTQLQIEISA-N 1 2 308.179 3.885 50 30 DHEALO CC/C(=[NH+]\CCc1ccc(OC)c(OC)c1)c1ccccc1O ZINC000018168934 182095608 /nfs/dbraw/zinc/09/56/08/182095608.db2.gz PROLRTUEHQZPBF-CAPFRKAQSA-N 1 2 313.397 3.851 50 30 DHEALO O=C(/C=C/c1[nH+]ccn1CC(F)(F)F)c1ccc(F)c(F)c1 ZINC000058313671 184104432 /nfs/dbraw/zinc/10/44/32/184104432.db2.gz WHVUFVBBGKCGIA-ONEGZZNKSA-N 1 2 316.229 3.620 50 30 DHEALO O=C(NCc1ccc(C2CC2)cc1)N1CCC(c2c[nH+]c[nH]2)CC1 ZINC000328588730 257266053 /nfs/dbraw/zinc/26/60/53/257266053.db2.gz NSRSAIWZKCJJJR-UHFFFAOYSA-N 1 2 324.428 3.581 50 30 DHEALO O=C(NCc1ccc(C2CC2)cc1)N1CCC(c2c[nH]c[nH+]2)CC1 ZINC000328588730 257266055 /nfs/dbraw/zinc/26/60/55/257266055.db2.gz NSRSAIWZKCJJJR-UHFFFAOYSA-N 1 2 324.428 3.581 50 30 DHEALO COc1cccc([C@@H]2C[C@H]3C(=O)C=C[C@@H]2[N@H+]3Cc2ccccc2)c1 ZINC000036030379 563454663 /nfs/dbraw/zinc/45/46/63/563454663.db2.gz RSFVJJOVPVPUIC-UFYCRDLUSA-N 1 2 319.404 3.561 50 30 DHEALO COc1cccc([C@@H]2C[C@H]3C(=O)C=C[C@@H]2[N@@H+]3Cc2ccccc2)c1 ZINC000036030379 563454665 /nfs/dbraw/zinc/45/46/65/563454665.db2.gz RSFVJJOVPVPUIC-UFYCRDLUSA-N 1 2 319.404 3.561 50 30 DHEALO N#Cc1cc(F)ccc1NCc1ccc(Cn2cc[nH+]c2)cc1 ZINC000096456916 563937197 /nfs/dbraw/zinc/93/71/97/563937197.db2.gz HZFFKWAOZPQZGF-UHFFFAOYSA-N 1 2 306.344 3.554 50 30 DHEALO FC(F)(F)c1ccc(C#CC[N@@H+]2CCO[C@@H]3CCCC[C@@H]32)cc1 ZINC000072312068 191119659 /nfs/dbraw/zinc/11/96/59/191119659.db2.gz PHAJKJHVDFNHMX-DLBZAZTESA-N 1 2 323.358 3.700 50 30 DHEALO FC(F)(F)c1ccc(C#CC[N@H+]2CCO[C@@H]3CCCC[C@@H]32)cc1 ZINC000072312068 191119661 /nfs/dbraw/zinc/11/96/61/191119661.db2.gz PHAJKJHVDFNHMX-DLBZAZTESA-N 1 2 323.358 3.700 50 30 DHEALO Cc1ccc(C(=O)ONC(=[NH2+])c2ccccc2Cl)c(Cl)c1 ZINC000008572671 526237010 /nfs/dbraw/zinc/23/70/10/526237010.db2.gz OMJBYPSSWFKDGO-UHFFFAOYSA-N 1 2 323.179 3.779 50 30 DHEALO Cc1cc(=[NH+]C=C2C(=O)c3ccccc3C2=O)c2ccccc2[nH]1 ZINC000002561902 563309162 /nfs/dbraw/zinc/30/91/62/563309162.db2.gz OSIWLDMJQQJMOW-UHFFFAOYSA-N 1 2 314.344 3.918 50 30 DHEALO Cc1cc(NC=C2C(=O)c3ccccc3C2=O)c2ccccc2[nH+]1 ZINC000002561902 563309163 /nfs/dbraw/zinc/30/91/63/563309163.db2.gz OSIWLDMJQQJMOW-UHFFFAOYSA-N 1 2 314.344 3.918 50 30 DHEALO C=CCc1ccccc1OC[C@@H](O)Cn1c(C)[nH+]c2ccccc21 ZINC000000318736 563840680 /nfs/dbraw/zinc/84/06/80/563840680.db2.gz SELFMZFUAAIBEZ-KRWDZBQOSA-N 1 2 322.408 3.513 50 30 DHEALO Cc1nc(/C=C/[NH+](C)C)c(C#N)c(-c2ccc(Cl)cc2)c1C#N ZINC000049581131 563852029 /nfs/dbraw/zinc/85/20/29/563852029.db2.gz SBGHDJITDUPNRL-CMDGGOBGSA-N 1 2 322.799 3.986 50 30 DHEALO FC(F)(F)c1ccc(C#CC[N@@H+]2CCO[C@H]3CCCC[C@@H]32)cc1 ZINC000072312067 191119792 /nfs/dbraw/zinc/11/97/92/191119792.db2.gz PHAJKJHVDFNHMX-IRXDYDNUSA-N 1 2 323.358 3.700 50 30 DHEALO FC(F)(F)c1ccc(C#CC[N@H+]2CCO[C@H]3CCCC[C@@H]32)cc1 ZINC000072312067 191119793 /nfs/dbraw/zinc/11/97/93/191119793.db2.gz PHAJKJHVDFNHMX-IRXDYDNUSA-N 1 2 323.358 3.700 50 30 DHEALO O=C1Nc2ccccc2C1=NNc1cc[nH+]c2cc(Cl)ccc12 ZINC000006475093 181343201 /nfs/dbraw/zinc/34/32/01/181343201.db2.gz GJHCMCHVUMIAFK-UHFFFAOYSA-N 1 2 322.755 3.657 50 30 DHEALO CC(=O)c1c(C)nc(-c2ccc(Cl)cc2)nc1[NH+]=CN(C)C ZINC000013147397 181834293 /nfs/dbraw/zinc/83/42/93/181834293.db2.gz DOKHPKPKRPPPSC-GIJQJNRQSA-N 1 2 316.792 3.529 50 30 DHEALO Cn1cc[nH+]c1[C@@H](Nc1c(F)cc(C#N)cc1F)c1ccccc1 ZINC000058324499 184105392 /nfs/dbraw/zinc/10/53/92/184105392.db2.gz YOHPHVBZLJMHOC-INIZCTEOSA-N 1 2 324.334 3.771 50 30 DHEALO CC[NH+](CC)c1ccc(NN=C2C(=O)C=Cc3ccccc32)cc1 ZINC000004347724 563327493 /nfs/dbraw/zinc/32/74/93/563327493.db2.gz XRTFOOCIJLGYGH-XDOYNYLZSA-N 1 2 319.408 3.945 50 30 DHEALO Cn1cc[nH+]c1[C@H](Nc1cccc(F)c1C#N)c1ccc(F)cc1 ZINC000053599756 563864235 /nfs/dbraw/zinc/86/42/35/563864235.db2.gz YIVDQHHQUGZFFH-QGZVFWFLSA-N 1 2 324.334 3.771 50 30 DHEALO C[NH+](C)Cc1c2c(ccc1O)C(=O)/C(=C/C=C/c1ccccc1)O2 ZINC000013540174 563466289 /nfs/dbraw/zinc/46/62/89/563466289.db2.gz AJSXKTMPEQNQES-CVCOPPNTSA-N 1 2 321.376 3.626 50 30 DHEALO Cc1[nH+]c2cc(/N=C/c3nc4ccccc4n3C)ccc2n1C ZINC000000239210 563580542 /nfs/dbraw/zinc/58/05/42/563580542.db2.gz DLHSJXWVQVVTPH-YBFXNURJSA-N 1 2 303.369 3.519 50 30 DHEALO C=CCc1ccccc1OC[C@H](O)Cn1c(C)[nH+]c2ccccc21 ZINC000000318737 563840417 /nfs/dbraw/zinc/84/04/17/563840417.db2.gz SELFMZFUAAIBEZ-QGZVFWFLSA-N 1 2 322.408 3.513 50 30 DHEALO N#Cc1ccc(NCc2cn3c([nH+]2)CCCC3)cc1C(F)(F)F ZINC000067371471 563949196 /nfs/dbraw/zinc/94/91/96/563949196.db2.gz KBFLYZNQDGJWNT-UHFFFAOYSA-N 1 2 320.318 3.722 50 30 DHEALO N#Cc1csc(CNc2ccccc2OCCn2cc[nH+]c2)c1 ZINC000095428812 185362318 /nfs/dbraw/zinc/36/23/18/185362318.db2.gz MRKQXDPMYAPXES-UHFFFAOYSA-N 1 2 324.409 3.507 50 30 DHEALO CCn1cc(C[N@H+](C)[C@@H](C)c2nc(C)sc2C)cc1C#N ZINC000072148191 191054926 /nfs/dbraw/zinc/05/49/26/191054926.db2.gz ARWWNQQGWQZWJT-NSHDSACASA-N 1 2 302.447 3.646 50 30 DHEALO CCn1cc(C[N@@H+](C)[C@@H](C)c2nc(C)sc2C)cc1C#N ZINC000072148191 191054928 /nfs/dbraw/zinc/05/49/28/191054928.db2.gz ARWWNQQGWQZWJT-NSHDSACASA-N 1 2 302.447 3.646 50 30 DHEALO COc1ccc(-c2cc3[nH+]c4ccccc4n3c(N)c2C#N)cc1 ZINC000005827040 181287728 /nfs/dbraw/zinc/28/77/28/181287728.db2.gz YBIXMOPQHGILHP-UHFFFAOYSA-N 1 2 314.348 3.617 50 30 DHEALO C[C@@H]1c2cc3c(cc2C2(CCCC2)C[N@H+]1CCC#N)OCCO3 ZINC000058571526 184122581 /nfs/dbraw/zinc/12/25/81/184122581.db2.gz PVTQGENRLIQQLW-CQSZACIVSA-N 1 2 312.413 3.560 50 30 DHEALO C[C@@H]1c2cc3c(cc2C2(CCCC2)C[N@@H+]1CCC#N)OCCO3 ZINC000058571526 184122583 /nfs/dbraw/zinc/12/25/83/184122583.db2.gz PVTQGENRLIQQLW-CQSZACIVSA-N 1 2 312.413 3.560 50 30 DHEALO C=C(C)COc1c(C[N@H+](C)[C@@H](C)c2ccon2)cccc1OC ZINC000055284892 518609363 /nfs/dbraw/zinc/60/93/63/518609363.db2.gz QMPZSULUEQQTGC-AWEZNQCLSA-N 1 2 316.401 3.831 50 30 DHEALO C=C(C)COc1c(C[N@@H+](C)[C@@H](C)c2ccon2)cccc1OC ZINC000055284892 518609369 /nfs/dbraw/zinc/60/93/69/518609369.db2.gz QMPZSULUEQQTGC-AWEZNQCLSA-N 1 2 316.401 3.831 50 30 DHEALO O=C1/C(=C/c2ccccc2F)C[NH2+]C/C1=C\c1ccccc1F ZINC000034009101 563446351 /nfs/dbraw/zinc/44/63/51/563446351.db2.gz NIVYQYSNRUIFIF-KAVGSWPWSA-N 1 2 311.331 3.604 50 30 DHEALO N#CCC[NH+]1CCC(C(O)(c2ccccc2)c2ccccc2)CC1 ZINC000013011691 563876227 /nfs/dbraw/zinc/87/62/27/563876227.db2.gz GCIWOQYSTOVOSS-UHFFFAOYSA-N 1 2 320.436 3.548 50 30 DHEALO C[C@@H](NC(=O)C1(C#N)CCCCC1)c1cccc(-n2cc[nH+]c2)c1 ZINC000076067588 563912253 /nfs/dbraw/zinc/91/22/53/563912253.db2.gz STMZTSTYHCGTRV-OAHLLOKOSA-N 1 2 322.412 3.524 50 30 DHEALO N#Cc1c(F)cccc1N1CCC(c2[nH]c3ccccc3[nH+]2)CC1 ZINC000029527978 563941244 /nfs/dbraw/zinc/94/12/44/563941244.db2.gz BPUMGRBGSNSHKG-UHFFFAOYSA-N 1 2 320.371 3.958 50 30 DHEALO Cn1cc[nH+]c1CNc1ccc(Oc2ccccc2C#N)c(F)c1 ZINC000095412022 185357701 /nfs/dbraw/zinc/35/77/01/185357701.db2.gz ARADTMPWRODGRM-UHFFFAOYSA-N 1 2 322.343 3.835 50 30 DHEALO C=CCSc1[nH+]cnc2c1cnn2-c1ccc(Cl)cc1 ZINC000004341633 181099780 /nfs/dbraw/zinc/09/97/80/181099780.db2.gz DYSAYVXWMSWJSJ-UHFFFAOYSA-N 1 2 302.790 3.747 50 30 DHEALO O=C(C[NH+]1CCCCC1)Nc1nnc(C2CCCCC2)s1 ZINC000020160554 182194090 /nfs/dbraw/zinc/19/40/90/182194090.db2.gz NLDIQLPSZGEULP-UHFFFAOYSA-N 1 2 308.451 3.660 50 30 DHEALO C=CCCC(=O)N(Cc1[nH]cc[nH+]1)c1cc(C)ccc1Cl ZINC000408515732 257256128 /nfs/dbraw/zinc/25/61/28/257256128.db2.gz ZDHZGHPBFMOWMG-UHFFFAOYSA-N 1 2 303.793 3.871 50 30 DHEALO O=C(Nc1cc(Cl)c(O)c(Cl)c1)[C@H]1C[NH+]2CCC1CC2 ZINC000328586997 257266006 /nfs/dbraw/zinc/26/60/06/257266006.db2.gz JRTVHYXUQQIBFU-JTQLQIEISA-N 1 2 315.200 3.629 50 30 DHEALO CC(=O)c1ccc(C#N)c(NCc2ccccc2-n2cc[nH+]c2)c1 ZINC000195575646 563919777 /nfs/dbraw/zinc/91/97/77/563919777.db2.gz GYZTZCRDYUHUGH-UHFFFAOYSA-N 1 2 316.364 3.559 50 30 DHEALO COc1ccc(OC)c(/C=[NH+]/CCc2c[nH]c3ccccc23)c1 ZINC000004827309 181158382 /nfs/dbraw/zinc/15/83/82/181158382.db2.gz AFXTWPFQVNEEOG-UDWIEESQSA-N 1 2 308.381 3.847 50 30 DHEALO C[C@H]1c2cc3c(cc2C2(CCCC2)C[N@H+]1CCC#N)OCCO3 ZINC000058571529 184122518 /nfs/dbraw/zinc/12/25/18/184122518.db2.gz PVTQGENRLIQQLW-AWEZNQCLSA-N 1 2 312.413 3.560 50 30 DHEALO C[C@H]1c2cc3c(cc2C2(CCCC2)C[N@@H+]1CCC#N)OCCO3 ZINC000058571529 184122520 /nfs/dbraw/zinc/12/25/20/184122520.db2.gz PVTQGENRLIQQLW-AWEZNQCLSA-N 1 2 312.413 3.560 50 30 DHEALO COc1cccc(C(=O)/C=C\c2ccc(-n3cc[nH+]c3)c(F)c2)c1 ZINC000096991204 257212068 /nfs/dbraw/zinc/21/20/68/257212068.db2.gz SORYVGFOIRAQRM-VURMDHGXSA-N 1 2 322.339 3.916 50 30 DHEALO CN(C)/C=[NH+]/c1nc(-c2ccc(Br)cc2)cs1 ZINC000056897719 337363472 /nfs/dbraw/zinc/36/34/72/337363472.db2.gz GABPPHKVFPSMLP-RIYZIHGNSA-N 1 2 310.220 3.794 50 30 DHEALO O=[N+]([O-])c1cccc(/C(=[NH+]/c2nccs2)N2CCCCC2)c1 ZINC000000313005 563239829 /nfs/dbraw/zinc/23/98/29/563239829.db2.gz IADAKFAFSYAYGX-VKAVYKQESA-N 1 2 316.386 3.616 50 30 DHEALO O=C(/C=C\c1[nH+]ccn1CC(F)(F)F)c1ccc(Cl)cc1 ZINC000096297231 563936151 /nfs/dbraw/zinc/93/61/51/563936151.db2.gz KNCZBLZURFYDSL-WAYWQWQTSA-N 1 2 314.694 3.995 50 30 DHEALO CC1(C#N)CC[NH+](Cc2cccc(F)c2C(F)(F)F)CC1 ZINC000670443539 563943888 /nfs/dbraw/zinc/94/38/88/563943888.db2.gz KDDGKPRAXPXJAV-UHFFFAOYSA-N 1 2 300.299 3.970 50 30 DHEALO CC(C)c1[nH+]c2ccccc2n1CC(=O)Nc1ccc(C#N)cc1 ZINC000006365217 181334521 /nfs/dbraw/zinc/33/45/21/181334521.db2.gz FJDTUSPVINLAOG-UHFFFAOYSA-N 1 2 318.380 3.670 50 30 DHEALO C[NH+]=C(Nc1cccc(C(F)(F)F)c1)c1cccc([N+](=O)[O-])c1 ZINC000020405184 182215323 /nfs/dbraw/zinc/21/53/23/182215323.db2.gz LRFDCSNEOYNERT-UHFFFAOYSA-N 1 2 323.274 3.911 50 30 DHEALO C#CC[N@@H+](CC(=O)Nc1ccccc1CC)Cc1ccc(C)cc1 ZINC000058003759 518255147 /nfs/dbraw/zinc/25/51/47/518255147.db2.gz PVEARGVOMUPLAD-UHFFFAOYSA-N 1 2 320.436 3.631 50 30 DHEALO C#CC[N@H+](CC(=O)Nc1ccccc1CC)Cc1ccc(C)cc1 ZINC000058003759 518255150 /nfs/dbraw/zinc/25/51/50/518255150.db2.gz PVEARGVOMUPLAD-UHFFFAOYSA-N 1 2 320.436 3.631 50 30 DHEALO CCc1[nH+]c(SCC#N)nc(N)c1-c1ccc(Cl)cc1 ZINC000024989584 522409202 /nfs/dbraw/zinc/40/92/02/522409202.db2.gz FOXPVUFDJZISJA-UHFFFAOYSA-N 1 2 304.806 3.557 50 30 DHEALO CCCCCCCCCN(C)C(=O)NCCCn1cc[nH+]c1 ZINC000103008374 563664556 /nfs/dbraw/zinc/66/45/56/563664556.db2.gz ZEWLJUCFTWNORK-UHFFFAOYSA-N 1 2 308.470 3.665 50 30 DHEALO Clc1ccc(C[NH+]2CCN(/N=C/c3cccs3)CC2)cc1 ZINC000019773038 182145200 /nfs/dbraw/zinc/14/52/00/182145200.db2.gz PLIADARKKRSWPG-LDADJPATSA-N 1 2 319.861 3.553 50 30 DHEALO O=C1C[C@@H](c2ccccc2)CC2=C1C[N@@H+](C1CCCCC1)CN2 ZINC000019913600 182163625 /nfs/dbraw/zinc/16/36/25/182163625.db2.gz UHGGFMAPBFYNMG-INIZCTEOSA-N 1 2 310.441 3.583 50 30 DHEALO O=C1C[C@@H](c2ccccc2)CC2=C1C[N@H+](C1CCCCC1)CN2 ZINC000019913600 182163626 /nfs/dbraw/zinc/16/36/26/182163626.db2.gz UHGGFMAPBFYNMG-INIZCTEOSA-N 1 2 310.441 3.583 50 30 DHEALO C(=[NH+]/CC1(c2ccccc2)CCOCC1)\c1ccc2c(c1)OCO2 ZINC000524734291 257213607 /nfs/dbraw/zinc/21/36/07/257213607.db2.gz QRFHWCQFVHTXNN-FYJGNVAPSA-N 1 2 323.392 3.583 50 30 DHEALO C=C(C)COc1cccc(C[N@@H+](Cc2nccn2C)C2CC2)c1 ZINC000055282381 518619862 /nfs/dbraw/zinc/61/98/62/518619862.db2.gz XOENXKATLKUHCY-UHFFFAOYSA-N 1 2 311.429 3.540 50 30 DHEALO C=C(C)COc1cccc(C[N@H+](Cc2nccn2C)C2CC2)c1 ZINC000055282381 518619866 /nfs/dbraw/zinc/61/98/66/518619866.db2.gz XOENXKATLKUHCY-UHFFFAOYSA-N 1 2 311.429 3.540 50 30 DHEALO CN(C)c1ccc(C=[NH+]Nc2c(Cl)cncc2Cl)cc1 ZINC000004348004 563327537 /nfs/dbraw/zinc/32/75/37/563327537.db2.gz DZXOUGCEFLOURP-CNHKJKLMSA-N 1 2 309.200 3.900 50 30 DHEALO C=CC[N@H+](Cc1ccc(F)cc1)Cc1cnc(SCC)nc1 ZINC000055153435 563816174 /nfs/dbraw/zinc/81/61/74/563816174.db2.gz ZNNQHKJDRUGEAY-UHFFFAOYSA-N 1 2 317.433 3.916 50 30 DHEALO C=CC[N@@H+](Cc1ccc(F)cc1)Cc1cnc(SCC)nc1 ZINC000055153435 563816177 /nfs/dbraw/zinc/81/61/77/563816177.db2.gz ZNNQHKJDRUGEAY-UHFFFAOYSA-N 1 2 317.433 3.916 50 30 DHEALO C=CCn1c2ccccc2[nH+]c1NCc1cccc(OC)c1OC ZINC000009262009 563954509 /nfs/dbraw/zinc/95/45/09/563954509.db2.gz GUWIFJCJQCGNMR-UHFFFAOYSA-N 1 2 323.396 3.852 50 30 DHEALO C[N@H+](Cc1ncc(-c2ccccc2)o1)Cc1ccc(C#N)cc1 ZINC000083862070 192387348 /nfs/dbraw/zinc/38/73/48/192387348.db2.gz RYMLZVCDHBQHBI-UHFFFAOYSA-N 1 2 303.365 3.845 50 30 DHEALO C[N@@H+](Cc1ncc(-c2ccccc2)o1)Cc1ccc(C#N)cc1 ZINC000083862070 192387351 /nfs/dbraw/zinc/38/73/51/192387351.db2.gz RYMLZVCDHBQHBI-UHFFFAOYSA-N 1 2 303.365 3.845 50 30 DHEALO CC(=NOC(=O)Nc1ccccc1)c1ccc(-n2cc[nH+]c2)cc1 ZINC000005177843 181213855 /nfs/dbraw/zinc/21/38/55/181213855.db2.gz XUEYLQHOYCUGOO-KGENOOAVSA-N 1 2 320.352 3.845 50 30 DHEALO C[C@H](CC(=O)Nc1cccc(Br)c1)n1cc[nH+]c1 ZINC000015734490 182014015 /nfs/dbraw/zinc/01/40/15/182014015.db2.gz LFFBAPVIDPAPLB-SNVBAGLBSA-N 1 2 308.179 3.885 50 30 DHEALO N#Cc1c(F)cccc1N1CCC[C@@H](c2[nH]c3ccccc3[nH+]2)C1 ZINC000071793324 184843191 /nfs/dbraw/zinc/84/31/91/184843191.db2.gz ZTVMTXDSFAUKJW-CYBMUJFWSA-N 1 2 320.371 3.958 50 30 DHEALO CCOc1ccc2nc(NC(=O)C[NH+]3CCCCC3)sc2c1 ZINC000049622769 563702259 /nfs/dbraw/zinc/70/22/59/563702259.db2.gz GSBRXXBBLVONMQ-UHFFFAOYSA-N 1 2 319.430 3.769 50 30 DHEALO C=C(C)C[N@@H+](CC)Cc1nc(Cc2ccccc2Cl)no1 ZINC000014951515 563840052 /nfs/dbraw/zinc/84/00/52/563840052.db2.gz BRQUOQGEUMGAKO-UHFFFAOYSA-N 1 2 305.809 3.712 50 30 DHEALO C=C(C)C[N@H+](CC)Cc1nc(Cc2ccccc2Cl)no1 ZINC000014951515 563840054 /nfs/dbraw/zinc/84/00/54/563840054.db2.gz BRQUOQGEUMGAKO-UHFFFAOYSA-N 1 2 305.809 3.712 50 30 DHEALO CCN(CC)c1ccc(C=[NH+]Nc2ccccc2[N+](=O)[O-])cc1 ZINC000004045040 181067015 /nfs/dbraw/zinc/06/70/15/181067015.db2.gz YHPMEURPDHHXNH-QGOAFFKASA-N 1 2 312.373 3.887 50 30 DHEALO CN(C)/C=[NH+]/c1ncc(-c2ccc(Br)s2)s1 ZINC000004400992 181107229 /nfs/dbraw/zinc/10/72/29/181107229.db2.gz DNVVAKAKVUCSRS-AWNIVKPZSA-N 1 2 316.249 3.856 50 30 DHEALO N#Cc1ccc(C[NH+]2CCN(c3ccccc3Cl)CC2)cc1 ZINC000024574660 182383804 /nfs/dbraw/zinc/38/38/04/182383804.db2.gz COONVAASQINFCL-UHFFFAOYSA-N 1 2 311.816 3.534 50 30 DHEALO C[N@H+]1C=CC(C(=O)N=NC=C2C(=O)C=Cc3ccccc32)=CC1 ZINC000409415865 336226838 /nfs/dbraw/zinc/22/68/38/336226838.db2.gz SJLUSMYPTLDODI-ZQFDHWOPSA-N 1 2 305.337 3.818 50 30 DHEALO C[N@@H+]1C=CC(C(=O)N=NC=C2C(=O)C=Cc3ccccc32)=CC1 ZINC000409415865 336226839 /nfs/dbraw/zinc/22/68/39/336226839.db2.gz SJLUSMYPTLDODI-ZQFDHWOPSA-N 1 2 305.337 3.818 50 30 DHEALO Cc1ccccc1C(=O)ONC(=[NH2+])c1ccc(Cl)cc1Cl ZINC000005010400 563328044 /nfs/dbraw/zinc/32/80/44/563328044.db2.gz GKNLCQACLOCJGC-UHFFFAOYSA-N 1 2 323.179 3.779 50 30 DHEALO O=C(C[NH+]1CCCCC1)Nc1nc(-c2ccccc2)cs1 ZINC000049577551 563467391 /nfs/dbraw/zinc/46/73/91/563467391.db2.gz PDVKKPPJQYQTPP-UHFFFAOYSA-N 1 2 301.415 3.884 50 30 DHEALO N#Cc1cc(C(F)(F)F)ccc1N1CCC(n2cc[nH+]c2)CC1 ZINC000096466416 563483754 /nfs/dbraw/zinc/48/37/54/563483754.db2.gz WOQDBPISHTXBGJ-UHFFFAOYSA-N 1 2 320.318 3.615 50 30 DHEALO CCOC(=O)c1c(-c2ccc(F)cc2)csc1/[NH+]=C/N(C)C ZINC000100838881 563645325 /nfs/dbraw/zinc/64/53/25/563645325.db2.gz PERKZDYKCWGIEF-VCHYOVAHSA-N 1 2 320.389 3.952 50 30 DHEALO CCOC(=O)c1cc(-c2ccccc2)sc1[NH+]=CN(C)C ZINC000252597085 563917383 /nfs/dbraw/zinc/91/73/83/563917383.db2.gz COZUWGMIBZZPRW-UHFFFAOYSA-N 1 2 302.399 3.813 50 30 DHEALO O=C(/C=C\c1[nH+]ccn1CC(F)(F)F)c1ccc(F)c(F)c1 ZINC000096316208 563936312 /nfs/dbraw/zinc/93/63/12/563936312.db2.gz WHVUFVBBGKCGIA-ARJAWSKDSA-N 1 2 316.229 3.620 50 30 DHEALO CCc1[nH+]c2c(c3[nH]c4ccccc4c31)C(=NN)CC(C)(C)C2 ZINC000018118111 182094164 /nfs/dbraw/zinc/09/41/64/182094164.db2.gz VJHQAAHSVOHRDL-HZHRSRAPSA-N 1 2 306.413 3.914 50 30 DHEALO O=C1C[C@H](c2ccccc2)CC2=C1C[N@@H+](C1CCCCC1)CN2 ZINC000019913602 182163701 /nfs/dbraw/zinc/16/37/01/182163701.db2.gz UHGGFMAPBFYNMG-MRXNPFEDSA-N 1 2 310.441 3.583 50 30 DHEALO O=C1C[C@H](c2ccccc2)CC2=C1C[N@H+](C1CCCCC1)CN2 ZINC000019913602 182163702 /nfs/dbraw/zinc/16/37/02/182163702.db2.gz UHGGFMAPBFYNMG-MRXNPFEDSA-N 1 2 310.441 3.583 50 30 DHEALO CC(C)=C1Oc2c(ccc(O)c2C[N@H+](C)Cc2ccccc2)C1=O ZINC000041514651 183196121 /nfs/dbraw/zinc/19/61/21/183196121.db2.gz ANHNFBNRSCBCFH-UHFFFAOYSA-N 1 2 323.392 3.893 50 30 biogenic DHEALO CC(C)=C1Oc2c(ccc(O)c2C[N@@H+](C)Cc2ccccc2)C1=O ZINC000041514651 183196122 /nfs/dbraw/zinc/19/61/22/183196122.db2.gz ANHNFBNRSCBCFH-UHFFFAOYSA-N 1 2 323.392 3.893 50 30 biogenic DHEALO CC[C@H](CC#N)NC(=O)Nc1cccc(Oc2cc[nH+]cc2)c1 ZINC000157437684 197187342 /nfs/dbraw/zinc/18/73/42/197187342.db2.gz UWFGRXFPVOAHPW-CYBMUJFWSA-N 1 2 310.357 3.688 50 30 DHEALO C=CC[N@H+](Cc1nc2ccccc2n1C)Cc1cccc(OC)c1 ZINC000055414158 518800760 /nfs/dbraw/zinc/80/07/60/518800760.db2.gz RSDFCMLUQRZJPI-UHFFFAOYSA-N 1 2 321.424 3.770 50 30 DHEALO C=CC[N@@H+](Cc1nc2ccccc2n1C)Cc1cccc(OC)c1 ZINC000055414158 518800764 /nfs/dbraw/zinc/80/07/64/518800764.db2.gz RSDFCMLUQRZJPI-UHFFFAOYSA-N 1 2 321.424 3.770 50 30 DHEALO C=CCO/N=C(\Cn1cc[nH+]c1)c1ccc(Cl)cc1Cl ZINC000034781604 518968510 /nfs/dbraw/zinc/96/85/10/518968510.db2.gz ROYVDVODOWHBJB-NBVRZTHBSA-N 1 2 310.184 3.797 50 30 DHEALO C=CCn1cc(C[N@H+](Cc2ccco2)Cc2ccccn2)c(C)n1 ZINC000055252980 519278036 /nfs/dbraw/zinc/27/80/36/519278036.db2.gz AGAJSWPLEDGOOS-UHFFFAOYSA-N 1 2 322.412 3.568 50 30 DHEALO C=CCn1cc(C[N@@H+](Cc2ccco2)Cc2ccccn2)c(C)n1 ZINC000055252980 519278042 /nfs/dbraw/zinc/27/80/42/519278042.db2.gz AGAJSWPLEDGOOS-UHFFFAOYSA-N 1 2 322.412 3.568 50 30 DHEALO N#CCCN(CC1CC1)C(=O)c1ccc(Oc2cc[nH+]cc2)cc1 ZINC000079310150 526453040 /nfs/dbraw/zinc/45/30/40/526453040.db2.gz NYSXKNKLPDPASC-UHFFFAOYSA-N 1 2 321.380 3.640 50 30 DHEALO C=CC[N@@H+](Cc1c(C)nn(C)c1Cl)Cc1cccc(OC)c1 ZINC000055165933 563815668 /nfs/dbraw/zinc/81/56/68/563815668.db2.gz UGOIITQLNXDFTI-UHFFFAOYSA-N 1 2 319.836 3.579 50 30 DHEALO O=C(C[NH+]1CCC(Cc2ccccc2)CC1)Nc1nccs1 ZINC000051507588 563469044 /nfs/dbraw/zinc/46/90/44/563469044.db2.gz UKKWILBQNXKLAC-UHFFFAOYSA-N 1 2 315.442 3.686 50 30 DHEALO CCc1[nH+]c(SCCC#N)nc(N)c1-c1ccc(Cl)cc1 ZINC000012728253 563813829 /nfs/dbraw/zinc/81/38/29/563813829.db2.gz NSASGHKVMXFXEF-UHFFFAOYSA-N 1 2 318.833 3.947 50 30 DHEALO C=CC[N@H+](Cc1c(C)nn(C)c1Cl)Cc1cccc(OC)c1 ZINC000055165933 563815666 /nfs/dbraw/zinc/81/56/66/563815666.db2.gz UGOIITQLNXDFTI-UHFFFAOYSA-N 1 2 319.836 3.579 50 30 DHEALO C=CC[N@@H+](Cc1c(C)nn(C)c1Cl)Cc1ccc(F)cc1 ZINC000055393430 563816998 /nfs/dbraw/zinc/81/69/98/563816998.db2.gz GXFKYZWEWCPKJU-UHFFFAOYSA-N 1 2 307.800 3.709 50 30 DHEALO C=CC[N@H+](Cc1c(C)nn(C)c1Cl)Cc1ccc(F)cc1 ZINC000055393430 563817001 /nfs/dbraw/zinc/81/70/01/563817001.db2.gz GXFKYZWEWCPKJU-UHFFFAOYSA-N 1 2 307.800 3.709 50 30 DHEALO Cc1cccc(-c2ncc(C[N@@H+]3CCC[C@](C)(C#N)C3)cn2)c1 ZINC000670444280 563944176 /nfs/dbraw/zinc/94/41/76/563944176.db2.gz RGVYFGFRDJIVNZ-LJQANCHMSA-N 1 2 306.413 3.578 50 30 DHEALO Cc1cccc(-c2ncc(C[N@H+]3CCC[C@](C)(C#N)C3)cn2)c1 ZINC000670444280 563944177 /nfs/dbraw/zinc/94/41/77/563944177.db2.gz RGVYFGFRDJIVNZ-LJQANCHMSA-N 1 2 306.413 3.578 50 30 DHEALO CCOc1cc2c(cc1C[N@H+](CCC#N)CC1CC1)O[C@@H](C)C2 ZINC000072308451 1013736388 /nfs/dbraw/zinc/73/63/88/1013736388.db2.gz MUXYUHUBLXCRCZ-AWEZNQCLSA-N 1 2 314.429 3.534 50 30 DHEALO CCOc1cc2c(cc1C[N@@H+](CCC#N)CC1CC1)O[C@@H](C)C2 ZINC000072308451 1013736400 /nfs/dbraw/zinc/73/64/00/1013736400.db2.gz MUXYUHUBLXCRCZ-AWEZNQCLSA-N 1 2 314.429 3.534 50 30 DHEALO N#CCC[N@@H+](Cc1cc(Cl)ccc1Cl)C[C@H]1CCOC1 ZINC000095401481 185354667 /nfs/dbraw/zinc/35/46/67/185354667.db2.gz ZFQMKTFHHSKSFI-GFCCVEGCSA-N 1 2 313.228 3.746 50 30 DHEALO N#CCC[N@H+](Cc1cc(Cl)ccc1Cl)C[C@H]1CCOC1 ZINC000095401481 185354668 /nfs/dbraw/zinc/35/46/68/185354668.db2.gz ZFQMKTFHHSKSFI-GFCCVEGCSA-N 1 2 313.228 3.746 50 30 DHEALO CC(Cc1[nH]c2ccccc2[nH+]1)N=Nc1ccc([N+](=O)[O-])cc1 ZINC000004946843 181177950 /nfs/dbraw/zinc/17/79/50/181177950.db2.gz LAOYBNVXHKNRST-ODLFYWEKSA-N 1 2 309.329 3.502 50 30 DHEALO CC[NH+](CC)Cc1c2c(ccc1O)C(=O)/C(=C/c1ccccc1)O2 ZINC000022625605 182329051 /nfs/dbraw/zinc/32/90/51/182329051.db2.gz YMMUVWQKDJFTGY-PDGQHHTCSA-N 1 2 323.392 3.850 50 30 DHEALO C[C@@H]([NH2+]Cc1ncc(Br)s1)c1ccc(C#N)cc1 ZINC000330032044 257260962 /nfs/dbraw/zinc/26/09/62/257260962.db2.gz HKVZILQZAXMOQV-SECBINFHSA-N 1 2 322.231 3.628 50 30 DHEALO C=CCc1cc(C)ccc1C[C@H](O)Cn1c(C)[nH+]c2ccccc21 ZINC000000072753 519130358 /nfs/dbraw/zinc/13/03/58/519130358.db2.gz LSMVFKXHKZIEER-IBGZPJMESA-N 1 2 320.436 3.985 50 30 DHEALO CCO[C@H](C)c1nc(C[N@H+](C)Cc2ccc(C#N)cc2)cs1 ZINC000071914905 563341978 /nfs/dbraw/zinc/34/19/78/563341978.db2.gz FSBJMCHMIAQFPY-CYBMUJFWSA-N 1 2 315.442 3.744 50 30 DHEALO CCO[C@H](C)c1nc(C[N@@H+](C)Cc2ccc(C#N)cc2)cs1 ZINC000071914905 563341979 /nfs/dbraw/zinc/34/19/79/563341979.db2.gz FSBJMCHMIAQFPY-CYBMUJFWSA-N 1 2 315.442 3.744 50 30 DHEALO C[N@@H+]1CCC[C@@H]1C(=O)N[C@@H](c1c(F)cccc1F)C(F)(F)F ZINC000097236582 563513922 /nfs/dbraw/zinc/51/39/22/563513922.db2.gz NZTHRIXTPZYWID-PWSUYJOCSA-N 1 2 322.277 3.619 50 30 DHEALO C[N@H+]1CCC[C@@H]1C(=O)N[C@@H](c1c(F)cccc1F)C(F)(F)F ZINC000097236582 563513925 /nfs/dbraw/zinc/51/39/25/563513925.db2.gz NZTHRIXTPZYWID-PWSUYJOCSA-N 1 2 322.277 3.619 50 30 DHEALO C=CCn1c2ccccc2[nH+]c1NCc1ccc(N(C)C)cc1 ZINC000000532157 563665808 /nfs/dbraw/zinc/66/58/08/563665808.db2.gz JWBULUZBRAMZOK-UHFFFAOYSA-N 1 2 306.413 3.900 50 30 DHEALO C[N@H+](CC(=O)Nc1nccs1)Cc1ccc(Cl)s1 ZINC000044875230 563684753 /nfs/dbraw/zinc/68/47/53/563684753.db2.gz RWSHZGOHPUOTCF-UHFFFAOYSA-N 1 2 301.824 3.578 50 30 DHEALO C[N@@H+](CC(=O)Nc1nccs1)Cc1ccc(Cl)s1 ZINC000044875230 563684758 /nfs/dbraw/zinc/68/47/58/563684758.db2.gz RWSHZGOHPUOTCF-UHFFFAOYSA-N 1 2 301.824 3.578 50 30 DHEALO N#Cc1c(CSc2[nH+]cc3ccccn32)cn2ccccc12 ZINC000048313286 563696486 /nfs/dbraw/zinc/69/64/86/563696486.db2.gz VSUQYEFUJBQABF-UHFFFAOYSA-N 1 2 304.378 3.751 50 30 DHEALO Cc1cc(C[N@@H+](C)CCC#N)cc(C)c1OCC(F)(F)F ZINC000054394261 563912949 /nfs/dbraw/zinc/91/29/49/563912949.db2.gz BRAZMNRURVHYBC-UHFFFAOYSA-N 1 2 300.324 3.590 50 30 DHEALO Cc1cc(C[N@H+](C)CCC#N)cc(C)c1OCC(F)(F)F ZINC000054394261 563912947 /nfs/dbraw/zinc/91/29/47/563912947.db2.gz BRAZMNRURVHYBC-UHFFFAOYSA-N 1 2 300.324 3.590 50 30 DHEALO CCN(CC)c1ccc(C=[NH+]Nc2ccccc2[N+](=O)[O-])cc1 ZINC000252463029 563915297 /nfs/dbraw/zinc/91/52/97/563915297.db2.gz YHPMEURPDHHXNH-UHFFFAOYSA-N 1 2 312.373 3.887 50 30 DHEALO Cc1ccccc1NC1=[NH+]C[C@H](c2ccc([N+](=O)[O-])cc2)S1 ZINC000003885637 181052255 /nfs/dbraw/zinc/05/22/55/181052255.db2.gz UZULWBMACAOYNU-OAHLLOKOSA-N 1 2 313.382 3.968 50 30 DHEALO CCN(CC)c1ccc(C=[NH+]Nc2ccc([N+](=O)[O-])cc2)cc1 ZINC000004737999 181144394 /nfs/dbraw/zinc/14/43/94/181144394.db2.gz VTKKMSURKTWECD-QGOAFFKASA-N 1 2 312.373 3.887 50 30 DHEALO Cc1cc(NC(=O)c2c[nH]c(C#N)c2)ccc1Oc1cc[nH+]cc1 ZINC000192587268 200906435 /nfs/dbraw/zinc/90/64/35/200906435.db2.gz YUNJHZXBDMPRGQ-UHFFFAOYSA-N 1 2 318.336 3.634 50 30 DHEALO Cn1cc[nH+]c1[C@@H](Nc1ncc(C#N)cc1Cl)c1ccccc1 ZINC000065552649 184364677 /nfs/dbraw/zinc/36/46/77/184364677.db2.gz YDGUVJAMWVJKSF-HNNXBMFYSA-N 1 2 323.787 3.542 50 30 DHEALO CC[C@@H](CC#N)NC(=O)Nc1cccc(Oc2cc[nH+]cc2)c1 ZINC000157437539 197187644 /nfs/dbraw/zinc/18/76/44/197187644.db2.gz UWFGRXFPVOAHPW-ZDUSSCGKSA-N 1 2 310.357 3.688 50 30 DHEALO C=CCc1cc(C)ccc1C[C@@H](O)Cn1c(C)[nH+]c2ccccc21 ZINC000000072760 519130605 /nfs/dbraw/zinc/13/06/05/519130605.db2.gz LSMVFKXHKZIEER-LJQANCHMSA-N 1 2 320.436 3.985 50 30 DHEALO Cc1[nH]c2ccccc2c1CC(=O)NCc1cn2ccccc2[nH+]1 ZINC000024666503 525441499 /nfs/dbraw/zinc/44/14/99/525441499.db2.gz LODLAMJUZNZKKP-UHFFFAOYSA-N 1 2 318.380 3.823 50 30 DHEALO C=C(C)COc1ccccc1C[NH2+][C@H](CC)c1nc(C)no1 ZINC000055392851 563816964 /nfs/dbraw/zinc/81/69/64/563816964.db2.gz RHGDJPJXHDJECC-OAHLLOKOSA-N 1 2 301.390 3.574 50 30 DHEALO C=CCn1cc(C[N@H+]2CCC[C@H]2c2cc(C(C)C)on2)c(C)n1 ZINC000055087993 563815747 /nfs/dbraw/zinc/81/57/47/563815747.db2.gz JCAVQPQEXYNUQR-KRWDZBQOSA-N 1 2 314.433 3.826 50 30 DHEALO C=CCn1cc(C[N@@H+]2CCC[C@H]2c2cc(C(C)C)on2)c(C)n1 ZINC000055087993 563815749 /nfs/dbraw/zinc/81/57/49/563815749.db2.gz JCAVQPQEXYNUQR-KRWDZBQOSA-N 1 2 314.433 3.826 50 30 DHEALO C[N@H+](Cc1ccc(C#N)cc1)Cc1cc([N+](=O)[O-])ccc1Cl ZINC000024962385 182396055 /nfs/dbraw/zinc/39/60/55/182396055.db2.gz RHGSNVHEFODHLL-UHFFFAOYSA-N 1 2 315.760 3.752 50 30 DHEALO C[N@@H+](Cc1ccc(C#N)cc1)Cc1cc([N+](=O)[O-])ccc1Cl ZINC000024962385 182396058 /nfs/dbraw/zinc/39/60/58/182396058.db2.gz RHGSNVHEFODHLL-UHFFFAOYSA-N 1 2 315.760 3.752 50 30 DHEALO Cc1cccc(NC=CC(=O)c2ccc(Br)cc2)[nH+]1 ZINC000006862504 563334732 /nfs/dbraw/zinc/33/47/32/563334732.db2.gz ZYPXFVKFBHULDH-MDZDMXLPSA-N 1 2 317.186 3.961 50 30 DHEALO