smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[C@@H]1C[NH+](C[C@@H](O)C[NH2+]CCn2cccn2)C[C@@H](C)O1 ZINC000106908546 186149538 /nfs/dbraw/zinc/14/95/38/186149538.db2.gz LWTSVNIDTUGSTA-MCIONIFRSA-N 2 2 282.388 -0.057 50 0 CBAALP [NH3+]CCS(=O)(=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000011755727 351330878 /nfs/dbraw/zinc/33/08/78/351330878.db2.gz AAUBSEMQAYBKRR-UHFFFAOYSA-N 2 2 270.358 -0.508 50 0 CBAALP CN(C)c1cc(N2CC[NH+](CCC(N)=O)CC2)nc[nH+]1 ZINC000032592990 351379533 /nfs/dbraw/zinc/37/95/33/351379533.db2.gz BFDJTWPFVSCKRU-UHFFFAOYSA-N 2 2 278.360 -0.460 50 0 CBAALP [NH3+][C@H]1CCC[C@H](C(=O)N2CC[NH+](CCO)CC2)C1 ZINC000055087250 351541049 /nfs/dbraw/zinc/54/10/49/351541049.db2.gz IKOWSJBWBJNDMG-RYUDHWBXSA-N 2 2 255.362 -0.360 50 0 CBAALP Cc1nn2cc(CCNC(=O)[C@@H]3C[C@@H]([NH3+])C[NH2+]3)nc2s1 ZINC000067856007 351612051 /nfs/dbraw/zinc/61/20/51/351612051.db2.gz OOZYMJAIXLGJKA-SCZZXKLOSA-N 2 2 294.384 -0.553 50 0 CBAALP COCCCC[NH+]1CCN(C(=O)[C@@H]2C[C@@H]([NH3+])C[NH2+]2)CC1 ZINC000067983293 351613271 /nfs/dbraw/zinc/61/32/71/351613271.db2.gz DKFYVOSALWNWKH-OLZOCXBDSA-N 3 2 284.404 -0.754 50 0 CBAALP COCCCC[NH+]1CCN(C(=O)[C@@H]2C[C@@H]([NH3+])CN2)CC1 ZINC000067983293 351613278 /nfs/dbraw/zinc/61/32/78/351613278.db2.gz DKFYVOSALWNWKH-OLZOCXBDSA-N 2 2 284.404 -0.754 50 0 CBAALP CCCn1cc[nH+]c1CN1C[C@@H]([NH3+])C[C@H]1C(=O)NC ZINC000067642922 351609567 /nfs/dbraw/zinc/60/95/67/351609567.db2.gz RRSQGVABKAKLIY-QWRGUYRKSA-N 2 2 265.361 -0.059 50 0 CBAALP C[C@@H]1CCC[N@@H+]1CC(=O)NCC[NH+]1CCOCC1 ZINC000072293088 351645829 /nfs/dbraw/zinc/64/58/29/351645829.db2.gz DYENBLISUFFMGD-GFCCVEGCSA-N 2 2 255.362 -0.081 50 0 CBAALP C[C@@H]1CCC[N@H+]1CC(=O)NCC[NH+]1CCOCC1 ZINC000072293088 351645833 /nfs/dbraw/zinc/64/58/33/351645833.db2.gz DYENBLISUFFMGD-GFCCVEGCSA-N 2 2 255.362 -0.081 50 0 CBAALP COc1c(C[NH2+]CC(=O)N2CC[NH+](C)CC2)c(C)nn1C ZINC000069442881 351627841 /nfs/dbraw/zinc/62/78/41/351627841.db2.gz KZTDXOFORWMNRC-UHFFFAOYSA-N 2 2 295.387 -0.399 50 0 CBAALP Cn1c[nH+]cc1CN1C(=O)NC2(CC[NH2+]CC2)C1=O ZINC000077437489 351681811 /nfs/dbraw/zinc/68/18/11/351681811.db2.gz AOWUWXYXOMJIIQ-UHFFFAOYSA-N 2 2 263.301 -0.406 50 0 CBAALP O=C1C[C@H]([NH2+]Cc2ncc[nH]2)CN1CC[NH+]1CCOCC1 ZINC000172697744 352029787 /nfs/dbraw/zinc/02/97/87/352029787.db2.gz VXTQRHGCFTYFLH-LBPRGKRZSA-N 2 2 293.371 -0.568 50 0 CBAALP CC(C)OCC[NH+]1CCN(C(=O)[C@@H]2C[C@@H](O)C[NH2+]2)CC1 ZINC000236806303 352293999 /nfs/dbraw/zinc/29/39/99/352293999.db2.gz NMCIZUQYCLEQLK-OLZOCXBDSA-N 2 2 285.388 -0.722 50 0 CBAALP O=C([C@H]1COCC[NH2+]1)N1CCC[C@H](C[NH+]2CCOCC2)C1 ZINC000238010582 352312943 /nfs/dbraw/zinc/31/29/43/352312943.db2.gz AVISHEMOTVFOGV-ZIAGYGMSSA-N 2 2 297.399 -0.454 50 0 CBAALP Cc1[nH+]c[nH]c1CN1CC[NH2+][C@@H]2CS(=O)(=O)C[C@@H]21 ZINC000248012468 352350427 /nfs/dbraw/zinc/35/04/27/352350427.db2.gz GKJKIBYCWYDALC-MNOVXSKESA-N 2 2 270.358 -0.711 50 0 CBAALP Cc1[nH+]c[nH]c1CN1CC[NH2+][C@H]2CS(=O)(=O)C[C@@H]21 ZINC000248012471 352350706 /nfs/dbraw/zinc/35/07/06/352350706.db2.gz GKJKIBYCWYDALC-QWRGUYRKSA-N 2 2 270.358 -0.711 50 0 CBAALP C[NH+]1CCN(C(=O)CC[N@@H+]2C[C@H](F)C[C@H]2C(N)=O)CC1 ZINC000299744404 352729079 /nfs/dbraw/zinc/72/90/79/352729079.db2.gz OOCDQENHMWSKGM-MNOVXSKESA-N 2 2 286.351 -0.952 50 0 CBAALP C[NH+]1CCN(C(=O)CC[N@H+]2C[C@H](F)C[C@H]2C(N)=O)CC1 ZINC000299744404 352729081 /nfs/dbraw/zinc/72/90/81/352729081.db2.gz OOCDQENHMWSKGM-MNOVXSKESA-N 2 2 286.351 -0.952 50 0 CBAALP CN(C)c1cc(NC2CC[NH+](CC(N)=O)CC2)[nH+]cn1 ZINC000584887476 355041862 /nfs/dbraw/zinc/04/18/62/355041862.db2.gz BKULNPNPHTYUNP-UHFFFAOYSA-N 2 2 278.360 -0.096 50 0 CBAALP CN(C)c1cc(NC2CC[NH+](CC(N)=O)CC2)nc[nH+]1 ZINC000584887476 355041864 /nfs/dbraw/zinc/04/18/64/355041864.db2.gz BKULNPNPHTYUNP-UHFFFAOYSA-N 2 2 278.360 -0.096 50 0 CBAALP CN(C)C(=O)NCC(=O)NCC1([NH+](C)C)CC[NH+](C)CC1 ZINC000584890660 355042981 /nfs/dbraw/zinc/04/29/81/355042981.db2.gz AYDZBTPMBYNUEF-UHFFFAOYSA-N 2 2 299.419 -0.600 50 0 CBAALP Nc1[nH+]cccc1CNC(=O)C[N@@H+]1CCC[C@@H](O)C1 ZINC000220060434 372870297 /nfs/dbraw/zinc/87/02/97/372870297.db2.gz VQUTYZKNMOZGND-LLVKDONJSA-N 2 2 264.329 -0.263 50 0 CBAALP Nc1[nH+]cccc1CNC(=O)C[N@H+]1CCC[C@@H](O)C1 ZINC000220060434 372870303 /nfs/dbraw/zinc/87/03/03/372870303.db2.gz VQUTYZKNMOZGND-LLVKDONJSA-N 2 2 264.329 -0.263 50 0 CBAALP CC(C)(O)C[N@@H+]1CCC[C@@H](N2CC[NH2+]CC2=O)C1 ZINC000362825260 373453755 /nfs/dbraw/zinc/45/37/55/373453755.db2.gz GJOKCYIRCSHLDE-LLVKDONJSA-N 2 2 255.362 -0.347 50 0 CBAALP CC(C)(O)C[N@H+]1CCC[C@@H](N2CC[NH2+]CC2=O)C1 ZINC000362825260 373453763 /nfs/dbraw/zinc/45/37/63/373453763.db2.gz GJOKCYIRCSHLDE-LLVKDONJSA-N 2 2 255.362 -0.347 50 0 CBAALP [NH3+][C@@H](Cc1ccccc1)C(=O)N1CC[NH+](CCO)CC1 ZINC000035609643 172295237 /nfs/dbraw/zinc/29/52/37/172295237.db2.gz KLPQYVVLHNUHPX-AWEZNQCLSA-N 2 2 277.368 -0.307 50 0 CBAALP CC(C)[N@@H+]1CCNC(=O)[C@@H]1CC(=O)NCCn1cc[nH+]c1 ZINC000072145079 176325120 /nfs/dbraw/zinc/32/51/20/176325120.db2.gz LZCIMQWWZVJACZ-LBPRGKRZSA-N 2 2 293.371 -0.402 50 0 CBAALP CC(C)[N@H+]1CCNC(=O)[C@@H]1CC(=O)NCCn1cc[nH+]c1 ZINC000072145079 176325121 /nfs/dbraw/zinc/32/51/21/176325121.db2.gz LZCIMQWWZVJACZ-LBPRGKRZSA-N 2 2 293.371 -0.402 50 0 CBAALP C[NH+](C)Cc1nc(C(=O)NC[C@]2(O)CC[NH2+]C2)cs1 ZINC000072149015 176326821 /nfs/dbraw/zinc/32/68/21/176326821.db2.gz QJGOLOLSDCNHRO-LBPRGKRZSA-N 2 2 284.385 -0.341 50 0 CBAALP Cc1cc2n(n1)CCC[N@H+](C[C@@]1(O)C[NH2+]CCOC1)C2 ZINC000077487740 419468463 /nfs/dbraw/zinc/46/84/63/419468463.db2.gz CIYAZKIUNBLTAW-AWEZNQCLSA-N 2 2 280.372 -0.252 50 0 CBAALP Cc1cc2n(n1)CCC[N@@H+](C[C@@]1(O)C[NH2+]CCOC1)C2 ZINC000077487740 419468471 /nfs/dbraw/zinc/46/84/71/419468471.db2.gz CIYAZKIUNBLTAW-AWEZNQCLSA-N 2 2 280.372 -0.252 50 0 CBAALP C[C@@H]([NH3+])[C@@H]1CCCCN1C(=O)CN1CC[NH2+]CC1=O ZINC000237347996 419581957 /nfs/dbraw/zinc/58/19/57/419581957.db2.gz BUEBPSNFYDTDIZ-MNOVXSKESA-N 2 2 268.361 -0.854 50 0 CBAALP C[C@H]([NH3+])[C@@H]1CCCCN1C(=O)CN1CC[NH2+]CC1=O ZINC000237422852 419582078 /nfs/dbraw/zinc/58/20/78/419582078.db2.gz BUEBPSNFYDTDIZ-QWRGUYRKSA-N 2 2 268.361 -0.854 50 0 CBAALP COCC[C@@H]1C[N@H+](CC(=O)N2CC[NH2+]CC2)CCO1 ZINC000670451128 544792748 /nfs/dbraw/zinc/79/27/48/544792748.db2.gz ZCXJTWIYFOIDHU-GFCCVEGCSA-N 2 2 271.361 -0.845 50 0 CBAALP COCC[C@@H]1C[N@@H+](CC(=O)N2CC[NH2+]CC2)CCO1 ZINC000670451128 544792752 /nfs/dbraw/zinc/79/27/52/544792752.db2.gz ZCXJTWIYFOIDHU-GFCCVEGCSA-N 2 2 271.361 -0.845 50 0 CBAALP Nc1[nH+]c(N[C@H]2COC[C@@H]2[NH+]2CCCC2)cc2nncn21 ZINC000534590042 420410756 /nfs/dbraw/zinc/41/07/56/420410756.db2.gz IZQKJPHTWRZFRM-UWVGGRQHSA-N 2 2 289.343 -0.018 50 0 CBAALP Cn1cc[nH+]c1CN1CCN(C(=O)[C@H]2C=CC[NH2+]2)CC1 ZINC000534659619 328342330 /nfs/dbraw/zinc/34/23/30/328342330.db2.gz COZIJPBRLPIYAZ-GFCCVEGCSA-N 2 2 275.356 -0.408 50 0 CBAALP CN(C[C@H]1COCCO1)C(=O)C[N@H+](C)C1CC[NH2+]CC1 ZINC000534666269 328345247 /nfs/dbraw/zinc/34/52/47/328345247.db2.gz VEAJETNVXIMWSG-ZDUSSCGKSA-N 2 2 285.388 -0.456 50 0 CBAALP CN(C[C@H]1COCCO1)C(=O)C[N@@H+](C)C1CC[NH2+]CC1 ZINC000534666269 328345249 /nfs/dbraw/zinc/34/52/49/328345249.db2.gz VEAJETNVXIMWSG-ZDUSSCGKSA-N 2 2 285.388 -0.456 50 0 CBAALP CN(Cc1[nH]cc[nH+]1)C(=O)[C@H]1CC(=O)N(CC[NH+](C)C)C1 ZINC000095353499 521767243 /nfs/dbraw/zinc/76/72/43/521767243.db2.gz JIJNYSUYTMSMTK-NSHDSACASA-N 2 2 293.371 -0.222 50 0 CBAALP CN1CC[NH2+]C[C@H]1C(=O)NCC[N@@H+]1CCOC(C)(C)C1 ZINC000888096597 584483043 /nfs/dbraw/zinc/48/30/43/584483043.db2.gz LMFLMJQLQOSEFC-LBPRGKRZSA-N 2 2 284.404 -0.883 50 0 CBAALP CN1CC[NH2+]C[C@H]1C(=O)NCC[N@H+]1CCOC(C)(C)C1 ZINC000888096597 584483044 /nfs/dbraw/zinc/48/30/44/584483044.db2.gz LMFLMJQLQOSEFC-LBPRGKRZSA-N 2 2 284.404 -0.883 50 0 CBAALP CN1CC[NH2+]C[C@@H]1C(=O)NCC[N@@H+]1CCOC(C)(C)C1 ZINC000888096590 584483093 /nfs/dbraw/zinc/48/30/93/584483093.db2.gz LMFLMJQLQOSEFC-GFCCVEGCSA-N 2 2 284.404 -0.883 50 0 CBAALP CN1CC[NH2+]C[C@@H]1C(=O)NCC[N@H+]1CCOC(C)(C)C1 ZINC000888096590 584483095 /nfs/dbraw/zinc/48/30/95/584483095.db2.gz LMFLMJQLQOSEFC-GFCCVEGCSA-N 2 2 284.404 -0.883 50 0 CBAALP C[N@@H+]1CCN2CCN(C(=O)CCn3cc[nH+]c3)C[C@@H]2C1 ZINC000065502718 790345578 /nfs/dbraw/zinc/34/55/78/790345578.db2.gz LLIVHSSEIYUXKB-ZDUSSCGKSA-N 2 2 277.372 -0.269 50 0 CBAALP C[N@H+]1CCN2CCN(C(=O)CCn3cc[nH+]c3)C[C@@H]2C1 ZINC000065502718 790345594 /nfs/dbraw/zinc/34/55/94/790345594.db2.gz LLIVHSSEIYUXKB-ZDUSSCGKSA-N 2 2 277.372 -0.269 50 0 CBAALP CN(C)C1=NC2(CC[NH+](CCc3[nH]cc[nH+]3)CC2)C(=O)N1 ZINC000823652406 790848654 /nfs/dbraw/zinc/84/86/54/790848654.db2.gz VIYHLGHBOBPPRP-UHFFFAOYSA-N 2 2 290.371 -0.166 50 0 CBAALP Cc1[nH+]ccn1CC(=O)N1CC[N@@H+](C)[C@H](CCO)C1 ZINC000828747380 790891078 /nfs/dbraw/zinc/89/10/78/790891078.db2.gz XLVJZDLDVHBOAH-GFCCVEGCSA-N 2 2 266.345 -0.283 50 0 CBAALP Cc1[nH+]ccn1CC(=O)N1CC[N@H+](C)[C@H](CCO)C1 ZINC000828747380 790891093 /nfs/dbraw/zinc/89/10/93/790891093.db2.gz XLVJZDLDVHBOAH-GFCCVEGCSA-N 2 2 266.345 -0.283 50 0 CBAALP C(COCC[NH+]1CCOCC1)OCC[NH+]1CCOCC1 ZINC000019204794 351349384 /nfs/dbraw/zinc/34/93/84/351349384.db2.gz LHRCLUNIRKATPN-UHFFFAOYSA-N 2 2 288.388 -0.316 50 0 CBAALP CC(C)C[C@@H]([NH3+])C(=O)N1CC[NH+](CCn2cncn2)CC1 ZINC000071755496 351644088 /nfs/dbraw/zinc/64/40/88/351644088.db2.gz DVJNYKCLEPHFTF-CYBMUJFWSA-N 2 2 294.403 -0.204 50 0 CBAALP OC1CCN(c2cc(N3CC[NH2+]C[C@H](O)C3)nc[nH+]2)CC1 ZINC000097716952 351779555 /nfs/dbraw/zinc/77/95/55/351779555.db2.gz MIWPEFXTPWIBJA-LBPRGKRZSA-N 2 2 293.371 -0.792 50 0 CBAALP C[C@@H]1CCCN(C(=O)CN2CC[NH2+]CC2=O)[C@H]1C[NH3+] ZINC000156985908 351954715 /nfs/dbraw/zinc/95/47/15/351954715.db2.gz JHGNQRVGXWCUGF-MNOVXSKESA-N 2 2 268.361 -0.996 50 0 CBAALP O=C(C[N@H+]1CCC[C@H](O)C1)NCCCc1[nH]cc[nH+]1 ZINC000220315992 352238888 /nfs/dbraw/zinc/23/88/88/352238888.db2.gz AURZBRSAYHMNHX-NSHDSACASA-N 2 2 266.345 -0.085 50 0 CBAALP O=C(C[N@@H+]1CCC[C@H](O)C1)NCCCc1[nH]cc[nH+]1 ZINC000220315992 352238890 /nfs/dbraw/zinc/23/88/90/352238890.db2.gz AURZBRSAYHMNHX-NSHDSACASA-N 2 2 266.345 -0.085 50 0 CBAALP CN(C[C@@H]1CCC[N@H+](C)C1)C(=O)CN1CC[NH2+]CC1=O ZINC000237113478 352299304 /nfs/dbraw/zinc/29/93/04/352299304.db2.gz JFZSQXCTMIPJLA-GFCCVEGCSA-N 2 2 282.388 -0.782 50 0 CBAALP CN(C[C@@H]1CCC[N@@H+](C)C1)C(=O)CN1CC[NH2+]CC1=O ZINC000237113478 352299309 /nfs/dbraw/zinc/29/93/09/352299309.db2.gz JFZSQXCTMIPJLA-GFCCVEGCSA-N 2 2 282.388 -0.782 50 0 CBAALP C[NH+](C)C1(CNC(=O)C2(CO)CC2)CC[NH+](C)CC1 ZINC000584890811 355042510 /nfs/dbraw/zinc/04/25/10/355042510.db2.gz XNKWZFSLDMTFQI-UHFFFAOYSA-N 2 2 269.389 -0.099 50 0 CBAALP CO[C@@H]1CCN(C(=O)C[N@H+](C)C2CC[NH2+]CC2)C1 ZINC000584895408 355044145 /nfs/dbraw/zinc/04/41/45/355044145.db2.gz YOEPEMUVSGKQQJ-GFCCVEGCSA-N 2 2 255.362 -0.083 50 0 CBAALP CO[C@@H]1CCN(C(=O)C[N@@H+](C)C2CC[NH2+]CC2)C1 ZINC000584895408 355044146 /nfs/dbraw/zinc/04/41/46/355044146.db2.gz YOEPEMUVSGKQQJ-GFCCVEGCSA-N 2 2 255.362 -0.083 50 0 CBAALP CC[C@]1(O)CCC[N@H+](CC(=O)N2CC[NH+](C)CC2)C1 ZINC000640031109 357630138 /nfs/dbraw/zinc/63/01/38/357630138.db2.gz OESPXKCBNKFQLB-AWEZNQCLSA-N 2 2 269.389 -0.003 50 0 CBAALP CC[C@]1(O)CCC[N@@H+](CC(=O)N2CC[NH+](C)CC2)C1 ZINC000640031109 357630143 /nfs/dbraw/zinc/63/01/43/357630143.db2.gz OESPXKCBNKFQLB-AWEZNQCLSA-N 2 2 269.389 -0.003 50 0 CBAALP Nc1[nH+]cccc1CNC(=O)C[N@@H+]1CCC[C@H](O)C1 ZINC000220060494 372870509 /nfs/dbraw/zinc/87/05/09/372870509.db2.gz VQUTYZKNMOZGND-NSHDSACASA-N 2 2 264.329 -0.263 50 0 CBAALP Nc1[nH+]cccc1CNC(=O)C[N@H+]1CCC[C@H](O)C1 ZINC000220060494 372870518 /nfs/dbraw/zinc/87/05/18/372870518.db2.gz VQUTYZKNMOZGND-NSHDSACASA-N 2 2 264.329 -0.263 50 0 CBAALP Cc1[nH+]c[nH]c1CNC(=O)C[N@@H+]1CCC[C@H](O)C1 ZINC000219942479 372871127 /nfs/dbraw/zinc/87/11/27/372871127.db2.gz YNHRTVUSFKKDSX-JTQLQIEISA-N 2 2 252.318 -0.209 50 0 CBAALP Cc1[nH+]c[nH]c1CNC(=O)C[N@H+]1CCC[C@H](O)C1 ZINC000219942479 372871137 /nfs/dbraw/zinc/87/11/37/372871137.db2.gz YNHRTVUSFKKDSX-JTQLQIEISA-N 2 2 252.318 -0.209 50 0 CBAALP C[C@@H]1C[C@H](NC(=O)[C@H]2COCC[NH2+]2)C[N@@H+]1C1CC1 ZINC000262633365 220252775 /nfs/dbraw/zinc/25/27/75/220252775.db2.gz GLISCHBCDYPJBA-JFGNBEQYSA-N 2 2 253.346 -0.284 50 0 CBAALP C[C@@H]1C[C@H](NC(=O)[C@H]2COCC[NH2+]2)C[N@H+]1C1CC1 ZINC000262633365 220252781 /nfs/dbraw/zinc/25/27/81/220252781.db2.gz GLISCHBCDYPJBA-JFGNBEQYSA-N 2 2 253.346 -0.284 50 0 CBAALP O=C(C[C@H]1COCC[NH2+]1)NCCCn1cc[nH+]c1 ZINC000072154861 176328615 /nfs/dbraw/zinc/32/86/15/176328615.db2.gz YSHXLDOYZMGRSP-NSHDSACASA-N 2 2 252.318 -0.232 50 0 CBAALP O[C@]1(C[NH2+]Cc2nnc3ccccn32)CCC[NH2+]C1 ZINC000072424575 176401517 /nfs/dbraw/zinc/40/15/17/176401517.db2.gz MNRSAYARCYCVOT-CYBMUJFWSA-N 2 2 261.329 -0.067 50 0 CBAALP O[C@]1(C[NH2+]CCc2nnc(-c3cccnc3)[nH]2)CC[NH2+]C1 ZINC000077407965 177264133 /nfs/dbraw/zinc/26/41/33/177264133.db2.gz WCZJPMADNUIFPX-AWEZNQCLSA-N 2 2 288.355 -0.277 50 0 CBAALP O[C@@]1(C[NH2+]Cc2cn3c(n2)SCC3)C[NH2+]CCOC1 ZINC000077535417 177278876 /nfs/dbraw/zinc/27/88/76/177278876.db2.gz 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C[NH+]1CCN([C@H]2COC[C@@H]2NC(=O)C[NH+]2CCCC2)CC1 ZINC000534576159 328309761 /nfs/dbraw/zinc/30/97/61/328309761.db2.gz DPOUUVHEUUWIHQ-KBPBESRZSA-N 2 2 296.415 -0.787 50 0 CBAALP CC[C@H](O)C[NH+]1CCN(C(=O)[C@H]2CSC[NH2+]2)CC1 ZINC000888095934 584483154 /nfs/dbraw/zinc/48/31/54/584483154.db2.gz FMEMQKVCMXKMHY-WDEREUQCSA-N 2 2 273.402 -0.436 50 0 CBAALP CC[C@@H](C(=O)N1CC[NH+](CCO)CC1)[N@H+](C)CC ZINC000828760492 790896583 /nfs/dbraw/zinc/89/65/83/790896583.db2.gz UVKPBTAPEQDBGJ-LBPRGKRZSA-N 2 2 257.378 -0.147 50 0 CBAALP CC[C@@H](C(=O)N1CC[NH+](CCO)CC1)[N@@H+](C)CC ZINC000828760492 790896595 /nfs/dbraw/zinc/89/65/95/790896595.db2.gz UVKPBTAPEQDBGJ-LBPRGKRZSA-N 2 2 257.378 -0.147 50 0 CBAALP Cc1n[nH]c(C)c1[C@H]([NH3+])C(=O)NCCC[NH+]1CCOCC1 ZINC000091624550 180209276 /nfs/dbraw/zinc/20/92/76/180209276.db2.gz UDNFBIXZVSCHTK-ZDUSSCGKSA-N 2 2 295.387 -0.135 50 0 CBAALP C[C@@H]1C[N@@H+](C[C@@H](O)C[NH2+]CCn2cccn2)C[C@H](C)O1 ZINC000106908548 186150021 /nfs/dbraw/zinc/15/00/21/186150021.db2.gz LWTSVNIDTUGSTA-MJBXVCDLSA-N 2 2 282.388 -0.057 50 0 CBAALP C[C@@H]1C[N@H+](C[C@@H](O)C[NH2+]CCn2cccn2)C[C@H](C)O1 ZINC000106908548 186150022 /nfs/dbraw/zinc/15/00/22/186150022.db2.gz LWTSVNIDTUGSTA-MJBXVCDLSA-N 2 2 282.388 -0.057 50 0 CBAALP O=S1(=O)C[C@H]([NH2+]CCCn2cc[nH+]c2)[C@H](O)C1 ZINC000011906219 351331401 /nfs/dbraw/zinc/33/14/01/351331401.db2.gz IBSIJXSBKYLPBD-VHSXEESVSA-N 2 2 259.331 -0.979 50 0 CBAALP C([C@H]1CO[C@@H](C[NH+]2CCOCC2)CO1)[NH+]1CCOCC1 ZINC000019799447 351352109 /nfs/dbraw/zinc/35/21/09/351352109.db2.gz WLCAKOIADARDFN-KBPBESRZSA-N 2 2 286.372 -0.565 50 0 CBAALP Cc1nc(CN(C)C(=O)[C@@H]([NH3+])Cc2c[nH+]c[nH]2)no1 ZINC000067975310 351613338 /nfs/dbraw/zinc/61/33/38/351613338.db2.gz UGKURZIBCQIFAF-VIFPVBQESA-N 2 2 264.289 -0.370 50 0 CBAALP C[C@@H]1C[N@@H+](C[C@H](O)C[NH2+]CCn2cccn2)C[C@H](C)O1 ZINC000072254028 351645696 /nfs/dbraw/zinc/64/56/96/351645696.db2.gz LWTSVNIDTUGSTA-HZSPNIEDSA-N 2 2 282.388 -0.057 50 0 CBAALP C[C@@H]1C[N@H+](C[C@H](O)C[NH2+]CCn2cccn2)C[C@H](C)O1 ZINC000072254028 351645698 /nfs/dbraw/zinc/64/56/98/351645698.db2.gz LWTSVNIDTUGSTA-HZSPNIEDSA-N 2 2 282.388 -0.057 50 0 CBAALP C[C@@H]1C[NH+]=C(C(C2=[NH+]C[C@H](C)N2)C2=[NH+]C[C@H](C)N2)N1 ZINC000068604450 351621286 /nfs/dbraw/zinc/62/12/86/351621286.db2.gz JZMBRHQYWRTVLL-XHNCKOQMSA-N 3 2 262.361 -0.227 50 0 CBAALP C[C@H]1CCCN(C(=O)CN2CC[NH2+]CC2=O)[C@@H]1C[NH3+] ZINC000156985754 351954858 /nfs/dbraw/zinc/95/48/58/351954858.db2.gz JHGNQRVGXWCUGF-WDEREUQCSA-N 2 2 268.361 -0.996 50 0 CBAALP O=C(NCCc1[nH]cc[nH+]1)[C@@H]1CCC[N@@H+](CCO)C1 ZINC000299782334 352729653 /nfs/dbraw/zinc/72/96/53/352729653.db2.gz FWEMSDYEOLYHRI-LLVKDONJSA-N 2 2 266.345 -0.227 50 0 CBAALP O=C(NCCc1[nH]cc[nH+]1)[C@@H]1CCC[N@H+](CCO)C1 ZINC000299782334 352729657 /nfs/dbraw/zinc/72/96/57/352729657.db2.gz FWEMSDYEOLYHRI-LLVKDONJSA-N 2 2 266.345 -0.227 50 0 CBAALP O=C(C1CCC1)N1CCC([NH2+][C@@H]2C[NH2+]C[C@H]2O)CC1 ZINC000426420460 354242052 /nfs/dbraw/zinc/24/20/52/354242052.db2.gz DENABHCBUMHRGE-CHWSQXEVSA-N 2 2 267.373 -0.300 50 0 CBAALP O=C(NCC[NH+]1CCCC1)[C@@H]1[NH2+]CCc2nc[nH]c21 ZINC000072447476 372769652 /nfs/dbraw/zinc/76/96/52/372769652.db2.gz UKGOCTMJEKEZTG-GFCCVEGCSA-N 2 2 263.345 -0.192 50 0 CBAALP Cc1[nH+]c[nH]c1CNC(=O)C[N@@H+]1CCC[C@@H](O)C1 ZINC000219942451 372871082 /nfs/dbraw/zinc/87/10/82/372871082.db2.gz YNHRTVUSFKKDSX-SNVBAGLBSA-N 2 2 252.318 -0.209 50 0 CBAALP Cc1[nH+]c[nH]c1CNC(=O)C[N@H+]1CCC[C@@H](O)C1 ZINC000219942451 372871089 /nfs/dbraw/zinc/87/10/89/372871089.db2.gz YNHRTVUSFKKDSX-SNVBAGLBSA-N 2 2 252.318 -0.209 50 0 CBAALP CNC(=O)CCN(C)c1cc([C@H]2C[C@H]([NH3+])C2)[nH+]c(N)n1 ZINC000252538433 189981266 /nfs/dbraw/zinc/98/12/66/189981266.db2.gz NAYKFQGFRQBGSL-KYZUINATSA-N 2 2 278.360 -0.164 50 0 CBAALP CC[NH+]1CCN(C2=[NH+]C[C@H](CC(=O)OC)C(=O)N2)CC1 ZINC000022126983 171354744 /nfs/dbraw/zinc/35/47/44/171354744.db2.gz SPOLJZXSKFCWOX-JTQLQIEISA-N 2 2 282.344 -0.711 50 0 CBAALP O[C@@]1(C[NH2+]Cc2nnc3ccccn32)CCC[NH2+]C1 ZINC000072424574 176401691 /nfs/dbraw/zinc/40/16/91/176401691.db2.gz MNRSAYARCYCVOT-ZDUSSCGKSA-N 2 2 261.329 -0.067 50 0 CBAALP CCN(CC[NH+]1CCOCC1)C(=O)c1cn(CC[NH3+])nn1 ZINC000077386896 177262310 /nfs/dbraw/zinc/26/23/10/177262310.db2.gz GIOIXBAFTKMSDP-UHFFFAOYSA-N 2 2 296.375 -0.969 50 0 CBAALP [NH3+]C1CC[NH+](CC(=O)N2CC[NH+](C3CC3)CC2)CC1 ZINC000092714262 544441380 /nfs/dbraw/zinc/44/13/80/544441380.db2.gz AAQALYFQBQOIGZ-UHFFFAOYSA-N 3 2 266.389 -0.284 50 0 CBAALP C[C@]1(O)CCOC[C@H]1[NH2+]CC[NH2+][C@H]1COCC[C@]1(C)O ZINC000248006283 280171283 /nfs/dbraw/zinc/17/12/83/280171283.db2.gz HGGBXLHXQOKCHV-CRWXNKLISA-N 2 2 288.388 -0.755 50 0 CBAALP CCS(=O)(=O)NC[C@@H](C)[NH2+]CCc1[nH]cc[nH+]1 ZINC000534646043 328332873 /nfs/dbraw/zinc/33/28/73/328332873.db2.gz HGZOOCSUEFUVKU-SECBINFHSA-N 2 2 260.363 -0.130 50 0 CBAALP CN(C[C@@H]1COCCO1)C(=O)C[N@H+](C)C1CC[NH2+]CC1 ZINC000534666268 328345317 /nfs/dbraw/zinc/34/53/17/328345317.db2.gz VEAJETNVXIMWSG-CYBMUJFWSA-N 2 2 285.388 -0.456 50 0 CBAALP CN(C[C@@H]1COCCO1)C(=O)C[N@@H+](C)C1CC[NH2+]CC1 ZINC000534666268 328345319 /nfs/dbraw/zinc/34/53/19/328345319.db2.gz VEAJETNVXIMWSG-CYBMUJFWSA-N 2 2 285.388 -0.456 50 0 CBAALP CC[N@@H+]1CC[C@H](NS(=O)(=O)N2CC[NH+](C)CC2)C1 ZINC000823104896 790840668 /nfs/dbraw/zinc/84/06/68/790840668.db2.gz IFRGAHTWHIIBFJ-NSHDSACASA-N 2 2 276.406 -0.838 50 0 CBAALP CC[N@H+]1CC[C@H](NS(=O)(=O)N2CC[NH+](C)CC2)C1 ZINC000823104896 790840681 /nfs/dbraw/zinc/84/06/81/790840681.db2.gz IFRGAHTWHIIBFJ-NSHDSACASA-N 2 2 276.406 -0.838 50 0 CBAALP C[N@@H+]1CCN(C(=O)CCC[NH+]2CCOCC2)C[C@H]1CCO ZINC000828747072 790891159 /nfs/dbraw/zinc/89/11/59/790891159.db2.gz BUFHVVJVCUZCBK-CQSZACIVSA-N 2 2 299.415 -0.376 50 0 CBAALP C[N@H+]1CCN(C(=O)CCC[NH+]2CCOCC2)C[C@H]1CCO ZINC000828747072 790891173 /nfs/dbraw/zinc/89/11/73/790891173.db2.gz BUFHVVJVCUZCBK-CQSZACIVSA-N 2 2 299.415 -0.376 50 0 CBAALP CC[C@H](C(=O)N1CC[NH+](CCO)CC1)[N@H+](C)CC ZINC000828760491 790896689 /nfs/dbraw/zinc/89/66/89/790896689.db2.gz UVKPBTAPEQDBGJ-GFCCVEGCSA-N 2 2 257.378 -0.147 50 0 CBAALP CC[C@H](C(=O)N1CC[NH+](CCO)CC1)[N@@H+](C)CC ZINC000828760491 790896705 /nfs/dbraw/zinc/89/67/05/790896705.db2.gz UVKPBTAPEQDBGJ-GFCCVEGCSA-N 2 2 257.378 -0.147 50 0 CBAALP CCNC(=O)[C@@H]1CC[N@H+](CC(=O)N2CC[NH+](C)CC2)C1 ZINC001506398321 921574311 /nfs/dbraw/zinc/57/43/11/921574311.db2.gz AONWRMUZBPFAHD-GFCCVEGCSA-N 2 2 282.388 -0.782 50 0 CBAALP CCNC(=O)[C@@H]1CC[N@@H+](CC(=O)N2CC[NH+](C)CC2)C1 ZINC001506398321 921574322 /nfs/dbraw/zinc/57/43/22/921574322.db2.gz AONWRMUZBPFAHD-GFCCVEGCSA-N 2 2 282.388 -0.782 50 0 CBAALP Cn1cc[nH+]c1CC[NH+]1CCC(NS(C)(=O)=O)CC1 ZINC001506418367 921577248 /nfs/dbraw/zinc/57/72/48/921577248.db2.gz QPMVSXXCJRGICI-UHFFFAOYSA-N 2 2 286.401 -0.024 50 0 CBAALP Cc1cccc(C[NH+]2CCN(C(=O)[C@H]([NH3+])CO)CC2)c1 ZINC000055404139 351543804 /nfs/dbraw/zinc/54/38/04/351543804.db2.gz ZGQKDSJDJUFUNG-CQSZACIVSA-N 2 2 277.368 -0.041 50 0 CBAALP CCOC(=O)N1CCC(NC(=O)[C@@H]2C[C@@H]([NH3+])C[NH2+]2)CC1 ZINC000065525824 351591890 /nfs/dbraw/zinc/59/18/90/351591890.db2.gz HFHQORGWMLSBDT-KOLCDFICSA-N 2 2 284.360 -0.587 50 0 CBAALP C[C@H]1CCC[N@@H+]1CC(=O)NCC[NH+]1CCOCC1 ZINC000072293089 351645371 /nfs/dbraw/zinc/64/53/71/351645371.db2.gz DYENBLISUFFMGD-LBPRGKRZSA-N 2 2 255.362 -0.081 50 0 CBAALP C[C@H]1CCC[N@H+]1CC(=O)NCC[NH+]1CCOCC1 ZINC000072293089 351645374 /nfs/dbraw/zinc/64/53/74/351645374.db2.gz DYENBLISUFFMGD-LBPRGKRZSA-N 2 2 255.362 -0.081 50 0 CBAALP C[C@@H]1C[NH+]=C(C(C2=[NH+]C[C@@H](C)N2)C2=[NH+]C[C@H](C)N2)N1 ZINC000068604456 351620926 /nfs/dbraw/zinc/62/09/26/351620926.db2.gz JZMBRHQYWRTVLL-HLTSFMKQSA-N 3 2 262.361 -0.227 50 0 CBAALP C[C@@H]1C[N@H+](C)CCN1C(=O)NCC[NH+]1CCOCC1 ZINC000089938147 351734736 /nfs/dbraw/zinc/73/47/36/351734736.db2.gz UXBJOGBTMAATSB-GFCCVEGCSA-N 2 2 270.377 -0.336 50 0 CBAALP C[C@@H]1C[N@@H+](C)CCN1C(=O)NCC[NH+]1CCOCC1 ZINC000089938147 351734741 /nfs/dbraw/zinc/73/47/41/351734741.db2.gz UXBJOGBTMAATSB-GFCCVEGCSA-N 2 2 270.377 -0.336 50 0 CBAALP O=C1C[C@H]([NH2+]C2CCOCC2)CN1CC[NH+]1CCOCC1 ZINC000178907183 352085804 /nfs/dbraw/zinc/08/58/04/352085804.db2.gz UXMNRHHCMURFGK-AWEZNQCLSA-N 2 2 297.399 -0.312 50 0 CBAALP CC(=O)N1CCN(c2cc(C3CC([NH3+])C3)[nH+]c(N)n2)CC1 ZINC000219283221 352237026 /nfs/dbraw/zinc/23/70/26/352237026.db2.gz RMOHTNALCYMDAU-UHFFFAOYSA-N 2 2 290.371 -0.068 50 0 CBAALP OCCN1CC[NH+](C2CCN(Cc3[nH]cc[nH+]3)CC2)CC1 ZINC000214970843 352230278 /nfs/dbraw/zinc/23/02/78/352230278.db2.gz SCUDCZVLWYYEKP-UHFFFAOYSA-N 2 2 293.415 -0.016 50 0 CBAALP C[NH+](C)CCO[C@H]1CCOC[C@H]1NC(=O)Cc1c[nH]c[nH+]1 ZINC000223237904 352242651 /nfs/dbraw/zinc/24/26/51/352242651.db2.gz RQILSYLFHPKLRF-OLZOCXBDSA-N 2 2 296.371 -0.196 50 0 CBAALP C[NH+](C)CCO[C@H]1CCOC[C@H]1NC(=O)Cc1c[nH+]c[nH]1 ZINC000223237904 352242654 /nfs/dbraw/zinc/24/26/54/352242654.db2.gz RQILSYLFHPKLRF-OLZOCXBDSA-N 2 2 296.371 -0.196 50 0 CBAALP CC(C)OCC[NH+]1CCN(C(=O)[C@H]2C[C@@H](O)C[NH2+]2)CC1 ZINC000236806993 352293714 /nfs/dbraw/zinc/29/37/14/352293714.db2.gz NMCIZUQYCLEQLK-CHWSQXEVSA-N 2 2 285.388 -0.722 50 0 CBAALP Cc1c[nH]c(CN(C)CC(=O)N2CC[NH+](C)CC2)[nH+]1 ZINC000299773554 352729952 /nfs/dbraw/zinc/72/99/52/352729952.db2.gz FRTZYJOVYRRPTH-UHFFFAOYSA-N 2 2 265.361 -0.076 50 0 CBAALP C[C@@H](O)C[NH+]1CCN(C(=O)C[N@H+](C)C2CC2)CC1 ZINC000071875910 176285487 /nfs/dbraw/zinc/28/54/87/176285487.db2.gz KGYANPPHRONLMF-LLVKDONJSA-N 2 2 255.362 -0.394 50 0 CBAALP C[C@@H](O)C[NH+]1CCN(C(=O)C[N@@H+](C)C2CC2)CC1 ZINC000071875910 176285488 /nfs/dbraw/zinc/28/54/88/176285488.db2.gz KGYANPPHRONLMF-LLVKDONJSA-N 2 2 255.362 -0.394 50 0 CBAALP CNc1ncc(C[N@H+](C)C[C@@]2(O)CC[NH2+]C2)cn1 ZINC000077375495 177260526 /nfs/dbraw/zinc/26/05/26/177260526.db2.gz OLXHFQIGZAVUQL-GFCCVEGCSA-N 2 2 251.334 -0.326 50 0 CBAALP CNc1ncc(C[N@@H+](C)C[C@@]2(O)CC[NH2+]C2)cn1 ZINC000077375495 177260528 /nfs/dbraw/zinc/26/05/28/177260528.db2.gz OLXHFQIGZAVUQL-GFCCVEGCSA-N 2 2 251.334 -0.326 50 0 CBAALP C[N@@H+]1CCN2CCN(C(=O)CCn3cc[nH+]c3)C[C@H]2C1 ZINC000244716235 656118257 /nfs/dbraw/zinc/11/82/57/656118257.db2.gz LLIVHSSEIYUXKB-CYBMUJFWSA-N 2 2 277.372 -0.269 50 0 CBAALP C[N@H+]1CCN2CCN(C(=O)CCn3cc[nH+]c3)C[C@H]2C1 ZINC000244716235 656118259 /nfs/dbraw/zinc/11/82/59/656118259.db2.gz LLIVHSSEIYUXKB-CYBMUJFWSA-N 2 2 277.372 -0.269 50 0 CBAALP CCOC(=O)N1CCC([NH2+][C@H]2C[NH2+]CC[C@H]2O)CC1 ZINC000426604258 656169136 /nfs/dbraw/zinc/16/91/36/656169136.db2.gz HVJVHTRVJKFSDA-NWDGAFQWSA-N 2 2 271.361 -0.080 50 0 CBAALP CCNC(=O)[C@@H]1CCN(C(=O)C[N@H+](C)C2CC[NH2+]CC2)C1 ZINC000823123364 790840314 /nfs/dbraw/zinc/84/03/14/790840314.db2.gz MYTYQMVTVKBATJ-GFCCVEGCSA-N 2 2 296.415 -0.345 50 0 CBAALP CCNC(=O)[C@@H]1CCN(C(=O)C[N@@H+](C)C2CC[NH2+]CC2)C1 ZINC000823123364 790840327 /nfs/dbraw/zinc/84/03/27/790840327.db2.gz MYTYQMVTVKBATJ-GFCCVEGCSA-N 2 2 296.415 -0.345 50 0 CBAALP Cc1cc(N2C[C@H](CO)[C@H](C[N@H+](C)CCO)C2)nc[nH+]1 ZINC000091747098 180245325 /nfs/dbraw/zinc/24/53/25/180245325.db2.gz XSPLPEBATAPKAA-CHWSQXEVSA-N 2 2 280.372 -0.246 50 0 CBAALP Cc1cc(N2C[C@H](CO)[C@H](C[N@@H+](C)CCO)C2)nc[nH+]1 ZINC000091747098 180245326 /nfs/dbraw/zinc/24/53/26/180245326.db2.gz XSPLPEBATAPKAA-CHWSQXEVSA-N 2 2 280.372 -0.246 50 0 CBAALP C[NH+]1CCN(C(=O)CCC(=O)N2CC[NH+](C)CC2)CC1 ZINC000019855656 351351484 /nfs/dbraw/zinc/35/14/84/351351484.db2.gz YEYLIZMCHTYGAA-UHFFFAOYSA-N 2 2 282.388 -0.685 50 0 CBAALP Nc1nc(N2C[C@H]3CC[C@@H](C2)[NH2+]3)cc(NCCO)[nH+]1 ZINC000065405961 351590281 /nfs/dbraw/zinc/59/02/81/351590281.db2.gz WBVMLFOWJIRTCQ-DTORHVGOSA-N 2 2 264.333 -0.596 50 0 CBAALP C[N@H+](Cc1cccc(F)c1)[C@H]1[C@@H](C[NH3+])O[C@@H](CO)[C@H]1O ZINC000070633519 351641088 /nfs/dbraw/zinc/64/10/88/351641088.db2.gz ZQXURGDNPNMDIC-ZOBORPQBSA-N 2 2 284.331 -0.295 50 0 biogenic,in-vitro CBAALP C[N@@H+](Cc1cccc(F)c1)[C@H]1[C@@H](C[NH3+])O[C@@H](CO)[C@H]1O ZINC000070633519 351641090 /nfs/dbraw/zinc/64/10/90/351641090.db2.gz ZQXURGDNPNMDIC-ZOBORPQBSA-N 2 2 284.331 -0.295 50 0 biogenic,in-vitro CBAALP Nc1nc(N2CC[C@@H]([NH+]3CCOCC3)[C@H](O)C2)cc[nH+]1 ZINC000071755256 351644752 /nfs/dbraw/zinc/64/47/52/351644752.db2.gz YLQRTZUTHSTJEC-GHMZBOCLSA-N 2 2 279.344 -0.669 50 0 CBAALP O[C@@]1(C[NH2+]Cc2nc(-c3cnccn3)n[nH]2)CCC[NH2+]C1 ZINC000072447162 351647289 /nfs/dbraw/zinc/64/72/89/351647289.db2.gz BFHXZENPQSPELM-ZDUSSCGKSA-N 2 2 289.343 -0.534 50 0 CBAALP C[NH+](C)CCNc1c(=O)c(=O)c1N1CC[NH+](C)CC1 ZINC000101677319 351783047 /nfs/dbraw/zinc/78/30/47/351783047.db2.gz WCCMHVFAVRTUIJ-UHFFFAOYSA-N 2 2 266.345 -0.992 50 0 CBAALP C[NH+](C)CC(=O)NC[C@@]1([NH+]2CCOCC2)CCSC1 ZINC000171392551 352011785 /nfs/dbraw/zinc/01/17/85/352011785.db2.gz TWXRMROUCSUSQQ-ZDUSSCGKSA-N 2 2 287.429 -0.128 50 0 CBAALP O=C([C@@H]1COCC[NH2+]1)N1CCC[C@@H](C[NH+]2CCOCC2)C1 ZINC000237958906 352312419 /nfs/dbraw/zinc/31/24/19/352312419.db2.gz AVISHEMOTVFOGV-KBPBESRZSA-N 2 2 297.399 -0.454 50 0 CBAALP C[C@@H](O)C[NH+]1CCN(C(=O)NCc2[nH+]ccn2C)CC1 ZINC000287309983 352654618 /nfs/dbraw/zinc/65/46/18/352654618.db2.gz GRKFQJHDQXDKGW-LLVKDONJSA-N 2 2 281.360 -0.372 50 0 CBAALP Cn1c(C[N@@H+]2CC[C@@]3(CC[NH+](C)C3)C2)cc(=O)n(C)c1=O ZINC000292251508 198218978 /nfs/dbraw/zinc/21/89/78/198218978.db2.gz XUJSUKPQGZARTD-OAHLLOKOSA-N 2 2 292.383 -0.388 50 0 CBAALP Cn1c(C[N@H+]2CC[C@@]3(CC[NH+](C)C3)C2)cc(=O)n(C)c1=O ZINC000292251508 198218980 /nfs/dbraw/zinc/21/89/80/198218980.db2.gz XUJSUKPQGZARTD-OAHLLOKOSA-N 2 2 292.383 -0.388 50 0 CBAALP Cn1c(C[NH+]2CC[C@@]3(CC[N@H+](C)C3)C2)cc(=O)n(C)c1=O ZINC000292251508 198218982 /nfs/dbraw/zinc/21/89/82/198218982.db2.gz XUJSUKPQGZARTD-OAHLLOKOSA-N 2 2 292.383 -0.388 50 0 CBAALP Cn1c(C[NH+]2CC[C@@]3(CC[N@@H+](C)C3)C2)cc(=O)n(C)c1=O ZINC000292251508 198218983 /nfs/dbraw/zinc/21/89/83/198218983.db2.gz XUJSUKPQGZARTD-OAHLLOKOSA-N 2 2 292.383 -0.388 50 0 CBAALP CCCOCC[NH+]1CCN(C(=O)[C@H]2C[NH2+]CCO2)CC1 ZINC000584898776 355044721 /nfs/dbraw/zinc/04/47/21/355044721.db2.gz ROJPLGNKLFOSAI-CYBMUJFWSA-N 2 2 285.388 -0.454 50 0 CBAALP Nc1nc(N2CC[C@@H]([NH3+])[C@H](O)C2)cc(N2CCCC2)[nH+]1 ZINC000082106853 135004837 /nfs/dbraw/zinc/00/48/37/135004837.db2.gz PZCRXPXAJIHMLC-NXEZZACHSA-N 2 2 278.360 -0.443 50 0 CBAALP Nc1nc(N2CCCC2)cc(N2CC[C@@H]([NH3+])[C@H](O)C2)[nH+]1 ZINC000082106853 135004839 /nfs/dbraw/zinc/00/48/39/135004839.db2.gz PZCRXPXAJIHMLC-NXEZZACHSA-N 2 2 278.360 -0.443 50 0 CBAALP CC(C)[N@@H+]1CCNC(=O)[C@H]1CC(=O)NCCn1cc[nH+]c1 ZINC000072145080 176324989 /nfs/dbraw/zinc/32/49/89/176324989.db2.gz LZCIMQWWZVJACZ-GFCCVEGCSA-N 2 2 293.371 -0.402 50 0 CBAALP CC(C)[N@H+]1CCNC(=O)[C@H]1CC(=O)NCCn1cc[nH+]c1 ZINC000072145080 176324990 /nfs/dbraw/zinc/32/49/90/176324990.db2.gz LZCIMQWWZVJACZ-GFCCVEGCSA-N 2 2 293.371 -0.402 50 0 CBAALP O[C@@]1(C[NH2+]Cc2cn3c(n2)SCC3)CC[NH2+]C1 ZINC000077392763 177262603 /nfs/dbraw/zinc/26/26/03/177262603.db2.gz OUDVSQISGINIMB-NSHDSACASA-N 2 2 254.359 -0.197 50 0 CBAALP O[C@]1(C[NH2+]CCCn2cc[nH+]c2)C[NH2+]CCOC1 ZINC000077517829 177277578 /nfs/dbraw/zinc/27/75/78/177277578.db2.gz UFBMTEREPMYPJQ-GFCCVEGCSA-N 3 2 254.334 -0.786 50 0 CBAALP CC[C@H](C(N)=O)[N@@H+]1CC[C@@H](C[NH+]2CCOCC2)C1 ZINC000195530844 419562207 /nfs/dbraw/zinc/56/22/07/419562207.db2.gz CFHUIYVPIRJFMH-NWDGAFQWSA-N 2 2 255.362 -0.096 50 0 CBAALP CC[C@H](C(N)=O)[N@H+]1CC[C@@H](C[NH+]2CCOCC2)C1 ZINC000195530844 419562218 /nfs/dbraw/zinc/56/22/18/419562218.db2.gz CFHUIYVPIRJFMH-NWDGAFQWSA-N 2 2 255.362 -0.096 50 0 CBAALP CCOC[C@@H](O)C[NH+]1CCN(C(=O)[C@@H]2CCC[N@@H+]2C)CC1 ZINC000330662672 528900874 /nfs/dbraw/zinc/90/08/74/528900874.db2.gz UQKSMHDQOHOSRD-KBPBESRZSA-N 2 2 299.415 -0.378 50 0 CBAALP CCOC[C@@H](O)C[NH+]1CCN(C(=O)[C@@H]2CCC[N@H+]2C)CC1 ZINC000330662672 528900880 /nfs/dbraw/zinc/90/08/80/528900880.db2.gz UQKSMHDQOHOSRD-KBPBESRZSA-N 2 2 299.415 -0.378 50 0 CBAALP Cc1nc(N2CC[NH2+]CC2)cc(N2CC[NH+](C)CC2)[nH+]1 ZINC000206579558 567931815 /nfs/dbraw/zinc/93/18/15/567931815.db2.gz LKBAMNPJDVUORO-UHFFFAOYSA-N 3 2 276.388 -0.054 50 0 CBAALP CC1(C)C[N@H+](CCNC(=O)[C@]23C[NH2+]C[C@H]2CCO3)CCO1 ZINC000888097054 584483383 /nfs/dbraw/zinc/48/33/83/584483383.db2.gz ZPXRLEIDQFOLJJ-DOMZBBRYSA-N 2 2 297.399 -0.408 50 0 CBAALP CC1(C)C[N@@H+](CCNC(=O)[C@]23C[NH2+]C[C@H]2CCO3)CCO1 ZINC000888097054 584483385 /nfs/dbraw/zinc/48/33/85/584483385.db2.gz ZPXRLEIDQFOLJJ-DOMZBBRYSA-N 2 2 297.399 -0.408 50 0 CBAALP CCN(C(=O)C[N@H+](C)C1CC[NH2+]CC1)[C@H]1COC[C@@H]1O ZINC000823089373 790840056 /nfs/dbraw/zinc/84/00/56/790840056.db2.gz HMGWPOKWOYCSOT-STQMWFEESA-N 2 2 285.388 -0.722 50 0 CBAALP CCN(C(=O)C[N@@H+](C)C1CC[NH2+]CC1)[C@H]1COC[C@@H]1O ZINC000823089373 790840069 /nfs/dbraw/zinc/84/00/69/790840069.db2.gz HMGWPOKWOYCSOT-STQMWFEESA-N 2 2 285.388 -0.722 50 0 CBAALP CC[NH+](CC)CCC[NH2+][C@H]1CS(=O)(=O)C[C@H]1O ZINC000004129607 351316792 /nfs/dbraw/zinc/31/67/92/351316792.db2.gz JAEFETPFAVEXLA-WDEREUQCSA-N 2 2 264.391 -0.534 50 0 CBAALP Cn1c2c(c(=O)n(C)c1=O)C[N@H+](CCCC[NH3+])CN2 ZINC000004381352 351319571 /nfs/dbraw/zinc/31/95/71/351319571.db2.gz FBBRTOODQMWGDP-UHFFFAOYSA-N 2 2 267.333 -0.992 50 0 CBAALP Cn1c2c(c(=O)n(C)c1=O)C[N@@H+](CCCC[NH3+])CN2 ZINC000004381352 351319575 /nfs/dbraw/zinc/31/95/75/351319575.db2.gz FBBRTOODQMWGDP-UHFFFAOYSA-N 2 2 267.333 -0.992 50 0 CBAALP Cn1cc[nH+]c1N1CC[NH+](CC(=O)N2CCOCC2)CC1 ZINC000013694322 351338053 /nfs/dbraw/zinc/33/80/53/351338053.db2.gz RKVOXEJISXCNFZ-UHFFFAOYSA-N 2 2 293.371 -0.599 50 0 CBAALP C[N@@H+]1CCCN(CC(=O)NCC[NH+]2CCOCC2)CC1 ZINC000065398565 351589474 /nfs/dbraw/zinc/58/94/74/351589474.db2.gz FHSNJEZERCOUPQ-UHFFFAOYSA-N 2 2 284.404 -0.928 50 0 CBAALP C[N@H+]1CCCN(CC(=O)NCC[NH+]2CCOCC2)CC1 ZINC000065398565 351589480 /nfs/dbraw/zinc/58/94/80/351589480.db2.gz FHSNJEZERCOUPQ-UHFFFAOYSA-N 2 2 284.404 -0.928 50 0 CBAALP C[NH+]1CCC2(CC1)CN(C(=O)CNC(N)=O)CCC[N@@H+]2C ZINC000067489720 351607703 /nfs/dbraw/zinc/60/77/03/351607703.db2.gz DFFDMDKWVWCKOB-UHFFFAOYSA-N 2 2 297.403 -0.717 50 0 CBAALP C[NH+]1CCC2(CC1)CN(C(=O)CNC(N)=O)CCC[N@H+]2C ZINC000067489720 351607706 /nfs/dbraw/zinc/60/77/06/351607706.db2.gz DFFDMDKWVWCKOB-UHFFFAOYSA-N 2 2 297.403 -0.717 50 0 CBAALP Nc1nc2c(c(NCC[NH+]3CCOCC3)n1)CC[NH2+]C2 ZINC000067643182 351609259 /nfs/dbraw/zinc/60/92/59/351609259.db2.gz NINLEIPSMGEKKN-UHFFFAOYSA-N 2 2 278.360 -0.551 50 0 CBAALP CN1C[C@@H]([NH3+])C[C@H]1C(=O)NCCCn1cc[nH+]c1 ZINC000067790037 351610626 /nfs/dbraw/zinc/61/06/26/351610626.db2.gz MJDCPXAJVVXCCE-QWRGUYRKSA-N 2 2 251.334 -0.579 50 0 CBAALP CN1CC[NH+]([C@@H]2CCN(c3nc(N)cc[nH+]3)C[C@H]2O)CC1 ZINC000071753807 351643995 /nfs/dbraw/zinc/64/39/95/351643995.db2.gz ISWPLPLMGKKXJA-VXGBXAGGSA-N 2 2 292.387 -0.754 50 0 CBAALP C[NH+]1CCN([C@@H]2CCN(c3nc(N)cc[nH+]3)C[C@H]2O)CC1 ZINC000071753807 351643998 /nfs/dbraw/zinc/64/39/98/351643998.db2.gz ISWPLPLMGKKXJA-VXGBXAGGSA-N 2 2 292.387 -0.754 50 0 CBAALP C[C@@H](O)C[NH+]1CCN(C(=O)[C@@H](C)n2cc[nH+]c2)CC1 ZINC000075131242 351665048 /nfs/dbraw/zinc/66/50/48/351665048.db2.gz CRCQTRJVJQZDOB-VXGBXAGGSA-N 2 2 266.345 -0.031 50 0 CBAALP O=C1C[C@@H]([NH2+]Cc2ncc[nH]2)CN1CC[NH+]1CCOCC1 ZINC000172697740 352029895 /nfs/dbraw/zinc/02/98/95/352029895.db2.gz VXTQRHGCFTYFLH-GFCCVEGCSA-N 2 2 293.371 -0.568 50 0 CBAALP Cc1[nH]c2c([nH+]1)CC[C@@H](C(=O)N1CC[NH+](CCO)CC1)C2 ZINC000225516342 352248745 /nfs/dbraw/zinc/24/87/45/352248745.db2.gz BTFAHVILORRJCR-GFCCVEGCSA-N 2 2 292.383 -0.040 50 0 CBAALP Cc1[nH]c2c([nH+]1)C[C@H](C(=O)N1CC[NH+](CCO)CC1)CC2 ZINC000225516342 352248748 /nfs/dbraw/zinc/24/87/48/352248748.db2.gz BTFAHVILORRJCR-GFCCVEGCSA-N 2 2 292.383 -0.040 50 0 CBAALP CNC(=O)CC[N@H+](C)Cc1nnc([C@H]2C[C@H]([NH3+])C2)n1C ZINC000244828661 352318390 /nfs/dbraw/zinc/31/83/90/352318390.db2.gz UAHGORFWYQKNLH-MGCOHNPYSA-N 2 2 280.376 -0.412 50 0 CBAALP CNC(=O)CC[N@@H+](C)Cc1nnc([C@H]2C[C@H]([NH3+])C2)n1C ZINC000244828661 352318393 /nfs/dbraw/zinc/31/83/93/352318393.db2.gz UAHGORFWYQKNLH-MGCOHNPYSA-N 2 2 280.376 -0.412 50 0 CBAALP CC(C)OCC[NH+]1CCN(C(=O)[C@H]2C[C@H](O)C[NH2+]2)CC1 ZINC000236807026 352294375 /nfs/dbraw/zinc/29/43/75/352294375.db2.gz NMCIZUQYCLEQLK-QWHCGFSZSA-N 2 2 285.388 -0.722 50 0 CBAALP CN(C[C@H]1CCC[N@H+](C)C1)C(=O)CN1CC[NH2+]CC1=O ZINC000237122508 352299614 /nfs/dbraw/zinc/29/96/14/352299614.db2.gz JFZSQXCTMIPJLA-LBPRGKRZSA-N 2 2 282.388 -0.782 50 0 CBAALP CN(C[C@H]1CCC[N@@H+](C)C1)C(=O)CN1CC[NH2+]CC1=O ZINC000237122508 352299617 /nfs/dbraw/zinc/29/96/17/352299617.db2.gz JFZSQXCTMIPJLA-LBPRGKRZSA-N 2 2 282.388 -0.782 50 0 CBAALP O=C(CN1CC[NH2+]CC1=O)N1CC[C@@H](C[NH+]2CCCC2)C1 ZINC000238084636 352313838 /nfs/dbraw/zinc/31/38/38/352313838.db2.gz QQHVSCNXNXUHRI-ZDUSSCGKSA-N 2 2 294.399 -0.638 50 0 CBAALP Cc1[nH+]ccn1CCNC(=O)[C@H](C)N1CC[NH+](C)CC1 ZINC000330394326 352818401 /nfs/dbraw/zinc/81/84/01/352818401.db2.gz LMQDBZGNQQRGDV-LBPRGKRZSA-N 2 2 279.388 -0.056 50 0 CBAALP Cc1nn[nH]c1C(=O)NCC1([NH+](C)C)CC[NH+](C)CC1 ZINC000584890879 355042685 /nfs/dbraw/zinc/04/26/85/355042685.db2.gz WMIHFWBVFRYAFI-UHFFFAOYSA-N 2 2 280.376 -0.131 50 0 CBAALP O=C([C@H]1CSC[NH2+]1)N1CC[C@@H]([NH+]2CCOCC2)C1 ZINC000062976769 296144499 /nfs/dbraw/zinc/14/44/99/296144499.db2.gz YVGQVFCEXGPBCH-GHMZBOCLSA-N 2 2 271.386 -0.418 50 0 CBAALP Cc1cc2n(n1)CCC[N@H+](C[C@]1(O)C[NH2+]CCOC1)C2 ZINC000077487738 292021968 /nfs/dbraw/zinc/02/19/68/292021968.db2.gz CIYAZKIUNBLTAW-CQSZACIVSA-N 2 2 280.372 -0.252 50 0 CBAALP Cc1cc2n(n1)CCC[N@@H+](C[C@]1(O)C[NH2+]CCOC1)C2 ZINC000077487738 292021971 /nfs/dbraw/zinc/02/19/71/292021971.db2.gz CIYAZKIUNBLTAW-CQSZACIVSA-N 2 2 280.372 -0.252 50 0 CBAALP Cn1cc[nH+]c1[C@@H](NC(=O)c1cn(CC[NH3+])nn1)C1CC1 ZINC000077379479 177260390 /nfs/dbraw/zinc/26/03/90/177260390.db2.gz KKHITMZSPGBXAB-NSHDSACASA-N 2 2 289.343 -0.149 50 0 CBAALP O[C@@]1(C[NH2+]CCc2nnc(-c3cccnc3)[nH]2)CC[NH2+]C1 ZINC000077407964 177264102 /nfs/dbraw/zinc/26/41/02/177264102.db2.gz WCZJPMADNUIFPX-CQSZACIVSA-N 2 2 288.355 -0.277 50 0 CBAALP Cc1n[nH]c(C)c1CC[N@@H+](C)C[C@@]1(O)C[NH2+]CCOC1 ZINC000077456203 177270856 /nfs/dbraw/zinc/27/08/56/177270856.db2.gz PICRFBJVGBEGML-AWEZNQCLSA-N 2 2 282.388 -0.148 50 0 CBAALP Cc1n[nH]c(C)c1CC[N@H+](C)C[C@@]1(O)C[NH2+]CCOC1 ZINC000077456203 177270857 /nfs/dbraw/zinc/27/08/57/177270857.db2.gz PICRFBJVGBEGML-AWEZNQCLSA-N 2 2 282.388 -0.148 50 0 CBAALP Nc1nc(NCC[NH+]2CCOCC2)cc([C@H]2CCOC2)[nH+]1 ZINC000426477184 420265665 /nfs/dbraw/zinc/26/56/65/420265665.db2.gz ITYHSJAFSUORBS-NSHDSACASA-N 2 2 293.371 -0.271 50 0 CBAALP C[C@@]1(O)CCOC[C@@H]1[NH2+]CC[NH2+][C@H]1COCC[C@]1(C)O ZINC000248006285 279174216 /nfs/dbraw/zinc/17/42/16/279174216.db2.gz HGGBXLHXQOKCHV-XDQVBPFNSA-N 2 2 288.388 -0.755 50 0 CBAALP O=C(C[N@H+]1CCC[C@@H](O)C1)NCCc1[nH]cc[nH+]1 ZINC000534589455 328317388 /nfs/dbraw/zinc/31/73/88/328317388.db2.gz DFDOGEJDUFJFIC-SNVBAGLBSA-N 2 2 252.318 -0.475 50 0 CBAALP O=C(C[N@@H+]1CCC[C@@H](O)C1)NCCc1[nH]cc[nH+]1 ZINC000534589455 328317389 /nfs/dbraw/zinc/31/73/89/328317389.db2.gz DFDOGEJDUFJFIC-SNVBAGLBSA-N 2 2 252.318 -0.475 50 0 CBAALP CN(C(=O)C[NH+](C)C1CC[NH2+]CC1)[C@H]1CC[N@H+](C)C1 ZINC000534662641 328350348 /nfs/dbraw/zinc/35/03/48/328350348.db2.gz ZCEYJLBZXHUPGF-ZDUSSCGKSA-N 3 2 268.405 -0.167 50 0 CBAALP CN(C(=O)C[NH+](C)C1CC[NH2+]CC1)[C@H]1CC[N@@H+](C)C1 ZINC000534662641 328350350 /nfs/dbraw/zinc/35/03/50/328350350.db2.gz ZCEYJLBZXHUPGF-ZDUSSCGKSA-N 3 2 268.405 -0.167 50 0 CBAALP CN(C(=O)C[N@H+](C)C1CC[NH2+]CC1)[C@H]1CC[NH+](C)C1 ZINC000534662641 328350351 /nfs/dbraw/zinc/35/03/51/328350351.db2.gz ZCEYJLBZXHUPGF-ZDUSSCGKSA-N 3 2 268.405 -0.167 50 0 CBAALP CN(C(=O)C[N@@H+](C)C1CC[NH2+]CC1)[C@H]1CC[NH+](C)C1 ZINC000534662641 328350352 /nfs/dbraw/zinc/35/03/52/328350352.db2.gz ZCEYJLBZXHUPGF-ZDUSSCGKSA-N 3 2 268.405 -0.167 50 0 CBAALP CCOC[C@H](O)C[NH+]1CCN(C(=O)[C@@H]2CCC[N@@H+]2C)CC1 ZINC000330662673 528997335 /nfs/dbraw/zinc/99/73/35/528997335.db2.gz UQKSMHDQOHOSRD-KGLIPLIRSA-N 2 2 299.415 -0.378 50 0 CBAALP CCOC[C@H](O)C[NH+]1CCN(C(=O)[C@@H]2CCC[N@H+]2C)CC1 ZINC000330662673 528997336 /nfs/dbraw/zinc/99/73/36/528997336.db2.gz UQKSMHDQOHOSRD-KGLIPLIRSA-N 2 2 299.415 -0.378 50 0 CBAALP CCNC(=O)[C@H]1CCN(C(=O)C[N@H+](C)C2CC[NH2+]CC2)C1 ZINC000823123366 790840221 /nfs/dbraw/zinc/84/02/21/790840221.db2.gz MYTYQMVTVKBATJ-LBPRGKRZSA-N 2 2 296.415 -0.345 50 0 CBAALP CCNC(=O)[C@H]1CCN(C(=O)C[N@@H+](C)C2CC[NH2+]CC2)C1 ZINC000823123366 790840236 /nfs/dbraw/zinc/84/02/36/790840236.db2.gz MYTYQMVTVKBATJ-LBPRGKRZSA-N 2 2 296.415 -0.345 50 0 CBAALP CCNC(=O)[C@H]1CC[N@H+](CC(=O)N2CC[NH+](C)CC2)C1 ZINC001506398323 921575146 /nfs/dbraw/zinc/57/51/46/921575146.db2.gz AONWRMUZBPFAHD-LBPRGKRZSA-N 2 2 282.388 -0.782 50 0 CBAALP CCNC(=O)[C@H]1CC[N@@H+](CC(=O)N2CC[NH+](C)CC2)C1 ZINC001506398323 921575151 /nfs/dbraw/zinc/57/51/51/921575151.db2.gz AONWRMUZBPFAHD-LBPRGKRZSA-N 2 2 282.388 -0.782 50 0 CBAALP [NH3+][C@@H]1CCC[C@@H](C(=O)N2CC[NH+](CCO)CC2)C1 ZINC000055087248 351540788 /nfs/dbraw/zinc/54/07/88/351540788.db2.gz IKOWSJBWBJNDMG-VXGBXAGGSA-N 2 2 255.362 -0.360 50 0 CBAALP [NH3+][C@@H]1CCC[C@H](C(=O)N2CC[NH+](CCO)CC2)C1 ZINC000055087245 351541437 /nfs/dbraw/zinc/54/14/37/351541437.db2.gz IKOWSJBWBJNDMG-NWDGAFQWSA-N 2 2 255.362 -0.360 50 0 CBAALP C[N@H+](Cc1ccccc1)[C@H]1[C@@H]2OC[C@@H](O2)[C@@H]([NH3+])[C@@H]1O ZINC000067870517 351611871 /nfs/dbraw/zinc/61/18/71/351611871.db2.gz YJSWHNBNNGQGQD-XGFWRYKXSA-N 2 2 264.325 -0.070 50 0 biogenic,in-vitro CBAALP C[N@@H+](Cc1ccccc1)[C@H]1[C@@H]2OC[C@@H](O2)[C@@H]([NH3+])[C@@H]1O ZINC000067870517 351611873 /nfs/dbraw/zinc/61/18/73/351611873.db2.gz YJSWHNBNNGQGQD-XGFWRYKXSA-N 2 2 264.325 -0.070 50 0 biogenic,in-vitro CBAALP O=C(NCc1[nH]cc[nH+]1)c1cn(C[C@H]2CCC[NH2+]C2)nn1 ZINC000065405359 351590504 /nfs/dbraw/zinc/59/05/04/351590504.db2.gz JIVKMLQJEYGIJN-JTQLQIEISA-N 2 2 289.343 -0.069 50 0 CBAALP C(NC1=[NH+]CCCN1)[C@@H]([C@H]1CCOC1)[NH+]1CCOCC1 ZINC000058393006 351558519 /nfs/dbraw/zinc/55/85/19/351558519.db2.gz TXDJLBZOOKHFEN-STQMWFEESA-N 2 2 282.388 -0.337 50 0 CBAALP O[C@]1(C[NH2+]Cc2nc(-c3cnccn3)n[nH]2)CCC[NH2+]C1 ZINC000072447163 351646729 /nfs/dbraw/zinc/64/67/29/351646729.db2.gz BFHXZENPQSPELM-CYBMUJFWSA-N 2 2 289.343 -0.534 50 0 CBAALP C[C@H]1C[NH+]=C(C(C2=[NH+]C[C@H](C)N2)C2=[NH+]C[C@H](C)N2)N1 ZINC000068604452 351620276 /nfs/dbraw/zinc/62/02/76/351620276.db2.gz JZMBRHQYWRTVLL-CIUDSAMLSA-N 3 2 262.361 -0.227 50 0 CBAALP C[C@H]1CN=C(C(C2=[NH+]C[C@H](C)N2)C2=[NH+]C[C@H](C)N2)N1 ZINC000068604452 351620284 /nfs/dbraw/zinc/62/02/84/351620284.db2.gz JZMBRHQYWRTVLL-CIUDSAMLSA-N 2 2 262.361 -0.227 50 0 CBAALP C[C@H](O)C[NH+]1CCN(C(=O)[C@H](C)n2cc[nH+]c2)CC1 ZINC000075131243 351665688 /nfs/dbraw/zinc/66/56/88/351665688.db2.gz CRCQTRJVJQZDOB-RYUDHWBXSA-N 2 2 266.345 -0.031 50 0 CBAALP C[C@H]1C[N@H+](C)CCN1C(=O)NCC[NH+]1CCOCC1 ZINC000089938149 351734756 /nfs/dbraw/zinc/73/47/56/351734756.db2.gz UXBJOGBTMAATSB-LBPRGKRZSA-N 2 2 270.377 -0.336 50 0 CBAALP C[C@H]1C[N@@H+](C)CCN1C(=O)NCC[NH+]1CCOCC1 ZINC000089938149 351734761 /nfs/dbraw/zinc/73/47/61/351734761.db2.gz UXBJOGBTMAATSB-LBPRGKRZSA-N 2 2 270.377 -0.336 50 0 CBAALP Nc1cc[nH+]c(N2CC[N@@H+](C3CCOCC3)C[C@H](O)C2)n1 ZINC000097635027 351778814 /nfs/dbraw/zinc/77/88/14/351778814.db2.gz ZJOSFCHMLPLWCV-LBPRGKRZSA-N 2 2 293.371 -0.279 50 0 CBAALP Nc1cc[nH+]c(N2CC[N@H+](C3CCOCC3)C[C@H](O)C2)n1 ZINC000097635027 351778818 /nfs/dbraw/zinc/77/88/18/351778818.db2.gz ZJOSFCHMLPLWCV-LBPRGKRZSA-N 2 2 293.371 -0.279 50 0 CBAALP O=C1CNC(=O)N1CC[N@@H+]1CC[C@@H](C[NH+]2CCOCC2)C1 ZINC000095401499 351771453 /nfs/dbraw/zinc/77/14/53/351771453.db2.gz YZHDZKDPWSAPKB-GFCCVEGCSA-N 2 2 296.371 -0.808 50 0 CBAALP O=C1CNC(=O)N1CC[N@H+]1CC[C@@H](C[NH+]2CCOCC2)C1 ZINC000095401499 351771457 /nfs/dbraw/zinc/77/14/57/351771457.db2.gz YZHDZKDPWSAPKB-GFCCVEGCSA-N 2 2 296.371 -0.808 50 0 CBAALP C[C@@H]1CCCN(C(=O)CN2CC[NH2+]CC2=O)[C@@H]1C[NH3+] ZINC000156985603 351955144 /nfs/dbraw/zinc/95/51/44/351955144.db2.gz JHGNQRVGXWCUGF-GHMZBOCLSA-N 2 2 268.361 -0.996 50 0 CBAALP Nc1nc(NCc2nn[nH]n2)cc(C2CC([NH3+])C2)[nH+]1 ZINC000218254352 352235320 /nfs/dbraw/zinc/23/53/20/352235320.db2.gz WHJPNNHTIGZZLR-UHFFFAOYSA-N 2 2 261.293 -0.611 50 0 CBAALP Cc1[nH]c2c([nH+]1)CC[C@H](C(=O)N1CC[NH+](CCO)CC1)C2 ZINC000225516367 352248682 /nfs/dbraw/zinc/24/86/82/352248682.db2.gz BTFAHVILORRJCR-LBPRGKRZSA-N 2 2 292.383 -0.040 50 0 CBAALP Cc1[nH]c2c([nH+]1)C[C@@H](C(=O)N1CC[NH+](CCO)CC1)CC2 ZINC000225516367 352248687 /nfs/dbraw/zinc/24/86/87/352248687.db2.gz BTFAHVILORRJCR-LBPRGKRZSA-N 2 2 292.383 -0.040 50 0 CBAALP C[C@@H]1C[N@@H+]2CCC[C@@H]2CN1C(=O)CN1CC[NH2+]CC1=O ZINC000237528682 352307416 /nfs/dbraw/zinc/30/74/16/352307416.db2.gz VMXMXALPJZTXQM-VXGBXAGGSA-N 2 2 280.372 -0.887 50 0 CBAALP C[C@@H]1C[N@H+]2CCC[C@@H]2CN1C(=O)CN1CC[NH2+]CC1=O ZINC000237528682 352307418 /nfs/dbraw/zinc/30/74/18/352307418.db2.gz VMXMXALPJZTXQM-VXGBXAGGSA-N 2 2 280.372 -0.887 50 0 CBAALP CON1CC[NH+](CCC(=O)N2CC[NH+](C)CC2)CC1 ZINC000408523835 353926756 /nfs/dbraw/zinc/92/67/56/353926756.db2.gz NXGQDCJQDYSRTF-UHFFFAOYSA-N 2 2 270.377 -0.671 50 0 CBAALP CN(CC(=O)NCCc1[nH]cc[nH+]1)C1CC[NH2+]CC1 ZINC000584893348 355043788 /nfs/dbraw/zinc/04/37/88/355043788.db2.gz YELFVHQOVGMVFW-UHFFFAOYSA-N 2 2 265.361 -0.248 50 0 CBAALP C[C@@H]([NH3+])[C@H]1CCCCN1C(=O)CN1CC[NH2+]CC1=O ZINC000299747003 296026961 /nfs/dbraw/zinc/02/69/61/296026961.db2.gz BUEBPSNFYDTDIZ-GHMZBOCLSA-N 2 2 268.361 -0.854 50 0 CBAALP OCCNc1cc(N2CC[C@@]3(O)CC[NH2+]C[C@H]3C2)nc[nH+]1 ZINC000091445215 135070165 /nfs/dbraw/zinc/07/01/65/135070165.db2.gz CCRPKOZDPPWMNH-FZMZJTMJSA-N 2 2 293.371 -0.569 50 0 CBAALP OCCNc1cc(N2CC[C@@]3(O)CC[NH2+]C[C@H]3C2)[nH+]cn1 ZINC000091445215 135070166 /nfs/dbraw/zinc/07/01/66/135070166.db2.gz CCRPKOZDPPWMNH-FZMZJTMJSA-N 2 2 293.371 -0.569 50 0 CBAALP COc1cc(C[NH2+]CC[NH2+]CCO)ccc1OCC(N)=O ZINC000022075341 171352252 /nfs/dbraw/zinc/35/22/52/171352252.db2.gz QVNXRYLRSIAONH-UHFFFAOYSA-N 2 2 297.355 -0.769 50 0 CBAALP Cn1cc[nH+]c1CN1C(=O)NC2(CC[NH2+]CC2)C1=O ZINC000077426657 177265831 /nfs/dbraw/zinc/26/58/31/177265831.db2.gz LCASFXSVIADZMB-UHFFFAOYSA-N 2 2 263.301 -0.406 50 0 CBAALP CCc1cc(N2CC[NH+](C[C@@]3(O)CC[NH2+]C3)CC2)ncn1 ZINC000077438145 544426804 /nfs/dbraw/zinc/42/68/04/544426804.db2.gz CHDVJVUDPLIZIE-OAHLLOKOSA-N 2 2 291.399 -0.115 50 0 CBAALP CN(C)C(=O)CNc1cc(C2CC([NH3+])C2)[nH+]c(N)n1 ZINC000222950828 544491223 /nfs/dbraw/zinc/49/12/23/544491223.db2.gz AHRYRJSKSBUFGH-UHFFFAOYSA-N 2 2 264.333 -0.236 50 0 CBAALP CC1(C)C[N@H+](CCNC(=O)[C@@]2(O)CCC[NH2+]C2)CCO1 ZINC000662702055 419694867 /nfs/dbraw/zinc/69/48/67/419694867.db2.gz WCDDHCILIQJZBV-CQSZACIVSA-N 2 2 285.388 -0.672 50 0 CBAALP CC1(C)C[N@@H+](CCNC(=O)[C@@]2(O)CCC[NH2+]C2)CCO1 ZINC000662702055 419694873 /nfs/dbraw/zinc/69/48/73/419694873.db2.gz WCDDHCILIQJZBV-CQSZACIVSA-N 2 2 285.388 -0.672 50 0 CBAALP [NH3+][C@H]1C[NH2+][C@H](C(=O)N2CC([NH+]3CCCCC3)C2)C1 ZINC000067866814 295342448 /nfs/dbraw/zinc/34/24/48/295342448.db2.gz RXJBZQOFUFABLV-PWSUYJOCSA-N 3 2 252.362 -0.628 50 0 CBAALP Cn1cc[nH+]c1CN1CCN(C(=O)[C@@H]2C=CC[NH2+]2)CC1 ZINC000534659620 328342252 /nfs/dbraw/zinc/34/22/52/328342252.db2.gz COZIJPBRLPIYAZ-LBPRGKRZSA-N 2 2 275.356 -0.408 50 0 CBAALP COCC[NH+]1CC[C@@H](C[N@@H+](C)CC(=O)N(C)C)C1 ZINC001529161385 922880877 /nfs/dbraw/zinc/88/08/77/922880877.db2.gz HAEDQBZZUSIRPV-LBPRGKRZSA-N 2 2 257.378 -0.025 50 0 CBAALP COCC[N@@H+]1CC[C@@H](C[NH+](C)CC(=O)N(C)C)C1 ZINC001529161385 922880845 /nfs/dbraw/zinc/88/08/45/922880845.db2.gz HAEDQBZZUSIRPV-LBPRGKRZSA-N 2 2 257.378 -0.025 50 0 CBAALP COCC[N@H+]1CC[C@@H](C[NH+](C)CC(=O)N(C)C)C1 ZINC001529161385 922880859 /nfs/dbraw/zinc/88/08/59/922880859.db2.gz HAEDQBZZUSIRPV-LBPRGKRZSA-N 2 2 257.378 -0.025 50 0 CBAALP COCC[NH+]1CC[C@@H](C[N@H+](C)CC(=O)N(C)C)C1 ZINC001529161385 922880868 /nfs/dbraw/zinc/88/08/68/922880868.db2.gz HAEDQBZZUSIRPV-LBPRGKRZSA-N 2 2 257.378 -0.025 50 0 CBAALP Cc1nc(N2C[C@H](CO)[C@H](C[N@H+](C)CCO)C2)cc[nH+]1 ZINC000091943546 180290329 /nfs/dbraw/zinc/29/03/29/180290329.db2.gz KXYUBARVKIJKNQ-CHWSQXEVSA-N 2 2 280.372 -0.246 50 0 CBAALP Cc1nc(N2C[C@H](CO)[C@H](C[N@@H+](C)CCO)C2)cc[nH+]1 ZINC000091943546 180290330 /nfs/dbraw/zinc/29/03/30/180290330.db2.gz KXYUBARVKIJKNQ-CHWSQXEVSA-N 2 2 280.372 -0.246 50 0 CBAALP O=S1(=O)C[C@H](O)[C@@H]([NH2+]CCCn2cc[nH+]c2)C1 ZINC000011906221 351331372 /nfs/dbraw/zinc/33/13/72/351331372.db2.gz IBSIJXSBKYLPBD-UWVGGRQHSA-N 2 2 259.331 -0.979 50 0 CBAALP C([C@@H]1CO[C@@H](C[NH+]2CCOCC2)CO1)[NH+]1CCOCC1 ZINC000016991551 351345259 /nfs/dbraw/zinc/34/52/59/351345259.db2.gz WLCAKOIADARDFN-OKILXGFUSA-N 2 2 286.372 -0.565 50 0 CBAALP CCc1[nH+]ccn1CC(=O)N[C@H]1C[C@@H](C(=O)OC)[N@H+](C)C1 ZINC000065493701 351591862 /nfs/dbraw/zinc/59/18/62/351591862.db2.gz DJWAZENKABCGSC-QWRGUYRKSA-N 2 2 294.355 -0.193 50 0 CBAALP CCc1[nH+]ccn1CC(=O)N[C@H]1C[C@@H](C(=O)OC)[N@@H+](C)C1 ZINC000065493701 351591866 /nfs/dbraw/zinc/59/18/66/351591866.db2.gz DJWAZENKABCGSC-QWRGUYRKSA-N 2 2 294.355 -0.193 50 0 CBAALP c1c[nH+]c(CN2CC[NH+](CCn3cncn3)CC2)[nH]1 ZINC000067677796 351609553 /nfs/dbraw/zinc/60/95/53/351609553.db2.gz DXPUVPFDUMQCRC-UHFFFAOYSA-N 2 2 261.333 -0.181 50 0 CBAALP COCc1cc(C[NH2+]C[C@@]2(O)CCC[NH2+]C2)[nH]n1 ZINC000072428509 351646801 /nfs/dbraw/zinc/64/68/01/351646801.db2.gz JUXWLWNLDAUTLS-GFCCVEGCSA-N 2 2 254.334 -0.240 50 0 CBAALP COCc1cc(C[NH2+]C[C@]2(O)CCC[NH2+]C2)[nH]n1 ZINC000072428508 351647319 /nfs/dbraw/zinc/64/73/19/351647319.db2.gz JUXWLWNLDAUTLS-LBPRGKRZSA-N 2 2 254.334 -0.240 50 0 CBAALP CC1C(=O)NCC[NH+](C)CCC[N@@H+](C)CCNC1=O ZINC000068604584 351621108 /nfs/dbraw/zinc/62/11/08/351621108.db2.gz GNYQZVFBLWITRQ-UHFFFAOYSA-N 2 2 270.377 -0.878 50 0 CBAALP CC1C(=O)NCC[NH+](C)CCC[N@H+](C)CCNC1=O ZINC000068604584 351621112 /nfs/dbraw/zinc/62/11/12/351621112.db2.gz GNYQZVFBLWITRQ-UHFFFAOYSA-N 2 2 270.377 -0.878 50 0 CBAALP O[C@@]1(C[NH+]2CCN(c3ncccn3)CC2)CC[NH2+]C1 ZINC000077506174 351682451 /nfs/dbraw/zinc/68/24/51/351682451.db2.gz CZUKCABCXRQVQH-ZDUSSCGKSA-N 2 2 263.345 -0.677 50 0 CBAALP OC1CCN(c2cc(N3CC[NH2+]C[C@@H](O)C3)nc[nH+]2)CC1 ZINC000097716954 351779683 /nfs/dbraw/zinc/77/96/83/351779683.db2.gz MIWPEFXTPWIBJA-GFCCVEGCSA-N 2 2 293.371 -0.792 50 0 CBAALP C[C@H]1CCCN(C(=O)CN2CC[NH2+]CC2=O)[C@H]1C[NH3+] ZINC000156986058 351955135 /nfs/dbraw/zinc/95/51/35/351955135.db2.gz JHGNQRVGXWCUGF-QWRGUYRKSA-N 2 2 268.361 -0.996 50 0 CBAALP CN(C)c1[nH+]cccc1CNC(=O)[C@H]1C[NH2+]CCO1 ZINC000164941743 351984483 /nfs/dbraw/zinc/98/44/83/351984483.db2.gz KTCKZWPAKBPXLH-LLVKDONJSA-N 2 2 264.329 -0.248 50 0 CBAALP O=C1C[C@@H]([NH2+]C2CCOCC2)CN1CC[NH+]1CCOCC1 ZINC000178907170 352085988 /nfs/dbraw/zinc/08/59/88/352085988.db2.gz UXMNRHHCMURFGK-CQSZACIVSA-N 2 2 297.399 -0.312 50 0 CBAALP C[N@H+](CC(=O)N[C@@H]1C[C@@H](CO)[NH+](C)C1)Cc1ccncc1 ZINC000244795124 352317035 /nfs/dbraw/zinc/31/70/35/352317035.db2.gz QZXYSTCBBJUFFB-KGLIPLIRSA-N 2 2 292.383 -0.305 50 0 CBAALP C[N@@H+](CC(=O)N[C@@H]1C[C@@H](CO)[NH+](C)C1)Cc1ccncc1 ZINC000244795124 352317038 /nfs/dbraw/zinc/31/70/38/352317038.db2.gz QZXYSTCBBJUFFB-KGLIPLIRSA-N 2 2 292.383 -0.305 50 0 CBAALP C[NH+](CC(=O)N[C@@H]1C[C@@H](CO)[N@H+](C)C1)Cc1ccncc1 ZINC000244795124 352317043 /nfs/dbraw/zinc/31/70/43/352317043.db2.gz QZXYSTCBBJUFFB-KGLIPLIRSA-N 2 2 292.383 -0.305 50 0 CBAALP C[NH+](CC(=O)N[C@@H]1C[C@@H](CO)[N@@H+](C)C1)Cc1ccncc1 ZINC000244795124 352317046 /nfs/dbraw/zinc/31/70/46/352317046.db2.gz QZXYSTCBBJUFFB-KGLIPLIRSA-N 2 2 292.383 -0.305 50 0 CBAALP C[NH+](C)Cc1nnc(C(=O)N2CC[C@H]([NH+](C)C)C2)o1 ZINC000071714580 176249534 /nfs/dbraw/zinc/24/95/34/176249534.db2.gz DETUSIHREOVDJB-VIFPVBQESA-N 2 2 267.333 -0.093 50 0 CBAALP O=c1[nH][nH]c2c1CC[N@H+](Cc1cc3n(n1)CC[NH2+]C3)CC2 ZINC000072152542 176327468 /nfs/dbraw/zinc/32/74/68/176327468.db2.gz ZZZCUWSLGVAOOO-UHFFFAOYSA-N 2 2 288.355 -0.397 50 0 CBAALP O=c1[nH][nH]c2c1CC[N@@H+](Cc1cc3n(n1)CC[NH2+]C3)CC2 ZINC000072152542 176327469 /nfs/dbraw/zinc/32/74/69/176327469.db2.gz ZZZCUWSLGVAOOO-UHFFFAOYSA-N 2 2 288.355 -0.397 50 0 CBAALP CN(C)c1nc(N2CC[NH2+][C@H]3CS(=O)(=O)C[C@H]32)cc[nH+]1 ZINC000077299194 177250371 /nfs/dbraw/zinc/25/03/71/177250371.db2.gz RDNJVRFNYNHFLU-VHSXEESVSA-N 2 2 297.384 -0.882 50 0 CBAALP Cc1cnc(C[NH2+]C[C@]2(O)C[NH2+]CCOC2)cn1 ZINC000077406876 177263812 /nfs/dbraw/zinc/26/38/12/177263812.db2.gz SJBSZLYVRSXMLE-GFCCVEGCSA-N 2 2 252.318 -0.774 50 0 CBAALP C[NH+]1CCN(C(=O)c2cnn3c2C[C@H](C[NH3+])CC3)CC1 ZINC000238856589 544509717 /nfs/dbraw/zinc/50/97/17/544509717.db2.gz WJBHZRFQSHFLOB-LLVKDONJSA-N 2 2 277.372 -0.208 50 0 CBAALP C1CC([N@@H+]2CCO[C@]3(C2)C[NH2+]CCOC3)CCO1 ZINC000072167501 419470434 /nfs/dbraw/zinc/47/04/34/419470434.db2.gz WCWUYSLYIFBJPU-ZDUSSCGKSA-N 2 2 256.346 -0.144 50 0 CBAALP C1CC([N@H+]2CCO[C@]3(C2)C[NH2+]CCOC3)CCO1 ZINC000072167501 419470439 /nfs/dbraw/zinc/47/04/39/419470439.db2.gz WCWUYSLYIFBJPU-ZDUSSCGKSA-N 2 2 256.346 -0.144 50 0 CBAALP Cc1c(N)[nH+]cnc1NCC[NH+]1CCC(CO)CC1 ZINC000584903476 544606175 /nfs/dbraw/zinc/60/61/75/544606175.db2.gz BMIUKNGSYZSXNC-UHFFFAOYSA-N 2 2 265.361 0.483 50 0 CBAALP Nc1nc(NCC[NH+]2CCOCC2)cc([C@@H]2CCOC2)[nH+]1 ZINC000426477183 420265833 /nfs/dbraw/zinc/26/58/33/420265833.db2.gz ITYHSJAFSUORBS-LLVKDONJSA-N 2 2 293.371 -0.271 50 0 CBAALP CC(C)(C(=O)N1C[C@@H]2CC[NH2+][C@@H]2C1)[NH+]1CCOCC1 ZINC000534642853 328329184 /nfs/dbraw/zinc/32/91/84/328329184.db2.gz ZKGSROIPBZTIIY-NWDGAFQWSA-N 2 2 267.373 -0.083 50 0 CBAALP CCOC[C@H](O)C[NH+]1CCN(C(=O)[C@H]2CCC[N@@H+]2C)CC1 ZINC000330662675 528996356 /nfs/dbraw/zinc/99/63/56/528996356.db2.gz UQKSMHDQOHOSRD-ZIAGYGMSSA-N 2 2 299.415 -0.378 50 0 CBAALP CCOC[C@H](O)C[NH+]1CCN(C(=O)[C@H]2CCC[N@H+]2C)CC1 ZINC000330662675 528996362 /nfs/dbraw/zinc/99/63/62/528996362.db2.gz UQKSMHDQOHOSRD-ZIAGYGMSSA-N 2 2 299.415 -0.378 50 0 CBAALP C[NH+](C)C1(C(=O)N2CCC[C@@H](N3CC[NH2+]CC3=O)C2)CC1 ZINC000888097027 584483010 /nfs/dbraw/zinc/48/30/10/584483010.db2.gz ZAANBDTZDUSSHJ-GFCCVEGCSA-N 2 2 294.399 -0.497 50 0 CBAALP CC[C@@H](O)C[NH+]1CCN(C(=O)[C@H]2CSC[NH2+]2)CC1 ZINC000888095933 584483106 /nfs/dbraw/zinc/48/31/06/584483106.db2.gz FMEMQKVCMXKMHY-GHMZBOCLSA-N 2 2 273.402 -0.436 50 0 CBAALP C[N@@H+]1CCN(C(=O)CCC[NH+]2CCOCC2)C[C@@H]1CCO ZINC000828747067 790891416 /nfs/dbraw/zinc/89/14/16/790891416.db2.gz BUFHVVJVCUZCBK-AWEZNQCLSA-N 2 2 299.415 -0.376 50 0 CBAALP C[N@H+]1CCN(C(=O)CCC[NH+]2CCOCC2)C[C@@H]1CCO ZINC000828747067 790891428 /nfs/dbraw/zinc/89/14/28/790891428.db2.gz BUFHVVJVCUZCBK-AWEZNQCLSA-N 2 2 299.415 -0.376 50 0 CBAALP C1C[NH+]2CCOCC[NH+](CCO1)CCOCCOCC2 ZINC000004529466 351318977 /nfs/dbraw/zinc/31/89/77/351318977.db2.gz LVNQVIZBPSRXAN-UHFFFAOYSA-N 2 2 288.388 -0.316 50 0 CBAALP CC(C)C[N@@H+]1CCO[C@@H](CNC(=O)C[NH+](C)CCO)C1 ZINC000011483983 351330687 /nfs/dbraw/zinc/33/06/87/351330687.db2.gz SCXHGZPHVBFGAF-ZDUSSCGKSA-N 2 2 287.404 -0.617 50 0 CBAALP CC(C)C[N@H+]1CCO[C@@H](CNC(=O)C[NH+](C)CCO)C1 ZINC000011483983 351330691 /nfs/dbraw/zinc/33/06/91/351330691.db2.gz SCXHGZPHVBFGAF-ZDUSSCGKSA-N 2 2 287.404 -0.617 50 0 CBAALP CC(C)C[NH+]1CCO[C@@H](CNC(=O)C[N@H+](C)CCO)C1 ZINC000011483983 351330694 /nfs/dbraw/zinc/33/06/94/351330694.db2.gz SCXHGZPHVBFGAF-ZDUSSCGKSA-N 2 2 287.404 -0.617 50 0 CBAALP CC(C)C[NH+]1CCO[C@@H](CNC(=O)C[N@@H+](C)CCO)C1 ZINC000011483983 351330698 /nfs/dbraw/zinc/33/06/98/351330698.db2.gz SCXHGZPHVBFGAF-ZDUSSCGKSA-N 2 2 287.404 -0.617 50 0 CBAALP O=S1(=O)C[C@@H](O)[C@H]([NH2+]CCCn2cc[nH+]c2)C1 ZINC000011906222 351331287 /nfs/dbraw/zinc/33/12/87/351331287.db2.gz IBSIJXSBKYLPBD-NXEZZACHSA-N 2 2 259.331 -0.979 50 0 CBAALP [NH3+][C@H]1C[NH2+][C@H](C(=O)N2CCN(C3CCCCC3)C(=O)C2)C1 ZINC000067935283 351613303 /nfs/dbraw/zinc/61/33/03/351613303.db2.gz SOFWGWVTHUYFDD-YPMHNXCESA-N 2 2 294.399 -0.321 50 0 CBAALP Nc1nc2c(s1)C[N@H+](C[C@@]1(O)C[NH2+]CCOC1)CC2 ZINC000077439821 351681465 /nfs/dbraw/zinc/68/14/65/351681465.db2.gz JFTVIHXTFAMEEM-LBPRGKRZSA-N 2 2 284.385 -0.566 50 0 CBAALP Nc1nc2c(s1)C[N@@H+](C[C@@]1(O)C[NH2+]CCOC1)CC2 ZINC000077439821 351681468 /nfs/dbraw/zinc/68/14/68/351681468.db2.gz JFTVIHXTFAMEEM-LBPRGKRZSA-N 2 2 284.385 -0.566 50 0 CBAALP C[NH+](C)Cc1nc(C(=O)N2CC[N@H+](C)C[C@H](O)C2)cs1 ZINC000097515216 351778918 /nfs/dbraw/zinc/77/89/18/351778918.db2.gz JFMGURMKYQNSRD-JTQLQIEISA-N 2 2 298.412 -0.047 50 0 CBAALP C[NH+](C)Cc1nc(C(=O)N2CC[N@@H+](C)C[C@H](O)C2)cs1 ZINC000097515216 351778922 /nfs/dbraw/zinc/77/89/22/351778922.db2.gz JFMGURMKYQNSRD-JTQLQIEISA-N 2 2 298.412 -0.047 50 0 CBAALP C[N@H+](CC(=O)N[C@H]1[C@@H]2OCC[C@@H]2[C@@H]1[NH3+])Cc1ccncc1 ZINC000244715867 352317250 /nfs/dbraw/zinc/31/72/50/352317250.db2.gz LDUGNUVAXCOCRD-FAAHXZRKSA-N 2 2 290.367 -0.256 50 0 CBAALP C[N@@H+](CC(=O)N[C@H]1[C@@H]2OCC[C@@H]2[C@@H]1[NH3+])Cc1ccncc1 ZINC000244715867 352317254 /nfs/dbraw/zinc/31/72/54/352317254.db2.gz LDUGNUVAXCOCRD-FAAHXZRKSA-N 2 2 290.367 -0.256 50 0 CBAALP Cn1cc[nH+]c1CN1CCN(C(=O)[C@H]2CCC[NH2+]2)CC1 ZINC000237883115 352310995 /nfs/dbraw/zinc/31/09/95/352310995.db2.gz VHZMQKONHWMSBI-GFCCVEGCSA-N 2 2 277.372 -0.184 50 0 CBAALP Cc1[nH+]c[nH]c1CN1CC[NH2+][C@H]2CS(=O)(=O)C[C@H]21 ZINC000248012474 352350494 /nfs/dbraw/zinc/35/04/94/352350494.db2.gz GKJKIBYCWYDALC-WDEREUQCSA-N 2 2 270.358 -0.711 50 0 CBAALP O=C(N[C@@H]1C[NH2+]C[C@H]1O)c1ccc(-n2cc[nH+]c2)cc1 ZINC000584892467 355043538 /nfs/dbraw/zinc/04/35/38/355043538.db2.gz SWSXORMGHLRWHG-CHWSQXEVSA-N 2 2 272.308 -0.065 50 0 CBAALP CCCOCC[NH+]1CCN(C(=O)[C@@H]2C[NH2+]CCO2)CC1 ZINC000584898777 355044970 /nfs/dbraw/zinc/04/49/70/355044970.db2.gz ROJPLGNKLFOSAI-ZDUSSCGKSA-N 2 2 285.388 -0.454 50 0 CBAALP CC[C@@]1(O)CCC[N@H+](CC(=O)N2CC[NH+](C)CC2)C1 ZINC000640031110 357630394 /nfs/dbraw/zinc/63/03/94/357630394.db2.gz OESPXKCBNKFQLB-CQSZACIVSA-N 2 2 269.389 -0.003 50 0 CBAALP CC[C@@]1(O)CCC[N@@H+](CC(=O)N2CC[NH+](C)CC2)C1 ZINC000640031110 357630397 /nfs/dbraw/zinc/63/03/97/357630397.db2.gz OESPXKCBNKFQLB-CQSZACIVSA-N 2 2 269.389 -0.003 50 0 CBAALP C[NH+](C)Cc1nc(C(=O)NC[C@@]2(O)CC[NH2+]C2)cs1 ZINC000072149016 176326859 /nfs/dbraw/zinc/32/68/59/176326859.db2.gz QJGOLOLSDCNHRO-GFCCVEGCSA-N 2 2 284.385 -0.341 50 0 CBAALP CSc1ncc(C[NH2+]C[C@]2(O)C[NH2+]CCOC2)n1C ZINC000077340901 177254506 /nfs/dbraw/zinc/25/45/06/177254506.db2.gz HCFITJAMJKSMSG-GFCCVEGCSA-N 2 2 286.401 -0.418 50 0 CBAALP O[C@]1(C[NH2+]Cc2cn3c(n2)SCC3)CC[NH2+]C1 ZINC000077392769 177262686 /nfs/dbraw/zinc/26/26/86/177262686.db2.gz OUDVSQISGINIMB-LLVKDONJSA-N 2 2 254.359 -0.197 50 0 CBAALP CC[C@H](C(N)=O)[N@@H+]1CC[C@H](C[NH+]2CCOCC2)C1 ZINC000096424595 419474117 /nfs/dbraw/zinc/47/41/17/419474117.db2.gz CFHUIYVPIRJFMH-VXGBXAGGSA-N 2 2 255.362 -0.096 50 0 CBAALP CC[C@H](C(N)=O)[N@H+]1CC[C@H](C[NH+]2CCOCC2)C1 ZINC000096424595 419474124 /nfs/dbraw/zinc/47/41/24/419474124.db2.gz CFHUIYVPIRJFMH-VXGBXAGGSA-N 2 2 255.362 -0.096 50 0 CBAALP O=C(CN1CC[NH2+]CC1=O)N1CCC[C@@H]([NH+]2CCCC2)C1 ZINC000238082904 419587942 /nfs/dbraw/zinc/58/79/42/419587942.db2.gz TYMXGUYBIJJEBY-CYBMUJFWSA-N 2 2 294.399 -0.495 50 0 CBAALP Cc1c(N)[nH+]cnc1NCCC[NH+]1CCC(C(N)=O)CC1 ZINC000584893548 544605962 /nfs/dbraw/zinc/60/59/62/544605962.db2.gz SQTPBDJTYUGPCX-UHFFFAOYSA-N 2 2 292.387 0.367 50 0 CBAALP Cc1c(N)nc[nH+]c1NCCC[NH+]1CCC(C(N)=O)CC1 ZINC000584893548 544605968 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C[NH+]1CCC([NH2+][C@H]2COC[C@@H]2N2CC[NH+](C)CC2)CC1 ZINC000823765059 790850305 /nfs/dbraw/zinc/85/03/05/790850305.db2.gz SADIYXFAGUSBQT-GJZGRUSLSA-N 3 2 282.432 -0.315 50 0 CBAALP Cc1c[nH+]ccc1NCCNC(=O)[C@@H]([NH3+])Cc1c[nH+]c[nH]1 ZINC000828116129 790875585 /nfs/dbraw/zinc/87/55/85/790875585.db2.gz HDXVMFJUHNFOAU-LBPRGKRZSA-N 3 2 288.355 -0.367 50 0 CBAALP Cn1nc(C(=O)NCC[NH+]2CCOCC2)c2c1CC[NH2+]C2 ZINC000082807456 178308934 /nfs/dbraw/zinc/30/89/34/178308934.db2.gz RAYCVXOEOSSRFK-UHFFFAOYSA-N 2 2 293.371 -0.872 50 0 CBAALP Cc1cc(C[NH+]2C[C@H](CO)[C@H](C[N@H+](C)CCO)C2)on1 ZINC000091390788 180144120 /nfs/dbraw/zinc/14/41/20/180144120.db2.gz OJWLOCGZMSZUGM-CHWSQXEVSA-N 2 2 283.372 -0.053 50 0 CBAALP Cc1cc(C[NH+]2C[C@H](CO)[C@H](C[N@@H+](C)CCO)C2)on1 ZINC000091390788 180144122 /nfs/dbraw/zinc/14/41/22/180144122.db2.gz OJWLOCGZMSZUGM-CHWSQXEVSA-N 2 2 283.372 -0.053 50 0 CBAALP Cc1cc(C[N@@H+]2C[C@H](CO)[C@H](C[NH+](C)CCO)C2)on1 ZINC000091390788 180144124 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CCn1cc[nH+]c1N1CC[NH+](CC(=O)NCCOC)CC1 ZINC000013694481 351337811 /nfs/dbraw/zinc/33/78/11/351337811.db2.gz DYIKSDROIQMTAK-UHFFFAOYSA-N 2 2 295.387 -0.212 50 0 CBAALP O=C([C@H]1CSC[NH2+]1)N1CC[C@H]([NH+]2CCOCC2)C1 ZINC000062976770 351577866 /nfs/dbraw/zinc/57/78/66/351577866.db2.gz YVGQVFCEXGPBCH-WDEREUQCSA-N 2 2 271.386 -0.418 50 0 CBAALP CNc1ncc(C[N@H+](C)C[C@]2(O)CC[NH2+]C2)cn1 ZINC000077375493 351680874 /nfs/dbraw/zinc/68/08/74/351680874.db2.gz OLXHFQIGZAVUQL-LBPRGKRZSA-N 2 2 251.334 -0.326 50 0 CBAALP CNc1ncc(C[N@@H+](C)C[C@]2(O)CC[NH2+]C2)cn1 ZINC000077375493 351680877 /nfs/dbraw/zinc/68/08/77/351680877.db2.gz OLXHFQIGZAVUQL-LBPRGKRZSA-N 2 2 251.334 -0.326 50 0 CBAALP C[C@@H](O)C[NH+]1CCN(C(=O)[C@H](C)n2cc[nH+]c2)CC1 ZINC000075131244 351665619 /nfs/dbraw/zinc/66/56/19/351665619.db2.gz CRCQTRJVJQZDOB-NEPJUHHUSA-N 2 2 266.345 -0.031 50 0 CBAALP C[NH+](C)CCCNc1c(=O)c(=O)c1N1CC[NH+](C)CC1 ZINC000101684824 351783583 /nfs/dbraw/zinc/78/35/83/351783583.db2.gz DRHRQWLCRKMBFB-UHFFFAOYSA-N 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CC[C@@H](C(N)=O)[N@@H+]1CC[C@H](C[NH+]2CCOCC2)C1 ZINC000096424594 419474949 /nfs/dbraw/zinc/47/49/49/419474949.db2.gz CFHUIYVPIRJFMH-NEPJUHHUSA-N 2 2 255.362 -0.096 50 0 CBAALP CC[C@@H](C(N)=O)[N@H+]1CC[C@H](C[NH+]2CCOCC2)C1 ZINC000096424594 419474955 /nfs/dbraw/zinc/47/49/55/419474955.db2.gz CFHUIYVPIRJFMH-NEPJUHHUSA-N 2 2 255.362 -0.096 50 0 CBAALP COCC[C@H]1C[N@H+](CC(=O)N2CC[NH2+]CC2)CCO1 ZINC000670451129 544793543 /nfs/dbraw/zinc/79/35/43/544793543.db2.gz ZCXJTWIYFOIDHU-LBPRGKRZSA-N 2 2 271.361 -0.845 50 0 CBAALP COCC[C@H]1C[N@@H+](CC(=O)N2CC[NH2+]CC2)CCO1 ZINC000670451129 544793546 /nfs/dbraw/zinc/79/35/46/544793546.db2.gz ZCXJTWIYFOIDHU-LBPRGKRZSA-N 2 2 271.361 -0.845 50 0 CBAALP CC[C@@H](C(N)=O)[N@@H+]1CC[C@@H](C[NH+]2CCOCC2)C1 ZINC000195530843 280090902 /nfs/dbraw/zinc/09/09/02/280090902.db2.gz CFHUIYVPIRJFMH-RYUDHWBXSA-N 2 2 255.362 -0.096 50 0 CBAALP CC[C@@H](C(N)=O)[N@H+]1CC[C@@H](C[NH+]2CCOCC2)C1 ZINC000195530843 280090905 /nfs/dbraw/zinc/09/09/05/280090905.db2.gz 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CC[NH+](CC)CCC[NH2+][C@@H]1CS(=O)(=O)C[C@H]1O ZINC000004129606 351316813 /nfs/dbraw/zinc/31/68/13/351316813.db2.gz JAEFETPFAVEXLA-GHMZBOCLSA-N 2 2 264.391 -0.534 50 0 CBAALP C([C@@H]1CO[C@H](C[NH+]2CCOCC2)CO1)[NH+]1CCOCC1 ZINC000019799448 351351927 /nfs/dbraw/zinc/35/19/27/351351927.db2.gz WLCAKOIADARDFN-ZIAGYGMSSA-N 2 2 286.372 -0.565 50 0 CBAALP C(NC1=[NH+]CCCN1)[C@@H]([C@@H]1CCOC1)[NH+]1CCOCC1 ZINC000058393004 351558316 /nfs/dbraw/zinc/55/83/16/351558316.db2.gz TXDJLBZOOKHFEN-OLZOCXBDSA-N 2 2 282.388 -0.337 50 0 CBAALP Cc1cnc(C)c(N2CC[NH+](C[C@@]3(O)CC[NH2+]C3)CC2)n1 ZINC000077458716 351682587 /nfs/dbraw/zinc/68/25/87/351682587.db2.gz PTZOWYFVIOVCKC-OAHLLOKOSA-N 2 2 291.399 -0.060 50 0 CBAALP C[NH+](C)Cc1nc(C(=O)N2CC[N@H+](C)C[C@@H](O)C2)cs1 ZINC000097515215 351778630 /nfs/dbraw/zinc/77/86/30/351778630.db2.gz JFMGURMKYQNSRD-SNVBAGLBSA-N 2 2 298.412 -0.047 50 0 CBAALP C[NH+](C)Cc1nc(C(=O)N2CC[N@@H+](C)C[C@@H](O)C2)cs1 ZINC000097515215 351778632 /nfs/dbraw/zinc/77/86/32/351778632.db2.gz JFMGURMKYQNSRD-SNVBAGLBSA-N 2 2 298.412 -0.047 50 0 CBAALP CC[N@@H+]1C[C@H](NC(=O)Cn2cc[nH+]c2)[C@@H](OC)C1 ZINC000219697205 352238144 /nfs/dbraw/zinc/23/81/44/352238144.db2.gz WGNXOYGECDRGLJ-QWRGUYRKSA-N 2 2 252.318 -0.282 50 0 CBAALP CC[N@H+]1C[C@H](NC(=O)Cn2cc[nH+]c2)[C@@H](OC)C1 ZINC000219697205 352238146 /nfs/dbraw/zinc/23/81/46/352238146.db2.gz WGNXOYGECDRGLJ-QWRGUYRKSA-N 2 2 252.318 -0.282 50 0 CBAALP CCN1CCN(c2cc(C3CC([NH3+])C3)[nH+]c(N)n2)CC1=O ZINC000223487374 352242418 /nfs/dbraw/zinc/24/24/18/352242418.db2.gz AWBNIRICCKAXAZ-UHFFFAOYSA-N 2 2 290.371 -0.068 50 0 CBAALP CC(C)OCC[NH+]1CCN(C(=O)[C@@H]2C[C@H](O)C[NH2+]2)CC1 ZINC000236806336 352294213 /nfs/dbraw/zinc/29/42/13/352294213.db2.gz NMCIZUQYCLEQLK-STQMWFEESA-N 2 2 285.388 -0.722 50 0 CBAALP CO[C@H]1CCN(C(=O)C[N@H+](C)C2CC[NH2+]CC2)C1 ZINC000584895409 355043994 /nfs/dbraw/zinc/04/39/94/355043994.db2.gz YOEPEMUVSGKQQJ-LBPRGKRZSA-N 2 2 255.362 -0.083 50 0 CBAALP CO[C@H]1CCN(C(=O)C[N@@H+](C)C2CC[NH2+]CC2)C1 ZINC000584895409 355043998 /nfs/dbraw/zinc/04/39/98/355043998.db2.gz YOEPEMUVSGKQQJ-LBPRGKRZSA-N 2 2 255.362 -0.083 50 0 CBAALP Cn1c[nH+]cc1C[N@@H+]1CCN2CCN(C)C(=O)[C@@H]2C1 ZINC000065491187 372762745 /nfs/dbraw/zinc/76/27/45/372762745.db2.gz AGCYCFRICJERNL-LBPRGKRZSA-N 2 2 263.345 -0.622 50 0 CBAALP Cn1c[nH+]cc1C[N@H+]1CCN2CCN(C)C(=O)[C@@H]2C1 ZINC000065491187 372762757 /nfs/dbraw/zinc/76/27/57/372762757.db2.gz AGCYCFRICJERNL-LBPRGKRZSA-N 2 2 263.345 -0.622 50 0 CBAALP Cc1c[nH]c(CN2C[C@H](CO)[C@H](C[N@H+](C)CCO)C2)[nH+]1 ZINC000091364529 372772911 /nfs/dbraw/zinc/77/29/11/372772911.db2.gz PJLWVFKSYWSBNN-CHWSQXEVSA-N 2 2 282.388 -0.317 50 0 CBAALP Cc1c[nH]c(CN2C[C@H](CO)[C@H](C[N@@H+](C)CCO)C2)[nH+]1 ZINC000091364529 372772918 /nfs/dbraw/zinc/77/29/18/372772918.db2.gz PJLWVFKSYWSBNN-CHWSQXEVSA-N 2 2 282.388 -0.317 50 0 CBAALP [NH3+]C[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1[N@@H+]1CCc2ccccc2C1 ZINC000020465200 171209770 /nfs/dbraw/zinc/20/97/70/171209770.db2.gz USSGCDJETLLWQB-CBBWQLFWSA-N 2 2 278.352 -0.507 50 0 biogenic,in-vitro CBAALP [NH3+]C[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1[N@H+]1CCc2ccccc2C1 ZINC000020465200 171209772 /nfs/dbraw/zinc/20/97/72/171209772.db2.gz USSGCDJETLLWQB-CBBWQLFWSA-N 2 2 278.352 -0.507 50 0 biogenic,in-vitro CBAALP CC[NH+]1CCN(C2=[NH+]C[C@@H](CC(=O)OC)C(=O)N2)CC1 ZINC000022126980 171354493 /nfs/dbraw/zinc/35/44/93/171354493.db2.gz SPOLJZXSKFCWOX-SNVBAGLBSA-N 2 2 282.344 -0.711 50 0 CBAALP C[NH+](C)Cc1nnc(C(=O)N2CC[C@@H]([NH+](C)C)C2)o1 ZINC000071714582 176249328 /nfs/dbraw/zinc/24/93/28/176249328.db2.gz DETUSIHREOVDJB-SECBINFHSA-N 2 2 267.333 -0.093 50 0 CBAALP Cn1cc[nH+]c1[C@H](NC(=O)c1cn(CC[NH3+])nn1)C1CC1 ZINC000077379477 177260585 /nfs/dbraw/zinc/26/05/85/177260585.db2.gz KKHITMZSPGBXAB-LLVKDONJSA-N 2 2 289.343 -0.149 50 0 CBAALP CCc1cc(N2CC[NH+](C[C@]3(O)CC[NH2+]C3)CC2)ncn1 ZINC000077438142 544427126 /nfs/dbraw/zinc/42/71/26/544427126.db2.gz CHDVJVUDPLIZIE-HNNXBMFYSA-N 2 2 291.399 -0.115 50 0 CBAALP Nc1nc2c(s1)C[N@H+](C[C@]1(O)C[NH2+]CCOC1)CC2 ZINC000077439820 419468625 /nfs/dbraw/zinc/46/86/25/419468625.db2.gz JFTVIHXTFAMEEM-GFCCVEGCSA-N 2 2 284.385 -0.566 50 0 CBAALP Nc1nc2c(s1)C[N@@H+](C[C@]1(O)C[NH2+]CCOC1)CC2 ZINC000077439820 419468635 /nfs/dbraw/zinc/46/86/35/419468635.db2.gz JFTVIHXTFAMEEM-GFCCVEGCSA-N 2 2 284.385 -0.566 50 0 CBAALP C[NH+]1CCN(C(=O)C[N@@H+]2CCC[C@H](c3nnc[nH]3)C2)CC1 ZINC000367440709 420105587 /nfs/dbraw/zinc/10/55/87/420105587.db2.gz JNKMIHKQTMMCBF-LBPRGKRZSA-N 2 2 292.387 -0.242 50 0 CBAALP C[NH+]1CCN(C(=O)C[N@H+]2CCC[C@H](c3nnc[nH]3)C2)CC1 ZINC000367440709 420105591 /nfs/dbraw/zinc/10/55/91/420105591.db2.gz JNKMIHKQTMMCBF-LBPRGKRZSA-N 2 2 292.387 -0.242 50 0 CBAALP Cn1c[nH+]cc1Cn1cc(O[C@@H]2COC[C@@H]2[NH3+])cn1 ZINC000685943363 545083005 /nfs/dbraw/zinc/08/30/05/545083005.db2.gz VFVVSONMAIVYOI-NWDGAFQWSA-N 2 2 263.301 -0.230 50 0 CBAALP O=C(C[NH+]1Cc2ccccc2C1)N[C@H]1C[NH2+]CC[C@H]1O ZINC000534656046 328339841 /nfs/dbraw/zinc/33/98/41/328339841.db2.gz OMJBASATIWBWGU-UONOGXRCSA-N 2 2 275.352 -0.159 50 0 CBAALP CCOC[C@@H](O)C[NH+]1CCN(C(=O)[C@H]2CCC[N@@H+]2C)CC1 ZINC000330662674 528900976 /nfs/dbraw/zinc/90/09/76/528900976.db2.gz UQKSMHDQOHOSRD-UONOGXRCSA-N 2 2 299.415 -0.378 50 0 CBAALP CCOC[C@@H](O)C[NH+]1CCN(C(=O)[C@H]2CCC[N@H+]2C)CC1 ZINC000330662674 528900977 /nfs/dbraw/zinc/90/09/77/528900977.db2.gz UQKSMHDQOHOSRD-UONOGXRCSA-N 2 2 299.415 -0.378 50 0 CBAALP CCCn1cnnc1CNC(=O)[C@@H]([NH3+])Cc1c[nH+]c[nH]1 ZINC000823031258 790837341 /nfs/dbraw/zinc/83/73/41/790837341.db2.gz AFEBHGAOEMBBCV-JTQLQIEISA-N 2 2 277.332 -0.403 50 0 CBAALP CC(=O)N1CC[N@@H+](C2CC[NH+](C)CC2)C[C@H](O)C1 ZINC000828637895 790883008 /nfs/dbraw/zinc/88/30/08/790883008.db2.gz IZGIMHBJNXFYNI-CYBMUJFWSA-N 2 2 255.362 -0.394 50 0 CBAALP CC(=O)N1CC[N@H+](C2CC[NH+](C)CC2)C[C@H](O)C1 ZINC000828637895 790883011 /nfs/dbraw/zinc/88/30/11/790883011.db2.gz IZGIMHBJNXFYNI-CYBMUJFWSA-N 2 2 255.362 -0.394 50 0 CBAALP Cn1c(C[NH+](C)C)nnc1[C@H]1CCC[N@@H+](C(CO)CO)C1 ZINC000072474254 282150929 /nfs/dbraw/zinc/15/09/29/282150929.db2.gz HHAPGARSYYNRTA-NSHDSACASA-N 2 2 297.403 -0.591 50 0 CBAALP Cn1c(C[NH+](C)C)nnc1[C@H]1CCC[N@H+](C(CO)CO)C1 ZINC000072474254 282150932 /nfs/dbraw/zinc/15/09/32/282150932.db2.gz HHAPGARSYYNRTA-NSHDSACASA-N 2 2 297.403 -0.591 50 0 CBAALP C[NH+](C)C[C@H]1C[C@H](CO)CN(C(=O)Cn2cc[nH+]c2)C1 ZINC000091526582 180179089 /nfs/dbraw/zinc/17/90/89/180179089.db2.gz KWNDPHDMGAJLCV-OLZOCXBDSA-N 2 2 280.372 -0.098 50 0 CBAALP Cc1n[nH]c(C)c1[C@@H]([NH3+])C(=O)NCCC[NH+]1CCOCC1 ZINC000091624551 180209761 /nfs/dbraw/zinc/20/97/61/180209761.db2.gz UDNFBIXZVSCHTK-CYBMUJFWSA-N 2 2 295.387 -0.135 50 0 CBAALP NC(=[NH2+])N1CC[NH+](C[C@@H](O)COc2ccccc2)CC1 ZINC000000323296 351300141 /nfs/dbraw/zinc/30/01/41/351300141.db2.gz GYSWCBIRFLAWSS-GFCCVEGCSA-N 2 2 278.356 -0.063 50 0 CBAALP CN(C)C(=O)N[C@H]1C[C@@H](C(=O)N2CC[NH+](C)CC2)[N@H+](C)C1 ZINC000067723147 351610596 /nfs/dbraw/zinc/61/05/96/351610596.db2.gz FRDUDNRWCDLHAD-RYUDHWBXSA-N 2 2 297.403 -0.896 50 0 CBAALP CN(C)C(=O)N[C@H]1C[C@@H](C(=O)N2CC[NH+](C)CC2)[N@@H+](C)C1 ZINC000067723147 351610602 /nfs/dbraw/zinc/61/06/02/351610602.db2.gz FRDUDNRWCDLHAD-RYUDHWBXSA-N 2 2 297.403 -0.896 50 0 CBAALP C(NC1=[NH+]CCCN1)[C@H]([C@H]1CCOC1)[NH+]1CCOCC1 ZINC000058393007 351558255 /nfs/dbraw/zinc/55/82/55/351558255.db2.gz TXDJLBZOOKHFEN-QWHCGFSZSA-N 2 2 282.388 -0.337 50 0 CBAALP C[NH+](C)CCn1cc(NC(=O)[C@@H]2C[N@H+](C)CCO2)cn1 ZINC000072301652 351646883 /nfs/dbraw/zinc/64/68/83/351646883.db2.gz BGAWBCWTUCOSTD-LBPRGKRZSA-N 2 2 281.360 -0.286 50 0 CBAALP C[NH+](C)CCn1cc(NC(=O)[C@@H]2C[N@@H+](C)CCO2)cn1 ZINC000072301652 351646889 /nfs/dbraw/zinc/64/68/89/351646889.db2.gz BGAWBCWTUCOSTD-LBPRGKRZSA-N 2 2 281.360 -0.286 50 0 CBAALP O=C(NCC[NH+]1CCCC1)[C@H]1[NH2+]CCc2nc[nH]c21 ZINC000072447477 351647100 /nfs/dbraw/zinc/64/71/00/351647100.db2.gz UKGOCTMJEKEZTG-LBPRGKRZSA-N 2 2 263.345 -0.192 50 0 CBAALP C[C@@H]1C[NH+]=C(C(C2=[NH+]C[C@@H](C)N2)C2=[NH+]C[C@@H](C)N2)N1 ZINC000226642669 352253671 /nfs/dbraw/zinc/25/36/71/352253671.db2.gz JZMBRHQYWRTVLL-IWSPIJDZSA-N 3 2 262.361 -0.227 50 0 CBAALP C[C@@H]1CN=C(C(C2=[NH+]C[C@@H](C)N2)C2=[NH+]C[C@@H](C)N2)N1 ZINC000226642669 352253679 /nfs/dbraw/zinc/25/36/79/352253679.db2.gz JZMBRHQYWRTVLL-IWSPIJDZSA-N 2 2 262.361 -0.227 50 0 CBAALP CC(C)(O)C[N@@H+]1CCC[C@H](N2CC[NH2+]CC2=O)C1 ZINC000362825261 373454106 /nfs/dbraw/zinc/45/41/06/373454106.db2.gz GJOKCYIRCSHLDE-NSHDSACASA-N 2 2 255.362 -0.347 50 0 CBAALP CC(C)(O)C[N@H+]1CCC[C@H](N2CC[NH2+]CC2=O)C1 ZINC000362825261 373454117 /nfs/dbraw/zinc/45/41/17/373454117.db2.gz GJOKCYIRCSHLDE-NSHDSACASA-N 2 2 255.362 -0.347 50 0 CBAALP Cc1c[nH+]c(N)nc1N1CC[NH+](CCCO)CC1 ZINC000091651524 135072807 /nfs/dbraw/zinc/07/28/07/135072807.db2.gz FPVSVJKPFFHWTK-UHFFFAOYSA-N 2 2 251.334 -0.128 50 0 CBAALP O=C(NCc1[nH]cc[nH+]1)c1cn(C[C@@H]2CCC[NH2+]C2)nn1 ZINC000065405358 175731087 /nfs/dbraw/zinc/73/10/87/175731087.db2.gz JIVKMLQJEYGIJN-SNVBAGLBSA-N 2 2 289.343 -0.069 50 0 CBAALP O[C@@]1(C[NH2+]Cc2ccc3c(c2)OCO3)C[NH2+]CCOC1 ZINC000077472269 177272627 /nfs/dbraw/zinc/27/26/27/177272627.db2.gz HKKNKYWOCSPFKV-CQSZACIVSA-N 2 2 280.324 -0.144 50 0 CBAALP Cc1cc(N2CCC3(CC2)C(=O)NCC[N@H+]3C)nc(N)[nH+]1 ZINC000067894543 419463034 /nfs/dbraw/zinc/46/30/34/419463034.db2.gz RDOKQUKOPIWOSC-UHFFFAOYSA-N 2 2 290.371 -0.232 50 0 CBAALP Cc1cc(N2CCC3(CC2)C(=O)NCC[N@@H+]3C)nc(N)[nH+]1 ZINC000067894543 419463041 /nfs/dbraw/zinc/46/30/41/419463041.db2.gz RDOKQUKOPIWOSC-UHFFFAOYSA-N 2 2 290.371 -0.232 50 0 CBAALP Cc1n[nH]c(C)c1CC[N@@H+](C)C[C@]1(O)C[NH2+]CCOC1 ZINC000077456200 419470153 /nfs/dbraw/zinc/47/01/53/419470153.db2.gz PICRFBJVGBEGML-CQSZACIVSA-N 2 2 282.388 -0.148 50 0 CBAALP Cc1n[nH]c(C)c1CC[N@H+](C)C[C@]1(O)C[NH2+]CCOC1 ZINC000077456200 419470167 /nfs/dbraw/zinc/47/01/67/419470167.db2.gz PICRFBJVGBEGML-CQSZACIVSA-N 2 2 282.388 -0.148 50 0 CBAALP CC1(C)C[N@H+](CCNC(=O)C2=NO[C@@H](C[NH3+])C2)CCO1 ZINC000852862607 583562953 /nfs/dbraw/zinc/56/29/53/583562953.db2.gz DBPBAUWXHZEHAM-SNVBAGLBSA-N 2 2 284.360 -0.683 50 0 CBAALP CC1(C)C[N@@H+](CCNC(=O)C2=NO[C@@H](C[NH3+])C2)CCO1 ZINC000852862607 583562955 /nfs/dbraw/zinc/56/29/55/583562955.db2.gz DBPBAUWXHZEHAM-SNVBAGLBSA-N 2 2 284.360 -0.683 50 0 CBAALP COCC[N@@H+]1CC[C@H](C[NH+](C)CC(=O)N(C)C)C1 ZINC001529161384 922880070 /nfs/dbraw/zinc/88/00/70/922880070.db2.gz HAEDQBZZUSIRPV-GFCCVEGCSA-N 2 2 257.378 -0.025 50 0 CBAALP COCC[N@H+]1CC[C@H](C[NH+](C)CC(=O)N(C)C)C1 ZINC001529161384 922880079 /nfs/dbraw/zinc/88/00/79/922880079.db2.gz HAEDQBZZUSIRPV-GFCCVEGCSA-N 2 2 257.378 -0.025 50 0 CBAALP COCC[NH+]1CC[C@H](C[N@H+](C)CC(=O)N(C)C)C1 ZINC001529161384 922880089 /nfs/dbraw/zinc/88/00/89/922880089.db2.gz HAEDQBZZUSIRPV-GFCCVEGCSA-N 2 2 257.378 -0.025 50 0 CBAALP COCC[NH+]1CC[C@H](C[N@@H+](C)CC(=O)N(C)C)C1 ZINC001529161384 922880104 /nfs/dbraw/zinc/88/01/04/922880104.db2.gz HAEDQBZZUSIRPV-GFCCVEGCSA-N 2 2 257.378 -0.025 50 0 CBAALP CC[NH+](CC)CCC[NH2+][C@@H]1CS(=O)(=O)C[C@@H]1O ZINC000004129604 351316837 /nfs/dbraw/zinc/31/68/37/351316837.db2.gz JAEFETPFAVEXLA-MNOVXSKESA-N 2 2 264.391 -0.534 50 0 CBAALP CC[NH+](CC)CCC[NH2+][C@H]1CS(=O)(=O)C[C@@H]1O ZINC000004129605 351316892 /nfs/dbraw/zinc/31/68/92/351316892.db2.gz JAEFETPFAVEXLA-QWRGUYRKSA-N 2 2 264.391 -0.534 50 0 CBAALP Cn1c2ccc(C[NH2+]CC[NH2+]CCO)cc2n(C)c1=O ZINC000026481774 351367208 /nfs/dbraw/zinc/36/72/08/351367208.db2.gz FFHCXVYIIFEGHW-UHFFFAOYSA-N 2 2 278.356 -0.452 50 0 CBAALP Cc1nc(CNC(=O)[C@@H]2C[C@@H]([NH3+])C[NH2+]2)nc2c1CCCC2 ZINC000067677843 351609719 /nfs/dbraw/zinc/60/97/19/351609719.db2.gz TYALAZKMHKDNQO-MFKMUULPSA-N 2 2 289.383 -0.031 50 0 CBAALP C[C@@H]1C[NH+](C[C@H](O)C[NH2+]CCn2cccn2)C[C@@H](C)O1 ZINC000072254030 351645211 /nfs/dbraw/zinc/64/52/11/351645211.db2.gz LWTSVNIDTUGSTA-MGPQQGTHSA-N 2 2 282.388 -0.057 50 0 CBAALP C[NH+](C)CCn1cc(NC(=O)[C@H]2C[N@H+](C)CCO2)cn1 ZINC000072301653 351646979 /nfs/dbraw/zinc/64/69/79/351646979.db2.gz BGAWBCWTUCOSTD-GFCCVEGCSA-N 2 2 281.360 -0.286 50 0 CBAALP C[NH+](C)CCn1cc(NC(=O)[C@H]2C[N@@H+](C)CCO2)cn1 ZINC000072301653 351646982 /nfs/dbraw/zinc/64/69/82/351646982.db2.gz BGAWBCWTUCOSTD-GFCCVEGCSA-N 2 2 281.360 -0.286 50 0 CBAALP CN1CC[NH+]=C1C(C1=[NH+]CCN1C)C1=[NH+]CCN1C ZINC000068604445 351620760 /nfs/dbraw/zinc/62/07/60/351620760.db2.gz OIAVEQASHHZIOS-UHFFFAOYSA-N 3 2 262.361 -0.366 50 0 CBAALP OCCC[N@@H+]1CCN(c2[nH+]cnc3[nH]ccc32)C[C@H](O)C1 ZINC000225338323 352247525 /nfs/dbraw/zinc/24/75/25/352247525.db2.gz IRGPKJFPYXLUKX-LLVKDONJSA-N 2 2 291.355 -0.177 50 0 CBAALP OCCC[N@H+]1CCN(c2[nH+]cnc3[nH]ccc32)C[C@H](O)C1 ZINC000225338323 352247529 /nfs/dbraw/zinc/24/75/29/352247529.db2.gz IRGPKJFPYXLUKX-LLVKDONJSA-N 2 2 291.355 -0.177 50 0 CBAALP Cc1[nH+]c[nH]c1CN1CC[NH2+][C@@H]2CS(=O)(=O)C[C@H]21 ZINC000248012465 352350658 /nfs/dbraw/zinc/35/06/58/352350658.db2.gz GKJKIBYCWYDALC-GHMZBOCLSA-N 2 2 270.358 -0.711 50 0 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