smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(C)NC(=O)C[N@@H+]1CCCN(c2ncnc3c2C[NH+](C)CC3)CC1 ZINC000065496894 201154076 /nfs/dbraw/zinc/15/40/76/201154076.db2.gz LEZZNLKJGLEWTD-UHFFFAOYSA-N 2 2 346.479 0.501 50 0 ECAALP CC(C)NC(=O)C[N@H+]1CCCN(c2ncnc3c2C[NH+](C)CC3)CC1 ZINC000065496894 201154080 /nfs/dbraw/zinc/15/40/80/201154080.db2.gz LEZZNLKJGLEWTD-UHFFFAOYSA-N 2 2 346.479 0.501 50 0 ECAALP CC(C)NC(=O)C[NH+]1CCCN(c2ncnc3c2C[N@H+](C)CC3)CC1 ZINC000065496894 201154084 /nfs/dbraw/zinc/15/40/84/201154084.db2.gz LEZZNLKJGLEWTD-UHFFFAOYSA-N 2 2 346.479 0.501 50 0 ECAALP CC(C)NC(=O)C[NH+]1CCCN(c2ncnc3c2C[N@@H+](C)CC3)CC1 ZINC000065496894 201154089 /nfs/dbraw/zinc/15/40/89/201154089.db2.gz LEZZNLKJGLEWTD-UHFFFAOYSA-N 2 2 346.479 0.501 50 0 ECAALP CC(C)[N@@H+]1CCNC(=O)[C@@H]1CC(=O)NCCc1c[nH+]c2ccccn12 ZINC000072146574 203171590 /nfs/dbraw/zinc/17/15/90/203171590.db2.gz MOIXTUCWXBRPTN-HNNXBMFYSA-N 2 2 343.431 0.592 50 0 ECAALP CC(C)[N@H+]1CCNC(=O)[C@@H]1CC(=O)NCCc1c[nH+]c2ccccn12 ZINC000072146574 203171593 /nfs/dbraw/zinc/17/15/93/203171593.db2.gz MOIXTUCWXBRPTN-HNNXBMFYSA-N 2 2 343.431 0.592 50 0 ECAALP O=C(C[N@H+]1CCC[C@H](O)C1)N1CCC[NH+](Cc2cccnc2)CC1 ZINC000072481654 203233294 /nfs/dbraw/zinc/23/32/94/203233294.db2.gz FGYXRUDKNKWOKQ-KRWDZBQOSA-N 2 2 332.448 0.573 50 0 ECAALP O=C(C[N@@H+]1CCC[C@H](O)C1)N1CCC[NH+](Cc2cccnc2)CC1 ZINC000072481654 203233297 /nfs/dbraw/zinc/23/32/97/203233297.db2.gz FGYXRUDKNKWOKQ-KRWDZBQOSA-N 2 2 332.448 0.573 50 0 ECAALP O=C(C[NH+]1CCC[C@H](O)C1)N1CCC[N@H+](Cc2cccnc2)CC1 ZINC000072481654 203233300 /nfs/dbraw/zinc/23/33/00/203233300.db2.gz FGYXRUDKNKWOKQ-KRWDZBQOSA-N 2 2 332.448 0.573 50 0 ECAALP O=C(C[NH+]1CCC[C@H](O)C1)N1CCC[N@@H+](Cc2cccnc2)CC1 ZINC000072481654 203233304 /nfs/dbraw/zinc/23/33/04/203233304.db2.gz FGYXRUDKNKWOKQ-KRWDZBQOSA-N 2 2 332.448 0.573 50 0 ECAALP CC(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)NC1CC[NH+](C2CCCC2)CC1 ZINC000299784310 258091613 /nfs/dbraw/zinc/09/16/13/258091613.db2.gz OWMPIKMWCRYBKT-KRWDZBQOSA-N 2 2 347.463 0.980 50 0 ECAALP CC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)NC1CC[NH+](C2CCCC2)CC1 ZINC000299784310 258091614 /nfs/dbraw/zinc/09/16/14/258091614.db2.gz OWMPIKMWCRYBKT-KRWDZBQOSA-N 2 2 347.463 0.980 50 0 ECAALP C[NH+](C)CC(C)(C)C[NH2+]CC(=O)Nc1cccc(S(N)(=O)=O)c1 ZINC000006023068 435994885 /nfs/dbraw/zinc/99/48/85/435994885.db2.gz DCYQGAIUCUXGJE-UHFFFAOYSA-N 2 2 342.465 0.450 50 0 ECAALP CC[NH+](CC)CCn1ncc(N2CC[NH+](C)CC2)c(Cl)c1=O ZINC000005952405 435993723 /nfs/dbraw/zinc/99/37/23/435993723.db2.gz UVQKZSIWFUYKHM-UHFFFAOYSA-N 2 2 327.860 0.990 50 0 ECAALP C[NH2+]CCNC(=O)C1([N@H+]2C[C@@H](C)O[C@@H](C)C2)Cc2ccccc2C1 ZINC000072165467 436034668 /nfs/dbraw/zinc/03/46/68/436034668.db2.gz OHCIQNJPOXNMHM-GASCZTMLSA-N 2 2 331.460 0.969 50 0 ECAALP C[NH2+]CCNC(=O)C1([N@@H+]2C[C@@H](C)O[C@@H](C)C2)Cc2ccccc2C1 ZINC000072165467 436034674 /nfs/dbraw/zinc/03/46/74/436034674.db2.gz OHCIQNJPOXNMHM-GASCZTMLSA-N 2 2 331.460 0.969 50 0 ECAALP [NH3+][C@@H](Cc1c[nH+]c[nH]1)C(=O)NCCc1cc(N2CCCC2)ncn1 ZINC000072468221 436044722 /nfs/dbraw/zinc/04/47/22/436044722.db2.gz BEKUEBHNCZEQSM-AWEZNQCLSA-N 2 2 329.408 0.029 50 0 ECAALP CCn1c(Cn2cc[nH+]c2C)nnc1C1CC[NH+](CC(=O)NC)CC1 ZINC000091304782 436448568 /nfs/dbraw/zinc/44/85/68/436448568.db2.gz UBPXUSBWDURTIK-UHFFFAOYSA-N 2 2 345.451 0.777 50 0 ECAALP COC(=O)[C@@]12CN(CC(C)(C)[NH+]3CCOCC3)C[C@@H]1C[N@H+](C)C2 ZINC000063871656 436647384 /nfs/dbraw/zinc/64/73/84/436647384.db2.gz LOPYOYOILJWCML-YOEHRIQHSA-N 2 2 325.453 0.134 50 0 ECAALP COC(=O)[C@@]12CN(CC(C)(C)[NH+]3CCOCC3)C[C@@H]1C[N@@H+](C)C2 ZINC000063871656 436647385 /nfs/dbraw/zinc/64/73/85/436647385.db2.gz LOPYOYOILJWCML-YOEHRIQHSA-N 2 2 325.453 0.134 50 0 ECAALP O=C(N[C@@H]1CCC[N@H+](Cc2c(F)cccc2F)C1)[C@@H]1C[C@@H](O)C[NH2+]1 ZINC000238013047 436753207 /nfs/dbraw/zinc/75/32/07/436753207.db2.gz GUXQUPXYVULWHA-HSMVNMDESA-N 2 2 339.386 0.768 50 0 ECAALP O=C(N[C@@H]1CCC[N@@H+](Cc2c(F)cccc2F)C1)[C@@H]1C[C@@H](O)C[NH2+]1 ZINC000238013047 436753210 /nfs/dbraw/zinc/75/32/10/436753210.db2.gz GUXQUPXYVULWHA-HSMVNMDESA-N 2 2 339.386 0.768 50 0 ECAALP Cc1nc(CN2CCN(c3cc([C@H]4C[C@@H]([NH3+])C4)[nH+]c(N)n3)CC2)no1 ZINC000252537287 436838182 /nfs/dbraw/zinc/83/81/82/436838182.db2.gz KXCHXNMXNZJJSP-TXEJJXNPSA-N 2 2 344.423 0.277 50 0 ECAALP C[N@@H+]1CCC[C@@H]1C(=O)N1CC[NH+](CCC(=O)OC(C)(C)C)CC1 ZINC000162697959 436909845 /nfs/dbraw/zinc/90/98/45/436909845.db2.gz OLPJWCXNFVWSHM-CQSZACIVSA-N 2 2 325.453 0.957 50 0 ECAALP C[N@H+]1CCC[C@@H]1C(=O)N1CC[NH+](CCC(=O)OC(C)(C)C)CC1 ZINC000162697959 436909847 /nfs/dbraw/zinc/90/98/47/436909847.db2.gz OLPJWCXNFVWSHM-CQSZACIVSA-N 2 2 325.453 0.957 50 0 ECAALP Cc1cc(-n2cc[nH+]c2)ccc1C[N@@H+]1CCN2C(=O)C(=O)NC[C@@H]2C1 ZINC000192074945 437664924 /nfs/dbraw/zinc/66/49/24/437664924.db2.gz CSWQXJNIHJFKFI-MRXNPFEDSA-N 2 2 339.399 0.323 50 0 ECAALP Cc1cc(-n2cc[nH+]c2)ccc1C[N@H+]1CCN2C(=O)C(=O)NC[C@@H]2C1 ZINC000192074945 437664927 /nfs/dbraw/zinc/66/49/27/437664927.db2.gz CSWQXJNIHJFKFI-MRXNPFEDSA-N 2 2 339.399 0.323 50 0 ECAALP C[C@H]1C[N@H+](C)[C@@H](C)CN1C(=O)c1cccn1CC[NH+]1CCOCC1 ZINC000864058818 590053294 /nfs/dbraw/zinc/05/32/94/590053294.db2.gz VVVQJOTYDQDIGH-HOTGVXAUSA-N 2 2 334.464 0.985 50 0 ECAALP C[C@H]1C[N@@H+](C)[C@@H](C)CN1C(=O)c1cccn1CC[NH+]1CCOCC1 ZINC000864058818 590053296 /nfs/dbraw/zinc/05/32/96/590053296.db2.gz VVVQJOTYDQDIGH-HOTGVXAUSA-N 2 2 334.464 0.985 50 0 ECAALP Cc1ccc(NC(=O)[C@H]2CC(=O)NC(N3CC[NH+](C)CC3)=[NH+]2)cc1C ZINC000019727872 202016177 /nfs/dbraw/zinc/01/61/77/202016177.db2.gz PBDPKXZIMMQJDC-OAHLLOKOSA-N 2 2 343.431 0.734 50 0 ECAALP O=C(N[C@@H]1CCC[N@H+](Cc2c(F)cccc2F)C1)[C@H]1C[C@H](O)C[NH2+]1 ZINC000299748302 201355237 /nfs/dbraw/zinc/35/52/37/201355237.db2.gz GUXQUPXYVULWHA-BFQNTYOBSA-N 2 2 339.386 0.768 50 0 ECAALP O=C(N[C@@H]1CCC[N@@H+](Cc2c(F)cccc2F)C1)[C@H]1C[C@H](O)C[NH2+]1 ZINC000299748302 201355241 /nfs/dbraw/zinc/35/52/41/201355241.db2.gz GUXQUPXYVULWHA-BFQNTYOBSA-N 2 2 339.386 0.768 50 0 ECAALP Cc1cc[nH+]c(NC[C@H]2CC[N@H+](CC(=O)N3CCNC(=O)C3)C2)c1 ZINC000097200724 201382374 /nfs/dbraw/zinc/38/23/74/201382374.db2.gz XHQWTOBDDHBQNR-CQSZACIVSA-N 2 2 331.420 0.082 50 0 ECAALP Cc1cc[nH+]c(NC[C@H]2CC[N@@H+](CC(=O)N3CCNC(=O)C3)C2)c1 ZINC000097200724 201382375 /nfs/dbraw/zinc/38/23/75/201382375.db2.gz XHQWTOBDDHBQNR-CQSZACIVSA-N 2 2 331.420 0.082 50 0 ECAALP COc1ccccc1C[N@@H+]1CCNC(=O)[C@H]1CC(=O)NCC[NH+](C)C ZINC000072149675 203172130 /nfs/dbraw/zinc/17/21/30/203172130.db2.gz QKOHTKSXRSOCPE-OAHLLOKOSA-N 2 2 348.447 0.064 50 0 ECAALP COc1ccccc1C[N@H+]1CCNC(=O)[C@H]1CC(=O)NCC[NH+](C)C ZINC000072149675 203172134 /nfs/dbraw/zinc/17/21/34/203172134.db2.gz QKOHTKSXRSOCPE-OAHLLOKOSA-N 2 2 348.447 0.064 50 0 ECAALP CN(C)c1nc(N2CCC(O)CC2)c2c([nH+]1)CCN(CC(C)(C)[NH3+])C2 ZINC000072164288 203176996 /nfs/dbraw/zinc/17/69/96/203176996.db2.gz FMGKOGAHUTXPFQ-UHFFFAOYSA-N 2 2 348.495 0.599 50 0 ECAALP O=c1[nH]c2ccccc2n1C1CC[NH+](C[C@@]2(O)C[NH2+]CCOC2)CC1 ZINC000077357547 203383937 /nfs/dbraw/zinc/38/39/37/203383937.db2.gz ANYXBISJSCONCP-SFHVURJKSA-N 2 2 346.431 0.317 50 0 ECAALP CC(C)CN(C)c1nc(N2CC[NH2+][C@H]3CS(=O)(=O)C[C@H]32)cc[nH+]1 ZINC000077438065 203388690 /nfs/dbraw/zinc/38/86/90/203388690.db2.gz GAMADVYNNQPBJP-QWHCGFSZSA-N 2 2 339.465 0.144 50 0 ECAALP CC[NH+]1CCN(C(=O)[C@@H](C)[NH2+]C[C@H]2CCCN2c2cccnn2)CC1 ZINC000072276703 436038590 /nfs/dbraw/zinc/03/85/90/436038590.db2.gz OAZPWNYNSTYAKG-HZPDHXFCSA-N 2 2 346.479 0.588 50 0 ECAALP CN1N=C(C(=O)N[C@H]2CCC[N@@H+](C3CC[NH+](C)CC3)C2)CCC1=O ZINC000012075607 436047196 /nfs/dbraw/zinc/04/71/96/436047196.db2.gz HQUACAGUKXQZJK-ZDUSSCGKSA-N 2 2 335.452 0.269 50 0 ECAALP CN1N=C(C(=O)N[C@H]2CCC[N@H+](C3CC[NH+](C)CC3)C2)CCC1=O ZINC000012075607 436047203 /nfs/dbraw/zinc/04/72/03/436047203.db2.gz HQUACAGUKXQZJK-ZDUSSCGKSA-N 2 2 335.452 0.269 50 0 ECAALP CCn1cc[nH+]c1CN(C)C(=O)C[C@H]1C(=O)NCC[N@@H+]1C1CCCC1 ZINC000012431348 436051423 /nfs/dbraw/zinc/05/14/23/436051423.db2.gz UMPMVNYQAZGTEQ-HNNXBMFYSA-N 2 2 347.463 0.995 50 0 ECAALP CCn1cc[nH+]c1CN(C)C(=O)C[C@H]1C(=O)NCC[N@H+]1C1CCCC1 ZINC000012431348 436051429 /nfs/dbraw/zinc/05/14/29/436051429.db2.gz UMPMVNYQAZGTEQ-HNNXBMFYSA-N 2 2 347.463 0.995 50 0 ECAALP CCN(CC[NH+](CC)CC)C(=O)Cn1nnnc1C[N@H+](C)C(C)C ZINC000015065057 436075496 /nfs/dbraw/zinc/07/54/96/436075496.db2.gz QGLZNFQDPHNNOV-UHFFFAOYSA-N 2 2 339.488 0.704 50 0 ECAALP CCN(CC[NH+](CC)CC)C(=O)Cn1nnnc1C[N@@H+](C)C(C)C ZINC000015065057 436075502 /nfs/dbraw/zinc/07/55/02/436075502.db2.gz QGLZNFQDPHNNOV-UHFFFAOYSA-N 2 2 339.488 0.704 50 0 ECAALP C[NH2+][C@@H](C)C(=O)N1CCC2(CCC(=O)N(CCc3c[nH+]c[nH]3)C2)CC1 ZINC000091536424 436451775 /nfs/dbraw/zinc/45/17/75/436451775.db2.gz HGCUTDFLUDABQR-AWEZNQCLSA-N 2 2 347.463 0.791 50 0 ECAALP C[NH2+][C@@H](C)C(=O)N1CCC2(CCC(=O)N(CCc3c[nH]c[nH+]3)C2)CC1 ZINC000091536424 436451779 /nfs/dbraw/zinc/45/17/79/436451779.db2.gz HGCUTDFLUDABQR-AWEZNQCLSA-N 2 2 347.463 0.791 50 0 ECAALP OC[C@H]1C[N@H+](Cc2ccc3c(c2)OCO3)C[C@H]1C[NH+]1CCOCC1 ZINC000091998072 436464449 /nfs/dbraw/zinc/46/44/49/436464449.db2.gz VWANLFQVVOCGQT-HZPDHXFCSA-N 2 2 334.416 0.788 50 0 ECAALP OC[C@H]1C[N@@H+](Cc2ccc3c(c2)OCO3)C[C@H]1C[NH+]1CCOCC1 ZINC000091998072 436464450 /nfs/dbraw/zinc/46/44/50/436464450.db2.gz VWANLFQVVOCGQT-HZPDHXFCSA-N 2 2 334.416 0.788 50 0 ECAALP CN(C)c1cc(N2C[C@H](CO)[C@H](C[NH+]3CCC(CO)CC3)C2)nc[nH+]1 ZINC000095366102 436491932 /nfs/dbraw/zinc/49/19/32/436491932.db2.gz KKNPWSUVINSPQR-HZPDHXFCSA-N 2 2 349.479 0.292 50 0 ECAALP CN(C)c1cc(N2C[C@H](CO)[C@H](C[NH+]3CCC(CO)CC3)C2)[nH+]cn1 ZINC000095366102 436491937 /nfs/dbraw/zinc/49/19/37/436491937.db2.gz KKNPWSUVINSPQR-HZPDHXFCSA-N 2 2 349.479 0.292 50 0 ECAALP C[C@H](O)C[NH+]1CCC(CN(C)C(=O)NCC[NH+]2CCOCC2)CC1 ZINC000095461024 436493339 /nfs/dbraw/zinc/49/33/39/436493339.db2.gz UTFKZKOVSMIALO-HNNXBMFYSA-N 2 2 342.484 0.053 50 0 ECAALP O=C(C[N@@H+]1CC[C@@H](CNc2cccc[nH+]2)C1)N[C@H]1CCCCNC1=O ZINC000253369970 436839984 /nfs/dbraw/zinc/83/99/84/436839984.db2.gz KQEWKXXVRSLBNF-GJZGRUSLSA-N 2 2 345.447 0.600 50 0 ECAALP O=C(C[N@H+]1CC[C@@H](CNc2cccc[nH+]2)C1)N[C@H]1CCCCNC1=O ZINC000253369970 436839988 /nfs/dbraw/zinc/83/99/88/436839988.db2.gz KQEWKXXVRSLBNF-GJZGRUSLSA-N 2 2 345.447 0.600 50 0 ECAALP C[C@@H](C(=O)N1CCC(OCCC[NH+](C)C)CC1)[NH+]1CCOCC1 ZINC000360883969 437651263 /nfs/dbraw/zinc/65/12/63/437651263.db2.gz PYKUTSKKPZYRTC-HNNXBMFYSA-N 2 2 327.469 0.666 50 0 ECAALP Cc1[nH+]c(CNc2cc([C@@H]3CCOC3)[nH+]c(NCCO)n2)n(C)c1C ZINC000426493918 438063267 /nfs/dbraw/zinc/06/32/67/438063267.db2.gz DGBAZXPLVGCUQM-CYBMUJFWSA-N 2 2 346.435 0.191 50 0 ECAALP OC1CN(c2nc(NCC[NH+]3CCCCC3)cc([C@H]3CCOC3)[nH+]2)C1 ZINC000426707298 438070766 /nfs/dbraw/zinc/07/07/66/438070766.db2.gz YFINVBGJADVMOL-AWEZNQCLSA-N 2 2 347.463 1.059 50 0 ECAALP CC[NH+]1CCN(C2=[NH+][C@H](C(=O)Nc3ccccc3)CC(=O)N2)CC1 ZINC000019727878 202016788 /nfs/dbraw/zinc/01/67/88/202016788.db2.gz OQQQJGSVENNZNU-AWEZNQCLSA-N 2 2 329.404 0.507 50 0 ECAALP Cn1c(C[N@@H+]2CC[C@H](CNc3cccc[nH+]3)C2)cc(=O)n(C)c1=O ZINC000097200617 201382006 /nfs/dbraw/zinc/38/20/06/201382006.db2.gz QWBBUPMKMSGZNG-CYBMUJFWSA-N 2 2 329.404 0.413 50 0 ECAALP Cn1c(C[N@H+]2CC[C@H](CNc3cccc[nH+]3)C2)cc(=O)n(C)c1=O ZINC000097200617 201382009 /nfs/dbraw/zinc/38/20/09/201382009.db2.gz QWBBUPMKMSGZNG-CYBMUJFWSA-N 2 2 329.404 0.413 50 0 ECAALP O=C(CC[N@@H+]1CCn2ccnc2C1)N1CCN(c2cccc[nH+]2)CC1 ZINC000097201120 201382334 /nfs/dbraw/zinc/38/23/34/201382334.db2.gz WEGWSPMGEVXCFM-UHFFFAOYSA-N 2 2 340.431 0.833 50 0 ECAALP O=C(CC[N@H+]1CCn2ccnc2C1)N1CCN(c2cccc[nH+]2)CC1 ZINC000097201120 201382336 /nfs/dbraw/zinc/38/23/36/201382336.db2.gz WEGWSPMGEVXCFM-UHFFFAOYSA-N 2 2 340.431 0.833 50 0 ECAALP CCc1[nH+]ccn1CC[NH+]1CCN(S(=O)(=O)N2CCCC2)CC1 ZINC000244715818 243063421 /nfs/dbraw/zinc/06/34/21/243063421.db2.gz LCXCUWLIJKERNC-UHFFFAOYSA-N 2 2 341.481 0.404 50 0 ECAALP CCc1[nH]c([C@H]2C[N@H+](C)C[C@@H]2C(=O)N2CCN(C)C(=O)C2)c(C)[nH+]1 ZINC000071765089 203110071 /nfs/dbraw/zinc/11/00/71/203110071.db2.gz JAAQRNAMGWNFCL-STQMWFEESA-N 2 2 333.436 0.226 50 0 ECAALP CCc1[nH]c([C@H]2C[N@@H+](C)C[C@@H]2C(=O)N2CCN(C)C(=O)C2)c(C)[nH+]1 ZINC000071765089 203110074 /nfs/dbraw/zinc/11/00/74/203110074.db2.gz JAAQRNAMGWNFCL-STQMWFEESA-N 2 2 333.436 0.226 50 0 ECAALP CC(=O)N1CC[NH+](CCNC(=O)c2cccc(C[NH+](C)C)c2)CC1 ZINC000072294935 203196738 /nfs/dbraw/zinc/19/67/38/203196738.db2.gz UKZFOMNDDRXCFA-UHFFFAOYSA-N 2 2 332.448 0.642 50 0 ECAALP COc1ccccc1COC[C@H](O)C[NH2+]CCC[NH+]1CCOCC1 ZINC000083980379 436376929 /nfs/dbraw/zinc/37/69/29/436376929.db2.gz IUKXRMAYHMSEAS-QGZVFWFLSA-N 2 2 338.448 0.885 50 0 ECAALP Cc1ccccc1C[NH+]1CCN(C(=O)C[N@@H+]2CC[C@@H](C(N)=O)C2)CC1 ZINC000048041506 436439499 /nfs/dbraw/zinc/43/94/99/436439499.db2.gz WMDGTGIEHMPBMX-QGZVFWFLSA-N 2 2 344.459 0.446 50 0 ECAALP Cc1ccccc1C[NH+]1CCN(C(=O)C[N@H+]2CC[C@@H](C(N)=O)C2)CC1 ZINC000048041506 436439503 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608913783 /nfs/dbraw/zinc/91/37/83/608913783.db2.gz UASVCVNXQGJILV-UHFFFAOYSA-N 2 2 331.424 0.222 50 0 ECAALP O=C(NCc1ccccn1)[C@@H]1CCC[N@@H+](C2CC[NH+](CCO)CC2)C1 ZINC000071415572 203094723 /nfs/dbraw/zinc/09/47/23/203094723.db2.gz UQPMHXYTHSYXLO-MRXNPFEDSA-N 2 2 346.475 0.867 50 0 ECAALP O=C(NCc1ccccn1)[C@@H]1CCC[N@H+](C2CC[NH+](CCO)CC2)C1 ZINC000071415572 203094727 /nfs/dbraw/zinc/09/47/27/203094727.db2.gz UQPMHXYTHSYXLO-MRXNPFEDSA-N 2 2 346.475 0.867 50 0 ECAALP COc1ccc(C[N@@H+]2CC[C@@H]([NH3+])[C@@H](OC)C2)cc1Cn1cncn1 ZINC000071750897 203108014 /nfs/dbraw/zinc/10/80/14/203108014.db2.gz TYTVKWLQTGVPNS-WBVHZDCISA-N 2 2 331.420 0.883 50 0 ECAALP COc1ccc(C[N@H+]2CC[C@@H]([NH3+])[C@@H](OC)C2)cc1Cn1cncn1 ZINC000071750897 203108016 /nfs/dbraw/zinc/10/80/16/203108016.db2.gz TYTVKWLQTGVPNS-WBVHZDCISA-N 2 2 331.420 0.883 50 0 ECAALP CCc1[nH+]c(C)ccc1OCC(=O)N1CC[NH2+]C[C@H]1C(=O)NC1CC1 ZINC000072164880 203177790 /nfs/dbraw/zinc/17/77/90/203177790.db2.gz KLAACIGJYMACNE-HNNXBMFYSA-N 2 2 346.431 0.410 50 0 ECAALP CN1CC[NH+](CC2(CNC(=O)C3(Cn4cc[nH+]c4)CC3)CC2)CC1 ZINC000299797757 258101894 /nfs/dbraw/zinc/10/18/94/258101894.db2.gz SNLLJRFDBLJFNA-UHFFFAOYSA-N 2 2 331.464 0.807 50 0 ECAALP C[NH+]1CCN(CC2(CNC(=O)C3(Cn4cc[nH+]c4)CC3)CC2)CC1 ZINC000299797757 258101896 /nfs/dbraw/zinc/10/18/96/258101896.db2.gz SNLLJRFDBLJFNA-UHFFFAOYSA-N 2 2 331.464 0.807 50 0 ECAALP Cc1c(C)n(CC[NH+](C)C)c2ncn(CC[NH+]3CCOCC3)c(=N)c12 ZINC000006669240 436003122 /nfs/dbraw/zinc/00/31/22/436003122.db2.gz SLTDZDPDSJLDCW-UHFFFAOYSA-N 2 2 346.479 0.828 50 0 ECAALP O=C(C[C@@H]1COCC[NH2+]1)N1CC[NH+](CCOc2ccccc2)CC1 ZINC000091746528 436458905 /nfs/dbraw/zinc/45/89/05/436458905.db2.gz MHFWPANDLXJKQZ-MRXNPFEDSA-N 2 2 333.432 0.588 50 0 ECAALP C[N@@H+]1CCN(c2cc(N)[nH+]cn2)C[C@@]12CCC(=O)N(CC1CC1)CC2 ZINC000095387198 436494983 /nfs/dbraw/zinc/49/49/83/436494983.db2.gz XXSCRKKBLRYCCR-SFHVURJKSA-N 2 2 344.463 0.972 50 0 ECAALP C[N@H+]1CCN(c2cc(N)[nH+]cn2)C[C@@]12CCC(=O)N(CC1CC1)CC2 ZINC000095387198 436494985 /nfs/dbraw/zinc/49/49/85/436494985.db2.gz XXSCRKKBLRYCCR-SFHVURJKSA-N 2 2 344.463 0.972 50 0 ECAALP CNC(=O)NC(=O)C[NH2+][C@@H](CC[N@H+](C)CCOC)c1ccccc1 ZINC000095462589 436496601 /nfs/dbraw/zinc/49/66/01/436496601.db2.gz YFKRKVPWHGEMOV-HNNXBMFYSA-N 2 2 336.436 0.741 50 0 ECAALP CNC(=O)NC(=O)C[NH2+][C@@H](CC[N@@H+](C)CCOC)c1ccccc1 ZINC000095462589 436496604 /nfs/dbraw/zinc/49/66/04/436496604.db2.gz YFKRKVPWHGEMOV-HNNXBMFYSA-N 2 2 336.436 0.741 50 0 ECAALP O=C(CC[NH+]1CCOCC1)N1CC[N@H+](Cc2ccccc2)C[C@H](O)C1 ZINC000095506368 436497437 /nfs/dbraw/zinc/49/74/37/436497437.db2.gz JELZZPYZZVBGSX-SFHVURJKSA-N 2 2 347.459 0.414 50 0 ECAALP O=C(CC[NH+]1CCOCC1)N1CC[N@@H+](Cc2ccccc2)C[C@H](O)C1 ZINC000095506368 436497439 /nfs/dbraw/zinc/49/74/39/436497439.db2.gz JELZZPYZZVBGSX-SFHVURJKSA-N 2 2 347.459 0.414 50 0 ECAALP Cc1cc(C)c(NC(=O)N2C[C@H](O)[C@@H]([NH+]3CCOCC3)C2)c(C)[nH+]1 ZINC000095530262 436499858 /nfs/dbraw/zinc/49/98/58/436499858.db2.gz PJROXUXRXZUSTE-GJZGRUSLSA-N 2 2 334.420 0.916 50 0 ECAALP C[C@@H]1C[N@@H+](C[C@@H]2CCCN2S(=O)(=O)CC[NH+](C)C)C[C@H](C)O1 ZINC000096008990 436503924 /nfs/dbraw/zinc/50/39/24/436503924.db2.gz VCCJTPDLBIAGIS-ZNMIVQPWSA-N 2 2 333.498 0.451 50 0 ECAALP C[C@@H]1C[N@H+](C[C@@H]2CCCN2S(=O)(=O)CC[NH+](C)C)C[C@H](C)O1 ZINC000096008990 436503927 /nfs/dbraw/zinc/50/39/27/436503927.db2.gz VCCJTPDLBIAGIS-ZNMIVQPWSA-N 2 2 333.498 0.451 50 0 ECAALP COc1ccccc1[C@H](NC(=O)[C@@H]1C[NH2+]CCO1)c1[nH+]ccn1C ZINC000237278690 436728721 /nfs/dbraw/zinc/72/87/21/436728721.db2.gz BFHWYTOURKDAHT-GJZGRUSLSA-N 2 2 330.388 0.623 50 0 ECAALP CCNC(=O)NC(=O)C[N@@H+]1CCCN(c2[nH]c3ccccc3[nH+]2)CC1 ZINC000068453455 436745355 /nfs/dbraw/zinc/74/53/55/436745355.db2.gz UONRAYNSZOHLNR-UHFFFAOYSA-N 2 2 344.419 0.921 50 0 ECAALP CCNC(=O)NC(=O)C[N@H+]1CCCN(c2[nH]c3ccccc3[nH+]2)CC1 ZINC000068453455 436745357 /nfs/dbraw/zinc/74/53/57/436745357.db2.gz UONRAYNSZOHLNR-UHFFFAOYSA-N 2 2 344.419 0.921 50 0 ECAALP CN1CCN(S(=O)(=O)CCC[NH+]2CCOCC2)c2c[nH+]ccc21 ZINC000272584169 436718665 /nfs/dbraw/zinc/71/86/65/436718665.db2.gz VMRSFQATSJQUGC-UHFFFAOYSA-N 2 2 340.449 0.390 50 0 ECAALP C[NH+]1CCN(C(=O)[C@H]2CCCN(C(=O)[C@H]([NH3+])c3ccccc3)C2)CC1 ZINC000253426070 436846604 /nfs/dbraw/zinc/84/66/04/436846604.db2.gz HBRYAKJHXGIQMP-DLBZAZTESA-N 2 2 344.459 0.699 50 0 ECAALP Cc1c[nH]c(CN(C)c2cc([C@H]3CCOC3)[nH+]c(NCCO)n2)[nH+]1 ZINC000426622924 438068907 /nfs/dbraw/zinc/06/89/07/438068907.db2.gz KSIAMUCHYQQZRG-LBPRGKRZSA-N 2 2 332.408 1.053 50 0 ECAALP CNS(=O)(=O)c1ccc(C[NH+]2CCN([C@H]3CC[NH2+]C3)CC2)cc1 ZINC000216527835 536315261 /nfs/dbraw/zinc/31/52/61/536315261.db2.gz DYXKHOBCOAFLGQ-HNNXBMFYSA-N 2 2 338.477 0.074 50 0 ECAALP COCC[N@@H+]1CC[C@@H](C(=O)N2CC[NH+](Cc3cccnc3)CC2)C1 ZINC000097474975 545731716 /nfs/dbraw/zinc/73/17/16/545731716.db2.gz QNZFWIQXEPONBC-QGZVFWFLSA-N 2 2 332.448 0.694 50 0 ECAALP COCC[N@H+]1CC[C@@H](C(=O)N2CC[NH+](Cc3cccnc3)CC2)C1 ZINC000097474975 545731725 /nfs/dbraw/zinc/73/17/25/545731725.db2.gz QNZFWIQXEPONBC-QGZVFWFLSA-N 2 2 332.448 0.694 50 0 ECAALP COc1cc(C[NH2+][C@H](C)Cn2cc[nH+]c2)cc(OC)c1OCC(N)=O ZINC000030909887 202200193 /nfs/dbraw/zinc/20/01/93/202200193.db2.gz WMOMSMBBTUYRLX-GFCCVEGCSA-N 2 2 348.403 0.943 50 0 ECAALP Cc1nn(C)c(N2CCOCC2)c1C[NH2+]C[C@H](O)C[NH+]1CCCC1 ZINC000058405350 201141750 /nfs/dbraw/zinc/14/17/50/201141750.db2.gz IOQUYDRXJUEMOK-HNNXBMFYSA-N 2 2 337.468 0.111 50 0 ECAALP Cc1ccc2[nH+]c(CN3CCC[N@@H+]([C@H]4COC[C@@H]4O)CC3)cn2c1 ZINC000244872979 243092117 /nfs/dbraw/zinc/09/21/17/243092117.db2.gz WHXFVFZNHFUZKN-IRXDYDNUSA-N 2 2 330.432 0.910 50 0 ECAALP Cc1ccc2[nH+]c(CN3CCC[N@H+]([C@H]4COC[C@@H]4O)CC3)cn2c1 ZINC000244872979 243092123 /nfs/dbraw/zinc/09/21/23/243092123.db2.gz WHXFVFZNHFUZKN-IRXDYDNUSA-N 2 2 330.432 0.910 50 0 ECAALP CN(C)c1cc(CNC(=O)NC[C@@H](O)C[NH+]2CCCCC2)cc[nH+]1 ZINC000065443739 202848915 /nfs/dbraw/zinc/84/89/15/202848915.db2.gz BYAANCLECYKUQU-OAHLLOKOSA-N 2 2 335.452 0.794 50 0 ECAALP c1c(C[N@@H+]2CCCN(c3ncccn3)CC2)nn2c1C[NH2+]CCC2 ZINC000072127492 203165756 /nfs/dbraw/zinc/16/57/56/203165756.db2.gz NUFOEBOONOKXKW-UHFFFAOYSA-N 2 2 327.436 0.879 50 0 ECAALP c1c(C[N@H+]2CCCN(c3ncccn3)CC2)nn2c1C[NH2+]CCC2 ZINC000072127492 203165760 /nfs/dbraw/zinc/16/57/60/203165760.db2.gz NUFOEBOONOKXKW-UHFFFAOYSA-N 2 2 327.436 0.879 50 0 ECAALP C[N@H+](CC(=O)N1CCC([NH+]2CCC[C@H](O)C2)CC1)Cc1ccccn1 ZINC000072169402 203180958 /nfs/dbraw/zinc/18/09/58/203180958.db2.gz ZFIBMEOALXJBPH-SFHVURJKSA-N 2 2 346.475 0.961 50 0 ECAALP C[N@@H+](CC(=O)N1CCC([NH+]2CCC[C@H](O)C2)CC1)Cc1ccccn1 ZINC000072169402 203180962 /nfs/dbraw/zinc/18/09/62/203180962.db2.gz ZFIBMEOALXJBPH-SFHVURJKSA-N 2 2 346.475 0.961 50 0 ECAALP C[NH+](CC(=O)N1CCC([N@@H+]2CCC[C@H](O)C2)CC1)Cc1ccccn1 ZINC000072169402 203180965 /nfs/dbraw/zinc/18/09/65/203180965.db2.gz ZFIBMEOALXJBPH-SFHVURJKSA-N 2 2 346.475 0.961 50 0 ECAALP C[NH+](CC(=O)N1CCC([N@H+]2CCC[C@H](O)C2)CC1)Cc1ccccn1 ZINC000072169402 203180967 /nfs/dbraw/zinc/18/09/67/203180967.db2.gz ZFIBMEOALXJBPH-SFHVURJKSA-N 2 2 346.475 0.961 50 0 ECAALP Cn1c(C[NH+]2CCCCC2)nnc1[C@@H]1CCCN(C(=O)CC[NH3+])C1 ZINC000077376969 203383158 /nfs/dbraw/zinc/38/31/58/203383158.db2.gz OUKVBSXWVFJOHC-CQSZACIVSA-N 2 2 334.468 0.856 50 0 ECAALP O=S1(=O)C[C@@H]2[NH2+]CCN(c3cc[nH+]c(N4CCCCC4)n3)[C@@H]2C1 ZINC000077505293 203392558 /nfs/dbraw/zinc/39/25/58/203392558.db2.gz IVWXWNMIZHIPAO-QWHCGFSZSA-N 2 2 337.449 0.042 50 0 ECAALP C[C@@H](O)[C@H]([NH3+])C(=O)N1CCC(c2[nH+]ccn2Cc2ccncc2)CC1 ZINC000095503581 203752643 /nfs/dbraw/zinc/75/26/43/203752643.db2.gz FYMZYLCLQHJPAT-CJNGLKHVSA-N 2 2 343.431 0.741 50 0 ECAALP CC(=O)NCC(=O)N(C)[C@@H]1CCCC[C@H]1[N@H+](C)C1CC[NH+](C)CC1 ZINC000095438370 278092057 /nfs/dbraw/zinc/09/20/57/278092057.db2.gz CSEQONISGUVYND-IAGOWNOFSA-N 2 2 338.496 0.918 50 0 ECAALP CC(=O)NCC(=O)N(C)[C@@H]1CCCC[C@H]1[N@@H+](C)C1CC[NH+](C)CC1 ZINC000095438370 278092059 /nfs/dbraw/zinc/09/20/59/278092059.db2.gz CSEQONISGUVYND-IAGOWNOFSA-N 2 2 338.496 0.918 50 0 ECAALP Cc1[nH+]c[nH]c1CN1CCOC[C@@H]1CC(=O)N1CCC[N@@H+](C)CC1 ZINC000072410354 279147254 /nfs/dbraw/zinc/14/72/54/279147254.db2.gz JATIVCJKPVEYSP-HNNXBMFYSA-N 2 2 335.452 0.473 50 0 ECAALP Cc1[nH+]c[nH]c1CN1CCOC[C@@H]1CC(=O)N1CCC[N@H+](C)CC1 ZINC000072410354 279147256 /nfs/dbraw/zinc/14/72/56/279147256.db2.gz JATIVCJKPVEYSP-HNNXBMFYSA-N 2 2 335.452 0.473 50 0 ECAALP CNc1cc(N2CCC[C@@H]2C[NH2+][C@@H](C)C(=O)N2CCOCC2)nc[nH+]1 ZINC000072276605 436038573 /nfs/dbraw/zinc/03/85/73/436038573.db2.gz FLUNGSSYPLGSHN-UONOGXRCSA-N 2 2 348.451 0.324 50 0 ECAALP CN(C)c1cc(N2C[C@@H](CO)C[C@H](C[NH+]3CCOCC3)C2)nc[nH+]1 ZINC000091351085 436448855 /nfs/dbraw/zinc/44/88/55/436448855.db2.gz PSDUMICSELEMSQ-CABCVRRESA-N 2 2 335.452 0.310 50 0 ECAALP CC(C)([NH3+])C(=O)N1CCC2(CCC(=O)N(CCc3c[nH+]c[nH]3)C2)CC1 ZINC000092020153 436464387 /nfs/dbraw/zinc/46/43/87/436464387.db2.gz VCUUNYQTXXIOKX-UHFFFAOYSA-N 2 2 347.463 0.921 50 0 ECAALP CC(C)([NH3+])C(=O)N1CCC2(CCC(=O)N(CCc3c[nH]c[nH+]3)C2)CC1 ZINC000092020153 436464391 /nfs/dbraw/zinc/46/43/91/436464391.db2.gz VCUUNYQTXXIOKX-UHFFFAOYSA-N 2 2 347.463 0.921 50 0 ECAALP C[NH+](C)CCn1cc[nH+]c1C1CCN(C(=O)[C@H]2CCC(=O)NC2)CC1 ZINC000091987156 436465591 /nfs/dbraw/zinc/46/55/91/436465591.db2.gz KTMKHVDPSYWOSX-HNNXBMFYSA-N 2 2 347.463 0.677 50 0 ECAALP CCc1c(C)[nH+]c(N)nc1NCC[NH+]1CCN(c2ncccn2)CC1 ZINC000095369732 436491399 /nfs/dbraw/zinc/49/13/99/436491399.db2.gz CXUMVAZVZMOIKJ-UHFFFAOYSA-N 2 2 342.451 0.954 50 0 ECAALP CC[C@H]1CN([C@H](C)C(=O)N2CC[NH+](CC)CC2)CC[N@H+]1CCOC ZINC000106777082 436601229 /nfs/dbraw/zinc/60/12/29/436601229.db2.gz NMUBHQOIXXRIQQ-SJORKVTESA-N 2 2 340.512 0.582 50 0 ECAALP C[C@@H]1C[NH+](C[C@H]2CCCN2S(=O)(=O)CC[NH+](C)C)C[C@@H](C)O1 ZINC000108390147 436618016 /nfs/dbraw/zinc/61/80/16/436618016.db2.gz VCCJTPDLBIAGIS-RBSFLKMASA-N 2 2 333.498 0.451 50 0 ECAALP Cc1nc(N2CCC(=O)N(CC[NH+](C)C)CC2)cc([C@H]2CCOC2)[nH+]1 ZINC000426623002 438067047 /nfs/dbraw/zinc/06/70/47/438067047.db2.gz OYHOYCLMDSZFCS-HNNXBMFYSA-N 2 2 347.463 0.889 50 0 ECAALP C[C@@H](C(=O)NCCCOC1CC[NH+](C)CC1)[NH+]1CCN(C)CC1 ZINC000534634127 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ZINC000020601617 740190649 /nfs/dbraw/zinc/19/06/49/740190649.db2.gz PBQQTEOKXDNUAQ-HZPDHXFCSA-N 2 2 331.420 0.405 50 0 ECAALP C[NH+](C)C[C@@]1(O)CCN(C(=O)c2cnc(C[NH+]3CCCC3)s2)C1 ZINC000072156689 282130535 /nfs/dbraw/zinc/13/05/35/282130535.db2.gz YMMXIERAJYKHKW-INIZCTEOSA-N 2 2 338.477 0.878 50 0 ECAALP O=C(CC[NH+]1CCCCCCC1)N1CC[NH+](CCOCCO)CC1 ZINC000055270575 214298635 /nfs/dbraw/zinc/29/86/35/214298635.db2.gz MWMWODOVXYEZEK-UHFFFAOYSA-N 2 2 341.496 0.796 50 0 ECAALP C[NH2+]CC[NH2+]C[C@@]1(O)CCCN(Cc2cc(OC)ccc2F)C1=O ZINC000067783834 215210467 /nfs/dbraw/zinc/21/04/67/215210467.db2.gz BYHIZJMIPIOWRA-KRWDZBQOSA-N 2 2 339.411 0.497 50 0 ECAALP Cc1ccc[nH+]c1NCCNC(=O)C[C@H]1C(=O)NCC[N@H+]1CC(C)C ZINC000072144931 216030385 /nfs/dbraw/zinc/03/03/85/216030385.db2.gz MTUCYEXONFJDJP-HNNXBMFYSA-N 2 2 347.463 0.765 50 0 ECAALP Cc1ccc[nH+]c1NCCNC(=O)C[C@H]1C(=O)NCC[N@@H+]1CC(C)C ZINC000072144931 216030387 /nfs/dbraw/zinc/03/03/87/216030387.db2.gz MTUCYEXONFJDJP-HNNXBMFYSA-N 2 2 347.463 0.765 50 0 ECAALP [NH3+]C1(C(=O)N2CC[NH+]([C@H]3CCc4ccccc4C3)CC2)CC[NH2+]CC1 ZINC000072410160 216202288 /nfs/dbraw/zinc/20/22/88/216202288.db2.gz UKCDIGLGVCNFAJ-SFHVURJKSA-N 3 2 342.487 0.769 50 0 ECAALP Nc1nc([C@H]2C[C@H]([NH3+])C2)cc(N2CC[NH+](Cc3ccccn3)CC2)n1 ZINC000243885641 243027874 /nfs/dbraw/zinc/02/78/74/243027874.db2.gz ABDOWSFMFBATMS-HDJSIYSDSA-N 2 2 339.447 0.981 50 0 ECAALP Cc1[nH+]ccn1CCC[NH+]1CCN(S(=O)(=O)N2CCCC2)CC1 ZINC000244626496 243044103 /nfs/dbraw/zinc/04/41/03/243044103.db2.gz FMTREFLSLPHIFQ-UHFFFAOYSA-N 2 2 341.481 0.540 50 0 ECAALP [NH3+][C@H]1C[C@@H](c2cc(N3CCC(O)(Cn4cc[nH+]c4)CC3)ncn2)C1 ZINC000244831565 243089319 /nfs/dbraw/zinc/08/93/19/243089319.db2.gz UGEPWRZVWJCZPH-OKILXGFUSA-N 2 2 328.420 0.909 50 0 ECAALP O=C(c1ccc(C[NH+]2CCSCC2)cc1)N1CC[NH+](CCO)CC1 ZINC000078783468 217120583 /nfs/dbraw/zinc/12/05/83/217120583.db2.gz MMJCZCQTEXBWCD-UHFFFAOYSA-N 2 2 349.500 0.986 50 0 ECAALP O=C(C[C@H]1COCC[NH2+]1)N1CC[NH+](CCOc2ccccc2)CC1 ZINC000091746529 218058550 /nfs/dbraw/zinc/05/85/50/218058550.db2.gz MHFWPANDLXJKQZ-INIZCTEOSA-N 2 2 333.432 0.588 50 0 ECAALP [NH3+]C1(C(=O)N2CCC[C@@]3(CCC(=O)N(CCc4c[nH+]c[nH]4)C3)C2)CC1 ZINC000091779151 218064001 /nfs/dbraw/zinc/06/40/01/218064001.db2.gz ZBZVYHONHQXBIK-KRWDZBQOSA-N 2 2 345.447 0.675 50 0 ECAALP [NH3+]C1(C(=O)N2CCC[C@@]3(CCC(=O)N(CCc4c[nH]c[nH+]4)C3)C2)CC1 ZINC000091779151 218064003 /nfs/dbraw/zinc/06/40/03/218064003.db2.gz ZBZVYHONHQXBIK-KRWDZBQOSA-N 2 2 345.447 0.675 50 0 ECAALP Cn1cc[nH+]c1CCNC(=O)[C@H]1C[N@H+](Cc2ccccc2)CCO1 ZINC000095400495 218334758 /nfs/dbraw/zinc/33/47/58/218334758.db2.gz VZBVRPQIPJPZFW-MRXNPFEDSA-N 2 2 328.416 0.980 50 0 ECAALP Cn1cc[nH+]c1CCNC(=O)[C@H]1C[N@@H+](Cc2ccccc2)CCO1 ZINC000095400495 218334760 /nfs/dbraw/zinc/33/47/60/218334760.db2.gz VZBVRPQIPJPZFW-MRXNPFEDSA-N 2 2 328.416 0.980 50 0 ECAALP Cc1cc2[nH+]cn(C[C@@H](O)C[NH2+]C[C@@H]3CN(C)CCO3)c2cc1C ZINC000069901913 435973488 /nfs/dbraw/zinc/97/34/88/435973488.db2.gz USNRDPAAWHSLOK-JKSUJKDBSA-N 2 2 332.448 0.934 50 0 ECAALP Cc1cnn(CC[NH2+]CCC(=O)N2CCN(c3cccc[nH+]3)CC2)c1 ZINC000069981698 435984110 /nfs/dbraw/zinc/98/41/10/435984110.db2.gz HHJUSQSLZOVOKE-UHFFFAOYSA-N 2 2 342.447 0.915 50 0 ECAALP Cc1ccc(C2(O)CCN(C(=O)[C@@H]([NH3+])Cc3c[nH+]c[nH]3)CC2)nc1 ZINC000071315408 436006298 /nfs/dbraw/zinc/00/62/98/436006298.db2.gz YRGWWWINUKXZPK-AWEZNQCLSA-N 2 2 329.404 0.493 50 0 ECAALP CC(C)[N@H+](C)CC(=O)NCc1ccc[nH+]c1N1CCC(C(N)=O)CC1 ZINC000071847568 436018715 /nfs/dbraw/zinc/01/87/15/436018715.db2.gz UUDHOCZEGOBFIC-UHFFFAOYSA-N 2 2 347.463 0.740 50 0 ECAALP CC(C)[N@@H+](C)CC(=O)NCc1ccc[nH+]c1N1CCC(C(N)=O)CC1 ZINC000071847568 436018718 /nfs/dbraw/zinc/01/87/18/436018718.db2.gz UUDHOCZEGOBFIC-UHFFFAOYSA-N 2 2 347.463 0.740 50 0 ECAALP Cn1cc[nH+]c1N1CC[NH+](CC(=O)NCc2ccc(F)cc2)CC1 ZINC000013694359 436064890 /nfs/dbraw/zinc/06/48/90/436064890.db2.gz OTDMJGVWMLHYGQ-UHFFFAOYSA-N 2 2 331.395 0.998 50 0 ECAALP Cc1noc2ncnc(N3CC[N@@H+](Cc4c[nH+]cn4C)C[C@H](O)C3)c12 ZINC000097088560 436538005 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2 2 341.496 0.645 50 0 ECAALP CC(C)[C@@H](C(=O)N1CC[NH+](C[C@H](C)O)CC1)[N@@H+]1C[C@@H](C)O[C@@H](C)C1 ZINC000189727784 528353524 /nfs/dbraw/zinc/35/35/24/528353524.db2.gz PGWYCFUUUPEOLO-NXOAAHMSSA-N 2 2 341.496 0.645 50 0 ECAALP C[NH+](C)CCO[C@@H]1COCC[C@H]1NC(=O)c1ccc2[nH+]ccn2c1 ZINC000222399915 545921836 /nfs/dbraw/zinc/92/18/36/545921836.db2.gz PFUNJXLDOUAKJW-HUUCEWRRSA-N 2 2 332.404 0.800 50 0 ECAALP C[NH+]1CCN([C@@H]2CC[N@H+](Cc3ccc4c(c3)CCO4)C[C@H]2O)CC1 ZINC000019792896 740142750 /nfs/dbraw/zinc/14/27/50/740142750.db2.gz VIIXQAUSVAUTGC-QZTJIDSGSA-N 2 2 331.460 0.804 50 0 ECAALP C[NH+]1CCN([C@@H]2CC[N@@H+](Cc3ccc4c(c3)CCO4)C[C@H]2O)CC1 ZINC000019792896 740142753 /nfs/dbraw/zinc/14/27/53/740142753.db2.gz VIIXQAUSVAUTGC-QZTJIDSGSA-N 2 2 331.460 0.804 50 0 ECAALP CC(C)[N@@H+]1CCNC(=O)[C@@H]1CC(=O)N(Cc1[nH+]ccn1C)C1CC1 ZINC000055153782 214280579 /nfs/dbraw/zinc/28/05/79/214280579.db2.gz QDXRRICWRRBSRO-AWEZNQCLSA-N 2 2 333.436 0.510 50 0 ECAALP CC(C)[N@H+]1CCNC(=O)[C@@H]1CC(=O)N(Cc1[nH+]ccn1C)C1CC1 ZINC000055153782 214280581 /nfs/dbraw/zinc/28/05/81/214280581.db2.gz QDXRRICWRRBSRO-AWEZNQCLSA-N 2 2 333.436 0.510 50 0 ECAALP c1c(CN2CCC[N@@H+](CCC[NH+]3CCCC3)CC2)nn2c1C[NH2+]CC2 ZINC000072138990 216026581 /nfs/dbraw/zinc/02/65/81/216026581.db2.gz PCYCRPJMLRUEAR-UHFFFAOYSA-N 3 2 346.523 0.980 50 0 ECAALP c1c(CN2CCC[N@H+](CCC[NH+]3CCCC3)CC2)nn2c1C[NH2+]CC2 ZINC000072138990 216026584 /nfs/dbraw/zinc/02/65/84/216026584.db2.gz PCYCRPJMLRUEAR-UHFFFAOYSA-N 3 2 346.523 0.980 50 0 ECAALP c1c(C[N@H+]2CCCN(CCC[NH+]3CCCC3)CC2)nn2c1C[NH2+]CC2 ZINC000072138990 216026586 /nfs/dbraw/zinc/02/65/86/216026586.db2.gz PCYCRPJMLRUEAR-UHFFFAOYSA-N 3 2 346.523 0.980 50 0 ECAALP c1c(C[N@@H+]2CCCN(CCC[NH+]3CCCC3)CC2)nn2c1C[NH2+]CC2 ZINC000072138990 216026588 /nfs/dbraw/zinc/02/65/88/216026588.db2.gz PCYCRPJMLRUEAR-UHFFFAOYSA-N 3 2 346.523 0.980 50 0 ECAALP C[C@@H](CNC(=O)[C@H]1C[N@H+](C)CCO1)[NH+]1CCN(c2ccccc2)CC1 ZINC000072301479 216139871 /nfs/dbraw/zinc/13/98/71/216139871.db2.gz UQMRRSKQYIVJSA-FUHWJXTLSA-N 2 2 346.475 0.644 50 0 ECAALP C[C@@H](CNC(=O)[C@H]1C[N@@H+](C)CCO1)[NH+]1CCN(c2ccccc2)CC1 ZINC000072301479 216139874 /nfs/dbraw/zinc/13/98/74/216139874.db2.gz UQMRRSKQYIVJSA-FUHWJXTLSA-N 2 2 346.475 0.644 50 0 ECAALP COCC[N@@H+]1CCC[C@H](c2nnc(C[NH+]3CCC(O)CC3)n2C)C1 ZINC000072431933 216225912 /nfs/dbraw/zinc/22/59/12/216225912.db2.gz IHRNOVOLXUADEK-AWEZNQCLSA-N 2 2 337.468 0.598 50 0 ECAALP COCC[N@H+]1CCC[C@H](c2nnc(C[NH+]3CCC(O)CC3)n2C)C1 ZINC000072431933 216225916 /nfs/dbraw/zinc/22/59/16/216225916.db2.gz IHRNOVOLXUADEK-AWEZNQCLSA-N 2 2 337.468 0.598 50 0 ECAALP Cn1cc[nH+]c1[C@H](NC(=O)C[N@@H+]1CC[C@@H](C(N)=O)C1)c1ccccc1 ZINC000229264979 242155112 /nfs/dbraw/zinc/15/51/12/242155112.db2.gz YFBWMESBNHIIKV-GDBMZVCRSA-N 2 2 341.415 0.433 50 0 ECAALP Cn1cc[nH+]c1[C@H](NC(=O)C[N@H+]1CC[C@@H](C(N)=O)C1)c1ccccc1 ZINC000229264979 242155115 /nfs/dbraw/zinc/15/51/15/242155115.db2.gz YFBWMESBNHIIKV-GDBMZVCRSA-N 2 2 341.415 0.433 50 0 ECAALP COCCn1c(C[NH2+]Cc2cccnc2N)nnc1[C@H]1C[C@@H]([NH3+])C1 ZINC000244773965 243078634 /nfs/dbraw/zinc/07/86/34/243078634.db2.gz PJLULLSPSHMYHN-BETUJISGSA-N 2 2 331.424 0.396 50 0 ECAALP Cn1c(C[N@@H+]2CCCN(c3ncccn3)CC2)nnc1[C@H]1C[C@@H]([NH3+])C1 ZINC000244787645 243083187 /nfs/dbraw/zinc/08/31/87/243083187.db2.gz QARTZCWLDFGIPM-OKILXGFUSA-N 2 2 342.451 0.522 50 0 ECAALP Cn1c(C[N@H+]2CCCN(c3ncccn3)CC2)nnc1[C@H]1C[C@@H]([NH3+])C1 ZINC000244787645 243083193 /nfs/dbraw/zinc/08/31/93/243083193.db2.gz QARTZCWLDFGIPM-OKILXGFUSA-N 2 2 342.451 0.522 50 0 ECAALP CN(C)c1nc(N2CC[NH+](Cc3cnc4cnccn34)CC2)cc[nH+]1 ZINC000093562705 218233043 /nfs/dbraw/zinc/23/30/43/218233043.db2.gz KMUGFAKPIXSNAC-UHFFFAOYSA-N 2 2 338.419 0.908 50 0 ECAALP Cc1cc2[nH+]cn(C[C@H](O)C[NH2+]C[C@H]3CN(C)CCO3)c2cc1C ZINC000069901917 435973575 /nfs/dbraw/zinc/97/35/75/435973575.db2.gz USNRDPAAWHSLOK-CVEARBPZSA-N 2 2 332.448 0.934 50 0 ECAALP C[NH+](C)CCN(C[C@@H]1CCCO1)C(=O)NCC[NH+]1CCOCC1 ZINC000069971704 435980053 /nfs/dbraw/zinc/98/00/53/435980053.db2.gz QJJKUKAKBLLNHN-HNNXBMFYSA-N 2 2 328.457 0.071 50 0 ECAALP C[C@@H]([NH2+]CC(=O)NCC(C)(C)[NH+]1CCOCC1)[C@@H](C)n1cccn1 ZINC000069981531 435983454 /nfs/dbraw/zinc/98/34/54/435983454.db2.gz KYFWLGVVIXLJAO-HUUCEWRRSA-N 2 2 337.468 0.649 50 0 ECAALP Cn1c(C[NH+]2CCCCC2)nnc1C1CCN(C(=O)C2([NH3+])CC2)CC1 ZINC000077459290 436238068 /nfs/dbraw/zinc/23/80/68/436238068.db2.gz QEFZIHZTEAEMSG-UHFFFAOYSA-N 2 2 346.479 0.998 50 0 ECAALP CC(=O)NCC1CCN(c2cc(N3CC[NH+](C)CC3)nc(N)[nH+]2)CC1 ZINC000096149713 436515137 /nfs/dbraw/zinc/51/51/37/436515137.db2.gz WAZZWWKXJKOHOS-UHFFFAOYSA-N 2 2 347.467 0.163 50 0 ECAALP COCCn1cc[nH+]c1[C@H]1CCCN(c2cc3nncn3c(N)[nH+]2)C1 ZINC000095511789 436498532 /nfs/dbraw/zinc/49/85/32/436498532.db2.gz RNTJOISQAQBMLT-LBPRGKRZSA-N 2 2 342.407 0.933 50 0 ECAALP C[C@@H](C[N@@H+]1CCc2ccccc2C1)[NH2+]CCN(C)S(C)(=O)=O ZINC000067540380 436716155 /nfs/dbraw/zinc/71/61/55/436716155.db2.gz DLOJGQYETFAJCK-AWEZNQCLSA-N 2 2 325.478 0.914 50 0 ECAALP C[C@@H](C[N@H+]1CCc2ccccc2C1)[NH2+]CCN(C)S(C)(=O)=O ZINC000067540380 436716158 /nfs/dbraw/zinc/71/61/58/436716158.db2.gz DLOJGQYETFAJCK-AWEZNQCLSA-N 2 2 325.478 0.914 50 0 ECAALP O=C(NCc1ccc2c[nH+]cn2c1)c1coc(C[N@H+]2CC[C@H](O)C2)n1 ZINC000685943980 549729232 /nfs/dbraw/zinc/72/92/32/549729232.db2.gz RRQRBFCUNSLCPJ-AWEZNQCLSA-N 2 2 341.371 0.819 50 0 ECAALP O=C(NCc1ccc2c[nH+]cn2c1)c1coc(C[N@@H+]2CC[C@H](O)C2)n1 ZINC000685943980 549729236 /nfs/dbraw/zinc/72/92/36/549729236.db2.gz RRQRBFCUNSLCPJ-AWEZNQCLSA-N 2 2 341.371 0.819 50 0 ECAALP C[C@H](C(=O)Nc1cccc(NC(=O)C[NH+](C)C)c1)N1CC[NH+](C)CC1 ZINC000952986687 612140227 /nfs/dbraw/zinc/14/02/27/612140227.db2.gz AKEZSTTXNMQVNI-CQSZACIVSA-N 2 2 347.463 0.761 50 0 ECAALP CCOc1cc(C[N@@H+]2CC[C@@H](N3CC[NH+](C)CC3)[C@H](O)C2)ccc1O ZINC000020538958 740187544 /nfs/dbraw/zinc/18/75/44/740187544.db2.gz ICRDFTMBNDTITE-SJLPKXTDSA-N 2 2 349.475 0.974 50 0 ECAALP CCOc1cc(C[N@H+]2CC[C@@H](N3CC[NH+](C)CC3)[C@H](O)C2)ccc1O ZINC000020538958 740187545 /nfs/dbraw/zinc/18/75/45/740187545.db2.gz ICRDFTMBNDTITE-SJLPKXTDSA-N 2 2 349.475 0.974 50 0 ECAALP C[NH+](C)CCO[C@@H]1COCC[C@H]1NC(=O)C[NH+]1Cc2ccccc2C1 ZINC000223651324 282109230 /nfs/dbraw/zinc/10/92/30/282109230.db2.gz VODDWWDTVXVSGF-QZTJIDSGSA-N 2 2 347.459 0.854 50 0 ECAALP C[NH+](C)CCNc1c(=O)c(=O)c1NC[C@H](c1ccccc1)[NH+](C)C ZINC000101694069 219157265 /nfs/dbraw/zinc/15/72/65/219157265.db2.gz JFLKARPJYLORBG-CQSZACIVSA-N 2 2 330.432 0.971 50 0 ECAALP Cc1cccn2c(CC(=O)N3CCO[C@@]4(C3)C[NH2+]CCOC4)c[nH+]c12 ZINC000072121579 216013679 /nfs/dbraw/zinc/01/36/79/216013679.db2.gz SWXFTVOTOHOUMT-GOSISDBHSA-N 2 2 344.415 0.403 50 0 ECAALP C[C@H]1C[C@@H]1C(=O)N(C)C1CC[NH+](CC(=O)N2CC[NH+](C)CC2)CC1 ZINC000078557443 217077785 /nfs/dbraw/zinc/07/77/85/217077785.db2.gz GYRPBTWOLCMGPT-HOCLYGCPSA-N 2 2 336.480 0.339 50 0 ECAALP O=C(CCC[NH+]1CCCCC1)N1CCNC(=O)[C@@H]1Cc1c[nH+]c[nH]1 ZINC000091820058 218071404 /nfs/dbraw/zinc/07/14/04/218071404.db2.gz URBUJGAELNNOGP-HNNXBMFYSA-N 2 2 333.436 0.545 50 0 ECAALP O=C(CCC[NH+]1CCCCC1)N1CCNC(=O)[C@@H]1Cc1c[nH]c[nH+]1 ZINC000091820058 218071406 /nfs/dbraw/zinc/07/14/06/218071406.db2.gz URBUJGAELNNOGP-HNNXBMFYSA-N 2 2 333.436 0.545 50 0 ECAALP Cc1ccc([C@H]2CN(C(=O)c3[nH]nc4c3C[N@H+](C)CC4)C[C@@H]2[NH3+])o1 ZINC000091892619 218084376 /nfs/dbraw/zinc/08/43/76/218084376.db2.gz UWGDFOJMVYGCDK-AAEUAGOBSA-N 2 2 329.404 0.866 50 0 ECAALP Cc1ccc([C@H]2CN(C(=O)c3[nH]nc4c3C[N@@H+](C)CC4)C[C@@H]2[NH3+])o1 ZINC000091892619 218084378 /nfs/dbraw/zinc/08/43/78/218084378.db2.gz UWGDFOJMVYGCDK-AAEUAGOBSA-N 2 2 329.404 0.866 50 0 ECAALP COCCn1cc[nH+]c1[C@@H]1CCC[N@H+](CC(=O)N2CCOCC2)C1 ZINC000091643549 436456377 /nfs/dbraw/zinc/45/63/77/436456377.db2.gz IPJAKGDDXQSEMH-OAHLLOKOSA-N 2 2 336.436 0.568 50 0 ECAALP COCCn1cc[nH+]c1[C@@H]1CCC[N@@H+](CC(=O)N2CCOCC2)C1 ZINC000091643549 436456381 /nfs/dbraw/zinc/45/63/81/436456381.db2.gz IPJAKGDDXQSEMH-OAHLLOKOSA-N 2 2 336.436 0.568 50 0 ECAALP CNC(=O)NC(=O)C[NH2+][C@H](CC[N@H+](C)CCOC)c1ccccc1 ZINC000095462590 436496908 /nfs/dbraw/zinc/49/69/08/436496908.db2.gz YFKRKVPWHGEMOV-OAHLLOKOSA-N 2 2 336.436 0.741 50 0 ECAALP CNC(=O)NC(=O)C[NH2+][C@H](CC[N@@H+](C)CCOC)c1ccccc1 ZINC000095462590 436496910 /nfs/dbraw/zinc/49/69/10/436496910.db2.gz YFKRKVPWHGEMOV-OAHLLOKOSA-N 2 2 336.436 0.741 50 0 ECAALP NC(=O)Cn1cc[nH+]c1C1CC[NH+](CC(=O)NCc2ccco2)CC1 ZINC000095530456 436499895 /nfs/dbraw/zinc/49/98/95/436499895.db2.gz YSZQAELOHWSCBB-UHFFFAOYSA-N 2 2 345.403 0.457 50 0 ECAALP CNc1cc[nH+]c(N2CC[N@H+](Cc3cccnc3N)C[C@H](O)C2)n1 ZINC000097117585 436538169 /nfs/dbraw/zinc/53/81/69/436538169.db2.gz FAFAZWZMOGCTAI-ZDUSSCGKSA-N 2 2 329.408 0.179 50 0 ECAALP CNc1cc[nH+]c(N2CC[N@@H+](Cc3cccnc3N)C[C@H](O)C2)n1 ZINC000097117585 436538173 /nfs/dbraw/zinc/53/81/73/436538173.db2.gz FAFAZWZMOGCTAI-ZDUSSCGKSA-N 2 2 329.408 0.179 50 0 ECAALP C[N@@H+]1CCO[C@@H](CNC(=O)N2CC[NH+](Cc3cccnc3)CC2)C1 ZINC000104797509 436562541 /nfs/dbraw/zinc/56/25/41/436562541.db2.gz FBXQHWPANWVNGY-INIZCTEOSA-N 2 2 333.436 0.239 50 0 ECAALP C[N@H+]1CCO[C@@H](CNC(=O)N2CC[NH+](Cc3cccnc3)CC2)C1 ZINC000104797509 436562545 /nfs/dbraw/zinc/56/25/45/436562545.db2.gz FBXQHWPANWVNGY-INIZCTEOSA-N 2 2 333.436 0.239 50 0 ECAALP Nc1nc(N2CC[NH+](C3CCOCC3)CC2)cc(N2CCOCC2)[nH+]1 ZINC000065428998 436660700 /nfs/dbraw/zinc/66/07/00/436660700.db2.gz HVKITLJIRVMNGF-UHFFFAOYSA-N 2 2 348.451 0.196 50 0 ECAALP COc1ccccc1[C@@H](NC(=O)[C@H]1C[NH2+]CCO1)c1[nH+]ccn1C ZINC000237226130 436727557 /nfs/dbraw/zinc/72/75/57/436727557.db2.gz BFHWYTOURKDAHT-HUUCEWRRSA-N 2 2 330.388 0.623 50 0 ECAALP C[N@@H+]1CC[C@@H]2CC[NH+](CCOc3ccc(S(N)(=O)=O)cc3)[C@@H]2C1 ZINC000253417134 436843511 /nfs/dbraw/zinc/84/35/11/436843511.db2.gz UYVQUWXHIAJUBN-CZUORRHYSA-N 2 2 339.461 0.739 50 0 ECAALP C[N@H+]1CC[C@@H]2CC[NH+](CCOc3ccc(S(N)(=O)=O)cc3)[C@@H]2C1 ZINC000253417134 436843514 /nfs/dbraw/zinc/84/35/14/436843514.db2.gz UYVQUWXHIAJUBN-CZUORRHYSA-N 2 2 339.461 0.739 50 0 ECAALP C[NH+]1CC[C@@H]2CC[N@H+](CCOc3ccc(S(N)(=O)=O)cc3)[C@@H]2C1 ZINC000253417134 436843519 /nfs/dbraw/zinc/84/35/19/436843519.db2.gz UYVQUWXHIAJUBN-CZUORRHYSA-N 2 2 339.461 0.739 50 0 ECAALP C[NH+]1CC[C@@H]2CC[N@@H+](CCOc3ccc(S(N)(=O)=O)cc3)[C@@H]2C1 ZINC000253417134 436843522 /nfs/dbraw/zinc/84/35/22/436843522.db2.gz UYVQUWXHIAJUBN-CZUORRHYSA-N 2 2 339.461 0.739 50 0 ECAALP CC[NH+]1CCC([N@@H+]2C[C@@H](CO)[C@H](NC(=O)c3ccncc3)C2)CC1 ZINC000257189649 436857838 /nfs/dbraw/zinc/85/78/38/436857838.db2.gz JMLXPGHIESLBLK-DOTOQJQBSA-N 2 2 332.448 0.588 50 0 ECAALP CC[NH+]1CCC([N@H+]2C[C@@H](CO)[C@H](NC(=O)c3ccncc3)C2)CC1 ZINC000257189649 436857841 /nfs/dbraw/zinc/85/78/41/436857841.db2.gz JMLXPGHIESLBLK-DOTOQJQBSA-N 2 2 332.448 0.588 50 0 ECAALP [NH3+]Cc1cccc(C(=O)NCC[NH+]2CCN(c3ncccn3)CC2)c1 ZINC000252483272 436834138 /nfs/dbraw/zinc/83/41/38/436834138.db2.gz DYFJNQFPCSHPPC-UHFFFAOYSA-N 2 2 340.431 0.487 50 0 ECAALP CCCc1nc(N[C@@H]2CC[N@H+](CC(=O)N(C)C)C[C@H]2O)cc(C)[nH+]1 ZINC000426474402 438060780 /nfs/dbraw/zinc/06/07/80/438060780.db2.gz 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CNC(=O)[C@@H]1C[C@@H]([NH3+])CN1C(=O)Cn1c2ccccc2[nH+]c1C1CC1 ZINC000067804491 215215910 /nfs/dbraw/zinc/21/59/10/215215910.db2.gz UNPLNAJLVLYBQQ-DOMZBBRYSA-N 2 2 341.415 0.588 50 0 ECAALP Nc1nc2c(c(N3CC[NH+](Cc4ccco4)CC3)n1)CC[NH2+]CC2 ZINC000072422171 216209964 /nfs/dbraw/zinc/20/99/64/216209964.db2.gz IKXXXDBDKIGMAY-UHFFFAOYSA-N 2 2 328.420 0.662 50 0 ECAALP CCOc1ccc(C[NH+]2CCN(C(=O)[C@@H]3C[C@H](O)C[NH2+]3)CC2)cc1 ZINC000236979712 242434130 /nfs/dbraw/zinc/43/41/30/242434130.db2.gz SWUXKWUXXICOSC-RDJZCZTQSA-N 2 2 333.432 0.452 50 0 ECAALP C[C@H](O)[C@@H]([NH3+])C(=O)N1CCC(c2[nH+]ccn2CCC[NH+](C)C)CC1 ZINC000095382381 218314403 /nfs/dbraw/zinc/31/44/03/218314403.db2.gz SULGAPKZEBBOPC-DZGCQCFKSA-N 3 2 337.468 0.249 50 0 ECAALP Cc1nc(-n2cccn2)cc(N2CC[C@@H]([NH+]3CCOCC3)[C@H](O)C2)[nH+]1 ZINC000071681230 436005740 /nfs/dbraw/zinc/00/57/40/436005740.db2.gz LJZPQJFMGBDBIK-HUUCEWRRSA-N 2 2 344.419 0.243 50 0 ECAALP CS(=O)(=O)NC1CCN(c2ccc(Cn3cc[nH+]c3)c[nH+]2)CC1 ZINC000082100220 436361914 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CCn1ccc(C(=O)N2CC[N@H+](C)C3(CC[NH+](C)CC3)C2)cc1=O ZINC000067654274 436719571 /nfs/dbraw/zinc/71/95/71/436719571.db2.gz DDLVDJHTQXBJSV-UHFFFAOYSA-N 2 2 332.448 0.720 50 0 ECAALP CCn1ccc(C(=O)N2CC[N@@H+](C)C3(CC[NH+](C)CC3)C2)cc1=O ZINC000067654274 436719574 /nfs/dbraw/zinc/71/95/74/436719574.db2.gz DDLVDJHTQXBJSV-UHFFFAOYSA-N 2 2 332.448 0.720 50 0 ECAALP C[C@H]([NH3+])C(=O)NCc1cccnc1N1CCN(c2cccc[nH+]2)CC1 ZINC000067773068 436723639 /nfs/dbraw/zinc/72/36/39/436723639.db2.gz ZAOONWYXCGJHNE-AWEZNQCLSA-N 2 2 340.431 0.767 50 0 ECAALP CCC[N@@H+]1CC[C@H](NC(=O)N2CC[NH+](CCn3cncn3)CC2)C1 ZINC000670446504 548013256 /nfs/dbraw/zinc/01/32/56/548013256.db2.gz DGOZIEVSWDZYCB-HNNXBMFYSA-N 2 2 335.456 0.090 50 0 ECAALP CCC[N@H+]1CC[C@H](NC(=O)N2CC[NH+](CCn3cncn3)CC2)C1 ZINC000670446504 548013261 /nfs/dbraw/zinc/01/32/61/548013261.db2.gz DGOZIEVSWDZYCB-HNNXBMFYSA-N 2 2 335.456 0.090 50 0 ECAALP C[C@@H](C(=O)Nc1cccc(NC(=O)C[NH+](C)C)c1)N1CC[NH+](C)CC1 ZINC000952986682 612140196 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C[NH+](C)C[C@@]1(O)CCN(C(=O)C[N@@H+]2CCOc3ccccc3C2)C1 ZINC000072167070 216057610 /nfs/dbraw/zinc/05/76/10/216057610.db2.gz LXHJPSLLVGOSOZ-SFHVURJKSA-N 2 2 333.432 0.406 50 0 ECAALP C[NH+](C)C[C@@]1(O)CCN(C(=O)C[N@H+]2CCOc3ccccc3C2)C1 ZINC000072167070 216057612 /nfs/dbraw/zinc/05/76/12/216057612.db2.gz LXHJPSLLVGOSOZ-SFHVURJKSA-N 2 2 333.432 0.406 50 0 ECAALP [NH3+]Cc1ccc(C(=O)N2CCN(Cc3c[nH+]c[nH]3)C[C@@H](O)C2)cc1 ZINC000097324074 219011595 /nfs/dbraw/zinc/01/15/95/219011595.db2.gz QGSNJHGQQOYERG-MRXNPFEDSA-N 2 2 329.404 0.187 50 0 ECAALP O=C(NCC[NH+]1CCOCC1)C1CC[NH+](Cc2cccnc2)CC1 ZINC000005660147 435990680 /nfs/dbraw/zinc/99/06/80/435990680.db2.gz ZGVKJRFIRVESHR-UHFFFAOYSA-N 2 2 332.448 0.742 50 0 ECAALP CCc1[nH]c([C@H]2C[N@H+](C)C[C@@H]2C(=O)N2CCNC(=O)CC2)c(C)[nH+]1 ZINC000071752636 436009320 /nfs/dbraw/zinc/00/93/20/436009320.db2.gz NUKZSKQLDKDYKT-STQMWFEESA-N 2 2 333.436 0.274 50 0 ECAALP CCc1[nH]c([C@H]2C[N@@H+](C)C[C@@H]2C(=O)N2CCNC(=O)CC2)c(C)[nH+]1 ZINC000071752636 436009327 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0.664 50 0 ECAALP O=C(C[N@H+]1CCC[C@H](O)C1)NCC1([NH+]2CCOCC2)CCCCC1 ZINC000058013764 436619590 /nfs/dbraw/zinc/61/95/90/436619590.db2.gz KXTHZHOBRZQTSZ-INIZCTEOSA-N 2 2 339.480 0.594 50 0 ECAALP O=C(C[N@@H+]1CCC[C@H](O)C1)NCC1([NH+]2CCOCC2)CCCCC1 ZINC000058013764 436619592 /nfs/dbraw/zinc/61/95/92/436619592.db2.gz KXTHZHOBRZQTSZ-INIZCTEOSA-N 2 2 339.480 0.594 50 0 ECAALP C[NH+]1CCN(C(=O)[C@H]2CCCN2C(=O)[C@@H]([NH3+])c2ccccc2)CC1 ZINC000237199220 436726977 /nfs/dbraw/zinc/72/69/77/436726977.db2.gz BXCQOUOYIOQDMR-CVEARBPZSA-N 2 2 330.432 0.451 50 0 ECAALP O=C(CCn1cc[nH+]c1)N[C@@H]1C[N@@H+](Cc2ccccc2)C[C@H]1CO ZINC000257179232 436857125 /nfs/dbraw/zinc/85/71/25/436857125.db2.gz CLURDJSGQRNZIS-DLBZAZTESA-N 2 2 328.416 0.882 50 0 ECAALP O=C(CCn1cc[nH+]c1)N[C@@H]1C[N@H+](Cc2ccccc2)C[C@H]1CO ZINC000257179232 436857129 /nfs/dbraw/zinc/85/71/29/436857129.db2.gz CLURDJSGQRNZIS-DLBZAZTESA-N 2 2 328.416 0.882 50 0 ECAALP O=C1C[C@H]([NH2+]Cc2cnn3ccccc23)CN1CC[NH+]1CCOCC1 ZINC000172697079 437026102 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ECAALP C[N@H+]1CCNC(=O)C12CCN(C(=O)C[NH+]1CCCCCCC1)CC2 ZINC000067433552 215145318 /nfs/dbraw/zinc/14/53/18/215145318.db2.gz AJMFOQNTTDHSCR-UHFFFAOYSA-N 2 2 336.480 0.675 50 0 ECAALP C[N@@H+]1CCC[C@@H]1CCNC(=O)c1cc(C[NH+]2CCC(O)CC2)on1 ZINC000067755247 215202684 /nfs/dbraw/zinc/20/26/84/215202684.db2.gz FFGLKXMJDIASKA-CYBMUJFWSA-N 2 2 336.436 0.845 50 0 ECAALP C[N@H+]1CCC[C@@H]1CCNC(=O)c1cc(C[NH+]2CCC(O)CC2)on1 ZINC000067755247 215202688 /nfs/dbraw/zinc/20/26/88/215202688.db2.gz FFGLKXMJDIASKA-CYBMUJFWSA-N 2 2 336.436 0.845 50 0 ECAALP Cc1cccc2[nH+]c(CNC(=O)[C@H]3CC4(C[NH2+]3)CC[NH2+]CC4)cn21 ZINC000072124106 216016837 /nfs/dbraw/zinc/01/68/37/216016837.db2.gz FTHCGOYLQNQRPU-OAHLLOKOSA-N 3 2 327.432 0.991 50 0 ECAALP CCc1ccc(CN2CC[NH2+][C@H](C(=O)N3CC[NH+](C)CC3)C2)nc1 ZINC000072147051 216033289 /nfs/dbraw/zinc/03/32/89/216033289.db2.gz IQHZQRHXXOABNF-KRWDZBQOSA-N 2 2 331.464 0.192 50 0 ECAALP COCCn1c[nH+]cc1CNc1nc(N(C)C)nc2c1CC[NH2+]CC2 ZINC000072432855 216227532 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0.916 50 0 ECAALP C[C@H]([NH2+]CC(=O)NCC(C)(C)[NH+]1CCOCC1)[C@H](C)n1cccn1 ZINC000069981536 435982622 /nfs/dbraw/zinc/98/26/22/435982622.db2.gz KYFWLGVVIXLJAO-GJZGRUSLSA-N 2 2 337.468 0.649 50 0 ECAALP O=C(NCC1([NH+]2CCOCC2)CCCCC1)[C@H]1[NH2+]CCc2nc[nH]c21 ZINC000072426764 436045655 /nfs/dbraw/zinc/04/56/55/436045655.db2.gz TUSVGJWAVMPRIE-INIZCTEOSA-N 2 2 347.463 0.748 50 0 ECAALP CN(C)S(=O)(=O)c1cccc(NC(=O)C[NH2+]CCC[NH+](C)C)c1 ZINC000025436087 436154075 /nfs/dbraw/zinc/15/40/75/436154075.db2.gz FQWZBHNRAJWWBE-UHFFFAOYSA-N 2 2 342.465 0.417 50 0 ECAALP CCOC(=O)[C@H]1CCC[N@@H+]([C@H](C)C(=O)N2CC[NH+](CC)CC2)C1 ZINC000043305248 436330217 /nfs/dbraw/zinc/33/02/17/436330217.db2.gz DIVBUGJSUFKWEY-CABCVRRESA-N 2 2 325.453 0.814 50 0 ECAALP CCOC(=O)[C@H]1CCC[N@H+]([C@H](C)C(=O)N2CC[NH+](CC)CC2)C1 ZINC000043305248 436330220 /nfs/dbraw/zinc/33/02/20/436330220.db2.gz DIVBUGJSUFKWEY-CABCVRRESA-N 2 2 325.453 0.814 50 0 ECAALP O=C([O-])[C@@]12C[NH+](C3CCOCC3)C[C@@H]1C[N@@H+](CCCn1cc[nH+]c1)C2 ZINC000096164099 436517441 /nfs/dbraw/zinc/51/74/41/436517441.db2.gz CSFWIOWHLYUKGA-YJBOKZPZSA-N 2 2 348.447 0.771 50 0 ECAALP O=C([O-])[C@@]12C[NH+](C3CCOCC3)C[C@@H]1C[N@H+](CCCn1cc[nH+]c1)C2 ZINC000096164099 436517444 /nfs/dbraw/zinc/51/74/44/436517444.db2.gz CSFWIOWHLYUKGA-YJBOKZPZSA-N 2 2 348.447 0.771 50 0 ECAALP O=C([O-])[C@]12C[NH+](CCCn3cc[nH+]c3)C[C@H]1C[N@@H+](C1CCOCC1)C2 ZINC000096164099 436517447 /nfs/dbraw/zinc/51/74/47/436517447.db2.gz CSFWIOWHLYUKGA-YJBOKZPZSA-N 2 2 348.447 0.771 50 0 ECAALP O=C([O-])[C@]12C[NH+](CCCn3cc[nH+]c3)C[C@H]1C[N@H+](C1CCOCC1)C2 ZINC000096164099 436517451 /nfs/dbraw/zinc/51/74/51/436517451.db2.gz CSFWIOWHLYUKGA-YJBOKZPZSA-N 2 2 348.447 0.771 50 0 ECAALP CNS(=O)(=O)c1ccc([C@@H](C)[NH2+]C[C@H]2C[N@H+](C)CCN2C)cc1 ZINC000096477471 436533226 /nfs/dbraw/zinc/53/32/26/436533226.db2.gz CPQNBVMMHUFNIV-HIFRSBDPSA-N 2 2 340.493 0.491 50 0 ECAALP CNS(=O)(=O)c1ccc([C@@H](C)[NH2+]C[C@H]2C[N@@H+](C)CCN2C)cc1 ZINC000096477471 436533227 /nfs/dbraw/zinc/53/32/27/436533227.db2.gz CPQNBVMMHUFNIV-HIFRSBDPSA-N 2 2 340.493 0.491 50 0 ECAALP C[N@@H+]1CCCn2nc(C(=O)N3CC[NH+](C[C@H]4CCCO4)CC3)cc2C1 ZINC000065408218 436659385 /nfs/dbraw/zinc/65/93/85/436659385.db2.gz ZZXCLYBUKKXEEM-MRXNPFEDSA-N 2 2 347.463 0.655 50 0 ECAALP C[N@H+]1CCCn2nc(C(=O)N3CC[NH+](C[C@H]4CCCO4)CC3)cc2C1 ZINC000065408218 436659389 /nfs/dbraw/zinc/65/93/89/436659389.db2.gz ZZXCLYBUKKXEEM-MRXNPFEDSA-N 2 2 347.463 0.655 50 0 ECAALP CCn1c(C[N@H+](C)CC2(CO)CCOCC2)nnc1[C@H]1C[C@@H]([NH3+])C1 ZINC000240128273 436757779 /nfs/dbraw/zinc/75/77/79/436757779.db2.gz IPFMBGCXIPRBNV-OKILXGFUSA-N 2 2 337.468 0.724 50 0 ECAALP CCn1c(C[N@@H+](C)CC2(CO)CCOCC2)nnc1[C@H]1C[C@@H]([NH3+])C1 ZINC000240128273 436757783 /nfs/dbraw/zinc/75/77/83/436757783.db2.gz IPFMBGCXIPRBNV-OKILXGFUSA-N 2 2 337.468 0.724 50 0 ECAALP CNC(=O)[C@@H]1C[C@@H](O)C[N@@H+]1C1CC[NH+](Cc2ccc(OC)cc2)CC1 ZINC000257188685 436857006 /nfs/dbraw/zinc/85/70/06/436857006.db2.gz GFHYSDIBXVCFRG-AEFFLSMTSA-N 2 2 347.459 0.841 50 0 ECAALP CNC(=O)[C@@H]1C[C@@H](O)C[N@H+]1C1CC[NH+](Cc2ccc(OC)cc2)CC1 ZINC000257188685 436857009 /nfs/dbraw/zinc/85/70/09/436857009.db2.gz GFHYSDIBXVCFRG-AEFFLSMTSA-N 2 2 347.459 0.841 50 0 ECAALP O=C([C@@H]1Cc2ccccc2C[NH2+]1)N1CCC[C@H](N2CC[NH2+]CC2=O)C1 ZINC000186704214 437481954 /nfs/dbraw/zinc/48/19/54/437481954.db2.gz RDRRBXNGYSWLQI-IRXDYDNUSA-N 2 2 342.443 0.124 50 0 ECAALP COCc1ccc(C[NH2+][C@H]2CC(=O)N(CC[NH+]3CCOCC3)C2)cc1 ZINC000177353948 320520761 /nfs/dbraw/zinc/52/07/61/320520761.db2.gz NYZCPGQJGOTLHA-SFHVURJKSA-N 2 2 347.459 0.856 50 0 ECAALP C[NH+]1CCC2(CC1)CN(C(=O)CCc1csc(N)n1)CC[N@H+]2C ZINC000067727110 215196235 /nfs/dbraw/zinc/19/62/35/215196235.db2.gz GXHZRBJXIGEDGQ-UHFFFAOYSA-N 2 2 337.493 0.896 50 0 ECAALP COCCNC(=O)[C@H]1CCC[N@@H+](C2CCN(Cc3[nH]cc[nH+]3)CC2)C1 ZINC000067946602 215256171 /nfs/dbraw/zinc/25/61/71/215256171.db2.gz UGEBATHYUYTAJK-HNNXBMFYSA-N 2 2 349.479 0.849 50 0 ECAALP COCCNC(=O)[C@H]1CCC[N@H+](C2CCN(Cc3[nH]cc[nH+]3)CC2)C1 ZINC000067946602 215256174 /nfs/dbraw/zinc/25/61/74/215256174.db2.gz UGEBATHYUYTAJK-HNNXBMFYSA-N 2 2 349.479 0.849 50 0 ECAALP Cc1cc[nH+]c(NCCNC(=O)C[C@@H]2C(=O)NCC[N@H+]2CC(C)C)c1 ZINC000072166232 216055672 /nfs/dbraw/zinc/05/56/72/216055672.db2.gz HASYXHJEYLFPBL-OAHLLOKOSA-N 2 2 347.463 0.765 50 0 ECAALP Cc1cc[nH+]c(NCCNC(=O)C[C@@H]2C(=O)NCC[N@@H+]2CC(C)C)c1 ZINC000072166232 216055674 /nfs/dbraw/zinc/05/56/74/216055674.db2.gz HASYXHJEYLFPBL-OAHLLOKOSA-N 2 2 347.463 0.765 50 0 ECAALP Cc1ccc(C(N)=O)c(N2CC[C@@H]3[C@@H](CCC(=O)N3CCC[NH3+])C2)[nH+]1 ZINC000072408280 216199926 /nfs/dbraw/zinc/19/99/26/216199926.db2.gz GFXZUBFNECRLEE-DZGCQCFKSA-N 2 2 345.447 0.655 50 0 ECAALP Cc1nc2c(c(N3CC[NH+](CCn4cc[nH+]c4)CC3)n1)CC[NH2+]CC2 ZINC000072419181 216207553 /nfs/dbraw/zinc/20/75/53/216207553.db2.gz NHXVXPXAPGHQMK-UHFFFAOYSA-N 3 2 341.463 0.492 50 0 ECAALP CC(C)CC(=O)N1CCN(c2cc(N3CC[NH+](C)CC3)nc[nH+]2)CC1 ZINC000072441913 216235050 /nfs/dbraw/zinc/23/50/50/216235050.db2.gz XAEWKCCMJXXMJN-UHFFFAOYSA-N 2 2 346.479 0.923 50 0 ECAALP C[C@@H]1C[C@@H]1C(=O)N(C)C1CC[NH+](CC(=O)N2CC[NH+](C)CC2)CC1 ZINC000078557442 217076971 /nfs/dbraw/zinc/07/69/71/217076971.db2.gz GYRPBTWOLCMGPT-ZBFHGGJFSA-N 2 2 336.480 0.339 50 0 ECAALP C[C@@H]1C[C@H]1C(=O)N(C)C1CC[NH+](CC(=O)N2CC[NH+](C)CC2)CC1 ZINC000078557444 217077826 /nfs/dbraw/zinc/07/78/26/217077826.db2.gz GYRPBTWOLCMGPT-GDBMZVCRSA-N 2 2 336.480 0.339 50 0 ECAALP CC(C)[C@@H](C(=O)N1CC[NH+](C[C@H](C)O)CC1)[NH+]1C[C@H](C)O[C@@H](C)C1 ZINC000189727801 437608184 /nfs/dbraw/zinc/60/81/84/437608184.db2.gz PGWYCFUUUPEOLO-QAETUUGQSA-N 2 2 341.496 0.645 50 0 ECAALP CN(C)S(=O)(=O)N1CC[NH+](C[C@@H]2CCC[N@@H+]3CCCC[C@H]23)CC1 ZINC000063856451 289256903 /nfs/dbraw/zinc/25/69/03/289256903.db2.gz MEKWNLVCHHOBMO-JKSUJKDBSA-N 2 2 344.525 0.675 50 0 ECAALP CN(C)S(=O)(=O)N1CC[NH+](C[C@@H]2CCC[N@H+]3CCCC[C@H]23)CC1 ZINC000063856451 289256909 /nfs/dbraw/zinc/25/69/09/289256909.db2.gz MEKWNLVCHHOBMO-JKSUJKDBSA-N 2 2 344.525 0.675 50 0 ECAALP C[N@@H+]1CCc2n[nH]c(C(=O)N3CCC(C[NH+]4CCOCC4)CC3)c2C1 ZINC000077391207 436236511 /nfs/dbraw/zinc/23/65/11/436236511.db2.gz JLEIXCXAATYZFO-UHFFFAOYSA-N 2 2 347.463 0.582 50 0 ECAALP C[N@H+]1CCc2n[nH]c(C(=O)N3CCC(C[NH+]4CCOCC4)CC3)c2C1 ZINC000077391207 436236516 /nfs/dbraw/zinc/23/65/16/436236516.db2.gz JLEIXCXAATYZFO-UHFFFAOYSA-N 2 2 347.463 0.582 50 0 ECAALP Cc1cc(N2CC[NH+](C(CO)CO)CC2)nc(-c2ccccc2)[nH+]1 ZINC000065371773 436655719 /nfs/dbraw/zinc/65/57/19/436655719.db2.gz PKOJHZHCPJLONG-UHFFFAOYSA-N 2 2 328.416 0.927 50 0 ECAALP Nc1nc(N2CCOCC2)cc(N2CCCC3(CC[NH2+]CC3)C2)[nH+]1 ZINC000065454195 436663072 /nfs/dbraw/zinc/66/30/72/436663072.db2.gz WJLAFYRGQSZSBN-UHFFFAOYSA-N 2 2 332.452 0.865 50 0 ECAALP Nc1nc(N2CCCC3(CC[NH2+]CC3)C2)cc(N2CCOCC2)[nH+]1 ZINC000065454195 436663075 /nfs/dbraw/zinc/66/30/75/436663075.db2.gz WJLAFYRGQSZSBN-UHFFFAOYSA-N 2 2 332.452 0.865 50 0 ECAALP C[N@@H+]1CCN(c2cc([C@@H]3CCOC3)[nH+]c(NCCO)n2)CC1(C)C ZINC000426546209 438065879 /nfs/dbraw/zinc/06/58/79/438065879.db2.gz OEBMINLKFJQRCA-CYBMUJFWSA-N 2 2 335.452 0.915 50 0 ECAALP C[N@H+]1CCN(c2cc([C@@H]3CCOC3)[nH+]c(NCCO)n2)CC1(C)C ZINC000426546209 438065887 /nfs/dbraw/zinc/06/58/87/438065887.db2.gz OEBMINLKFJQRCA-CYBMUJFWSA-N 2 2 335.452 0.915 50 0 ECAALP CCc1cc(N2CCN3CC[N@H+](C)C[C@H]3C2)nc(N2CCOCC2)[nH+]1 ZINC000244723622 545935058 /nfs/dbraw/zinc/93/50/58/545935058.db2.gz MEQTWSVOCBHFBM-INIZCTEOSA-N 2 2 346.479 0.312 50 0 ECAALP CCc1cc(N2CCN3CC[N@@H+](C)C[C@H]3C2)nc(N2CCOCC2)[nH+]1 ZINC000244723622 545935063 /nfs/dbraw/zinc/93/50/63/545935063.db2.gz MEQTWSVOCBHFBM-INIZCTEOSA-N 2 2 346.479 0.312 50 0 ECAALP C[NH+](C)[C@@]1(C(=O)NCC[N@@H+]2CCCOCC2)COc2ccccc2C1 ZINC000952994040 612140760 /nfs/dbraw/zinc/14/07/60/612140760.db2.gz OMQNJJTUNVJGTO-LJQANCHMSA-N 2 2 347.459 0.760 50 0 ECAALP C[NH+](C)[C@@]1(C(=O)NCC[N@H+]2CCCOCC2)COc2ccccc2C1 ZINC000952994040 612140762 /nfs/dbraw/zinc/14/07/62/612140762.db2.gz OMQNJJTUNVJGTO-LJQANCHMSA-N 2 2 347.459 0.760 50 0 ECAALP c1cncc(-c2nc3c(c(NCC[NH+]4CCOCC4)n2)CC[NH2+]C3)c1 ZINC000067856078 215232573 /nfs/dbraw/zinc/23/25/73/215232573.db2.gz RSSLHFQSIJUOOS-UHFFFAOYSA-N 2 2 340.431 0.928 50 0 ECAALP Cc1[nH+]c[nH]c1CN1CCOC[C@H]1CC(=O)N1CCC[N@@H+](C)CC1 ZINC000072410355 216202438 /nfs/dbraw/zinc/20/24/38/216202438.db2.gz JATIVCJKPVEYSP-OAHLLOKOSA-N 2 2 335.452 0.473 50 0 ECAALP Cc1[nH+]c[nH]c1CN1CCOC[C@H]1CC(=O)N1CCC[N@H+](C)CC1 ZINC000072410355 216202441 /nfs/dbraw/zinc/20/24/41/216202441.db2.gz JATIVCJKPVEYSP-OAHLLOKOSA-N 2 2 335.452 0.473 50 0 ECAALP Nc1cc(N2C[C@H](NC(=O)C[NH+]3CCCC3)[C@@H](C3CC3)C2)nc(N)[nH+]1 ZINC000091445054 218007415 /nfs/dbraw/zinc/00/74/15/218007415.db2.gz VYEGVTHYXPINDK-OLZOCXBDSA-N 2 2 345.451 0.068 50 0 ECAALP Nc1cc(N2C[C@H](NC(=O)C[NH+]3CCCC3)[C@@H](C3CC3)C2)[nH+]c(N)n1 ZINC000091445054 218007417 /nfs/dbraw/zinc/00/74/17/218007417.db2.gz VYEGVTHYXPINDK-OLZOCXBDSA-N 2 2 345.451 0.068 50 0 ECAALP CN1CC[NH+]([C@H]2CCN(c3cc(N)[nH+]cn3)C[C@H]2CCCO)CC1 ZINC000091452296 218009174 /nfs/dbraw/zinc/00/91/74/218009174.db2.gz AVQLQAHUWWOFCK-CABCVRRESA-N 2 2 334.468 0.274 50 0 ECAALP CN1CC[NH+]([C@H]2CCN(c3cc(N)nc[nH+]3)C[C@H]2CCCO)CC1 ZINC000091452296 218009175 /nfs/dbraw/zinc/00/91/75/218009175.db2.gz AVQLQAHUWWOFCK-CABCVRRESA-N 2 2 334.468 0.274 50 0 ECAALP CN(Cc1nc(-c2ccccn2)no1)C(=O)[C@@H]([NH3+])Cc1c[nH+]c[nH]1 ZINC000091871879 218080591 /nfs/dbraw/zinc/08/05/91/218080591.db2.gz AWQYEJUHRBBNMV-NSHDSACASA-N 2 2 327.348 0.383 50 0 ECAALP Cc1nc(C)n(CCCNC(=O)[C@@H]2CCC[N@H+]2C2CC[NH+](C)CC2)n1 ZINC000299775346 258086212 /nfs/dbraw/zinc/08/62/12/258086212.db2.gz DQZSBEZQYSOSCF-KRWDZBQOSA-N 2 2 348.495 0.960 50 0 ECAALP Cc1nc(C)n(CCCNC(=O)[C@@H]2CCC[N@@H+]2C2CC[NH+](C)CC2)n1 ZINC000299775346 258086214 /nfs/dbraw/zinc/08/62/14/258086214.db2.gz DQZSBEZQYSOSCF-KRWDZBQOSA-N 2 2 348.495 0.960 50 0 ECAALP NC(=O)C[N@H+]1CC=C(C[NH+]2CCN(C(=O)c3cccs3)CC2)CC1 ZINC000065387418 295045640 /nfs/dbraw/zinc/04/56/40/295045640.db2.gz SALHRRUGKJJVQL-UHFFFAOYSA-N 2 2 348.472 0.623 50 0 ECAALP NC(=O)C[N@@H+]1CC=C(C[NH+]2CCN(C(=O)c3cccs3)CC2)CC1 ZINC000065387418 295045642 /nfs/dbraw/zinc/04/56/42/295045642.db2.gz SALHRRUGKJJVQL-UHFFFAOYSA-N 2 2 348.472 0.623 50 0 ECAALP O[C@H](CN1CC[NH+](C[C@@H](O)c2ccccc2)CC1)C[NH+]1CCOCC1 ZINC000069739559 435961596 /nfs/dbraw/zinc/96/15/96/435961596.db2.gz PESLZVWUWINHKP-RTBURBONSA-N 2 2 349.475 0.031 50 0 ECAALP CC[C@H](O)C[NH+]1CCN(C(=O)c2ccnc(-n3cc[nH+]c3)c2)CC1 ZINC000071881002 436024144 /nfs/dbraw/zinc/02/41/44/436024144.db2.gz XIZMGLDEAKDVEO-HNNXBMFYSA-N 2 2 329.404 0.796 50 0 ECAALP CC[C@@H](O)C[NH+]1CCN(C(=O)c2ccnc(-n3cc[nH+]c3)c2)CC1 ZINC000071881011 436024928 /nfs/dbraw/zinc/02/49/28/436024928.db2.gz XIZMGLDEAKDVEO-OAHLLOKOSA-N 2 2 329.404 0.796 50 0 ECAALP CCC[NH+]1CCN(C(=O)c2cnc(N3CC[NH+](C)CC3)nc2C)CC1 ZINC000021637803 436112696 /nfs/dbraw/zinc/11/26/96/436112696.db2.gz WVFPEGIBKJOCPM-UHFFFAOYSA-N 2 2 346.479 0.705 50 0 ECAALP COCC(=O)NCc1cc2n(n1)CCC[N@H+](C[C@H]1CCC[NH2+]C1)C2 ZINC000082138946 436362988 /nfs/dbraw/zinc/36/29/88/436362988.db2.gz HFBHQBODTQZHOC-AWEZNQCLSA-N 2 2 335.452 0.351 50 0 ECAALP COCC(=O)NCc1cc2n(n1)CCC[N@@H+](C[C@H]1CCC[NH2+]C1)C2 ZINC000082138946 436362992 /nfs/dbraw/zinc/36/29/92/436362992.db2.gz HFBHQBODTQZHOC-AWEZNQCLSA-N 2 2 335.452 0.351 50 0 ECAALP CC[NH+]1CCC([NH2+]Cc2cc3n(n2)CCN(C(=O)N(C)C)C3)CC1 ZINC000082160552 436363198 /nfs/dbraw/zinc/36/31/98/436363198.db2.gz IAKZQEQDIPQNAA-UHFFFAOYSA-N 2 2 334.468 0.954 50 0 ECAALP C/C=C/C=C\C(=O)N(C)C1CC[NH+](CC(=O)N2CC[NH+](C)CC2)CC1 ZINC000096298253 436530340 /nfs/dbraw/zinc/53/03/40/436530340.db2.gz UITKBYLGNPIMSA-DEQVHDEQSA-N 2 2 348.491 0.816 50 0 ECAALP CC(C)[C@@H](C(=O)N1CC[NH+](C[C@H](C)O)CC1)[NH+]1C[C@@H](C)O[C@H](C)C1 ZINC000106662763 436600819 /nfs/dbraw/zinc/60/08/19/436600819.db2.gz PGWYCFUUUPEOLO-HZMVEIRTSA-N 2 2 341.496 0.645 50 0 ECAALP COCCN1CC[C@@]2(CN(Cc3[nH+]ccn3C)CC[N@@H+]2C)CCC1=O ZINC000108005111 436614200 /nfs/dbraw/zinc/61/42/00/436614200.db2.gz SSSUAQVTMOLYAK-GOSISDBHSA-N 2 2 349.479 0.565 50 0 ECAALP COCCN1CC[C@@]2(CN(Cc3[nH+]ccn3C)CC[N@H+]2C)CCC1=O ZINC000108005111 436614205 /nfs/dbraw/zinc/61/42/05/436614205.db2.gz SSSUAQVTMOLYAK-GOSISDBHSA-N 2 2 349.479 0.565 50 0 ECAALP CCc1ncc2c(n1)CN(c1cc(N3CC[NH+](C)CC3)nc(N)[nH+]1)C2 ZINC000067816921 436725169 /nfs/dbraw/zinc/72/51/69/436725169.db2.gz RUEZJXQMNMJAJK-UHFFFAOYSA-N 2 2 340.435 0.683 50 0 ECAALP O=C([C@@H]1Cc2ccccc2C[NH2+]1)N1CC[C@@H](C[NH+]2CCOCC2)C1 ZINC000237984697 436751317 /nfs/dbraw/zinc/75/13/17/436751317.db2.gz SUDIVBXQMIAKKB-YJBOKZPZSA-N 2 2 329.444 0.882 50 0 ECAALP CNC(=O)[C@@H]1C[C@@H](O)C[N@@H+]1C1CC[NH+](Cc2cccc(OC)c2)CC1 ZINC000257189024 436857284 /nfs/dbraw/zinc/85/72/84/436857284.db2.gz HDOCHNACWGGBQU-AEFFLSMTSA-N 2 2 347.459 0.841 50 0 ECAALP CNC(=O)[C@@H]1C[C@@H](O)C[N@H+]1C1CC[NH+](Cc2cccc(OC)c2)CC1 ZINC000257189024 436857288 /nfs/dbraw/zinc/85/72/88/436857288.db2.gz HDOCHNACWGGBQU-AEFFLSMTSA-N 2 2 347.459 0.841 50 0 ECAALP Cc1noc([C@@]23C[N@H+](CCO)C[C@@H]2CC[NH+](Cc2cccnc2)C3)n1 ZINC000257193505 436859435 /nfs/dbraw/zinc/85/94/35/436859435.db2.gz YNSHVAKQFJTOOQ-WMZOPIPTSA-N 2 2 343.431 0.841 50 0 ECAALP Cc1noc([C@@]23C[N@@H+](CCO)C[C@@H]2CC[NH+](Cc2cccnc2)C3)n1 ZINC000257193505 436859438 /nfs/dbraw/zinc/85/94/38/436859438.db2.gz YNSHVAKQFJTOOQ-WMZOPIPTSA-N 2 2 343.431 0.841 50 0 ECAALP Cc1noc([C@@]23C[NH+](CCO)C[C@@H]2CC[N@H+](Cc2cccnc2)C3)n1 ZINC000257193505 436859440 /nfs/dbraw/zinc/85/94/40/436859440.db2.gz YNSHVAKQFJTOOQ-WMZOPIPTSA-N 2 2 343.431 0.841 50 0 ECAALP Cc1noc([C@@]23C[NH+](CCO)C[C@@H]2CC[N@@H+](Cc2cccnc2)C3)n1 ZINC000257193505 436859442 /nfs/dbraw/zinc/85/94/42/436859442.db2.gz YNSHVAKQFJTOOQ-WMZOPIPTSA-N 2 2 343.431 0.841 50 0 ECAALP CC[NH+]1CCN(C(=O)[C@H](C)[N@@H+]2CCCC[C@H]2Cn2cncn2)CC1 ZINC000257365005 436877942 /nfs/dbraw/zinc/87/79/42/436877942.db2.gz DJOMPVOBXGRKGV-HOTGVXAUSA-N 2 2 334.468 0.685 50 0 ECAALP CC[NH+]1CCN(C(=O)[C@H](C)[N@H+]2CCCC[C@H]2Cn2cncn2)CC1 ZINC000257365005 436877944 /nfs/dbraw/zinc/87/79/44/436877944.db2.gz DJOMPVOBXGRKGV-HOTGVXAUSA-N 2 2 334.468 0.685 50 0 ECAALP C[C@H](c1ccccc1)[C@H](CNC(=O)C[NH+](C)C)NC(=O)C[NH+](C)C ZINC000577102285 438813015 /nfs/dbraw/zinc/81/30/15/438813015.db2.gz XPGLFSCGXBDXBC-ZBFHGGJFSA-N 2 2 334.464 0.514 50 0 ECAALP CC[N@@H+]1CCCC[C@@H]1CNC(=O)N1CC[NH+](CCn2cncn2)CC1 ZINC000534663463 439532517 /nfs/dbraw/zinc/53/25/17/439532517.db2.gz CUPKOGFGJWDWFD-MRXNPFEDSA-N 2 2 349.483 0.480 50 0 ECAALP CC[N@H+]1CCCC[C@@H]1CNC(=O)N1CC[NH+](CCn2cncn2)CC1 ZINC000534663463 439532521 /nfs/dbraw/zinc/53/25/21/439532521.db2.gz CUPKOGFGJWDWFD-MRXNPFEDSA-N 2 2 349.483 0.480 50 0 ECAALP OCC(CO)[NH+]1CCC(c2nnc(C[NH+]3CCCC3)n2C2CC2)CC1 ZINC000077428478 545691535 /nfs/dbraw/zinc/69/15/35/545691535.db2.gz FRGVHCZSOXNAQY-UHFFFAOYSA-N 2 2 349.479 0.741 50 0 ECAALP [NH3+]Cc1ccc(C(=O)N2CC[N@H+](Cc3ccncc3)C[C@H](O)C2)cc1 ZINC000097532186 545733463 /nfs/dbraw/zinc/73/34/63/545733463.db2.gz IXTPVRHCYCGSOC-SFHVURJKSA-N 2 2 340.427 0.859 50 0 ECAALP [NH3+]Cc1ccc(C(=O)N2CC[N@@H+](Cc3ccncc3)C[C@H](O)C2)cc1 ZINC000097532186 545733472 /nfs/dbraw/zinc/73/34/72/545733472.db2.gz IXTPVRHCYCGSOC-SFHVURJKSA-N 2 2 340.427 0.859 50 0 ECAALP CO[C@H]1C[C@@H](C[NH+](C)C)N(c2cc(NCc3cn[nH]n3)[nH+]cn2)C1 ZINC000685941532 549727715 /nfs/dbraw/zinc/72/77/15/549727715.db2.gz CRHUQWUMDWONFM-STQMWFEESA-N 2 2 332.412 0.362 50 0 ECAALP CO[C@H]1C[C@@H](C[NH+](C)C)N(c2cc(NCc3c[nH]nn3)[nH+]cn2)C1 ZINC000685941532 549727716 /nfs/dbraw/zinc/72/77/16/549727716.db2.gz CRHUQWUMDWONFM-STQMWFEESA-N 2 2 332.412 0.362 50 0 ECAALP C[C@@H]1C[N@H+](C)[C@@H](C)CN1C(=O)c1cccn1CC[NH+]1CCOCC1 ZINC000864058821 590053238 /nfs/dbraw/zinc/05/32/38/590053238.db2.gz VVVQJOTYDQDIGH-JKSUJKDBSA-N 2 2 334.464 0.985 50 0 ECAALP C[C@@H]1C[N@@H+](C)[C@@H](C)CN1C(=O)c1cccn1CC[NH+]1CCOCC1 ZINC000864058821 590053240 /nfs/dbraw/zinc/05/32/40/590053240.db2.gz VVVQJOTYDQDIGH-JKSUJKDBSA-N 2 2 334.464 0.985 50 0 ECAALP O=C(NCC[NH+]1CCOCC1)c1ccccc1NC(=O)[C@H]1CC[NH2+]C1 ZINC000055041905 214266883 /nfs/dbraw/zinc/26/68/83/214266883.db2.gz NLQXDQJOPACNLK-AWEZNQCLSA-N 2 2 346.431 0.297 50 0 ECAALP O=C1O[C@@H]2CN(Cc3[nH]cc[nH+]3)C[C@@H]2N1CCC[NH+]1CCOCC1 ZINC000067473509 215152495 /nfs/dbraw/zinc/15/24/95/215152495.db2.gz AMQRHEGNDQPVHJ-UONOGXRCSA-N 2 2 335.408 0.137 50 0 ECAALP CC[NH+](CC)Cc1cnc2c(C(=O)N3CC[NH+](C)CC3)cnn2c1 ZINC000067847568 215229967 /nfs/dbraw/zinc/22/99/67/215229967.db2.gz VCFZCRJQLFGCPX-UHFFFAOYSA-N 2 2 330.436 0.959 50 0 ECAALP CCNC(=O)[C@@H]1C[C@H]([NH3+])CN1C(=O)Cc1c(C)[nH+]c2ccccn21 ZINC000067908493 215247298 /nfs/dbraw/zinc/24/72/98/215247298.db2.gz KEFRINYOSUQMDW-JSGCOSHPSA-N 2 2 329.404 0.250 50 0 ECAALP Cn1c(C[NH+]2CCCC2)nnc1[C@@H]1CCCN(C(=O)C[NH+](C)C)C1 ZINC000072479458 216258649 /nfs/dbraw/zinc/25/86/49/216258649.db2.gz QMAIVTXHUQHYRM-CQSZACIVSA-N 2 2 334.468 0.679 50 0 ECAALP CCNc1ncc(C[NH+]2CCC(N3CC[NH+](CCO)CC3)CC2)cn1 ZINC000216199173 241174579 /nfs/dbraw/zinc/17/45/79/241174579.db2.gz WZYQQYSFDBFEGJ-UHFFFAOYSA-N 2 2 348.495 0.483 50 0 ECAALP OCC[N@@H+]1CCC[C@@H](N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)C1 ZINC000020453008 212131215 /nfs/dbraw/zinc/13/12/15/212131215.db2.gz MJPFXZFGIJHDSQ-QGZVFWFLSA-N 2 2 347.459 0.990 50 0 ECAALP OCC[N@H+]1CCC[C@@H](N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)C1 ZINC000020453008 212131217 /nfs/dbraw/zinc/13/12/17/212131217.db2.gz MJPFXZFGIJHDSQ-QGZVFWFLSA-N 2 2 347.459 0.990 50 0 ECAALP C/C=C/C=C/C(=O)N(C)C1CC[NH+](CC(=O)N2CC[NH+](C)CC2)CC1 ZINC000078787807 217120105 /nfs/dbraw/zinc/12/01/05/217120105.db2.gz UITKBYLGNPIMSA-YTXTXJHMSA-N 2 2 348.491 0.816 50 0 ECAALP CNS(=O)(=O)CCC[NH+]1CCN(c2cc(OC)cc[nH+]2)CC1 ZINC000078922669 217149652 /nfs/dbraw/zinc/14/96/52/217149652.db2.gz RMUCVINDKLCIPI-UHFFFAOYSA-N 2 2 328.438 0.152 50 0 ECAALP [NH3+]CCC(=O)N1CCC(c2nnc(Cn3cc[nH+]c3)n2C2CC2)CC1 ZINC000092061623 218111432 /nfs/dbraw/zinc/11/14/32/218111432.db2.gz YERNZSJKUOLYDM-UHFFFAOYSA-N 2 2 343.435 0.913 50 0 ECAALP CN(C)c1ccc(C[N@@H+]2C[C@H](CO)[C@H](C[NH+]3CCC(O)CC3)C2)cn1 ZINC000095369139 218301222 /nfs/dbraw/zinc/30/12/22/218301222.db2.gz JCVFXBNQSDGPGT-IAGOWNOFSA-N 2 2 348.491 0.645 50 0 ECAALP CN(C)c1ccc(C[N@H+]2C[C@H](CO)[C@H](C[NH+]3CCC(O)CC3)C2)cn1 ZINC000095369139 218301225 /nfs/dbraw/zinc/30/12/25/218301225.db2.gz JCVFXBNQSDGPGT-IAGOWNOFSA-N 2 2 348.491 0.645 50 0 ECAALP CC[N@@H+]1CCNC(=O)[C@H]1CC(=O)N(C)Cc1ccc2c(c1)C[NH+](C)C2 ZINC000299799966 258103453 /nfs/dbraw/zinc/10/34/53/258103453.db2.gz YAXNBPDLJXWQFR-QGZVFWFLSA-N 2 2 344.459 0.801 50 0 ECAALP CC[N@H+]1CCNC(=O)[C@H]1CC(=O)N(C)Cc1ccc2c(c1)C[NH+](C)C2 ZINC000299799966 258103455 /nfs/dbraw/zinc/10/34/55/258103455.db2.gz YAXNBPDLJXWQFR-QGZVFWFLSA-N 2 2 344.459 0.801 50 0 ECAALP CC[NH+]1CCNC(=O)[C@H]1CC(=O)N(C)Cc1ccc2c(c1)C[N@@H+](C)C2 ZINC000299799966 258103456 /nfs/dbraw/zinc/10/34/56/258103456.db2.gz YAXNBPDLJXWQFR-QGZVFWFLSA-N 2 2 344.459 0.801 50 0 ECAALP CC[NH+]1CCNC(=O)[C@H]1CC(=O)N(C)Cc1ccc2c(c1)C[N@H+](C)C2 ZINC000299799966 258103458 /nfs/dbraw/zinc/10/34/58/258103458.db2.gz YAXNBPDLJXWQFR-QGZVFWFLSA-N 2 2 344.459 0.801 50 0 ECAALP O=C(NCC[NH+]1CCOCC1)C1CC[NH+](Cc2ccccn2)CC1 ZINC000006136733 258051636 /nfs/dbraw/zinc/05/16/36/258051636.db2.gz NYVGCMJEMYEBJT-UHFFFAOYSA-N 2 2 332.448 0.742 50 0 ECAALP C[C@H]([C@H](C)[NH2+]CC(=O)NCC(C)(C)[NH+]1CCOCC1)n1cccn1 ZINC000069981525 435982848 /nfs/dbraw/zinc/98/28/48/435982848.db2.gz KYFWLGVVIXLJAO-LSDHHAIUSA-N 2 2 337.468 0.649 50 0 ECAALP COCC[NH+]1CCC(c2nnc(C[NH+]3CCC(O)CC3)n2C)CC1 ZINC000077519670 436241286 /nfs/dbraw/zinc/24/12/86/436241286.db2.gz UDDSTGMYNGCCES-UHFFFAOYSA-N 2 2 337.468 0.598 50 0 ECAALP CCn1c(C[NH+]2CCCC2)nnc1C1CCN(C(=O)CC[NH3+])CC1 ZINC000082109389 436362153 /nfs/dbraw/zinc/36/21/53/436362153.db2.gz WSDRTJOTXCDZBY-UHFFFAOYSA-N 2 2 334.468 0.949 50 0 ECAALP COCC[N@H+](C)C[C@@H]1CN(c2nc(N(C)C)c(C)c[nH+]2)C[C@@H]1CO ZINC000091460140 436451106 /nfs/dbraw/zinc/45/11/06/436451106.db2.gz PEUKBGBOBNJQMO-HUUCEWRRSA-N 2 2 337.468 0.474 50 0 ECAALP COCC[N@@H+](C)C[C@@H]1CN(c2nc(N(C)C)c(C)c[nH+]2)C[C@@H]1CO ZINC000091460140 436451110 /nfs/dbraw/zinc/45/11/10/436451110.db2.gz PEUKBGBOBNJQMO-HUUCEWRRSA-N 2 2 337.468 0.474 50 0 ECAALP Nc1ncccc1C[N@@H+]1CC[C@H]([NH+]2CCOCC2)[C@H](CCCO)C1 ZINC000091829782 436460448 /nfs/dbraw/zinc/46/04/48/436460448.db2.gz NWFBHZNWLWFPDU-WBVHZDCISA-N 2 2 334.464 0.959 50 0 ECAALP Nc1ncccc1C[N@H+]1CC[C@H]([NH+]2CCOCC2)[C@H](CCCO)C1 ZINC000091829782 436460450 /nfs/dbraw/zinc/46/04/50/436460450.db2.gz NWFBHZNWLWFPDU-WBVHZDCISA-N 2 2 334.464 0.959 50 0 ECAALP NC(=O)CC[N@@H+]1CCC[C@H](C[NH+]2CCN(c3ccccn3)CC2)C1 ZINC000058217935 436621632 /nfs/dbraw/zinc/62/16/32/436621632.db2.gz CJFFMJWRGFEMKQ-INIZCTEOSA-N 2 2 331.464 0.791 50 0 ECAALP NC(=O)CC[N@H+]1CCC[C@H](C[NH+]2CCN(c3ccccn3)CC2)C1 ZINC000058217935 436621634 /nfs/dbraw/zinc/62/16/34/436621634.db2.gz CJFFMJWRGFEMKQ-INIZCTEOSA-N 2 2 331.464 0.791 50 0 ECAALP Cc1cc(=O)[nH]c(NCC[NH2+]C[C@]2(O)CCC[N@@H+]3CCCC[C@@H]32)n1 ZINC000063856384 436646492 /nfs/dbraw/zinc/64/64/92/436646492.db2.gz LUKRKAVRIBDBEA-RHSMWYFYSA-N 2 2 335.452 0.459 50 0 ECAALP Cc1cc(=O)[nH]c(NCC[NH2+]C[C@]2(O)CCC[N@H+]3CCCC[C@@H]32)n1 ZINC000063856384 436646493 /nfs/dbraw/zinc/64/64/93/436646493.db2.gz LUKRKAVRIBDBEA-RHSMWYFYSA-N 2 2 335.452 0.459 50 0 ECAALP CCn1c(C[NH+]2CCC3(CCC(=O)N3)CC2)nnc1[C@H]1C[C@@H]([NH3+])C1 ZINC000223434223 436707360 /nfs/dbraw/zinc/70/73/60/436707360.db2.gz CASIKIBECCTOGU-JOCQHMNTSA-N 2 2 332.452 0.747 50 0 ECAALP Cc1noc(C)c1C[NH+]1CCN(C(=O)C[NH2+]C[C@@H]2CCCO2)CC1 ZINC000237605663 436740317 /nfs/dbraw/zinc/74/03/17/436740317.db2.gz FFANNFMSOVJFNF-HNNXBMFYSA-N 2 2 336.436 0.704 50 0 ECAALP Cn1c(Cn2cc[nH+]c2)nnc1C1CC[NH+](C[C@H]2[C@@H]3C[NH2+]C[C@H]23)CC1 ZINC000101906778 219171229 /nfs/dbraw/zinc/17/12/29/219171229.db2.gz JVFWRQLXAMHIKT-ZSHCYNCHSA-N 3 2 341.463 0.705 50 0 ECAALP C[NH+]1CCC2(CC1)CN(C(=O)CCC1=NNC(=O)CC1)CC[N@H+]2C ZINC000067818240 215220512 /nfs/dbraw/zinc/22/05/12/215220512.db2.gz WDDOEFQSNIVLHC-UHFFFAOYSA-N 2 2 335.452 0.271 50 0 ECAALP Cc1cc(NC(=O)C(=O)N2CCC[N@H+](C)C3(CC[NH+](C)CC3)C2)no1 ZINC000067820203 215220949 /nfs/dbraw/zinc/22/09/49/215220949.db2.gz NZCHTIFBFLFCQT-UHFFFAOYSA-N 2 2 349.435 0.550 50 0 ECAALP Cc1cc(NC(=O)C(=O)N2CCC[N@@H+](C)C3(CC[NH+](C)CC3)C2)no1 ZINC000067820203 215220952 /nfs/dbraw/zinc/22/09/52/215220952.db2.gz NZCHTIFBFLFCQT-UHFFFAOYSA-N 2 2 349.435 0.550 50 0 ECAALP C[NH+](C)[C@@H](CNC(=O)NCC[NH+]1CCOCC1)c1ccsc1 ZINC000040500986 213324486 /nfs/dbraw/zinc/32/44/86/213324486.db2.gz OGGBZXUTYOGOIQ-AWEZNQCLSA-N 2 2 326.466 0.982 50 0 ECAALP Cn1ccnc1C(=O)[C@@H]1CCC[N@H+](Cc2cc3n(n2)CC[NH2+]C3)C1 ZINC000072173701 216063752 /nfs/dbraw/zinc/06/37/52/216063752.db2.gz JHUYPUWXTLHYRB-CYBMUJFWSA-N 2 2 328.420 0.815 50 0 ECAALP Cn1ccnc1C(=O)[C@@H]1CCC[N@@H+](Cc2cc3n(n2)CC[NH2+]C3)C1 ZINC000072173701 216063755 /nfs/dbraw/zinc/06/37/55/216063755.db2.gz JHUYPUWXTLHYRB-CYBMUJFWSA-N 2 2 328.420 0.815 50 0 ECAALP Nc1nc(NCc2n[nH]c(=O)c3ccccc23)c2c([nH+]1)CC[NH2+]CC2 ZINC000072421080 216208771 /nfs/dbraw/zinc/20/87/71/216208771.db2.gz DMSWJAHJBKXBGR-UHFFFAOYSA-N 2 2 337.387 0.596 50 0 ECAALP Cc1[nH+]ccn1CCC(=O)N1C[C@H]2CC[C@@H]1C[N@H+](CC(=O)N(C)C)C2 ZINC000091690411 218048264 /nfs/dbraw/zinc/04/82/64/218048264.db2.gz GGUDZSSHFHQWRP-JKSUJKDBSA-N 2 2 347.463 0.593 50 0 ECAALP Cc1[nH+]ccn1CCC(=O)N1C[C@H]2CC[C@@H]1C[N@@H+](CC(=O)N(C)C)C2 ZINC000091690411 218048268 /nfs/dbraw/zinc/04/82/68/218048268.db2.gz GGUDZSSHFHQWRP-JKSUJKDBSA-N 2 2 347.463 0.593 50 0 ECAALP COCC[N@@H+]1CC[C@H](C(=O)N2CC[NH+](Cc3cccnc3)CC2)C1 ZINC000097474974 219028273 /nfs/dbraw/zinc/02/82/73/219028273.db2.gz QNZFWIQXEPONBC-KRWDZBQOSA-N 2 2 332.448 0.694 50 0 ECAALP COCC[N@H+]1CC[C@H](C(=O)N2CC[NH+](Cc3cccnc3)CC2)C1 ZINC000097474974 219028276 /nfs/dbraw/zinc/02/82/76/219028276.db2.gz QNZFWIQXEPONBC-KRWDZBQOSA-N 2 2 332.448 0.694 50 0 ECAALP C[N@@H+](Cc1nnnn1-c1ccccc1)CC1CC[NH+](CCO)CC1 ZINC000069738466 435961153 /nfs/dbraw/zinc/96/11/53/435961153.db2.gz MZHWBFJSCJUWEC-UHFFFAOYSA-N 2 2 330.436 0.798 50 0 ECAALP C[N@H+](Cc1nnnn1-c1ccccc1)CC1CC[NH+](CCO)CC1 ZINC000069738466 435961159 /nfs/dbraw/zinc/96/11/59/435961159.db2.gz MZHWBFJSCJUWEC-UHFFFAOYSA-N 2 2 330.436 0.798 50 0 ECAALP C[C@@H](O)C[NH+]1CCN(C(=O)[C@@H]2CCCN(c3cccc[nH+]3)C2)CC1 ZINC000069980931 435980327 /nfs/dbraw/zinc/98/03/27/435980327.db2.gz CCZFQJOVLXDZSJ-HZPDHXFCSA-N 2 2 332.448 0.823 50 0 ECAALP C[NH+](C)[C@@H](C[NH2+]C[C@@H]1CNc2c(C(N)=O)cnn2C1)c1ccccc1 ZINC000069590152 435951763 /nfs/dbraw/zinc/95/17/63/435951763.db2.gz CGYTVEIWKNBIMU-CJNGLKHVSA-N 2 2 342.447 0.916 50 0 ECAALP CCCCN(C)c1nc(N2CC[NH2+][C@H]3CS(=O)(=O)C[C@H]32)cc[nH+]1 ZINC000077436293 436238188 /nfs/dbraw/zinc/23/81/88/436238188.db2.gz NMPPQWGAGREQPW-QWHCGFSZSA-N 2 2 339.465 0.288 50 0 ECAALP Cn1cc[nH+]c1[C@@H](NC(=O)c1cn(CC[NH3+])nn1)c1ccccc1 ZINC000077537137 436243360 /nfs/dbraw/zinc/24/33/60/436243360.db2.gz WMGXSWSGUKODHN-AWEZNQCLSA-N 2 2 325.376 0.490 50 0 ECAALP CN(C)c1[nH+]cc(CNC(=O)N2CCN(c3cccc[nH+]3)CC2)n1C ZINC000083739317 436376589 /nfs/dbraw/zinc/37/65/89/436376589.db2.gz RCJLUIFOXZWUMS-UHFFFAOYSA-N 2 2 343.435 0.913 50 0 ECAALP Nc1nc(N2CCN(C(=O)C[NH+]3CCCC3)CC2)[nH+]c2ccccc12 ZINC000095449372 436493642 /nfs/dbraw/zinc/49/36/42/436493642.db2.gz DOBRHPXFNOICBM-UHFFFAOYSA-N 2 2 340.431 0.956 50 0 ECAALP C[NH+]1CCN(c2nc3cccnc3nc2N2CC[NH+](C)CC2)CC1 ZINC000096466411 436531846 /nfs/dbraw/zinc/53/18/46/436531846.db2.gz QRJUSYPHTZQJSG-UHFFFAOYSA-N 2 2 327.436 0.528 50 0 ECAALP [NH3+]C1CC(c2cc(N3CC[NH+](CC(=O)N4CCCC4)CC3)ncn2)C1 ZINC000220303908 436699258 /nfs/dbraw/zinc/69/92/58/436699258.db2.gz WYIYRZFUTRCYCS-UHFFFAOYSA-N 2 2 344.463 0.426 50 0 ECAALP CN(CCCn1cccn1)c1cc(N2CC[NH+](C)CC2)nc(N)[nH+]1 ZINC000065459953 436663795 /nfs/dbraw/zinc/66/37/95/436663795.db2.gz CFLHRNSOZVXUMC-UHFFFAOYSA-N 2 2 330.440 0.534 50 0 ECAALP C[N@@H+]1CCN(c2cc(N)[nH+]cn2)C[C@]12CCC(=O)N(CC1CC1)CC2 ZINC000230175659 536419459 /nfs/dbraw/zinc/41/94/59/536419459.db2.gz XXSCRKKBLRYCCR-GOSISDBHSA-N 2 2 344.463 0.972 50 0 ECAALP C[N@H+]1CCN(c2cc(N)[nH+]cn2)C[C@]12CCC(=O)N(CC1CC1)CC2 ZINC000230175659 536419460 /nfs/dbraw/zinc/41/94/60/536419460.db2.gz XXSCRKKBLRYCCR-GOSISDBHSA-N 2 2 344.463 0.972 50 0 ECAALP COCC[N@@H+]1CC[C@@H](CNC(=O)N2CCN(c3cccc[nH+]3)CC2)C1 ZINC000069347722 215381621 /nfs/dbraw/zinc/38/16/21/215381621.db2.gz RSOMTNZFRMKVHW-INIZCTEOSA-N 2 2 347.463 0.882 50 0 ECAALP COCC[N@H+]1CC[C@@H](CNC(=O)N2CCN(c3cccc[nH+]3)CC2)C1 ZINC000069347722 215381622 /nfs/dbraw/zinc/38/16/22/215381622.db2.gz RSOMTNZFRMKVHW-INIZCTEOSA-N 2 2 347.463 0.882 50 0 ECAALP COc1ccccc1C[N@@H+]1CCNC(=O)[C@@H]1CC(=O)NCC[NH+](C)C ZINC000072149676 216036782 /nfs/dbraw/zinc/03/67/82/216036782.db2.gz QKOHTKSXRSOCPE-HNNXBMFYSA-N 2 2 348.447 0.064 50 0 ECAALP COc1ccccc1C[N@H+]1CCNC(=O)[C@@H]1CC(=O)NCC[NH+](C)C ZINC000072149676 216036786 /nfs/dbraw/zinc/03/67/86/216036786.db2.gz QKOHTKSXRSOCPE-HNNXBMFYSA-N 2 2 348.447 0.064 50 0 ECAALP O[C@H]1CN(Cc2[nH]cc[nH+]2)C[C@@H]1[NH+]1CCC(CCn2cccn2)CC1 ZINC000072472993 216250151 /nfs/dbraw/zinc/25/01/51/216250151.db2.gz KJOFFDVENCBBEQ-IRXDYDNUSA-N 2 2 344.463 0.954 50 0 ECAALP CN(C)c1ccc(C[NH+]2CCC(N3CC[NH+](CCO)CC3)CC2)cn1 ZINC000215075584 241106454 /nfs/dbraw/zinc/10/64/54/241106454.db2.gz ZKKOYGAOAVAJOX-UHFFFAOYSA-N 2 2 347.507 0.722 50 0 ECAALP Cc1ccc(NC(=O)[C@@H]2CC(=O)NC(N3CC[NH+](C)CC3)=[NH+]2)cc1C ZINC000019727870 212058032 /nfs/dbraw/zinc/05/80/32/212058032.db2.gz PBDPKXZIMMQJDC-HNNXBMFYSA-N 2 2 343.431 0.734 50 0 ECAALP O=C(C[N@@H+]1CC[C@H](CNc2cccc[nH+]2)C1)N[C@H]1CCCCNC1=O ZINC000225343156 436710724 /nfs/dbraw/zinc/71/07/24/436710724.db2.gz KQEWKXXVRSLBNF-CABCVRRESA-N 2 2 345.447 0.600 50 0 ECAALP O=C(C[N@H+]1CC[C@H](CNc2cccc[nH+]2)C1)N[C@H]1CCCCNC1=O ZINC000225343156 436710727 /nfs/dbraw/zinc/71/07/27/436710727.db2.gz KQEWKXXVRSLBNF-CABCVRRESA-N 2 2 345.447 0.600 50 0 ECAALP C[NH+]1CCN(C(=O)[C@@H]2CCCN2C(=O)[C@H]([NH3+])c2ccccc2)CC1 ZINC000237198653 436726735 /nfs/dbraw/zinc/72/67/35/436726735.db2.gz BXCQOUOYIOQDMR-JKSUJKDBSA-N 2 2 330.432 0.451 50 0 ECAALP C[N@@H+]1CCC[C@@H]1C(=O)N1CC[NH+](CCO[C@H]2CCCCO2)CC1 ZINC000248856842 436812397 /nfs/dbraw/zinc/81/23/97/436812397.db2.gz ZDJHCSBLBWFWSQ-CVEARBPZSA-N 2 2 325.453 0.768 50 0 ECAALP C[N@H+]1CCC[C@@H]1C(=O)N1CC[NH+](CCO[C@H]2CCCCO2)CC1 ZINC000248856842 436812400 /nfs/dbraw/zinc/81/24/00/436812400.db2.gz ZDJHCSBLBWFWSQ-CVEARBPZSA-N 2 2 325.453 0.768 50 0 ECAALP CC[N@@H+]1CCC[C@@H]1CN1C[C@@H](C(=O)Nc2ccc(N)[nH+]c2)CC1=O ZINC000246569265 436780885 /nfs/dbraw/zinc/78/08/85/436780885.db2.gz BKGGIKQLHYJYRI-GXTWGEPZSA-N 2 2 331.420 0.935 50 0 ECAALP CC[N@H+]1CCC[C@@H]1CN1C[C@@H](C(=O)Nc2ccc(N)[nH+]c2)CC1=O ZINC000246569265 436780887 /nfs/dbraw/zinc/78/08/87/436780887.db2.gz BKGGIKQLHYJYRI-GXTWGEPZSA-N 2 2 331.420 0.935 50 0 ECAALP C[C@H](C(=O)NC1CC[NH+](Cc2ccccc2)CC1)[N@H+](C)CC(N)=O ZINC000052831365 214148442 /nfs/dbraw/zinc/14/84/42/214148442.db2.gz HRHNNQHSBISZJK-CQSZACIVSA-N 2 2 332.448 0.573 50 0 ECAALP C[C@H](C(=O)NC1CC[NH+](Cc2ccccc2)CC1)[N@@H+](C)CC(N)=O ZINC000052831365 214148445 /nfs/dbraw/zinc/14/84/45/214148445.db2.gz HRHNNQHSBISZJK-CQSZACIVSA-N 2 2 332.448 0.573 50 0 ECAALP C[N@@H+]1CCC[C@H](C[NH+]2CCN(Cc3cc4n(n3)CC[NH2+]C4)CC2)C1 ZINC000072167378 216058273 /nfs/dbraw/zinc/05/82/73/216058273.db2.gz ARHRKWBZRFTZNZ-INIZCTEOSA-N 3 2 332.496 0.446 50 0 ECAALP C[N@H+]1CCC[C@H](C[NH+]2CCN(Cc3cc4n(n3)CC[NH2+]C4)CC2)C1 ZINC000072167378 216058276 /nfs/dbraw/zinc/05/82/76/216058276.db2.gz ARHRKWBZRFTZNZ-INIZCTEOSA-N 3 2 332.496 0.446 50 0 ECAALP Nc1nc2c(c(N3CCC[C@H](Cn4cc[nH+]c4)C3)n1)CC[NH2+]CC2 ZINC000072462524 216243941 /nfs/dbraw/zinc/24/39/41/216243941.db2.gz ZLNBQIHICPEOFC-CYBMUJFWSA-N 2 2 327.436 0.860 50 0 ECAALP Nc1nc(N2CCC(O)(Cn3cc[nH+]c3)CC2)cc([C@H]2C[C@@H](O)C2)[nH+]1 ZINC000243932090 243031623 /nfs/dbraw/zinc/03/16/23/243031623.db2.gz BSMADMVKPMGWRS-BETUJISGSA-N 2 2 344.419 0.525 50 0 ECAALP C[NH+]1CCN(C[C@@H]2C[N@H+](Cc3nc4ccccc4[nH]3)C[C@@H]2CO)CC1 ZINC000091644671 218037834 /nfs/dbraw/zinc/03/78/34/218037834.db2.gz VCHMVXVVSBYESG-HZPDHXFCSA-N 2 2 343.475 0.851 50 0 ECAALP C[NH+]1CCN(C[C@@H]2C[N@@H+](Cc3nc4ccccc4[nH]3)C[C@@H]2CO)CC1 ZINC000091644671 218037837 /nfs/dbraw/zinc/03/78/37/218037837.db2.gz VCHMVXVVSBYESG-HZPDHXFCSA-N 2 2 343.475 0.851 50 0 ECAALP C[NH+](C)[C@@H](C(=O)NCCC[N@@H+]1CCNC(=O)C1)c1cccc(F)c1 ZINC000095363248 218295475 /nfs/dbraw/zinc/29/54/75/218295475.db2.gz VZGCCIYGUGEWQP-MRXNPFEDSA-N 2 2 336.411 0.367 50 0 ECAALP C[NH+](C)[C@@H](C(=O)NCCC[N@H+]1CCNC(=O)C1)c1cccc(F)c1 ZINC000095363248 218295478 /nfs/dbraw/zinc/29/54/78/218295478.db2.gz VZGCCIYGUGEWQP-MRXNPFEDSA-N 2 2 336.411 0.367 50 0 ECAALP C[NH+]1CCN(c2cc(-c3ccc(S(C)(=O)=O)cc3)[nH+]c(N)n2)CC1 ZINC000097294885 219009934 /nfs/dbraw/zinc/00/99/34/219009934.db2.gz JEYWKXDPYBDIOY-UHFFFAOYSA-N 2 2 347.444 0.881 50 0 ECAALP C[NH+]1CCN(CC(=O)Nc2ccc(N3CC[NH+](C)CC3)c(F)c2)CC1 ZINC000020405851 436110681 /nfs/dbraw/zinc/11/06/81/436110681.db2.gz HVOAMGPPLKLNJV-UHFFFAOYSA-N 2 2 349.454 0.763 50 0 ECAALP CC[NH+]1CCN(C(=O)c2cnc(N3CC[NH+](CC)CC3)nc2C)CC1 ZINC000021638451 436113907 /nfs/dbraw/zinc/11/39/07/436113907.db2.gz JAXPSIBAUSHIHV-UHFFFAOYSA-N 2 2 346.479 0.705 50 0 ECAALP O=C(NCc1cc2n(n1)CC[NH2+]C2)[C@@H]1CCCN(c2cccc[nH+]2)C1 ZINC000082087105 436362175 /nfs/dbraw/zinc/36/21/75/436362175.db2.gz WGZNSAWTKRIHAT-CQSZACIVSA-N 2 2 340.431 0.914 50 0 ECAALP CCC(=O)N1CCN(c2cc(N3CC[NH+](C)CC3)nc(C)[nH+]2)CC1 ZINC000082230445 436364182 /nfs/dbraw/zinc/36/41/82/436364182.db2.gz KRXAWZRBLOUZIE-UHFFFAOYSA-N 2 2 332.452 0.595 50 0 ECAALP CCN(CC)C(=O)[C@@H]1C[C@@H](NC(=O)Cn2c[nH+]c(C)c2C)C[N@@H+]1C ZINC000096131215 436515554 /nfs/dbraw/zinc/51/55/54/436515554.db2.gz CNWIPTULNBKAFQ-CABCVRRESA-N 2 2 335.452 0.557 50 0 ECAALP CCN(CC)C(=O)[C@@H]1C[C@@H](NC(=O)Cn2c[nH+]c(C)c2C)C[N@H+]1C ZINC000096131215 436515559 /nfs/dbraw/zinc/51/55/59/436515559.db2.gz CNWIPTULNBKAFQ-CABCVRRESA-N 2 2 335.452 0.557 50 0 ECAALP C[C@@H](O)C[NH+]1CCC(CN(C)C(=O)NCC[NH+]2CCOCC2)CC1 ZINC000095461025 436493664 /nfs/dbraw/zinc/49/36/64/436493664.db2.gz UTFKZKOVSMIALO-OAHLLOKOSA-N 2 2 342.484 0.053 50 0 ECAALP NC(=O)Cn1cc[nH+]c1C1CC[NH+](CC(=O)NC2CCCCC2)CC1 ZINC000095502926 436497329 /nfs/dbraw/zinc/49/73/29/436497329.db2.gz YMKUUIPSCXEAMF-UHFFFAOYSA-N 2 2 347.463 0.997 50 0 ECAALP CNS(=O)(=O)c1ccc([C@H](C)[NH2+]C[C@@H]2C[N@H+](C)CCN2C)cc1 ZINC000096477463 436531863 /nfs/dbraw/zinc/53/18/63/436531863.db2.gz CPQNBVMMHUFNIV-DZGCQCFKSA-N 2 2 340.493 0.491 50 0 ECAALP CNS(=O)(=O)c1ccc([C@H](C)[NH2+]C[C@@H]2C[N@@H+](C)CCN2C)cc1 ZINC000096477463 436531865 /nfs/dbraw/zinc/53/18/65/436531865.db2.gz CPQNBVMMHUFNIV-DZGCQCFKSA-N 2 2 340.493 0.491 50 0 ECAALP C[N@@H+]1CCO[C@@H](CNC(=O)N2CC[NH+](Cc3cccs3)CC2)C1 ZINC000104799625 436564197 /nfs/dbraw/zinc/56/41/97/436564197.db2.gz UDTPQRHEBPGEJU-AWEZNQCLSA-N 2 2 338.477 0.906 50 0 ECAALP C[N@H+]1CCO[C@@H](CNC(=O)N2CC[NH+](Cc3cccs3)CC2)C1 ZINC000104799625 436564201 /nfs/dbraw/zinc/56/42/01/436564201.db2.gz UDTPQRHEBPGEJU-AWEZNQCLSA-N 2 2 338.477 0.906 50 0 ECAALP CN(Cc1nc(=O)c2sccc2[nH]1)C(=O)[C@@]12C[NH2+]C[C@@H]1C[N@H+](C)C2 ZINC000065370480 436655299 /nfs/dbraw/zinc/65/52/99/436655299.db2.gz WUNJUXWEKHKIKF-QLJPJBMISA-N 2 2 347.444 0.094 50 0 ECAALP CN(Cc1nc(=O)c2sccc2[nH]1)C(=O)[C@@]12C[NH2+]C[C@@H]1C[N@@H+](C)C2 ZINC000065370480 436655303 /nfs/dbraw/zinc/65/53/03/436655303.db2.gz WUNJUXWEKHKIKF-QLJPJBMISA-N 2 2 347.444 0.094 50 0 ECAALP CN(c1ccccc1C[N@@H+]1CCO[C@@H](C(N)=O)C1)C1CC[NH+](C)CC1 ZINC000222076491 436702205 /nfs/dbraw/zinc/70/22/05/436702205.db2.gz KONBUVRQMOUIBY-GOSISDBHSA-N 2 2 346.475 0.903 50 0 ECAALP COc1ccc([C@H](NC(=O)[C@@H]2C[NH2+]CCO2)c2[nH+]ccn2C)cc1 ZINC000237352696 436731887 /nfs/dbraw/zinc/73/18/87/436731887.db2.gz AEKMTIYKTCZQGB-GJZGRUSLSA-N 2 2 330.388 0.623 50 0 ECAALP Cn1cc[nH+]c1CN1CC[NH+](C[C@@H](O)COC[C@@H]2CCCO2)CC1 ZINC000069452807 436773976 /nfs/dbraw/zinc/77/39/76/436773976.db2.gz CVYLUYYQJDCXAG-CVEARBPZSA-N 2 2 338.452 0.094 50 0 ECAALP Cn1ncc2c1nc[nH+]c2NCCCC[NH+]1CCC(C(N)=O)CC1 ZINC000052035605 214113819 /nfs/dbraw/zinc/11/38/19/214113819.db2.gz KSQDACGJLTZBBP-UHFFFAOYSA-N 2 2 331.424 0.753 50 0 ECAALP C[NH+]1CCC2(CC1)CN(C(=O)COC[C@H]1CCCO1)CCC[N@@H+]2C ZINC000067447042 215146335 /nfs/dbraw/zinc/14/63/35/215146335.db2.gz UHVGWXNMNBDZNG-MRXNPFEDSA-N 2 2 339.480 0.811 50 0 ECAALP C[NH+]1CCC2(CC1)CN(C(=O)COC[C@H]1CCCO1)CCC[N@H+]2C ZINC000067447042 215146336 /nfs/dbraw/zinc/14/63/36/215146336.db2.gz UHVGWXNMNBDZNG-MRXNPFEDSA-N 2 2 339.480 0.811 50 0 ECAALP C[N@H+](CC(=O)N(Cc1cocn1)Cc1cocn1)C1CC[NH2+]CC1 ZINC000215344315 241119012 /nfs/dbraw/zinc/11/90/12/241119012.db2.gz WXSHIXQCWJXFCM-UHFFFAOYSA-N 2 2 333.392 0.875 50 0 ECAALP C[N@@H+](CC(=O)N(Cc1cocn1)Cc1cocn1)C1CC[NH2+]CC1 ZINC000215344315 241119016 /nfs/dbraw/zinc/11/90/16/241119016.db2.gz WXSHIXQCWJXFCM-UHFFFAOYSA-N 2 2 333.392 0.875 50 0 ECAALP O=C(C[NH+]1CCC(O)CC1)Nc1ccc(C[NH+]2CCOCC2)cc1 ZINC000020950990 212193448 /nfs/dbraw/zinc/19/34/48/212193448.db2.gz HTMQUHGLQHTKPH-UHFFFAOYSA-N 2 2 333.432 0.914 50 0 ECAALP CC[NH+]1CCN(C2=[NH+][C@@H](C(=O)Nc3ccc(C)cc3)CC(=O)N2)CC1 ZINC000020059523 212099102 /nfs/dbraw/zinc/09/91/02/212099102.db2.gz XTZYMEUPWAQBFM-OAHLLOKOSA-N 2 2 343.431 0.816 50 0 ECAALP O=C(NCCC[NH+]1CCOCC1)c1ccc(C[NH+]2CCOCC2)cc1 ZINC000020051310 212097914 /nfs/dbraw/zinc/09/79/14/212097914.db2.gz ANBKAYCWVNUTJM-UHFFFAOYSA-N 2 2 347.459 0.971 50 0 ECAALP COc1ccc(F)c(C[N@@H+]2C[C@H](CO)[C@H](C[NH+](C)CCO)C2)c1 ZINC000091847006 218076098 /nfs/dbraw/zinc/07/60/98/218076098.db2.gz FSGAXLCWIPQBQW-HUUCEWRRSA-N 2 2 326.412 0.799 50 0 ECAALP COc1ccc(F)c(C[N@H+]2C[C@H](CO)[C@H](C[NH+](C)CCO)C2)c1 ZINC000091847006 218076101 /nfs/dbraw/zinc/07/61/01/218076101.db2.gz FSGAXLCWIPQBQW-HUUCEWRRSA-N 2 2 326.412 0.799 50 0 ECAALP COc1ccc(F)c(C[NH+]2C[C@H](CO)[C@H](C[N@H+](C)CCO)C2)c1 ZINC000091847006 218076104 /nfs/dbraw/zinc/07/61/04/218076104.db2.gz FSGAXLCWIPQBQW-HUUCEWRRSA-N 2 2 326.412 0.799 50 0 ECAALP COc1ccc(F)c(C[NH+]2C[C@H](CO)[C@H](C[N@@H+](C)CCO)C2)c1 ZINC000091847006 218076107 /nfs/dbraw/zinc/07/61/07/218076107.db2.gz FSGAXLCWIPQBQW-HUUCEWRRSA-N 2 2 326.412 0.799 50 0 ECAALP CCN1CC[NH+](C[C@@H]2CN(c3nc(NC)cc(C)[nH+]3)C[C@@H]2CO)CC1 ZINC000095380059 218312161 /nfs/dbraw/zinc/31/21/61/218312161.db2.gz IARGWABBJPMDSL-HZPDHXFCSA-N 2 2 348.495 0.509 50 0 ECAALP C[N@H+](CC(=O)NC[C@H]1Cc2ccccc2C[NH+]1C)C1CC[NH2+]CC1 ZINC000299760951 258077664 /nfs/dbraw/zinc/07/76/64/258077664.db2.gz SDMYRNUNWKXXRI-GOSISDBHSA-N 3 2 330.476 0.843 50 0 ECAALP C[N@@H+](CC(=O)NC[C@H]1Cc2ccccc2C[NH+]1C)C1CC[NH2+]CC1 ZINC000299760951 258077666 /nfs/dbraw/zinc/07/76/66/258077666.db2.gz SDMYRNUNWKXXRI-GOSISDBHSA-N 3 2 330.476 0.843 50 0 ECAALP C[NH+](CC(=O)NC[C@H]1Cc2ccccc2C[N@@H+]1C)C1CC[NH2+]CC1 ZINC000299760951 258077667 /nfs/dbraw/zinc/07/76/67/258077667.db2.gz SDMYRNUNWKXXRI-GOSISDBHSA-N 3 2 330.476 0.843 50 0 ECAALP C[NH+](CC(=O)NC[C@H]1Cc2ccccc2C[N@H+]1C)C1CC[NH2+]CC1 ZINC000299760951 258077668 /nfs/dbraw/zinc/07/76/68/258077668.db2.gz SDMYRNUNWKXXRI-GOSISDBHSA-N 3 2 330.476 0.843 50 0 ECAALP Cn1c2ccccc2[n+](C)c1C[C@@H]1C([N+](=O)[O-])=CN=C2[NH+]=CNN21 ZINC000013005264 274889106 /nfs/dbraw/zinc/88/91/06/274889106.db2.gz PAVCZAFHNVZBTE-GFCCVEGCSA-N 2 2 326.340 0.250 50 0 ECAALP C[NH+](C)C1(CNC(=O)N2CC[C@H]([NH+]3CCOCC3)C2)CCOCC1 ZINC000173892649 276752875 /nfs/dbraw/zinc/75/28/75/276752875.db2.gz VGIJCNJJJSGCAV-HNNXBMFYSA-N 2 2 340.468 0.213 50 0 ECAALP Cn1ncc2c1nc[nH+]c2N1CCN(C(=O)C[NH+]2CCCCC2)CC1 ZINC000025404416 436150773 /nfs/dbraw/zinc/15/07/73/436150773.db2.gz PHSNWFSLZXTMHM-UHFFFAOYSA-N 2 2 343.435 0.498 50 0 ECAALP Cn1c(C[NH+](C)C)nnc1[C@H]1CCCN(C(=O)N2CC[NH+](C)CC2)C1 ZINC000077419314 436236373 /nfs/dbraw/zinc/23/63/73/436236373.db2.gz WWVLXYCOMKJPHE-AWEZNQCLSA-N 2 2 349.483 0.424 50 0 ECAALP Cn1c(C[NH+](C)C)nnc1C1CCN(C(=O)Cn2cc[nH+]c2)CC1 ZINC000077285195 436230893 /nfs/dbraw/zinc/23/08/93/436230893.db2.gz VMJKEDAQOZHXDK-UHFFFAOYSA-N 2 2 331.424 0.479 50 0 ECAALP Cc1[nH+]ccn1CCC[NH+]1CCN([C@@H](C)C(=O)N2CCOCC2)CC1 ZINC000096485956 436532296 /nfs/dbraw/zinc/53/22/96/436532296.db2.gz BXJRRQOAKGXOJL-INIZCTEOSA-N 2 2 349.479 0.447 50 0 ECAALP O=S1(=O)C=C[C@@H]([NH2+]Cc2cnn(CC[NH+]3CCSCC3)c2)C1 ZINC000065370879 436656070 /nfs/dbraw/zinc/65/60/70/436656070.db2.gz GHARPWDLMBEINN-CQSZACIVSA-N 2 2 342.490 0.332 50 0 ECAALP C[C@H]1CN(C(=O)[C@H]2CCC[NH+]2C2CCOCC2)CC[N@@H+]1CCO ZINC000249507028 436821816 /nfs/dbraw/zinc/82/18/16/436821816.db2.gz LEMNAYYOEKEORE-GOEBONIOSA-N 2 2 325.453 0.155 50 0 ECAALP C[C@H]1CN(C(=O)[C@H]2CCC[NH+]2C2CCOCC2)CC[N@H+]1CCO ZINC000249507028 436821819 /nfs/dbraw/zinc/82/18/19/436821819.db2.gz LEMNAYYOEKEORE-GOEBONIOSA-N 2 2 325.453 0.155 50 0 ECAALP C[C@H]1CN(C(=O)[C@H]2CCC[N@@H+]2C2CCOCC2)CC[NH+]1CCO ZINC000249507028 436821820 /nfs/dbraw/zinc/82/18/20/436821820.db2.gz LEMNAYYOEKEORE-GOEBONIOSA-N 2 2 325.453 0.155 50 0 ECAALP C[C@H]1CN(C(=O)[C@H]2CCC[N@H+]2C2CCOCC2)CC[NH+]1CCO ZINC000249507028 436821822 /nfs/dbraw/zinc/82/18/22/436821822.db2.gz LEMNAYYOEKEORE-GOEBONIOSA-N 2 2 325.453 0.155 50 0 ECAALP Cc1nc(N2CCC(=O)N(CC[NH+](C)C)CC2)cc([C@@H]2CCOC2)[nH+]1 ZINC000426623004 438067542 /nfs/dbraw/zinc/06/75/42/438067542.db2.gz OYHOYCLMDSZFCS-OAHLLOKOSA-N 2 2 347.463 0.889 50 0 ECAALP C[N@@H+]1CCC[C@H]1CCNC(=O)c1cc(C[NH+]2CCC(O)CC2)on1 ZINC000067755252 215203102 /nfs/dbraw/zinc/20/31/02/215203102.db2.gz FFGLKXMJDIASKA-ZDUSSCGKSA-N 2 2 336.436 0.845 50 0 ECAALP C[N@H+]1CCC[C@H]1CCNC(=O)c1cc(C[NH+]2CCC(O)CC2)on1 ZINC000067755252 215203104 /nfs/dbraw/zinc/20/31/04/215203104.db2.gz FFGLKXMJDIASKA-ZDUSSCGKSA-N 2 2 336.436 0.845 50 0 ECAALP COc1ccc(C(=O)N2C[C@@H](O)[C@H]([NH2+]CCc3c[nH]c[nH+]3)C2)cc1 ZINC000072143248 216028743 /nfs/dbraw/zinc/02/87/43/216028743.db2.gz NQRWXSVYLOYEOP-HZPDHXFCSA-N 2 2 330.388 0.436 50 0 ECAALP COc1ccc(C(=O)N2C[C@@H](O)[C@H]([NH2+]CCc3c[nH+]c[nH]3)C2)cc1 ZINC000072143248 216028746 /nfs/dbraw/zinc/02/87/46/216028746.db2.gz NQRWXSVYLOYEOP-HZPDHXFCSA-N 2 2 330.388 0.436 50 0 ECAALP CC[N@@H+]1CCC[C@H](C[NH+]2CCN(c3ccnc4nncn43)CC2)C1 ZINC000216168196 241170409 /nfs/dbraw/zinc/17/04/09/241170409.db2.gz SDMAUSDOWKYUOY-HNNXBMFYSA-N 2 2 329.452 0.978 50 0 ECAALP CC[N@H+]1CCC[C@H](C[NH+]2CCN(c3ccnc4nncn43)CC2)C1 ZINC000216168196 241170416 /nfs/dbraw/zinc/17/04/16/241170416.db2.gz SDMAUSDOWKYUOY-HNNXBMFYSA-N 2 2 329.452 0.978 50 0 ECAALP CC(C)[C@@H]1CN(c2cc(N)[nH+]c(N3CCOCC3)n2)C[C@H]1[NH+](C)C ZINC000091644110 218038269 /nfs/dbraw/zinc/03/82/69/218038269.db2.gz ZMPUHOMWMNQWTL-UONOGXRCSA-N 2 2 334.468 0.918 50 0 ECAALP CC(=O)NCC(=O)N(C)[C@@H]1CCCC[C@@H]1[N@H+](C)C1CC[NH+](C)CC1 ZINC000095438368 218381952 /nfs/dbraw/zinc/38/19/52/218381952.db2.gz CSEQONISGUVYND-DLBZAZTESA-N 2 2 338.496 0.918 50 0 ECAALP CC(=O)NCC(=O)N(C)[C@@H]1CCCC[C@@H]1[N@@H+](C)C1CC[NH+](C)CC1 ZINC000095438368 218381954 /nfs/dbraw/zinc/38/19/54/218381954.db2.gz CSEQONISGUVYND-DLBZAZTESA-N 2 2 338.496 0.918 50 0 ECAALP CC[N@@H+]1CCNC(=O)[C@@H]1CC(=O)N(C)Cc1ccc2c(c1)C[NH+](C)C2 ZINC000299799963 258103340 /nfs/dbraw/zinc/10/33/40/258103340.db2.gz YAXNBPDLJXWQFR-KRWDZBQOSA-N 2 2 344.459 0.801 50 0 ECAALP CC[N@H+]1CCNC(=O)[C@@H]1CC(=O)N(C)Cc1ccc2c(c1)C[NH+](C)C2 ZINC000299799963 258103342 /nfs/dbraw/zinc/10/33/42/258103342.db2.gz YAXNBPDLJXWQFR-KRWDZBQOSA-N 2 2 344.459 0.801 50 0 ECAALP CC[NH+]1CCNC(=O)[C@@H]1CC(=O)N(C)Cc1ccc2c(c1)C[N@@H+](C)C2 ZINC000299799963 258103344 /nfs/dbraw/zinc/10/33/44/258103344.db2.gz YAXNBPDLJXWQFR-KRWDZBQOSA-N 2 2 344.459 0.801 50 0 ECAALP CC[NH+]1CCNC(=O)[C@@H]1CC(=O)N(C)Cc1ccc2c(c1)C[N@H+](C)C2 ZINC000299799963 258103346 /nfs/dbraw/zinc/10/33/46/258103346.db2.gz YAXNBPDLJXWQFR-KRWDZBQOSA-N 2 2 344.459 0.801 50 0 ECAALP Cc1noc(C)c1C[N@@H+]1CC[C@@H](NC(=O)C[NH+]2CCCC2)[C@H](O)C1 ZINC000299803200 258105922 /nfs/dbraw/zinc/10/59/22/258105922.db2.gz ZYLXEXZNAGPYNX-HZPDHXFCSA-N 2 2 336.436 0.439 50 0 ECAALP Cc1noc(C)c1C[N@H+]1CC[C@@H](NC(=O)C[NH+]2CCCC2)[C@H](O)C1 ZINC000299803200 258105924 /nfs/dbraw/zinc/10/59/24/258105924.db2.gz ZYLXEXZNAGPYNX-HZPDHXFCSA-N 2 2 336.436 0.439 50 0 ECAALP C[NH+](C)C1(CNC(=O)[C@H]2COCC[N@@H+]2CC2CCC2)CCOCC1 ZINC000187354249 289056485 /nfs/dbraw/zinc/05/64/85/289056485.db2.gz LVILVJOCXSVXAX-MRXNPFEDSA-N 2 2 339.480 0.714 50 0 ECAALP C[NH+](C)C1(CNC(=O)[C@H]2COCC[N@H+]2CC2CCC2)CCOCC1 ZINC000187354249 289056486 /nfs/dbraw/zinc/05/64/86/289056486.db2.gz LVILVJOCXSVXAX-MRXNPFEDSA-N 2 2 339.480 0.714 50 0 ECAALP C[C@H](O)C[NH+]1CCN(C(=O)[C@@H]2CCCN(c3cccc[nH+]3)C2)CC1 ZINC000069980927 435979023 /nfs/dbraw/zinc/97/90/23/435979023.db2.gz CCZFQJOVLXDZSJ-JKSUJKDBSA-N 2 2 332.448 0.823 50 0 ECAALP CC(C)(O)C[NH+]1CCN(C(=O)c2ccnc(-n3cc[nH+]c3)c2)CC1 ZINC000072269654 436039842 /nfs/dbraw/zinc/03/98/42/436039842.db2.gz BUPXNVXCBRAKKP-UHFFFAOYSA-N 2 2 329.404 0.796 50 0 ECAALP Cc1nn(C)c(C)c1C[NH+]1CCN(C[C@]2(O)CCC[N@H+](C)C2)CC1 ZINC000041123505 436268307 /nfs/dbraw/zinc/26/83/07/436268307.db2.gz HYCZQKKHGMZLMT-SFHVURJKSA-N 2 2 335.496 0.611 50 0 ECAALP Cc1nn(C)c(C)c1C[NH+]1CCN(C[C@]2(O)CCC[N@@H+](C)C2)CC1 ZINC000041123505 436268313 /nfs/dbraw/zinc/26/83/13/436268313.db2.gz HYCZQKKHGMZLMT-SFHVURJKSA-N 2 2 335.496 0.611 50 0 ECAALP CCC[NH+]1CCC(CC(=O)N2CCNC(=O)[C@@H]2Cc2c[nH+]c[nH]2)CC1 ZINC000095500080 436495937 /nfs/dbraw/zinc/49/59/37/436495937.db2.gz YKTIBOSPSGCZLC-INIZCTEOSA-N 2 2 347.463 0.791 50 0 ECAALP CCC[NH+]1CCC(CC(=O)N2CCNC(=O)[C@@H]2Cc2c[nH]c[nH+]2)CC1 ZINC000095500080 436495940 /nfs/dbraw/zinc/49/59/40/436495940.db2.gz YKTIBOSPSGCZLC-INIZCTEOSA-N 2 2 347.463 0.791 50 0 ECAALP CC(C)C[N@@H+]1CCO[C@@H](CNC(=O)CN2CCn3cc[nH+]c3C2)C1 ZINC000097201434 436542897 /nfs/dbraw/zinc/54/28/97/436542897.db2.gz SUBFINJWOXDHLA-HNNXBMFYSA-N 2 2 335.452 0.172 50 0 ECAALP CC(C)C[N@H+]1CCO[C@@H](CNC(=O)CN2CCn3cc[nH+]c3C2)C1 ZINC000097201434 436542900 /nfs/dbraw/zinc/54/29/00/436542900.db2.gz SUBFINJWOXDHLA-HNNXBMFYSA-N 2 2 335.452 0.172 50 0 ECAALP Nc1nc(NCC2CCS(=O)(=O)CC2)cc(C2CC([NH3+])C2)[nH+]1 ZINC000223687746 436707784 /nfs/dbraw/zinc/70/77/84/436707784.db2.gz DDVJBVOJQJRANY-UHFFFAOYSA-N 2 2 325.438 0.500 50 0 ECAALP C[N@@H+]1CCCN(C(=O)NCc2cc[nH+]c(N3CCOCC3)c2)CC1 ZINC000065440624 436661278 /nfs/dbraw/zinc/66/12/78/436661278.db2.gz JUWIMVBFKZTDSV-UHFFFAOYSA-N 2 2 333.436 0.765 50 0 ECAALP C[N@H+]1CCCN(C(=O)NCc2cc[nH+]c(N3CCOCC3)c2)CC1 ZINC000065440624 436661280 /nfs/dbraw/zinc/66/12/80/436661280.db2.gz JUWIMVBFKZTDSV-UHFFFAOYSA-N 2 2 333.436 0.765 50 0 ECAALP C[C@H](O)C[N@@H+]1CCN(C(=O)NC[C@@H](c2ccco2)[NH+](C)C)C[C@H]1C ZINC000239591409 436757667 /nfs/dbraw/zinc/75/76/67/436757667.db2.gz BBHFAZNWGKEEPK-ILXRZTDVSA-N 2 2 338.452 0.979 50 0 ECAALP C[C@H](O)C[N@H+]1CCN(C(=O)NC[C@@H](c2ccco2)[NH+](C)C)C[C@H]1C ZINC000239591409 436757670 /nfs/dbraw/zinc/75/76/70/436757670.db2.gz BBHFAZNWGKEEPK-ILXRZTDVSA-N 2 2 338.452 0.979 50 0 ECAALP CC(C)Nc1nc(NCCO)[nH+]c(N2CCC([NH+]3CCCC3)CC2)n1 ZINC000328586458 437236821 /nfs/dbraw/zinc/23/68/21/437236821.db2.gz IBYKMAWOXJCVTI-UHFFFAOYSA-N 2 2 349.483 0.005 50 0 ECAALP CC(C)Nc1nc(NCCO)nc(N2CCC([NH+]3CCCC3)CC2)[nH+]1 ZINC000328586458 437236824 /nfs/dbraw/zinc/23/68/24/437236824.db2.gz IBYKMAWOXJCVTI-UHFFFAOYSA-N 2 2 349.483 0.005 50 0 ECAALP O=C1C[C@@H]([NH2+]Cc2ccc3c[nH]nc3c2)CN1CC[NH+]1CCOCC1 ZINC000178903892 437239243 /nfs/dbraw/zinc/23/92/43/437239243.db2.gz WEBZHCRXSHYNCL-MRXNPFEDSA-N 2 2 343.431 0.586 50 0 ECAALP Cc1[nH+]ccn1CCN(C)c1cc([C@H]2CCOC2)[nH+]c(NCCO)n1 ZINC000426477388 438058984 /nfs/dbraw/zinc/05/89/84/438058984.db2.gz MBIKAJWVAKJCTP-AWEZNQCLSA-N 2 2 346.435 1.026 50 0 ECAALP CC(C)NC(=O)C[NH+]1CCN(c2cc([C@H]3CCOC3)[nH+]c(N)n2)CC1 ZINC000426440223 438060027 /nfs/dbraw/zinc/06/00/27/438060027.db2.gz DUDQMHOJVKILKQ-ZDUSSCGKSA-N 2 2 348.451 0.209 50 0 ECAALP C[C@@H]1CN(C(=O)[C@@H]2CCC[NH+]2C2CCOCC2)CC[N@@H+]1CCO ZINC000187260672 534376833 /nfs/dbraw/zinc/37/68/33/534376833.db2.gz LEMNAYYOEKEORE-ZBFHGGJFSA-N 2 2 325.453 0.155 50 0 ECAALP C[C@@H]1CN(C(=O)[C@@H]2CCC[NH+]2C2CCOCC2)CC[N@H+]1CCO ZINC000187260672 534376838 /nfs/dbraw/zinc/37/68/38/534376838.db2.gz LEMNAYYOEKEORE-ZBFHGGJFSA-N 2 2 325.453 0.155 50 0 ECAALP C[C@@H]1CN(C(=O)[C@@H]2CCC[N@@H+]2C2CCOCC2)CC[NH+]1CCO ZINC000187260672 534376842 /nfs/dbraw/zinc/37/68/42/534376842.db2.gz LEMNAYYOEKEORE-ZBFHGGJFSA-N 2 2 325.453 0.155 50 0 ECAALP C[C@@H]1CN(C(=O)[C@@H]2CCC[N@H+]2C2CCOCC2)CC[NH+]1CCO ZINC000187260672 534376850 /nfs/dbraw/zinc/37/68/50/534376850.db2.gz LEMNAYYOEKEORE-ZBFHGGJFSA-N 2 2 325.453 0.155 50 0 ECAALP C[C@H]1C[N@H+](CCO)CCN1C(=O)c1cnc(C2CC[NH+](C)CC2)[nH]1 ZINC000685942472 549728945 /nfs/dbraw/zinc/72/89/45/549728945.db2.gz RFOFLRZHUOZORM-ZDUSSCGKSA-N 2 2 335.452 0.358 50 0 ECAALP C[C@H]1C[N@@H+](CCO)CCN1C(=O)c1cnc(C2CC[NH+](C)CC2)[nH]1 ZINC000685942472 549728947 /nfs/dbraw/zinc/72/89/47/549728947.db2.gz RFOFLRZHUOZORM-ZDUSSCGKSA-N 2 2 335.452 0.358 50 0 ECAALP COC(=O)c1ccc(C[N@@H+]2CC[C@@H](N3CC[NH+](C)CC3)[C@H](O)C2)cc1 ZINC000023358083 738220990 /nfs/dbraw/zinc/22/09/90/738220990.db2.gz IZTNQYRULPGEOG-QZTJIDSGSA-N 2 2 347.459 0.656 50 0 ECAALP COC(=O)c1ccc(C[N@H+]2CC[C@@H](N3CC[NH+](C)CC3)[C@H](O)C2)cc1 ZINC000023358083 738220991 /nfs/dbraw/zinc/22/09/91/738220991.db2.gz IZTNQYRULPGEOG-QZTJIDSGSA-N 2 2 347.459 0.656 50 0 ECAALP Cc1[nH+]ccn1CC1(CNC(=O)[C@@H]2CCC[N@H+](CC(N)=O)C2)CC1 ZINC000055200049 214289083 /nfs/dbraw/zinc/28/90/83/214289083.db2.gz FVLLSJGKMSRUQU-CQSZACIVSA-N 2 2 333.436 0.285 50 0 ECAALP Cc1[nH+]ccn1CC1(CNC(=O)[C@@H]2CCC[N@@H+](CC(N)=O)C2)CC1 ZINC000055200049 214289086 /nfs/dbraw/zinc/28/90/86/214289086.db2.gz FVLLSJGKMSRUQU-CQSZACIVSA-N 2 2 333.436 0.285 50 0 ECAALP C[NH+](C)CCCNc1c(=O)c(=O)c1NC[C@H](c1ccco1)[NH+](C)C ZINC000101684420 219156036 /nfs/dbraw/zinc/15/60/36/219156036.db2.gz DBWZSFNBDRQBRL-GFCCVEGCSA-N 2 2 334.420 0.954 50 0 ECAALP CCc1[nH+]ccn1CCC(=O)N1CCC2(CC1)C(=O)NCC[N@H+]2C ZINC000067817049 215220079 /nfs/dbraw/zinc/22/00/79/215220079.db2.gz UYDRQUYCQDOTHJ-UHFFFAOYSA-N 2 2 333.436 0.258 50 0 ECAALP CCc1[nH+]ccn1CCC(=O)N1CCC2(CC1)C(=O)NCC[N@@H+]2C ZINC000067817049 215220082 /nfs/dbraw/zinc/22/00/82/215220082.db2.gz UYDRQUYCQDOTHJ-UHFFFAOYSA-N 2 2 333.436 0.258 50 0 ECAALP C[C@@H](Cn1cccn1)[NH2+]CC(=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000069348574 215381360 /nfs/dbraw/zinc/38/13/60/215381360.db2.gz RXXIZGZXVULYDD-HNNXBMFYSA-N 2 2 328.420 0.605 50 0 ECAALP Cc1ccc(NC(=O)[C@H]2CC(=O)NC(N3CC[NH+](C)CC3)=[NH+]2)cc1 ZINC000019890781 212080002 /nfs/dbraw/zinc/08/00/02/212080002.db2.gz CBJLRDFJZNRSCC-CQSZACIVSA-N 2 2 329.404 0.425 50 0 ECAALP Nc1nc(N2C[C@H](CO)C[C@H](C[NH+]3CCOCC3)C2)c2c([nH+]1)CCC2 ZINC000091594059 218028762 /nfs/dbraw/zinc/02/87/62/218028762.db2.gz GJPMUZGPIHBICF-ZIAGYGMSSA-N 2 2 347.463 0.315 50 0 ECAALP CNc1nc(N2CC[C@@H]([NH+]3CCOCC3)[C@H](O)C2)[nH+]c2c1CCC2 ZINC000071754071 436009195 /nfs/dbraw/zinc/00/91/95/436009195.db2.gz KSWPYHASDWLRSV-HUUCEWRRSA-N 2 2 333.436 0.279 50 0 ECAALP CC(C)C[NH+]1CCC(N2CCN(c3cc(N)[nH+]c(N)n3)CC2)CC1 ZINC000067790804 436723523 /nfs/dbraw/zinc/72/35/23/436723523.db2.gz JPWTVXJWGFQFIA-UHFFFAOYSA-N 2 2 333.484 0.883 50 0 ECAALP COc1ccc([C@@H](NC(=O)[C@@H]2C[NH2+]CCO2)c2[nH+]ccn2C)cc1 ZINC000237259264 436728575 /nfs/dbraw/zinc/72/85/75/436728575.db2.gz AEKMTIYKTCZQGB-LSDHHAIUSA-N 2 2 330.388 0.623 50 0 ECAALP C[N@@H+](Cc1ccccc1)C[C@H](O)C[NH+]1CCC(N2CCNC2=O)CC1 ZINC000069560260 436780634 /nfs/dbraw/zinc/78/06/34/436780634.db2.gz GTLHQHILHAVSEE-SFHVURJKSA-N 2 2 346.475 0.969 50 0 ECAALP C[N@H+](Cc1ccccc1)C[C@H](O)C[NH+]1CCC(N2CCNC2=O)CC1 ZINC000069560260 436780635 /nfs/dbraw/zinc/78/06/35/436780635.db2.gz GTLHQHILHAVSEE-SFHVURJKSA-N 2 2 346.475 0.969 50 0 ECAALP C[N@@H+]1CC[C@@H]2CC[NH+](CCOc3ccc(S(N)(=O)=O)cc3)[C@H]2C1 ZINC000253417133 436843930 /nfs/dbraw/zinc/84/39/30/436843930.db2.gz UYVQUWXHIAJUBN-CJNGLKHVSA-N 2 2 339.461 0.739 50 0 ECAALP C[N@H+]1CC[C@@H]2CC[NH+](CCOc3ccc(S(N)(=O)=O)cc3)[C@H]2C1 ZINC000253417133 436843932 /nfs/dbraw/zinc/84/39/32/436843932.db2.gz UYVQUWXHIAJUBN-CJNGLKHVSA-N 2 2 339.461 0.739 50 0 ECAALP C[NH+]1CC[C@@H]2CC[N@H+](CCOc3ccc(S(N)(=O)=O)cc3)[C@H]2C1 ZINC000253417133 436843934 /nfs/dbraw/zinc/84/39/34/436843934.db2.gz UYVQUWXHIAJUBN-CJNGLKHVSA-N 2 2 339.461 0.739 50 0 ECAALP C[NH+]1CC[C@@H]2CC[N@@H+](CCOc3ccc(S(N)(=O)=O)cc3)[C@H]2C1 ZINC000253417133 436843937 /nfs/dbraw/zinc/84/39/37/436843937.db2.gz UYVQUWXHIAJUBN-CJNGLKHVSA-N 2 2 339.461 0.739 50 0 ECAALP OC1CN(c2nc(NCC[NH+]3CCCC3)cc([C@H]3CCOC3)[nH+]2)C1 ZINC000426612538 438067468 /nfs/dbraw/zinc/06/74/68/438067468.db2.gz OGMQSCBFCXMCFM-ZDUSSCGKSA-N 2 2 333.436 0.669 50 0 ECAALP OC1CN(c2nc(NCC[NH+]3CCCC3)cc([C@@H]3CCOC3)[nH+]2)C1 ZINC000426612537 438069089 /nfs/dbraw/zinc/06/90/89/438069089.db2.gz OGMQSCBFCXMCFM-CYBMUJFWSA-N 2 2 333.436 0.669 50 0 ECAALP [NH3+]Cc1ccc(C(=O)N2CC[N@H+](Cc3ccncc3)C[C@@H](O)C2)cc1 ZINC000097532187 545733498 /nfs/dbraw/zinc/73/34/98/545733498.db2.gz IXTPVRHCYCGSOC-GOSISDBHSA-N 2 2 340.427 0.859 50 0 ECAALP [NH3+]Cc1ccc(C(=O)N2CC[N@@H+](Cc3ccncc3)C[C@@H](O)C2)cc1 ZINC000097532187 545733503 /nfs/dbraw/zinc/73/35/03/545733503.db2.gz IXTPVRHCYCGSOC-GOSISDBHSA-N 2 2 340.427 0.859 50 0 ECAALP CCOC(=O)N1CC[NH+]([C@H]2CCCN(C(=O)Cn3cc[nH+]c3)C2)CC1 ZINC000020203658 212110658 /nfs/dbraw/zinc/11/06/58/212110658.db2.gz WCZWNGSIDWTIOD-HNNXBMFYSA-N 2 2 349.435 0.648 50 0 ECAALP Nc1cc(N2CC[N@H+](Cc3ccc4c(c3)CCO4)C[C@@H](O)C2)nc[nH+]1 ZINC000097696378 219049651 /nfs/dbraw/zinc/04/96/51/219049651.db2.gz RXYOVGDDLBNUNI-OAHLLOKOSA-N 2 2 341.415 0.677 50 0 ECAALP Nc1cc(N2CC[N@@H+](Cc3ccc4c(c3)CCO4)C[C@@H](O)C2)nc[nH+]1 ZINC000097696378 219049652 /nfs/dbraw/zinc/04/96/52/219049652.db2.gz RXYOVGDDLBNUNI-OAHLLOKOSA-N 2 2 341.415 0.677 50 0 ECAALP CC(C)Nc1ncc(C[N@@H+]2C[C@H](O)[C@@H](N3CC[NH+](C)CC3)C2)cn1 ZINC000067674719 215179160 /nfs/dbraw/zinc/17/91/60/215179160.db2.gz SJIVRYZTCZFSHE-HOTGVXAUSA-N 2 2 334.468 0.089 50 0 ECAALP CC(C)Nc1ncc(C[N@H+]2C[C@H](O)[C@@H](N3CC[NH+](C)CC3)C2)cn1 ZINC000067674719 215179162 /nfs/dbraw/zinc/17/91/62/215179162.db2.gz SJIVRYZTCZFSHE-HOTGVXAUSA-N 2 2 334.468 0.089 50 0 ECAALP C[NH+](C)Cc1ccc(C(=O)N2CC[NH2+]C[C@@H]2C(=O)N2CCCC2)o1 ZINC000072145414 216031785 /nfs/dbraw/zinc/03/17/85/216031785.db2.gz SJBMDVJCQJTYHX-CQSZACIVSA-N 2 2 334.420 0.378 50 0 ECAALP Cc1cnn(CC[NH2+]CC(=O)N2CCN(c3cccc[nH+]3)CC2)c1 ZINC000072253096 216083210 /nfs/dbraw/zinc/08/32/10/216083210.db2.gz QJBDLMYCDJWASX-UHFFFAOYSA-N 2 2 328.420 0.525 50 0 ECAALP [NH3+]CCn1cc(C(=O)N2CC[NH+](Cc3cccc(F)c3)CC2)nn1 ZINC000072430516 216222601 /nfs/dbraw/zinc/22/26/01/216222601.db2.gz YVTLEBZKGZTFKJ-UHFFFAOYSA-N 2 2 332.383 0.334 50 0 ECAALP Cc1ccc(NC(=O)[C@@H]2CC(=O)NC(N3CC[NH+](C)CC3)=[NH+]2)cc1 ZINC000019890779 212079681 /nfs/dbraw/zinc/07/96/81/212079681.db2.gz CBJLRDFJZNRSCC-AWEZNQCLSA-N 2 2 329.404 0.425 50 0 ECAALP Cc1cccc(N2CC[NH+](CCNC(=O)[C@@H]3C[N@H+](C)CCO3)CC2)c1 ZINC000081248509 217373736 /nfs/dbraw/zinc/37/37/36/217373736.db2.gz YQZLNRWHINZKMK-SFHVURJKSA-N 2 2 346.475 0.564 50 0 ECAALP Cc1cccc(N2CC[NH+](CCNC(=O)[C@@H]3C[N@@H+](C)CCO3)CC2)c1 ZINC000081248509 217373741 /nfs/dbraw/zinc/37/37/41/217373741.db2.gz YQZLNRWHINZKMK-SFHVURJKSA-N 2 2 346.475 0.564 50 0 ECAALP Cc1[nH+]c2cc(CNC(=O)[C@H]3CCC[N@H+](CC(N)=O)C3)ccc2n1C ZINC000091906589 218087289 /nfs/dbraw/zinc/08/72/89/218087289.db2.gz IKWACTNDXUGQON-AWEZNQCLSA-N 2 2 343.431 0.695 50 0 ECAALP Cc1[nH+]c2cc(CNC(=O)[C@H]3CCC[N@@H+](CC(N)=O)C3)ccc2n1C ZINC000091906589 218087292 /nfs/dbraw/zinc/08/72/92/218087292.db2.gz IKWACTNDXUGQON-AWEZNQCLSA-N 2 2 343.431 0.695 50 0 ECAALP C[NH+](C)CCCn1cc[nH+]c1C1CCN(C(=O)C[C@H](O)C[NH3+])CC1 ZINC000095353605 218286678 /nfs/dbraw/zinc/28/66/78/218286678.db2.gz MOZBDTSQHNSNGN-HNNXBMFYSA-N 3 2 337.468 0.251 50 0 ECAALP [NH3+]Cc1ccc(C(=O)N2CCN(Cc3c[nH+]c[nH]3)C[C@H](O)C2)cc1 ZINC000097324073 219012000 /nfs/dbraw/zinc/01/20/00/219012000.db2.gz QGSNJHGQQOYERG-INIZCTEOSA-N 2 2 329.404 0.187 50 0 ECAALP Cc1c(NC(=O)C[N@@H+]2CCN(c3cc[nH+]cc3)C[C@H](O)C2)cnn1C ZINC000097346919 219013915 /nfs/dbraw/zinc/01/39/15/219013915.db2.gz JZLXNAHXRBRZFZ-OAHLLOKOSA-N 2 2 344.419 0.245 50 0 ECAALP Cc1c(NC(=O)C[N@H+]2CCN(c3cc[nH+]cc3)C[C@H](O)C2)cnn1C ZINC000097346919 219013917 /nfs/dbraw/zinc/01/39/17/219013917.db2.gz JZLXNAHXRBRZFZ-OAHLLOKOSA-N 2 2 344.419 0.245 50 0 ECAALP C[N@H+](CC(=O)NC[C@@H]1Cc2ccccc2C[NH+]1C)C1CC[NH2+]CC1 ZINC000299760955 258078196 /nfs/dbraw/zinc/07/81/96/258078196.db2.gz SDMYRNUNWKXXRI-SFHVURJKSA-N 3 2 330.476 0.843 50 0 ECAALP C[N@@H+](CC(=O)NC[C@@H]1Cc2ccccc2C[NH+]1C)C1CC[NH2+]CC1 ZINC000299760955 258078197 /nfs/dbraw/zinc/07/81/97/258078197.db2.gz SDMYRNUNWKXXRI-SFHVURJKSA-N 3 2 330.476 0.843 50 0 ECAALP C[NH+](CC(=O)NC[C@@H]1Cc2ccccc2C[N@@H+]1C)C1CC[NH2+]CC1 ZINC000299760955 258078199 /nfs/dbraw/zinc/07/81/99/258078199.db2.gz SDMYRNUNWKXXRI-SFHVURJKSA-N 3 2 330.476 0.843 50 0 ECAALP C[NH+](CC(=O)NC[C@@H]1Cc2ccccc2C[N@H+]1C)C1CC[NH2+]CC1 ZINC000299760955 258078201 /nfs/dbraw/zinc/07/82/01/258078201.db2.gz SDMYRNUNWKXXRI-SFHVURJKSA-N 3 2 330.476 0.843 50 0 ECAALP COc1cccc(C(=O)NC[C@H]2C[N@H+](C)CCO2)c1OCCC[NH3+] ZINC000426386920 278007960 /nfs/dbraw/zinc/00/79/60/278007960.db2.gz PACWDEXUYSCYLP-ZDUSSCGKSA-N 2 2 337.420 0.483 50 0 ECAALP COc1cccc(C(=O)NC[C@H]2C[N@@H+](C)CCO2)c1OCCC[NH3+] ZINC000426386920 278007961 /nfs/dbraw/zinc/00/79/61/278007961.db2.gz PACWDEXUYSCYLP-ZDUSSCGKSA-N 2 2 337.420 0.483 50 0 ECAALP C[NH+](C)CCNc1nc2nnnn2c2sc3c(c21)CC[N@H+](C)C3 ZINC000002215016 435965645 /nfs/dbraw/zinc/96/56/45/435965645.db2.gz PFTNOOXGMLFFKT-UHFFFAOYSA-N 2 2 332.437 0.695 50 0 ECAALP CC(C)Oc1cc(N2CC[C@@H]([NH+]3CCOCC3)[C@H](O)C2)nc(N)[nH+]1 ZINC000071747471 436009036 /nfs/dbraw/zinc/00/90/36/436009036.db2.gz FTXQMNBRTWJLEG-CHWSQXEVSA-N 2 2 337.424 0.118 50 0 ECAALP Cn1c(C[NH+](C)C)nnc1[C@@H]1CCCN(C(=O)N2CC[NH+](C)CC2)C1 ZINC000077419308 436236977 /nfs/dbraw/zinc/23/69/77/436236977.db2.gz WWVLXYCOMKJPHE-CQSZACIVSA-N 2 2 349.483 0.424 50 0 ECAALP CN(C)c1[nH+]cccc1CNC(=O)NC[C@@H](O)C[NH+]1CCCCC1 ZINC000044954779 436356698 /nfs/dbraw/zinc/35/66/98/436356698.db2.gz HBORZGSGBWWMSX-OAHLLOKOSA-N 2 2 335.452 0.794 50 0 ECAALP Cn1cc[nH+]c1CN1CC[NH+](C2CCN(c3ncccn3)CC2)CC1 ZINC000095518628 436497779 /nfs/dbraw/zinc/49/77/79/436497779.db2.gz OKSTZSHQECWIOB-UHFFFAOYSA-N 2 2 341.463 0.997 50 0 ECAALP COCC[NH+]1CCN(C(=O)NC[C@H](C(C)C)[NH+]2CCOCC2)CC1 ZINC000225509527 436711844 /nfs/dbraw/zinc/71/18/44/436711844.db2.gz SGBKCTKBPUGAPF-MRXNPFEDSA-N 2 2 342.484 0.317 50 0 ECAALP O[C@H]1COC[C@@H]1[N@@H+]1CCCN(c2cc(N3CCCCC3)[nH+]cn2)CC1 ZINC000065451928 436661851 /nfs/dbraw/zinc/66/18/51/436661851.db2.gz YYJVNSLPZLTKGT-HOTGVXAUSA-N 2 2 347.463 0.739 50 0 ECAALP O[C@H]1COC[C@@H]1[N@H+]1CCCN(c2cc(N3CCCCC3)[nH+]cn2)CC1 ZINC000065451928 436661854 /nfs/dbraw/zinc/66/18/54/436661854.db2.gz YYJVNSLPZLTKGT-HOTGVXAUSA-N 2 2 347.463 0.739 50 0 ECAALP CCn1c(=O)n(Cc2c[nH+]cn2CCOC)nc1C1CC[NH2+]CC1 ZINC000065455066 436663661 /nfs/dbraw/zinc/66/36/61/436663661.db2.gz FJMZWSJYCLOGJV-UHFFFAOYSA-N 2 2 334.424 0.423 50 0 ECAALP Cn1c(C[NH+]2CCC(O)(c3ccccn3)CC2)nnc1[C@H]1C[C@H]([NH3+])C1 ZINC000252527855 436835602 /nfs/dbraw/zinc/83/56/02/436835602.db2.gz DMQSUAXZWFWULS-HDJSIYSDSA-N 2 2 342.447 0.898 50 0 ECAALP Cc1cc(N2CCCN(C(=O)NCC[NH+]3CCOCC3)CC2)cc[nH+]1 ZINC000426490135 438058702 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0 ECAALP C[C@@H](C(=O)NC1CC[NH+](Cc2ccccc2)CC1)[N@@H+](C)CC(N)=O ZINC000052831363 214148827 /nfs/dbraw/zinc/14/88/27/214148827.db2.gz HRHNNQHSBISZJK-AWEZNQCLSA-N 2 2 332.448 0.573 50 0 ECAALP Cn1c(C[NH+]2CCCCC2)nnc1[C@@H]1CCCN(C(=O)C2([NH3+])CC2)C1 ZINC000072425326 216214544 /nfs/dbraw/zinc/21/45/44/216214544.db2.gz SIXKBKFMNYLRPC-CQSZACIVSA-N 2 2 346.479 0.998 50 0 ECAALP Nc1nc2c(c(N3CCC[C@@H](Cn4cc[nH+]c4)C3)n1)CC[NH2+]CC2 ZINC000072462523 216244263 /nfs/dbraw/zinc/24/42/63/216244263.db2.gz ZLNBQIHICPEOFC-ZDUSSCGKSA-N 2 2 327.436 0.860 50 0 ECAALP COC(=O)[C@@H](C)C[N@H+](C)C[C@@H](O)C[NH+]1CCN(c2ccccc2)CC1 ZINC000229786795 242199353 /nfs/dbraw/zinc/19/93/53/242199353.db2.gz PJECGKLAOLVKQP-FUHWJXTLSA-N 2 2 349.475 0.910 50 0 ECAALP COC(=O)[C@@H](C)C[N@@H+](C)C[C@@H](O)C[NH+]1CCN(c2ccccc2)CC1 ZINC000229786795 242199358 /nfs/dbraw/zinc/19/93/58/242199358.db2.gz PJECGKLAOLVKQP-FUHWJXTLSA-N 2 2 349.475 0.910 50 0 ECAALP Cc1nc(C[N@@H+]2CC[C@@](O)(C[NH+]3CCOCC3)C(C)(C)C2)n(C)n1 ZINC000092028592 218105794 /nfs/dbraw/zinc/10/57/94/218105794.db2.gz BLDUBXVIXWXHRS-QGZVFWFLSA-N 2 2 337.468 0.419 50 0 ECAALP Cc1nc(C[N@H+]2CC[C@@](O)(C[NH+]3CCOCC3)C(C)(C)C2)n(C)n1 ZINC000092028592 218105797 /nfs/dbraw/zinc/10/57/97/218105797.db2.gz BLDUBXVIXWXHRS-QGZVFWFLSA-N 2 2 337.468 0.419 50 0 ECAALP CC(C)n1cc(C[N@@H+]2C[C@H](CO)[C@H](C[NH+]3CCC(O)CC3)C2)cn1 ZINC000095379647 218312812 /nfs/dbraw/zinc/31/28/12/218312812.db2.gz NJZHJIVDZJPLGQ-IAGOWNOFSA-N 2 2 336.480 0.961 50 0 ECAALP CC(C)n1cc(C[N@H+]2C[C@H](CO)[C@H](C[NH+]3CCC(O)CC3)C2)cn1 ZINC000095379647 218312815 /nfs/dbraw/zinc/31/28/15/218312815.db2.gz NJZHJIVDZJPLGQ-IAGOWNOFSA-N 2 2 336.480 0.961 50 0 ECAALP Nc1nc(N2CCC(O)(Cn3cc[nH+]c3)CC2)cc([C@H]2CCOC2)[nH+]1 ZINC000299796988 258100830 /nfs/dbraw/zinc/10/08/30/258100830.db2.gz OQARCHXEAKPSGT-ZDUSSCGKSA-N 2 2 344.419 0.791 50 0 ECAALP COCC[NH+]1CCC(C[N@@H+]2CCO[C@@]3(C2)C[NH2+]CCOC3)CC1 ZINC000072149893 436033026 /nfs/dbraw/zinc/03/30/26/436033026.db2.gz 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349.460 0.743 50 0 ECAALP C[C@@H]1C[NH+](C)CCN1C(=O)CCCCC(=O)N1CC[N@@H+](C)C[C@@H]1C ZINC000071890058 436027472 /nfs/dbraw/zinc/02/74/72/436027472.db2.gz BITFGGYELRZCOU-IYBDPMFKSA-N 2 2 338.496 0.872 50 0 ECAALP C[C@@H]1C[NH+](C)CCN1C(=O)CCCCC(=O)N1CC[N@H+](C)C[C@@H]1C ZINC000071890058 436027485 /nfs/dbraw/zinc/02/74/85/436027485.db2.gz BITFGGYELRZCOU-IYBDPMFKSA-N 2 2 338.496 0.872 50 0 ECAALP C[C@@H]1C[N@@H+](C)CCN1C(=O)CCCCC(=O)N1CC[NH+](C)C[C@@H]1C ZINC000071890058 436027490 /nfs/dbraw/zinc/02/74/90/436027490.db2.gz BITFGGYELRZCOU-IYBDPMFKSA-N 2 2 338.496 0.872 50 0 ECAALP C[C@@H]1C[N@H+](C)CCN1C(=O)CCCCC(=O)N1CC[NH+](C)C[C@@H]1C ZINC000071890058 436027494 /nfs/dbraw/zinc/02/74/94/436027494.db2.gz BITFGGYELRZCOU-IYBDPMFKSA-N 2 2 338.496 0.872 50 0 ECAALP CC[N@H+](CC(=O)N1CCN(c2[nH+]cnc3c2cnn3C)CC1)C1CC1 ZINC000029914149 436213273 /nfs/dbraw/zinc/21/32/73/436213273.db2.gz VQHCEDMLMLRDKQ-UHFFFAOYSA-N 2 2 343.435 0.496 50 0 ECAALP CC[N@@H+](CC(=O)N1CCN(c2[nH+]cnc3c2cnn3C)CC1)C1CC1 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GTWWLZZKAISJKJ-INIZCTEOSA-N 2 2 345.447 0.506 50 0 ECAALP C[N@@H+]1CCO[C@H](CNC(=O)N2CC[NH+](Cc3cccs3)CC2)C1 ZINC000104799623 436563619 /nfs/dbraw/zinc/56/36/19/436563619.db2.gz UDTPQRHEBPGEJU-CQSZACIVSA-N 2 2 338.477 0.906 50 0 ECAALP C[N@H+]1CCO[C@H](CNC(=O)N2CC[NH+](Cc3cccs3)CC2)C1 ZINC000104799623 436563623 /nfs/dbraw/zinc/56/36/23/436563623.db2.gz UDTPQRHEBPGEJU-CQSZACIVSA-N 2 2 338.477 0.906 50 0 ECAALP CCn1cc(C[NH+]2CCN(C(=O)[C@H]3CCC[NH2+]C3)CC2)ccc1=O ZINC000065285885 436653745 /nfs/dbraw/zinc/65/37/45/436653745.db2.gz QFGQBISROWTLJD-INIZCTEOSA-N 2 2 332.448 0.512 50 0 ECAALP Nc1nc(N2CCC(C[NH+]3CCOCC3)CC2)cc(C2CC([NH3+])C2)[nH+]1 ZINC000222300603 436702359 /nfs/dbraw/zinc/70/23/59/436702359.db2.gz VLJIRFTXDQIZSO-UHFFFAOYSA-N 3 2 346.479 0.812 50 0 ECAALP C[C@H](C[N@@H+]1CCc2ccccc2C1)[NH2+]CCN(C)S(C)(=O)=O ZINC000067540382 436715961 /nfs/dbraw/zinc/71/59/61/436715961.db2.gz DLOJGQYETFAJCK-CQSZACIVSA-N 2 2 325.478 0.914 50 0 ECAALP C[C@H](C[N@H+]1CCc2ccccc2C1)[NH2+]CCN(C)S(C)(=O)=O ZINC000067540382 436715965 /nfs/dbraw/zinc/71/59/65/436715965.db2.gz DLOJGQYETFAJCK-CQSZACIVSA-N 2 2 325.478 0.914 50 0 ECAALP C[N@@H+](Cc1ccccc1)C[C@@H](O)C[NH+]1CCC(N2CCNC2=O)CC1 ZINC000069560263 436780823 /nfs/dbraw/zinc/78/08/23/436780823.db2.gz GTLHQHILHAVSEE-GOSISDBHSA-N 2 2 346.475 0.969 50 0 ECAALP C[N@H+](Cc1ccccc1)C[C@@H](O)C[NH+]1CCC(N2CCNC2=O)CC1 ZINC000069560263 436780828 /nfs/dbraw/zinc/78/08/28/436780828.db2.gz GTLHQHILHAVSEE-GOSISDBHSA-N 2 2 346.475 0.969 50 0 ECAALP C[N@H+](CC(=O)N[C@@H](c1ccccn1)[C@H]1C[C@@H](O)C1)C1CC[NH2+]CC1 ZINC000252549899 436838832 /nfs/dbraw/zinc/83/88/32/436838832.db2.gz RWLVZHSWQXCDEJ-QIIPPGSGSA-N 2 2 332.448 0.694 50 0 ECAALP C[N@@H+](CC(=O)N[C@@H](c1ccccn1)[C@H]1C[C@@H](O)C1)C1CC[NH2+]CC1 ZINC000252549899 436838835 /nfs/dbraw/zinc/83/88/35/436838835.db2.gz RWLVZHSWQXCDEJ-QIIPPGSGSA-N 2 2 332.448 0.694 50 0 ECAALP OCC[NH2+]C1CCN(c2cc(N3CCCC[C@@H]3CO)nc[nH+]2)CC1 ZINC000357461967 437992644 /nfs/dbraw/zinc/99/26/44/437992644.db2.gz STVVLRXNXXMHIY-OAHLLOKOSA-N 2 2 335.452 0.379 50 0 ECAALP OCC[NH2+]C1CCN(c2cc(N3CCCC[C@@H]3CO)[nH+]cn2)CC1 ZINC000357461967 437992649 /nfs/dbraw/zinc/99/26/49/437992649.db2.gz STVVLRXNXXMHIY-OAHLLOKOSA-N 2 2 335.452 0.379 50 0 ECAALP CCn1c(C[NH+]2CCC(c3nc(N)n[nH]3)CC2)nnc1[C@H]1C[C@H]([NH3+])C1 ZINC000244774193 535980584 /nfs/dbraw/zinc/98/05/84/535980584.db2.gz PPKGCNJEFFALAP-HAQNSBGRSA-N 2 2 345.455 0.583 50 0 ECAALP C[C@@H]1C[N@H+](CCO)CCN1C(=O)c1cnc(C2CC[NH+](C)CC2)[nH]1 ZINC000685942470 549728870 /nfs/dbraw/zinc/72/88/70/549728870.db2.gz RFOFLRZHUOZORM-CYBMUJFWSA-N 2 2 335.452 0.358 50 0 ECAALP C[C@@H]1C[N@@H+](CCO)CCN1C(=O)c1cnc(C2CC[NH+](C)CC2)[nH]1 ZINC000685942470 549728873 /nfs/dbraw/zinc/72/88/73/549728873.db2.gz RFOFLRZHUOZORM-CYBMUJFWSA-N 2 2 335.452 0.358 50 0 ECAALP Cc1nc(N2CC[NH+](C)CC2)ncc1C(=O)NCCCn1cc[nH+]c1 ZINC000097674459 219045698 /nfs/dbraw/zinc/04/56/98/219045698.db2.gz JVHJTCJLUYOIAT-UHFFFAOYSA-N 2 2 343.435 0.553 50 0 ECAALP Cn1cc[nH+]c1[C@H](NC(=O)C[N@@H+]1CC[C@H](C(N)=O)C1)c1ccccc1 ZINC000052960964 214157825 /nfs/dbraw/zinc/15/78/25/214157825.db2.gz YFBWMESBNHIIKV-GOEBONIOSA-N 2 2 341.415 0.433 50 0 ECAALP Cn1cc[nH+]c1[C@H](NC(=O)C[N@H+]1CC[C@H](C(N)=O)C1)c1ccccc1 ZINC000052960964 214157828 /nfs/dbraw/zinc/15/78/28/214157828.db2.gz YFBWMESBNHIIKV-GOEBONIOSA-N 2 2 341.415 0.433 50 0 ECAALP C[N@H+](CC(=O)N1CCC[C@@](O)(C[NH+]2CCCC2)C1)Cc1cccnc1 ZINC000077472487 282344768 /nfs/dbraw/zinc/34/47/68/282344768.db2.gz CTLAVMGGMWTUMQ-LJQANCHMSA-N 2 2 346.475 0.963 50 0 ECAALP C[N@@H+](CC(=O)N1CCC[C@@](O)(C[NH+]2CCCC2)C1)Cc1cccnc1 ZINC000077472487 282344770 /nfs/dbraw/zinc/34/47/70/282344770.db2.gz CTLAVMGGMWTUMQ-LJQANCHMSA-N 2 2 346.475 0.963 50 0 ECAALP C[NH2+]CC[NH2+]C[C@]1(O)CCCN(Cc2cc(OC)ccc2F)C1=O ZINC000067783831 215210992 /nfs/dbraw/zinc/21/09/92/215210992.db2.gz BYHIZJMIPIOWRA-QGZVFWFLSA-N 2 2 339.411 0.497 50 0 ECAALP CCn1cc[nH+]c1CN1CC[NH+](CCC(=O)N2CCOCC2)CC1 ZINC000069386794 215397189 /nfs/dbraw/zinc/39/71/89/215397189.db2.gz TWPHJRCUNVTEJU-UHFFFAOYSA-N 2 2 335.452 0.270 50 0 ECAALP C[C@@H]([NH2+]CC(=O)NCC(C)(C)[NH+]1CCOCC1)[C@H](C)n1cccn1 ZINC000069981541 435982823 /nfs/dbraw/zinc/98/28/23/435982823.db2.gz KYFWLGVVIXLJAO-CABCVRRESA-N 2 2 337.468 0.649 50 0 ECAALP CCc1cc(N2CC[C@@H](N3CC[NH+](C)CC3)[C@H](O)C2)nc(N(C)C)[nH+]1 ZINC000071730226 436010237 /nfs/dbraw/zinc/01/02/37/436010237.db2.gz PISLSMFKGAYGIS-HZPDHXFCSA-N 2 2 348.495 0.292 50 0 ECAALP CC1CC[NH+](Cc2nnnn2CC(=O)N2CC[C@@H]([NH+](C)C)C2)CC1 ZINC000014975522 436075969 /nfs/dbraw/zinc/07/59/69/436075969.db2.gz OJBXCBZIOZDSRV-CQSZACIVSA-N 2 2 335.456 0.068 50 0 ECAALP O=C(C[N@@H+]1CCC[C@H]1c1nc(-c2ccccn2)no1)N1CC[NH2+]CC1 ZINC000077419519 436236162 /nfs/dbraw/zinc/23/61/62/436236162.db2.gz HJWQDPODNPZCDJ-AWEZNQCLSA-N 2 2 342.403 0.700 50 0 ECAALP O=C(C[N@H+]1CCC[C@H]1c1nc(-c2ccccn2)no1)N1CC[NH2+]CC1 ZINC000077419519 436236167 /nfs/dbraw/zinc/23/61/67/436236167.db2.gz HJWQDPODNPZCDJ-AWEZNQCLSA-N 2 2 342.403 0.700 50 0 ECAALP CCOC(=O)C1=C(O)NC(N2CC[NH+](C)CC2)=[NH+][C@H]1c1ccccc1 ZINC000034065328 436253463 /nfs/dbraw/zinc/25/34/63/436253463.db2.gz IPRYZUVUMQMFDV-CABCVRRESA-N 2 2 344.415 0.640 50 0 ECAALP C[N@@H+]1CCN2CCN(C(=O)c3ccc(C[NH+]4CCCC4)o3)C[C@H]2C1 ZINC000244899946 436761045 /nfs/dbraw/zinc/76/10/45/436761045.db2.gz ZTLOOZRUEJHWLK-OAHLLOKOSA-N 2 2 332.448 0.947 50 0 ECAALP C[N@H+]1CCN2CCN(C(=O)c3ccc(C[NH+]4CCCC4)o3)C[C@H]2C1 ZINC000244899946 436761048 /nfs/dbraw/zinc/76/10/48/436761048.db2.gz ZTLOOZRUEJHWLK-OAHLLOKOSA-N 2 2 332.448 0.947 50 0 ECAALP Cc1cc(CNC(=O)CC[N@@H+](C)[C@H]2CCS(=O)(=O)C2)cc(C)[nH+]1 ZINC000230570646 436717008 /nfs/dbraw/zinc/71/70/08/436717008.db2.gz ODMAWURAEZTHQT-HNNXBMFYSA-N 2 2 339.461 0.824 50 0 ECAALP Cc1cc(CNC(=O)CC[N@H+](C)[C@H]2CCS(=O)(=O)C2)cc(C)[nH+]1 ZINC000230570646 436717010 /nfs/dbraw/zinc/71/70/10/436717010.db2.gz ODMAWURAEZTHQT-HNNXBMFYSA-N 2 2 339.461 0.824 50 0 ECAALP C[N@H+](CC(=O)N[C@H](c1ccccn1)[C@H]1C[C@@H](O)C1)C1CC[NH2+]CC1 ZINC000252549896 436838689 /nfs/dbraw/zinc/83/86/89/436838689.db2.gz RWLVZHSWQXCDEJ-JOQOYGCGSA-N 2 2 332.448 0.694 50 0 ECAALP C[N@@H+](CC(=O)N[C@H](c1ccccn1)[C@H]1C[C@@H](O)C1)C1CC[NH2+]CC1 ZINC000252549896 436838694 /nfs/dbraw/zinc/83/86/94/436838694.db2.gz RWLVZHSWQXCDEJ-JOQOYGCGSA-N 2 2 332.448 0.694 50 0 ECAALP Cc1[nH]c2c([nH+]1)CCN(C(=O)Cn1nccc1[C@@H]1CCC[NH2+]C1)C2 ZINC000426701383 438071419 /nfs/dbraw/zinc/07/14/19/438071419.db2.gz IEKVSTNGXDJMKS-CYBMUJFWSA-N 2 2 328.420 0.967 50 0 ECAALP Cc1[nH]c2c([nH+]1)CN(C(=O)Cn1nccc1[C@@H]1CCC[NH2+]C1)CC2 ZINC000426701383 438071423 /nfs/dbraw/zinc/07/14/23/438071423.db2.gz IEKVSTNGXDJMKS-CYBMUJFWSA-N 2 2 328.420 0.967 50 0 ECAALP CC[N@@H+]1CCCC[C@H]1CNC(=O)N1CC[NH+](CCn2cncn2)CC1 ZINC000534663462 439530732 /nfs/dbraw/zinc/53/07/32/439530732.db2.gz CUPKOGFGJWDWFD-INIZCTEOSA-N 2 2 349.483 0.480 50 0 ECAALP CC[N@H+]1CCCC[C@H]1CNC(=O)N1CC[NH+](CCn2cncn2)CC1 ZINC000534663462 439530737 /nfs/dbraw/zinc/53/07/37/439530737.db2.gz CUPKOGFGJWDWFD-INIZCTEOSA-N 2 2 349.483 0.480 50 0 ECAALP OC1CCN(c2cc[nH+]c(N[C@H]3COC[C@@H]3[NH+]3CCCC3)n2)CC1 ZINC000584897025 439626747 /nfs/dbraw/zinc/62/67/47/439626747.db2.gz KUWLLWRRJXSVNM-GJZGRUSLSA-N 2 2 333.436 0.713 50 0 ECAALP C[N@@H+]1CCCNC(=O)C12CC[NH+](CCC(=O)Nc1cccnc1)CC2 ZINC000244724484 545935641 /nfs/dbraw/zinc/93/56/41/545935641.db2.gz MUYUXKCKRMETAV-UHFFFAOYSA-N 2 2 345.447 0.697 50 0 ECAALP C[N@H+]1CCCNC(=O)C12CC[NH+](CCC(=O)Nc1cccnc1)CC2 ZINC000244724484 545935645 /nfs/dbraw/zinc/93/56/45/545935645.db2.gz MUYUXKCKRMETAV-UHFFFAOYSA-N 2 2 345.447 0.697 50 0 ECAALP CCn1cc[nH+]c1CN1CCN(C(=O)[C@]23C[NH2+]C[C@H]2COCC3)CC1 ZINC000685943062 549729766 /nfs/dbraw/zinc/72/97/66/549729766.db2.gz VIBBUUOCRDFPAD-MAUKXSAKSA-N 2 2 347.463 0.173 50 0 ECAALP O=C([C@H]1CCCO1)N1CCC[N@H+](Cc2cc3n(n2)CCC[NH2+]C3)CC1 ZINC000072121610 216013398 /nfs/dbraw/zinc/01/33/98/216013398.db2.gz VDUWKIFJGWWFLA-QGZVFWFLSA-N 2 2 347.463 0.590 50 0 ECAALP O=C([C@H]1CCCO1)N1CCC[N@@H+](Cc2cc3n(n2)CCC[NH2+]C3)CC1 ZINC000072121610 216013400 /nfs/dbraw/zinc/01/34/00/216013400.db2.gz VDUWKIFJGWWFLA-QGZVFWFLSA-N 2 2 347.463 0.590 50 0 ECAALP CC(C)[C@H](C(=O)N1CC[NH+](C[C@H](C)O)CC1)[N@H+]1C[C@@H](C)O[C@@H](C)C1 ZINC000229548435 242174701 /nfs/dbraw/zinc/17/47/01/242174701.db2.gz PGWYCFUUUPEOLO-MWDXBVQZSA-N 2 2 341.496 0.645 50 0 ECAALP CC(C)[C@H](C(=O)N1CC[NH+](C[C@H](C)O)CC1)[N@@H+]1C[C@@H](C)O[C@@H](C)C1 ZINC000229548435 242174703 /nfs/dbraw/zinc/17/47/03/242174703.db2.gz PGWYCFUUUPEOLO-MWDXBVQZSA-N 2 2 341.496 0.645 50 0 ECAALP COc1ccc(NC(=O)[C@@H]2CC(=O)NC(N3CC[NH+](C)CC3)=[NH+]2)cc1 ZINC000019589953 212048043 /nfs/dbraw/zinc/04/80/43/212048043.db2.gz FVBIWGCMRCFHJH-AWEZNQCLSA-N 2 2 345.403 0.126 50 0 ECAALP COC(=O)NCC(=O)N1CCC(c2[nH+]ccn2CC[NH+](C)C)CC1 ZINC000091757008 218060518 /nfs/dbraw/zinc/06/05/18/218060518.db2.gz UEPQXANBUKELRJ-UHFFFAOYSA-N 2 2 337.424 0.507 50 0 ECAALP COCCN1CC[C@]2(CN(c3nc(N)cc[nH+]3)CC[N@@H+]2C)CCC1=O ZINC000091860552 218080115 /nfs/dbraw/zinc/08/01/15/218080115.db2.gz UORIELSYJHPDDL-KRWDZBQOSA-N 2 2 348.451 0.208 50 0 ECAALP COCCN1CC[C@]2(CN(c3nc(N)cc[nH+]3)CC[N@H+]2C)CCC1=O ZINC000091860552 218080118 /nfs/dbraw/zinc/08/01/18/218080118.db2.gz UORIELSYJHPDDL-KRWDZBQOSA-N 2 2 348.451 0.208 50 0 ECAALP Cc1[nH+]ccn1CCC[NH+]1CCN(c2ncccc2C(N)=O)CC1 ZINC000125045596 274861119 /nfs/dbraw/zinc/86/11/19/274861119.db2.gz ICEJVWNNRXYRQP-UHFFFAOYSA-N 2 2 328.420 0.898 50 0 ECAALP C[NH+](C)CCN1C[C@@H](C(=O)N2CC[NH+](Cc3ccco3)CC2)CC1=O ZINC000095516917 436498152 /nfs/dbraw/zinc/49/81/52/436498152.db2.gz VPEFHTZHIFXTDI-HNNXBMFYSA-N 2 2 348.447 0.334 50 0 ECAALP CC(=O)N1CCN(C(=O)C[N@@H+]2CC[C@H](CNc3cccc[nH+]3)C2)CC1 ZINC000097200597 436542340 /nfs/dbraw/zinc/54/23/40/436542340.db2.gz GTWWLZZKAISJKJ-MRXNPFEDSA-N 2 2 345.447 0.506 50 0 ECAALP CC(=O)N1CCN(C(=O)C[N@H+]2CC[C@H](CNc3cccc[nH+]3)C2)CC1 ZINC000097200597 436542342 /nfs/dbraw/zinc/54/23/42/436542342.db2.gz GTWWLZZKAISJKJ-MRXNPFEDSA-N 2 2 345.447 0.506 50 0 ECAALP CCOc1ccc(C[NH+]2CCN(C(=O)[C@H]3C[C@H](O)C[NH2+]3)CC2)cc1 ZINC000236980472 436720759 /nfs/dbraw/zinc/72/07/59/436720759.db2.gz SWUXKWUXXICOSC-DOTOQJQBSA-N 2 2 333.432 0.452 50 0 ECAALP Cc1[nH+]c[nH]c1CNc1cc([C@H]2CCOC2)[nH+]c(N2CC(O)C2)n1 ZINC000426494695 438062466 /nfs/dbraw/zinc/06/24/66/438062466.db2.gz VVBFVHDJUGHMNF-NSHDSACASA-N 2 2 330.392 0.805 50 0 ECAALP CCN(CC[NH+](C)C)c1cc([C@H]2CCOC2)[nH+]c(N2CC(O)C2)n1 ZINC000426504124 438063562 /nfs/dbraw/zinc/06/35/62/438063562.db2.gz WMIROZOSFNMFCI-ZDUSSCGKSA-N 2 2 335.452 0.549 50 0 ECAALP C[N@H+](CC(=O)N[C@H]1CCCN(c2cnccn2)C1)C1CC[NH2+]CC1 ZINC000584884185 439624806 /nfs/dbraw/zinc/62/48/06/439624806.db2.gz JGQQXHDPOFPRQB-AWEZNQCLSA-N 2 2 332.452 0.245 50 0 ECAALP C[N@@H+](CC(=O)N[C@H]1CCCN(c2cnccn2)C1)C1CC[NH2+]CC1 ZINC000584884185 439624810 /nfs/dbraw/zinc/62/48/10/439624810.db2.gz JGQQXHDPOFPRQB-AWEZNQCLSA-N 2 2 332.452 0.245 50 0 ECAALP O=C(N1CC[NH+](CCO)CC1)N1CC[NH+](Cc2ccccc2)CC1 ZINC000242974755 545934307 /nfs/dbraw/zinc/93/43/07/545934307.db2.gz HPBKVFLSNDRJFO-UHFFFAOYSA-N 2 2 332.448 0.534 50 0 ECAALP C[C@@H]1C[N@H+](C)[C@H](C)CN1C(=O)c1cccn1CC[NH+]1CCOCC1 ZINC000864058820 590053150 /nfs/dbraw/zinc/05/31/50/590053150.db2.gz VVVQJOTYDQDIGH-HZPDHXFCSA-N 2 2 334.464 0.985 50 0 ECAALP C[C@@H]1C[N@@H+](C)[C@H](C)CN1C(=O)c1cccn1CC[NH+]1CCOCC1 ZINC000864058820 590053152 /nfs/dbraw/zinc/05/31/52/590053152.db2.gz VVVQJOTYDQDIGH-HZPDHXFCSA-N 2 2 334.464 0.985 50 0 ECAALP C[C@@H]1CN(C(=O)c2cccn2CC[NH+]2CCOCC2)[C@@H](C)C[N@@H+]1C ZINC000864058817 590053410 /nfs/dbraw/zinc/05/34/10/590053410.db2.gz VVVQJOTYDQDIGH-CVEARBPZSA-N 2 2 334.464 0.985 50 0 ECAALP C[C@@H]1CN(C(=O)c2cccn2CC[NH+]2CCOCC2)[C@@H](C)C[N@H+]1C ZINC000864058817 590053413 /nfs/dbraw/zinc/05/34/13/590053413.db2.gz VVVQJOTYDQDIGH-CVEARBPZSA-N 2 2 334.464 0.985 50 0 ECAALP Cc1cccn2c(CC(=O)N3C[C@@H]([NH3+])C[C@H]3C(=O)NC(C)C)c[nH+]c12 ZINC000067787978 215212744 /nfs/dbraw/zinc/21/27/44/215212744.db2.gz JDIFMZRDHGYRAA-ZFWWWQNUSA-N 2 2 343.431 0.638 50 0 ECAALP Cc1cccn2c(CC(=O)N3CCO[C@]4(C3)C[NH2+]CCOC4)c[nH+]c12 ZINC000072121580 216014293 /nfs/dbraw/zinc/01/42/93/216014293.db2.gz SWXFTVOTOHOUMT-SFHVURJKSA-N 2 2 344.415 0.403 50 0 ECAALP Cn1cc[nH+]c1C1CCN(C(=O)[C@H]2CC(=O)N(CC[NH+](C)C)C2)CC1 ZINC000091985592 218098031 /nfs/dbraw/zinc/09/80/31/218098031.db2.gz XIPHGUJPCJFYJN-HNNXBMFYSA-N 2 2 347.463 0.536 50 0 ECAALP CCN(C)c1cc(N2C[C@H](CO)[C@H](C[NH+]3CCC(O)CC3)C2)nc[nH+]1 ZINC000095354705 218288259 /nfs/dbraw/zinc/28/82/59/218288259.db2.gz IFDKSNIKKWSQQY-HUUCEWRRSA-N 2 2 349.479 0.434 50 0 ECAALP CCN(C)c1cc(N2C[C@H](CO)[C@H](C[NH+]3CCC(O)CC3)C2)[nH+]cn1 ZINC000095354705 218288261 /nfs/dbraw/zinc/28/82/61/218288261.db2.gz IFDKSNIKKWSQQY-HUUCEWRRSA-N 2 2 349.479 0.434 50 0 ECAALP C[C@@H](C[NH2+]Cc1cnc(N2CC[NH+](C)CC2)nc1)Cn1cc[nH+]c1 ZINC000095416643 218356050 /nfs/dbraw/zinc/35/60/50/218356050.db2.gz QBEPUWDEZGGXJS-HNNXBMFYSA-N 3 2 329.452 0.851 50 0 ECAALP Nc1nc(N2CCC(O)(Cn3cc[nH+]c3)CC2)cc([C@@H]2CCOC2)[nH+]1 ZINC000299796981 258100885 /nfs/dbraw/zinc/10/08/85/258100885.db2.gz OQARCHXEAKPSGT-CYBMUJFWSA-N 2 2 344.419 0.791 50 0 ECAALP C[NH+](C)C1(CNC(=O)[C@@H]2COCC[N@@H+]2CC2CCC2)CCOCC1 ZINC000187354232 289054701 /nfs/dbraw/zinc/05/47/01/289054701.db2.gz LVILVJOCXSVXAX-INIZCTEOSA-N 2 2 339.480 0.714 50 0 ECAALP C[NH+](C)C1(CNC(=O)[C@@H]2COCC[N@H+]2CC2CCC2)CCOCC1 ZINC000187354232 289054704 /nfs/dbraw/zinc/05/47/04/289054704.db2.gz LVILVJOCXSVXAX-INIZCTEOSA-N 2 2 339.480 0.714 50 0 ECAALP Cc1cc2[nH+]cn(C[C@H](O)C[NH2+]C[C@@H]3CN(C)CCO3)c2cc1C ZINC000069901909 435974074 /nfs/dbraw/zinc/97/40/74/435974074.db2.gz USNRDPAAWHSLOK-HZPDHXFCSA-N 2 2 332.448 0.934 50 0 ECAALP O=C(C[N@@H+]1CCNC(=O)CC1)N1CC[NH+](Cc2ccsc2)CC1 ZINC000071841164 436018973 /nfs/dbraw/zinc/01/89/73/436018973.db2.gz YMRCIOSAZPHXGO-UHFFFAOYSA-N 2 2 336.461 0.214 50 0 ECAALP O=C(C[N@H+]1CCNC(=O)CC1)N1CC[NH+](Cc2ccsc2)CC1 ZINC000071841164 436018978 /nfs/dbraw/zinc/01/89/78/436018978.db2.gz YMRCIOSAZPHXGO-UHFFFAOYSA-N 2 2 336.461 0.214 50 0 ECAALP CCOC(=O)C1=C(O)NC(N2CC[NH+](C)CC2)=[NH+][C@@H]1c1ccccc1 ZINC000034065330 436252605 /nfs/dbraw/zinc/25/26/05/436252605.db2.gz IPRYZUVUMQMFDV-HUUCEWRRSA-N 2 2 344.415 0.640 50 0 ECAALP O=C(NCc1cc2n(n1)CC[NH2+]C2)[C@@H](c1cccnc1)[NH+]1CCCC1 ZINC000082121581 436360674 /nfs/dbraw/zinc/36/06/74/436360674.db2.gz UNGDTMNQFVHXDM-QGZVFWFLSA-N 2 2 340.431 0.835 50 0 ECAALP COC1CCN(c2[nH+]cnc(NCC[NH+]3CCOCC3)c2N)CC1 ZINC000105447251 436573882 /nfs/dbraw/zinc/57/38/82/436573882.db2.gz WOENSBBSUMUZIO-UHFFFAOYSA-N 2 2 336.440 0.418 50 0 ECAALP CCOC(=O)[C@@H]1CCC[N@@H+]([C@H](C)C(=O)N2CC[NH+](CC)CC2)C1 ZINC000058615976 436627342 /nfs/dbraw/zinc/62/73/42/436627342.db2.gz DIVBUGJSUFKWEY-HUUCEWRRSA-N 2 2 325.453 0.814 50 0 ECAALP CCOC(=O)[C@@H]1CCC[N@H+]([C@H](C)C(=O)N2CC[NH+](CC)CC2)C1 ZINC000058615976 436627344 /nfs/dbraw/zinc/62/73/44/436627344.db2.gz DIVBUGJSUFKWEY-HUUCEWRRSA-N 2 2 325.453 0.814 50 0 ECAALP C[NH+](C)[C@@H](CNC(=O)NC1CC[NH+](CC(N)=O)CC1)c1ccco1 ZINC000065437421 436661599 /nfs/dbraw/zinc/66/15/99/436661599.db2.gz NPEPCVVZTUBGQP-ZDUSSCGKSA-N 2 2 337.424 0.131 50 0 ECAALP CC1CC[NH+](C[C@H](O)CN2CCN(Cc3[nH+]ccn3C)CC2)CC1 ZINC000069452110 436774751 /nfs/dbraw/zinc/77/47/51/436774751.db2.gz QVRXADOEKVUCKU-KRWDZBQOSA-N 2 2 335.496 0.631 50 0 ECAALP OCCNc1nc(N2CC([NH+]3CCCCC3)C2)cc([C@H]2CCOC2)[nH+]1 ZINC000426370438 438054358 /nfs/dbraw/zinc/05/43/58/438054358.db2.gz ZTBHBJYCXMRGIG-AWEZNQCLSA-N 2 2 347.463 1.059 50 0 ECAALP C[C@H](C(=O)N1CC[NH+](Cc2ccc(O)cc2)CC1)N1CC[NH+](C)CC1 ZINC000630095454 440850666 /nfs/dbraw/zinc/85/06/66/440850666.db2.gz RWMPEUIIMCPSHW-MRXNPFEDSA-N 2 2 346.475 0.672 50 0 ECAALP C[NH+](C)[C@@H]1CN(C(=O)Cc2cn3c([nH+]2)CCCC3)C[C@@H]1n1ccnn1 ZINC000685939966 549727365 /nfs/dbraw/zinc/72/73/65/549727365.db2.gz DLTQBDFRPGIRKX-CABCVRRESA-N 2 2 343.435 0.367 50 0 ECAALP Cc1ccccc1C[NH+]1CCN(C(=O)C[N@@H+]2CCNC(=O)CC2)CC1 ZINC000054258662 214228872 /nfs/dbraw/zinc/22/88/72/214228872.db2.gz SLDNZDLGICIUDP-UHFFFAOYSA-N 2 2 344.459 0.461 50 0 ECAALP Cc1ccccc1C[NH+]1CCN(C(=O)C[N@H+]2CCNC(=O)CC2)CC1 ZINC000054258662 214228874 /nfs/dbraw/zinc/22/88/74/214228874.db2.gz SLDNZDLGICIUDP-UHFFFAOYSA-N 2 2 344.459 0.461 50 0 ECAALP Cn1c(CC2CC[NH2+]CC2)nnc1SCC[NH+]1CCOCC1 ZINC000055198013 214286626 /nfs/dbraw/zinc/28/66/26/214286626.db2.gz JTEFBDYFHZRNLU-UHFFFAOYSA-N 2 2 325.482 0.782 50 0 ECAALP Cc1ccc[nH+]c1NCCNC(=O)C[C@@H]1C(=O)NCC[N@H+]1C(C)C ZINC000055225772 214290955 /nfs/dbraw/zinc/29/09/55/214290955.db2.gz OJJHCYBIAHJPAL-CQSZACIVSA-N 2 2 333.436 0.517 50 0 ECAALP Cc1ccc[nH+]c1NCCNC(=O)C[C@@H]1C(=O)NCC[N@@H+]1C(C)C ZINC000055225772 214290956 /nfs/dbraw/zinc/29/09/56/214290956.db2.gz OJJHCYBIAHJPAL-CQSZACIVSA-N 2 2 333.436 0.517 50 0 ECAALP c1cnn(C[C@H]2C[N@H+](Cc3cc4n(n3)CCC[NH2+]C4)CCCO2)c1 ZINC000072157539 216047251 /nfs/dbraw/zinc/04/72/51/216047251.db2.gz FZFJSIKEIMRMLO-QGZVFWFLSA-N 2 2 330.436 0.864 50 0 ECAALP c1cnn(C[C@H]2C[N@@H+](Cc3cc4n(n3)CCC[NH2+]C4)CCCO2)c1 ZINC000072157539 216047252 /nfs/dbraw/zinc/04/72/52/216047252.db2.gz FZFJSIKEIMRMLO-QGZVFWFLSA-N 2 2 330.436 0.864 50 0 ECAALP Cc1cc2c(cc1C[NH+]1C[C@H](CO)[C@H](C[N@H+](C)CCO)C1)OCO2 ZINC000091645715 218039157 /nfs/dbraw/zinc/03/91/57/218039157.db2.gz GZNHIXKAHPGYCP-HZPDHXFCSA-N 2 2 336.432 0.688 50 0 ECAALP Cc1cc2c(cc1C[NH+]1C[C@H](CO)[C@H](C[N@@H+](C)CCO)C1)OCO2 ZINC000091645715 218039160 /nfs/dbraw/zinc/03/91/60/218039160.db2.gz GZNHIXKAHPGYCP-HZPDHXFCSA-N 2 2 336.432 0.688 50 0 ECAALP Cc1cc2c(cc1C[N@@H+]1C[C@H](CO)[C@H](C[NH+](C)CCO)C1)OCO2 ZINC000091645715 218039163 /nfs/dbraw/zinc/03/91/63/218039163.db2.gz GZNHIXKAHPGYCP-HZPDHXFCSA-N 2 2 336.432 0.688 50 0 ECAALP Cc1cc2c(cc1C[N@H+]1C[C@H](CO)[C@H](C[NH+](C)CCO)C1)OCO2 ZINC000091645715 218039164 /nfs/dbraw/zinc/03/91/64/218039164.db2.gz GZNHIXKAHPGYCP-HZPDHXFCSA-N 2 2 336.432 0.688 50 0 ECAALP [NH3+]C1(C(=O)N2CCC[C@]3(CCC(=O)N(CCc4c[nH+]c[nH]4)C3)C2)CC1 ZINC000091779147 218064648 /nfs/dbraw/zinc/06/46/48/218064648.db2.gz ZBZVYHONHQXBIK-QGZVFWFLSA-N 2 2 345.447 0.675 50 0 ECAALP [NH3+]C1(C(=O)N2CCC[C@]3(CCC(=O)N(CCc4c[nH]c[nH+]4)C3)C2)CC1 ZINC000091779147 218064650 /nfs/dbraw/zinc/06/46/50/218064650.db2.gz ZBZVYHONHQXBIK-QGZVFWFLSA-N 2 2 345.447 0.675 50 0 ECAALP COc1c(C)c[nH+]c(CN(C)C(=O)[C@@H]2CCC[N@H+](CC(N)=O)C2)c1C ZINC000092003119 218101560 /nfs/dbraw/zinc/10/15/60/218101560.db2.gz DQBVSYLPGAMPBU-CQSZACIVSA-N 2 2 348.447 0.863 50 0 ECAALP COc1c(C)c[nH+]c(CN(C)C(=O)[C@@H]2CCC[N@@H+](CC(N)=O)C2)c1C ZINC000092003119 218101562 /nfs/dbraw/zinc/10/15/62/218101562.db2.gz DQBVSYLPGAMPBU-CQSZACIVSA-N 2 2 348.447 0.863 50 0 ECAALP COCCN1CC[C@]2(CN(Cc3[nH+]ccn3C)CC[N@@H+]2C)CCC1=O ZINC000095358045 218291457 /nfs/dbraw/zinc/29/14/57/218291457.db2.gz SSSUAQVTMOLYAK-SFHVURJKSA-N 2 2 349.479 0.565 50 0 ECAALP COCCN1CC[C@]2(CN(Cc3[nH+]ccn3C)CC[N@H+]2C)CCC1=O ZINC000095358045 218291460 /nfs/dbraw/zinc/29/14/60/218291460.db2.gz SSSUAQVTMOLYAK-SFHVURJKSA-N 2 2 349.479 0.565 50 0 ECAALP CC[NH+]1CCC([N@H+](CC(=O)NCC(=O)N2CCCC2)C2CC2)CC1 ZINC000095446699 218390661 /nfs/dbraw/zinc/39/06/61/218390661.db2.gz YMPFILXDZVVGKB-UHFFFAOYSA-N 2 2 336.480 0.674 50 0 ECAALP CC[NH+]1CCC([N@@H+](CC(=O)NCC(=O)N2CCCC2)C2CC2)CC1 ZINC000095446699 218390663 /nfs/dbraw/zinc/39/06/63/218390663.db2.gz YMPFILXDZVVGKB-UHFFFAOYSA-N 2 2 336.480 0.674 50 0 ECAALP C[C@@H](O)C[NH+]1CCN(C(=O)[C@H]2CCCN(c3cccc[nH+]3)C2)CC1 ZINC000069980942 435980469 /nfs/dbraw/zinc/98/04/69/435980469.db2.gz CCZFQJOVLXDZSJ-CVEARBPZSA-N 2 2 332.448 0.823 50 0 ECAALP CC(C)[C@H](CNC(=O)NCCCn1cc[nH+]c1)[NH+]1CCN(C)CC1 ZINC000071798627 436014048 /nfs/dbraw/zinc/01/40/48/436014048.db2.gz KHVGTNXUINJQKW-INIZCTEOSA-N 2 2 336.484 0.844 50 0 ECAALP CC(C)[C@H](CNC(=O)NCCCn1cc[nH+]c1)N1CC[NH+](C)CC1 ZINC000071798627 436014053 /nfs/dbraw/zinc/01/40/53/436014053.db2.gz KHVGTNXUINJQKW-INIZCTEOSA-N 2 2 336.484 0.844 50 0 ECAALP Cn1cc[nH+]c1CC[C@@H]1CCCCN1C(=O)c1cn(CC[NH3+])nn1 ZINC000077299910 436230199 /nfs/dbraw/zinc/23/01/99/436230199.db2.gz PNNXNDZXRUWRGU-ZDUSSCGKSA-N 2 2 331.424 0.598 50 0 ECAALP O=C(NCc1cc2n(n1)CC[NH2+]C2)[C@H](c1cccnc1)[NH+]1CCCC1 ZINC000082121580 436361342 /nfs/dbraw/zinc/36/13/42/436361342.db2.gz UNGDTMNQFVHXDM-KRWDZBQOSA-N 2 2 340.431 0.835 50 0 ECAALP C[NH+](C)CCN1C[C@H](C(=O)N2CC[NH+](Cc3ccco3)CC2)CC1=O ZINC000095516916 436498454 /nfs/dbraw/zinc/49/84/54/436498454.db2.gz VPEFHTZHIFXTDI-OAHLLOKOSA-N 2 2 348.447 0.334 50 0 ECAALP C[C@@H](Cn1cccn1)[NH2+]CCC(=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000069538565 436779599 /nfs/dbraw/zinc/77/95/99/436779599.db2.gz KQRHHPJSWSURFU-INIZCTEOSA-N 2 2 342.447 0.995 50 0 ECAALP CCCc1c[nH+]c(C)nc1N[C@@H]1CC[N@H+](CC(=O)N(C)C)C[C@H]1O ZINC000426444587 438060686 /nfs/dbraw/zinc/06/06/86/438060686.db2.gz MEFCNXWWHPRNAU-HUUCEWRRSA-N 2 2 335.452 0.673 50 0 ECAALP CCCc1c[nH+]c(C)nc1N[C@@H]1CC[N@@H+](CC(=O)N(C)C)C[C@H]1O ZINC000426444587 438060688 /nfs/dbraw/zinc/06/06/88/438060688.db2.gz MEFCNXWWHPRNAU-HUUCEWRRSA-N 2 2 335.452 0.673 50 0 ECAALP CC(C)NC(=O)C[NH+]1CCN(c2cc([C@H]3C[C@@H]([NH3+])C3)ncn2)CC1 ZINC000244899595 545936546 /nfs/dbraw/zinc/93/65/46/545936546.db2.gz ZMOKHWPDFQJNJU-OKILXGFUSA-N 2 2 332.452 0.328 50 0 ECAALP O=C(C[NH+]1CCC(O)CC1)N1CCC[N@H+](Cc2ccncc2)CC1 ZINC000244716034 612474139 /nfs/dbraw/zinc/47/41/39/612474139.db2.gz LHBXBESOVDBSRC-UHFFFAOYSA-N 2 2 332.448 0.573 50 0 ECAALP O=C(C[NH+]1CCC(O)CC1)N1CCC[N@@H+](Cc2ccncc2)CC1 ZINC000244716034 612474144 /nfs/dbraw/zinc/47/41/44/612474144.db2.gz LHBXBESOVDBSRC-UHFFFAOYSA-N 2 2 332.448 0.573 50 0 ECAALP CC(C)NC(=O)[C@@H]1C[C@H]([NH3+])CN1C(=O)c1ccc(Cn2cc[nH+]c2)o1 ZINC000067819236 215222163 /nfs/dbraw/zinc/22/21/63/215222163.db2.gz HUZPEWMTXUISLO-JSGCOSHPSA-N 2 2 345.403 0.591 50 0 ECAALP C[N@H+](CC(=O)N1CCC([NH+]2CCC(O)CC2)CC1)Cc1ccncc1 ZINC000072157002 216046902 /nfs/dbraw/zinc/04/69/02/216046902.db2.gz WJOBBIAPIFCGEQ-UHFFFAOYSA-N 2 2 346.475 0.961 50 0 ECAALP C[N@@H+](CC(=O)N1CCC([NH+]2CCC(O)CC2)CC1)Cc1ccncc1 ZINC000072157002 216046904 /nfs/dbraw/zinc/04/69/04/216046904.db2.gz WJOBBIAPIFCGEQ-UHFFFAOYSA-N 2 2 346.475 0.961 50 0 ECAALP C[C@H](CNC(=O)[C@@H]1C[N@H+](C)CCO1)[NH+]1CCN(c2ccccc2)CC1 ZINC000072301478 216139660 /nfs/dbraw/zinc/13/96/60/216139660.db2.gz UQMRRSKQYIVJSA-AEFFLSMTSA-N 2 2 346.475 0.644 50 0 ECAALP C[C@H](CNC(=O)[C@@H]1C[N@@H+](C)CCO1)[NH+]1CCN(c2ccccc2)CC1 ZINC000072301478 216139664 /nfs/dbraw/zinc/13/96/64/216139664.db2.gz UQMRRSKQYIVJSA-AEFFLSMTSA-N 2 2 346.475 0.644 50 0 ECAALP Cn1c(C[NH+]2CCC(c3nc(N)n[nH]3)CC2)nnc1[C@H]1C[C@@H]([NH3+])C1 ZINC000244574845 243042376 /nfs/dbraw/zinc/04/23/76/243042376.db2.gz CSFNEXDPEIIQHC-PHIMTYICSA-N 2 2 331.428 0.100 50 0 ECAALP O=C(C[NH+]1CCN(c2ncccn2)CC1)N1CCC2(C1)CC[NH2+]CC2 ZINC000244633641 243047676 /nfs/dbraw/zinc/04/76/76/243047676.db2.gz GGUHMASIQHYVDB-UHFFFAOYSA-N 2 2 344.463 0.201 50 0 ECAALP COc1cc(C[N@@H+]2CC[C@@H](N3CC[NH+](C)CC3)[C@H](O)C2)cc(OC)c1 ZINC000019788713 212066342 /nfs/dbraw/zinc/06/63/42/212066342.db2.gz GLKQLLCVPMEQRI-RTBURBONSA-N 2 2 349.475 0.886 50 0 ECAALP COc1cc(C[N@H+]2CC[C@@H](N3CC[NH+](C)CC3)[C@H](O)C2)cc(OC)c1 ZINC000019788713 212066344 /nfs/dbraw/zinc/06/63/44/212066344.db2.gz GLKQLLCVPMEQRI-RTBURBONSA-N 2 2 349.475 0.886 50 0 ECAALP CC[NH+]1CCN(C2=[NH+][C@@H](C(=O)Nc3ccccc3)CC(=O)N2)CC1 ZINC000019727880 212058376 /nfs/dbraw/zinc/05/83/76/212058376.db2.gz OQQQJGSVENNZNU-CQSZACIVSA-N 2 2 329.404 0.507 50 0 ECAALP C[NH+](C)CCCn1cc[nH+]c1C1CCN(C(=O)[C@@H]2C[NH2+]CCO2)CC1 ZINC000095355873 218289444 /nfs/dbraw/zinc/28/94/44/218289444.db2.gz TVWMAWADHCXSKY-INIZCTEOSA-N 3 2 349.479 0.529 50 0 ECAALP CN(c1ccccc1C[N@@H+]1CCO[C@H](C(N)=O)C1)C1CC[NH+](C)CC1 ZINC000092735409 258066509 /nfs/dbraw/zinc/06/65/09/258066509.db2.gz KONBUVRQMOUIBY-SFHVURJKSA-N 2 2 346.475 0.903 50 0 ECAALP CN(c1ccccc1C[N@H+]1CCO[C@H](C(N)=O)C1)C1CC[NH+](C)CC1 ZINC000092735409 258066511 /nfs/dbraw/zinc/06/65/11/258066511.db2.gz KONBUVRQMOUIBY-SFHVURJKSA-N 2 2 346.475 0.903 50 0 ECAALP O[C@@H](C[NH+]1CCN(C[C@H](O)C[NH+]2CCOCC2)CC1)c1ccccc1 ZINC000069739558 435963423 /nfs/dbraw/zinc/96/34/23/435963423.db2.gz PESLZVWUWINHKP-OALUTQOASA-N 2 2 349.475 0.031 50 0 ECAALP Cn1cc[nH+]c1CC[C@H]1CCCCN1C(=O)c1cn(CC[NH3+])nn1 ZINC000077299913 436232186 /nfs/dbraw/zinc/23/21/86/436232186.db2.gz PNNXNDZXRUWRGU-CYBMUJFWSA-N 2 2 331.424 0.598 50 0 ECAALP CC[NH+](CC)C[C@@H](O)COc1cc(C[NH+]2CC(O)C2)ccc1OC ZINC000095496779 436497092 /nfs/dbraw/zinc/49/70/92/436497092.db2.gz UWGZOFIVXMMIOC-MRXNPFEDSA-N 2 2 338.448 0.953 50 0 ECAALP O=C(CC[NH+]1CCOCC1)N1CC[N@H+](Cc2ccccc2)C[C@@H](O)C1 ZINC000095506367 436497208 /nfs/dbraw/zinc/49/72/08/436497208.db2.gz JELZZPYZZVBGSX-GOSISDBHSA-N 2 2 347.459 0.414 50 0 ECAALP O=C(CC[NH+]1CCOCC1)N1CC[N@@H+](Cc2ccccc2)C[C@@H](O)C1 ZINC000095506367 436497212 /nfs/dbraw/zinc/49/72/12/436497212.db2.gz JELZZPYZZVBGSX-GOSISDBHSA-N 2 2 347.459 0.414 50 0 ECAALP C[N@@H+]1CCC[C@H]1C(=O)N1CC[NH+](CCC(=O)OC(C)(C)C)CC1 ZINC000162697840 436910771 /nfs/dbraw/zinc/91/07/71/436910771.db2.gz OLPJWCXNFVWSHM-AWEZNQCLSA-N 2 2 325.453 0.957 50 0 ECAALP C[N@H+]1CCC[C@H]1C(=O)N1CC[NH+](CCC(=O)OC(C)(C)C)CC1 ZINC000162697840 436910772 /nfs/dbraw/zinc/91/07/72/436910772.db2.gz OLPJWCXNFVWSHM-AWEZNQCLSA-N 2 2 325.453 0.957 50 0 ECAALP OCCNc1nc(NCC[NH+]2CCCCCC2)cc([C@H]2CCOC2)[nH+]1 ZINC000426544265 438066133 /nfs/dbraw/zinc/06/61/33/438066133.db2.gz CJYOSAZAIRDWIF-HNNXBMFYSA-N 2 2 349.479 0.516 50 0 ECAALP OC1CN(c2nc(NCC[NH+]3CCCCC3)cc([C@@H]3CCOC3)[nH+]2)C1 ZINC000426707299 438070914 /nfs/dbraw/zinc/07/09/14/438070914.db2.gz YFINVBGJADVMOL-CQSZACIVSA-N 2 2 347.463 1.059 50 0 ECAALP C[C@H](C(=O)NCCCOC1CC[NH+](C)CC1)[NH+]1CCN(C)CC1 ZINC000534634128 439530879 /nfs/dbraw/zinc/53/08/79/439530879.db2.gz TXYXKRFBXRWSNY-OAHLLOKOSA-N 2 2 326.485 0.239 50 0 ECAALP CN(C)c1[nH+]cc(C[NH2+]C2CCN(S(=O)(=O)C3CC3)CC2)n1C ZINC000583969834 439532209 /nfs/dbraw/zinc/53/22/09/439532209.db2.gz AACPUHWXVOZCRI-UHFFFAOYSA-N 2 2 341.481 0.532 50 0 ECAALP C[NH+](C)[C@@H]1CN(C(=O)c2ccc(Cn3cc[nH+]c3)o2)CC[C@@H]1CO ZINC000581799215 738441130 /nfs/dbraw/zinc/44/11/30/738441130.db2.gz MEFMJMDDJFZART-UKRRQHHQSA-N 2 2 332.404 0.909 50 0 ECAALP Cc1cc2[nH+]cn(C[C@@H](O)C[NH2+]C[C@H]3CN(C)CCO3)c2cc1C ZINC000069901919 202297258 /nfs/dbraw/zinc/29/72/58/202297258.db2.gz USNRDPAAWHSLOK-HOTGVXAUSA-N 2 2 332.448 0.934 50 0 ECAALP CCN(C[C@@H](O)c1cccc(O)c1)C(=O)C[N@H+](C)C1CC[NH2+]CC1 ZINC000214988098 241100648 /nfs/dbraw/zinc/10/06/48/241100648.db2.gz OIYVXBDDDXSRDR-QGZVFWFLSA-N 2 2 335.448 0.958 50 0 ECAALP CCN(C[C@@H](O)c1cccc(O)c1)C(=O)C[N@@H+](C)C1CC[NH2+]CC1 ZINC000214988098 241100656 /nfs/dbraw/zinc/10/06/56/241100656.db2.gz OIYVXBDDDXSRDR-QGZVFWFLSA-N 2 2 335.448 0.958 50 0 ECAALP C[N@H+](CC(=O)N[C@H]1[C@H]2CCO[C@H]2[C@@H]1[NH+]1CCCC1)Cc1ccncc1 ZINC000219183013 241366644 /nfs/dbraw/zinc/36/66/44/241366644.db2.gz LFSWWAMSOXJUCP-QXCFHYIPSA-N 2 2 344.459 0.881 50 0 ECAALP C[N@@H+](CC(=O)N[C@H]1[C@H]2CCO[C@H]2[C@@H]1[NH+]1CCCC1)Cc1ccncc1 ZINC000219183013 241366647 /nfs/dbraw/zinc/36/66/47/241366647.db2.gz LFSWWAMSOXJUCP-QXCFHYIPSA-N 2 2 344.459 0.881 50 0 ECAALP COCCN1CC[C@@]2(CN(c3nc(N)cc[nH+]3)CC[N@@H+]2C)CCC1=O ZINC000107685418 204243422 /nfs/dbraw/zinc/24/34/22/204243422.db2.gz UORIELSYJHPDDL-QGZVFWFLSA-N 2 2 348.451 0.208 50 0 ECAALP COCCN1CC[C@@]2(CN(c3nc(N)cc[nH+]3)CC[N@H+]2C)CCC1=O ZINC000107685418 204243427 /nfs/dbraw/zinc/24/34/27/204243427.db2.gz UORIELSYJHPDDL-QGZVFWFLSA-N 2 2 348.451 0.208 50 0 ECAALP Cc1cc(=O)[nH]c(CNC(=O)[C@@H]2CCC[N@H+]2C2CC[NH+](C)CC2)n1 ZINC000299790216 258096389 /nfs/dbraw/zinc/09/63/89/258096389.db2.gz BAUVFJZDHFSAES-AWEZNQCLSA-N 2 2 333.436 0.665 50 0 ECAALP Cc1cc(=O)[nH]c(CNC(=O)[C@@H]2CCC[N@@H+]2C2CC[NH+](C)CC2)n1 ZINC000299790216 258096390 /nfs/dbraw/zinc/09/63/90/258096390.db2.gz BAUVFJZDHFSAES-AWEZNQCLSA-N 2 2 333.436 0.665 50 0 ECAALP C[C@H]1C[N@H+](Cc2ccccc2)C[C@@H]1[NH2+]CC1CN(S(C)(=O)=O)C1 ZINC000189708424 437606391 /nfs/dbraw/zinc/60/63/91/437606391.db2.gz GZBMFWTUGIWVQO-YOEHRIQHSA-N 2 2 337.489 0.988 50 0 ECAALP C[C@H]1C[N@@H+](Cc2ccccc2)C[C@@H]1[NH2+]CC1CN(S(C)(=O)=O)C1 ZINC000189708424 437606396 /nfs/dbraw/zinc/60/63/96/437606396.db2.gz GZBMFWTUGIWVQO-YOEHRIQHSA-N 2 2 337.489 0.988 50 0 ECAALP C[NH+](C)[C@H](C[NH2+]C[C@H]1CNc2c(C(N)=O)cnn2C1)c1ccccc1 ZINC000069590165 435951919 /nfs/dbraw/zinc/95/19/19/435951919.db2.gz CGYTVEIWKNBIMU-XJKSGUPXSA-N 2 2 342.447 0.916 50 0 ECAALP C[NH+]1CCC([NH2+]Cc2cc3n(n2)CCCN(S(C)(=O)=O)C3)CC1 ZINC000082096455 436361070 /nfs/dbraw/zinc/36/10/70/436361070.db2.gz VNMYUASDWUMFCV-UHFFFAOYSA-N 2 2 341.481 0.232 50 0 ECAALP Cn1ncc2c1nc[nH+]c2N1CCN(C(=O)C[N@H+](C)C2CC2)CC1 ZINC000046602650 436398460 /nfs/dbraw/zinc/39/84/60/436398460.db2.gz LCXCHLCGIFRZDE-UHFFFAOYSA-N 2 2 329.408 0.106 50 0 ECAALP Cn1ncc2c1nc[nH+]c2N1CCN(C(=O)C[N@@H+](C)C2CC2)CC1 ZINC000046602650 436398462 /nfs/dbraw/zinc/39/84/62/436398462.db2.gz LCXCHLCGIFRZDE-UHFFFAOYSA-N 2 2 329.408 0.106 50 0 ECAALP Cn1cc[nH+]c1C1CCN(C(=O)[C@@H]2CC(=O)N(CC[NH+](C)C)C2)CC1 ZINC000091985589 436465007 /nfs/dbraw/zinc/46/50/07/436465007.db2.gz XIPHGUJPCJFYJN-OAHLLOKOSA-N 2 2 347.463 0.536 50 0 ECAALP CN(Cc1n[nH]c2c1CCCCC2)C(=O)[C@@]12C[NH2+]C[C@@H]1C[N@H+](C)C2 ZINC000096137395 436515162 /nfs/dbraw/zinc/51/51/62/436515162.db2.gz WEDBIKKIKNLLHY-FZKQIMNGSA-N 2 2 331.464 0.788 50 0 ECAALP CN(Cc1n[nH]c2c1CCCCC2)C(=O)[C@@]12C[NH2+]C[C@@H]1C[N@@H+](C)C2 ZINC000096137395 436515163 /nfs/dbraw/zinc/51/51/63/436515163.db2.gz WEDBIKKIKNLLHY-FZKQIMNGSA-N 2 2 331.464 0.788 50 0 ECAALP [NH3+]C1CC(c2cc(N3CCN(CC[NH+]4CCOCC4)CC3)ncn2)C1 ZINC000223591484 436707466 /nfs/dbraw/zinc/70/74/66/436707466.db2.gz PNFPZHCWOLAEID-UHFFFAOYSA-N 2 2 346.479 0.136 50 0 ECAALP C[C@@H](C(=O)N1CCC(N2CC[NH+](CCO)CC2)CC1)[NH+]1CCCC1 ZINC000584898199 439625846 /nfs/dbraw/zinc/62/58/46/439625846.db2.gz WZHUYVDTXQBMTB-INIZCTEOSA-N 2 2 338.496 0.072 50 0 ECAALP CC1CC[NH+](C[C@@H](O)CN2CCN(Cc3[nH+]ccn3C)CC2)CC1 ZINC000069452112 203002472 /nfs/dbraw/zinc/00/24/72/203002472.db2.gz QVRXADOEKVUCKU-QGZVFWFLSA-N 2 2 335.496 0.631 50 0 ECAALP CC[C@H]1CN([C@@H](C)C(=O)N2CC[NH+](CC)CC2)CC[N@@H+]1CCOC ZINC000069738393 203042406 /nfs/dbraw/zinc/04/24/06/203042406.db2.gz NMUBHQOIXXRIQQ-IRXDYDNUSA-N 2 2 340.512 0.582 50 0 ECAALP CC[C@H]1CN([C@@H](C)C(=O)N2CC[NH+](CC)CC2)CC[N@H+]1CCOC ZINC000069738393 203042409 /nfs/dbraw/zinc/04/24/09/203042409.db2.gz NMUBHQOIXXRIQQ-IRXDYDNUSA-N 2 2 340.512 0.582 50 0 ECAALP C[NH+](C)[C@@H](C(=O)N1CC[NH+](C[C@H]2COCCO2)CC1)c1ccccc1 ZINC000075138214 203305378 /nfs/dbraw/zinc/30/53/78/203305378.db2.gz GRHLBVBOADDYJM-ZWKOTPCHSA-N 2 2 347.459 0.849 50 0 ECAALP C[NH+](C)CC(C)(C)C[NH2+]CC(=O)Nc1ccc(S(N)(=O)=O)cc1 ZINC000003342425 205658526 /nfs/dbraw/zinc/65/85/26/205658526.db2.gz RRCOYHCYLVRBTO-UHFFFAOYSA-N 2 2 342.465 0.450 50 0 ECAALP C[NH+](C)[C@@H](C[NH2+]C[C@H]1CNc2c(C(N)=O)cnn2C1)c1ccccc1 ZINC000069590159 435950726 /nfs/dbraw/zinc/95/07/26/435950726.db2.gz CGYTVEIWKNBIMU-BBRMVZONSA-N 2 2 342.447 0.916 50 0 ECAALP O=C(C[N@@H+]1CCOc2ccccc2C1)NCc1cc2n(n1)CC[NH2+]C2 ZINC000082099956 436362094 /nfs/dbraw/zinc/36/20/94/436362094.db2.gz YHDRTHIDTQAISS-UHFFFAOYSA-N 2 2 341.415 0.497 50 0 ECAALP O=C(C[N@H+]1CCOc2ccccc2C1)NCc1cc2n(n1)CC[NH2+]C2 ZINC000082099956 436362100 /nfs/dbraw/zinc/36/21/00/436362100.db2.gz YHDRTHIDTQAISS-UHFFFAOYSA-N 2 2 341.415 0.497 50 0 ECAALP O=C(C[N@@H+]1C[C@H]2CC[C@@H]1CN(Cc1ccccn1)C2)N1CC[NH2+]CC1 ZINC000092003936 436464783 /nfs/dbraw/zinc/46/47/83/436464783.db2.gz LZAOQGIIKFBXTG-FUHWJXTLSA-N 2 2 343.475 0.410 50 0 ECAALP O=C(C[N@H+]1C[C@H]2CC[C@@H]1CN(Cc1ccccn1)C2)N1CC[NH2+]CC1 ZINC000092003936 436464786 /nfs/dbraw/zinc/46/47/86/436464786.db2.gz LZAOQGIIKFBXTG-FUHWJXTLSA-N 2 2 343.475 0.410 50 0 ECAALP Cc1cc(C[C@@H]2COC[C@@H]2NC(=O)C[N@@H+](C)C2CC[NH2+]CC2)on1 ZINC000096139633 436515615 /nfs/dbraw/zinc/51/56/15/436515615.db2.gz HMRPLXNMNSCWJX-CJNGLKHVSA-N 2 2 336.436 0.341 50 0 ECAALP Cc1cc(C[C@@H]2COC[C@@H]2NC(=O)C[N@H+](C)C2CC[NH2+]CC2)on1 ZINC000096139633 436515618 /nfs/dbraw/zinc/51/56/18/436515618.db2.gz HMRPLXNMNSCWJX-CJNGLKHVSA-N 2 2 336.436 0.341 50 0 ECAALP CC(C)Nc1cc(N2C[C@H](CO)[C@H](C[NH+]3CCC(O)CC3)C2)nc[nH+]1 ZINC000095379954 436492529 /nfs/dbraw/zinc/49/25/29/436492529.db2.gz IZRBTYSYTOVWCR-HUUCEWRRSA-N 2 2 349.479 0.798 50 0 ECAALP CC(C)Nc1cc(N2C[C@H](CO)[C@H](C[NH+]3CCC(O)CC3)C2)[nH+]cn1 ZINC000095379954 436492531 /nfs/dbraw/zinc/49/25/31/436492531.db2.gz IZRBTYSYTOVWCR-HUUCEWRRSA-N 2 2 349.479 0.798 50 0 ECAALP C[N@@H+]1CCCC[C@@H]1CCC(=O)N1CC[NH+](CCn2cncn2)CC1 ZINC000095385199 436494626 /nfs/dbraw/zinc/49/46/26/436494626.db2.gz BFIPRBFUODYFPX-MRXNPFEDSA-N 2 2 334.468 0.687 50 0 ECAALP C[N@H+]1CCCC[C@@H]1CCC(=O)N1CC[NH+](CCn2cncn2)CC1 ZINC000095385199 436494631 /nfs/dbraw/zinc/49/46/31/436494631.db2.gz BFIPRBFUODYFPX-MRXNPFEDSA-N 2 2 334.468 0.687 50 0 ECAALP COc1cccc(CN[C@@H]2C[NH2+]C[C@H]2O)c1OCCn1cc[nH+]c1 ZINC000055383452 436576289 /nfs/dbraw/zinc/57/62/89/436576289.db2.gz DLAOWNXQSQFKEQ-HUUCEWRRSA-N 2 2 332.404 0.393 50 0 ECAALP C[C@H](O)C[N@H+]1CCN(C(=O)NC[C@@H](c2ccco2)[NH+](C)C)C[C@@H]1C ZINC000108163320 436616194 /nfs/dbraw/zinc/61/61/94/436616194.db2.gz BBHFAZNWGKEEPK-KKUMJFAQSA-N 2 2 338.452 0.979 50 0 ECAALP Cn1cc(C[N@@H+]2C[C@H]3OC(=O)N(CCC[NH+]4CCOCC4)[C@H]3C2)cn1 ZINC000067910227 436729171 /nfs/dbraw/zinc/72/91/71/436729171.db2.gz VPJHVFUJEJSSSC-JKSUJKDBSA-N 2 2 349.435 0.147 50 0 ECAALP Cn1cc(C[N@H+]2C[C@H]3OC(=O)N(CCC[NH+]4CCOCC4)[C@H]3C2)cn1 ZINC000067910227 436729174 /nfs/dbraw/zinc/72/91/74/436729174.db2.gz VPJHVFUJEJSSSC-JKSUJKDBSA-N 2 2 349.435 0.147 50 0 ECAALP C[NH+]1CCN(C(=O)[C@@H]2CCCN(C(=O)[C@@H]([NH3+])c3ccccc3)C2)CC1 ZINC000253426088 436846136 /nfs/dbraw/zinc/84/61/36/436846136.db2.gz HBRYAKJHXGIQMP-SJORKVTESA-N 2 2 344.459 0.699 50 0 ECAALP OCCNc1nc(N2CC([NH+]3CCCCC3)C2)cc([C@@H]2CCOC2)[nH+]1 ZINC000426370441 438053413 /nfs/dbraw/zinc/05/34/13/438053413.db2.gz ZTBHBJYCXMRGIG-CQSZACIVSA-N 2 2 347.463 1.059 50 0 ECAALP Cc1[nH+]ccn1CCN(C)c1cc([C@@H]2CCOC2)[nH+]c(NCCO)n1 ZINC000426477389 438060894 /nfs/dbraw/zinc/06/08/94/438060894.db2.gz MBIKAJWVAKJCTP-CQSZACIVSA-N 2 2 346.435 1.026 50 0 ECAALP Cc1nc(N2CC[NH+](C)CC2)ncc1C(=O)NCCc1[nH]cc[nH+]1 ZINC000534587522 439529895 /nfs/dbraw/zinc/52/98/95/439529895.db2.gz SDNNBLIAPZKCNW-UHFFFAOYSA-N 2 2 329.408 0.232 50 0 ECAALP [NH3+][C@@H](Cc1c[nH+]c[nH]1)C(=O)NCCc1nc(-c2cccnc2)no1 ZINC000670467508 548017225 /nfs/dbraw/zinc/01/72/25/548017225.db2.gz SYHIZUKHVIVIQM-LBPRGKRZSA-N 2 2 327.348 0.083 50 0 ECAALP [NH3+][C@@H](Cc1ccn[nH]1)C(=O)NCC1(C[NH+]2CCOCC2)CCCCC1 ZINC000888097034 586349890 /nfs/dbraw/zinc/34/98/90/586349890.db2.gz ZFXZXSQDGGNAOL-INIZCTEOSA-N 2 2 349.479 0.678 50 0 ECAALP C[NH+](C)CCN(C[C@H]1CCCO1)C(=O)NCC[NH+]1CCOCC1 ZINC000069971708 203065926 /nfs/dbraw/zinc/06/59/26/203065926.db2.gz QJJKUKAKBLLNHN-OAHLLOKOSA-N 2 2 328.457 0.071 50 0 ECAALP COc1cc2c(cc1C[NH2+]CC(=O)N1CC[NH+](C)CC1)O[C@H](C)C2 ZINC000071837120 203124458 /nfs/dbraw/zinc/12/44/58/203124458.db2.gz RERTVXZSVBWIDK-CYBMUJFWSA-N 2 2 333.432 0.882 50 0 ECAALP COc1ccc2[nH]c(CCN(C)C(=O)C[C@@H]3COCC[NH2+]3)[nH+]c2c1 ZINC000072134651 203165916 /nfs/dbraw/zinc/16/59/16/203165916.db2.gz YMLUQVZLIVDTMP-GFCCVEGCSA-N 2 2 332.404 0.951 50 0 ECAALP C[NH+]1CCN(C(=O)[C@@H]2C[N@H+](Cc3cc4ccccc4o3)CCN2)CC1 ZINC000072169673 203181231 /nfs/dbraw/zinc/18/12/31/203181231.db2.gz RAOKXOJPQGGIRU-KRWDZBQOSA-N 2 2 342.443 0.981 50 0 ECAALP C[NH+]1CCN(C(=O)[C@@H]2C[N@@H+](Cc3cc4ccccc4o3)CCN2)CC1 ZINC000072169673 203181234 /nfs/dbraw/zinc/18/12/34/203181234.db2.gz RAOKXOJPQGGIRU-KRWDZBQOSA-N 2 2 342.443 0.981 50 0 ECAALP C[NH+]1CCN(C(=O)[C@@H]2CN(Cc3cc4ccccc4o3)CC[NH2+]2)CC1 ZINC000072169673 203181237 /nfs/dbraw/zinc/18/12/37/203181237.db2.gz RAOKXOJPQGGIRU-KRWDZBQOSA-N 2 2 342.443 0.981 50 0 ECAALP C[C@H]1C[N@H+](Cc2ccccc2)C[C@H]1[NH2+]CC1CN(S(C)(=O)=O)C1 ZINC000249430983 206358326 /nfs/dbraw/zinc/35/83/26/206358326.db2.gz GZBMFWTUGIWVQO-WMLDXEAASA-N 2 2 337.489 0.988 50 0 ECAALP C[C@H]1C[N@@H+](Cc2ccccc2)C[C@H]1[NH2+]CC1CN(S(C)(=O)=O)C1 ZINC000249430983 206358330 /nfs/dbraw/zinc/35/83/30/206358330.db2.gz GZBMFWTUGIWVQO-WMLDXEAASA-N 2 2 337.489 0.988 50 0 ECAALP Cc1[nH]c2ccc(CC(=O)NCC[N@@H+]3CCC[C@H](C(N)=O)C3)cc2[nH+]1 ZINC000299795821 258100285 /nfs/dbraw/zinc/10/02/85/258100285.db2.gz LCRYBCLUKALMNS-AWEZNQCLSA-N 2 2 343.431 0.727 50 0 ECAALP Cc1[nH]c2ccc(CC(=O)NCC[N@H+]3CCC[C@H](C(N)=O)C3)cc2[nH+]1 ZINC000299795821 258100287 /nfs/dbraw/zinc/10/02/87/258100287.db2.gz LCRYBCLUKALMNS-AWEZNQCLSA-N 2 2 343.431 0.727 50 0 ECAALP Cc1[nH]c2cc(CC(=O)NCC[N@@H+]3CCC[C@H](C(N)=O)C3)ccc2[nH+]1 ZINC000299795821 258100288 /nfs/dbraw/zinc/10/02/88/258100288.db2.gz LCRYBCLUKALMNS-AWEZNQCLSA-N 2 2 343.431 0.727 50 0 ECAALP Cc1[nH]c2cc(CC(=O)NCC[N@H+]3CCC[C@H](C(N)=O)C3)ccc2[nH+]1 ZINC000299795821 258100289 /nfs/dbraw/zinc/10/02/89/258100289.db2.gz LCRYBCLUKALMNS-AWEZNQCLSA-N 2 2 343.431 0.727 50 0 ECAALP COc1cc(=O)n2c(c1C(=O)NCCCn1cc[nH+]c1)CC[NH2+]CC2 ZINC000299801152 258104100 /nfs/dbraw/zinc/10/41/00/258104100.db2.gz VBAUTIGWMFLKFS-UHFFFAOYSA-N 2 2 345.403 0.019 50 0 ECAALP Cc1nc2n(n1)C[C@H]([NH2+]C[C@H](O)C[N@@H+]1CCc3ccccc3C1)CC2 ZINC000075132676 436153106 /nfs/dbraw/zinc/15/31/06/436153106.db2.gz GFSYXIAFRCCYSU-MSOLQXFVSA-N 2 2 341.459 0.910 50 0 ECAALP Cc1nc2n(n1)C[C@H]([NH2+]C[C@H](O)C[N@H+]1CCc3ccccc3C1)CC2 ZINC000075132676 436153109 /nfs/dbraw/zinc/15/31/09/436153109.db2.gz GFSYXIAFRCCYSU-MSOLQXFVSA-N 2 2 341.459 0.910 50 0 ECAALP C[NH+](C)[C@H](CNC(=O)NCC[NH+]1CCOCC1)c1cccs1 ZINC000044909800 436351842 /nfs/dbraw/zinc/35/18/42/436351842.db2.gz KVKADGQUZAFDNZ-CYBMUJFWSA-N 2 2 326.466 0.982 50 0 ECAALP COc1ccccc1N1CCN(C(=O)[C@@H]([NH3+])Cc2c[nH+]c[nH]2)CC1=O ZINC000091365099 436450075 /nfs/dbraw/zinc/45/00/75/436450075.db2.gz GYQMQWNPXOIKKO-ZDUSSCGKSA-N 2 2 343.387 0.164 50 0 ECAALP COc1ccc(C[NH+]2CCN(C(=O)C[NH+]3CCC(O)CC3)CC2)cc1 ZINC000051590533 436491407 /nfs/dbraw/zinc/49/14/07/436491407.db2.gz BEVPSOISHZORLM-UHFFFAOYSA-N 2 2 347.459 0.796 50 0 ECAALP COc1cccc(C[NH+]2CCC2)c1OC[C@@H](O)C[NH+]1CCOCC1 ZINC000095499061 436496699 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O=C(C[N@@H+]1CCCN(C(=O)CCc2c[nH+]c[nH]2)CC1)N1CCCC1 ZINC000329922216 546036409 /nfs/dbraw/zinc/03/64/09/546036409.db2.gz HXCVVAWTKXGZRP-UHFFFAOYSA-N 2 2 333.436 0.499 50 0 ECAALP O=C(C[N@H+]1CCCN(C(=O)CCc2c[nH+]c[nH]2)CC1)N1CCCC1 ZINC000329922216 546036414 /nfs/dbraw/zinc/03/64/14/546036414.db2.gz HXCVVAWTKXGZRP-UHFFFAOYSA-N 2 2 333.436 0.499 50 0 ECAALP O=C(C[N@@H+]1CCCN(C(=O)CCc2c[nH]c[nH+]2)CC1)N1CCCC1 ZINC000329922216 546036417 /nfs/dbraw/zinc/03/64/17/546036417.db2.gz HXCVVAWTKXGZRP-UHFFFAOYSA-N 2 2 333.436 0.499 50 0 ECAALP O=C(C[N@H+]1CCCN(C(=O)CCc2c[nH]c[nH+]2)CC1)N1CCCC1 ZINC000329922216 546036423 /nfs/dbraw/zinc/03/64/23/546036423.db2.gz HXCVVAWTKXGZRP-UHFFFAOYSA-N 2 2 333.436 0.499 50 0 ECAALP O=C(C[C@H]1C[N@H+](Cc2ccccc2)CCO1)NCC[NH+]1CCOCC1 ZINC000072293087 216128234 /nfs/dbraw/zinc/12/82/34/216128234.db2.gz MBJCWPPZSNFCEH-SFHVURJKSA-N 2 2 347.459 0.726 50 0 ECAALP O=C(C[C@H]1C[N@@H+](Cc2ccccc2)CCO1)NCC[NH+]1CCOCC1 ZINC000072293087 216128237 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C[C@@H](C(=O)NC(N)=O)[N@@H+]1CCCN(c2[nH]c3ccccc3[nH+]2)CC1 ZINC000069700712 274198639 /nfs/dbraw/zinc/19/86/39/274198639.db2.gz QZWOQKFNSYXODI-NSHDSACASA-N 2 2 330.392 0.658 50 0 ECAALP C[C@@H](C(=O)NC(N)=O)[N@H+]1CCCN(c2[nH]c3ccccc3[nH+]2)CC1 ZINC000069700712 274198640 /nfs/dbraw/zinc/19/86/40/274198640.db2.gz QZWOQKFNSYXODI-NSHDSACASA-N 2 2 330.392 0.658 50 0 ECAALP COc1cccc(C(=O)NC[C@@H]2C[N@H+](C)CCO2)c1OCCC[NH3+] ZINC000426386919 278007696 /nfs/dbraw/zinc/00/76/96/278007696.db2.gz PACWDEXUYSCYLP-CYBMUJFWSA-N 2 2 337.420 0.483 50 0 ECAALP COc1cccc(C(=O)NC[C@@H]2C[N@@H+](C)CCO2)c1OCCC[NH3+] ZINC000426386919 278007698 /nfs/dbraw/zinc/00/76/98/278007698.db2.gz PACWDEXUYSCYLP-CYBMUJFWSA-N 2 2 337.420 0.483 50 0 ECAALP Cn1cnnc1SCCNC(=O)C[N@H+](C)C1CC[NH+](C)CC1 ZINC000220631218 436699404 /nfs/dbraw/zinc/69/94/04/436699404.db2.gz IVLMPEUBDZNMRW-UHFFFAOYSA-N 2 2 326.470 0.049 50 0 ECAALP Cn1cnnc1SCCNC(=O)C[N@@H+](C)C1CC[NH+](C)CC1 ZINC000220631218 436699407 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ECAALP C[NH+]1CCC2(CC1)CN(C(=O)Cc1nnc(N)s1)CCC[N@@H+]2C ZINC000067908253 436729363 /nfs/dbraw/zinc/72/93/63/436729363.db2.gz BJGWUNHUPILBGV-UHFFFAOYSA-N 2 2 338.481 0.291 50 0 ECAALP C[NH+]1CCC2(CC1)CN(C(=O)Cc1nnc(N)s1)CCC[N@H+]2C ZINC000067908253 436729366 /nfs/dbraw/zinc/72/93/66/436729366.db2.gz BJGWUNHUPILBGV-UHFFFAOYSA-N 2 2 338.481 0.291 50 0 ECAALP CC[C@@H]1CN([C@H](C)C(=O)N2CC[NH+](CC)CC2)CC[N@@H+]1CCOC ZINC000241439852 436759333 /nfs/dbraw/zinc/75/93/33/436759333.db2.gz NMUBHQOIXXRIQQ-IAGOWNOFSA-N 2 2 340.512 0.582 50 0 ECAALP O=C(N[C@@H]1CCC[N@H+](Cc2c(F)cccc2F)C1)[C@@H]1C[C@H](O)C[NH2+]1 ZINC000299748303 437109288 /nfs/dbraw/zinc/10/92/88/437109288.db2.gz GUXQUPXYVULWHA-WQGACYEGSA-N 2 2 339.386 0.768 50 0 ECAALP O=C(N[C@@H]1CCC[N@@H+](Cc2c(F)cccc2F)C1)[C@@H]1C[C@H](O)C[NH2+]1 ZINC000299748303 437109293 /nfs/dbraw/zinc/10/92/93/437109293.db2.gz GUXQUPXYVULWHA-WQGACYEGSA-N 2 2 339.386 0.768 50 0 ECAALP Cc1ccc(NCCCNc2cc([C@@H]3CCOC3)[nH+]c(N)n2)[nH+]c1 ZINC000426386892 438056657 /nfs/dbraw/zinc/05/66/57/438056657.db2.gz LYOOMDISUJKZTK-CYBMUJFWSA-N 2 2 328.420 0.854 50 0 ECAALP Cc1ccc(NC[C@@H]2CC[N@@H+](Cc3cc(=O)n(C)c(=O)n3C)C2)[nH+]c1 ZINC000097200791 201383369 /nfs/dbraw/zinc/38/33/69/201383369.db2.gz VAVFDHIEQRGHKU-AWEZNQCLSA-N 2 2 343.431 0.721 50 0 ECAALP Cc1ccc(NC[C@@H]2CC[N@H+](Cc3cc(=O)n(C)c(=O)n3C)C2)[nH+]c1 ZINC000097200791 201383372 /nfs/dbraw/zinc/38/33/72/201383372.db2.gz VAVFDHIEQRGHKU-AWEZNQCLSA-N 2 2 343.431 0.721 50 0 ECAALP Nc1nc(N2CCC([NH+]3CCC(O)CC3)CC2)cc(C2CC([NH3+])C2)[nH+]1 ZINC000219268731 241372666 /nfs/dbraw/zinc/37/26/66/241372666.db2.gz QSLIMRJOSKHORW-UHFFFAOYSA-N 3 2 346.479 0.689 50 0 ECAALP Nc1nc(N2CCN(C(=O)c3ccc[nH]3)CC2)cc([C@H]2C[C@H]([NH3+])C2)[nH+]1 ZINC000244794835 243081612 /nfs/dbraw/zinc/08/16/12/243081612.db2.gz QUUQSECNCWVNJB-HAQNSBGRSA-N 2 2 341.419 0.554 50 0 ECAALP C[NH+](C)CCCNc1c(=O)c(=O)c1NC[C@@H](c1ccco1)[NH+](C)C ZINC000101684415 204018608 /nfs/dbraw/zinc/01/86/08/204018608.db2.gz DBWZSFNBDRQBRL-LBPRGKRZSA-N 2 2 334.420 0.954 50 0 ECAALP CCC[N@@H+]1CCCn2nc(CNC(=O)[C@@H]([NH3+])Cc3c[nH+]c[nH]3)cc2C1 ZINC000082098671 436361370 /nfs/dbraw/zinc/36/13/70/436361370.db2.gz NXGNWQAPRIRWFQ-INIZCTEOSA-N 3 2 345.451 0.408 50 0 ECAALP CCC[N@H+]1CCCn2nc(CNC(=O)[C@@H]([NH3+])Cc3c[nH+]c[nH]3)cc2C1 ZINC000082098671 436361374 /nfs/dbraw/zinc/36/13/74/436361374.db2.gz NXGNWQAPRIRWFQ-INIZCTEOSA-N 3 2 345.451 0.408 50 0 ECAALP O=C(NCc1cc2n(n1)CC[NH2+]C2)[C@H]1CCCN(c2cccc[nH+]2)C1 ZINC000082087103 436361448 /nfs/dbraw/zinc/36/14/48/436361448.db2.gz WGZNSAWTKRIHAT-AWEZNQCLSA-N 2 2 340.431 0.914 50 0 ECAALP [NH3+]CCO[C@H]1C[C@@H](O)C12CCN(C(=O)C1(Cn3cc[nH+]c3)CC1)CC2 ZINC000091503966 436452062 /nfs/dbraw/zinc/45/20/62/436452062.db2.gz OCCTYDBCAUJJKN-CABCVRRESA-N 2 2 348.447 0.381 50 0 ECAALP O[C@@H](COc1ccccc1C[NH+]1CC(O)C1)C[NH+]1CCSCC1 ZINC000095520450 436498267 /nfs/dbraw/zinc/49/82/67/436498267.db2.gz YJDCCDXNDJEPAF-MRXNPFEDSA-N 2 2 338.473 0.652 50 0 ECAALP CCNC(=O)[C@@H]1C[C@H]([NH3+])CN1C(=O)c1ccc(-n2cc[nH+]c2)cc1 ZINC000067895033 436728006 /nfs/dbraw/zinc/72/80/06/436728006.db2.gz AFPSRWRKXIWIJC-ZFWWWQNUSA-N 2 2 327.388 0.550 50 0 ECAALP O=C([C@@H]1Cc2ccccc2C[NH2+]1)N1CC[C@H](C[NH+]2CCOCC2)C1 ZINC000237985182 436751780 /nfs/dbraw/zinc/75/17/80/436751780.db2.gz SUDIVBXQMIAKKB-QAPCUYQASA-N 2 2 329.444 0.882 50 0 ECAALP CCn1cc[nH+]c1CN1CC[N@H+](C[C@H](O)Cn2cccn2)C[C@H]1C ZINC000252474597 436832489 /nfs/dbraw/zinc/83/24/89/436832489.db2.gz ICTYDDKPZFCCER-CVEARBPZSA-N 2 2 332.452 0.667 50 0 ECAALP CCn1cc[nH+]c1CN1CC[N@@H+](C[C@H](O)Cn2cccn2)C[C@H]1C ZINC000252474597 436832493 /nfs/dbraw/zinc/83/24/93/436832493.db2.gz ICTYDDKPZFCCER-CVEARBPZSA-N 2 2 332.452 0.667 50 0 ECAALP CCC[NH+]1CCN(c2cc([C@H]3CCOC3)[nH+]c(NCCO)n2)CC1 ZINC000426373644 438053344 /nfs/dbraw/zinc/05/33/44/438053344.db2.gz PYHKNPLYTLXXRL-AWEZNQCLSA-N 2 2 335.452 0.917 50 0 ECAALP CCN(CC[NH+](C)C)c1cc([C@@H]2CCOC2)[nH+]c(N2CC(O)C2)n1 ZINC000426504123 438063189 /nfs/dbraw/zinc/06/31/89/438063189.db2.gz WMIROZOSFNMFCI-CYBMUJFWSA-N 2 2 335.452 0.549 50 0 ECAALP C[C@@H](C(=O)N1CCC(C(N)=O)([NH+]2CCCCC2)CC1)n1cc[nH+]c1 ZINC000426555914 438065507 /nfs/dbraw/zinc/06/55/07/438065507.db2.gz PDFIKHXJUVLWQK-AWEZNQCLSA-N 2 2 333.436 0.777 50 0 ECAALP OCCNc1nc(NCC[NH+]2CCCCCC2)cc([C@@H]2CCOC2)[nH+]1 ZINC000426544266 438066581 /nfs/dbraw/zinc/06/65/81/438066581.db2.gz CJYOSAZAIRDWIF-OAHLLOKOSA-N 2 2 349.479 0.516 50 0 ECAALP Nc1nc(N2CCN(c3cc[nH+]cc3)CC2)cc([C@H]2C[C@@H]([NH3+])C2)[nH+]1 ZINC000244858399 545935599 /nfs/dbraw/zinc/93/55/99/545935599.db2.gz VKLDBEVMFZXSMQ-BETUJISGSA-N 3 2 325.420 0.985 50 0 ECAALP CCOC(=O)N1CC[NH+]([C@@H]2CCCN(C(=O)Cn3cc[nH+]c3)C2)CC1 ZINC000020203654 202035891 /nfs/dbraw/zinc/03/58/91/202035891.db2.gz WCZWNGSIDWTIOD-OAHLLOKOSA-N 2 2 349.435 0.648 50 0 ECAALP OCC[N@@H+]1CCC[C@H](N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)C1 ZINC000020453010 202043143 /nfs/dbraw/zinc/04/31/43/202043143.db2.gz MJPFXZFGIJHDSQ-KRWDZBQOSA-N 2 2 347.459 0.990 50 0 ECAALP OCC[N@H+]1CCC[C@H](N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)C1 ZINC000020453010 202043147 /nfs/dbraw/zinc/04/31/47/202043147.db2.gz MJPFXZFGIJHDSQ-KRWDZBQOSA-N 2 2 347.459 0.990 50 0 ECAALP CC(C)(CNC(=O)C[N@@H+]1CCC[C@H]1Cn1cccn1)[NH+]1CCOCC1 ZINC000069813459 202294117 /nfs/dbraw/zinc/29/41/17/202294117.db2.gz UHRPIQVMDBSNID-INIZCTEOSA-N 2 2 349.479 0.575 50 0 ECAALP CC(C)(CNC(=O)C[N@H+]1CCC[C@H]1Cn1cccn1)[NH+]1CCOCC1 ZINC000069813459 202294120 /nfs/dbraw/zinc/29/41/20/202294120.db2.gz UHRPIQVMDBSNID-INIZCTEOSA-N 2 2 349.479 0.575 50 0 ECAALP Cc1nonc1CN1CCN(c2cc([C@H]3C[C@@H]([NH3+])C3)[nH+]c(N)n2)CC1 ZINC000244882555 243094515 /nfs/dbraw/zinc/09/45/15/243094515.db2.gz XTZBAORQHBVTFY-TXEJJXNPSA-N 2 2 344.423 0.277 50 0 ECAALP CC[NH+]1CCC(NC(=O)CN2CCN(Cc3[nH+]ccn3C)CC2)CC1 ZINC000069455610 203002743 /nfs/dbraw/zinc/00/27/43/203002743.db2.gz SWSLZVDDUNSBDV-UHFFFAOYSA-N 2 2 348.495 0.138 50 0 ECAALP O[C@H](CN1CC[NH+](C[C@H](O)c2ccccc2)CC1)C[NH+]1CCOCC1 ZINC000069739560 203042792 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339.461 0.739 50 0 ECAALP C[N@H+]1CC[C@H]2CC[NH+](CCOc3ccc(S(N)(=O)=O)cc3)[C@H]2C1 ZINC000253417131 436844048 /nfs/dbraw/zinc/84/40/48/436844048.db2.gz UYVQUWXHIAJUBN-BBRMVZONSA-N 2 2 339.461 0.739 50 0 ECAALP C[NH+]1CC[C@H]2CC[N@H+](CCOc3ccc(S(N)(=O)=O)cc3)[C@H]2C1 ZINC000253417131 436844050 /nfs/dbraw/zinc/84/40/50/436844050.db2.gz UYVQUWXHIAJUBN-BBRMVZONSA-N 2 2 339.461 0.739 50 0 ECAALP C[NH+]1CC[C@H]2CC[N@@H+](CCOc3ccc(S(N)(=O)=O)cc3)[C@H]2C1 ZINC000253417131 436844052 /nfs/dbraw/zinc/84/40/52/436844052.db2.gz UYVQUWXHIAJUBN-BBRMVZONSA-N 2 2 339.461 0.739 50 0 ECAALP C[C@@H](c1ccccc1)[C@@H](CNC(=O)C[NH+](C)C)NC(=O)C[NH+](C)C ZINC000577102283 438813640 /nfs/dbraw/zinc/81/36/40/438813640.db2.gz XPGLFSCGXBDXBC-GOEBONIOSA-N 2 2 334.464 0.514 50 0 ECAALP O=C(N1CC[NH+](CCCO)CC1)N1CC[NH+](Cc2ccccc2)CC1 ZINC000585116190 439632822 /nfs/dbraw/zinc/63/28/22/439632822.db2.gz KHZOKGFYPQKVTG-UHFFFAOYSA-N 2 2 346.475 0.924 50 0 ECAALP CC(C)[NH+]1CCC([N@@H+]2CCN(c3cc[nH+]c(N)n3)C[C@@H]2CCO)CC1 ZINC000072431718 216224663 /nfs/dbraw/zinc/22/46/63/216224663.db2.gz HNZYHFTZEVACDR-INIZCTEOSA-N 3 2 348.495 0.805 50 0 ECAALP CC(C)[NH+]1CCC([N@H+]2CCN(c3cc[nH+]c(N)n3)C[C@@H]2CCO)CC1 ZINC000072431718 216224667 /nfs/dbraw/zinc/22/46/67/216224667.db2.gz HNZYHFTZEVACDR-INIZCTEOSA-N 3 2 348.495 0.805 50 0 ECAALP Cc1nn(C)c(N2CCOCC2)c1C[NH2+]C[C@@H](O)C[NH+]1CCCC1 ZINC000058405353 201141880 /nfs/dbraw/zinc/14/18/80/201141880.db2.gz IOQUYDRXJUEMOK-OAHLLOKOSA-N 2 2 337.468 0.111 50 0 ECAALP O=C(N[C@@H]1CCC[N@H+](Cc2c(F)cccc2F)C1)[C@H]1C[C@@H](O)C[NH2+]1 ZINC000299748304 201354607 /nfs/dbraw/zinc/35/46/07/201354607.db2.gz GUXQUPXYVULWHA-XHBSWPGZSA-N 2 2 339.386 0.768 50 0 ECAALP O=C(N[C@@H]1CCC[N@@H+](Cc2c(F)cccc2F)C1)[C@H]1C[C@@H](O)C[NH2+]1 ZINC000299748304 201354609 /nfs/dbraw/zinc/35/46/09/201354609.db2.gz GUXQUPXYVULWHA-XHBSWPGZSA-N 2 2 339.386 0.768 50 0 ECAALP C[NH2+]CCN1C(=O)CC[C@H]2CN(C(=O)CCCn3cc[nH+]c3)CC[C@H]21 ZINC000072474691 203231048 /nfs/dbraw/zinc/23/10/48/203231048.db2.gz 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CC(C)c1ncc(C(=O)N2CC[N@@H+](C)C3(CC[NH+](C)CC3)C2)c(=O)[nH]1 ZINC000067672950 278079005 /nfs/dbraw/zinc/07/90/05/278079005.db2.gz UYTAZCVEGAKIEC-UHFFFAOYSA-N 2 2 347.463 0.745 50 0 ECAALP O=C(CC[NH2+]CCn1cccn1)N1CCN(c2cccc[nH+]2)CC1 ZINC000072267758 436036942 /nfs/dbraw/zinc/03/69/42/436036942.db2.gz NNANZLAZUUGCMS-UHFFFAOYSA-N 2 2 328.420 0.607 50 0 ECAALP CC[NH+]1CCN(C(=O)[C@@H](C)[NH2+]C[C@@H]2CCCN2c2cccnn2)CC1 ZINC000072276701 436039152 /nfs/dbraw/zinc/03/91/52/436039152.db2.gz OAZPWNYNSTYAKG-CVEARBPZSA-N 2 2 346.479 0.588 50 0 ECAALP C[NH+](C)[C@H](CNC(=O)NCC[NH+]1CCOCC1)c1ccsc1 ZINC000040500988 436263920 /nfs/dbraw/zinc/26/39/20/436263920.db2.gz OGGBZXUTYOGOIQ-CQSZACIVSA-N 2 2 326.466 0.982 50 0 ECAALP Cc1ccccc1C[NH+]1CCN(C(=O)C[N@@H+]2CC[C@H](C(N)=O)C2)CC1 ZINC000048041503 436438760 /nfs/dbraw/zinc/43/87/60/436438760.db2.gz WMDGTGIEHMPBMX-KRWDZBQOSA-N 2 2 344.459 0.446 50 0 ECAALP Cc1ccccc1C[NH+]1CCN(C(=O)C[N@H+]2CC[C@H](C(N)=O)C2)CC1 ZINC000048041503 436438764 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CCOc1ccc(C[NH+]2CCN(C(=O)[C@@H]3C[C@@H](O)C[NH2+]3)CC2)cc1 ZINC000236979680 436720938 /nfs/dbraw/zinc/72/09/38/436720938.db2.gz SWUXKWUXXICOSC-WBVHZDCISA-N 2 2 333.432 0.452 50 0 ECAALP CCNC(=O)[C@@H]1C[C@@H]([NH3+])CN1C(=O)CCc1cn2ccccc2[nH+]1 ZINC000067675056 436720956 /nfs/dbraw/zinc/72/09/56/436720956.db2.gz QOSDPKHCWFAQQR-OCCSQVGLSA-N 2 2 329.404 0.331 50 0 ECAALP O=C1O[C@@H]2C[N@H+](Cc3cccnc3)C[C@@H]2N1CCC[NH+]1CCOCC1 ZINC000067726298 436722284 /nfs/dbraw/zinc/72/22/84/436722284.db2.gz DTGPVHLJJFTSQE-DLBZAZTESA-N 2 2 346.431 0.809 50 0 ECAALP O=C1O[C@@H]2C[N@@H+](Cc3cccnc3)C[C@@H]2N1CCC[NH+]1CCOCC1 ZINC000067726298 436722288 /nfs/dbraw/zinc/72/22/88/436722288.db2.gz DTGPVHLJJFTSQE-DLBZAZTESA-N 2 2 346.431 0.809 50 0 ECAALP O=C(NCCn1cc[nH+]c1)NC[C@H](O)C[N@@H+]1CCc2ccccc2C1 ZINC000069326408 436768658 /nfs/dbraw/zinc/76/86/58/436768658.db2.gz QBJTTWZXJHNTBU-KRWDZBQOSA-N 2 2 343.431 0.602 50 0 ECAALP O=C(NCCn1cc[nH+]c1)NC[C@H](O)C[N@H+]1CCc2ccccc2C1 ZINC000069326408 436768660 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0 ECAALP C[N@H+]1CCC[C@@H](C[NH+]2CCN(Cc3cc4n(n3)CC[NH2+]C4)CC2)C1 ZINC000072167379 203180148 /nfs/dbraw/zinc/18/01/48/203180148.db2.gz ARHRKWBZRFTZNZ-MRXNPFEDSA-N 3 2 332.496 0.446 50 0 ECAALP CCCC(=O)N1CCC([N@@H+]2CCO[C@@]3(C2)C[NH2+]CCOC3)CC1 ZINC000072172829 203182301 /nfs/dbraw/zinc/18/23/01/203182301.db2.gz NPTBXDUAUAZCKR-QGZVFWFLSA-N 2 2 325.453 0.468 50 0 ECAALP CCCC(=O)N1CCC([N@H+]2CCO[C@@]3(C2)C[NH2+]CCOC3)CC1 ZINC000072172829 203182303 /nfs/dbraw/zinc/18/23/03/203182303.db2.gz NPTBXDUAUAZCKR-QGZVFWFLSA-N 2 2 325.453 0.468 50 0 ECAALP COCCNc1nc2c(c(N(C)Cc3[nH+]ccn3C)n1)CC[NH2+]CC2 ZINC000072435793 203223874 /nfs/dbraw/zinc/22/38/74/203223874.db2.gz KIVUORVYGIVESY-UHFFFAOYSA-N 2 2 345.451 0.593 50 0 ECAALP C[N@H+](CC(=O)N1CCC[C@](O)(C[NH+]2CCCC2)C1)Cc1cccnc1 ZINC000077472486 203390538 /nfs/dbraw/zinc/39/05/38/203390538.db2.gz CTLAVMGGMWTUMQ-IBGZPJMESA-N 2 2 346.475 0.963 50 0 ECAALP C[N@@H+](CC(=O)N1CCC[C@](O)(C[NH+]2CCCC2)C1)Cc1cccnc1 ZINC000077472486 203390541 /nfs/dbraw/zinc/39/05/41/203390541.db2.gz CTLAVMGGMWTUMQ-IBGZPJMESA-N 2 2 346.475 0.963 50 0 ECAALP Cc1ncc2c(c1CNC(=O)c1cn3c(n1)C[NH2+]CC3)CC[NH2+]C2 ZINC000072159239 293609415 /nfs/dbraw/zinc/60/94/15/293609415.db2.gz PBVXGQLYGZQFAU-UHFFFAOYSA-N 2 2 326.404 0.265 50 0 ECAALP COc1ccccc1COC[C@@H](O)C[NH2+]CCC[NH+]1CCOCC1 ZINC000083980382 436377739 /nfs/dbraw/zinc/37/77/39/436377739.db2.gz IUKXRMAYHMSEAS-KRWDZBQOSA-N 2 2 338.448 0.885 50 0 ECAALP C/C=C(\C)C[N@H+]1C[C@@H](NC(=O)Cn2cc[nH+]c2C)C[C@H]1C(=O)NCC ZINC000096138195 436515176 /nfs/dbraw/zinc/51/51/76/436515176.db2.gz JJCXVDZACULOPH-RIKNHUIHSA-N 2 2 347.463 0.853 50 0 ECAALP C/C=C(\C)C[N@@H+]1C[C@@H](NC(=O)Cn2cc[nH+]c2C)C[C@H]1C(=O)NCC ZINC000096138195 436515177 /nfs/dbraw/zinc/51/51/77/436515177.db2.gz JJCXVDZACULOPH-RIKNHUIHSA-N 2 2 347.463 0.853 50 0 ECAALP CC(C)[N@@H+]1CCNC(=O)[C@H]1CC(=O)N(Cc1[nH+]ccn1C)C1CC1 ZINC000055153784 436566551 /nfs/dbraw/zinc/56/65/51/436566551.db2.gz QDXRRICWRRBSRO-CQSZACIVSA-N 2 2 333.436 0.510 50 0 ECAALP CC(C)[N@H+]1CCNC(=O)[C@H]1CC(=O)N(Cc1[nH+]ccn1C)C1CC1 ZINC000055153784 436566554 /nfs/dbraw/zinc/56/65/54/436566554.db2.gz QDXRRICWRRBSRO-CQSZACIVSA-N 2 2 333.436 0.510 50 0 ECAALP C[NH+]1CCN(C(=O)[C@@H]2CCCN(C(=O)[C@H]([NH3+])c3ccccc3)C2)CC1 ZINC000253426072 436845659 /nfs/dbraw/zinc/84/56/59/436845659.db2.gz HBRYAKJHXGIQMP-IAGOWNOFSA-N 2 2 344.459 0.699 50 0 ECAALP O=S(=O)(CC[NH+]1CCCC1)N1CCC[C@@H](C[NH+]2CCOCC2)C1 ZINC000192638244 437686507 /nfs/dbraw/zinc/68/65/07/437686507.db2.gz GZGKQVINTWZDMX-INIZCTEOSA-N 2 2 345.509 0.456 50 0 ECAALP [NH3+][C@@H](Cc1c[nH+]c[nH]1)C(=O)N1CCN(c2ncccc2Cl)CC1 ZINC000952988095 612140266 /nfs/dbraw/zinc/14/02/66/612140266.db2.gz AZCIFOHKZAHELL-ZDUSSCGKSA-N 2 2 334.811 0.677 50 0 ECAALP C[NH+](C)[C@H](CNc1c(=O)c(=O)c1N1CC[NH+](C)CC1)c1ccccc1 ZINC000101686935 219156449 /nfs/dbraw/zinc/15/64/49/219156449.db2.gz HGDDUKDHYCPWJR-OAHLLOKOSA-N 2 2 342.443 0.749 50 0 ECAALP CCNC(=O)[C@@H]1C[C@@H]([NH3+])CN1C(=O)c1ccc(-n2cc[nH+]c2)cc1 ZINC000067867488 215234643 /nfs/dbraw/zinc/23/46/43/215234643.db2.gz AFPSRWRKXIWIJC-HIFRSBDPSA-N 2 2 327.388 0.550 50 0 ECAALP O=C(CCc1cc2n(n1)CC[NH2+]C2)NCCc1c[nH+]c2ccccn12 ZINC000072412415 216205064 /nfs/dbraw/zinc/20/50/64/216205064.db2.gz MMEMCSXKNHQBKT-UHFFFAOYSA-N 2 2 338.415 0.926 50 0 ECAALP CC[NH+]1CCN(C2=[NH+][C@H](C(=O)Nc3ccc(C)cc3)CC(=O)N2)CC1 ZINC000020059520 212098978 /nfs/dbraw/zinc/09/89/78/212098978.db2.gz XTZYMEUPWAQBFM-HNNXBMFYSA-N 2 2 343.431 0.816 50 0 ECAALP C[C@@H](C[NH+]1CCOCC1)N1CCN(c2cc[nH+]c(N(C)C)n2)CC1 ZINC000091580778 274220003 /nfs/dbraw/zinc/22/00/03/274220003.db2.gz LMXVKWWPPCFASP-HNNXBMFYSA-N 2 2 334.468 0.385 50 0 ECAALP C[C@@H](CN1CCOCC1)[NH+]1CCN(c2cc[nH+]c(N(C)C)n2)CC1 ZINC000091580778 274220006 /nfs/dbraw/zinc/22/00/06/274220006.db2.gz LMXVKWWPPCFASP-HNNXBMFYSA-N 2 2 334.468 0.385 50 0 ECAALP Cc1nc(CN2CC[NH+](C[C@]3(O)CCC[N@@H+]4CCCC[C@@H]43)CC2)no1 ZINC000063857209 279083388 /nfs/dbraw/zinc/08/33/88/279083388.db2.gz UZXOIVFXDLJWBP-SJLPKXTDSA-N 2 2 349.479 0.875 50 0 ECAALP Cc1nc(CN2CC[NH+](C[C@]3(O)CCC[N@H+]4CCCC[C@@H]43)CC2)no1 ZINC000063857209 279083390 /nfs/dbraw/zinc/08/33/90/279083390.db2.gz UZXOIVFXDLJWBP-SJLPKXTDSA-N 2 2 349.479 0.875 50 0 ECAALP CC(C)(O)C[NH+]1CCN(C(=O)c2ccc(-n3cc[nH+]c3)nc2)CC1 ZINC000070020590 435983901 /nfs/dbraw/zinc/98/39/01/435983901.db2.gz QENHSFBFOKDVRJ-UHFFFAOYSA-N 2 2 329.404 0.796 50 0 ECAALP C[NH+](C)[C@@H](CNC(=O)NCC[NH+]1CCOCC1)c1cccs1 ZINC000044909796 436351830 /nfs/dbraw/zinc/35/18/30/436351830.db2.gz KVKADGQUZAFDNZ-ZDUSSCGKSA-N 2 2 326.466 0.982 50 0 ECAALP C[N@@H+]1CCO[C@H](CNC(=O)N2CC[NH+](Cc3cccnc3)CC2)C1 ZINC000104797507 436563406 /nfs/dbraw/zinc/56/34/06/436563406.db2.gz FBXQHWPANWVNGY-MRXNPFEDSA-N 2 2 333.436 0.239 50 0 ECAALP C[N@H+]1CCO[C@H](CNC(=O)N2CC[NH+](Cc3cccnc3)CC2)C1 ZINC000104797507 436563410 /nfs/dbraw/zinc/56/34/10/436563410.db2.gz FBXQHWPANWVNGY-MRXNPFEDSA-N 2 2 333.436 0.239 50 0 ECAALP Nc1cc(N2CC[N@H+](Cc3ccc(F)cc3)[C@H](CCO)C2)nc(N)[nH+]1 ZINC000106948278 436607301 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CC[N@@H+](C)C[C@H]1CCN(c2nc(NC(C)C)nc(NCCO)[nH+]2)C1 ZINC000252489383 436834803 /nfs/dbraw/zinc/83/48/03/436834803.db2.gz JPUJZJXTOJZIAU-CYBMUJFWSA-N 2 2 337.472 0.874 50 0 ECAALP O=C1C[C@H]([NH2+]Cc2ccc3c[nH]nc3c2)CN1CC[NH+]1CCOCC1 ZINC000178903898 437238605 /nfs/dbraw/zinc/23/86/05/437238605.db2.gz WEBZHCRXSHYNCL-INIZCTEOSA-N 2 2 343.431 0.586 50 0 ECAALP Cc1ccc(C[NH2+]Cc2cnc(N3CC[NH+](C)CC3)nc2)c(=O)n1C ZINC000330184595 437465944 /nfs/dbraw/zinc/46/59/44/437465944.db2.gz QUCKHTVXTVLUBW-UHFFFAOYSA-N 2 2 342.447 0.525 50 0 ECAALP CCC[NH+]1CCN(c2cc([C@@H]3CCOC3)[nH+]c(NCCO)n2)CC1 ZINC000426373645 438053449 /nfs/dbraw/zinc/05/34/49/438053449.db2.gz PYHKNPLYTLXXRL-CQSZACIVSA-N 2 2 335.452 0.917 50 0 ECAALP C[NH+]1CCC([N@@H+]2CCC[C@H]2C(=O)NCc2cn3cccnc3n2)CC1 ZINC000426690724 438071134 /nfs/dbraw/zinc/07/11/34/438071134.db2.gz RPJAZJXWEBVJLA-INIZCTEOSA-N 2 2 342.447 0.904 50 0 ECAALP C[NH+]1CCC([N@H+]2CCC[C@H]2C(=O)NCc2cn3cccnc3n2)CC1 ZINC000426690724 438071139 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C[NH+]1CCN(C(=O)[C@H]2CN(Cc3cc4ccccc4o3)CC[NH2+]2)CC1 ZINC000072169674 216060282 /nfs/dbraw/zinc/06/02/82/216060282.db2.gz RAOKXOJPQGGIRU-QGZVFWFLSA-N 2 2 342.443 0.981 50 0 ECAALP CCc1[nH+]c(C)ccc1OCC(=O)N1C[C@H](CO)[C@H](C[NH+](C)C)C1 ZINC000091519354 218016949 /nfs/dbraw/zinc/01/69/49/218016949.db2.gz JDOBXJBNWUGOID-HUUCEWRRSA-N 2 2 335.448 0.960 50 0 ECAALP COc1c(C)c[nH+]c(CN(C)C(=O)[C@H]2CCC[N@H+](CC(N)=O)C2)c1C ZINC000092003123 218101880 /nfs/dbraw/zinc/10/18/80/218101880.db2.gz DQBVSYLPGAMPBU-AWEZNQCLSA-N 2 2 348.447 0.863 50 0 ECAALP COc1c(C)c[nH+]c(CN(C)C(=O)[C@H]2CCC[N@@H+](CC(N)=O)C2)c1C ZINC000092003123 218101881 /nfs/dbraw/zinc/10/18/81/218101881.db2.gz DQBVSYLPGAMPBU-AWEZNQCLSA-N 2 2 348.447 0.863 50 0 ECAALP CC(=O)NCC(=O)N(C)[C@H]1CCCC[C@H]1[N@H+](C)C1CC[NH+](C)CC1 ZINC000095438371 218382227 /nfs/dbraw/zinc/38/22/27/218382227.db2.gz CSEQONISGUVYND-SJORKVTESA-N 2 2 338.496 0.918 50 0 ECAALP CC(=O)NCC(=O)N(C)[C@H]1CCCC[C@H]1[N@@H+](C)C1CC[NH+](C)CC1 ZINC000095438371 218382228 /nfs/dbraw/zinc/38/22/28/218382228.db2.gz CSEQONISGUVYND-SJORKVTESA-N 2 2 338.496 0.918 50 0 ECAALP C[N@H+](CC(=O)N1CCC2(CC[NH2+]C[C@H]2CO)CC1)Cc1ccncc1 ZINC000097446971 219025830 /nfs/dbraw/zinc/02/58/30/219025830.db2.gz XEYGJZVZVIVTEO-KRWDZBQOSA-N 2 2 346.475 0.724 50 0 ECAALP C[N@@H+](CC(=O)N1CCC2(CC[NH2+]C[C@H]2CO)CC1)Cc1ccncc1 ZINC000097446971 219025832 /nfs/dbraw/zinc/02/58/32/219025832.db2.gz XEYGJZVZVIVTEO-KRWDZBQOSA-N 2 2 346.475 0.724 50 0 ECAALP C[C@@H](NC(=O)C[N@H+](C)C1CC[NH2+]CC1)c1nc(-c2ccncc2)no1 ZINC000299785613 258092818 /nfs/dbraw/zinc/09/28/18/258092818.db2.gz KWZNUXDJSXEERV-GFCCVEGCSA-N 2 2 344.419 0.993 50 0 ECAALP C[C@@H](NC(=O)C[N@@H+](C)C1CC[NH2+]CC1)c1nc(-c2ccncc2)no1 ZINC000299785613 258092820 /nfs/dbraw/zinc/09/28/20/258092820.db2.gz KWZNUXDJSXEERV-GFCCVEGCSA-N 2 2 344.419 0.993 50 0 ECAALP Cc1nc2n(n1)C[C@H]([NH2+]C[C@@H](O)C[N@@H+]1CCc3ccccc3C1)CC2 ZINC000075132681 436153908 /nfs/dbraw/zinc/15/39/08/436153908.db2.gz GFSYXIAFRCCYSU-QZTJIDSGSA-N 2 2 341.459 0.910 50 0 ECAALP Cc1nc2n(n1)C[C@H]([NH2+]C[C@@H](O)C[N@H+]1CCc3ccccc3C1)CC2 ZINC000075132681 436153913 /nfs/dbraw/zinc/15/39/13/436153913.db2.gz GFSYXIAFRCCYSU-QZTJIDSGSA-N 2 2 341.459 0.910 50 0 ECAALP O[C@]1(C[NH+]2CCN(c3nsc4ccccc43)CC2)C[NH2+]CCOC1 ZINC000077423227 436235319 /nfs/dbraw/zinc/23/53/19/436235319.db2.gz CTTPIANYCLOWSL-KRWDZBQOSA-N 2 2 348.472 0.769 50 0 ECAALP CN(C)C(=O)NCc1cc2n(n1)CCC[N@H+](C[C@H]1CCC[NH2+]C1)C2 ZINC000082108522 436362501 /nfs/dbraw/zinc/36/25/01/436362501.db2.gz JXRSAMPTCPKXIJ-AWEZNQCLSA-N 2 2 334.468 0.860 50 0 ECAALP CN(C)C(=O)NCc1cc2n(n1)CCC[N@@H+](C[C@H]1CCC[NH2+]C1)C2 ZINC000082108522 436362502 /nfs/dbraw/zinc/36/25/02/436362502.db2.gz JXRSAMPTCPKXIJ-AWEZNQCLSA-N 2 2 334.468 0.860 50 0 ECAALP Cc1cccc([C@@H](C(=O)NCCC[N@@H+]2CCNC(=O)C2)[NH+](C)C)c1 ZINC000091830581 436460238 /nfs/dbraw/zinc/46/02/38/436460238.db2.gz XODDYDOEEQNWMX-KRWDZBQOSA-N 2 2 332.448 0.536 50 0 ECAALP Cc1cccc([C@@H](C(=O)NCCC[N@H+]2CCNC(=O)C2)[NH+](C)C)c1 ZINC000091830581 436460240 /nfs/dbraw/zinc/46/02/40/436460240.db2.gz XODDYDOEEQNWMX-KRWDZBQOSA-N 2 2 332.448 0.536 50 0 ECAALP C[N@@H+]1C[C@H]2C[NH2+]C[C@@]2(C(=O)N2CCC[NH+](Cc3ccccn3)CC2)C1 ZINC000096140601 436515041 /nfs/dbraw/zinc/51/50/41/436515041.db2.gz KHEMKAWGHRBMLW-VQIMIIECSA-N 3 2 343.475 0.267 50 0 ECAALP C[N@H+]1C[C@H]2C[NH2+]C[C@@]2(C(=O)N2CCC[NH+](Cc3ccccn3)CC2)C1 ZINC000096140601 436515046 /nfs/dbraw/zinc/51/50/46/436515046.db2.gz KHEMKAWGHRBMLW-VQIMIIECSA-N 3 2 343.475 0.267 50 0 ECAALP C[NH+]1C[C@H]2C[NH2+]C[C@@]2(C(=O)N2CCC[N@H+](Cc3ccccn3)CC2)C1 ZINC000096140601 436515048 /nfs/dbraw/zinc/51/50/48/436515048.db2.gz KHEMKAWGHRBMLW-VQIMIIECSA-N 3 2 343.475 0.267 50 0 ECAALP C[NH+]1C[C@H]2C[NH2+]C[C@@]2(C(=O)N2CCC[N@@H+](Cc3ccccn3)CC2)C1 ZINC000096140601 436515052 /nfs/dbraw/zinc/51/50/52/436515052.db2.gz KHEMKAWGHRBMLW-VQIMIIECSA-N 3 2 343.475 0.267 50 0 ECAALP NC(=O)CC[N@@H+]1CCC[C@@H](C[NH+]2CCN(c3ccccn3)CC2)C1 ZINC000058217934 436621905 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338.496 0.905 50 0 ECAALP O=C1C[C@H]([NH2+]Cc2cc(F)ccc2F)CN1CC[NH+]1CCOCC1 ZINC000177358034 437181518 /nfs/dbraw/zinc/18/15/18/437181518.db2.gz PCUXRJAJDLRVSN-HNNXBMFYSA-N 2 2 339.386 0.988 50 0 ECAALP Cc1ccc(NCCCNc2cc([C@H]3CCOC3)[nH+]c(N)n2)[nH+]c1 ZINC000426386893 438055832 /nfs/dbraw/zinc/05/58/32/438055832.db2.gz LYOOMDISUJKZTK-ZDUSSCGKSA-N 2 2 328.420 0.854 50 0 ECAALP CN(C)c1cc(N2CCC(C(N)=O)([NH+]3CCCCC3)CC2)nc[nH+]1 ZINC000032578140 609921002 /nfs/dbraw/zinc/92/10/02/609921002.db2.gz XAXSCQYMWVRICV-UHFFFAOYSA-N 2 2 332.452 0.853 50 0 ECAALP O=C(NCC[NH+]1CCOCC1)c1ccccc1NC(=O)[C@@H]1CC[NH2+]C1 ZINC000055041904 214267189 /nfs/dbraw/zinc/26/71/89/214267189.db2.gz NLQXDQJOPACNLK-CQSZACIVSA-N 2 2 346.431 0.297 50 0 ECAALP Cn1ccnc1[C@@H](O)C1CC[NH+](Cc2cc3n(n2)CC[NH2+]C3)CC1 ZINC000072135598 216025005 /nfs/dbraw/zinc/02/50/05/216025005.db2.gz RQNYNLJSVLSLSA-INIZCTEOSA-N 2 2 330.436 0.665 50 0 ECAALP CCc1[nH+]ccn1CCC(=O)N1CC[NH2+]C[C@@H]1C(=O)N1CCCC1 ZINC000072149086 216036676 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C[C@H](C(=O)NCCC[NH+]1CCN(c2ncccn2)CC1)n1cc[nH+]c1 ZINC000051084222 132179836 /nfs/dbraw/zinc/17/98/36/132179836.db2.gz YXPRRCVSMXOTMP-OAHLLOKOSA-N 2 2 343.435 0.563 50 0 ECAALP CNc1cc(N2CCC[C@H]2C[NH2+][C@@H](C)C(=O)N2CCOCC2)nc[nH+]1 ZINC000072276603 436040261 /nfs/dbraw/zinc/04/02/61/436040261.db2.gz FLUNGSSYPLGSHN-KBPBESRZSA-N 2 2 348.451 0.324 50 0 ECAALP Cn1c(C[N@H+](C)CCO)nnc1C1CC[NH+](C2CCOCC2)CC1 ZINC000077357921 436233613 /nfs/dbraw/zinc/23/36/13/436233613.db2.gz HLJAVGYKAQYLBM-UHFFFAOYSA-N 2 2 337.468 0.598 50 0 ECAALP Cn1c(C[N@@H+](C)CCO)nnc1C1CC[NH+](C2CCOCC2)CC1 ZINC000077357921 436233620 /nfs/dbraw/zinc/23/36/20/436233620.db2.gz HLJAVGYKAQYLBM-UHFFFAOYSA-N 2 2 337.468 0.598 50 0 ECAALP Cc1cc[nH+]c(NC[C@@H]2CC[N@H+](CC(=O)N3CCNC(=O)C3)C2)c1 ZINC000097200723 436541168 /nfs/dbraw/zinc/54/11/68/436541168.db2.gz XHQWTOBDDHBQNR-AWEZNQCLSA-N 2 2 331.420 0.082 50 0 ECAALP Cc1cc[nH+]c(NC[C@@H]2CC[N@@H+](CC(=O)N3CCNC(=O)C3)C2)c1 ZINC000097200723 436541173 /nfs/dbraw/zinc/54/11/73/436541173.db2.gz XHQWTOBDDHBQNR-AWEZNQCLSA-N 2 2 331.420 0.082 50 0 ECAALP C[NH+](C)CCN1C[C@@H](C(=O)N2CCC(Cn3cc[nH+]c3)CC2)CC1=O ZINC000065509224 436665585 /nfs/dbraw/zinc/66/55/85/436665585.db2.gz CANVQINGGLGRFL-INIZCTEOSA-N 2 2 347.463 0.532 50 0 ECAALP Cn1cc[nH+]c1CN1CC[NH+](C[C@@H](O)COC[C@H]2CCCO2)CC1 ZINC000069452809 436774947 /nfs/dbraw/zinc/77/49/47/436774947.db2.gz CVYLUYYQJDCXAG-HZPDHXFCSA-N 2 2 338.452 0.094 50 0 ECAALP CNC(=O)[C@@H]1C[C@@H](O)C[N@@H+]1C1CC[NH+](Cc2ccccc2OC)CC1 ZINC000257187826 436857736 /nfs/dbraw/zinc/85/77/36/436857736.db2.gz CHXSAUJNQLCEDD-SJORKVTESA-N 2 2 347.459 0.841 50 0 ECAALP CNC(=O)[C@@H]1C[C@@H](O)C[N@H+]1C1CC[NH+](Cc2ccccc2OC)CC1 ZINC000257187826 436857740 /nfs/dbraw/zinc/85/77/40/436857740.db2.gz CHXSAUJNQLCEDD-SJORKVTESA-N 2 2 347.459 0.841 50 0 ECAALP O=C1C[C@@H]([NH2+]Cc2cc(F)ccc2F)CN1CC[NH+]1CCOCC1 ZINC000177358019 320520941 /nfs/dbraw/zinc/52/09/41/320520941.db2.gz PCUXRJAJDLRVSN-OAHLLOKOSA-N 2 2 339.386 0.988 50 0 ECAALP CC(=O)N1CC[N@@H+](Cc2cnc(N3CC[NH+](C)CC3)nc2)C(C)(C)C1 ZINC000097376935 545731370 /nfs/dbraw/zinc/73/13/70/545731370.db2.gz ONNSMDBIBBGQPC-UHFFFAOYSA-N 2 2 346.479 0.671 50 0 ECAALP CC(=O)N1CC[N@H+](Cc2cnc(N3CC[NH+](C)CC3)nc2)C(C)(C)C1 ZINC000097376935 545731377 /nfs/dbraw/zinc/73/13/77/545731377.db2.gz ONNSMDBIBBGQPC-UHFFFAOYSA-N 2 2 346.479 0.671 50 0 ECAALP C[NH+](C)CCNc1c(=O)c(=O)c1N1CC[NH+](Cc2ccccc2)CC1 ZINC000101704356 219158498 /nfs/dbraw/zinc/15/84/98/219158498.db2.gz JIDHLXJWWSSKKQ-UHFFFAOYSA-N 2 2 342.443 0.578 50 0 ECAALP CCC[NH+]1CCN(C(=O)c2cc(CN3CC[NH+](CC)CC3)on2)CC1 ZINC000067433414 215145926 /nfs/dbraw/zinc/14/59/26/215145926.db2.gz RWUMYAMNZXIUHV-UHFFFAOYSA-N 2 2 349.479 0.980 50 0 ECAALP C[N@@H+]1CC[C@](C)(CNC(=O)c2cc(C[NH+]3CCC(O)CC3)on2)C1 ZINC000067696908 215188964 /nfs/dbraw/zinc/18/89/64/215188964.db2.gz UAFFOTIBCLYDAI-QGZVFWFLSA-N 2 2 336.436 0.703 50 0 ECAALP C[N@H+]1CC[C@](C)(CNC(=O)c2cc(C[NH+]3CCC(O)CC3)on2)C1 ZINC000067696908 215188968 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Cc1ccc(S(=O)(=O)N2CC([N@@H+]3C[C@H]4C[NH+](C)C[C@H]4C3)C2)cc1 ZINC000584897958 439626855 /nfs/dbraw/zinc/62/68/55/439626855.db2.gz CFDMUDIXHRKCHT-GASCZTMLSA-N 2 2 335.473 0.861 50 0 ECAALP C[C@@H](C(=O)N1CC[NH+](Cc2ccc(O)cc2)CC1)N1CC[NH+](C)CC1 ZINC000630095453 440850447 /nfs/dbraw/zinc/85/04/47/440850447.db2.gz RWMPEUIIMCPSHW-INIZCTEOSA-N 2 2 346.475 0.672 50 0 ECAALP C[C@@H](c1ccccc1)[C@H](CNC(=O)C[NH+](C)C)NC(=O)C[NH+](C)C ZINC000577102284 322825191 /nfs/dbraw/zinc/82/51/91/322825191.db2.gz XPGLFSCGXBDXBC-HOCLYGCPSA-N 2 2 334.464 0.514 50 0 ECAALP [NH3+][C@@H](CNS(=O)(=O)CCC[NH+]1CCOCC1)c1ccccc1 ZINC000864094252 590055385 /nfs/dbraw/zinc/05/53/85/590055385.db2.gz MZCNGJZQKVYKRC-HNNXBMFYSA-N 2 2 327.450 0.328 50 0 ECAALP COCCn1c(C)cc(C(=O)N[C@@H]2C[N@H+](C)C[C@H]2C[NH+](C)C)c1C ZINC000169790643 609747025 /nfs/dbraw/zinc/74/70/25/609747025.db2.gz ASSMOPFXPJEGON-NVXWUHKLSA-N 2 2 336.480 0.973 50 0 ECAALP COCCn1c(C)cc(C(=O)N[C@@H]2C[N@@H+](C)C[C@H]2C[NH+](C)C)c1C ZINC000169790643 609747027 /nfs/dbraw/zinc/74/70/27/609747027.db2.gz ASSMOPFXPJEGON-NVXWUHKLSA-N 2 2 336.480 0.973 50 0 ECAALP O=c1[nH]c(CC2CC2)nc2c1CC[N@H+](Cc1cc3n(n1)CC[NH2+]C3)C2 ZINC000072174204 216064869 /nfs/dbraw/zinc/06/48/69/216064869.db2.gz RIFSFJFAUFUCIY-UHFFFAOYSA-N 2 2 340.431 0.580 50 0 ECAALP O=c1[nH]c(CC2CC2)nc2c1CC[N@@H+](Cc1cc3n(n1)CC[NH2+]C3)C2 ZINC000072174204 216064872 /nfs/dbraw/zinc/06/48/72/216064872.db2.gz RIFSFJFAUFUCIY-UHFFFAOYSA-N 2 2 340.431 0.580 50 0 ECAALP O=C(NCC1([NH+]2CCOCC2)CCCCC1)[C@@H]1[NH2+]CCc2nc[nH]c21 ZINC000072426763 216217708 /nfs/dbraw/zinc/21/77/08/216217708.db2.gz TUSVGJWAVMPRIE-MRXNPFEDSA-N 2 2 347.463 0.748 50 0 ECAALP Cc1[nH+]ccn1Cc1nnc([C@@H]2CCC[N@@H+](CC(=O)N(C)C)C2)n1C ZINC000095386964 218318923 /nfs/dbraw/zinc/31/89/23/218318923.db2.gz NGFPEIJXUVEWQO-CQSZACIVSA-N 2 2 345.451 0.636 50 0 ECAALP Cc1[nH+]ccn1Cc1nnc([C@@H]2CCC[N@H+](CC(=O)N(C)C)C2)n1C ZINC000095386964 218318925 /nfs/dbraw/zinc/31/89/25/218318925.db2.gz NGFPEIJXUVEWQO-CQSZACIVSA-N 2 2 345.451 0.636 50 0 ECAALP CC(=O)NCC(=O)N(C)[C@H]1CCCC[C@@H]1[N@H+](C)C1CC[NH+](C)CC1 ZINC000095438369 218382103 /nfs/dbraw/zinc/38/21/03/218382103.db2.gz CSEQONISGUVYND-IRXDYDNUSA-N 2 2 338.496 0.918 50 0 ECAALP CC(=O)NCC(=O)N(C)[C@H]1CCCC[C@@H]1[N@@H+](C)C1CC[NH+](C)CC1 ZINC000095438369 218382104 /nfs/dbraw/zinc/38/21/04/218382104.db2.gz CSEQONISGUVYND-IRXDYDNUSA-N 2 2 338.496 0.918 50 0 ECAALP O=C(C[N@H+]1CCN(C2CC[NH2+]CC2)C[C@H](O)C1)NCc1ccccc1 ZINC000097295345 219010180 /nfs/dbraw/zinc/01/01/80/219010180.db2.gz HUEXSEMIZPTABJ-GOSISDBHSA-N 2 2 346.475 0.033 50 0 ECAALP O=C(C[N@@H+]1CCN(C2CC[NH2+]CC2)C[C@H](O)C1)NCc1ccccc1 ZINC000097295345 219010181 /nfs/dbraw/zinc/01/01/81/219010181.db2.gz HUEXSEMIZPTABJ-GOSISDBHSA-N 2 2 346.475 0.033 50 0 ECAALP O=C(CN1CC[N@@H+](C2CC[NH2+]CC2)C[C@H](O)C1)NCc1ccccc1 ZINC000097295345 219010182 /nfs/dbraw/zinc/01/01/82/219010182.db2.gz HUEXSEMIZPTABJ-GOSISDBHSA-N 2 2 346.475 0.033 50 0 ECAALP O=C(CN1CC[N@H+](C2CC[NH2+]CC2)C[C@H](O)C1)NCc1ccccc1 ZINC000097295345 219010184 /nfs/dbraw/zinc/01/01/84/219010184.db2.gz HUEXSEMIZPTABJ-GOSISDBHSA-N 2 2 346.475 0.033 50 0 ECAALP C[C@H](O)C[NH+]1CCN(C(=O)[C@H]2CCCN(c3cccc[nH+]3)C2)CC1 ZINC000069980940 435980612 /nfs/dbraw/zinc/98/06/12/435980612.db2.gz CCZFQJOVLXDZSJ-HOTGVXAUSA-N 2 2 332.448 0.823 50 0 ECAALP CCC[NH+]1CCC([NH+]2CCN(c3ccc(C(=O)NC)nn3)CC2)CC1 ZINC000074751013 436139530 /nfs/dbraw/zinc/13/95/30/436139530.db2.gz ZOVGVIPTUGVKBN-UHFFFAOYSA-N 2 2 346.479 0.833 50 0 ECAALP CNC(=O)NC(=O)CC[NH+]1CCN(c2cc(C)[nH+]c(C(C)C)n2)CC1 ZINC000029965293 436212056 /nfs/dbraw/zinc/21/20/56/436212056.db2.gz JUEZZICLFXSPCR-UHFFFAOYSA-N 2 2 348.451 0.876 50 0 ECAALP CC[NH+]1CCN(C[C@@H]2CN(c3[nH+]cnc4[nH]ccc43)C[C@@H]2CO)CC1 ZINC000095391161 436493779 /nfs/dbraw/zinc/49/37/79/436493779.db2.gz DRNCBBFWGWRQOE-HUUCEWRRSA-N 2 2 344.463 0.640 50 0 ECAALP CCN1CC[NH+](C[C@@H]2CN(c3[nH+]cnc4[nH]ccc43)C[C@@H]2CO)CC1 ZINC000095391161 436493782 /nfs/dbraw/zinc/49/37/82/436493782.db2.gz DRNCBBFWGWRQOE-HUUCEWRRSA-N 2 2 344.463 0.640 50 0 ECAALP CC(C)[NH+]1CCC(CC(=O)N2CCNC(=O)[C@H]2Cc2c[nH+]c[nH]2)CC1 ZINC000095525912 436500571 /nfs/dbraw/zinc/50/05/71/436500571.db2.gz UFLIFRHOCHIVLX-MRXNPFEDSA-N 2 2 347.463 0.790 50 0 ECAALP CC(C)[NH+]1CCC(CC(=O)N2CCNC(=O)[C@H]2Cc2c[nH]c[nH+]2)CC1 ZINC000095525912 436500573 /nfs/dbraw/zinc/50/05/73/436500573.db2.gz UFLIFRHOCHIVLX-MRXNPFEDSA-N 2 2 347.463 0.790 50 0 ECAALP C[N@@H+]1CCC[C@H]1C(=O)N1CC[NH+](CCO[C@H]2CCCCO2)CC1 ZINC000248856844 436812310 /nfs/dbraw/zinc/81/23/10/436812310.db2.gz ZDJHCSBLBWFWSQ-HOTGVXAUSA-N 2 2 325.453 0.768 50 0 ECAALP C[N@H+]1CCC[C@H]1C(=O)N1CC[NH+](CCO[C@H]2CCCCO2)CC1 ZINC000248856844 436812313 /nfs/dbraw/zinc/81/23/13/436812313.db2.gz ZDJHCSBLBWFWSQ-HOTGVXAUSA-N 2 2 325.453 0.768 50 0 ECAALP C[N@@H+]1CCC[C@@H]1C(=O)N1CC[NH+](CCO[C@@H]2CCCCO2)CC1 ZINC000193067423 536368085 /nfs/dbraw/zinc/36/80/85/536368085.db2.gz ZDJHCSBLBWFWSQ-HZPDHXFCSA-N 2 2 325.453 0.768 50 0 ECAALP C[N@H+]1CCC[C@@H]1C(=O)N1CC[NH+](CCO[C@@H]2CCCCO2)CC1 ZINC000193067423 536368088 /nfs/dbraw/zinc/36/80/88/536368088.db2.gz ZDJHCSBLBWFWSQ-HZPDHXFCSA-N 2 2 325.453 0.768 50 0 ECAALP Cn1cc[nH+]c1CC[N@@H+]1CCCN(S(=O)(=O)N2CCCC2)CC1 ZINC000670435229 548009245 /nfs/dbraw/zinc/00/92/45/548009245.db2.gz QSQULPGNGAVPAT-UHFFFAOYSA-N 2 2 341.481 0.311 50 0 ECAALP Cn1cc[nH+]c1CC[N@H+]1CCCN(S(=O)(=O)N2CCCC2)CC1 ZINC000670435229 548009251 /nfs/dbraw/zinc/00/92/51/548009251.db2.gz QSQULPGNGAVPAT-UHFFFAOYSA-N 2 2 341.481 0.311 50 0 ECAALP O=C(CCCn1cc[nH+]c1)N[C@@H]1CC[N@@H+](Cc2cccnc2)C[C@H]1O ZINC000244716230 608842259 /nfs/dbraw/zinc/84/22/59/608842259.db2.gz LLCWKTYKSFFYFB-IAGOWNOFSA-N 2 2 343.431 0.810 50 0 ECAALP O=C(CCCn1cc[nH+]c1)N[C@@H]1CC[N@H+](Cc2cccnc2)C[C@H]1O ZINC000244716230 608842273 /nfs/dbraw/zinc/84/22/73/608842273.db2.gz LLCWKTYKSFFYFB-IAGOWNOFSA-N 2 2 343.431 0.810 50 0 ECAALP O=C1O[C@@H]2C[N@H+](Cc3ccncc3)C[C@@H]2N1CCC[NH+]1CCOCC1 ZINC000067541114 215159797 /nfs/dbraw/zinc/15/97/97/215159797.db2.gz KPRSHLIZNBADRK-DLBZAZTESA-N 2 2 346.431 0.809 50 0 ECAALP O=C1O[C@@H]2C[N@@H+](Cc3ccncc3)C[C@@H]2N1CCC[NH+]1CCOCC1 ZINC000067541114 215159800 /nfs/dbraw/zinc/15/98/00/215159800.db2.gz KPRSHLIZNBADRK-DLBZAZTESA-N 2 2 346.431 0.809 50 0 ECAALP COCC[N@@H+]1CC[C@H](CNC(=O)N2CCN(c3cccc[nH+]3)CC2)C1 ZINC000069347719 215381347 /nfs/dbraw/zinc/38/13/47/215381347.db2.gz RSOMTNZFRMKVHW-MRXNPFEDSA-N 2 2 347.463 0.882 50 0 ECAALP COCC[N@H+]1CC[C@H](CNC(=O)N2CCN(c3cccc[nH+]3)CC2)C1 ZINC000069347719 215381350 /nfs/dbraw/zinc/38/13/50/215381350.db2.gz RSOMTNZFRMKVHW-MRXNPFEDSA-N 2 2 347.463 0.882 50 0 ECAALP COCCn1c[nH+]cc1C[NH+]1CCC2(C[C@@H](C(=O)[O-])[N@H+](C)C2)CC1 ZINC000072162739 216052163 /nfs/dbraw/zinc/05/21/63/216052163.db2.gz ZNNLYZMYSXOBGK-HNNXBMFYSA-N 2 2 336.436 0.900 50 0 ECAALP COCCn1c[nH+]cc1C[NH+]1CCC2(C[C@@H](C(=O)[O-])[N@@H+](C)C2)CC1 ZINC000072162739 216052165 /nfs/dbraw/zinc/05/21/65/216052165.db2.gz ZNNLYZMYSXOBGK-HNNXBMFYSA-N 2 2 336.436 0.900 50 0 ECAALP Cn1cc[nH+]c1[C@@H](NC(=O)C[N@@H+]1CC[C@@H](C(N)=O)C1)c1ccccc1 ZINC000229264968 242155015 /nfs/dbraw/zinc/15/50/15/242155015.db2.gz YFBWMESBNHIIKV-ZBFHGGJFSA-N 2 2 341.415 0.433 50 0 ECAALP Cn1cc[nH+]c1[C@@H](NC(=O)C[N@H+]1CC[C@@H](C(N)=O)C1)c1ccccc1 ZINC000229264968 242155019 /nfs/dbraw/zinc/15/50/19/242155019.db2.gz YFBWMESBNHIIKV-ZBFHGGJFSA-N 2 2 341.415 0.433 50 0 ECAALP C[C@H]1C[C@H]1C(=O)N(C)C1CC[NH+](CC(=O)N2CC[NH+](C)CC2)CC1 ZINC000078557445 217077546 /nfs/dbraw/zinc/07/75/46/217077546.db2.gz GYRPBTWOLCMGPT-GOEBONIOSA-N 2 2 336.480 0.339 50 0 ECAALP C[NH+](C)CCCn1cc[nH+]c1C1CCN(C(=O)C[C@@H](O)C[NH3+])CC1 ZINC000095353606 218287336 /nfs/dbraw/zinc/28/73/36/218287336.db2.gz MOZBDTSQHNSNGN-OAHLLOKOSA-N 3 2 337.468 0.251 50 0 ECAALP C[C@H](C[NH2+]Cc1cnc(N2CC[NH+](C)CC2)nc1)Cn1cc[nH+]c1 ZINC000095416644 218355800 /nfs/dbraw/zinc/35/58/00/218355800.db2.gz QBEPUWDEZGGXJS-OAHLLOKOSA-N 3 2 329.452 0.851 50 0 ECAALP C[NH+]1CCN(C(=O)[C@H]2C[N@H+](C/C=C/c3ccccc3)CCN2)CC1 ZINC000071747105 436009645 /nfs/dbraw/zinc/00/96/45/436009645.db2.gz KECDVTCOIYFZIN-KRZKXXONSA-N 2 2 328.460 0.748 50 0 ECAALP C[NH+]1CCN(C(=O)[C@H]2C[N@@H+](C/C=C/c3ccccc3)CCN2)CC1 ZINC000071747105 436009649 /nfs/dbraw/zinc/00/96/49/436009649.db2.gz KECDVTCOIYFZIN-KRZKXXONSA-N 2 2 328.460 0.748 50 0 ECAALP C[NH+]1CCN(C(=O)[C@H]2CN(C/C=C/c3ccccc3)CC[NH2+]2)CC1 ZINC000071747105 436009653 /nfs/dbraw/zinc/00/96/53/436009653.db2.gz KECDVTCOIYFZIN-KRZKXXONSA-N 2 2 328.460 0.748 50 0 ECAALP CC[NH+]1CCN(C(=O)[C@@H](C)[N@@H+]2CCCC[C@@H]2Cn2cncn2)CC1 ZINC000071876141 436020344 /nfs/dbraw/zinc/02/03/44/436020344.db2.gz DJOMPVOBXGRKGV-HZPDHXFCSA-N 2 2 334.468 0.685 50 0 ECAALP CC[NH+]1CCN(C(=O)[C@@H](C)[N@H+]2CCCC[C@@H]2Cn2cncn2)CC1 ZINC000071876141 436020350 /nfs/dbraw/zinc/02/03/50/436020350.db2.gz DJOMPVOBXGRKGV-HZPDHXFCSA-N 2 2 334.468 0.685 50 0 ECAALP Cn1c2ccccc2[n+](C)c1C[C@H]1C([N+](=O)[O-])=CN=C2[NH+]=CNN21 ZINC000013005266 436059684 /nfs/dbraw/zinc/05/96/84/436059684.db2.gz PAVCZAFHNVZBTE-LBPRGKRZSA-N 2 2 326.340 0.250 50 0 ECAALP CCn1c(C[NH+]2CCCC2)nnc1C1CCN(C(=O)C[NH2+]C)CC1 ZINC000082138479 436363354 /nfs/dbraw/zinc/36/33/54/436363354.db2.gz VJJZALAUCIGKMG-UHFFFAOYSA-N 2 2 334.468 0.819 50 0 ECAALP CC(C)[NH+]1CCC([N@@H+]2CCN(c3cc[nH+]c(N)n3)C[C@H]2CCO)CC1 ZINC000106976276 436607572 /nfs/dbraw/zinc/60/75/72/436607572.db2.gz HNZYHFTZEVACDR-MRXNPFEDSA-N 3 2 348.495 0.805 50 0 ECAALP CC(C)[NH+]1CCC([N@H+]2CCN(c3cc[nH+]c(N)n3)C[C@H]2CCO)CC1 ZINC000106976276 436607575 /nfs/dbraw/zinc/60/75/75/436607575.db2.gz HNZYHFTZEVACDR-MRXNPFEDSA-N 3 2 348.495 0.805 50 0 ECAALP Nc1cc(N2CC[N@H+](Cc3ccc4c(c3)CCO4)C[C@H](O)C2)nc[nH+]1 ZINC000225339873 436710750 /nfs/dbraw/zinc/71/07/50/436710750.db2.gz RXYOVGDDLBNUNI-HNNXBMFYSA-N 2 2 341.415 0.677 50 0 ECAALP Nc1cc(N2CC[N@@H+](Cc3ccc4c(c3)CCO4)C[C@H](O)C2)nc[nH+]1 ZINC000225339873 436710751 /nfs/dbraw/zinc/71/07/51/436710751.db2.gz RXYOVGDDLBNUNI-HNNXBMFYSA-N 2 2 341.415 0.677 50 0 ECAALP CN(C)c1cc(CNC(=O)NC[C@H](O)C[NH+]2CCCCC2)cc[nH+]1 ZINC000065443735 436661137 /nfs/dbraw/zinc/66/11/37/436661137.db2.gz BYAANCLECYKUQU-HNNXBMFYSA-N 2 2 335.452 0.794 50 0 ECAALP COC(=O)[C@@H](C)C[N@H+](C)C[C@H](O)C[NH+]1CCN(c2ccccc2)CC1 ZINC000065553333 436666641 /nfs/dbraw/zinc/66/66/41/436666641.db2.gz PJECGKLAOLVKQP-WMZOPIPTSA-N 2 2 349.475 0.910 50 0 ECAALP COC(=O)[C@@H](C)C[N@@H+](C)C[C@H](O)C[NH+]1CCN(c2ccccc2)CC1 ZINC000065553333 436666642 /nfs/dbraw/zinc/66/66/42/436666642.db2.gz PJECGKLAOLVKQP-WMZOPIPTSA-N 2 2 349.475 0.910 50 0 ECAALP Cc1noc(C)c1C[NH+]1CCN(C(=O)C[NH2+]C[C@H]2CCCO2)CC1 ZINC000237605696 436739869 /nfs/dbraw/zinc/73/98/69/436739869.db2.gz FFANNFMSOVJFNF-OAHLLOKOSA-N 2 2 336.436 0.704 50 0 ECAALP Cn1cc[nH+]c1CN1CC[NH+](C[C@H](O)COC[C@H]2CCCO2)CC1 ZINC000069452808 436773924 /nfs/dbraw/zinc/77/39/24/436773924.db2.gz CVYLUYYQJDCXAG-JKSUJKDBSA-N 2 2 338.452 0.094 50 0 ECAALP CC[NH+]1CCN(C(=O)[C@@H](C)[N@@H+]2CCCC[C@H]2Cn2cncn2)CC1 ZINC000257365004 436876383 /nfs/dbraw/zinc/87/63/83/436876383.db2.gz DJOMPVOBXGRKGV-CVEARBPZSA-N 2 2 334.468 0.685 50 0 ECAALP CC[NH+]1CCN(C(=O)[C@@H](C)[N@H+]2CCCC[C@H]2Cn2cncn2)CC1 ZINC000257365004 436876386 /nfs/dbraw/zinc/87/63/86/436876386.db2.gz DJOMPVOBXGRKGV-CVEARBPZSA-N 2 2 334.468 0.685 50 0 ECAALP CO[C@@H]1C[NH2+][C@@H](C(=O)NCCc2[nH+]ccn2Cc2ccccc2)C1 ZINC000187902287 437518222 /nfs/dbraw/zinc/51/82/22/437518222.db2.gz WIWTVNKWCVYLPC-JKSUJKDBSA-N 2 2 328.416 0.967 50 0 ECAALP COCC[NH+]1CCC([N@@H+]2CCC[C@H](C(=O)N3CCOCC3)C2)CC1 ZINC000082120490 545706317 /nfs/dbraw/zinc/70/63/17/545706317.db2.gz CHOJBNKVGGCLLK-INIZCTEOSA-N 2 2 339.480 0.668 50 0 ECAALP COCC[NH+]1CCC([N@H+]2CCC[C@H](C(=O)N3CCOCC3)C2)CC1 ZINC000082120490 545706320 /nfs/dbraw/zinc/70/63/20/545706320.db2.gz CHOJBNKVGGCLLK-INIZCTEOSA-N 2 2 339.480 0.668 50 0 ECAALP Cc1noc(C)c1C[NH+]1CCN(C(=O)[C@]23C[NH2+]C[C@H]2COCC3)CC1 ZINC000685943135 549729616 /nfs/dbraw/zinc/72/96/16/549729616.db2.gz WVCOWYTYOZTBJB-MAUKXSAKSA-N 2 2 348.447 0.562 50 0 ECAALP CCc1[nH+]ccn1CC(=O)N[C@@H]1CC[N@H+](Cc2cccnc2)C[C@H]1O ZINC000244852807 608842530 /nfs/dbraw/zinc/84/25/30/608842530.db2.gz UZHCIFOQJGOMQI-HZPDHXFCSA-N 2 2 343.431 0.592 50 0 ECAALP CCc1[nH+]ccn1CC(=O)N[C@@H]1CC[N@@H+](Cc2cccnc2)C[C@H]1O ZINC000244852807 608842533 /nfs/dbraw/zinc/84/25/33/608842533.db2.gz UZHCIFOQJGOMQI-HZPDHXFCSA-N 2 2 343.431 0.592 50 0 ECAALP c1c(CN2CC[NH+](CCc3ccccn3)CC2)nn2c1C[NH2+]CC2 ZINC000072145023 216030034 /nfs/dbraw/zinc/03/00/34/216030034.db2.gz IWTORKLEHQWTOY-UHFFFAOYSA-N 2 2 326.448 0.742 50 0 ECAALP CCc1ccc(CN2CC[NH2+][C@@H](C(=O)N3CC[NH+](C)CC3)C2)nc1 ZINC000072147052 216033940 /nfs/dbraw/zinc/03/39/40/216033940.db2.gz IQHZQRHXXOABNF-QGZVFWFLSA-N 2 2 331.464 0.192 50 0 ECAALP CC(C)[N@@H+]1CCNC(=O)[C@H]1CC(=O)NCCc1c[nH+]c2ccccn12 ZINC000072146575 216034297 /nfs/dbraw/zinc/03/42/97/216034297.db2.gz MOIXTUCWXBRPTN-OAHLLOKOSA-N 2 2 343.431 0.592 50 0 ECAALP CC(C)[N@H+]1CCNC(=O)[C@H]1CC(=O)NCCc1c[nH+]c2ccccn12 ZINC000072146575 216034300 /nfs/dbraw/zinc/03/43/00/216034300.db2.gz MOIXTUCWXBRPTN-OAHLLOKOSA-N 2 2 343.431 0.592 50 0 ECAALP Nc1nc(NCCNC(=O)c2cccnc2)cc(C2CC([NH3+])C2)[nH+]1 ZINC000218951380 241353174 /nfs/dbraw/zinc/35/31/74/241353174.db2.gz LIFACXQLQJWLEZ-UHFFFAOYSA-N 2 2 327.392 0.500 50 0 ECAALP Cn1c(C[NH+]2CCC(C(=O)N3CCCC3)CC2)nnc1[C@H]1C[C@@H]([NH3+])C1 ZINC000244659763 243051247 /nfs/dbraw/zinc/05/12/47/243051247.db2.gz HIHAHHAXXAXCJV-GASCZTMLSA-N 2 2 346.479 0.854 50 0 ECAALP Cc1nc(N2C[C@H](CO)[C@H](C[N@@H+](C)CCN(C)C)C2)c(C)c(C)[nH+]1 ZINC000091663921 218042860 /nfs/dbraw/zinc/04/28/60/218042860.db2.gz QUUOXHNTSQKZCO-IAGOWNOFSA-N 2 2 335.496 0.940 50 0 ECAALP Cc1nc(N2C[C@H](CO)[C@H](C[N@H+](C)CCN(C)C)C2)c(C)c(C)[nH+]1 ZINC000091663921 218042863 /nfs/dbraw/zinc/04/28/63/218042863.db2.gz QUUOXHNTSQKZCO-IAGOWNOFSA-N 2 2 335.496 0.940 50 0 ECAALP Cc1nc(N2C[C@H](CO)[C@H](CN(C)CC[NH+](C)C)C2)c(C)c(C)[nH+]1 ZINC000091663921 218042865 /nfs/dbraw/zinc/04/28/65/218042865.db2.gz QUUOXHNTSQKZCO-IAGOWNOFSA-N 2 2 335.496 0.940 50 0 ECAALP O=c1cccc2n1C[C@@H]1C[C@H]2C[N@@H+](Cc2cc3n(n2)CC[NH2+]C3)C1 ZINC000072172667 436035524 /nfs/dbraw/zinc/03/55/24/436035524.db2.gz FZHIUJMSLFFWEJ-KGLIPLIRSA-N 2 2 325.416 0.767 50 0 ECAALP O=c1cccc2n1C[C@@H]1C[C@H]2C[N@H+](Cc2cc3n(n2)CC[NH2+]C3)C1 ZINC000072172667 436035534 /nfs/dbraw/zinc/03/55/34/436035534.db2.gz FZHIUJMSLFFWEJ-KGLIPLIRSA-N 2 2 325.416 0.767 50 0 ECAALP C[NH+](C)[C@H](C(=O)N1CC[NH+](C[C@@H]2COCCO2)CC1)c1ccccc1 ZINC000075138209 436152412 /nfs/dbraw/zinc/15/24/12/436152412.db2.gz GRHLBVBOADDYJM-MSOLQXFVSA-N 2 2 347.459 0.849 50 0 ECAALP Cc1nn(C)c(C)c1C[NH+]1CCN(C[C@@]2(O)CCC[N@H+](C)C2)CC1 ZINC000041123507 436269258 /nfs/dbraw/zinc/26/92/58/436269258.db2.gz HYCZQKKHGMZLMT-GOSISDBHSA-N 2 2 335.496 0.611 50 0 ECAALP Cc1nn(C)c(C)c1C[NH+]1CCN(C[C@@]2(O)CCC[N@@H+](C)C2)CC1 ZINC000041123507 436269263 /nfs/dbraw/zinc/26/92/63/436269263.db2.gz HYCZQKKHGMZLMT-GOSISDBHSA-N 2 2 335.496 0.611 50 0 ECAALP Cc1cccc([C@H](C(=O)NCCC[N@@H+]2CCNC(=O)C2)[NH+](C)C)c1 ZINC000091830583 436460896 /nfs/dbraw/zinc/46/08/96/436460896.db2.gz XODDYDOEEQNWMX-QGZVFWFLSA-N 2 2 332.448 0.536 50 0 ECAALP Cc1cccc([C@H](C(=O)NCCC[N@H+]2CCNC(=O)C2)[NH+](C)C)c1 ZINC000091830583 436460899 /nfs/dbraw/zinc/46/08/99/436460899.db2.gz XODDYDOEEQNWMX-QGZVFWFLSA-N 2 2 332.448 0.536 50 0 ECAALP CC[NH+]1CCC(N(C)S(=O)(=O)CCC[NH+]2CCOCC2)CC1 ZINC000095467496 436496222 /nfs/dbraw/zinc/49/62/22/436496222.db2.gz JTCFOSQAVXJFSH-UHFFFAOYSA-N 2 2 333.498 0.455 50 0 ECAALP CNS(=O)(=O)c1ccc([C@@H](C)[NH2+]C[C@@H]2C[N@H+](C)CCN2C)cc1 ZINC000096477465 436531559 /nfs/dbraw/zinc/53/15/59/436531559.db2.gz CPQNBVMMHUFNIV-UKRRQHHQSA-N 2 2 340.493 0.491 50 0 ECAALP CNS(=O)(=O)c1ccc([C@@H](C)[NH2+]C[C@@H]2C[N@@H+](C)CCN2C)cc1 ZINC000096477465 436531564 /nfs/dbraw/zinc/53/15/64/436531564.db2.gz CPQNBVMMHUFNIV-UKRRQHHQSA-N 2 2 340.493 0.491 50 0 ECAALP CCc1cc(N2CCN3CC[N@H+](C)C[C@@H]3C2)nc(N2CCOCC2)[nH+]1 ZINC000065396327 436656874 /nfs/dbraw/zinc/65/68/74/436656874.db2.gz MEQTWSVOCBHFBM-MRXNPFEDSA-N 2 2 346.479 0.312 50 0 ECAALP CCc1cc(N2CCN3CC[N@@H+](C)C[C@@H]3C2)nc(N2CCOCC2)[nH+]1 ZINC000065396327 436656879 /nfs/dbraw/zinc/65/68/79/436656879.db2.gz MEQTWSVOCBHFBM-MRXNPFEDSA-N 2 2 346.479 0.312 50 0 ECAALP [NH3+]CC(=O)NCc1cccnc1N1CCN(c2cccc[nH+]2)CC1 ZINC000067755601 436722809 /nfs/dbraw/zinc/72/28/09/436722809.db2.gz VWSHRGAGNBHNDL-UHFFFAOYSA-N 2 2 326.404 0.378 50 0 ECAALP COc1ccccc1[C@H](NC(=O)[C@H]1C[NH2+]CCO1)c1[nH+]ccn1C ZINC000237279736 436729889 /nfs/dbraw/zinc/72/98/89/436729889.db2.gz BFHWYTOURKDAHT-CABCVRRESA-N 2 2 330.388 0.623 50 0 ECAALP C[C@@H]1C[N@H+](Cc2ccccc2)C[C@H]1[NH2+]CC1CN(S(C)(=O)=O)C1 ZINC000249430980 436820026 /nfs/dbraw/zinc/82/00/26/436820026.db2.gz GZBMFWTUGIWVQO-RHSMWYFYSA-N 2 2 337.489 0.988 50 0 ECAALP C[C@@H]1C[N@@H+](Cc2ccccc2)C[C@H]1[NH2+]CC1CN(S(C)(=O)=O)C1 ZINC000249430980 436820030 /nfs/dbraw/zinc/82/00/30/436820030.db2.gz GZBMFWTUGIWVQO-RHSMWYFYSA-N 2 2 337.489 0.988 50 0 ECAALP Cc1c[nH]c(CN(C)c2cc([C@@H]3CCOC3)[nH+]c(NCCO)n2)[nH+]1 ZINC000426622923 438068995 /nfs/dbraw/zinc/06/89/95/438068995.db2.gz KSIAMUCHYQQZRG-GFCCVEGCSA-N 2 2 332.408 1.053 50 0 ECAALP Cc1cc2[nH+]cn(C[C@@H](O)C[NH+]3CCN(CCO)CC3)c2cc1C ZINC000051091375 214077286 /nfs/dbraw/zinc/07/72/86/214077286.db2.gz HANWYAQNTSPHER-INIZCTEOSA-N 2 2 332.448 0.624 50 0 ECAALP C[C@H](O)C[N@@H+]1CCN(C(=O)NC[C@H](c2ccco2)[NH+](C)C)C[C@@H]1C ZINC000230214729 242252223 /nfs/dbraw/zinc/25/22/23/242252223.db2.gz BBHFAZNWGKEEPK-SOUVJXGZSA-N 2 2 338.452 0.979 50 0 ECAALP C[C@H](O)C[N@H+]1CCN(C(=O)NC[C@H](c2ccco2)[NH+](C)C)C[C@@H]1C ZINC000230214729 242252229 /nfs/dbraw/zinc/25/22/29/242252229.db2.gz BBHFAZNWGKEEPK-SOUVJXGZSA-N 2 2 338.452 0.979 50 0 ECAALP Cn1c(CN2CC[NH+](Cc3cccnc3)CC2)nnc1[C@H]1C[C@@H]([NH3+])C1 ZINC000243893668 243029352 /nfs/dbraw/zinc/02/93/52/243029352.db2.gz ATGJQINFGVMJID-IYBDPMFKSA-N 2 2 341.463 0.733 50 0 ECAALP COc1ccc(C[NH2+]C2CCN(CC[NH+]3CCOCC3)CC2)cn1 ZINC000095419788 218359658 /nfs/dbraw/zinc/35/96/58/218359658.db2.gz BXGUTUFDSLDWOR-UHFFFAOYSA-N 2 2 334.464 0.976 50 0 ECAALP COc1ccc(C[NH2+]C2CC[NH+](CCN3CCOCC3)CC2)cn1 ZINC000095419788 218359660 /nfs/dbraw/zinc/35/96/60/218359660.db2.gz BXGUTUFDSLDWOR-UHFFFAOYSA-N 2 2 334.464 0.976 50 0 ECAALP CN(C[C@@H]1CCC[N@@H+]1C)C(=O)Cn1nnnc1C[NH+]1CCCCCC1 ZINC000012432281 436051382 /nfs/dbraw/zinc/05/13/82/436051382.db2.gz ALERIIUQQWIOKI-HNNXBMFYSA-N 2 2 349.483 0.602 50 0 ECAALP CN(C[C@@H]1CCC[N@H+]1C)C(=O)Cn1nnnc1C[NH+]1CCCCCC1 ZINC000012432281 436051384 /nfs/dbraw/zinc/05/13/84/436051384.db2.gz ALERIIUQQWIOKI-HNNXBMFYSA-N 2 2 349.483 0.602 50 0 ECAALP CN(C)C(=O)NCc1cc2n(n1)CCC[N@H+](C[C@@H]1CCC[NH2+]C1)C2 ZINC000082108521 436361287 /nfs/dbraw/zinc/36/12/87/436361287.db2.gz JXRSAMPTCPKXIJ-CQSZACIVSA-N 2 2 334.468 0.860 50 0 ECAALP CN(C)C(=O)NCc1cc2n(n1)CCC[N@@H+](C[C@@H]1CCC[NH2+]C1)C2 ZINC000082108521 436361290 /nfs/dbraw/zinc/36/12/90/436361290.db2.gz JXRSAMPTCPKXIJ-CQSZACIVSA-N 2 2 334.468 0.860 50 0 ECAALP C[N@@H+]1CCCN(C(=O)NCc2ccc(N3CCOCC3)[nH+]c2)CC1 ZINC000065422730 436659967 /nfs/dbraw/zinc/65/99/67/436659967.db2.gz ONNMYCBQWVNFBX-UHFFFAOYSA-N 2 2 333.436 0.765 50 0 ECAALP C[N@H+]1CCCN(C(=O)NCc2ccc(N3CCOCC3)[nH+]c2)CC1 ZINC000065422730 436659971 /nfs/dbraw/zinc/65/99/71/436659971.db2.gz ONNMYCBQWVNFBX-UHFFFAOYSA-N 2 2 333.436 0.765 50 0 ECAALP COCCNC(=O)[C@H]1CCC[N@@H+](C2CCN(Cc3c[nH+]c[nH]3)CC2)C1 ZINC000067786294 436723801 /nfs/dbraw/zinc/72/38/01/436723801.db2.gz LXKULAABSKWQRM-HNNXBMFYSA-N 2 2 349.479 0.849 50 0 ECAALP COCCNC(=O)[C@H]1CCC[N@H+](C2CCN(Cc3c[nH+]c[nH]3)CC2)C1 ZINC000067786294 436723802 /nfs/dbraw/zinc/72/38/02/436723802.db2.gz LXKULAABSKWQRM-HNNXBMFYSA-N 2 2 349.479 0.849 50 0 ECAALP COCCNC(=O)[C@H]1CCC[N@@H+](C2CCN(Cc3c[nH]c[nH+]3)CC2)C1 ZINC000067786294 436723803 /nfs/dbraw/zinc/72/38/03/436723803.db2.gz LXKULAABSKWQRM-HNNXBMFYSA-N 2 2 349.479 0.849 50 0 ECAALP COCCNC(=O)[C@H]1CCC[N@H+](C2CCN(Cc3c[nH]c[nH+]3)CC2)C1 ZINC000067786294 436723805 /nfs/dbraw/zinc/72/38/05/436723805.db2.gz LXKULAABSKWQRM-HNNXBMFYSA-N 2 2 349.479 0.849 50 0 ECAALP C[N@H+](CC(=O)N[C@H]1COC[C@@H]1[NH+]1CCCCC1)Cc1cccnc1 ZINC000299774111 437113128 /nfs/dbraw/zinc/11/31/28/437113128.db2.gz AILMHHGABLIKMA-IRXDYDNUSA-N 2 2 332.448 0.883 50 0 ECAALP C[N@@H+](CC(=O)N[C@H]1COC[C@@H]1[NH+]1CCCCC1)Cc1cccnc1 ZINC000299774111 437113132 /nfs/dbraw/zinc/11/31/32/437113132.db2.gz AILMHHGABLIKMA-IRXDYDNUSA-N 2 2 332.448 0.883 50 0 ECAALP Nc1nc(NCc2ccc(S(N)(=O)=O)cc2)cc(C2CC([NH3+])C2)[nH+]1 ZINC000222823292 545923840 /nfs/dbraw/zinc/92/38/40/545923840.db2.gz PVAGRWOGPDDJJT-UHFFFAOYSA-N 2 2 348.432 0.523 50 0 ECAALP [NH3+]CCN(Cc1ccccc1)S(=O)(=O)CCC[NH+]1CCOCC1 ZINC000864094315 590055378 /nfs/dbraw/zinc/05/53/78/590055378.db2.gz QEMZDQFQIFUTCJ-UHFFFAOYSA-N 2 2 341.477 0.499 50 0 ECAALP COCCNC(=O)N[C@@H]1C[N@H+](Cc2ccccc2)C[C@H]1C[NH+](C)C ZINC000169790700 609746940 /nfs/dbraw/zinc/74/69/40/609746940.db2.gz ATNHCUXYFOJEPX-IAGOWNOFSA-N 2 2 334.464 0.994 50 0 ECAALP COCCNC(=O)N[C@@H]1C[N@@H+](Cc2ccccc2)C[C@H]1C[NH+](C)C ZINC000169790700 609746941 /nfs/dbraw/zinc/74/69/41/609746941.db2.gz ATNHCUXYFOJEPX-IAGOWNOFSA-N 2 2 334.464 0.994 50 0 ECAALP COc1ccc(C[NH+]2CCN(C(=O)C[N@@H+]3CCC[C@@H](O)C3)CC2)cc1 ZINC000051204640 214083534 /nfs/dbraw/zinc/08/35/34/214083534.db2.gz JBBVEAUETVJUHY-QGZVFWFLSA-N 2 2 347.459 0.796 50 0 ECAALP COc1ccc(C[NH+]2CCN(C(=O)C[N@H+]3CCC[C@@H](O)C3)CC2)cc1 ZINC000051204640 214083537 /nfs/dbraw/zinc/08/35/37/214083537.db2.gz JBBVEAUETVJUHY-QGZVFWFLSA-N 2 2 347.459 0.796 50 0 ECAALP C[NH+]1CCN([C@H]2C[N@H+](Cc3ccc(-c4cc[nH]n4)o3)C[C@@H]2O)CC1 ZINC000067757722 215206023 /nfs/dbraw/zinc/20/60/23/215206023.db2.gz JWNREPUPVXXXCC-HOTGVXAUSA-N 2 2 331.420 0.462 50 0 ECAALP C[NH+]1CCN([C@H]2C[N@@H+](Cc3ccc(-c4cc[nH]n4)o3)C[C@@H]2O)CC1 ZINC000067757722 215206026 /nfs/dbraw/zinc/20/60/26/215206026.db2.gz JWNREPUPVXXXCC-HOTGVXAUSA-N 2 2 331.420 0.462 50 0 ECAALP CCn1cc(C[N@@H+]2CCN(C3CC[NH+](C)CC3)[C@H](CCO)C2)cn1 ZINC000039466742 213238364 /nfs/dbraw/zinc/23/83/64/213238364.db2.gz UIUIFLUMSBKUTB-GOSISDBHSA-N 2 2 335.496 0.866 50 0 ECAALP CCn1cc(C[N@H+]2CCN(C3CC[NH+](C)CC3)[C@H](CCO)C2)cn1 ZINC000039466742 213238366 /nfs/dbraw/zinc/23/83/66/213238366.db2.gz UIUIFLUMSBKUTB-GOSISDBHSA-N 2 2 335.496 0.866 50 0 ECAALP CCn1cc(CN2CC[N@@H+](C3CC[NH+](C)CC3)[C@H](CCO)C2)cn1 ZINC000039466742 213238367 /nfs/dbraw/zinc/23/83/67/213238367.db2.gz UIUIFLUMSBKUTB-GOSISDBHSA-N 2 2 335.496 0.866 50 0 ECAALP CCn1cc(CN2CC[N@H+](C3CC[NH+](C)CC3)[C@H](CCO)C2)cn1 ZINC000039466742 213238371 /nfs/dbraw/zinc/23/83/71/213238371.db2.gz UIUIFLUMSBKUTB-GOSISDBHSA-N 2 2 335.496 0.866 50 0 ECAALP CNC(=O)[C@@H]1C[C@@H]([NH3+])CN1C(=O)c1c[nH+]c2ccc(F)cc2c1N ZINC000067641179 283418564 /nfs/dbraw/zinc/41/85/64/283418564.db2.gz OUWOWLWSVQGWDR-RNCFNFMXSA-N 2 2 331.351 0.244 50 0 ECAALP Cn1ccnc1[C@H](O)C1CC[NH+](Cc2cc3n(n2)CC[NH2+]C3)CC1 ZINC000072135597 216025145 /nfs/dbraw/zinc/02/51/45/216025145.db2.gz RQNYNLJSVLSLSA-MRXNPFEDSA-N 2 2 330.436 0.665 50 0 ECAALP CC[NH+](CC)CCSCC(=O)NCC[NH+]1CCN(C(C)=O)CC1 ZINC000072301489 216140021 /nfs/dbraw/zinc/14/00/21/216140021.db2.gz XMXJTTOGAMKEJP-UHFFFAOYSA-N 2 2 344.525 0.342 50 0 ECAALP Cc1nn(C)c(C)c1CN(CCO)C(=O)C[N@H+](C)C1CC[NH2+]CC1 ZINC000216361818 241186345 /nfs/dbraw/zinc/18/63/45/241186345.db2.gz PFFASLCZRXTOMO-UHFFFAOYSA-N 2 2 337.468 0.042 50 0 ECAALP Cc1nn(C)c(C)c1CN(CCO)C(=O)C[N@@H+](C)C1CC[NH2+]CC1 ZINC000216361818 241186349 /nfs/dbraw/zinc/18/63/49/241186349.db2.gz PFFASLCZRXTOMO-UHFFFAOYSA-N 2 2 337.468 0.042 50 0 ECAALP CCc1cc(N2C[C@H](CO)[C@H](C[NH+]3CCOCC3)C2)nc(N(C)C)[nH+]1 ZINC000091416447 218002016 /nfs/dbraw/zinc/00/20/16/218002016.db2.gz WEQWPKGPEGZELN-HUUCEWRRSA-N 2 2 349.479 0.482 50 0 ECAALP C[N@@H+]1CCCC[C@H]1CCC(=O)N1CC[NH+](CCn2cncn2)CC1 ZINC000095385200 218316705 /nfs/dbraw/zinc/31/67/05/218316705.db2.gz BFIPRBFUODYFPX-INIZCTEOSA-N 2 2 334.468 0.687 50 0 ECAALP C[N@H+]1CCCC[C@H]1CCC(=O)N1CC[NH+](CCn2cncn2)CC1 ZINC000095385200 218316708 /nfs/dbraw/zinc/31/67/08/218316708.db2.gz BFIPRBFUODYFPX-INIZCTEOSA-N 2 2 334.468 0.687 50 0 ECAALP C[NH+]1CCN(C(=O)c2ccc(C(=O)N3CC[NH+](C)CC3)cc2)CC1 ZINC000000157738 435950153 /nfs/dbraw/zinc/95/01/53/435950153.db2.gz MYSZJGUDTIJZJO-UHFFFAOYSA-N 2 2 330.432 0.462 50 0 ECAALP [NH3+]CCCC[C@@H]1NC(=O)[C@H]2C[N@H+](Cc3cccc(F)c3)CCN2C1=O ZINC000014543448 436072196 /nfs/dbraw/zinc/07/21/96/436072196.db2.gz CHFANTWIGCSYCB-JKSUJKDBSA-N 2 2 348.422 0.466 50 0 ECAALP [NH3+]CCCC[C@@H]1NC(=O)[C@H]2C[N@@H+](Cc3cccc(F)c3)CCN2C1=O ZINC000014543448 436072201 /nfs/dbraw/zinc/07/22/01/436072201.db2.gz CHFANTWIGCSYCB-JKSUJKDBSA-N 2 2 348.422 0.466 50 0 ECAALP C[NH+](C)[C@@H](C(=O)N1CC[NH+](C[C@@H]2COCCO2)CC1)c1ccccc1 ZINC000075138211 436152126 /nfs/dbraw/zinc/15/21/26/436152126.db2.gz GRHLBVBOADDYJM-QZTJIDSGSA-N 2 2 347.459 0.849 50 0 ECAALP COc1cc(N2CCC([C@@H](C)[NH+]3CCN(C)CC3)CC2)nc(N)[nH+]1 ZINC000096132061 436515819 /nfs/dbraw/zinc/51/58/19/436515819.db2.gz LWDNCIXFZXMGKC-CYBMUJFWSA-N 2 2 334.468 0.920 50 0 ECAALP NS(=O)(=O)c1ccc(N2CC[NH+](CCCn3cc[nH+]c3)CC2)cc1 ZINC000095462697 436495379 /nfs/dbraw/zinc/49/53/79/436495379.db2.gz TUUHRJGXCFEFKJ-UHFFFAOYSA-N 2 2 349.460 0.743 50 0 ECAALP COc1cccc(C[NH+]2CCC2)c1OC[C@H](O)C[NH+]1CCOCC1 ZINC000095499060 436496260 /nfs/dbraw/zinc/49/62/60/436496260.db2.gz QODOQKHTFYKIFU-MRXNPFEDSA-N 2 2 336.432 0.973 50 0 ECAALP COCCn1cc[nH+]c1[C@@H]1CCCN(c2cc3nncn3c(N)[nH+]2)C1 ZINC000095511788 436497392 /nfs/dbraw/zinc/49/73/92/436497392.db2.gz RNTJOISQAQBMLT-GFCCVEGCSA-N 2 2 342.407 0.933 50 0 ECAALP CCn1cc(C[NH+]2CCN(C(=O)[C@@H]3CCC[NH2+]C3)CC2)ccc1=O ZINC000065285883 436653875 /nfs/dbraw/zinc/65/38/75/436653875.db2.gz QFGQBISROWTLJD-MRXNPFEDSA-N 2 2 332.448 0.512 50 0 ECAALP O=C([C@@H]1CCC[NH2+]1)N1CC[NH+](Cc2ccc(=O)n(CC3CC3)c2)CC1 ZINC000065285943 436654094 /nfs/dbraw/zinc/65/40/94/436654094.db2.gz JAPIFCKYVVQAQC-KRWDZBQOSA-N 2 2 344.459 0.655 50 0 ECAALP CC(C)CC(=O)N1CCN(c2cc(C3CC([NH3+])C3)[nH+]c(N)n2)CC1 ZINC000220226262 436698709 /nfs/dbraw/zinc/69/87/09/436698709.db2.gz AIQKTSZGIVEOTM-UHFFFAOYSA-N 2 2 332.452 0.958 50 0 ECAALP C[NH+]1CCN(S(=O)(=O)N2CC[NH+](CCCCCF)CC2)CC1 ZINC000225465864 436710426 /nfs/dbraw/zinc/71/04/26/436710426.db2.gz ATWLBPFHHIJDBX-UHFFFAOYSA-N 2 2 336.477 0.236 50 0 ECAALP C[NH+]1CCN(C(=O)[C@H]2CCCN2C(=O)[C@H]([NH3+])c2ccccc2)CC1 ZINC000237199278 436727804 /nfs/dbraw/zinc/72/78/04/436727804.db2.gz BXCQOUOYIOQDMR-HZPDHXFCSA-N 2 2 330.432 0.451 50 0 ECAALP CCn1cc[nH+]c1CN1CC[N@H+](C[C@@H](O)Cn2cccn2)C[C@H]1C ZINC000252474598 436831596 /nfs/dbraw/zinc/83/15/96/436831596.db2.gz ICTYDDKPZFCCER-HZPDHXFCSA-N 2 2 332.452 0.667 50 0 ECAALP CCn1cc[nH+]c1CN1CC[N@@H+](C[C@@H](O)Cn2cccn2)C[C@H]1C ZINC000252474598 436831598 /nfs/dbraw/zinc/83/15/98/436831598.db2.gz ICTYDDKPZFCCER-HZPDHXFCSA-N 2 2 332.452 0.667 50 0 ECAALP C[NH+]1CCN(C(=O)CC[N@@H+]2CCC[C@@H]([NH+]3CCOCC3)CC2)CC1 ZINC000408519097 438581937 /nfs/dbraw/zinc/58/19/37/438581937.db2.gz ZLPFWOWCLYHFCN-QGZVFWFLSA-N 3 2 338.496 0.337 50 0 ECAALP C[NH+]1CCN(C(=O)CC[N@H+]2CCC[C@@H]([NH+]3CCOCC3)CC2)CC1 ZINC000408519097 438581939 /nfs/dbraw/zinc/58/19/39/438581939.db2.gz ZLPFWOWCLYHFCN-QGZVFWFLSA-N 3 2 338.496 0.337 50 0 ECAALP O=C(NCc1ccn2cc[nH+]c2c1)N1CC[C@@H]([NH+]2CCOCC2)C1 ZINC000177755962 545875182 /nfs/dbraw/zinc/87/51/82/545875182.db2.gz WOBDWBVZEZUSLI-OAHLLOKOSA-N 2 2 329.404 0.950 50 0 ECAALP Cc1cc(N2CCN(C(=O)[C@@H]([NH3+])Cc3c[nH+]c[nH]3)CC2)cc(C)[nH+]1 ZINC000082139265 612323209 /nfs/dbraw/zinc/32/32/09/612323209.db2.gz PWVJWIOKWPGRNH-INIZCTEOSA-N 3 2 328.420 0.640 50 0 ECAALP O=C(NCCc1c[nH+]c2ccccn12)[C@H]1CC2(C[NH2+]1)CC[NH2+]CC2 ZINC000072128243 216019492 /nfs/dbraw/zinc/01/94/92/216019492.db2.gz HGRYFKYETQJMIW-OAHLLOKOSA-N 3 2 327.432 0.725 50 0 ECAALP [NH3+]C1(C(=O)N2CC[NH+]([C@@H]3CCc4ccccc4C3)CC2)CC[NH2+]CC1 ZINC000072410161 216202914 /nfs/dbraw/zinc/20/29/14/216202914.db2.gz UKCDIGLGVCNFAJ-GOSISDBHSA-N 3 2 342.487 0.769 50 0 ECAALP C[NH+](C)CCn1cc[nH+]c1C1CCN(C(=O)[C@@H]2CCC(=O)NC2)CC1 ZINC000091987155 218100026 /nfs/dbraw/zinc/10/00/26/218100026.db2.gz KTMKHVDPSYWOSX-OAHLLOKOSA-N 2 2 347.463 0.677 50 0 ECAALP Cc1nc(C[N@@H+]2CC[C@](O)(C[NH+]3CCOCC3)C(C)(C)C2)n(C)n1 ZINC000092028591 218105432 /nfs/dbraw/zinc/10/54/32/218105432.db2.gz BLDUBXVIXWXHRS-KRWDZBQOSA-N 2 2 337.468 0.419 50 0 ECAALP Cc1nc(C[N@H+]2CC[C@](O)(C[NH+]3CCOCC3)C(C)(C)C2)n(C)n1 ZINC000092028591 218105434 /nfs/dbraw/zinc/10/54/34/218105434.db2.gz BLDUBXVIXWXHRS-KRWDZBQOSA-N 2 2 337.468 0.419 50 0 ECAALP Cn1c(C[NH+]2CCCCC2)nnc1[C@H]1CCCN(C(=O)CC[NH3+])C1 ZINC000077376971 436233674 /nfs/dbraw/zinc/23/36/74/436233674.db2.gz OUKVBSXWVFJOHC-AWEZNQCLSA-N 2 2 334.468 0.856 50 0 ECAALP CC[C@H](NC(=O)c1cn(CCN2CC[NH2+]CC2)nn1)c1[nH]cc(C)[nH+]1 ZINC000077517902 436240935 /nfs/dbraw/zinc/24/09/35/436240935.db2.gz TVDHOSNPQYOKGP-ZDUSSCGKSA-N 2 2 346.439 0.096 50 0 ECAALP CN(C)c1[nH+]cccc1CNC(=O)NC[C@H](O)C[NH+]1CCCCC1 ZINC000044954775 436356501 /nfs/dbraw/zinc/35/65/01/436356501.db2.gz HBORZGSGBWWMSX-HNNXBMFYSA-N 2 2 335.452 0.794 50 0 ECAALP Cc1ccccc1[C@@H](C(=O)NC1CC[NH+](CC(N)=O)CC1)[NH+](C)C ZINC000095526780 436500272 /nfs/dbraw/zinc/50/02/72/436500272.db2.gz IRIXPUMRRGUVJB-KRWDZBQOSA-N 2 2 332.448 0.664 50 0 ECAALP Cc1cccnc1C[NH+]1CCN(C(=O)[C@@]23C[NH2+]C[C@@H]2C[N@@H+](C)C3)CC1 ZINC000065383093 436655803 /nfs/dbraw/zinc/65/58/03/436655803.db2.gz PRARCENEBMVIQM-VQIMIIECSA-N 3 2 343.475 0.185 50 0 ECAALP Cc1cccnc1C[NH+]1CCN(C(=O)[C@@]23C[NH2+]C[C@@H]2C[N@H+](C)C3)CC1 ZINC000065383093 436655808 /nfs/dbraw/zinc/65/58/08/436655808.db2.gz PRARCENEBMVIQM-VQIMIIECSA-N 3 2 343.475 0.185 50 0 ECAALP CC[NH+]1CCC(CNC(=O)N(C)Cc2nc(C)no2)([NH+](C)C)CC1 ZINC000534630557 439531336 /nfs/dbraw/zinc/53/13/36/439531336.db2.gz PMUYOXDDEFCTRI-UHFFFAOYSA-N 2 2 338.456 0.936 50 0 ECAALP C[C@H](C(=O)N1CCC(N2CC[NH+](CCO)CC2)CC1)[NH+]1CCCC1 ZINC000584898200 439626192 /nfs/dbraw/zinc/62/61/92/439626192.db2.gz WZHUYVDTXQBMTB-MRXNPFEDSA-N 2 2 338.496 0.072 50 0 ECAALP COCC[NH+]1CCC([N@@H+]2CCC[C@@H](C(=O)N3CCOCC3)C2)CC1 ZINC000082120491 545705744 /nfs/dbraw/zinc/70/57/44/545705744.db2.gz CHOJBNKVGGCLLK-MRXNPFEDSA-N 2 2 339.480 0.668 50 0 ECAALP COCC[NH+]1CCC([N@H+]2CCC[C@@H](C(=O)N3CCOCC3)C2)CC1 ZINC000082120491 545705747 /nfs/dbraw/zinc/70/57/47/545705747.db2.gz CHOJBNKVGGCLLK-MRXNPFEDSA-N 2 2 339.480 0.668 50 0 ECAALP O=C(N[C@H]([C@H]1C[C@H](O)C1)C1CC[NH2+]CC1)C1(Cn2cc[nH+]c2)CC1 ZINC000244758158 545936027 /nfs/dbraw/zinc/93/60/27/545936027.db2.gz OTGDUKNAJJVTDZ-JYJNAYRXSA-N 2 2 332.448 0.919 50 0 ECAALP CN1C[C@@H](C[NH+](C)C)[C@H](NC(=O)c2ccc(Cn3cc[nH+]c3)o2)C1 ZINC000169790645 609746923 /nfs/dbraw/zinc/74/69/23/609746923.db2.gz IZMCKHVRVOZXPK-UKRRQHHQSA-N 2 2 331.420 0.746 50 0 ECAALP COc1cc2c(cc1C[N@@H+]1C[C@H](O)[C@@H](N3CC[NH+](C)CC3)C1)OCO2 ZINC000067587545 215164692 /nfs/dbraw/zinc/16/46/92/215164692.db2.gz PPSMGFRFBXNKAE-GJZGRUSLSA-N 2 2 349.431 0.216 50 0 ECAALP COc1cc2c(cc1C[N@H+]1C[C@H](O)[C@@H](N3CC[NH+](C)CC3)C1)OCO2 ZINC000067587545 215164693 /nfs/dbraw/zinc/16/46/93/215164693.db2.gz PPSMGFRFBXNKAE-GJZGRUSLSA-N 2 2 349.431 0.216 50 0 ECAALP CCc1[nH+]c(C)ccc1OCC(=O)N1CC[NH2+]C[C@@H]1C(=O)NC1CC1 ZINC000072164879 216054658 /nfs/dbraw/zinc/05/46/58/216054658.db2.gz KLAACIGJYMACNE-OAHLLOKOSA-N 2 2 346.431 0.410 50 0 ECAALP CS(=O)(=O)c1cnc(NCc2[nH]cc[nH+]2)nc1[C@@H]1CCC[NH2+]C1 ZINC000072431922 216224879 /nfs/dbraw/zinc/22/48/79/216224879.db2.gz ZUZQPXHFSFRAOP-SNVBAGLBSA-N 2 2 336.421 0.682 50 0 ECAALP CNc1nc(N2CC[N@H+](C)[C@]3(C2)CCNC(=O)CC3)[nH+]c2c1CCC2 ZINC000091595920 218029291 /nfs/dbraw/zinc/02/92/91/218029291.db2.gz BYOVJLRMUPQCIT-SFHVURJKSA-N 2 2 344.463 0.798 50 0 ECAALP CNc1nc(N2CC[N@@H+](C)[C@]3(C2)CCNC(=O)CC3)[nH+]c2c1CCC2 ZINC000091595920 218029293 /nfs/dbraw/zinc/02/92/93/218029293.db2.gz BYOVJLRMUPQCIT-SFHVURJKSA-N 2 2 344.463 0.798 50 0 ECAALP Cc1cc(N2CC[C@H]([NH+]3CCN(C)CC3)[C@H](CCCO)C2)nc[nH+]1 ZINC000091664560 218043528 /nfs/dbraw/zinc/04/35/28/218043528.db2.gz YUORFHZQRQXIDB-SJORKVTESA-N 2 2 333.480 1.000 50 0 ECAALP C[N@H+](CC(=O)N1CCC2(CC[NH2+]C[C@@H]2CO)CC1)Cc1ccncc1 ZINC000097446970 219025484 /nfs/dbraw/zinc/02/54/84/219025484.db2.gz XEYGJZVZVIVTEO-QGZVFWFLSA-N 2 2 346.475 0.724 50 0 ECAALP C[N@@H+](CC(=O)N1CCC2(CC[NH2+]C[C@@H]2CO)CC1)Cc1ccncc1 ZINC000097446970 219025487 /nfs/dbraw/zinc/02/54/87/219025487.db2.gz XEYGJZVZVIVTEO-QGZVFWFLSA-N 2 2 346.475 0.724 50 0 ECAALP NS(=O)(=O)c1ccccc1N1CC[NH+](CCn2cc[nH+]c2)CC1 ZINC000190297527 437618976 /nfs/dbraw/zinc/61/89/76/437618976.db2.gz TZAFQRORGRGVAK-UHFFFAOYSA-N 2 2 335.433 0.353 50 0 ECAALP Cn1c(C[NH+]2CCCCC2)nnc1[C@@H]1CCC[N@@H+](C(CO)CO)C1 ZINC000072475955 294152833 /nfs/dbraw/zinc/15/28/33/294152833.db2.gz MGXMDWJFSQPIRA-CQSZACIVSA-N 2 2 337.468 0.334 50 0 ECAALP Cn1c(C[NH+]2CCCCC2)nnc1[C@@H]1CCC[N@H+](C(CO)CO)C1 ZINC000072475955 294152836 /nfs/dbraw/zinc/15/28/36/294152836.db2.gz MGXMDWJFSQPIRA-CQSZACIVSA-N 2 2 337.468 0.334 50 0 ECAALP CC1CC[NH+](Cc2nnnn2CC(=O)N2CC[C@H]([NH+](C)C)C2)CC1 ZINC000014975525 436075766 /nfs/dbraw/zinc/07/57/66/436075766.db2.gz OJBXCBZIOZDSRV-AWEZNQCLSA-N 2 2 335.456 0.068 50 0 ECAALP CC1=CCN(c2nc(N3CC[NH2+][C@H]4CS(=O)(=O)C[C@H]43)cc[nH+]2)CC1 ZINC000077342233 436233192 /nfs/dbraw/zinc/23/31/92/436233192.db2.gz KCLQFRVVWTWHQZ-UONOGXRCSA-N 2 2 349.460 0.208 50 0 ECAALP O=C(NCc1cc2n(n1)CC[NH2+]C2)c1cnc(C[NH+]2CCCC2)s1 ZINC000082108577 436361746 /nfs/dbraw/zinc/36/17/46/436361746.db2.gz FJNGQZAXCBSVHJ-UHFFFAOYSA-N 2 2 346.460 0.969 50 0 ECAALP COCCn1cc[nH+]c1[C@H]1CCC[N@H+](CC(=O)N2CCOCC2)C1 ZINC000091643550 436456250 /nfs/dbraw/zinc/45/62/50/436456250.db2.gz IPJAKGDDXQSEMH-HNNXBMFYSA-N 2 2 336.436 0.568 50 0 ECAALP COCCn1cc[nH+]c1[C@H]1CCC[N@@H+](CC(=O)N2CCOCC2)C1 ZINC000091643550 436456251 /nfs/dbraw/zinc/45/62/51/436456251.db2.gz IPJAKGDDXQSEMH-HNNXBMFYSA-N 2 2 336.436 0.568 50 0 ECAALP C[C@H](C1CCN(c2cc(N3CC[NH+](C)CC3)nc(N)[nH+]2)CC1)[NH+](C)C ZINC000096162301 436517309 /nfs/dbraw/zinc/51/73/09/436517309.db2.gz HWQQWGRMFVJXQC-CQSZACIVSA-N 3 2 347.511 0.977 50 0 ECAALP O=C(C[N@@H+]1CC[C@@H](CNc2cccc[nH+]2)C1)N[C@@H]1CCCCNC1=O ZINC000097200693 436542670 /nfs/dbraw/zinc/54/26/70/436542670.db2.gz KQEWKXXVRSLBNF-LSDHHAIUSA-N 2 2 345.447 0.600 50 0 ECAALP O=C(C[N@H+]1CC[C@@H](CNc2cccc[nH+]2)C1)N[C@@H]1CCCCNC1=O ZINC000097200693 436542674 /nfs/dbraw/zinc/54/26/74/436542674.db2.gz KQEWKXXVRSLBNF-LSDHHAIUSA-N 2 2 345.447 0.600 50 0 ECAALP O=C1C[C@@H]([NH2+]Cc2cnn3ccccc23)CN1CC[NH+]1CCOCC1 ZINC000172697076 437025610 /nfs/dbraw/zinc/02/56/10/437025610.db2.gz QFVLTIQSPHTFHX-MRXNPFEDSA-N 2 2 343.431 0.357 50 0 ECAALP C[N@@H+]1CCN(c2cc([C@H]3CCOC3)[nH+]c(NCCO)n2)CC1(C)C ZINC000426546211 438066806 /nfs/dbraw/zinc/06/68/06/438066806.db2.gz OEBMINLKFJQRCA-ZDUSSCGKSA-N 2 2 335.452 0.915 50 0 ECAALP C[N@H+]1CCN(c2cc([C@H]3CCOC3)[nH+]c(NCCO)n2)CC1(C)C ZINC000426546211 438066811 /nfs/dbraw/zinc/06/68/11/438066811.db2.gz OEBMINLKFJQRCA-ZDUSSCGKSA-N 2 2 335.452 0.915 50 0 ECAALP C[N@@H+]1CC[C@@](C)(CNC(=O)c2cc(C[NH+]3CCC(O)CC3)on2)C1 ZINC000067696912 215189667 /nfs/dbraw/zinc/18/96/67/215189667.db2.gz UAFFOTIBCLYDAI-KRWDZBQOSA-N 2 2 336.436 0.703 50 0 ECAALP C[N@H+]1CC[C@@](C)(CNC(=O)c2cc(C[NH+]3CCC(O)CC3)on2)C1 ZINC000067696912 215189669 /nfs/dbraw/zinc/18/96/69/215189669.db2.gz UAFFOTIBCLYDAI-KRWDZBQOSA-N 2 2 336.436 0.703 50 0 ECAALP C[C@H](Cn1cccn1)[NH2+]CC(=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000069348577 215381686 /nfs/dbraw/zinc/38/16/86/215381686.db2.gz RXXIZGZXVULYDD-OAHLLOKOSA-N 2 2 328.420 0.605 50 0 ECAALP C[N@@H+]1CCCn2nc(CN3CC[NH+](CCn4cc[nH+]c4)CC3)cc2C1 ZINC000072142190 216027457 /nfs/dbraw/zinc/02/74/57/216027457.db2.gz LYRRGSWRPPTUDX-UHFFFAOYSA-N 3 2 343.479 0.733 50 0 ECAALP C[N@H+]1CCCn2nc(CN3CC[NH+](CCn4cc[nH+]c4)CC3)cc2C1 ZINC000072142190 216027459 /nfs/dbraw/zinc/02/74/59/216027459.db2.gz LYRRGSWRPPTUDX-UHFFFAOYSA-N 3 2 343.479 0.733 50 0 ECAALP C[N@@H+]1CCC[C@@H](C[NH+]2CCN(Cc3cc4n(n3)CCC[NH2+]C4)CC2)C1 ZINC000072146762 216033762 /nfs/dbraw/zinc/03/37/62/216033762.db2.gz NKCCEMDDSSWCNZ-QGZVFWFLSA-N 3 2 346.523 0.836 50 0 ECAALP C[N@H+]1CCC[C@@H](C[NH+]2CCN(Cc3cc4n(n3)CCC[NH2+]C4)CC2)C1 ZINC000072146762 216033765 /nfs/dbraw/zinc/03/37/65/216033765.db2.gz NKCCEMDDSSWCNZ-QGZVFWFLSA-N 3 2 346.523 0.836 50 0 ECAALP O=C([C@H]1CCC[N@H+](Cc2cc3n(n2)CC[NH2+]C3)C1)N1CCOCC1 ZINC000072148409 216034871 /nfs/dbraw/zinc/03/48/71/216034871.db2.gz HHWQBTOQFIHVRT-AWEZNQCLSA-N 2 2 333.436 0.057 50 0 ECAALP O=C([C@H]1CCC[N@@H+](Cc2cc3n(n2)CC[NH2+]C3)C1)N1CCOCC1 ZINC000072148409 216034874 /nfs/dbraw/zinc/03/48/74/216034874.db2.gz HHWQBTOQFIHVRT-AWEZNQCLSA-N 2 2 333.436 0.057 50 0 ECAALP CCc1[nH+]ccn1CCC(=O)N1CC[NH2+]C[C@H]1C(=O)N1CCCC1 ZINC000072149087 216037260 /nfs/dbraw/zinc/03/72/60/216037260.db2.gz PJKMVOAIVFKGES-AWEZNQCLSA-N 2 2 333.436 0.258 50 0 ECAALP C[NH+](C)C[C@]1(O)CCN(C(=O)C[N@@H+]2CCOc3ccccc3C2)C1 ZINC000072167069 216057143 /nfs/dbraw/zinc/05/71/43/216057143.db2.gz LXHJPSLLVGOSOZ-GOSISDBHSA-N 2 2 333.432 0.406 50 0 ECAALP C[NH+](C)C[C@]1(O)CCN(C(=O)C[N@H+]2CCOc3ccccc3C2)C1 ZINC000072167069 216057146 /nfs/dbraw/zinc/05/71/46/216057146.db2.gz LXHJPSLLVGOSOZ-GOSISDBHSA-N 2 2 333.432 0.406 50 0 ECAALP Cn1c(CN2CCOCC2)nnc1[C@H]1CCC[N@H+](CC(C)(C)[NH3+])C1 ZINC000072412331 216205447 /nfs/dbraw/zinc/20/54/47/216205447.db2.gz CJMYLFMVXXWDBK-AWEZNQCLSA-N 2 2 336.484 0.564 50 0 ECAALP Cn1c(CN2CCOCC2)nnc1[C@H]1CCC[N@@H+](CC(C)(C)[NH3+])C1 ZINC000072412331 216205449 /nfs/dbraw/zinc/20/54/49/216205449.db2.gz CJMYLFMVXXWDBK-AWEZNQCLSA-N 2 2 336.484 0.564 50 0 ECAALP CCc1ccc(NC(=O)[C@@H]2CC(=O)NC(N3CC[NH+](C)CC3)=[NH+]2)cc1 ZINC000019938237 212087053 /nfs/dbraw/zinc/08/70/53/212087053.db2.gz YBFATFBVQUUXIG-HNNXBMFYSA-N 2 2 343.431 0.679 50 0 ECAALP O=C(Nc1ccn2cc[nH+]c2c1)N1CCC[C@H](N2CC[NH2+]CC2=O)C1 ZINC000333384140 297130155 /nfs/dbraw/zinc/13/01/55/297130155.db2.gz WNWFHAYCBYRUDK-AWEZNQCLSA-N 2 2 342.403 0.762 50 0 ECAALP CC[NH+]1CCN(C(=O)[C@H](C)[NH2+]C[C@@H]2CCCN2c2cccnn2)CC1 ZINC000072276702 436040434 /nfs/dbraw/zinc/04/04/34/436040434.db2.gz OAZPWNYNSTYAKG-HOTGVXAUSA-N 2 2 346.479 0.588 50 0 ECAALP CC(=O)c1cc(C(=O)N[C@H]2CCC[N@@H+](C3CC[NH+](C)CC3)C2)[nH]n1 ZINC000020540648 436110344 /nfs/dbraw/zinc/11/03/44/436110344.db2.gz DNJATBIUNVUERG-ZDUSSCGKSA-N 2 2 333.436 0.901 50 0 ECAALP CC(=O)c1cc(C(=O)N[C@H]2CCC[N@H+](C3CC[NH+](C)CC3)C2)[nH]n1 ZINC000020540648 436110352 /nfs/dbraw/zinc/11/03/52/436110352.db2.gz DNJATBIUNVUERG-ZDUSSCGKSA-N 2 2 333.436 0.901 50 0 ECAALP CCC[NH+]1CCC(CC(=O)N2CCNC(=O)[C@H]2Cc2c[nH+]c[nH]2)CC1 ZINC000095500081 436495461 /nfs/dbraw/zinc/49/54/61/436495461.db2.gz YKTIBOSPSGCZLC-MRXNPFEDSA-N 2 2 347.463 0.791 50 0 ECAALP CCC[NH+]1CCC(CC(=O)N2CCNC(=O)[C@H]2Cc2c[nH]c[nH+]2)CC1 ZINC000095500081 436495466 /nfs/dbraw/zinc/49/54/66/436495466.db2.gz YKTIBOSPSGCZLC-MRXNPFEDSA-N 2 2 347.463 0.791 50 0 ECAALP COc1cc(C[NH+]2CCC2)ccc1OC[C@@H](O)C[NH+]1CCOCC1 ZINC000095516838 436497547 /nfs/dbraw/zinc/49/75/47/436497547.db2.gz FGUOITDRFDMTEC-INIZCTEOSA-N 2 2 336.432 0.973 50 0 ECAALP Cc1cccc(NC[C@@H]2CC[N@H+](CC(=O)N3CCNC(=O)C3)C2)[nH+]1 ZINC000097200887 436541680 /nfs/dbraw/zinc/54/16/80/436541680.db2.gz NUYIZWDKMFZFOQ-AWEZNQCLSA-N 2 2 331.420 0.082 50 0 ECAALP Cc1cccc(NC[C@@H]2CC[N@@H+](CC(=O)N3CCNC(=O)C3)C2)[nH+]1 ZINC000097200887 436541684 /nfs/dbraw/zinc/54/16/84/436541684.db2.gz NUYIZWDKMFZFOQ-AWEZNQCLSA-N 2 2 331.420 0.082 50 0 ECAALP Cc1[nH+]ccn1CCC(=O)NCC[NH+]1CCN(c2ncccn2)CC1 ZINC000220350905 436698994 /nfs/dbraw/zinc/69/89/94/436698994.db2.gz SGNHQPPZTLTMAV-UHFFFAOYSA-N 2 2 343.435 0.310 50 0 ECAALP O=C([C@H]1Cc2ccccc2C[NH2+]1)N1CC[C@H](C[NH+]2CCOCC2)C1 ZINC000238031341 436753783 /nfs/dbraw/zinc/75/37/83/436753783.db2.gz SUDIVBXQMIAKKB-CRAIPNDOSA-N 2 2 329.444 0.882 50 0 ECAALP CC[C@H](C)[C@H]([NH3+])C(=O)N1CC[NH+]([C@H](C)C(=O)N2CCCCC2)CC1 ZINC000252585731 436837754 /nfs/dbraw/zinc/83/77/54/436837754.db2.gz KRCQRYWXWHWDHA-XHSDSOJGSA-N 2 2 338.496 0.905 50 0 ECAALP OC1CN(c2nc(NCCCn3cc[nH+]c3)cc([C@H]3CCOC3)[nH+]2)C1 ZINC000426701507 438069880 /nfs/dbraw/zinc/06/98/80/438069880.db2.gz XOQBXFNXUUTLMU-ZDUSSCGKSA-N 2 2 344.419 0.860 50 0 ECAALP OC1CN(c2nc(NCCCn3cc[nH+]c3)cc([C@@H]3CCOC3)[nH+]2)C1 ZINC000426701506 438071699 /nfs/dbraw/zinc/07/16/99/438071699.db2.gz XOQBXFNXUUTLMU-CYBMUJFWSA-N 2 2 344.419 0.860 50 0 ECAALP CCOC(=O)[C@@H]1CCC[N@@H+]([C@@H](C)C(=O)N2CC[NH+](CC)CC2)C1 ZINC000178580077 527843902 /nfs/dbraw/zinc/84/39/02/527843902.db2.gz DIVBUGJSUFKWEY-LSDHHAIUSA-N 2 2 325.453 0.814 50 0 ECAALP CCOC(=O)[C@@H]1CCC[N@H+]([C@@H](C)C(=O)N2CC[NH+](CC)CC2)C1 ZINC000178580077 527843906 /nfs/dbraw/zinc/84/39/06/527843906.db2.gz DIVBUGJSUFKWEY-LSDHHAIUSA-N 2 2 325.453 0.814 50 0 ECAALP C[NH+]1CCN([C@@H]2CCN(C(=O)C[NH+]3CCCCCC3)C[C@H]2O)CC1 ZINC000019739851 740125349 /nfs/dbraw/zinc/12/53/49/740125349.db2.gz PMFGPTXKYJRLTO-IAGOWNOFSA-N 2 2 338.496 0.072 50 0 ECAALP C[NH+]1CCN(c2c(NC3CC(C)(C)[NH2+]C(C)(C)C3)c(=O)c2=O)CC1 ZINC000101678464 219154826 /nfs/dbraw/zinc/15/48/26/219154826.db2.gz AEWXLWCZVPBICY-UHFFFAOYSA-N 2 2 334.464 0.756 50 0 ECAALP COCCn1c[nH+]cc1CNc1nc(N(C)C)nc2c1CC[NH2+]C2 ZINC000067883531 215241064 /nfs/dbraw/zinc/24/10/64/215241064.db2.gz RNXATJAXNZOWNY-UHFFFAOYSA-N 2 2 331.424 0.643 50 0 ECAALP Nc1nc(NCCS(=O)(=O)N2CCCC2)cc([C@H]2C[C@H]([NH3+])C2)[nH+]1 ZINC000244678597 295368914 /nfs/dbraw/zinc/36/89/14/295368914.db2.gz IGMBYHOAWRZLEU-XYPYZODXSA-N 2 2 340.453 0.101 50 0 ECAALP COc1cc2c(cc1C[NH2+]CC(=O)N1CC[NH+](C)CC1)O[C@@H](C)C2 ZINC000071837121 436016766 /nfs/dbraw/zinc/01/67/66/436016766.db2.gz RERTVXZSVBWIDK-ZDUSSCGKSA-N 2 2 333.432 0.882 50 0 ECAALP Cn1c(CN2CCOCC2)nnc1C1CC[NH+](CC(C)(C)[NH3+])CC1 ZINC000077323433 436233899 /nfs/dbraw/zinc/23/38/99/436233899.db2.gz CJHSUMRCHQOTSU-UHFFFAOYSA-N 2 2 336.484 0.564 50 0 ECAALP [NH3+][C@@H]1CC[N@H+](Cc2ccc(OCC(=O)N3CCCC3)cc2)C[C@H]1O ZINC000082120106 436362404 /nfs/dbraw/zinc/36/24/04/436362404.db2.gz BNBOMBZPKHEZGS-IAGOWNOFSA-N 2 2 333.432 0.582 50 0 ECAALP [NH3+][C@@H]1CC[N@@H+](Cc2ccc(OCC(=O)N3CCCC3)cc2)C[C@H]1O ZINC000082120106 436362408 /nfs/dbraw/zinc/36/24/08/436362408.db2.gz BNBOMBZPKHEZGS-IAGOWNOFSA-N 2 2 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Cn1c(C[N@@H+](C)CCO)nnc1C1CC[NH+](C2CC[NH2+]CC2)CC1 ZINC000077375013 436234308 /nfs/dbraw/zinc/23/43/08/436234308.db2.gz FJBHQDDLWUNGDN-UHFFFAOYSA-N 3 2 336.484 0.171 50 0 ECAALP CN(Cc1[nH+]ccn1Cc1ccccc1)C[C@@]1(O)C[NH2+]CCOC1 ZINC000077287169 436230906 /nfs/dbraw/zinc/23/09/06/436230906.db2.gz RVLBKYYXKDEICN-SFHVURJKSA-N 2 2 330.432 0.714 50 0 ECAALP CN(Cc1cc(-c2cccnc2)no1)C(=O)[C@@H]([NH3+])Cc1c[nH+]c[nH]1 ZINC000091364402 436449348 /nfs/dbraw/zinc/44/93/48/436449348.db2.gz UNNAGMHHEGLARL-AWEZNQCLSA-N 2 2 326.360 0.988 50 0 ECAALP COCCc1noc(C[N@@H+]2CCC[C@@H](c3[nH+]ccn3CC(N)=O)C2)n1 ZINC000095523268 436500304 /nfs/dbraw/zinc/50/03/04/436500304.db2.gz HDWQZLKDYCGOSZ-GFCCVEGCSA-N 2 2 348.407 0.320 50 0 ECAALP COCCc1noc(C[N@H+]2CCC[C@@H](c3[nH+]ccn3CC(N)=O)C2)n1 ZINC000095523268 436500307 /nfs/dbraw/zinc/50/03/07/436500307.db2.gz HDWQZLKDYCGOSZ-GFCCVEGCSA-N 2 2 348.407 0.320 50 0 ECAALP COC(=O)c1ccc(CNC(=O)C[N@@H+]2CC[C@H](n3cc[nH+]c3)C2)o1 ZINC000065469813 436663487 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C[N@H+](CC(=O)N1CCC([NH+]2CCC[C@H](O)C2)CC1)Cc1cccnc1 ZINC000072167399 216058142 /nfs/dbraw/zinc/05/81/42/216058142.db2.gz GVJOOAGBQLLOAG-SFHVURJKSA-N 2 2 346.475 0.961 50 0 ECAALP C[N@@H+](CC(=O)N1CCC([NH+]2CCC[C@H](O)C2)CC1)Cc1cccnc1 ZINC000072167399 216058145 /nfs/dbraw/zinc/05/81/45/216058145.db2.gz GVJOOAGBQLLOAG-SFHVURJKSA-N 2 2 346.475 0.961 50 0 ECAALP C[NH+](CC(=O)N1CCC([N@@H+]2CCC[C@H](O)C2)CC1)Cc1cccnc1 ZINC000072167399 216058148 /nfs/dbraw/zinc/05/81/48/216058148.db2.gz GVJOOAGBQLLOAG-SFHVURJKSA-N 2 2 346.475 0.961 50 0 ECAALP C[NH+](CC(=O)N1CCC([N@H+]2CCC[C@H](O)C2)CC1)Cc1cccnc1 ZINC000072167399 216058149 /nfs/dbraw/zinc/05/81/49/216058149.db2.gz GVJOOAGBQLLOAG-SFHVURJKSA-N 2 2 346.475 0.961 50 0 ECAALP Cc1[nH+]cn(-c2cc(NCCNC(=O)[C@H]3CCCO3)[nH+]cn2)c1C ZINC000072442267 216235032 /nfs/dbraw/zinc/23/50/32/216235032.db2.gz OUKICOIGLJHKDQ-CYBMUJFWSA-N 2 2 330.392 0.986 50 0 ECAALP NC(=O)C[N@@H+]1CCC[C@@H](C(=O)N2CCC(Nc3cccc[nH+]3)CC2)C1 ZINC000091770366 218063409 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ZINC000072166233 216055437 /nfs/dbraw/zinc/05/54/37/216055437.db2.gz HASYXHJEYLFPBL-HNNXBMFYSA-N 2 2 347.463 0.765 50 0 ECAALP Cc1cc[nH+]c(NCCNC(=O)C[C@H]2C(=O)NCC[N@@H+]2CC(C)C)c1 ZINC000072166233 216055440 /nfs/dbraw/zinc/05/54/40/216055440.db2.gz HASYXHJEYLFPBL-HNNXBMFYSA-N 2 2 347.463 0.765 50 0 ECAALP CCn1cc[nH+]c1CN1CC[N@H+](C[C@@H](O)Cn2cccn2)C[C@@H]1C ZINC000229527298 242170958 /nfs/dbraw/zinc/17/09/58/242170958.db2.gz ICTYDDKPZFCCER-JKSUJKDBSA-N 2 2 332.452 0.667 50 0 ECAALP CCn1cc[nH+]c1CN1CC[N@@H+](C[C@@H](O)Cn2cccn2)C[C@@H]1C ZINC000229527298 242170967 /nfs/dbraw/zinc/17/09/67/242170967.db2.gz ICTYDDKPZFCCER-JKSUJKDBSA-N 2 2 332.452 0.667 50 0 ECAALP COCCn1c(CN(C)Cc2[nH]cc(C)[nH+]2)nnc1[C@H]1C[C@@H]([NH3+])C1 ZINC000244758088 243076327 /nfs/dbraw/zinc/07/63/27/243076327.db2.gz OSDLTDDOVKBGKJ-BETUJISGSA-N 2 2 333.440 0.793 50 0 ECAALP COc1cc(C[NH2+]CCC[NH+]2CCOCC2)ccc1OCC(N)=O ZINC000020051608 212098806 /nfs/dbraw/zinc/09/88/06/212098806.db2.gz HACKBHUSKMEAQR-UHFFFAOYSA-N 2 2 337.420 0.371 50 0 ECAALP C[NH+](C)CCn1cc[nH+]c1C1CCN(C(=O)C2(C(N)=O)CC2)CC1 ZINC000091997110 218101323 /nfs/dbraw/zinc/10/13/23/218101323.db2.gz JQMDPVMOMPZEFN-UHFFFAOYSA-N 2 2 333.436 0.416 50 0 ECAALP COCC[NH+]1CCC(C[N@@H+]2CCO[C@]3(C2)C[NH2+]CCOC3)CC1 ZINC000072149894 285008935 /nfs/dbraw/zinc/00/89/35/285008935.db2.gz YWAKOEZURCKWEI-KRWDZBQOSA-N 3 2 327.469 0.036 50 0 ECAALP COCC[NH+]1CCC(C[N@H+]2CCO[C@]3(C2)C[NH2+]CCOC3)CC1 ZINC000072149894 285008936 /nfs/dbraw/zinc/00/89/36/285008936.db2.gz YWAKOEZURCKWEI-KRWDZBQOSA-N 3 2 327.469 0.036 50 0 ECAALP C[C@@H](C(=O)NCCC[NH+]1CCN(c2ncccn2)CC1)n1cc[nH+]c1 ZINC000051084220 132179804 /nfs/dbraw/zinc/17/98/04/132179804.db2.gz YXPRRCVSMXOTMP-HNNXBMFYSA-N 2 2 343.435 0.563 50 0 ECAALP COCCN(C)S(=O)(=O)[C@@H]1CCC[N@H+](CCCn2cc[nH+]c2)C1 ZINC000190367803 165020760 /nfs/dbraw/zinc/02/07/60/165020760.db2.gz GXQIZKSQFREMBV-OAHLLOKOSA-N 2 2 344.481 0.646 50 0 ECAALP COCCN(C)S(=O)(=O)[C@@H]1CCC[N@@H+](CCCn2cc[nH+]c2)C1 ZINC000190367803 165020764 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ZINC000864094253 590055623 /nfs/dbraw/zinc/05/56/23/590055623.db2.gz MZCNGJZQKVYKRC-OAHLLOKOSA-N 2 2 327.450 0.328 50 0 ECAALP Cc1[nH+]ccn1CC1(CNC(=O)[C@H]2CCC[N@H+](CC(N)=O)C2)CC1 ZINC000055200051 214288932 /nfs/dbraw/zinc/28/89/32/214288932.db2.gz FVLLSJGKMSRUQU-AWEZNQCLSA-N 2 2 333.436 0.285 50 0 ECAALP Cc1[nH+]ccn1CC1(CNC(=O)[C@H]2CCC[N@@H+](CC(N)=O)C2)CC1 ZINC000055200051 214288933 /nfs/dbraw/zinc/28/89/33/214288933.db2.gz FVLLSJGKMSRUQU-AWEZNQCLSA-N 2 2 333.436 0.285 50 0 ECAALP COc1ccc(-n2nc(C(=O)N3CC[NH+](C)CC3)c(=[NH2+])s2)cc1 ZINC000004395624 210187241 /nfs/dbraw/zinc/18/72/41/210187241.db2.gz RJYJLSXODCNWDA-UHFFFAOYSA-N 2 2 333.417 0.809 50 0 ECAALP O=C([C@@H]1CCCO1)N1CCC[N@H+](Cc2cc3n(n2)CCC[NH2+]C3)CC1 ZINC000072121609 216014305 /nfs/dbraw/zinc/01/43/05/216014305.db2.gz VDUWKIFJGWWFLA-KRWDZBQOSA-N 2 2 347.463 0.590 50 0 ECAALP O=C([C@@H]1CCCO1)N1CCC[N@@H+](Cc2cc3n(n2)CCC[NH2+]C3)CC1 ZINC000072121609 216014308 /nfs/dbraw/zinc/01/43/08/216014308.db2.gz VDUWKIFJGWWFLA-KRWDZBQOSA-N 2 2 347.463 0.590 50 0 ECAALP C[NH+](C)CCN1CC2(CCC1=O)CCN(c1cc(N)[nH+]c(N)n1)CC2 ZINC000095390151 218321905 /nfs/dbraw/zinc/32/19/05/218321905.db2.gz JQFVOSWVYCLSRS-UHFFFAOYSA-N 2 2 347.467 0.412 50 0 ECAALP C[NH+](C)CCN1CC2(CCC1=O)CCN(c1cc(N)nc(N)[nH+]1)CC2 ZINC000095390151 218321908 /nfs/dbraw/zinc/32/19/08/218321908.db2.gz JQFVOSWVYCLSRS-UHFFFAOYSA-N 2 2 347.467 0.412 50 0 ECAALP O=c1[nH]c2ccccc2n1C1CC[NH+](C[C@]2(O)C[NH2+]CCOC2)CC1 ZINC000077357545 296525453 /nfs/dbraw/zinc/52/54/53/296525453.db2.gz ANYXBISJSCONCP-GOSISDBHSA-N 2 2 346.431 0.317 50 0 ECAALP C[C@@H]1C[NH+](C[C@@H]2CCCN2S(=O)(=O)CC[NH+](C)C)C[C@@H](C)O1 ZINC000096008992 288192690 /nfs/dbraw/zinc/19/26/90/288192690.db2.gz VCCJTPDLBIAGIS-KFWWJZLASA-N 2 2 333.498 0.451 50 0 ECAALP CC(C)(CNC(=O)C[N@@H+]1CCC[C@@H]1Cn1cccn1)[NH+]1CCOCC1 ZINC000069813457 435967166 /nfs/dbraw/zinc/96/71/66/435967166.db2.gz UHRPIQVMDBSNID-MRXNPFEDSA-N 2 2 349.479 0.575 50 0 ECAALP CC(C)(CNC(=O)C[N@H+]1CCC[C@@H]1Cn1cccn1)[NH+]1CCOCC1 ZINC000069813457 435967177 /nfs/dbraw/zinc/96/71/77/435967177.db2.gz UHRPIQVMDBSNID-MRXNPFEDSA-N 2 2 349.479 0.575 50 0 ECAALP C[NH+]1CCN(C(=O)[C@@H]2C[N@H+](C/C=C/c3ccccc3)CCN2)CC1 ZINC000071747104 436010166 /nfs/dbraw/zinc/01/01/66/436010166.db2.gz KECDVTCOIYFZIN-MOTZXUDYSA-N 2 2 328.460 0.748 50 0 ECAALP C[NH+]1CCN(C(=O)[C@@H]2C[N@@H+](C/C=C/c3ccccc3)CCN2)CC1 ZINC000071747104 436010171 /nfs/dbraw/zinc/01/01/71/436010171.db2.gz KECDVTCOIYFZIN-MOTZXUDYSA-N 2 2 328.460 0.748 50 0 ECAALP C[NH+]1CCN(C(=O)[C@@H]2CN(C/C=C/c3ccccc3)CC[NH2+]2)CC1 ZINC000071747104 436010176 /nfs/dbraw/zinc/01/01/76/436010176.db2.gz KECDVTCOIYFZIN-MOTZXUDYSA-N 2 2 328.460 0.748 50 0 ECAALP S=C(NCCC[NH+]1CCOCC1)N1CCN(c2cccc[nH+]2)CC1 ZINC000007521429 436013023 /nfs/dbraw/zinc/01/30/23/436013023.db2.gz WETVHWNNEOLFSW-UHFFFAOYSA-N 2 2 349.504 0.800 50 0 ECAALP COCC(=O)NCc1cc2n(n1)CCC[N@H+](C[C@@H]1CCC[NH2+]C1)C2 ZINC000082138945 436364204 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/nfs/dbraw/zinc/07/38/16/436073816.db2.gz DRGYLYHCVCUSHA-UONOGXRCSA-N 2 2 345.428 0.225 50 0 ECAALP CN(Cc1[nH+]ccn1Cc1ccccc1)C[C@]1(O)C[NH2+]CCOC1 ZINC000077287168 436231113 /nfs/dbraw/zinc/23/11/13/436231113.db2.gz RVLBKYYXKDEICN-GOSISDBHSA-N 2 2 330.432 0.714 50 0 ECAALP C[C@@H](O)[C@H]([NH3+])C(=O)N1CCC(c2[nH+]ccn2Cc2ccccn2)CC1 ZINC000095508903 436497659 /nfs/dbraw/zinc/49/76/59/436497659.db2.gz SPRAOGHVWXQWEQ-CJNGLKHVSA-N 2 2 343.431 0.741 50 0 ECAALP O=C(C[NH+]1CCC(CC[NH+]2CCOCC2)CC1)Nc1nncs1 ZINC000058420255 436626552 /nfs/dbraw/zinc/62/65/52/436626552.db2.gz ILWLZCPFMQIMSF-UHFFFAOYSA-N 2 2 339.465 0.911 50 0 ECAALP CC(C)[N@@H+]1CCNC(=O)[C@@H]1CC(=O)N1CCC(Cn2cc[nH+]c2)CC1 ZINC000223410574 436706946 /nfs/dbraw/zinc/70/69/46/436706946.db2.gz MVHDJWNXWUQLNO-INIZCTEOSA-N 2 2 347.463 0.721 50 0 ECAALP CC(C)[N@H+]1CCNC(=O)[C@@H]1CC(=O)N1CCC(Cn2cc[nH+]c2)CC1 ZINC000223410574 436706950 /nfs/dbraw/zinc/70/69/50/436706950.db2.gz MVHDJWNXWUQLNO-INIZCTEOSA-N 2 2 347.463 0.721 50 0 ECAALP C[N@@H+]1CCN(Cc2ccc(OCC[NH+]3CCOCC3)cc2)C[C@H]1CO ZINC000225435165 436709447 /nfs/dbraw/zinc/70/94/47/436709447.db2.gz GHULRQYBMJDOMH-SFHVURJKSA-N 2 2 349.475 0.506 50 0 ECAALP C[N@H+]1CCN(Cc2ccc(OCC[NH+]3CCOCC3)cc2)C[C@H]1CO ZINC000225435165 436709452 /nfs/dbraw/zinc/70/94/52/436709452.db2.gz GHULRQYBMJDOMH-SFHVURJKSA-N 2 2 349.475 0.506 50 0 ECAALP Cn1ncc2c1nc(C[N@@H+]1CC[C@H](CNc3cccc[nH+]3)C1)[nH]c2=O ZINC000065523306 436667090 /nfs/dbraw/zinc/66/70/90/436667090.db2.gz UIFOHGPEUCTADD-GFCCVEGCSA-N 2 2 339.403 0.986 50 0 ECAALP Cn1ncc2c1nc(C[N@H+]1CC[C@H](CNc3cccc[nH+]3)C1)[nH]c2=O ZINC000065523306 436667093 /nfs/dbraw/zinc/66/70/93/436667093.db2.gz UIFOHGPEUCTADD-GFCCVEGCSA-N 2 2 339.403 0.986 50 0 ECAALP Cn1c(C[NH+]2CCC(Oc3ncccn3)CC2)nnc1[C@H]1C[C@H]([NH3+])C1 ZINC000240662443 436759359 /nfs/dbraw/zinc/75/93/59/436759359.db2.gz PLBOTHCLCMEVOX-JOCQHMNTSA-N 2 2 343.435 0.853 50 0 ECAALP O=C(Cn1ccc([C@@H]2CCC[NH2+]C2)n1)NCC1=CSC2=[NH+]CCN12 ZINC000426444522 438060256 /nfs/dbraw/zinc/06/02/56/438060256.db2.gz JKDIMXMZIGQKBY-GFCCVEGCSA-N 2 2 346.460 0.726 50 0 ECAALP CC(C)NC(=O)C[NH+]1CCN(c2cc([C@@H]3CCOC3)[nH+]c(N)n2)CC1 ZINC000426440222 438060302 /nfs/dbraw/zinc/06/03/02/438060302.db2.gz DUDQMHOJVKILKQ-CYBMUJFWSA-N 2 2 348.451 0.209 50 0 ECAALP Cc1[nH+]c(CNc2cc([C@H]3CCOC3)[nH+]c(NCCO)n2)n(C)c1C ZINC000426493920 438061902 /nfs/dbraw/zinc/06/19/02/438061902.db2.gz DGBAZXPLVGCUQM-ZDUSSCGKSA-N 2 2 346.435 0.191 50 0 ECAALP CC1(C)C[N@H+](CCNC(=O)c2cnc(C3CC[NH2+]CC3)o2)CCO1 ZINC000888096564 586349681 /nfs/dbraw/zinc/34/96/81/586349681.db2.gz KBLIFVTXISZFBV-UHFFFAOYSA-N 2 2 336.436 0.982 50 0 ECAALP CC1(C)C[N@@H+](CCNC(=O)c2cnc(C3CC[NH2+]CC3)o2)CCO1 ZINC000888096564 586349683 /nfs/dbraw/zinc/34/96/83/586349683.db2.gz KBLIFVTXISZFBV-UHFFFAOYSA-N 2 2 336.436 0.982 50 0 ECAALP CCN(CC[NH+](C)C)C(=O)[C@@H]1Cc2nc[nH]c2C2(CCOCC2)[NH2+]1 ZINC000675015366 741333747 /nfs/dbraw/zinc/33/37/47/741333747.db2.gz WRWJOQKQHMUNBC-AWEZNQCLSA-N 2 2 335.452 0.340 50 0 ECAALP CCOCCNc1nc(N)[nH+]c2c1CCN(C(=O)C1([NH3+])CCC1)CC2 ZINC000072411025 216202361 /nfs/dbraw/zinc/20/23/61/216202361.db2.gz JUMRRICCGYTFJY-UHFFFAOYSA-N 2 2 348.451 0.316 50 0 ECAALP Cn1c(CN2CCOCC2)nnc1[C@@H]1CCC[N@H+](CC(C)(C)[NH3+])C1 ZINC000072412332 216205394 /nfs/dbraw/zinc/20/53/94/216205394.db2.gz CJMYLFMVXXWDBK-CQSZACIVSA-N 2 2 336.484 0.564 50 0 ECAALP Cn1c(CN2CCOCC2)nnc1[C@@H]1CCC[N@@H+](CC(C)(C)[NH3+])C1 ZINC000072412332 216205397 /nfs/dbraw/zinc/20/53/97/216205397.db2.gz CJMYLFMVXXWDBK-CQSZACIVSA-N 2 2 336.484 0.564 50 0 ECAALP C[N@@H+]1CCN(Cc2ccc(OCC[NH+]3CCOCC3)cc2)C[C@@H]1CO ZINC000215859414 241150094 /nfs/dbraw/zinc/15/00/94/241150094.db2.gz GHULRQYBMJDOMH-GOSISDBHSA-N 2 2 349.475 0.506 50 0 ECAALP C[N@H+]1CCN(Cc2ccc(OCC[NH+]3CCOCC3)cc2)C[C@@H]1CO ZINC000215859414 241150101 /nfs/dbraw/zinc/15/01/01/241150101.db2.gz GHULRQYBMJDOMH-GOSISDBHSA-N 2 2 349.475 0.506 50 0 ECAALP COCCCN1C(=O)N(CCCn2cc[nH+]c2)C(=O)C12CC[NH2+]CC2 ZINC000095379709 218312494 /nfs/dbraw/zinc/31/24/94/218312494.db2.gz YCVCRIHUCYFYRB-UHFFFAOYSA-N 2 2 349.435 0.696 50 0 ECAALP Cc1[nH+]ccn1Cc1nnc([C@H]2CCC[N@@H+](CC(=O)N(C)C)C2)n1C ZINC000095386965 218318888 /nfs/dbraw/zinc/31/88/88/218318888.db2.gz NGFPEIJXUVEWQO-AWEZNQCLSA-N 2 2 345.451 0.636 50 0 ECAALP Cc1[nH+]ccn1Cc1nnc([C@H]2CCC[N@H+](CC(=O)N(C)C)C2)n1C ZINC000095386965 218318891 /nfs/dbraw/zinc/31/88/91/218318891.db2.gz NGFPEIJXUVEWQO-AWEZNQCLSA-N 2 2 345.451 0.636 50 0 ECAALP C[NH+]1CCN(c2cc3c(cc2F)n(O)c(C(N)=O)c(N)[n+]3=O)CC1 ZINC000334157426 258004978 /nfs/dbraw/zinc/00/49/78/258004978.db2.gz QYIGHFNYXWKSKA-UHFFFAOYSA-O 2 2 337.335 0.150 50 0 ECAALP Nc1nc(N2CCN(C3CCCC3)C(=O)C2)cc([C@H]2C[C@@H]([NH3+])C2)[nH+]1 ZINC000244601996 295369214 /nfs/dbraw/zinc/36/92/14/295369214.db2.gz DVWATFOAUVRQHC-TXEJJXNPSA-N 2 2 330.436 0.855 50 0 ECAALP CC[C@@H](NC(=O)c1cn(CCN2CC[NH2+]CC2)nn1)c1[nH]cc(C)[nH+]1 ZINC000077517905 436241432 /nfs/dbraw/zinc/24/14/32/436241432.db2.gz TVDHOSNPQYOKGP-CYBMUJFWSA-N 2 2 346.439 0.096 50 0 ECAALP O=C(NCCn1cc[nH+]c1)NC[C@@]1([NH+]2CCOCC2)CCSC1 ZINC000043311443 436329223 /nfs/dbraw/zinc/32/92/23/436329223.db2.gz YILJHJQVYZIUIP-HNNXBMFYSA-N 2 2 339.465 0.390 50 0 ECAALP CC(C)C[N@@H+]1CCN(CCCn2cc[nH+]c2)[C@H]2CS(=O)(=O)C[C@H]21 ZINC000095516742 436498287 /nfs/dbraw/zinc/49/82/87/436498287.db2.gz ACOSMVHAMHWQQJ-JKSUJKDBSA-N 2 2 340.493 0.712 50 0 ECAALP CC(C)C[N@H+]1CCN(CCCn2cc[nH+]c2)[C@H]2CS(=O)(=O)C[C@H]21 ZINC000095516742 436498290 /nfs/dbraw/zinc/49/82/90/436498290.db2.gz ACOSMVHAMHWQQJ-JKSUJKDBSA-N 2 2 340.493 0.712 50 0 ECAALP Cc1[nH+]ccn1CCC[NH+]1CCN([C@H](C)C(=O)N2CCOCC2)CC1 ZINC000096485957 436531808 /nfs/dbraw/zinc/53/18/08/436531808.db2.gz BXJRRQOAKGXOJL-MRXNPFEDSA-N 2 2 349.479 0.447 50 0 ECAALP CNS(=O)(=O)c1ccc([C@H](C)[NH2+]C[C@H]2C[N@H+](C)CCN2C)cc1 ZINC000096477468 436532003 /nfs/dbraw/zinc/53/20/03/436532003.db2.gz CPQNBVMMHUFNIV-ZFWWWQNUSA-N 2 2 340.493 0.491 50 0 ECAALP CNS(=O)(=O)c1ccc([C@H](C)[NH2+]C[C@H]2C[N@@H+](C)CCN2C)cc1 ZINC000096477468 436532008 /nfs/dbraw/zinc/53/20/08/436532008.db2.gz CPQNBVMMHUFNIV-ZFWWWQNUSA-N 2 2 340.493 0.491 50 0 ECAALP C[NH+](C)[C@H](CNC(=O)NC1CC[NH+](CC(N)=O)CC1)c1ccco1 ZINC000065437424 436660895 /nfs/dbraw/zinc/66/08/95/436660895.db2.gz NPEPCVVZTUBGQP-CYBMUJFWSA-N 2 2 337.424 0.131 50 0 ECAALP C[C@@H]([NH3+])C(=O)NCc1cccnc1N1CCN(c2cccc[nH+]2)CC1 ZINC000067562935 436716143 /nfs/dbraw/zinc/71/61/43/436716143.db2.gz ZAOONWYXCGJHNE-CQSZACIVSA-N 2 2 340.431 0.767 50 0 ECAALP COc1ccc(C[NH+]2CCC([N@@H+]3C[C@H](O)C[C@H]3C(N)=O)CC2)cc1 ZINC000257192029 436860392 /nfs/dbraw/zinc/86/03/92/436860392.db2.gz QEJVWSABWLKDHL-WBVHZDCISA-N 2 2 333.432 0.580 50 0 ECAALP COc1ccc(C[NH+]2CCC([N@H+]3C[C@H](O)C[C@H]3C(N)=O)CC2)cc1 ZINC000257192029 436860394 /nfs/dbraw/zinc/86/03/94/436860394.db2.gz QEJVWSABWLKDHL-WBVHZDCISA-N 2 2 333.432 0.580 50 0 ECAALP Cc1cc(N2CCN(S(=O)(=O)N3CC[NH+](C)CC3)CC2)cc[nH+]1 ZINC000274834029 436879399 /nfs/dbraw/zinc/87/93/99/436879399.db2.gz TXWJBYXUCSLHRV-UHFFFAOYSA-N 2 2 339.465 0.004 50 0 ECAALP O=C(N[C@@H]([C@H]1C[C@H](O)C1)C1CC[NH2+]CC1)C1(Cn2cc[nH+]c2)CC1 ZINC000244758157 303823341 /nfs/dbraw/zinc/82/33/41/303823341.db2.gz OTGDUKNAJJVTDZ-BZUAXINKSA-N 2 2 332.448 0.919 50 0 ECAALP