smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C=CC[C@H]([NH2+]Cc1ccccc1)c1ccco1 ZINC000000163935 355892533 /nfs/dbraw/zinc/89/25/33/355892533.db2.gz WXPYPAIHLJNYIN-AWEZNQCLSA-N 1 0 227.307 3.687 50 30 BHEARO C=CC[C@@H]([NH2+]Cc1ccccc1)c1ccco1 ZINC000000163940 355891686 /nfs/dbraw/zinc/89/16/86/355891686.db2.gz WXPYPAIHLJNYIN-CQSZACIVSA-N 1 0 227.307 3.687 50 30 BHEARO C=CC[C@@H]([NH2+]Cc1ccccc1)c1ccc(C)o1 ZINC000000163943 355892951 /nfs/dbraw/zinc/89/29/51/355892951.db2.gz WFIGJCTWOAHUNI-OAHLLOKOSA-N 1 0 241.334 3.995 50 30 BHEARO C=CC[C@H]([NH2+]Cc1cccs1)c1ccco1 ZINC000000209314 133961399 /nfs/dbraw/zinc/96/13/99/133961399.db2.gz DMTQRMFVEMKOGG-LBPRGKRZSA-N 1 0 233.336 3.748 50 30 BHEARO C=CC[C@@H]([NH2+]Cc1cccs1)c1ccco1 ZINC000000209317 355893905 /nfs/dbraw/zinc/89/39/05/355893905.db2.gz DMTQRMFVEMKOGG-GFCCVEGCSA-N 1 0 233.336 3.748 50 30 BHEARO c1ccc(C[NH+]=C2CCc3ccccc3N2)cc1 ZINC000000245736 183387631 /nfs/dbraw/zinc/38/76/31/183387631.db2.gz YKMCNRXDJMXRJR-UHFFFAOYSA-N 1 0 236.318 3.643 50 30 BHEARO C=CC[C@H]([NH2+]Cc1ccco1)c1ccccc1 ZINC000000250540 355893817 /nfs/dbraw/zinc/89/38/17/355893817.db2.gz USFYFCLSYAZLLX-HNNXBMFYSA-N 1 0 227.307 3.687 50 30 BHEARO C=CC[C@@H]([NH2+]Cc1ccco1)c1ccccc1 ZINC000000250543 355894041 /nfs/dbraw/zinc/89/40/41/355894041.db2.gz USFYFCLSYAZLLX-OAHLLOKOSA-N 1 0 227.307 3.687 50 30 BHEARO C=CC[C@@H]([NH2+]Cc1ccco1)c1ccc(C)cc1 ZINC000000300119 355895096 /nfs/dbraw/zinc/89/50/96/355895096.db2.gz LCKYLXSRRAZZBQ-MRXNPFEDSA-N 1 0 241.334 3.995 50 30 BHEARO C=CC[C@H]([NH2+]Cc1ccco1)c1ccc(C)cc1 ZINC000000300120 386605295 /nfs/dbraw/zinc/60/52/95/386605295.db2.gz LCKYLXSRRAZZBQ-INIZCTEOSA-N 1 0 241.334 3.995 50 30 BHEARO C=CC[C@@](C)([NH2+]Cc1ccccc1)c1ccco1 ZINC000000355847 386604118 /nfs/dbraw/zinc/60/41/18/386604118.db2.gz DIZRSPDTAORNSB-MRXNPFEDSA-N 1 0 241.334 3.861 50 30 BHEARO C=CC[C@](C)([NH2+]Cc1ccccc1)c1ccco1 ZINC000000355851 386608036 /nfs/dbraw/zinc/60/80/36/386608036.db2.gz DIZRSPDTAORNSB-INIZCTEOSA-N 1 0 241.334 3.861 50 30 BHEARO C=CC[n+]1cccc(-c2cc3ccc(C)cc3[nH]2)c1 ZINC000000507647 191943247 /nfs/dbraw/zinc/94/32/47/191943247.db2.gz AHWOCQYANYLPHO-UHFFFAOYSA-N 1 0 249.337 3.617 50 30 BHEARO Cc1ccc([N+](=O)Cc2ccc(Cl)cc2)cc1 ZINC000000558859 178361507 /nfs/dbraw/zinc/36/15/07/178361507.db2.gz LBMUKQKRSCDVIW-YBEGLDIGSA-N 1 0 245.709 3.909 50 30 BHEARO C=C(C)c1c2c(cc3ccccc31)C[N+](C)(C)C2 ZINC000000975900 187875570 /nfs/dbraw/zinc/87/55/70/187875570.db2.gz OGKGIOMSEFMGMG-UHFFFAOYSA-N 1 0 238.354 3.963 50 30 BHEARO C(=[NH+]/C1CC1)\c1ccc(-c2ccccc2)cc1 ZINC000001025351 166230009 /nfs/dbraw/zinc/23/00/09/166230009.db2.gz SMDQGQUZFQVVHK-SFQUDFHCSA-N 1 0 221.303 3.935 50 30 BHEARO C=C(C)C[N@@H+](CC)C1CCC(CC)CC1 ZINC000001187557 642817577 /nfs/dbraw/zinc/81/75/77/642817577.db2.gz YXSLQAJHJJWNEK-UHFFFAOYSA-N 1 0 209.377 3.853 50 30 BHEARO C(=[NH+]/Cc1ccccc1)\c1c[nH]c2ccccc12 ZINC000001233230 166229483 /nfs/dbraw/zinc/22/94/83/166229483.db2.gz WZIYTCPKLACXLP-GZTJUZNOSA-N 1 0 234.302 3.787 50 30 BHEARO C=C(C)C[N+](C)(C)Cc1cccc2ccccc21 ZINC000001241053 386012251 /nfs/dbraw/zinc/01/22/51/386012251.db2.gz YSMLRZRCUCRWSP-UHFFFAOYSA-N 1 0 240.370 3.992 50 30 BHEARO CCCCCC#CC[NH+](C(C)C)C(C)C ZINC000001666135 346462958 /nfs/dbraw/zinc/46/29/58/346462958.db2.gz CRGAHVBZGPKPKM-UHFFFAOYSA-N 1 0 209.377 3.689 50 30 BHEARO CCCCCC#CC[NH+](CCC)CCC ZINC000001666140 346463075 /nfs/dbraw/zinc/46/30/75/346463075.db2.gz ZAXKUQXMGGOXPF-UHFFFAOYSA-N 1 0 209.377 3.692 50 30 BHEARO CCCC#CC[NH+](CCCC)CCCC ZINC000001666143 346462751 /nfs/dbraw/zinc/46/27/51/346462751.db2.gz KTSLZXKCZRDDID-UHFFFAOYSA-N 1 0 209.377 3.692 50 30 BHEARO CN(C)/C=[NH+]/c1ccc(Cl)c2ccccc12 ZINC000001673985 350622763 /nfs/dbraw/zinc/62/27/63/350622763.db2.gz FYWUXPSFCFWSTP-OQLLNIDSSA-N 1 0 232.714 3.715 50 30 BHEARO CCCCCCCCCCCC1=[NH+]CCN1 ZINC000001688935 534983481 /nfs/dbraw/zinc/98/34/81/534983481.db2.gz FQHUDZKKDCTQET-UHFFFAOYSA-N 1 0 224.392 3.909 50 30 BHEARO CCCCCCCCCC[N+](C)(C)C ZINC000001700269 342710073 /nfs/dbraw/zinc/71/00/73/342710073.db2.gz RKMJXTWHATWGNX-UHFFFAOYSA-N 1 0 200.390 3.833 50 30 in-vivo BHEARO O=[N+](Cc1ccccc1)c1ccc(Cl)cc1 ZINC000001711847 188455384 /nfs/dbraw/zinc/45/53/84/188455384.db2.gz SQFOKZCBFNORNB-GDNBJRDFSA-N 1 0 231.682 3.601 50 30 BHEARO CSc1ccc(C[N+](=O)c2ccccc2)cc1 ZINC000001798835 188455575 /nfs/dbraw/zinc/45/55/75/188455575.db2.gz QNPNXVSYXSAVOS-RVDMUPIBSA-N 1 0 243.331 3.669 50 30 BHEARO CCCCCCCCCn1ccc(=[NH2+])cc1 ZINC000001818932 358951488 /nfs/dbraw/zinc/95/14/88/358951488.db2.gz MPVBHEQNIZVJPX-UHFFFAOYSA-N 1 0 220.360 3.718 50 30 BHEARO CCCCCCCCOc1ccc(C(N)=[NH2+])cc1 ZINC000002024134 342714724 /nfs/dbraw/zinc/71/47/24/342714724.db2.gz LHUCFDLLMCMFBK-UHFFFAOYSA-N 1 0 248.370 3.710 50 30 BHEARO C=CCC([NH3+])(/C=C/c1ccccc1)CC=C ZINC000002135849 355917271 /nfs/dbraw/zinc/91/72/71/355917271.db2.gz QXRUTNGQQYOBKD-JLHYYAGUSA-N 1 0 213.324 3.550 50 30 BHEARO C=CC[N+](C)(C)Cc1cccc2ccccc21 ZINC000002255758 136365635 /nfs/dbraw/zinc/36/56/35/136365635.db2.gz PXQZLHGJPNVZAG-UHFFFAOYSA-N 1 0 226.343 3.602 50 30 BHEARO C#CC[N+](C)(C)CCCCCCCCCC ZINC000002274039 388583140 /nfs/dbraw/zinc/58/31/40/388583140.db2.gz QTHQMLMUIVEMBE-UHFFFAOYSA-N 1 0 224.412 3.837 50 30 BHEARO C(=C/c1ccccc1)\C=[NH+]\n1cnc2ccccc21 ZINC000002310170 369090510 /nfs/dbraw/zinc/09/05/10/369090510.db2.gz XNPJGSGOAUDXHX-PXYULHTISA-N 1 0 247.301 3.584 50 30 BHEARO C=CCOP(OCC=C)[NH+](C(C)C)C(C)C ZINC000002559000 384233174 /nfs/dbraw/zinc/23/31/74/384233174.db2.gz QBLCHHSGJTUNSJ-UHFFFAOYSA-N 1 0 245.303 3.737 50 30 BHEARO C=CCOc1cccc(C[NH2+]C2CCCCC2)c1 ZINC000002859370 342727587 /nfs/dbraw/zinc/72/75/87/342727587.db2.gz PRSKFQBWZLUQHV-UHFFFAOYSA-N 1 0 245.366 3.674 50 30 BHEARO CCCCCCCn1c(N)[nH+]c2ccccc21 ZINC000002901940 342727874 /nfs/dbraw/zinc/72/78/74/342727874.db2.gz AGXBTIDBIFWHIS-UHFFFAOYSA-N 1 0 231.343 3.589 50 30 BHEARO C=CC[NH2+]CCCOc1ccccc1[C@H](C)CC ZINC000003000370 166398325 /nfs/dbraw/zinc/39/83/25/166398325.db2.gz OKLKCUQOOJRPQQ-CQSZACIVSA-N 1 0 247.382 3.745 50 30 BHEARO C=CC[NH2+]CCCOc1ccccc1[C@@H](C)CC ZINC000003000371 166399055 /nfs/dbraw/zinc/39/90/55/166399055.db2.gz OKLKCUQOOJRPQQ-AWEZNQCLSA-N 1 0 247.382 3.745 50 30 BHEARO C=CC[NH2+]CCCOc1ccc([C@H](C)CC)cc1 ZINC000003000573 166398780 /nfs/dbraw/zinc/39/87/80/166398780.db2.gz WMMWAMZERPFQIB-CQSZACIVSA-N 1 0 247.382 3.745 50 30 BHEARO C=CC[NH2+]CCCOc1ccc([C@@H](C)CC)cc1 ZINC000003000574 166399409 /nfs/dbraw/zinc/39/94/09/166399409.db2.gz WMMWAMZERPFQIB-AWEZNQCLSA-N 1 0 247.382 3.745 50 30 BHEARO Fc1ccc(N/C=[NH+]/c2ccc(F)cc2)cc1 ZINC000003086202 363350187 /nfs/dbraw/zinc/35/01/87/363350187.db2.gz PCHZKCUZOPHXSZ-UHFFFAOYSA-N 1 0 232.233 3.737 50 30 BHEARO COc1ccc(C/[NH+]=C/c2ccc(C)cc2)cc1 ZINC000003091595 175083204 /nfs/dbraw/zinc/08/32/04/175083204.db2.gz ILKBSWJGMDHDAZ-GZTJUZNOSA-N 1 0 239.318 3.623 50 30 BHEARO C[N+](C)(C)c1ccc(/N=C/c2ccccc2)cc1 ZINC000003091619 387248570 /nfs/dbraw/zinc/24/85/70/387248570.db2.gz AOIIREPACFBZDN-GHRIWEEISA-N 1 0 239.342 3.634 50 30 BHEARO CCCCCCCCCCCC(=O)CC[NH3+] ZINC000003130437 346295421 /nfs/dbraw/zinc/29/54/21/346295421.db2.gz AAQQHNOZXBDRIN-UHFFFAOYSA-N 1 0 227.392 3.825 50 30 BHEARO CCCCCCC#CCC[NH+](CC)CC ZINC000003161586 187584715 /nfs/dbraw/zinc/58/47/15/187584715.db2.gz WYIVAYQNNMABSY-UHFFFAOYSA-N 1 0 209.377 3.692 50 30 BHEARO O=[N+](Cc1cccs1)c1ccc(Cl)cc1 ZINC000003265675 188275428 /nfs/dbraw/zinc/27/54/28/188275428.db2.gz QUDLBMWNRBKHOO-JYRVWZFOSA-N 1 0 237.711 3.662 50 30 BHEARO C=CC[NH2+]CCCOc1ccc(C(C)C)c(C)c1 ZINC000003461088 166398319 /nfs/dbraw/zinc/39/83/19/166398319.db2.gz IJXIFYOVFRLSEH-UHFFFAOYSA-N 1 0 247.382 3.663 50 30 BHEARO C=CC[NH2+]C1(c2ccccc2)CCCCC1 ZINC000003640303 166397888 /nfs/dbraw/zinc/39/78/88/166397888.db2.gz BLMUJVQXHXLMDT-UHFFFAOYSA-N 1 0 215.340 3.622 50 30 BHEARO C=C(C)[C@@H]1CC[C@@H](C)[NH2+][C@H]1c1ccccc1 ZINC000004028826 398327981 /nfs/dbraw/zinc/32/79/81/398327981.db2.gz CKCFIDBXBOJKMO-SNPRPXQTSA-N 1 0 215.340 3.692 50 30 BHEARO C=C(C)[C@@H]1CC[C@H](C)[NH2+][C@H]1c1ccccc1 ZINC000004028827 188332669 /nfs/dbraw/zinc/33/26/69/188332669.db2.gz CKCFIDBXBOJKMO-QEJZJMRPSA-N 1 0 215.340 3.692 50 30 BHEARO C=C(C)C[C@H]1CC=C[C@H](CC(=C)C)[N+]1(C)C ZINC000004195864 386781259 /nfs/dbraw/zinc/78/12/59/386781259.db2.gz HEUZJFVZDYSCHY-HUUCEWRRSA-N 1 0 220.380 3.692 50 30 BHEARO c1ccc([S+](c2ccccc2)C2CC2)cc1 ZINC000004254134 384050929 /nfs/dbraw/zinc/05/09/29/384050929.db2.gz VLBAODADJZKAEV-UHFFFAOYSA-N 1 0 227.352 3.885 50 30 BHEARO C[S+](Cc1ccccc1)Cc1ccccc1 ZINC000004532608 191120029 /nfs/dbraw/zinc/12/00/29/191120029.db2.gz ZXGSJCDPPHGUJN-UHFFFAOYSA-N 1 0 229.368 3.635 50 30 BHEARO C=CCC1([NH2+]Cc2ccco2)CCCCC1 ZINC000004538653 398294503 /nfs/dbraw/zinc/29/45/03/398294503.db2.gz NVTFIRHTMPPACV-UHFFFAOYSA-N 1 0 219.328 3.648 50 30 BHEARO C=C(C)C[N@@H+](CC)Cc1ccc(Cl)cc1 ZINC000004551305 342890970 /nfs/dbraw/zinc/89/09/70/342890970.db2.gz DFKNBVBGJFYSKG-UHFFFAOYSA-N 1 0 223.747 3.738 50 30 BHEARO Cc1ccc([N+](=O)Cc2ccccc2Cl)cc1 ZINC000004555249 178361315 /nfs/dbraw/zinc/36/13/15/178361315.db2.gz GQUNLVQAVUMCOB-YBEGLDIGSA-N 1 0 245.709 3.909 50 30 BHEARO C=CC[NH2+]CCCOc1cc(C(C)C)ccc1C ZINC000004568358 346250935 /nfs/dbraw/zinc/25/09/35/346250935.db2.gz LYYOCPMJKVTVHM-UHFFFAOYSA-N 1 0 247.382 3.663 50 30 BHEARO C=CC[NH2+]CCCOc1cc(C)ccc1C(C)C ZINC000004568359 166398848 /nfs/dbraw/zinc/39/88/48/166398848.db2.gz DWNHEXHYCFIOAF-UHFFFAOYSA-N 1 0 247.382 3.663 50 30 BHEARO C=CC[NH2+]CCCOc1ccccc1C(C)(C)C ZINC000004568360 166399390 /nfs/dbraw/zinc/39/93/90/166399390.db2.gz KGGBPXBGAKHUJA-UHFFFAOYSA-N 1 0 247.382 3.529 50 30 BHEARO C=CC[NH2+]CCCOc1ccc(C(C)(C)C)cc1 ZINC000004568363 166399751 /nfs/dbraw/zinc/39/97/51/166399751.db2.gz JWDNJLLQOLFIFF-UHFFFAOYSA-N 1 0 247.382 3.529 50 30 BHEARO C=CC[NH2+]CCCCOc1ccccc1C(C)C ZINC000004568370 166398419 /nfs/dbraw/zinc/39/84/19/166398419.db2.gz CQEQRXPVMHZRED-UHFFFAOYSA-N 1 0 247.382 3.745 50 30 BHEARO C=CC[NH2+]CCCCOc1cc(C)cc(C)c1C ZINC000004568376 166399687 /nfs/dbraw/zinc/39/96/87/166399687.db2.gz GIHAREBWALCARN-UHFFFAOYSA-N 1 0 247.382 3.546 50 30 BHEARO C=C(C)C[N@@H+](CC)Cc1ccc(CC)cc1 ZINC000004590323 188051818 /nfs/dbraw/zinc/05/18/18/188051818.db2.gz IXOHFKYFRHYLCB-UHFFFAOYSA-N 1 0 217.356 3.647 50 30 BHEARO C=CCC(C)(C)[NH2+][C@@H](C)c1ccccc1 ZINC000004652825 191119342 /nfs/dbraw/zinc/11/93/42/191119342.db2.gz SGICGFCXVLUXJJ-LBPRGKRZSA-N 1 0 203.329 3.692 50 30 BHEARO C=CCC(C)(C)[NH2+][C@H](C)c1ccccc1 ZINC000004652826 343934527 /nfs/dbraw/zinc/93/45/27/343934527.db2.gz SGICGFCXVLUXJJ-GFCCVEGCSA-N 1 0 203.329 3.692 50 30 BHEARO CC[S+](c1ccccc1)c1ccccc1 ZINC000004774796 356362531 /nfs/dbraw/zinc/36/25/31/356362531.db2.gz LFUUKAZOASZIBN-UHFFFAOYSA-N 1 0 215.341 3.743 50 30 BHEARO C=CCC1([NH2+]Cc2ccccc2)CCCC1 ZINC000004833157 188225504 /nfs/dbraw/zinc/22/55/04/188225504.db2.gz FFFXYFIEOHJPOR-UHFFFAOYSA-N 1 0 215.340 3.665 50 30 BHEARO C=CCOc1ccccc1C[N@H+]1CCCC[C@H]1C ZINC000004988083 386794594 /nfs/dbraw/zinc/79/45/94/386794594.db2.gz SSCVMDGWZQUQIC-CQSZACIVSA-N 1 0 245.366 3.626 50 30 BHEARO C=CCOc1ccccc1C[N@H+]1CCCC[C@@H]1C ZINC000004988087 386793985 /nfs/dbraw/zinc/79/39/85/386793985.db2.gz SSCVMDGWZQUQIC-AWEZNQCLSA-N 1 0 245.366 3.626 50 30 BHEARO C=CCOc1ccccc1C[NH+]1CCCCCC1 ZINC000004988266 187874225 /nfs/dbraw/zinc/87/42/25/187874225.db2.gz GSGIRZULBJBGNW-UHFFFAOYSA-N 1 0 245.366 3.627 50 30 BHEARO Cc1ccc(C[N+](=O)c2ccc(Cl)cc2)cc1 ZINC000005012663 178360143 /nfs/dbraw/zinc/36/01/43/178360143.db2.gz FZFDFSXXHRJJKS-YBEGLDIGSA-N 1 0 245.709 3.909 50 30 BHEARO Cc1ccc(C[N+](=O)c2ccccc2C)cc1 ZINC000005012685 178360169 /nfs/dbraw/zinc/36/01/69/178360169.db2.gz ZFZWUIIJGQXHKQ-WJDWOHSUSA-N 1 0 225.291 3.564 50 30 BHEARO CC[NH+](CC)CCCC[C@@H](C#N)c1ccccc1 ZINC000005175457 345793888 /nfs/dbraw/zinc/79/38/88/345793888.db2.gz CFIUWJWXMOGBFT-INIZCTEOSA-N 1 0 244.382 3.806 50 30 BHEARO CC[NH+](CC)CCCC[C@H](C#N)c1ccccc1 ZINC000005175458 346260371 /nfs/dbraw/zinc/26/03/71/346260371.db2.gz CFIUWJWXMOGBFT-MRXNPFEDSA-N 1 0 244.382 3.806 50 30 BHEARO C=CC[NH+](Cc1ccccc1)Cc1ccccc1 ZINC000005382758 166346945 /nfs/dbraw/zinc/34/69/45/166346945.db2.gz NJPRBZWNEQXSAI-UHFFFAOYSA-N 1 0 237.346 3.875 50 30 BHEARO C=CCOc1ccc(C[NH2+]C2CCCCC2)cc1 ZINC000006312981 355364210 /nfs/dbraw/zinc/36/42/10/355364210.db2.gz BKDIVUXJOHGIHF-UHFFFAOYSA-N 1 0 245.366 3.674 50 30 BHEARO C=CC[NH2+]Cc1ccc(-c2ccc(Cl)cc2)o1 ZINC000006730578 386831884 /nfs/dbraw/zinc/83/18/84/386831884.db2.gz RDWMUGWKWTUJEB-UHFFFAOYSA-N 1 0 247.725 3.876 50 30 BHEARO C=CC[NH2+]Cc1c(OCC)ccc2ccccc21 ZINC000006746219 355366392 /nfs/dbraw/zinc/36/63/92/355366392.db2.gz PPZPOVBEFCBJOW-UHFFFAOYSA-N 1 0 241.334 3.514 50 30 BHEARO C=CC[NH2+]Cc1ccc(-c2ccccc2)cc1 ZINC000006855891 386831252 /nfs/dbraw/zinc/83/12/52/386831252.db2.gz XMLLZGUWNNGOTR-UHFFFAOYSA-N 1 0 223.319 3.629 50 30 BHEARO C=CC[NH2+]Cc1ccc(-c2cccc(Cl)c2)o1 ZINC000006855910 355367203 /nfs/dbraw/zinc/36/72/03/355367203.db2.gz VYVMDTQMGYCILU-UHFFFAOYSA-N 1 0 247.725 3.876 50 30 BHEARO CCCC[NH+]=C1CCCc2ccccc2N1 ZINC000007029938 346656636 /nfs/dbraw/zinc/65/66/36/346656636.db2.gz SXAYFCFDXKGTLL-UHFFFAOYSA-N 1 0 216.328 3.633 50 30 BHEARO C=CCOc1ccc(C[NH2+]CCCCCC)cc1 ZINC000007261037 188225526 /nfs/dbraw/zinc/22/55/26/188225526.db2.gz VLUDKCOCJIUYLU-UHFFFAOYSA-N 1 0 247.382 3.921 50 30 BHEARO C=CCOc1ccc(C[NH2+]CCCCC)cc1 ZINC000007261306 188225029 /nfs/dbraw/zinc/22/50/29/188225029.db2.gz MIIUSTIPOXRTJJ-UHFFFAOYSA-N 1 0 233.355 3.531 50 30 BHEARO C=CC[NH2+]C(c1ccccc1)c1ccccc1 ZINC000008038436 166396570 /nfs/dbraw/zinc/39/65/70/166396570.db2.gz OVWBAEUEEMZVSZ-UHFFFAOYSA-N 1 0 223.319 3.552 50 30 BHEARO C=CC[NH2+]C/C=C/COc1ccccc1C(C)C ZINC000012383126 166397893 /nfs/dbraw/zinc/39/78/93/166397893.db2.gz TVNVYLPQOWWJSE-BQYQJAHWSA-N 1 0 245.366 3.521 50 30 BHEARO C=C(C)[C@@H]1CC[C@@H](C)[NH2+][C@@H]1c1ccccc1 ZINC000012660130 370929433 /nfs/dbraw/zinc/92/94/33/370929433.db2.gz CKCFIDBXBOJKMO-VHDGCEQUSA-N 1 0 215.340 3.692 50 30 BHEARO C=C(C)[C@@H]1CC[C@H](C)[NH2+][C@@H]1c1ccccc1 ZINC000012660131 370929486 /nfs/dbraw/zinc/92/94/86/370929486.db2.gz CKCFIDBXBOJKMO-AEGPPILISA-N 1 0 215.340 3.692 50 30 BHEARO C/N=C1/CC(SC)=C1c1ccc(C)cc1 ZINC000013111849 188104977 /nfs/dbraw/zinc/10/49/77/188104977.db2.gz IKUJGDWEHZXUNZ-KAMYIIQDSA-N 1 0 217.337 3.544 50 30 BHEARO CC[C@@H]1CSC(Nc2c(C)cc(C)cc2C)=N1 ZINC000013467645 171113992 /nfs/dbraw/zinc/11/39/92/171113992.db2.gz SOVRSTPUQDXNIB-GFCCVEGCSA-N 1 0 248.395 3.714 50 30 BHEARO C=CCOc1ccc(C[NH2+]C(C)(C)CC)cc1 ZINC000013718009 133960557 /nfs/dbraw/zinc/96/05/57/133960557.db2.gz PHHXZUXIQWDDSZ-UHFFFAOYSA-N 1 0 233.355 3.530 50 30 BHEARO C/C(Nc1ccccc1)=[NH+]/c1ccccc1 ZINC000013776727 187251356 /nfs/dbraw/zinc/25/13/56/187251356.db2.gz CLWIJUQLAFJNOF-UHFFFAOYSA-N 1 0 210.280 3.849 50 30 BHEARO C(=[NH+]/C1CCCCC1)\c1c[nH]c2ccccc12 ZINC000014808501 166229705 /nfs/dbraw/zinc/22/97/05/166229705.db2.gz IXWDHVDQGBWHON-MHWRWJLKSA-N 1 0 226.323 3.920 50 30 BHEARO C=CC[C@@H]([NH2+]C1CCCCC1)c1ccco1 ZINC000017143648 188348012 /nfs/dbraw/zinc/34/80/12/188348012.db2.gz CABMLUDEVRDOKI-CYBMUJFWSA-N 1 0 219.328 3.819 50 30 BHEARO C=CC[C@H]([NH2+]C1CCCCC1)c1ccco1 ZINC000017143649 188170938 /nfs/dbraw/zinc/17/09/38/188170938.db2.gz CABMLUDEVRDOKI-ZDUSSCGKSA-N 1 0 219.328 3.819 50 30 BHEARO C/C(N(C)c1ccccc1)=[N+](\C)c1ccccc1 ZINC000018193586 342934282 /nfs/dbraw/zinc/93/42/82/342934282.db2.gz JYXAMDONDDADQG-UHFFFAOYSA-N 1 0 239.342 3.515 50 30 BHEARO C=C(C)CC[C@H](C)[NH2+][C@H](C)CCCC(C)(C)O ZINC000019609056 188232278 /nfs/dbraw/zinc/23/22/78/188232278.db2.gz GAKNXTASSVLWLO-KGLIPLIRSA-N 1 0 241.419 3.651 50 30 BHEARO C=C(C)CC[C@@H](C)[NH2+][C@@H](C)CCCC(C)(C)O ZINC000019609058 188414468 /nfs/dbraw/zinc/41/44/68/188414468.db2.gz GAKNXTASSVLWLO-UONOGXRCSA-N 1 0 241.419 3.651 50 30 BHEARO C=C(C)CC[C@@H](C)[NH2+][C@H](C)CCCC(C)(C)O ZINC000019609060 188232036 /nfs/dbraw/zinc/23/20/36/188232036.db2.gz GAKNXTASSVLWLO-ZIAGYGMSSA-N 1 0 241.419 3.651 50 30 BHEARO C=CC[C@@H]([NH2+]CCc1ccccc1)c1ccco1 ZINC000019735217 534321514 /nfs/dbraw/zinc/32/15/14/534321514.db2.gz DENSQFIUVKVMOD-OAHLLOKOSA-N 1 0 241.334 3.729 50 30 BHEARO C=CC[C@H]([NH2+]CCc1ccccc1)c1ccco1 ZINC000019735218 134154984 /nfs/dbraw/zinc/15/49/84/134154984.db2.gz DENSQFIUVKVMOD-HNNXBMFYSA-N 1 0 241.334 3.729 50 30 BHEARO C=CC[NH2+]Cc1ccc(-c2ccccc2Cl)o1 ZINC000020876036 386806202 /nfs/dbraw/zinc/80/62/02/386806202.db2.gz SDBPVEUJHLSZAZ-UHFFFAOYSA-N 1 0 247.725 3.876 50 30 BHEARO C=C(C)C[N@H+](CC)C/C=C/c1ccccc1OC ZINC000023281795 387017095 /nfs/dbraw/zinc/01/70/95/387017095.db2.gz AQUNDZDCRLWAJT-CSKARUKUSA-N 1 0 245.366 3.606 50 30 BHEARO C=C(C)C[N@@H+](CC)Cc1ccc(OC)c(C)c1C ZINC000023281902 356635484 /nfs/dbraw/zinc/63/54/84/356635484.db2.gz RVMGOXYTNHCUJM-UHFFFAOYSA-N 1 0 247.382 3.710 50 30 BHEARO C[C@@H](Cc1ccccc1)/[NH+]=C/c1ccccc1 ZINC000032168990 343230552 /nfs/dbraw/zinc/23/05/52/343230552.db2.gz SOYOBNJMIDEWDC-DLRWLJPMSA-N 1 0 223.319 3.737 50 30 BHEARO C[C@H](Cc1ccccc1)/[NH+]=C/c1ccccc1 ZINC000032168993 343230680 /nfs/dbraw/zinc/23/06/80/343230680.db2.gz SOYOBNJMIDEWDC-INQVIGDZSA-N 1 0 223.319 3.737 50 30 BHEARO CN/C(=[NH+]/c1ccc(C)c(C)c1)c1ccccc1 ZINC000033502554 350239137 /nfs/dbraw/zinc/23/91/37/350239137.db2.gz NMSASEMRCIDJCY-UHFFFAOYSA-N 1 0 238.334 3.601 50 30 BHEARO C[NH+]=C(Nc1cc(C)ccc1C)c1ccccc1 ZINC000033502659 172956744 /nfs/dbraw/zinc/95/67/44/172956744.db2.gz YKOHNLLVZCHHES-UHFFFAOYSA-N 1 0 238.334 3.601 50 30 BHEARO C=CCC[NH+](CCC=C)Cc1ccccc1 ZINC000039186446 166261999 /nfs/dbraw/zinc/26/19/99/166261999.db2.gz XLFNQQVWGHEPGW-UHFFFAOYSA-N 1 0 215.340 3.641 50 30 BHEARO CC(C)[NH+](CC[C@@H](C#N)c1ccccc1)C(C)C ZINC000039254050 187262889 /nfs/dbraw/zinc/26/28/89/187262889.db2.gz ZAETYTPFTJNPQR-INIZCTEOSA-N 1 0 244.382 3.803 50 30 BHEARO CC(C)[NH+](CC[C@H](C#N)c1ccccc1)C(C)C ZINC000039254051 188290500 /nfs/dbraw/zinc/29/05/00/188290500.db2.gz ZAETYTPFTJNPQR-MRXNPFEDSA-N 1 0 244.382 3.803 50 30 BHEARO CCCCCCC[NH2+]Cc1ccccc1 ZINC000043322836 343468196 /nfs/dbraw/zinc/46/81/96/343468196.db2.gz ONCCNQMCFOIMAZ-UHFFFAOYSA-N 1 0 205.345 3.747 50 30 BHEARO C[C@@H]1CCC[C@H](C)[N@H+]1CCCCCCC#N ZINC000044125922 177116396 /nfs/dbraw/zinc/11/63/96/177116396.db2.gz BKUYXTAQDRRERJ-OKILXGFUSA-N 1 0 222.376 3.723 50 30 BHEARO C[C@H]1CCC[C@H](C)[NH+]1CCCCCCC#N ZINC000044125926 177131691 /nfs/dbraw/zinc/13/16/91/177131691.db2.gz BKUYXTAQDRRERJ-KBPBESRZSA-N 1 0 222.376 3.723 50 30 BHEARO C[C@@H]1CCC[C@@H](C)[NH+]1CCCCCCC#N ZINC000044125930 176115133 /nfs/dbraw/zinc/11/51/33/176115133.db2.gz BKUYXTAQDRRERJ-ZIAGYGMSSA-N 1 0 222.376 3.723 50 30 BHEARO COc1ccc2[nH]cc(CC=[NH+]CC(C)C)c2c1 ZINC000044791122 175215003 /nfs/dbraw/zinc/21/50/03/175215003.db2.gz ISIGQSKVHCPLCT-DYPRAHPUSA-N 1 0 244.338 3.612 50 30 BHEARO C=CC[N@@H+](Cc1ccc(F)cc1)C1CCCC1 ZINC000048288832 166345567 /nfs/dbraw/zinc/34/55/67/166345567.db2.gz YYUOXDUTYOTKMZ-UHFFFAOYSA-N 1 0 233.330 3.756 50 30 BHEARO C=C(C)C[N@@H+](CC)Cc1ccc(Cl)s1 ZINC000048343593 188152460 /nfs/dbraw/zinc/15/24/60/188152460.db2.gz RHTADUKNFVVSIB-UHFFFAOYSA-N 1 0 229.776 3.800 50 30 BHEARO C[N@H+](CCCC#N)Cc1csc2ccccc12 ZINC000051853499 386032737 /nfs/dbraw/zinc/03/27/37/386032737.db2.gz MDJKRVBUWKXVEZ-UHFFFAOYSA-N 1 0 244.363 3.637 50 30 BHEARO CC[N@H+](CCCC#N)Cc1ccc(Cl)s1 ZINC000053096475 387513163 /nfs/dbraw/zinc/51/31/63/387513163.db2.gz MULVSRSGBSKPLE-UHFFFAOYSA-N 1 0 242.775 3.527 50 30 BHEARO C=C(C)C[N@@H+](CC)[C@@H](C)c1ccc(C#N)cc1 ZINC000054340528 188049025 /nfs/dbraw/zinc/04/90/25/188049025.db2.gz KZEWJBSQWBWWPY-ZDUSSCGKSA-N 1 0 228.339 3.517 50 30 BHEARO C=C(C)C[N@@H+](CC)[C@H](C)c1ccc(C#N)cc1 ZINC000054340531 387518697 /nfs/dbraw/zinc/51/86/97/387518697.db2.gz KZEWJBSQWBWWPY-CYBMUJFWSA-N 1 0 228.339 3.517 50 30 BHEARO O=[N+](Cc1ccc(F)cc1)c1ccc(Cl)cc1 ZINC000056903053 187271856 /nfs/dbraw/zinc/27/18/56/187271856.db2.gz HRFRFKGHIGSDJE-SXGWCWSVSA-N 1 0 249.672 3.740 50 30 BHEARO CCCCCCCCCCCC[NH2+]CCC[NH3+] ZINC000059496006 398074622 /nfs/dbraw/zinc/07/46/22/398074622.db2.gz XMMDVXFQGOEOKH-UHFFFAOYSA-N 1 0 242.451 3.846 50 30 BHEARO CCCCCCCC[NH2+]Cc1ccncc1 ZINC000059721150 520036679 /nfs/dbraw/zinc/03/66/79/520036679.db2.gz OWEFVYSPBKWGMX-UHFFFAOYSA-N 1 0 220.360 3.532 50 30 BHEARO C#CC(C)(C)[NH2+]Cc1c(C)c(C)c(C)c(C)c1C ZINC000063591315 166113406 /nfs/dbraw/zinc/11/34/06/166113406.db2.gz UPILMCXNNDRKCM-UHFFFAOYSA-N 1 0 243.394 3.730 50 30 BHEARO C=CCC([NH3+])(CC=C)c1cc(C)cc(C)c1 ZINC000063772468 398253146 /nfs/dbraw/zinc/25/31/46/398253146.db2.gz UFZWYHUVFAAUII-UHFFFAOYSA-N 1 0 215.340 3.610 50 30 BHEARO O=[N+](Cc1ccc(Cl)cc1)c1ccccc1 ZINC000068675237 188129725 /nfs/dbraw/zinc/12/97/25/188129725.db2.gz JYXDRMQUJFWNKR-GDNBJRDFSA-N 1 0 231.682 3.601 50 30 BHEARO O=[N+](C=CCc1ccccc1)c1ccccc1 ZINC000070463509 191003804 /nfs/dbraw/zinc/00/38/04/191003804.db2.gz DGGUHHKIBNARMK-SBFJKYRKSA-N 1 0 223.275 3.613 50 30 BHEARO CCCC[P+]1(c2ccccc2)CCCC1 ZINC000071775200 169016410 /nfs/dbraw/zinc/01/64/10/169016410.db2.gz IMCVYXZFDCEYDQ-UHFFFAOYSA-N 1 0 221.304 3.923 50 30 BHEARO CCC[P+]1(c2ccccc2)CCCC1 ZINC000071775202 384178553 /nfs/dbraw/zinc/17/85/53/384178553.db2.gz KSLTXQDZKYMIKJ-UHFFFAOYSA-N 1 0 207.277 3.533 50 30 BHEARO N#CCCCC[N@@H+]1CCC[C@]2(CC=CCC2)C1 ZINC000071907881 384671466 /nfs/dbraw/zinc/67/14/66/384671466.db2.gz HQIDNCZZAKDBRL-OAHLLOKOSA-N 1 0 232.371 3.503 50 30 BHEARO N#CCCCC[N@@H+]1CCC[C@@]2(CC=CCC2)C1 ZINC000071907882 384155017 /nfs/dbraw/zinc/15/50/17/384155017.db2.gz HQIDNCZZAKDBRL-HNNXBMFYSA-N 1 0 232.371 3.503 50 30 BHEARO CC(C)(C#N)CC[N@@H+]1CCC[C@@H]1c1cccs1 ZINC000071922471 384278163 /nfs/dbraw/zinc/27/81/63/384278163.db2.gz NIJGJALLISSJCP-GFCCVEGCSA-N 1 0 248.395 3.825 50 30 BHEARO CC(C)(C#N)CC[N@@H+]1CCC[C@H]1c1cccs1 ZINC000071922472 384807003 /nfs/dbraw/zinc/80/70/03/384807003.db2.gz NIJGJALLISSJCP-LBPRGKRZSA-N 1 0 248.395 3.825 50 30 BHEARO C=C[S+](c1ccccc1)c1ccccc1 ZINC000072267101 191004284 /nfs/dbraw/zinc/00/42/84/191004284.db2.gz PNSIVCZZUSGIGC-UHFFFAOYSA-N 1 0 213.325 3.866 50 30 BHEARO C[C@@H]1CC[N@H+](CCCCC#N)[C@H](c2ccco2)C1 ZINC000076184605 176168441 /nfs/dbraw/zinc/16/84/41/176168441.db2.gz PGNDDXXMKVKLAB-KGLIPLIRSA-N 1 0 246.354 3.746 50 30 BHEARO C[C@H]1CC[N@H+](CCCCC#N)[C@H](c2ccco2)C1 ZINC000076184606 384698128 /nfs/dbraw/zinc/69/81/28/384698128.db2.gz PGNDDXXMKVKLAB-KBPBESRZSA-N 1 0 246.354 3.746 50 30 BHEARO C=CCC[C@H]([NH3+])c1ccc(C(F)(F)F)cc1 ZINC000082164301 166301546 /nfs/dbraw/zinc/30/15/46/166301546.db2.gz XYSWQGYOFVGCHQ-NSHDSACASA-N 1 0 229.245 3.671 50 30 BHEARO C=CCC[C@@H]([NH3+])c1ccc(C(F)(F)F)cc1 ZINC000082164303 166296023 /nfs/dbraw/zinc/29/60/23/166296023.db2.gz XYSWQGYOFVGCHQ-LLVKDONJSA-N 1 0 229.245 3.671 50 30 BHEARO C=C(C)C[N@@H+](Cc1ccccc1)CC1CCC1 ZINC000084670790 388080526 /nfs/dbraw/zinc/08/05/26/388080526.db2.gz GVFMICONHVWJRH-UHFFFAOYSA-N 1 0 229.367 3.865 50 30 BHEARO CC(C)/C=[NH+]/C12CC3CC(CC(C3)C1)C2 ZINC000085879246 385874182 /nfs/dbraw/zinc/87/41/82/385874182.db2.gz ULSVZGQNOMGJCQ-OQLLNIDSSA-N 1 0 205.345 3.682 50 30 BHEARO C=C(C)C[NH2+][C@@H](c1ccc(Cl)cc1)C1CC1 ZINC000095468504 323180277 /nfs/dbraw/zinc/18/02/77/323180277.db2.gz ARWNOUWKWKGBGK-CQSZACIVSA-N 1 0 235.758 3.957 50 30 BHEARO C=C(C)C[NH2+][C@H](c1ccc(Cl)cc1)C1CC1 ZINC000095468505 388774357 /nfs/dbraw/zinc/77/43/57/388774357.db2.gz ARWNOUWKWKGBGK-AWEZNQCLSA-N 1 0 235.758 3.957 50 30 BHEARO C(=[NH+]\C1CCCCC1)\c1c[nH]c2ccccc12 ZINC000095548734 166229433 /nfs/dbraw/zinc/22/94/33/166229433.db2.gz IXWDHVDQGBWHON-YBEGLDIGSA-N 1 0 226.323 3.920 50 30 BHEARO C#CC[N@@H+](C)[C@@H](C)c1ccc(C2CCCC2)cc1 ZINC000095851600 386550036 /nfs/dbraw/zinc/55/00/36/386550036.db2.gz XTDOGFQXAAXMAB-AWEZNQCLSA-N 1 0 241.378 3.970 50 30 BHEARO C#CC[N@@H+](C)[C@H](C)c1ccc(C2CCCC2)cc1 ZINC000095851601 166160203 /nfs/dbraw/zinc/16/02/03/166160203.db2.gz XTDOGFQXAAXMAB-CQSZACIVSA-N 1 0 241.378 3.970 50 30 BHEARO C=C1CCCC[C@]1([NH2+]CC)c1cccs1 ZINC000096027451 371382658 /nfs/dbraw/zinc/38/26/58/371382658.db2.gz PXCSKKAPMAAUDI-CYBMUJFWSA-N 1 0 221.369 3.683 50 30 BHEARO C=C1CCCC[C@@]1([NH2+]CC)c1cccs1 ZINC000096027452 371382372 /nfs/dbraw/zinc/38/23/72/371382372.db2.gz PXCSKKAPMAAUDI-ZDUSSCGKSA-N 1 0 221.369 3.683 50 30 BHEARO C=CCC[C@H](CC)[NH2+][C@@H](C)c1c(C)noc1C ZINC000096477613 166301839 /nfs/dbraw/zinc/30/18/39/166301839.db2.gz VLKRWOCFFUFTAF-GWCFXTLKSA-N 1 0 236.359 3.687 50 30 BHEARO C=CCC[C@@H](CC)[NH2+][C@@H](C)c1c(C)noc1C ZINC000096477615 166295814 /nfs/dbraw/zinc/29/58/14/166295814.db2.gz VLKRWOCFFUFTAF-GXFFZTMASA-N 1 0 236.359 3.687 50 30 BHEARO C=CCC[C@H](CC)[NH2+][C@H](C)c1c(C)noc1C ZINC000096477617 166301382 /nfs/dbraw/zinc/30/13/82/166301382.db2.gz VLKRWOCFFUFTAF-MFKMUULPSA-N 1 0 236.359 3.687 50 30 BHEARO C=CCC[C@@H](CC)[NH2+][C@H](C)c1c(C)noc1C ZINC000096477620 166295629 /nfs/dbraw/zinc/29/56/29/166295629.db2.gz VLKRWOCFFUFTAF-ZWNOBZJWSA-N 1 0 236.359 3.687 50 30 BHEARO C[C@@H]([NH2+]Cc1ccsc1)c1ccc(C#N)s1 ZINC000097032140 518178342 /nfs/dbraw/zinc/17/83/42/518178342.db2.gz WJPPCXYHXQTVTD-SECBINFHSA-N 1 0 248.376 3.532 50 30 BHEARO CC#CCC[NH2+][C@@H](C)c1ccc2ccccc2c1 ZINC000097378317 188224467 /nfs/dbraw/zinc/22/44/67/188224467.db2.gz POWDCBOHCKWDCI-AWEZNQCLSA-N 1 0 237.346 3.904 50 30 BHEARO CC#CCC[NH2+][C@H](C)c1ccc2ccccc2c1 ZINC000097378318 384184835 /nfs/dbraw/zinc/18/48/35/384184835.db2.gz POWDCBOHCKWDCI-CQSZACIVSA-N 1 0 237.346 3.904 50 30 BHEARO CCCCCCCCSCCSC(N)=[NH2+] ZINC000097966189 384581427 /nfs/dbraw/zinc/58/14/27/384581427.db2.gz PWHVAWKGVACINA-UHFFFAOYSA-N 1 0 248.461 3.707 50 30 BHEARO CCCCCCCC[NH2+]Cc1cccnc1 ZINC000098018019 168652329 /nfs/dbraw/zinc/65/23/29/168652329.db2.gz IGJQGZSRKRKKQR-UHFFFAOYSA-N 1 0 220.360 3.532 50 30 BHEARO CCCCCCCCNc1cc[nH+]cc1 ZINC000100005449 384606990 /nfs/dbraw/zinc/60/69/90/384606990.db2.gz RHDWCSIBVZKRRU-UHFFFAOYSA-N 1 0 206.333 3.854 50 30 BHEARO CCCCCCC[NH2+]Cc1ccc(F)cc1 ZINC000100027113 168655326 /nfs/dbraw/zinc/65/53/26/168655326.db2.gz MKNRUYKGEXPNAZ-UHFFFAOYSA-N 1 0 223.335 3.886 50 30 BHEARO CCCCCCC[NH2+]Cc1cccs1 ZINC000100027135 188322395 /nfs/dbraw/zinc/32/23/95/188322395.db2.gz KPIIGAXASAGUIP-UHFFFAOYSA-N 1 0 211.374 3.808 50 30 BHEARO CCCCCCC[NH2+]Cc1ccc(OC)cc1 ZINC000100027149 384611426 /nfs/dbraw/zinc/61/14/26/384611426.db2.gz WFJHSSNSGOGRPM-UHFFFAOYSA-N 1 0 235.371 3.755 50 30 BHEARO CCCCCCC[NH2+]CCc1ccccc1 ZINC000100027184 384611303 /nfs/dbraw/zinc/61/13/03/384611303.db2.gz ZEFGKRMWGUVWRW-UHFFFAOYSA-N 1 0 219.372 3.789 50 30 BHEARO CCCCCCC[NH2+]Cc1ccccc1OC ZINC000100027210 520058054 /nfs/dbraw/zinc/05/80/54/520058054.db2.gz OWVAWKCIUMTTIY-UHFFFAOYSA-N 1 0 235.371 3.755 50 30 BHEARO CCCCCCC[NH2+]Cc1ccccc1F ZINC000100027323 520058482 /nfs/dbraw/zinc/05/84/82/520058482.db2.gz ZISUBIHUNVLLBH-UHFFFAOYSA-N 1 0 223.335 3.886 50 30 BHEARO CCCCCCCC[NH2+]Cc1ccco1 ZINC000100029452 520037243 /nfs/dbraw/zinc/03/72/43/520037243.db2.gz CMRZFOAOUUOHLY-UHFFFAOYSA-N 1 0 209.333 3.730 50 30 BHEARO CCCCCCC[NH2+]Cc1cccc(OC)c1 ZINC000100126114 520057682 /nfs/dbraw/zinc/05/76/82/520057682.db2.gz LOJHFWCGBLWBOY-UHFFFAOYSA-N 1 0 235.371 3.755 50 30 BHEARO C=CC/[NH+]=C1/CCCc2c3cc(C)ccc3[nH]c21 ZINC000100144331 387210028 /nfs/dbraw/zinc/21/00/28/387210028.db2.gz IRKTWJWJWCWLAS-ICFOKQHNSA-N 1 0 238.334 3.788 50 30 BHEARO CCCCCCCCCC[C@@H]1COC[C@@H](C)[NH2+]1 ZINC000100217669 520026041 /nfs/dbraw/zinc/02/60/41/520026041.db2.gz CUFOZPDPAQJDTM-HUUCEWRRSA-N 1 0 241.419 3.894 50 30 BHEARO CCCCCCCCCC[C@H]1COC[C@@H](C)[NH2+]1 ZINC000100217671 520026206 /nfs/dbraw/zinc/02/62/06/520026206.db2.gz CUFOZPDPAQJDTM-CABCVRRESA-N 1 0 241.419 3.894 50 30 BHEARO CCCCCCCCCC[C@@H]1COC[C@H](C)[NH2+]1 ZINC000100217674 520024881 /nfs/dbraw/zinc/02/48/81/520024881.db2.gz CUFOZPDPAQJDTM-LSDHHAIUSA-N 1 0 241.419 3.894 50 30 BHEARO CCCCCCCCCC[C@H]1COC[C@H](C)[NH2+]1 ZINC000100217675 168650157 /nfs/dbraw/zinc/65/01/57/168650157.db2.gz CUFOZPDPAQJDTM-GJZGRUSLSA-N 1 0 241.419 3.894 50 30 BHEARO C/C=C/C1([N+](=O)Cc2ccccc2)CCCCC1 ZINC000100499403 343221614 /nfs/dbraw/zinc/22/16/14/343221614.db2.gz XASGVGUFPNMZFH-DGMWKNAMSA-N 1 0 243.350 3.895 50 30 BHEARO CCCCCCCCCCSC1=[NH+]CCN1 ZINC000100560938 520024003 /nfs/dbraw/zinc/02/40/03/520024003.db2.gz CHSDMTMIOQSVJL-UHFFFAOYSA-N 1 0 242.432 3.820 50 30 BHEARO CCCCCCCCC[N@H+](CC)CCN(C)C ZINC000101366878 398319162 /nfs/dbraw/zinc/31/91/62/398319162.db2.gz WDEIQJREMQHKSX-UHFFFAOYSA-N 1 0 242.451 3.621 50 30 BHEARO CCCCCCC[NH2+]Cc1ccc(N(C)C)cc1 ZINC000101756353 520057689 /nfs/dbraw/zinc/05/76/89/520057689.db2.gz MNDZDZYQVWOMNS-UHFFFAOYSA-N 1 0 248.414 3.813 50 30 BHEARO CCCCCCCC[NH2+]Cc1ccccn1 ZINC000101759770 384688355 /nfs/dbraw/zinc/68/83/55/384688355.db2.gz RPHOHIVITQPVKC-UHFFFAOYSA-N 1 0 220.360 3.532 50 30 BHEARO CN1CCCCC/C1=[NH+]\c1ccc(Cl)cc1 ZINC000102292245 191065104 /nfs/dbraw/zinc/06/51/04/191065104.db2.gz MCDSYWNGBOPFNW-FYWRMAATSA-N 1 0 236.746 3.876 50 30 BHEARO COc1ccc2[nH]cc(CC=[NH+]CC(C)C)c2c1 ZINC000102819969 175213414 /nfs/dbraw/zinc/21/34/14/175213414.db2.gz ISIGQSKVHCPLCT-QFULYMJESA-N 1 0 244.338 3.612 50 30 BHEARO O=[N+](Cc1ccc(Cl)cc1)c1ccccc1 ZINC000104061690 187302026 /nfs/dbraw/zinc/30/20/26/187302026.db2.gz JYXDRMQUJFWNKR-UHFFFAOYSA-N 1 0 231.682 3.601 50 30 BHEARO CCCCCCC[NH2+]Cc1ccsc1 ZINC000105344428 520057793 /nfs/dbraw/zinc/05/77/93/520057793.db2.gz LXUXGGXLZOVSBI-UHFFFAOYSA-N 1 0 211.374 3.808 50 30 BHEARO CCCCCCC[NH2+]Cc1ccc(C)o1 ZINC000105807310 520057089 /nfs/dbraw/zinc/05/70/89/520057089.db2.gz VHSBTILOYFZCQO-UHFFFAOYSA-N 1 0 209.333 3.648 50 30 BHEARO C[C@H]1CC[N@H+](CCCCC#N)[C@@H](c2ccco2)C1 ZINC000110642777 388647988 /nfs/dbraw/zinc/64/79/88/388647988.db2.gz PGNDDXXMKVKLAB-UONOGXRCSA-N 1 0 246.354 3.746 50 30 BHEARO C[C@@H]1CC[N@H+](CCCCC#N)[C@@H](c2ccco2)C1 ZINC000110642780 176168276 /nfs/dbraw/zinc/16/82/76/176168276.db2.gz PGNDDXXMKVKLAB-ZIAGYGMSSA-N 1 0 246.354 3.746 50 30 BHEARO C#CCCCC[NH2+][C@H](C)c1ccccc1Cl ZINC000130782206 386199608 /nfs/dbraw/zinc/19/96/08/386199608.db2.gz CAWSFHBBNCDWIX-GFCCVEGCSA-N 1 0 235.758 3.794 50 30 BHEARO C#CC[C@H](CC)[NH2+]C1CC(c2ccc(C)cc2)C1 ZINC000167514866 166206236 /nfs/dbraw/zinc/20/62/36/166206236.db2.gz UDLBAEZEOZZERL-CGZBRXJRSA-N 1 0 241.378 3.633 50 30 BHEARO C#CC[C@@H](CC)[NH2+]C1CC(c2ccc(C)cc2)C1 ZINC000167514973 187364639 /nfs/dbraw/zinc/36/46/39/187364639.db2.gz UDLBAEZEOZZERL-AQFXKWCLSA-N 1 0 241.378 3.633 50 30 BHEARO C=CCC[NH2+][C@@H](C)C(C)(C)c1ccccc1 ZINC000170591706 166267097 /nfs/dbraw/zinc/26/70/97/166267097.db2.gz DLPZANXUXOVGLV-ZDUSSCGKSA-N 1 0 217.356 3.518 50 30 BHEARO C=CCC[NH2+][C@H](C)C(C)(C)c1ccccc1 ZINC000170591707 166266396 /nfs/dbraw/zinc/26/63/96/166266396.db2.gz DLPZANXUXOVGLV-CYBMUJFWSA-N 1 0 217.356 3.518 50 30 BHEARO C=CC[NH2+][C@@H](C)c1ccc(-c2ccncc2)cc1 ZINC000180896554 134331884 /nfs/dbraw/zinc/33/18/84/134331884.db2.gz DBMGUOPENLSEHB-ZDUSSCGKSA-N 1 0 238.334 3.585 50 30 BHEARO C=CC[NH2+][C@H](C)c1ccc(-c2ccncc2)cc1 ZINC000180896573 134332020 /nfs/dbraw/zinc/33/20/20/134332020.db2.gz DBMGUOPENLSEHB-CYBMUJFWSA-N 1 0 238.334 3.585 50 30 BHEARO Cc1c2ccccc2oc1[C@H](C)[NH2+]CCCC#N ZINC000184088134 386142302 /nfs/dbraw/zinc/14/23/02/386142302.db2.gz OOEPOQWIDVCZLD-LBPRGKRZSA-N 1 0 242.322 3.696 50 30 BHEARO CCC[N@@+](C)(CC#CC1CC1)C1CCCCC1 ZINC000239297282 521324613 /nfs/dbraw/zinc/32/46/13/521324613.db2.gz DXYFEPKXQNSHLY-KRWDZBQOSA-N 1 0 234.407 3.589 50 30 BHEARO CCC[N@+](C)(CC#CC1CC1)C1CCCCC1 ZINC000239297283 521324960 /nfs/dbraw/zinc/32/49/60/521324960.db2.gz DXYFEPKXQNSHLY-QGZVFWFLSA-N 1 0 234.407 3.589 50 30 BHEARO CC(C)=CCC[C@@H](C)CC=[NH+]n1c(C)nnc1C ZINC000254843082 388377788 /nfs/dbraw/zinc/37/77/88/388377788.db2.gz XEZFPJOMCZUVPP-GFCCVEGCSA-N 1 0 248.374 3.501 50 30 BHEARO CC(C)=CCC[C@H](C)CC=[NH+]n1c(C)nnc1C ZINC000254843083 388377928 /nfs/dbraw/zinc/37/79/28/388377928.db2.gz XEZFPJOMCZUVPP-LBPRGKRZSA-N 1 0 248.374 3.501 50 30 BHEARO O=[N+](Cc1cccs1)c1ccc(Cl)cc1 ZINC000382675924 710974225 /nfs/dbraw/zinc/97/42/25/710974225.db2.gz QUDLBMWNRBKHOO-UHFFFAOYSA-N 1 0 237.711 3.662 50 30 BHEARO