smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cccc(C[NH+]2CCC3(CC([NH+]4CCCC4)C3)CC2)n1 ZINC000096159216 370205926 /nfs/dbraw/zinc/20/59/26/370205926.db2.gz CMCJJFOSJVHEQZ-UHFFFAOYSA-N 2 0 299.462 3.230 40 0 CGABRP Cc1ccccc1O[C@@H]1CCCC[C@@H]1[NH2+][C@H]1CCC[C@@H]1[NH3+] ZINC000242463365 376781109 /nfs/dbraw/zinc/78/11/09/376781109.db2.gz CZDFEEUDCHNUSS-NBOOPKSLSA-N 2 0 288.435 3.154 40 0 CGABRP c1ccc2c(c1)[C@@H]([NH2+]C1CCCC1)CC21CC[NH2+]CC1 ZINC000096062785 285523897 /nfs/dbraw/zinc/52/38/97/285523897.db2.gz DJOXBICZLSVSRV-KRWDZBQOSA-N 2 0 270.420 3.285 40 0 CGABRP C[NH2+]CCC[NH2+]Cc1ccc(-c2ccccc2)cc1 ZINC000008377118 170333607 /nfs/dbraw/zinc/33/36/07/170333607.db2.gz BYSSNYZHRSDQOZ-UHFFFAOYSA-N 2 0 254.377 3.053 40 0 CGABRP [NH3+][C@@H]1CCCC[C@H]1[NH2+][C@@H]1CCCC[C@@H]1OC1CCCC1 ZINC000218868468 376191402 /nfs/dbraw/zinc/19/14/02/376191402.db2.gz LXSMCOZCQWTNBZ-VQHPVUNQSA-N 2 0 280.456 3.116 40 0 CGABRP CC(C)(C)[NH2+]CC(C[NH2+]C(C)(C)C)C(=O)c1ccccc1 ZINC000001570623 368419229 /nfs/dbraw/zinc/41/92/29/368419229.db2.gz BVPRRSRVYCCLEP-UHFFFAOYSA-N 2 0 290.451 3.262 40 0 CGABRP Cc1ccc(-c2nc3ccc(C)cn3c2CC[NH3+])cc1 ZINC000002526959 368460453 /nfs/dbraw/zinc/46/04/53/368460453.db2.gz DQOCYACSYBACPH-UHFFFAOYSA-N 2 0 265.360 3.119 40 0 CGABRP CCC[N@@H+]1CCC[C@@H]1CCC[NH2+]Cc1ccccc1 ZINC000218328600 376186687 /nfs/dbraw/zinc/18/66/87/376186687.db2.gz FLSRGPUKSPHHAR-KRWDZBQOSA-N 2 0 260.425 3.431 40 0 CGABRP C1=C[C@H]2C[C@@H]1C[C@H]2C[NH+]1CCC([NH+]2CCCCC2)CC1 ZINC000004745800 368558928 /nfs/dbraw/zinc/55/89/28/368558928.db2.gz JWUYNPYFTDFITM-IKGGRYGDSA-N 2 0 274.452 3.149 40 0 CGABRP CC[NH+](CC)CCCC[N@H+]1C[C@@H]2CCCC[C@@H]2C1 ZINC000001688969 279092716 /nfs/dbraw/zinc/09/27/16/279092716.db2.gz XFLAITDQBSCSII-IYBDPMFKSA-N 2 0 252.446 3.230 40 0 CGABRP C[NH+](C)C[C@@H]1CCCCCCCCC[C@@H](C[NH+](C)C)C1=O ZINC000001631888 368424796 /nfs/dbraw/zinc/42/47/96/368424796.db2.gz HRQRILLGGNNYSD-IRXDYDNUSA-N 2 0 296.499 3.436 40 0 in-vivo CGABRP CC[NH+](CC)CCCC[NH+]1C[C@H]2CCCC[C@@H]2C1 ZINC000001688970 279092545 /nfs/dbraw/zinc/09/25/45/279092545.db2.gz XFLAITDQBSCSII-HZPDHXFCSA-N 2 0 252.446 3.230 40 0 CGABRP c1ccc(C[N@@H+]2C[C@H]3C[NH2+]C4(CCCCC4)[C@H]3C2)cc1 ZINC000257259400 190021890 /nfs/dbraw/zinc/02/18/90/190021890.db2.gz KYEMULWBSDGKEL-SJORKVTESA-N 2 0 270.420 3.041 40 0 CGABRP O=C(CCC[NH+]1CCCCC1)CCC[NH+]1CCCCC1 ZINC000001700516 368432648 /nfs/dbraw/zinc/43/26/48/368432648.db2.gz UYCYOYFXVACSII-UHFFFAOYSA-N 2 0 280.456 3.088 40 0 CGABRP [NH3+]CCC1C[NH+](C(c2ccccc2)c2ccccc2)C1 ZINC000066340280 369692896 /nfs/dbraw/zinc/69/28/96/369692896.db2.gz BSVIAHLFUOLJKY-UHFFFAOYSA-N 2 0 266.388 3.057 40 0 CGABRP C[NH2+]CCCNc1cc[nH+]c2c(C)ccc(Cl)c12 ZINC000222680185 376241407 /nfs/dbraw/zinc/24/14/07/376241407.db2.gz APKSFUGTKVBRKL-UHFFFAOYSA-N 2 0 263.772 3.218 40 0 CGABRP C1=C[C@H]2C[C@@H]1C[C@@H]2C[NH+]1CCC([NH+]2CCCCC2)CC1 ZINC000004745802 368558548 /nfs/dbraw/zinc/55/85/48/368558548.db2.gz JWUYNPYFTDFITM-IXDOHACOSA-N 2 0 274.452 3.149 40 0 CGABRP CC[NH+](CC)CCCC[NH+]1C[C@@H]2CCCC[C@H]2C1 ZINC000001688971 276323410 /nfs/dbraw/zinc/32/34/10/276323410.db2.gz XFLAITDQBSCSII-HOTGVXAUSA-N 2 0 252.446 3.230 40 0 CGABRP c1ccc(C[N@@H+]2C[C@@H]3C[NH2+]C4(CCCCC4)[C@@H]3C2)cc1 ZINC000257259397 190021636 /nfs/dbraw/zinc/02/16/36/190021636.db2.gz KYEMULWBSDGKEL-DLBZAZTESA-N 2 0 270.420 3.041 40 0 CGABRP C[NH2+]CCCNc1cc[nH+]c2ccc(C(C)C)cc12 ZINC000222678206 376241627 /nfs/dbraw/zinc/24/16/27/376241627.db2.gz QZMBPPLJPXCKML-UHFFFAOYSA-N 2 0 257.381 3.380 40 0 CGABRP Cc1cc(NCC[NH3+])c2c(Cl)cc(Cl)cc2[nH+]1 ZINC000222689499 230398429 /nfs/dbraw/zinc/39/84/29/230398429.db2.gz NUZYMGURWANTLZ-UHFFFAOYSA-N 2 0 270.163 3.221 40 0 CGABRP C[NH+](C)C[C@H]1CCCCCCCCC[C@H](C[NH+](C)C)C1=O ZINC000001631889 368424547 /nfs/dbraw/zinc/42/45/47/368424547.db2.gz HRQRILLGGNNYSD-IAGOWNOFSA-N 2 0 296.499 3.436 40 0 in-vivo CGABRP [NH3+][C@@H]1CCCC[C@@H]1[NH2+][C@H]1CCCC[C@H]1OC1CCCC1 ZINC000242548874 376783330 /nfs/dbraw/zinc/78/33/30/376783330.db2.gz LXSMCOZCQWTNBZ-LTIDMASMSA-N 2 0 280.456 3.116 40 0 CGABRP C[NH+]1CCC2(CC1)C[N@H+](Cc1ccco1)Cc1ccccc12 ZINC000096242383 277035487 /nfs/dbraw/zinc/03/54/87/277035487.db2.gz SECVQCCJOJRBNR-UHFFFAOYSA-N 2 0 296.414 3.259 40 0 CGABRP Cc1ccccc1O[C@H]1CCCC[C@@H]1[NH2+][C@@H]1CCC[C@@H]1[NH3+] ZINC000218885480 376191221 /nfs/dbraw/zinc/19/12/21/376191221.db2.gz CZDFEEUDCHNUSS-DFGXFYAUSA-N 2 0 288.435 3.154 40 0 CGABRP c1ccc(C[NH+]2CCC3(CC[N@@H+](CC4CCC4)C3)CC2)nc1 ZINC000096157566 370206099 /nfs/dbraw/zinc/20/60/99/370206099.db2.gz HVECHLNEIQSJDR-UHFFFAOYSA-N 2 0 299.462 3.170 40 0 CGABRP CCCCC[N@H+]1C[C@@H]2C[NH+](Cc3ccccc3)C[C@@H]2C1 ZINC000096081102 185091712 /nfs/dbraw/zinc/09/17/12/185091712.db2.gz LGYBKSOLYCPIFF-HDICACEKSA-N 2 0 272.436 3.240 40 0 CGABRP Cc1cc[n+]([C@H](C)CC[C@H](C)[n+]2ccc(C)cc2)cc1 ZINC000018130917 292027957 /nfs/dbraw/zinc/02/79/57/292027957.db2.gz LAFBSYLPHBKNFT-HDICACEKSA-N 2 0 270.420 3.481 40 0 CGABRP CCCCc1ccc2[nH+]ccc(NCCC[NH3+])c2c1 ZINC000222683133 529028196 /nfs/dbraw/zinc/02/81/96/529028196.db2.gz APAHUWOURVVULZ-UHFFFAOYSA-N 2 0 257.381 3.338 40 0 CGABRP Cc1cc(NCCC[NH3+])c2cc(Br)ccc2[nH+]1 ZINC000222687703 230398451 /nfs/dbraw/zinc/39/84/51/230398451.db2.gz OAJNFDMESZSXIL-UHFFFAOYSA-N 2 0 294.196 3.066 40 0 CGABRP CC1(C)CC(NC2=[NH+][C@@H]3CCCC[C@H]3S2)CC(C)(C)[NH2+]1 ZINC000255187545 377740613 /nfs/dbraw/zinc/74/06/13/377740613.db2.gz FGMGMDYEJULCCB-CHWSQXEVSA-N 2 0 295.496 3.299 40 0 CGABRP C1C[C@H]2C[C@@H]1[C@@H]([NH+]1CCC([NH+]3CCCCC3)CC1)C2 ZINC000004904170 170039078 /nfs/dbraw/zinc/03/90/78/170039078.db2.gz NEIRHHUOEXWQHS-UXLLHSPISA-N 2 0 262.441 3.125 40 0 CGABRP [NH3+]C[C@H](S[C@@H](C[NH3+])c1ccccc1)c1ccccc1 ZINC000095719848 345901155 /nfs/dbraw/zinc/90/11/55/345901155.db2.gz LHFPTPNOJLEGKT-HOTGVXAUSA-N 2 0 272.417 3.120 40 0 CGABRP c1ccc(NC(Nc2ccccn2)c2ccncc2)nc1 ZINC000001728077 368435705 /nfs/dbraw/zinc/43/57/05/368435705.db2.gz RUWUCMYFYDRODE-UHFFFAOYSA-N 2 0 277.331 3.094 40 0 CGABRP Cc1ccc(C[NH+]2CCC3(CC2)C[NH2+]Cc2ccccc23)o1 ZINC000096242596 370208698 /nfs/dbraw/zinc/20/86/98/370208698.db2.gz PLRFSHFCJJXCCD-UHFFFAOYSA-N 2 0 296.414 3.225 40 0 CGABRP CCC[N@@H+]1CCC[C@H]1CCC[NH2+]Cc1ccccc1 ZINC000218328690 376187024 /nfs/dbraw/zinc/18/70/24/376187024.db2.gz FLSRGPUKSPHHAR-QGZVFWFLSA-N 2 0 260.425 3.431 40 0 CGABRP Cc1ccc2c(c1)[C@H]([NH2+]C(C)C)CC21CC[NH2+]CC1 ZINC000096062794 292367175 /nfs/dbraw/zinc/36/71/75/292367175.db2.gz DUZQYDMRDSZHJG-MRXNPFEDSA-N 2 0 258.409 3.059 40 0 CGABRP C[NH2+]CCC1CC[NH+](Cc2ccc(Cl)cc2)CC1 ZINC000015424011 277021435 /nfs/dbraw/zinc/02/14/35/277021435.db2.gz PAZDCCHSAGDLSX-UHFFFAOYSA-N 2 0 266.816 3.162 40 0 CGABRP Cc1ccc2c(c1)C1(C[C@H]2[NH2+]C(C)C)CC[NH2+]CC1 ZINC000096062793 281051043 /nfs/dbraw/zinc/05/10/43/281051043.db2.gz MIWJRVDZHJURFD-MRXNPFEDSA-N 2 0 258.409 3.059 40 0 CGABRP [NH3+][C@@H]1CCCC[C@@H]1[NH2+][C@@H]1CCCC[C@H]1OC1CCCC1 ZINC000242548876 295298295 /nfs/dbraw/zinc/29/82/95/295298295.db2.gz LXSMCOZCQWTNBZ-YYIAUSFCSA-N 2 0 280.456 3.116 40 0 CGABRP CC(C[NH2+]Cc1ccccc1)C[NH2+]Cc1ccccc1 ZINC000166597027 346187026 /nfs/dbraw/zinc/18/70/26/346187026.db2.gz UTVKWYMBAOILSL-UHFFFAOYSA-N 2 0 268.404 3.202 40 0 CGABRP C[NH2+][C@H]1CC[C@H]([N@H+](Cc2ccccc2)C2CC2)CC1 ZINC000242750726 376782673 /nfs/dbraw/zinc/78/26/73/376782673.db2.gz ZXRJVNBQEQUKFE-WKILWMFISA-N 2 0 258.409 3.182 40 0 CGABRP CC(C)[NH2+][C@@H]1CCC2(CC[NH2+]CC2)c2ccccc21 ZINC000096088801 392245751 /nfs/dbraw/zinc/24/57/51/392245751.db2.gz GOPHZZJUBYFXFS-MRXNPFEDSA-N 2 0 258.409 3.141 40 0 CGABRP CC(C)Oc1ccc(C[NH2+][C@H]2C[C@H](C)[N@H+](C)C[C@H]2C)cc1 ZINC000005276233 170081924 /nfs/dbraw/zinc/08/19/24/170081924.db2.gz HRLJEQMOQMTHFP-VKJFTORMSA-N 2 0 290.451 3.292 40 0 CGABRP C[NH2+][C@H]1CC[C@H]([N@H+](Cc2ccccc2)C(C)C)CC1 ZINC000242750497 261271085 /nfs/dbraw/zinc/27/10/85/261271085.db2.gz ZOWAXMQYBHXRNC-QAQDUYKDSA-N 2 0 260.425 3.428 40 0 CGABRP Cc1cc(NCCC[NH3+])c2cc(Cl)cc(C)c2[nH+]1 ZINC000222688529 230398440 /nfs/dbraw/zinc/39/84/40/230398440.db2.gz GMDWBYBEDAOJNY-UHFFFAOYSA-N 2 0 263.772 3.266 40 0 CGABRP Cc1cc(N2CC[NH2+]CC2)c2cc(C(C)C)ccc2[nH+]1 ZINC000040175096 397610508 /nfs/dbraw/zinc/61/05/08/397610508.db2.gz JQPKNEXACCZQOU-UHFFFAOYSA-N 2 0 269.392 3.076 40 0 CGABRP CC1(C)CC(NC2=[NH+][C@H]3CCCC[C@@H]3S2)CC(C)(C)[NH2+]1 ZINC000255187548 276100576 /nfs/dbraw/zinc/10/05/76/276100576.db2.gz FGMGMDYEJULCCB-STQMWFEESA-N 2 0 295.496 3.299 40 0 CGABRP CN1[C@H](Cc2ccccc2)[C@@H]2C[C@@]3(C)[C@H](CCCC[C@@H]13)[NH2+]2 ZINC000257280483 377796572 /nfs/dbraw/zinc/79/65/72/377796572.db2.gz OLBMUNVNIUFADC-APAFKAMOSA-N 2 0 284.447 3.223 40 0 CGABRP C[NH2+]CCCNc1cc(C)[nH+]c2cc(C)cc(C)c12 ZINC000222685729 529971721 /nfs/dbraw/zinc/97/17/21/529971721.db2.gz NAWXALPKIQEEAA-UHFFFAOYSA-N 2 0 257.381 3.181 40 0 CGABRP CC[NH+](CC)CC[C@@H]1Cn2cccc2C[N@@H+](C2CCC2)C1 ZINC000585095566 346724623 /nfs/dbraw/zinc/72/46/23/346724623.db2.gz XRRJAMGSSWTPPT-MRXNPFEDSA-N 2 0 289.467 3.204 40 0 CGABRP c1ccc2c[n+](CC[n+]3ccc4ccccc4c3)ccc2c1 ZINC000001669611 368429122 /nfs/dbraw/zinc/42/91/22/368429122.db2.gz PUOGUNDRTQHXEQ-UHFFFAOYSA-N 2 0 286.378 3.268 40 0 CGABRP [NH3+]C1[C@@H]2C[NH+](Cc3ccccc3)C[C@@H]1CCCCC2 ZINC000036379903 369017943 /nfs/dbraw/zinc/01/79/43/369017943.db2.gz BLYXBVBIVQUIRI-HOTGVXAUSA-N 2 0 258.409 3.026 40 0 CGABRP CCCCc1ccc2[nH+]c(C)cc(NCC[NH3+])c2c1 ZINC000222692087 376240940 /nfs/dbraw/zinc/24/09/40/376240940.db2.gz LLFWLQRMOKIJHW-UHFFFAOYSA-N 2 0 257.381 3.256 40 0 CGABRP Cc1cccc[n+]1[C@@H](C)CC[C@H](C)[n+]1ccccc1C ZINC000001666310 302074187 /nfs/dbraw/zinc/07/41/87/302074187.db2.gz GWPPAQPWDGXZNU-ROUUACIJSA-N 2 0 270.420 3.481 40 0 CGABRP [NH3+][C@H]1CCCC[C@@H]1[NH2+][C@@H]1CCCC[C@@H]1OC1CCCC1 ZINC000218868411 376191439 /nfs/dbraw/zinc/19/14/39/376191439.db2.gz LXSMCOZCQWTNBZ-NXOAAHMSSA-N 2 0 280.456 3.116 40 0 CGABRP C[NH2+]C1CCC([N@H+](Cc2ccccc2)C2CC2)CC1 ZINC000079438022 369968349 /nfs/dbraw/zinc/96/83/49/369968349.db2.gz ZXRJVNBQEQUKFE-UHFFFAOYSA-N 2 0 258.409 3.182 40 0 CGABRP Cc1cc[n+]([C@H](C)CC[C@@H](C)[n+]2ccc(C)cc2)cc1 ZINC000001666313 292028130 /nfs/dbraw/zinc/02/81/30/292028130.db2.gz LAFBSYLPHBKNFT-QZTJIDSGSA-N 2 0 270.420 3.481 40 0 CGABRP CC(C)Oc1ccc(C[NH2+][C@H]2C[C@@H](C)[N@H+](C)C[C@@H]2C)cc1 ZINC000013804037 368667364 /nfs/dbraw/zinc/66/73/64/368667364.db2.gz HRLJEQMOQMTHFP-DAYGRLMNSA-N 2 0 290.451 3.292 40 0 CGABRP c1ccc2c(c1)[C@H]([NH2+]C1CCCC1)CC21CC[NH2+]CC1 ZINC000096062784 296626696 /nfs/dbraw/zinc/62/66/96/296626696.db2.gz DJOXBICZLSVSRV-QGZVFWFLSA-N 2 0 270.420 3.285 40 0 CGABRP C[NH2+]CCC[NH2+]Cc1ccc(OCc2cccs2)cc1 ZINC000007524048 170288841 /nfs/dbraw/zinc/28/88/41/170288841.db2.gz ZYCOWBKUVZJGTK-UHFFFAOYSA-N 2 0 290.432 3.026 40 0 CGABRP c1ccc2c[n+](C[n+]3ccc4ccccc4c3)ccc2c1 ZINC000001669172 368429032 /nfs/dbraw/zinc/42/90/32/368429032.db2.gz DLMIROXKRNHECN-UHFFFAOYSA-N 2 0 272.351 3.074 40 0 CGABRP CC[NH+](CC)CCSCCSCC[NH+](CC)CC ZINC000004416425 368546374 /nfs/dbraw/zinc/54/63/74/368546374.db2.gz VUBCXWHBJHMDBK-UHFFFAOYSA-N 2 0 292.558 3.136 40 0 CGABRP CCCCc1ccc2[nH+]c(C)cc(N3CC[NH2+]CC3)c2c1 ZINC000225322173 376302578 /nfs/dbraw/zinc/30/25/78/376302578.db2.gz VBQGIZCENKFFOL-UHFFFAOYSA-N 2 0 283.419 3.295 40 0 CGABRP CC1(C)CC(NC2=[NH+][C@@H]3CCCC[C@@H]3S2)CC(C)(C)[NH2+]1 ZINC000255187546 278190960 /nfs/dbraw/zinc/19/09/60/278190960.db2.gz FGMGMDYEJULCCB-OLZOCXBDSA-N 2 0 295.496 3.299 40 0 CGABRP CC(C)(C)[NH2+]CC1CC[NH+](Cc2ccccc2)CC1 ZINC000008731150 170351200 /nfs/dbraw/zinc/35/12/00/170351200.db2.gz OKDOEBYOOVSLCY-UHFFFAOYSA-N 2 0 260.425 3.287 40 0 CGABRP Cc1ccc2c(c1)[C@@H]([NH2+]C(C)C)CC21CC[NH2+]CC1 ZINC000096062795 281090445 /nfs/dbraw/zinc/09/04/45/281090445.db2.gz DUZQYDMRDSZHJG-INIZCTEOSA-N 2 0 258.409 3.059 40 0 CGABRP [NH3+]CC1CC[NH+](Cc2c(Cl)cccc2Cl)CC1 ZINC000034973262 368985444 /nfs/dbraw/zinc/98/54/44/368985444.db2.gz MTNXMXJFFQIXMZ-UHFFFAOYSA-N 2 0 273.207 3.164 40 0 CGABRP C[NH2+]C1CCC([N@H+](Cc2ccccc2)C(C)C)CC1 ZINC000079437968 369969022 /nfs/dbraw/zinc/96/90/22/369969022.db2.gz ZOWAXMQYBHXRNC-UHFFFAOYSA-N 2 0 260.425 3.428 40 0 CGABRP c1ccc(C[N@@H+]2C[C@H]3C[NH2+]C4(CCCCC4)[C@@H]3C2)cc1 ZINC000257259398 190021812 /nfs/dbraw/zinc/02/18/12/190021812.db2.gz KYEMULWBSDGKEL-IAGOWNOFSA-N 2 0 270.420 3.041 40 0 CGABRP NC(=[NH2+])SCCCCCCCCCCSC(N)=[NH2+] ZINC000005113106 170067084 /nfs/dbraw/zinc/06/70/84/170067084.db2.gz OGLIDZHQKBCSTG-UHFFFAOYSA-N 2 0 290.502 3.361 40 0 CGABRP CN1[C@H]2C[C@@]3(C)[C@@H]1CCCC[C@H]3[NH2+][C@@H]2Cc1ccccc1 ZINC000257308069 377796757 /nfs/dbraw/zinc/79/67/57/377796757.db2.gz TVHKUGPOHVNBKQ-MTHXSQLBSA-N 2 0 284.447 3.223 40 0 CGABRP [NH3+]CCC1CC[NH+](Cc2ccc(C(F)(F)F)cc2)CC1 ZINC000015423989 368695016 /nfs/dbraw/zinc/69/50/16/368695016.db2.gz SWEYQWBMAMJPEV-UHFFFAOYSA-N 2 0 286.341 3.266 40 0 CGABRP Cc1cc(N2CC[NH+](CC3CC3)CC2)c2cc(F)ccc2[nH+]1 ZINC000301677309 373797690 /nfs/dbraw/zinc/79/76/90/373797690.db2.gz QLFGFKZKTIJDRL-UHFFFAOYSA-N 2 0 299.393 3.214 40 0 CGABRP C[N@H+](Cc1ccco1)[C@H]1CCC12CC[NH+](CC1CC1)CC2 ZINC000096051597 185075136 /nfs/dbraw/zinc/07/51/36/185075136.db2.gz DRFLTEJMDZAGRR-KRWDZBQOSA-N 2 0 288.435 3.366 40 0 CGABRP CCCCC[NH+]1C[C@H]2C[NH+](Cc3ccccc3)C[C@@H]2C1 ZINC000096081103 185090795 /nfs/dbraw/zinc/09/07/95/185090795.db2.gz LGYBKSOLYCPIFF-ROUUACIJSA-N 2 0 272.436 3.240 40 0 CGABRP C[n+]1ccc2ccccc2c1-c1c2ccccc2cc[n+]1C ZINC000001564232 368419686 /nfs/dbraw/zinc/41/96/86/368419686.db2.gz KEAWHAGVULGXBA-UHFFFAOYSA-N 2 0 286.378 3.309 40 0 CGABRP CC(C)(C)c1cc[n+](C[n+]2ccc(C(C)(C)C)cc2)cc1 ZINC000001613454 277265830 /nfs/dbraw/zinc/26/58/30/277265830.db2.gz XCVPWZGPOABPOI-UHFFFAOYSA-N 2 0 284.447 3.362 40 0 CGABRP C[NH2+]CCCNc1cc(C)[nH+]c2ccc(Cl)cc12 ZINC000222687514 529971496 /nfs/dbraw/zinc/97/14/96/529971496.db2.gz ZLFVDNGJYWRVOQ-UHFFFAOYSA-N 2 0 263.772 3.218 40 0 CGABRP CCCCCC[NH2+]C[C@@H]1CCC[N@@H+]2CCCC[C@@H]12 ZINC000584905917 346723968 /nfs/dbraw/zinc/72/39/68/346723968.db2.gz MZQULUHGEYIEKD-HOTGVXAUSA-N 2 0 252.446 3.421 40 0 CGABRP CCCC[C@@H](c1ccc(F)cc1)[NH+]1CCC([NH3+])CC1 ZINC000013998360 368671922 /nfs/dbraw/zinc/67/19/22/368671922.db2.gz OMDYWRPENFFNSI-INIZCTEOSA-N 2 0 264.388 3.480 40 0 CGABRP Cc1ccccc1O[C@@H]1CCCC[C@@H]1[NH2+][C@@H]1CCC[C@H]1[NH3+] ZINC000242463366 376781603 /nfs/dbraw/zinc/78/16/03/376781603.db2.gz CZDFEEUDCHNUSS-XLMAVXFVSA-N 2 0 288.435 3.154 40 0 CGABRP Cc1cc(NCCC[NH3+])c2cc(C(C)C)ccc2[nH+]1 ZINC000222686449 230398229 /nfs/dbraw/zinc/39/82/29/230398229.db2.gz OOTPLDFPBQNMFQ-UHFFFAOYSA-N 2 0 257.381 3.427 40 0 CGABRP Cc1ccccc1O[C@@H]1CCCC[C@H]1[NH2+][C@@H]1CCC[C@@H]1[NH3+] ZINC000218885566 376190917 /nfs/dbraw/zinc/19/09/17/376190917.db2.gz CZDFEEUDCHNUSS-BVIKNXMNSA-N 2 0 288.435 3.154 40 0 CGABRP [NH3+][C@@H]1CCCC[C@@H]1[NH2+][C@@H]1CCCC[C@@H]1OC1CCCC1 ZINC000218868355 376191128 /nfs/dbraw/zinc/19/11/28/376191128.db2.gz LXSMCOZCQWTNBZ-TWMKSMIVSA-N 2 0 280.456 3.116 40 0 CGABRP [NH3+][C@H]1CCCC[C@H]1[NH2+][C@@H]1CCCC[C@@H]1OC1CCCC1 ZINC000218868535 376191288 /nfs/dbraw/zinc/19/12/88/376191288.db2.gz LXSMCOZCQWTNBZ-HZMVEIRTSA-N 2 0 280.456 3.116 40 0 CGABRP Cc1ccccc1O[C@H]1CCCC[C@H]1[NH2+][C@@H]1CCC[C@@H]1[NH3+] ZINC000218885652 376191496 /nfs/dbraw/zinc/19/14/96/376191496.db2.gz CZDFEEUDCHNUSS-LHHMISFZSA-N 2 0 288.435 3.154 40 0 CGABRP CN1[C@H]2C[C@@]3(C)[C@@H]1CCCC[C@H]3[NH2+][C@H]2Cc1ccccc1 ZINC000257308070 377795976 /nfs/dbraw/zinc/79/59/76/377795976.db2.gz TVHKUGPOHVNBKQ-QXCZDIPSSA-N 2 0 284.447 3.223 40 0 CGABRP CC(C)(C[NH2+]Cc1ccccc1)C[NH+]1CCCCC1 ZINC000005497178 170104880 /nfs/dbraw/zinc/10/48/80/170104880.db2.gz ZDVSQUZHYJOUOQ-UHFFFAOYSA-N 2 0 260.425 3.288 40 0 CGABRP C[NH2+]CCCNc1cc(C)[nH+]c2c(C)ccc(C)c12 ZINC000222685462 529971513 /nfs/dbraw/zinc/97/15/13/529971513.db2.gz PFHLKOKBZOEOGY-UHFFFAOYSA-N 2 0 257.381 3.181 40 0 CGABRP c1ccc(C[N@H+]2C[C@H]3[C@@H](C[NH2+]C34CCCCC4)C2)cc1 ZINC000257259399 190021532 /nfs/dbraw/zinc/02/15/32/190021532.db2.gz KYEMULWBSDGKEL-IRXDYDNUSA-N 2 0 270.420 3.041 40 0 CGABRP Cc1ccc2c(c1)C1(C[C@@H]2[NH2+]C(C)C)CC[NH2+]CC1 ZINC000096062792 370203397 /nfs/dbraw/zinc/20/33/97/370203397.db2.gz MIWJRVDZHJURFD-INIZCTEOSA-N 2 0 258.409 3.059 40 0 CGABRP CCc1ccc2[nH+]c(C)cc(NCCC[NH2+]C)c2c1 ZINC000222686266 273771110 /nfs/dbraw/zinc/77/11/10/273771110.db2.gz SRHUUQVKKULYEX-UHFFFAOYSA-N 2 0 257.381 3.127 40 0 CGABRP [NH3+][C@@H]1CCCC[C@@H]1[NH2+][C@H]1CCCC[C@@H]1OC1CCCC1 ZINC000242548875 376782865 /nfs/dbraw/zinc/78/28/65/376782865.db2.gz LXSMCOZCQWTNBZ-QZWWFDLISA-N 2 0 280.456 3.116 40 0 CGABRP CC1(C)CC(NC2=[NH+][C@H]3CCCC[C@H]3S2)CC(C)(C)[NH2+]1 ZINC000255187547 275809111 /nfs/dbraw/zinc/80/91/11/275809111.db2.gz FGMGMDYEJULCCB-QWHCGFSZSA-N 2 0 295.496 3.299 40 0 CGABRP CC(C)Oc1ccc(C[NH2+][C@H]2C[C@H](C)[N@H+](C)C[C@@H]2C)cc1 ZINC000013804041 368667421 /nfs/dbraw/zinc/66/74/21/368667421.db2.gz HRLJEQMOQMTHFP-MPGHIAIKSA-N 2 0 290.451 3.292 40 0 CGABRP Cc1cccc[n+]1[C@H](C)CC[C@@H](C)[n+]1ccccc1C ZINC000001666309 302074077 /nfs/dbraw/zinc/07/40/77/302074077.db2.gz GWPPAQPWDGXZNU-QZTJIDSGSA-N 2 0 270.420 3.481 40 0 CGABRP Cc1cc[n+]([C@@H](C)CC[C@H](C)[n+]2ccc(C)cc2)cc1 ZINC000001666314 292027981 /nfs/dbraw/zinc/02/79/81/292027981.db2.gz LAFBSYLPHBKNFT-ROUUACIJSA-N 2 0 270.420 3.481 40 0 CGABRP CC[NH+](CC)CC[C@H]1Cn2cccc2C[N@@H+](C2CCC2)C1 ZINC000585095565 346724246 /nfs/dbraw/zinc/72/42/46/346724246.db2.gz XRRJAMGSSWTPPT-INIZCTEOSA-N 2 0 289.467 3.204 40 0 CGABRP C=Cc1cc[n+](CCCCC[n+]2ccc(C=C)cc2)cc1 ZINC000001703759 368433047 /nfs/dbraw/zinc/43/30/47/368433047.db2.gz ZTNZXWCTOGWKKD-UHFFFAOYSA-N 2 0 280.415 3.418 40 0 CGABRP C[NH2+][C@H]1CC[C@H]([N@H+](Cc2ccccc2)C2CC2)CC1 ZINC000100178677 370272574 /nfs/dbraw/zinc/27/25/74/370272574.db2.gz ZXRJVNBQEQUKFE-IYBDPMFKSA-N 2 0 258.409 3.182 40 0 CGABRP C[NH2+][C@H]1CC[C@H]([N@H+](Cc2ccccc2)C(C)C)CC1 ZINC000100178689 370274201 /nfs/dbraw/zinc/27/42/01/370274201.db2.gz ZOWAXMQYBHXRNC-CALCHBBNSA-N 2 0 260.425 3.428 40 0 CGABRP CC(C)Oc1ccc(C[NH2+][C@H]2C[C@@H](C)[N@H+](C)C[C@H]2C)cc1 ZINC000005275405 170082179 /nfs/dbraw/zinc/08/21/79/170082179.db2.gz HRLJEQMOQMTHFP-RKVPGOIHSA-N 2 0 290.451 3.292 40 0 CGABRP Cc1cc(NCCC[NH3+])c2c(Cl)ccc(C)c2[nH+]1 ZINC000222688803 230398224 /nfs/dbraw/zinc/39/82/24/230398224.db2.gz JZKQJBHOIPONKJ-UHFFFAOYSA-N 2 0 263.772 3.266 40 0 CGABRP C[C@@H]1CCCN([C@@H](C[NH3+])c2ccc(Cl)cc2)C1 ZINC000038860464 369147267 /nfs/dbraw/zinc/14/72/67/369147267.db2.gz NJLPFISAWFGTMU-RISCZKNCSA-N 2 0 252.789 3.072 40 0 CGABRP [NH3+]C[C@@H](S[C@H](C[NH3+])c1ccccc1)c1ccccc1 ZINC000095719850 345900752 /nfs/dbraw/zinc/90/07/52/345900752.db2.gz LHFPTPNOJLEGKT-HZPDHXFCSA-N 2 0 272.417 3.120 40 0 CGABRP Clc1ccc(Cl)c(C[NH2+]CC2CC[NH2+]CC2)c1 ZINC000072203582 176341476 /nfs/dbraw/zinc/34/14/76/176341476.db2.gz GVIIEOFDNVLSSS-UHFFFAOYSA-N 2 0 273.207 3.083 40 0 CGABRP CCCC[C@H](c1ccc(F)cc1)[NH+]1CCC([NH3+])CC1 ZINC000013998357 368672294 /nfs/dbraw/zinc/67/22/94/368672294.db2.gz OMDYWRPENFFNSI-MRXNPFEDSA-N 2 0 264.388 3.480 40 0 CGABRP C[NH+](C)CCCn1c2ccccc2c2c[nH+]ccc21 ZINC000001635460 368425319 /nfs/dbraw/zinc/42/53/19/368425319.db2.gz KANHIRFMWXUGCA-UHFFFAOYSA-N 2 0 253.349 3.141 40 0 in-vitro CGABRP CCN(CC)CP(C[NH+](CC)CC)C[NH+](CC)CC ZINC000001689790 368431556 /nfs/dbraw/zinc/43/15/56/368431556.db2.gz OLAVNUMCBMWBMW-UHFFFAOYSA-N 2 0 289.448 3.366 40 0 CGABRP c1ccc([C@H]2CC[NH2+][C@@H]3CCCC[N@@H+](CC4CC4)[C@H]23)cc1 ZINC000019373930 368750732 /nfs/dbraw/zinc/75/07/32/368750732.db2.gz XTVNLFQGNZJUNO-GUDVDZBRSA-N 2 0 284.447 3.397 40 0 CGABRP [NH3+]CCCCC[N@H+](Cc1ccco1)C1CCCC1 ZINC000096523833 295228090 /nfs/dbraw/zinc/22/80/90/295228090.db2.gz ZCLYWGICKHSKHB-UHFFFAOYSA-N 2 0 250.386 3.153 40 0 CGABRP [NH3+]CCCC1(CCC[NH3+])c2ccccc2-c2ccccc21 ZINC000002038647 303374495 /nfs/dbraw/zinc/37/44/95/303374495.db2.gz YREZIWUCYDRMPK-UHFFFAOYSA-N 2 0 280.415 3.431 40 0 CGABRP Cc1cc(NCCC[NH3+])c2ccc(Cl)c(C)c2[nH+]1 ZINC000222688234 230398377 /nfs/dbraw/zinc/39/83/77/230398377.db2.gz POVHWQNFQVXNOD-UHFFFAOYSA-N 2 0 263.772 3.266 40 0 CGABRP C[NH2+]CCCNc1cc(C)[nH+]c2c(C)cc(C)cc12 ZINC000222685185 529971660 /nfs/dbraw/zinc/97/16/60/529971660.db2.gz FNOFJFJXHYYBSA-UHFFFAOYSA-N 2 0 257.381 3.181 40 0 CGABRP [NH3+]CC1CC[NH+](Cc2ccc(Cl)c(Cl)c2)CC1 ZINC000034958729 368982440 /nfs/dbraw/zinc/98/24/40/368982440.db2.gz UBIHINRVQFQDQN-UHFFFAOYSA-N 2 0 273.207 3.164 40 0 CGABRP Cc1ccccc1O[C@@H]1CCCC[C@@H]1[NH2+][C@H]1CCC[C@H]1[NH3+] ZINC000252514730 377635872 /nfs/dbraw/zinc/63/58/72/377635872.db2.gz CZDFEEUDCHNUSS-MUQADHOPSA-N 2 0 288.435 3.154 40 0 CGABRP CCc1cccc2c(NCCC[NH2+]C)cc(C)[nH+]c12 ZINC000222685994 273771661 /nfs/dbraw/zinc/77/16/61/273771661.db2.gz RSKYLYUFXYSEJD-UHFFFAOYSA-N 2 0 257.381 3.127 40 0 CGABRP C1C[C@H]2C[C@@H]1[C@H]([NH+]1CCC([NH+]3CCCCC3)CC1)C2 ZINC000000243764 368323443 /nfs/dbraw/zinc/32/34/43/368323443.db2.gz NEIRHHUOEXWQHS-ZMSDIMECSA-N 2 0 262.441 3.125 40 0 CGABRP C[NH2+]CCC1CC[NH+](Cc2ccccc2Cl)CC1 ZINC000015424013 368694786 /nfs/dbraw/zinc/69/47/86/368694786.db2.gz DIJGAVIWQNHGKL-UHFFFAOYSA-N 2 0 266.816 3.162 40 0 CGABRP c1ccc2c(c1)/C=[NH+]/CC/[NH+]=C/c1ccccc1NCCN2 ZINC000017109976 368727505 /nfs/dbraw/zinc/72/75/05/368727505.db2.gz VEWUWPWFOFCRJF-IWGRKNQJSA-N 2 0 292.386 3.062 40 0 CGABRP [NH3+]CCNc1cc[nH+]c2ccc(Oc3ccccc3)cc12 ZINC000222681745 376240218 /nfs/dbraw/zinc/24/02/18/376240218.db2.gz DMKVPPMBEXGIMZ-UHFFFAOYSA-N 2 0 279.343 3.398 40 0 CGABRP CC[NH+](CC)CCN(CC[NH+](CC)CC)c1ccccc1 ZINC000001683227 169741068 /nfs/dbraw/zinc/74/10/68/169741068.db2.gz FPVVUDMZUOYOEU-UHFFFAOYSA-N 2 0 291.483 3.177 40 0 CGABRP CCCn1c2ccccc2nc1NCC[NH+](CC)CC ZINC000005817561 170142882 /nfs/dbraw/zinc/14/28/82/170142882.db2.gz LAUNQBZPNMVKEF-UHFFFAOYSA-N 2 0 274.412 3.200 40 0 CGABRP CCCCC[NH+]1C[C@@H]2C[NH+](Cc3ccccc3)C[C@H]2C1 ZINC000096081104 185091113 /nfs/dbraw/zinc/09/11/13/185091113.db2.gz LGYBKSOLYCPIFF-QZTJIDSGSA-N 2 0 272.436 3.240 40 0 CGABRP CC[NH+](CC)CC(C[NH+](CC)CC)OCc1ccccc1 ZINC000057452064 369537924 /nfs/dbraw/zinc/53/79/24/369537924.db2.gz UZMWGMCPWDTNLJ-UHFFFAOYSA-N 2 0 292.467 3.255 40 0 CGABRP C[N@H+](Cc1ccco1)[C@@H]1CCC12CC[NH+](CC1CC1)CC2 ZINC000096051596 185074004 /nfs/dbraw/zinc/07/40/04/185074004.db2.gz DRFLTEJMDZAGRR-QGZVFWFLSA-N 2 0 288.435 3.366 40 0 CGABRP Nc1ccc2c(c1)C(CCC[NH3+])(CCC[NH3+])c1ccccc1-2 ZINC000255189863 303374458 /nfs/dbraw/zinc/37/44/58/303374458.db2.gz SPWKSRVUIUCPGV-UHFFFAOYSA-N 2 0 295.430 3.013 40 0 CGABRP C[NH2+]CCCNc1cc(C)[nH+]c2c(C)c(C)ccc12 ZINC000222684926 529971609 /nfs/dbraw/zinc/97/16/09/529971609.db2.gz JDPDFQJQRZYPJX-UHFFFAOYSA-N 2 0 257.381 3.181 40 0 CGABRP [NH3+]C[C@H](S[C@H](C[NH3+])c1ccccc1)c1ccccc1 ZINC000095719846 345900993 /nfs/dbraw/zinc/90/09/93/345900993.db2.gz LHFPTPNOJLEGKT-IYBDPMFKSA-N 2 0 272.417 3.120 40 0 CGABRP Cc1ccccc1O[C@@H]1CCCC[C@@H]1[NH2+][C@@H]1CCC[C@@H]1[NH3+] ZINC000218885403 376191860 /nfs/dbraw/zinc/19/18/60/376191860.db2.gz CZDFEEUDCHNUSS-UIBIWLFHSA-N 2 0 288.435 3.154 40 0 CGABRP C1=C[C@@H]2C[C@H]1C[C@@H]2C[NH+]1CCC([NH+]2CCCCC2)CC1 ZINC000033323958 368962493 /nfs/dbraw/zinc/96/24/93/368962493.db2.gz JWUYNPYFTDFITM-GVDBMIGSSA-N 2 0 274.452 3.149 40 0 CGABRP Cc1cccc[n+]1[C@H](C)CC[C@H](C)[n+]1ccccc1C ZINC000018167444 170744418 /nfs/dbraw/zinc/74/44/18/170744418.db2.gz GWPPAQPWDGXZNU-HDICACEKSA-N 2 0 270.420 3.481 40 0 CGABRP C[C@H]1CCCN([C@@H](C[NH3+])c2ccc(Cl)cc2)C1 ZINC000038860467 369147411 /nfs/dbraw/zinc/14/74/11/369147411.db2.gz NJLPFISAWFGTMU-FZMZJTMJSA-N 2 0 252.789 3.072 40 0 CGABRP c1ccc2c(c1)/C=[NH+]\CC/[NH+]=C\c1ccccc1NCCN2 ZINC000104094392 275069209 /nfs/dbraw/zinc/06/92/09/275069209.db2.gz VEWUWPWFOFCRJF-AXPXABNXSA-N 2 0 292.386 3.062 40 0 CGABRP CC(C)[NH2+][C@H]1CCC2(CC[NH2+]CC2)c2ccccc21 ZINC000096088802 279627406 /nfs/dbraw/zinc/62/74/06/279627406.db2.gz GOPHZZJUBYFXFS-INIZCTEOSA-N 2 0 258.409 3.141 40 0 CGABRP