smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCCS(=O)(=O)N1CCN(c2cc(N3CC[NH+](C)CC3)nc(C)[nH+]2)CC1 ZINC000015671364 210160594 /nfs/dbraw/zinc/16/05/94/210160594.db2.gz WMFNYLAINITMFN-UHFFFAOYSA-N 2 2 382.534 0.399 50 0 GCAALP COCC[NH+]1CCN(C(=O)C[C@H]2C(=O)NCC[N@H+]2Cc2cccs2)CC1 ZINC000011842321 204357953 /nfs/dbraw/zinc/35/79/53/204357953.db2.gz DDUFVPGPQVGDGJ-INIZCTEOSA-N 2 2 380.514 0.229 50 0 GCAALP COCC[NH+]1CCN(C(=O)C[C@H]2C(=O)NCC[N@@H+]2Cc2cccs2)CC1 ZINC000011842321 204357957 /nfs/dbraw/zinc/35/79/57/204357957.db2.gz DDUFVPGPQVGDGJ-INIZCTEOSA-N 2 2 380.514 0.229 50 0 GCAALP C[NH+]1CCC(NC(=O)c2ccc(CS(=O)(=O)N3CC[NH+](C)CC3)cc2)CC1 ZINC000067622711 205252016 /nfs/dbraw/zinc/25/20/16/205252016.db2.gz URPQZRSCSHUBQG-UHFFFAOYSA-N 2 2 394.541 0.588 50 0 GCAALP C[N@H+](CC(=O)N1CCOC[C@](O)(C[NH+]2CCCC2)C1)Cc1ccccc1F ZINC000077437357 205363030 /nfs/dbraw/zinc/36/30/30/205363030.db2.gz BFGJEDZRICUUHE-FQEVSTJZSA-N 2 2 379.476 0.943 50 0 GCAALP C[N@@H+](CC(=O)N1CCOC[C@](O)(C[NH+]2CCCC2)C1)Cc1ccccc1F ZINC000077437357 205363034 /nfs/dbraw/zinc/36/30/34/205363034.db2.gz BFGJEDZRICUUHE-FQEVSTJZSA-N 2 2 379.476 0.943 50 0 GCAALP Cn1c(C[NH+]2CCC(C(=O)NCc3ccccn3)CC2)nnc1[C@H]1C[C@H]([NH3+])C1 ZINC000244748523 206130611 /nfs/dbraw/zinc/13/06/11/206130611.db2.gz OJCFXZHVMHMYMQ-WKILWMFISA-N 2 2 383.500 0.943 50 0 GCAALP CN(C)S(=O)(=O)N[C@@H]1CC[N@H+](Cc2cc(C[NH+](C)C)cs2)C[C@H]1O ZINC000299801758 206193693 /nfs/dbraw/zinc/19/36/93/206193693.db2.gz XSXYDMCAOUUABI-HUUCEWRRSA-N 2 2 376.548 0.141 50 0 GCAALP CN(C)S(=O)(=O)N[C@@H]1CC[N@@H+](Cc2cc(C[NH+](C)C)cs2)C[C@H]1O ZINC000299801758 206193697 /nfs/dbraw/zinc/19/36/97/206193697.db2.gz XSXYDMCAOUUABI-HUUCEWRRSA-N 2 2 376.548 0.141 50 0 GCAALP COc1ccc(C[N@H+]2CCCOCC2)cc1OC[C@@H](O)CN1CC[NH+](C)CC1 ZINC000095497308 211250653 /nfs/dbraw/zinc/25/06/53/211250653.db2.gz CLUPPYXLJJDWFO-IBGZPJMESA-N 2 2 393.528 0.905 50 0 GCAALP COc1ccc(C[N@@H+]2CCCOCC2)cc1OC[C@@H](O)C[NH+]1CCN(C)CC1 ZINC000095497308 211250662 /nfs/dbraw/zinc/25/06/62/211250662.db2.gz CLUPPYXLJJDWFO-IBGZPJMESA-N 2 2 393.528 0.905 50 0 GCAALP COc1ccc(C[N@H+]2CCCOCC2)cc1OC[C@@H](O)C[NH+]1CCN(C)CC1 ZINC000095497308 211250665 /nfs/dbraw/zinc/25/06/65/211250665.db2.gz CLUPPYXLJJDWFO-IBGZPJMESA-N 2 2 393.528 0.905 50 0 GCAALP COc1ccc(C[N@@H+]2CCCOCC2)cc1OC[C@@H](O)CN1CC[NH+](C)CC1 ZINC000095497308 211250648 /nfs/dbraw/zinc/25/06/48/211250648.db2.gz CLUPPYXLJJDWFO-IBGZPJMESA-N 2 2 393.528 0.905 50 0 GCAALP C[NH+]1CCC(Cc2noc([C@H]3CCC(=O)N(CC[NH+]4CCOCC4)C3)n2)CC1 ZINC000092001888 211213282 /nfs/dbraw/zinc/21/32/82/211213282.db2.gz QCULVLXHCPVWPS-KRWDZBQOSA-N 2 2 391.516 0.992 50 0 GCAALP O=C(C[C@@H]1C[NH2+]CCO1)N1CCC2(CCC(=O)N(CCc3c[nH+]c[nH]3)C2)CC1 ZINC000091504289 211194523 /nfs/dbraw/zinc/19/45/23/211194523.db2.gz TWRKWBIHEKHUDP-QGZVFWFLSA-N 2 2 389.500 0.562 50 0 GCAALP O=C(C[C@@H]1C[NH2+]CCO1)N1CCC2(CCC(=O)N(CCc3c[nH]c[nH+]3)C2)CC1 ZINC000091504289 211194525 /nfs/dbraw/zinc/19/45/25/211194525.db2.gz TWRKWBIHEKHUDP-QGZVFWFLSA-N 2 2 389.500 0.562 50 0 GCAALP COCCNC(=O)[C@@H]1CCC[N@@H+](C2CCN(C(=O)CCn3cc[nH+]c3)CC2)C1 ZINC000071682229 211051483 /nfs/dbraw/zinc/05/14/83/211051483.db2.gz TVHVRZHIALCNEA-QGZVFWFLSA-N 2 2 391.516 0.739 50 0 GCAALP COCCNC(=O)[C@@H]1CCC[N@H+](C2CCN(C(=O)CCn3cc[nH+]c3)CC2)C1 ZINC000071682229 211051487 /nfs/dbraw/zinc/05/14/87/211051487.db2.gz TVHVRZHIALCNEA-QGZVFWFLSA-N 2 2 391.516 0.739 50 0 GCAALP O=C([C@H]1CCC[N@@H+](C2CC[NH+](Cc3cccnc3)CC2)C1)N(CCO)CCO ZINC000071589628 211049603 /nfs/dbraw/zinc/04/96/03/211049603.db2.gz XPXDLPNBOZDHMW-IBGZPJMESA-N 2 2 390.528 0.571 50 0 GCAALP O=C([C@H]1CCC[N@H+](C2CC[NH+](Cc3cccnc3)CC2)C1)N(CCO)CCO ZINC000071589628 211049605 /nfs/dbraw/zinc/04/96/05/211049605.db2.gz XPXDLPNBOZDHMW-IBGZPJMESA-N 2 2 390.528 0.571 50 0 GCAALP COCCNC(=O)[C@H]1CCC[N@@H+](C2CCN(C(=O)CCn3cc[nH+]c3)CC2)C1 ZINC000071682232 211051103 /nfs/dbraw/zinc/05/11/03/211051103.db2.gz TVHVRZHIALCNEA-KRWDZBQOSA-N 2 2 391.516 0.739 50 0 GCAALP COCCNC(=O)[C@H]1CCC[N@H+](C2CCN(C(=O)CCn3cc[nH+]c3)CC2)C1 ZINC000071682232 211051104 /nfs/dbraw/zinc/05/11/04/211051104.db2.gz TVHVRZHIALCNEA-KRWDZBQOSA-N 2 2 391.516 0.739 50 0 GCAALP CN(C)c1cc(N2C[C@H]3OC(=O)N(CCC[NH+]4CCOCC4)[C@H]3C2)nc[nH+]1 ZINC000067513479 211011229 /nfs/dbraw/zinc/01/12/29/211011229.db2.gz FTRSXLIOTHLCTP-LSDHHAIUSA-N 2 2 376.461 0.274 50 0 GCAALP Cc1nc(N2CC[NH+](C)CC2)ncc1C(=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000021638033 210388190 /nfs/dbraw/zinc/38/81/90/210388190.db2.gz AUYNZLVEEWMXKJ-UHFFFAOYSA-N 2 2 381.484 0.894 50 0 GCAALP CC(C)(C)C[N@@H+]1CCNC(=O)[C@H]1CC(=O)N1CC[NH+](Cc2cccnc2)CC1 ZINC000020997306 210373023 /nfs/dbraw/zinc/37/30/23/210373023.db2.gz RYSRVFAIDWIRDQ-GOSISDBHSA-N 2 2 387.528 0.962 50 0 GCAALP CC(C)(C)C[N@H+]1CCNC(=O)[C@H]1CC(=O)N1CC[NH+](Cc2cccnc2)CC1 ZINC000020997306 210373026 /nfs/dbraw/zinc/37/30/26/210373026.db2.gz RYSRVFAIDWIRDQ-GOSISDBHSA-N 2 2 387.528 0.962 50 0 GCAALP CN(CCC[NH+]1CCOCC1)C(=O)C[C@H]1C(=O)NCC[N@@H+]1CC1CCCCC1 ZINC000020207261 210322353 /nfs/dbraw/zinc/32/23/53/210322353.db2.gz CUSJQLBBVKWNQE-IBGZPJMESA-N 2 2 394.560 0.938 50 0 GCAALP CN(CCC[NH+]1CCOCC1)C(=O)C[C@H]1C(=O)NCC[N@H+]1CC1CCCCC1 ZINC000020207261 210322349 /nfs/dbraw/zinc/32/23/49/210322349.db2.gz CUSJQLBBVKWNQE-IBGZPJMESA-N 2 2 394.560 0.938 50 0 GCAALP COCCNC(=O)[C@@H]1CCC[N@@H+](C2CCN(c3cc(N(C)C)[nH+]cn3)CC2)C1 ZINC000071746073 136166063 /nfs/dbraw/zinc/16/60/63/136166063.db2.gz PQHXJOKPWFQVLE-MRXNPFEDSA-N 2 2 390.532 0.986 50 0 GCAALP COCCNC(=O)[C@@H]1CCC[N@H+](C2CCN(c3cc(N(C)C)[nH+]cn3)CC2)C1 ZINC000071746073 136166064 /nfs/dbraw/zinc/16/60/64/136166064.db2.gz PQHXJOKPWFQVLE-MRXNPFEDSA-N 2 2 390.532 0.986 50 0 GCAALP COCCNC(=O)[C@@H]1CCC[N@@H+](C2CCN(c3cc(N(C)C)nc[nH+]3)CC2)C1 ZINC000071746073 136166065 /nfs/dbraw/zinc/16/60/65/136166065.db2.gz PQHXJOKPWFQVLE-MRXNPFEDSA-N 2 2 390.532 0.986 50 0 GCAALP COCCNC(=O)[C@@H]1CCC[N@H+](C2CCN(c3cc(N(C)C)nc[nH+]3)CC2)C1 ZINC000071746073 136166066 /nfs/dbraw/zinc/16/60/66/136166066.db2.gz PQHXJOKPWFQVLE-MRXNPFEDSA-N 2 2 390.532 0.986 50 0 GCAALP CN(Cc1cccs1)c1nc(N2CC[NH2+][C@H]3CS(=O)(=O)C[C@H]32)cc[nH+]1 ZINC000077378258 136172146 /nfs/dbraw/zinc/17/21/46/136172146.db2.gz SSMGJMQOOUJAMP-UONOGXRCSA-N 2 2 379.511 0.750 50 0 GCAALP C[NH+]1CCN(c2cc(N3CCC([NH+]4CCC(O)CC4)CC3)[nH+]c(N)n2)CC1 ZINC000095511262 536420524 /nfs/dbraw/zinc/42/05/24/536420524.db2.gz WNLPGKQDFHESNB-UHFFFAOYSA-N 3 2 375.521 0.236 50 0 GCAALP COc1cccc(C[NH2+]CC2(C)COC2)c1OC[C@H](O)C[NH+]1CCOCC1 ZINC000012718186 570705355 /nfs/dbraw/zinc/70/53/55/570705355.db2.gz WNGRIQAJGCLQLN-QGZVFWFLSA-N 2 2 380.485 0.893 50 0 GCAALP COc1cccc(C[NH2+]CC2(C)COC2)c1OC[C@@H](O)C[NH+]1CCOCC1 ZINC000012718184 570705416 /nfs/dbraw/zinc/70/54/16/570705416.db2.gz WNGRIQAJGCLQLN-KRWDZBQOSA-N 2 2 380.485 0.893 50 0 GCAALP C[NH+]1CCC(NC(=O)c2cccc(S(=O)(=O)N3CC[NH+](C)CC3)c2)CC1 ZINC000065361940 570759763 /nfs/dbraw/zinc/75/97/63/570759763.db2.gz RUVWDLAEEAMUKH-UHFFFAOYSA-N 2 2 380.514 0.447 50 0 GCAALP CC[NH+]1CCN(C2=[NH+][C@H](C(=O)Nc3ccc(NC(C)=O)cc3)CC(=O)N2)CC1 ZINC000019528113 570998120 /nfs/dbraw/zinc/99/81/20/570998120.db2.gz YTPNAIOXOQLCJO-INIZCTEOSA-N 2 2 386.456 0.466 50 0 GCAALP COCC(=O)N1CCc2[nH]c[nH+]c2C12CCN(C(=O)[C@@H]1CCC[C@H]([NH3+])C1)CC2 ZINC000095523333 571088632 /nfs/dbraw/zinc/08/86/32/571088632.db2.gz MGGDSVVCFICBOR-CABCVRRESA-N 2 2 389.500 0.776 50 0 GCAALP OCCNc1nc(N2CCC([NH+]3CCOCC3)CC2)cc([C@H]2CCOC2)[nH+]1 ZINC000426478049 1195344161 /nfs/dbraw/zinc/34/41/61/1195344161.db2.gz RMBVHACXXUDNCK-HNNXBMFYSA-N 2 2 377.489 0.686 50 0 GCAALP C[C@H]1C[NH2+]CCN1C(=O)c1cccc(-c2cc(N3CCOCC3)nc(N)[nH+]2)c1 ZINC000584902972 1201146852 /nfs/dbraw/zinc/14/68/52/1201146852.db2.gz OAFBTVDNSDISLA-AWEZNQCLSA-N 2 2 382.468 0.996 50 0 GCAALP CC(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)NC1CC[NH+](C2CC[NH+](C)CC2)CC1 ZINC000299772816 212034354 /nfs/dbraw/zinc/03/43/54/212034354.db2.gz CISULGLTQFEGOG-SFHVURJKSA-N 3 2 376.505 0.132 50 0 GCAALP COc1cc(NC(=O)[C@@H](CCCNC(N)=[NH2+])NC(=O)C[NH3+])cc2ccccc21 ZINC000004544907 204051901 /nfs/dbraw/zinc/05/19/01/204051901.db2.gz CMXOJPNFUOTQBY-OAHLLOKOSA-N 2 2 386.456 0.494 50 0 GCAALP C[NH+](C)C1(CNC(=O)[C@@H]2CCC(=O)N(CC[NH+]3CCOCC3)C2)CCCCC1 ZINC000012051182 204369385 /nfs/dbraw/zinc/36/93/85/204369385.db2.gz WEBNRSNKQLOMIU-GOSISDBHSA-N 2 2 394.560 0.938 50 0 GCAALP O=C(CN(CC[NH+]1CCCC1)S(=O)(=O)c1cccs1)N1CC[NH2+]CC1 ZINC000045974180 205100776 /nfs/dbraw/zinc/10/07/76/205100776.db2.gz UIRYYWDHAISQPV-UHFFFAOYSA-N 2 2 386.543 0.266 50 0 GCAALP COc1ccccc1N1CCN(c2[nH+]cccc2CNC(=O)[C@H]([NH3+])CO)CC1 ZINC000067954958 205268498 /nfs/dbraw/zinc/26/84/98/205268498.db2.gz DIUJTRPQKOUFTR-MRXNPFEDSA-N 2 2 385.468 0.353 50 0 GCAALP CN(C)C(=O)CNC(=O)[C@H]1CCC[N@@H+](C2CC[NH+](Cc3cccnc3)CC2)C1 ZINC000071763540 205295072 /nfs/dbraw/zinc/29/50/72/205295072.db2.gz NGXVORGYRKUVQO-SFHVURJKSA-N 2 2 387.528 0.962 50 0 GCAALP CN(C)C(=O)CNC(=O)[C@H]1CCC[N@H+](C2CC[NH+](Cc3cccnc3)CC2)C1 ZINC000071763540 205295076 /nfs/dbraw/zinc/29/50/76/205295076.db2.gz NGXVORGYRKUVQO-SFHVURJKSA-N 2 2 387.528 0.962 50 0 GCAALP CNC(=O)CN(C)C(=O)[C@@H]1CCC[N@@H+](C2CC[NH+](Cc3cccnc3)CC2)C1 ZINC000071774518 205296953 /nfs/dbraw/zinc/29/69/53/205296953.db2.gz RQVFKONDAFNZNW-GOSISDBHSA-N 2 2 387.528 0.962 50 0 GCAALP CNC(=O)CN(C)C(=O)[C@@H]1CCC[N@H+](C2CC[NH+](Cc3cccnc3)CC2)C1 ZINC000071774518 205296958 /nfs/dbraw/zinc/29/69/58/205296958.db2.gz RQVFKONDAFNZNW-GOSISDBHSA-N 2 2 387.528 0.962 50 0 GCAALP CN(C)c1ccc(C[N@@H+]2CCn3nc(CN4CC[NH+](C)[C@@H](CO)C4)cc3C2)cn1 ZINC000072137127 205308531 /nfs/dbraw/zinc/30/85/31/205308531.db2.gz WCYPNWGPPVJHKQ-HXUWFJFHSA-N 2 2 399.543 0.468 50 0 GCAALP CN(C)c1ccc(C[N@H+]2CCn3nc(CN4CC[NH+](C)[C@@H](CO)C4)cc3C2)cn1 ZINC000072137127 205308536 /nfs/dbraw/zinc/30/85/36/205308536.db2.gz WCYPNWGPPVJHKQ-HXUWFJFHSA-N 2 2 399.543 0.468 50 0 GCAALP CN(C)c1ccc(C[NH+]2CCn3nc(CN4CC[N@H+](C)[C@@H](CO)C4)cc3C2)cn1 ZINC000072137127 205308539 /nfs/dbraw/zinc/30/85/39/205308539.db2.gz WCYPNWGPPVJHKQ-HXUWFJFHSA-N 2 2 399.543 0.468 50 0 GCAALP CN(C)c1ccc(C[NH+]2CCn3nc(CN4CC[N@@H+](C)[C@@H](CO)C4)cc3C2)cn1 ZINC000072137127 205308543 /nfs/dbraw/zinc/30/85/43/205308543.db2.gz WCYPNWGPPVJHKQ-HXUWFJFHSA-N 2 2 399.543 0.468 50 0 GCAALP C[NH2+][C@@H](C)C(=O)N1CCc2cccc(S(=O)(=O)N3CC[NH+](C)CC3)c2C1 ZINC000077456934 205362906 /nfs/dbraw/zinc/36/29/06/205362906.db2.gz XMHGSKLNFDGMJB-AWEZNQCLSA-N 2 2 380.514 0.115 50 0 GCAALP Cc1c[nH+]ccc1N1CCCN(C(=O)Cn2nnnc2C[N@@H+](C)C(C)C)CC1 ZINC000095517265 211264922 /nfs/dbraw/zinc/26/49/22/211264922.db2.gz OXZCSWSFXBPSKU-UHFFFAOYSA-N 2 2 386.504 0.956 50 0 GCAALP Cc1c[nH+]ccc1N1CCCN(C(=O)Cn2nnnc2C[N@H+](C)C(C)C)CC1 ZINC000095517265 211264925 /nfs/dbraw/zinc/26/49/25/211264925.db2.gz OXZCSWSFXBPSKU-UHFFFAOYSA-N 2 2 386.504 0.956 50 0 GCAALP CCn1cc[nH+]c1CNC(=O)c1cccc(S(=O)(=O)N2CC[C@H]([NH3+])C2)c1 ZINC000095388527 211237769 /nfs/dbraw/zinc/23/77/69/211237769.db2.gz MRNWWYVTIDZXHB-AWEZNQCLSA-N 2 2 377.470 0.555 50 0 GCAALP COC[C@@]12CC[C@@H]([NH+]3CCOCC3)C[C@H]1CC[N@H+](Cc1nc(C(N)=O)no1)C2 ZINC000095367556 211227432 /nfs/dbraw/zinc/22/74/32/211227432.db2.gz HLVYWBRJXORKLU-CLCXKQKWSA-N 2 2 393.488 0.508 50 0 GCAALP COC[C@@]12CC[C@@H]([NH+]3CCOCC3)C[C@H]1CC[N@@H+](Cc1nc(C(N)=O)no1)C2 ZINC000095367556 211227436 /nfs/dbraw/zinc/22/74/36/211227436.db2.gz HLVYWBRJXORKLU-CLCXKQKWSA-N 2 2 393.488 0.508 50 0 GCAALP Cc1[nH+]ccn1CCC[N@@H+]1C[C@H]2OC(=O)N(CCC[NH+]3CCOCC3)[C@H]2C1 ZINC000071757073 211057786 /nfs/dbraw/zinc/05/77/86/211057786.db2.gz IVKHTTVUMAASEH-ZWKOTPCHSA-N 3 2 377.489 0.809 50 0 GCAALP Cc1[nH+]ccn1CCC[N@H+]1C[C@H]2OC(=O)N(CCC[NH+]3CCOCC3)[C@H]2C1 ZINC000071757073 211057790 /nfs/dbraw/zinc/05/77/90/211057790.db2.gz IVKHTTVUMAASEH-ZWKOTPCHSA-N 3 2 377.489 0.809 50 0 GCAALP Cc1[nH+]ccn1CCC[N@@H+]1C[C@H]2OC(=O)N(CCCN3CCOCC3)[C@H]2C1 ZINC000071757073 211057794 /nfs/dbraw/zinc/05/77/94/211057794.db2.gz IVKHTTVUMAASEH-ZWKOTPCHSA-N 2 2 377.489 0.809 50 0 GCAALP Cc1[nH+]ccn1CCC[N@H+]1C[C@H]2OC(=O)N(CCCN3CCOCC3)[C@H]2C1 ZINC000071757073 211057798 /nfs/dbraw/zinc/05/77/98/211057798.db2.gz IVKHTTVUMAASEH-ZWKOTPCHSA-N 2 2 377.489 0.809 50 0 GCAALP CN(C)C(=O)CNC(=O)[C@@H]1CCC[N@@H+](C2CC[NH+](Cc3cccnc3)CC2)C1 ZINC000071763539 211060752 /nfs/dbraw/zinc/06/07/52/211060752.db2.gz NGXVORGYRKUVQO-GOSISDBHSA-N 2 2 387.528 0.962 50 0 GCAALP CN(C)C(=O)CNC(=O)[C@@H]1CCC[N@H+](C2CC[NH+](Cc3cccnc3)CC2)C1 ZINC000071763539 211060754 /nfs/dbraw/zinc/06/07/54/211060754.db2.gz NGXVORGYRKUVQO-GOSISDBHSA-N 2 2 387.528 0.962 50 0 GCAALP Cn1cc[nH+]c1CN1CCC([N@@H+]2CCC[C@@H](C(=O)N3CCOCC3)C2)CC1 ZINC000067964968 211032001 /nfs/dbraw/zinc/03/20/01/211032001.db2.gz NHCSVVBFZOOMEO-QGZVFWFLSA-N 2 2 375.517 0.955 50 0 GCAALP Cn1cc[nH+]c1CN1CCC([N@H+]2CCC[C@@H](C(=O)N3CCOCC3)C2)CC1 ZINC000067964968 211032002 /nfs/dbraw/zinc/03/20/02/211032002.db2.gz NHCSVVBFZOOMEO-QGZVFWFLSA-N 2 2 375.517 0.955 50 0 GCAALP O=C(NCc1cccnc1N1CCN(c2cccc[nH+]2)CC1)[C@@H]1C[C@@H](O)C[NH2+]1 ZINC000067955744 211030868 /nfs/dbraw/zinc/03/08/68/211030868.db2.gz FNEHZXWXRBRVTL-SJORKVTESA-N 2 2 382.468 0.142 50 0 GCAALP C[NH+]1CCN(C(=O)[C@H]2CCC[N@@H+](C3CCN(C(=O)c4cc[nH]n4)CC3)C2)CC1 ZINC000067604703 211012796 /nfs/dbraw/zinc/01/27/96/211012796.db2.gz IFXIUNLEIPVBJT-INIZCTEOSA-N 2 2 388.516 0.500 50 0 GCAALP C[NH+]1CCN(C(=O)[C@H]2CCC[N@H+](C3CCN(C(=O)c4cc[nH]n4)CC3)C2)CC1 ZINC000067604703 211012799 /nfs/dbraw/zinc/01/27/99/211012799.db2.gz IFXIUNLEIPVBJT-INIZCTEOSA-N 2 2 388.516 0.500 50 0 GCAALP C[NH+]1CCN(C(=O)[C@H]2CCC[N@@H+](C3CCN(C(=O)c4ccn[nH]4)CC3)C2)CC1 ZINC000067604703 211012803 /nfs/dbraw/zinc/01/28/03/211012803.db2.gz IFXIUNLEIPVBJT-INIZCTEOSA-N 2 2 388.516 0.500 50 0 GCAALP C[NH+]1CCN(C(=O)[C@H]2CCC[N@H+](C3CCN(C(=O)c4ccn[nH]4)CC3)C2)CC1 ZINC000067604703 211012804 /nfs/dbraw/zinc/01/28/04/211012804.db2.gz IFXIUNLEIPVBJT-INIZCTEOSA-N 2 2 388.516 0.500 50 0 GCAALP C[NH+]1CCN(C(=O)c2ccc(CS(=O)(=O)N3CC[NH+](C)CC3)cc2)CC1 ZINC000067612362 211012245 /nfs/dbraw/zinc/01/22/45/211012245.db2.gz CMYDXHDKIZJNNJ-UHFFFAOYSA-N 2 2 380.514 0.151 50 0 GCAALP COc1ccc(C[NH2+]CCN(C)C)c(OC[C@@H](O)CN2CC[NH+](C)CC2)c1 ZINC000020601712 210349501 /nfs/dbraw/zinc/34/95/01/210349501.db2.gz NDGWYCRUGIOJIS-SFHVURJKSA-N 2 2 380.533 0.334 50 0 GCAALP Cc1c[nH+]c(N2CCC([N@@H+]3CCC[C@H](C(=O)N4CCOCC4)C3)CC2)nc1N ZINC000071755463 136166181 /nfs/dbraw/zinc/16/61/81/136166181.db2.gz YBXINNOASBAIAD-INIZCTEOSA-N 2 2 388.516 0.907 50 0 GCAALP Cc1c[nH+]c(N2CCC([N@H+]3CCC[C@H](C(=O)N4CCOCC4)C3)CC2)nc1N ZINC000071755463 136166182 /nfs/dbraw/zinc/16/61/82/136166182.db2.gz YBXINNOASBAIAD-INIZCTEOSA-N 2 2 388.516 0.907 50 0 GCAALP O=S1(=O)C[C@@H]2[NH2+]CCN(c3cc[nH+]c(N4CCC5(CCCC5)C4)n3)[C@@H]2C1 ZINC000077320738 136171907 /nfs/dbraw/zinc/17/19/07/136171907.db2.gz LGJIAHXVIGTYSZ-LSDHHAIUSA-N 2 2 377.514 0.822 50 0 GCAALP O=S1(=O)C[C@@H]2[NH2+]CCN(c3cc[nH+]c(N4CCc5ccccc5C4)n3)[C@@H]2C1 ZINC000077470280 136172268 /nfs/dbraw/zinc/17/22/68/136172268.db2.gz PEIQISBRMQRRHC-DLBZAZTESA-N 2 2 385.493 0.615 50 0 GCAALP O=C(C[NH+]1CCN(c2ncccn2)CC1)NC1CC[NH+](C[C@H]2CCCO2)CC1 ZINC000095368536 136178246 /nfs/dbraw/zinc/17/82/46/136178246.db2.gz WOUSEXIMBSGMEG-GOSISDBHSA-N 2 2 388.516 0.358 50 0 GCAALP O=C(CC1=CSC2=[NH+]CCCN12)N1C[C@H](CO)[C@H](C[NH+]2CCOCC2)C1 ZINC000101946845 570286118 /nfs/dbraw/zinc/28/61/18/570286118.db2.gz MUMFLIFBYHYKCK-HUUCEWRRSA-N 2 2 380.514 0.426 50 0 GCAALP CNC(=O)C1CC[NH+](CC(=O)NCc2ccccc2C[NH+]2CCOCC2)CC1 ZINC000012334153 570318071 /nfs/dbraw/zinc/31/80/71/570318071.db2.gz QJGYDMAEVXRKKX-UHFFFAOYSA-N 2 2 388.512 0.593 50 0 GCAALP CC(C)CC[N@@H+]1CCNC(=O)[C@H]1CC(=O)N1CCN(Cc2[nH+]ccn2C)CC1 ZINC000011818959 570585570 /nfs/dbraw/zinc/58/55/70/570585570.db2.gz RQWYRJAIXCGYKL-QGZVFWFLSA-N 2 2 390.532 0.301 50 0 GCAALP CC(C)CC[N@H+]1CCNC(=O)[C@H]1CC(=O)N1CCN(Cc2[nH+]ccn2C)CC1 ZINC000011818959 570585573 /nfs/dbraw/zinc/58/55/73/570585573.db2.gz RQWYRJAIXCGYKL-QGZVFWFLSA-N 2 2 390.532 0.301 50 0 GCAALP C[N@H+]1C[C@H]2[C@@H](C1)[C@@H](c1ccccc1OCCN1CC[NH+](C)CC1)[NH2+][C@@]2(C)CO ZINC000065493110 570770673 /nfs/dbraw/zinc/77/06/73/570770673.db2.gz XHOHVBLOMWBHTN-KIZRIRGWSA-N 3 2 388.556 0.886 50 0 GCAALP C[N@@H+]1C[C@H]2[C@@H](C1)[C@@H](c1ccccc1OCCN1CC[NH+](C)CC1)[NH2+][C@@]2(C)CO ZINC000065493110 570770675 /nfs/dbraw/zinc/77/06/75/570770675.db2.gz XHOHVBLOMWBHTN-KIZRIRGWSA-N 3 2 388.556 0.886 50 0 GCAALP CN1CC[NH+](CCOc2ccccc2[C@H]2[NH2+][C@@](C)(CO)[C@H]3C[N@H+](C)C[C@H]32)CC1 ZINC000065493110 570770677 /nfs/dbraw/zinc/77/06/77/570770677.db2.gz XHOHVBLOMWBHTN-KIZRIRGWSA-N 3 2 388.556 0.886 50 0 GCAALP CN1CC[NH+](CCOc2ccccc2[C@H]2[NH2+][C@@](C)(CO)[C@H]3C[N@@H+](C)C[C@H]32)CC1 ZINC000065493110 570770679 /nfs/dbraw/zinc/77/06/79/570770679.db2.gz XHOHVBLOMWBHTN-KIZRIRGWSA-N 3 2 388.556 0.886 50 0 GCAALP C[N@H+](CC(=O)N1C[C@H](CO)C[C@H](C[NH+]2CCOCC2)C1)Cc1cccnc1 ZINC000091657313 571023773 /nfs/dbraw/zinc/02/37/73/571023773.db2.gz XEBREIPSOVRLOO-RTBURBONSA-N 2 2 376.501 0.303 50 0 GCAALP C[N@@H+](CC(=O)N1C[C@H](CO)C[C@H](C[NH+]2CCOCC2)C1)Cc1cccnc1 ZINC000091657313 571023775 /nfs/dbraw/zinc/02/37/75/571023775.db2.gz XEBREIPSOVRLOO-RTBURBONSA-N 2 2 376.501 0.303 50 0 GCAALP COc1cc(C[NH+]2CCN(C(N)=O)CC2)ccc1OC[C@H](O)C[NH+]1CCCC1 ZINC000095517515 571084605 /nfs/dbraw/zinc/08/46/05/571084605.db2.gz PXKLMHUUYQRTJZ-QGZVFWFLSA-N 2 2 392.500 0.727 50 0 GCAALP CC(C)C[NH+]1CCC([N@@H+]2C[C@@H]3COC[C@H](C2)N(C(=O)c2cn[nH]n2)C3)CC1 ZINC001772705863 1187641643 /nfs/dbraw/zinc/64/16/43/1187641643.db2.gz SLDKBKRNIGYHSK-RDJZCZTQSA-N 2 2 376.505 0.698 50 0 GCAALP CC(C)C[NH+]1CCC([N@H+]2C[C@@H]3COC[C@H](C2)N(C(=O)c2cn[nH]n2)C3)CC1 ZINC001772705863 1187641645 /nfs/dbraw/zinc/64/16/45/1187641645.db2.gz SLDKBKRNIGYHSK-RDJZCZTQSA-N 2 2 376.505 0.698 50 0 GCAALP CCN1CC[NH+](C[C@H](O)COc2ccc(C[N@H+](CC)CCO)cc2OC)CC1 ZINC000019743908 1188088493 /nfs/dbraw/zinc/08/84/93/1188088493.db2.gz QGIMMFXLQAEASG-IBGZPJMESA-N 2 2 395.544 0.887 50 0 GCAALP CCN1CC[NH+](C[C@H](O)COc2ccc(C[N@@H+](CC)CCO)cc2OC)CC1 ZINC000019743908 1188088497 /nfs/dbraw/zinc/08/84/97/1188088497.db2.gz QGIMMFXLQAEASG-IBGZPJMESA-N 2 2 395.544 0.887 50 0 GCAALP CC[N@@H+]1CCNC(=O)[C@@H]1CC(=O)NCC1CC[NH+](CCc2nccn2C)CC1 ZINC000823117567 1201590282 /nfs/dbraw/zinc/59/02/82/1201590282.db2.gz OXEAVULRYRECPF-KRWDZBQOSA-N 2 2 390.532 0.001 50 0 GCAALP CC[N@H+]1CCNC(=O)[C@@H]1CC(=O)NCC1CC[NH+](CCc2nccn2C)CC1 ZINC000823117567 1201590284 /nfs/dbraw/zinc/59/02/84/1201590284.db2.gz OXEAVULRYRECPF-KRWDZBQOSA-N 2 2 390.532 0.001 50 0 GCAALP Cc1nc(C[NH+]2CCC3(CC2)C[N@H+](CCCS(=O)(=O)N(C)C)CCO3)c[nH]1 ZINC000825106307 1201656028 /nfs/dbraw/zinc/65/60/28/1201656028.db2.gz BHPWCZCWUKHHAT-UHFFFAOYSA-N 2 2 399.561 0.666 50 0 GCAALP Cc1nc(C[NH+]2CCC3(CC2)C[N@@H+](CCCS(=O)(=O)N(C)C)CCO3)c[nH]1 ZINC000825106307 1201656032 /nfs/dbraw/zinc/65/60/32/1201656032.db2.gz BHPWCZCWUKHHAT-UHFFFAOYSA-N 2 2 399.561 0.666 50 0 GCAALP O=C(C1CC[NH+](C2CCOCC2)CC1)N1CC[NH+](CCn2cncn2)CC1 ZINC000426380457 231211427 /nfs/dbraw/zinc/21/14/27/231211427.db2.gz NNDNCOVQWBXWJA-UHFFFAOYSA-N 2 2 376.505 0.313 50 0 GCAALP CN(CCCC[NH+]1CCOCC1)C(=O)C[C@@H]1C(=O)NCC[N@H+]1CC(C)(C)C ZINC000011844424 204358015 /nfs/dbraw/zinc/35/80/15/204358015.db2.gz JVUXJAWYMBZPDW-QGZVFWFLSA-N 2 2 382.549 0.794 50 0 GCAALP CN(CCCC[NH+]1CCOCC1)C(=O)C[C@@H]1C(=O)NCC[N@@H+]1CC(C)(C)C ZINC000011844424 204358020 /nfs/dbraw/zinc/35/80/20/204358020.db2.gz JVUXJAWYMBZPDW-QGZVFWFLSA-N 2 2 382.549 0.794 50 0 GCAALP C[NH+](C)C1(CNC(=O)[C@H]2CCC(=O)N(CC[NH+]3CCOCC3)C2)CCCCC1 ZINC000012051187 204368453 /nfs/dbraw/zinc/36/84/53/204368453.db2.gz WEBNRSNKQLOMIU-SFHVURJKSA-N 2 2 394.560 0.938 50 0 GCAALP CCn1c(C[NH+]2CCC(C(=O)N3CCOCC3)CC2)nnc1[C@H]1C[C@@H]([NH3+])C1 ZINC000244899304 206134387 /nfs/dbraw/zinc/13/43/87/206134387.db2.gz ZHKQQXIVJLACKX-IYBDPMFKSA-N 2 2 376.505 0.574 50 0 GCAALP C[NH+]1CCN(S(=O)(=O)c2cccc(C(=O)N3C[C@@H]4CC[NH2+][C@@H]4C3)c2)CC1 ZINC000097495436 211364153 /nfs/dbraw/zinc/36/41/53/211364153.db2.gz PZBDIUPJYOPOPO-DOTOQJQBSA-N 2 2 378.498 0.057 50 0 GCAALP CC[NH+](CC)C[C@H](O)COc1ccc(C[NH+]2CCN(C(N)=O)CC2)cc1OC ZINC000095502175 211254793 /nfs/dbraw/zinc/25/47/93/211254793.db2.gz WBVWPOBYEZIHOS-KRWDZBQOSA-N 2 2 394.516 0.973 50 0 GCAALP COCC(=O)N1CCc2[nH]c[nH+]c2C12CCN(C(=O)[C@@H]1CCC[N@H+](C)C1)CC2 ZINC000091575477 211197182 /nfs/dbraw/zinc/19/71/82/211197182.db2.gz PTADALVGZLUDPN-OAHLLOKOSA-N 2 2 389.500 0.600 50 0 GCAALP COCC(=O)N1CCc2[nH]c[nH+]c2C12CCN(C(=O)[C@@H]1CCC[N@@H+](C)C1)CC2 ZINC000091575477 211197183 /nfs/dbraw/zinc/19/71/83/211197183.db2.gz PTADALVGZLUDPN-OAHLLOKOSA-N 2 2 389.500 0.600 50 0 GCAALP Cn1c(C[NH+]2CCCC2)nnc1C1CCN(C(=O)N2CC[NH+](C)CC2)CC1 ZINC000077320990 211129642 /nfs/dbraw/zinc/12/96/42/211129642.db2.gz OFMJPQROQDAGDH-UHFFFAOYSA-N 2 2 375.521 0.958 50 0 GCAALP Cc1cc(=O)[nH]c(NCCNC(=O)[C@@H]2CCC[N@@H+](C3CC[NH+](C)CC3)C2)n1 ZINC000071759989 211057636 /nfs/dbraw/zinc/05/76/36/211057636.db2.gz YMEGYRGCVIUYBD-OAHLLOKOSA-N 2 2 376.505 0.413 50 0 GCAALP Cc1cc(=O)[nH]c(NCCNC(=O)[C@@H]2CCC[N@H+](C3CC[NH+](C)CC3)C2)n1 ZINC000071759989 211057638 /nfs/dbraw/zinc/05/76/38/211057638.db2.gz YMEGYRGCVIUYBD-OAHLLOKOSA-N 2 2 376.505 0.413 50 0 GCAALP CC(C)(C)C[N@@H+]1CCNC(=O)[C@@H]1CC(=O)N1CCC([NH+]2CCOCC2)CC1 ZINC000020860527 210364552 /nfs/dbraw/zinc/36/45/52/210364552.db2.gz GPMYOCKNOGFOMJ-KRWDZBQOSA-N 2 2 380.533 0.546 50 0 GCAALP CC(C)(C)C[N@H+]1CCNC(=O)[C@@H]1CC(=O)N1CCC([NH+]2CCOCC2)CC1 ZINC000020860527 210364557 /nfs/dbraw/zinc/36/45/57/210364557.db2.gz GPMYOCKNOGFOMJ-KRWDZBQOSA-N 2 2 380.533 0.546 50 0 GCAALP Cc1nonc1OCC[NH2+]Cc1cccc(OC[C@H](O)C[NH+]2CCOCC2)c1 ZINC000020451373 210336191 /nfs/dbraw/zinc/33/61/91/210336191.db2.gz COIAABKVKCAADX-QGZVFWFLSA-N 2 2 392.456 0.619 50 0 GCAALP Cc1ccc[nH+]c1N1CCN(C(=O)CC[N@@H+](C)[C@H]2CCS(=O)(=O)C2)CC1 ZINC000082091391 136173276 /nfs/dbraw/zinc/17/32/76/136173276.db2.gz GPJKJEZCWGHAGJ-INIZCTEOSA-N 2 2 380.514 0.548 50 0 GCAALP Cc1ccc[nH+]c1N1CCN(C(=O)CC[N@H+](C)[C@H]2CCS(=O)(=O)C2)CC1 ZINC000082091391 136173277 /nfs/dbraw/zinc/17/32/77/136173277.db2.gz GPJKJEZCWGHAGJ-INIZCTEOSA-N 2 2 380.514 0.548 50 0 GCAALP O=S1(=O)C[C@@H]2[NH2+]CCN(c3cc[nH+]c(N4CCc5sccc5C4)n3)[C@@H]2C1 ZINC000097492378 136188403 /nfs/dbraw/zinc/18/84/03/136188403.db2.gz YVORBBWANUOOCH-UONOGXRCSA-N 2 2 391.522 0.676 50 0 GCAALP CC(C)NC(=O)C[NH+]1CCN(c2cc(C3CC([NH3+])C3)nc(N(C)C)n2)CC1 ZINC000222776289 136205022 /nfs/dbraw/zinc/20/50/22/136205022.db2.gz SSCBLQDYSBNCIT-UHFFFAOYSA-N 2 2 375.521 0.394 50 0 GCAALP C[NH+]1CCN(c2cc(N3CCN(C(=O)COc4ccccc4)CC3)[nH+]cn2)CC1 ZINC000072438136 536420171 /nfs/dbraw/zinc/42/01/71/536420171.db2.gz HYTFGBNCDHOOAN-UHFFFAOYSA-N 2 2 396.495 0.956 50 0 GCAALP COCC[NH+]1CCC(CN(C)C(=O)Cn2nnnc2C[NH+]2CCCC2)CC1 ZINC000011878349 570590453 /nfs/dbraw/zinc/59/04/53/570590453.db2.gz TZHSXKVLJPPOSQ-UHFFFAOYSA-N 2 2 379.509 0.086 50 0 GCAALP Cc1ccccc1C[N@@H+]1CCNC(=O)[C@@H]1CC(=O)N(C)CC[NH+]1CCOCC1 ZINC000012074746 570605044 /nfs/dbraw/zinc/60/50/44/570605044.db2.gz OXDCZMBGILJACB-IBGZPJMESA-N 2 2 388.512 0.476 50 0 GCAALP Cc1ccccc1C[N@H+]1CCNC(=O)[C@@H]1CC(=O)N(C)CC[NH+]1CCOCC1 ZINC000012074746 570605047 /nfs/dbraw/zinc/60/50/47/570605047.db2.gz OXDCZMBGILJACB-IBGZPJMESA-N 2 2 388.512 0.476 50 0 GCAALP COCCn1c(C[NH+]2CCC3(CC2)CC(=O)NC(=O)C3)nnc1[C@H]1C[C@@H]([NH3+])C1 ZINC000244719017 570695148 /nfs/dbraw/zinc/69/51/48/570695148.db2.gz LVEBJAFSRPVQMQ-OKILXGFUSA-N 2 2 390.488 0.148 50 0 GCAALP CCOC(=O)N1CC[NH+](CCC(=O)N2CCN(c3cccc[nH+]3)CC2)CC1 ZINC000044849382 570980232 /nfs/dbraw/zinc/98/02/32/570980232.db2.gz TUTXZJIJXNPVQG-UHFFFAOYSA-N 2 2 375.473 0.894 50 0 GCAALP Cc1cccn2c(CC(=O)N3C[C@H](CO)C[C@H](C[NH+]4CCOCC4)C3)c[nH+]c12 ZINC000091325989 571003391 /nfs/dbraw/zinc/00/33/91/571003391.db2.gz OXFNXKPNZHHTCT-QZTJIDSGSA-N 2 2 386.496 0.974 50 0 GCAALP C[NH+](C)[C@@H](C(=O)N1CCN(CC[NH+]2CCOCC2)CC1)c1cccc(F)c1 ZINC000091536834 571013321 /nfs/dbraw/zinc/01/33/21/571013321.db2.gz MTAPEUBLCAZUJO-LJQANCHMSA-N 2 2 378.492 0.905 50 0 GCAALP COc1cc(C[N@@H+]2CCCOCC2)ccc1OC[C@@H](O)C[NH+]1CCOCC1 ZINC000095499883 571075698 /nfs/dbraw/zinc/07/56/98/571075698.db2.gz DQOFJQWQPABZAK-SFHVURJKSA-N 2 2 380.485 0.989 50 0 GCAALP COc1cc(C[N@H+]2CCCOCC2)ccc1OC[C@@H](O)C[NH+]1CCOCC1 ZINC000095499883 571075699 /nfs/dbraw/zinc/07/56/99/571075699.db2.gz DQOFJQWQPABZAK-SFHVURJKSA-N 2 2 380.485 0.989 50 0 GCAALP CCN1CC[NH+](C[C@@H](O)COc2ccc(C[N@H+](CC)CCO)cc2OC)CC1 ZINC000019743906 1188088585 /nfs/dbraw/zinc/08/85/85/1188088585.db2.gz QGIMMFXLQAEASG-LJQANCHMSA-N 2 2 395.544 0.887 50 0 GCAALP CCN1CC[NH+](C[C@@H](O)COc2ccc(C[N@@H+](CC)CCO)cc2OC)CC1 ZINC000019743906 1188088587 /nfs/dbraw/zinc/08/85/87/1188088587.db2.gz QGIMMFXLQAEASG-LJQANCHMSA-N 2 2 395.544 0.887 50 0 GCAALP COc1[nH]c2cn(C3CCCC3)c(=O)c-2cc1CNC(=O)C1([NH3+])CC[NH2+]CC1 ZINC000071419188 205283160 /nfs/dbraw/zinc/28/31/60/205283160.db2.gz ZCYYDRHIZIJLHA-UHFFFAOYSA-N 2 2 387.484 0.686 50 0 GCAALP O=C([C@@H]1CCC[N@@H+](C2CC[NH+](Cc3cccnc3)CC2)C1)N(CCO)CCO ZINC000071589629 205285010 /nfs/dbraw/zinc/28/50/10/205285010.db2.gz XPXDLPNBOZDHMW-LJQANCHMSA-N 2 2 390.528 0.571 50 0 GCAALP O=C([C@@H]1CCC[N@H+](C2CC[NH+](Cc3cccnc3)CC2)C1)N(CCO)CCO ZINC000071589629 205285013 /nfs/dbraw/zinc/28/50/13/205285013.db2.gz XPXDLPNBOZDHMW-LJQANCHMSA-N 2 2 390.528 0.571 50 0 GCAALP COCCn1c(C[N@@H+]2CCCN(c3ncccn3)CC2)nnc1[C@H]1C[C@@H]([NH3+])C1 ZINC000240936903 206127134 /nfs/dbraw/zinc/12/71/34/206127134.db2.gz SFQIYJXWQFTWNF-IYBDPMFKSA-N 2 2 386.504 0.632 50 0 GCAALP COCCn1c(C[N@H+]2CCCN(c3ncccn3)CC2)nnc1[C@H]1C[C@@H]([NH3+])C1 ZINC000240936903 206127139 /nfs/dbraw/zinc/12/71/39/206127139.db2.gz SFQIYJXWQFTWNF-IYBDPMFKSA-N 2 2 386.504 0.632 50 0 GCAALP COc1cc(=O)n2c(c1C(=O)N1CCC(c3[nH+]ccn3C)CC1)CC[NH2+]CC2 ZINC000095528807 211276075 /nfs/dbraw/zinc/27/60/75/211276075.db2.gz ZRCXOYPVUPTROT-UHFFFAOYSA-N 2 2 385.468 0.756 50 0 GCAALP CC[NH+](CC)C[C@@H](O)COc1cc(C[NH+]2CCN(C(N)=O)CC2)ccc1OC ZINC000095508500 211260298 /nfs/dbraw/zinc/26/02/98/211260298.db2.gz HMGOBRHESYDIMW-QGZVFWFLSA-N 2 2 394.516 0.973 50 0 GCAALP COCC[N@H+](C)CC(=O)N1CC[NH+](C)[C@@]2(C1)CCC(=O)N(CC1CC1)CC2 ZINC000095364467 211226079 /nfs/dbraw/zinc/22/60/79/211226079.db2.gz MDEVSYYQRANZTC-FQEVSTJZSA-N 2 2 380.533 0.500 50 0 GCAALP COCC[N@@H+](C)CC(=O)N1CC[NH+](C)[C@@]2(C1)CCC(=O)N(CC1CC1)CC2 ZINC000095364467 211226083 /nfs/dbraw/zinc/22/60/83/211226083.db2.gz MDEVSYYQRANZTC-FQEVSTJZSA-N 2 2 380.533 0.500 50 0 GCAALP COCC[NH+](C)CC(=O)N1CC[N@H+](C)[C@@]2(C1)CCC(=O)N(CC1CC1)CC2 ZINC000095364467 211226084 /nfs/dbraw/zinc/22/60/84/211226084.db2.gz MDEVSYYQRANZTC-FQEVSTJZSA-N 2 2 380.533 0.500 50 0 GCAALP COCC[NH+](C)CC(=O)N1CC[N@@H+](C)[C@@]2(C1)CCC(=O)N(CC1CC1)CC2 ZINC000095364467 211226088 /nfs/dbraw/zinc/22/60/88/211226088.db2.gz MDEVSYYQRANZTC-FQEVSTJZSA-N 2 2 380.533 0.500 50 0 GCAALP Cn1c(C[NH+](C)C)nnc1[C@H]1CCCN(C(=O)CN2CCC[N@H+](C)CC2)C1 ZINC000077517853 211136731 /nfs/dbraw/zinc/13/67/31/211136731.db2.gz OHCGNTVHDHZGOJ-INIZCTEOSA-N 2 2 377.537 0.220 50 0 GCAALP Cn1c(C[NH+](C)C)nnc1[C@H]1CCCN(C(=O)CN2CCC[N@@H+](C)CC2)C1 ZINC000077517853 211136736 /nfs/dbraw/zinc/13/67/36/211136736.db2.gz OHCGNTVHDHZGOJ-INIZCTEOSA-N 2 2 377.537 0.220 50 0 GCAALP CC(=O)c1[nH]c(C)c(C(=O)N2CC[NH2+]C[C@@H]2C(=O)N2CC[NH+](C)CC2)c1C ZINC000072168323 211080220 /nfs/dbraw/zinc/08/02/20/211080220.db2.gz XVHQNQLIQGMJFZ-OAHLLOKOSA-N 2 2 375.473 0.022 50 0 GCAALP CCOC(=O)[C@]12CCC[NH2+][C@@H]1CCN(C(=O)c1[nH]nc3c1C[N@H+](C)CC3)C2 ZINC000072153573 211078341 /nfs/dbraw/zinc/07/83/41/211078341.db2.gz DWDGYOCNQSNSBJ-BEFAXECRSA-N 2 2 375.473 0.545 50 0 GCAALP CCOC(=O)[C@]12CCC[NH2+][C@@H]1CCN(C(=O)c1[nH]nc3c1C[N@@H+](C)CC3)C2 ZINC000072153573 211078347 /nfs/dbraw/zinc/07/83/47/211078347.db2.gz DWDGYOCNQSNSBJ-BEFAXECRSA-N 2 2 375.473 0.545 50 0 GCAALP Cc1ccc(F)c(C(=O)N2CC[NH2+]C[C@@H]2C(=O)N2CC[NH+](C)CC2)c1Cl ZINC000072128042 211072430 /nfs/dbraw/zinc/07/24/30/211072430.db2.gz KCBIOJOJCLCTBV-CQSZACIVSA-N 2 2 382.867 0.976 50 0 GCAALP Cn1cc[nH+]c1CN1CCC([N@@H+]2CCC[C@H](C(=O)N3CCOCC3)C2)CC1 ZINC000067964967 211031725 /nfs/dbraw/zinc/03/17/25/211031725.db2.gz NHCSVVBFZOOMEO-KRWDZBQOSA-N 2 2 375.517 0.955 50 0 GCAALP Cn1cc[nH+]c1CN1CCC([N@H+]2CCC[C@H](C(=O)N3CCOCC3)C2)CC1 ZINC000067964967 211031728 /nfs/dbraw/zinc/03/17/28/211031728.db2.gz NHCSVVBFZOOMEO-KRWDZBQOSA-N 2 2 375.517 0.955 50 0 GCAALP CC(C)(C)C[N@@H+]1CCNC(=O)[C@@H]1CC(=O)N1CC[NH+](Cc2cccnc2)CC1 ZINC000020997304 210372000 /nfs/dbraw/zinc/37/20/00/210372000.db2.gz RYSRVFAIDWIRDQ-SFHVURJKSA-N 2 2 387.528 0.962 50 0 GCAALP CC(C)(C)C[N@H+]1CCNC(=O)[C@@H]1CC(=O)N1CC[NH+](Cc2cccnc2)CC1 ZINC000020997304 210372004 /nfs/dbraw/zinc/37/20/04/210372004.db2.gz RYSRVFAIDWIRDQ-SFHVURJKSA-N 2 2 387.528 0.962 50 0 GCAALP OC[C@H]1C[N@H+](Cc2cnc(N3CCOCC3)nc2)C[C@H]1C[NH+]1CCCCC1 ZINC000091625853 136176932 /nfs/dbraw/zinc/17/69/32/136176932.db2.gz JMUAKRQRVUOOMS-RTBURBONSA-N 2 2 375.517 0.839 50 0 GCAALP OC[C@H]1C[N@@H+](Cc2cnc(N3CCOCC3)nc2)C[C@H]1C[NH+]1CCCCC1 ZINC000091625853 136176933 /nfs/dbraw/zinc/17/69/33/136176933.db2.gz JMUAKRQRVUOOMS-RTBURBONSA-N 2 2 375.517 0.839 50 0 GCAALP C[NH+](C)CCNC(=O)[C@H]1C[N@H+](Cc2cnn(-c3ccccc3F)c2)CCO1 ZINC000072477227 222265077 /nfs/dbraw/zinc/26/50/77/222265077.db2.gz LQONBSXXTJEEOQ-GOSISDBHSA-N 2 2 375.448 0.890 50 0 GCAALP C[NH+](C)CCNC(=O)[C@H]1C[N@@H+](Cc2cnn(-c3ccccc3F)c2)CCO1 ZINC000072477227 222265084 /nfs/dbraw/zinc/26/50/84/222265084.db2.gz LQONBSXXTJEEOQ-GOSISDBHSA-N 2 2 375.448 0.890 50 0 GCAALP CC[N@@H+]1CCc2c(sc3c2c(NCC[NH+]2CCOCC2)nc2nnnn23)C1 ZINC000020533216 570265428 /nfs/dbraw/zinc/26/54/28/570265428.db2.gz NAVAQTAFLPBIKQ-UHFFFAOYSA-N 2 2 388.501 0.856 50 0 GCAALP CC[N@H+]1CCc2c(sc3c2c(NCC[NH+]2CCOCC2)nc2nnnn23)C1 ZINC000020533216 570265432 /nfs/dbraw/zinc/26/54/32/570265432.db2.gz NAVAQTAFLPBIKQ-UHFFFAOYSA-N 2 2 388.501 0.856 50 0 GCAALP CC[NH+]1CCN(c2nc(-c3cnc(N4CC[NH+](C)CC4)nc3C)cc(=O)[nH]2)CC1 ZINC000036235693 570561571 /nfs/dbraw/zinc/56/15/71/570561571.db2.gz HLFKLCRLXWJJPI-UHFFFAOYSA-N 2 2 398.515 0.429 50 0 GCAALP Cc1nc(N2CC[NH+](C)CC2)ncc1-c1cc(=O)[nH]c(N2CC[NH+](C)CC2)n1 ZINC000036235691 570561768 /nfs/dbraw/zinc/56/17/68/570561768.db2.gz QXEFXOKMHYHGIO-UHFFFAOYSA-N 2 2 384.488 0.039 50 0 GCAALP COCC[N@@H+]1CCC[C@H](CNC(=O)Cn2nnnc2C[NH+]2CCCCCC2)C1 ZINC000012092439 570607692 /nfs/dbraw/zinc/60/76/92/570607692.db2.gz RUMCPDRFAVZFEE-QGZVFWFLSA-N 2 2 393.536 0.524 50 0 GCAALP COCC[N@H+]1CCC[C@H](CNC(=O)Cn2nnnc2C[NH+]2CCCCCC2)C1 ZINC000012092439 570607694 /nfs/dbraw/zinc/60/76/94/570607694.db2.gz RUMCPDRFAVZFEE-QGZVFWFLSA-N 2 2 393.536 0.524 50 0 GCAALP O=C1CCCN1CC[NH2+]Cc1cccc(OC[C@H](O)C[NH+]2CCOCC2)c1 ZINC000014975959 570868626 /nfs/dbraw/zinc/86/86/26/570868626.db2.gz ISIDIIKCVZIHJC-GOSISDBHSA-N 2 2 377.485 0.471 50 0 GCAALP O=C(C[C@H]1C[NH2+]CCO1)N1CCC2(CCC(=O)N(CCc3c[nH+]c[nH]3)C2)CC1 ZINC000091504294 571011519 /nfs/dbraw/zinc/01/15/19/571011519.db2.gz TWRKWBIHEKHUDP-KRWDZBQOSA-N 2 2 389.500 0.562 50 0 GCAALP O=C(C[C@H]1C[NH2+]CCO1)N1CCC2(CCC(=O)N(CCc3c[nH]c[nH+]3)C2)CC1 ZINC000091504294 571011527 /nfs/dbraw/zinc/01/15/27/571011527.db2.gz TWRKWBIHEKHUDP-KRWDZBQOSA-N 2 2 389.500 0.562 50 0 GCAALP C[NH+]1CCC(Cc2nc(Cn3cc[nH+]c3)n([C@@H]3CCS(=O)(=O)C3)n2)CC1 ZINC000091595847 571017417 /nfs/dbraw/zinc/01/74/17/571017417.db2.gz ZAERTVDKZPFBQT-OAHLLOKOSA-N 2 2 378.502 0.767 50 0 GCAALP COc1ccc(C[N@@H+]2CCCOCC2)c(OC[C@H](O)CN2CC[NH+](C)CC2)c1 ZINC000095496807 571074457 /nfs/dbraw/zinc/07/44/57/571074457.db2.gz QQCQXFIZNGJTII-LJQANCHMSA-N 2 2 393.528 0.905 50 0 GCAALP COc1ccc(C[N@H+]2CCCOCC2)c(OC[C@H](O)CN2CC[NH+](C)CC2)c1 ZINC000095496807 571074459 /nfs/dbraw/zinc/07/44/59/571074459.db2.gz QQCQXFIZNGJTII-LJQANCHMSA-N 2 2 393.528 0.905 50 0 GCAALP COc1ccc(C[N@@H+]2CCCOCC2)c(OC[C@H](O)C[NH+]2CCN(C)CC2)c1 ZINC000095496807 571074461 /nfs/dbraw/zinc/07/44/61/571074461.db2.gz QQCQXFIZNGJTII-LJQANCHMSA-N 2 2 393.528 0.905 50 0 GCAALP COc1ccc(C[N@H+]2CCCOCC2)c(OC[C@H](O)C[NH+]2CCN(C)CC2)c1 ZINC000095496807 571074463 /nfs/dbraw/zinc/07/44/63/571074463.db2.gz QQCQXFIZNGJTII-LJQANCHMSA-N 2 2 393.528 0.905 50 0 GCAALP COc1ccc(OC[C@H](O)C[NH+](C)C)c(C[NH+]2CCN(C(=O)N(C)C)CC2)c1 ZINC000095526166 571090775 /nfs/dbraw/zinc/09/07/75/571090775.db2.gz KGUHMQDAMUPEBM-QGZVFWFLSA-N 2 2 394.516 0.796 50 0 GCAALP Cc1cccn2cc(CNC(=O)[C@H]3[C@@H]4CC[C@@]5(CN(CC[NH3+])C(=O)[C@@H]35)O4)[nH+]c12 ZINC000426413046 231217420 /nfs/dbraw/zinc/21/74/20/231217420.db2.gz VXSQUVZXAWBRTD-MFCZKXCZSA-N 2 2 383.452 0.224 50 0 GCAALP CC(=O)c1[nH]c(C)c(C(=O)N2CC[NH2+]C[C@H]2C(=O)N2CC[NH+](C)CC2)c1C ZINC000072168324 205315695 /nfs/dbraw/zinc/31/56/95/205315695.db2.gz XVHQNQLIQGMJFZ-HNNXBMFYSA-N 2 2 375.473 0.022 50 0 GCAALP CC[N@@H+]1CCC[C@H]1C(=O)N1CCC2(CC1)c1[nH+]c[nH]c1CCN2C(=O)COC ZINC000095524894 211270439 /nfs/dbraw/zinc/27/04/39/211270439.db2.gz KPKZOTPGUKBVDJ-INIZCTEOSA-N 2 2 389.500 0.743 50 0 GCAALP CC[N@H+]1CCC[C@H]1C(=O)N1CCC2(CC1)c1[nH+]c[nH]c1CCN2C(=O)COC ZINC000095524894 211270442 /nfs/dbraw/zinc/27/04/42/211270442.db2.gz KPKZOTPGUKBVDJ-INIZCTEOSA-N 2 2 389.500 0.743 50 0 GCAALP CC[NH+]1CCN(CCN2CC3(CC[NH+](Cc4ncc[nH]4)CC3)OC2=O)CC1 ZINC000072477264 211125074 /nfs/dbraw/zinc/12/50/74/211125074.db2.gz OLSVSYUBLNDNBN-UHFFFAOYSA-N 2 2 376.505 0.834 50 0 GCAALP CC(=O)NCC[NH+]1CCC([N@@H+]2CCC[C@H](C(=O)N3CC[NH+](C)CC3)C2)CC1 ZINC000071615053 211052212 /nfs/dbraw/zinc/05/22/12/211052212.db2.gz ILYAMPJXXCLDAO-SFHVURJKSA-N 3 2 379.549 0.073 50 0 GCAALP CC(=O)NCC[NH+]1CCC([N@H+]2CCC[C@H](C(=O)N3CC[NH+](C)CC3)C2)CC1 ZINC000071615053 211052218 /nfs/dbraw/zinc/05/22/18/211052218.db2.gz ILYAMPJXXCLDAO-SFHVURJKSA-N 3 2 379.549 0.073 50 0 GCAALP COc1ccc(C[NH2+]CCN(C)C)c(OC[C@H](O)CN2CC[NH+](C)CC2)c1 ZINC000020601713 210350154 /nfs/dbraw/zinc/35/01/54/210350154.db2.gz NDGWYCRUGIOJIS-GOSISDBHSA-N 2 2 380.533 0.334 50 0 GCAALP O=C(NCc1ccc[nH+]c1N1CCOCC1)c1cn(C[C@@H]2CCC[NH2+]C2)nn1 ZINC000067690317 136164711 /nfs/dbraw/zinc/16/47/11/136164711.db2.gz BBYYFZSDEORARU-OAHLLOKOSA-N 2 2 385.472 0.439 50 0 GCAALP COc1cc(C[NH2+]CCc2cn[nH]c2)ccc1OC[C@@H](O)C[NH+]1CCOCC1 ZINC000023339682 570355477 /nfs/dbraw/zinc/35/54/77/570355477.db2.gz LGWOKEFBBWFLFZ-SFHVURJKSA-N 2 2 390.484 0.823 50 0 GCAALP Cn1ccnc1C[N@@H+]1C[C@@H](CN2CC[NH+](C)CC2)C[C@@H](C(=O)N2CCCC2)C1 ZINC000023352358 570355864 /nfs/dbraw/zinc/35/58/64/570355864.db2.gz CYZXCLMBSFFGMG-RTBURBONSA-N 2 2 388.560 0.728 50 0 GCAALP Cn1ccnc1C[N@H+]1C[C@@H](CN2CC[NH+](C)CC2)C[C@@H](C(=O)N2CCCC2)C1 ZINC000023352358 570355868 /nfs/dbraw/zinc/35/58/68/570355868.db2.gz CYZXCLMBSFFGMG-RTBURBONSA-N 2 2 388.560 0.728 50 0 GCAALP C[NH+](C)CCNC(=O)C(=O)NC[C@@H](c1cccnc1)[N@@H+]1CCc2ccccc2C1 ZINC000022906666 570563633 /nfs/dbraw/zinc/56/36/33/570563633.db2.gz DIVMUONMBGRQEM-FQEVSTJZSA-N 2 2 395.507 0.975 50 0 GCAALP C[NH+](C)CCNC(=O)C(=O)NC[C@@H](c1cccnc1)[N@H+]1CCc2ccccc2C1 ZINC000022906666 570563634 /nfs/dbraw/zinc/56/36/34/570563634.db2.gz DIVMUONMBGRQEM-FQEVSTJZSA-N 2 2 395.507 0.975 50 0 GCAALP Cc1cc(N2CCN(C(=O)Cn3nnnc3C[NH+]3CCCC3)CC2)cc(C)[nH+]1 ZINC000012596165 570689090 /nfs/dbraw/zinc/68/90/90/570689090.db2.gz XXLXJGLFEFABIN-UHFFFAOYSA-N 2 2 384.488 0.630 50 0 GCAALP Nc1nc(N2CCC([N@@H+]3CCC[C@@H](CO)C3)CC2)cc(N2CCOCC2)[nH+]1 ZINC000065393552 570764462 /nfs/dbraw/zinc/76/44/62/570764462.db2.gz FBVYYTOWGGVKDP-OAHLLOKOSA-N 2 2 376.505 0.569 50 0 GCAALP Nc1nc(N2CCC([N@H+]3CCC[C@@H](CO)C3)CC2)cc(N2CCOCC2)[nH+]1 ZINC000065393552 570764465 /nfs/dbraw/zinc/76/44/65/570764465.db2.gz FBVYYTOWGGVKDP-OAHLLOKOSA-N 2 2 376.505 0.569 50 0 GCAALP Nc1nc(N2CCOCC2)cc(N2CCC([N@@H+]3CCC[C@@H](CO)C3)CC2)[nH+]1 ZINC000065393552 570764468 /nfs/dbraw/zinc/76/44/68/570764468.db2.gz FBVYYTOWGGVKDP-OAHLLOKOSA-N 2 2 376.505 0.569 50 0 GCAALP Nc1nc(N2CCOCC2)cc(N2CCC([N@H+]3CCC[C@@H](CO)C3)CC2)[nH+]1 ZINC000065393552 570764470 /nfs/dbraw/zinc/76/44/70/570764470.db2.gz FBVYYTOWGGVKDP-OAHLLOKOSA-N 2 2 376.505 0.569 50 0 GCAALP CC1CC[NH+](Cc2nnnn2CCCC(=O)N2CC[N@@H+]3CCC[C@H]3C2)CC1 ZINC000014953343 570865783 /nfs/dbraw/zinc/86/57/83/570865783.db2.gz OXPQZEDIPNPWJQ-KRWDZBQOSA-N 2 2 375.521 0.992 50 0 GCAALP CC1CC[NH+](Cc2nnnn2CCCC(=O)N2CC[N@H+]3CCC[C@H]3C2)CC1 ZINC000014953343 570865786 /nfs/dbraw/zinc/86/57/86/570865786.db2.gz OXPQZEDIPNPWJQ-KRWDZBQOSA-N 2 2 375.521 0.992 50 0 GCAALP CC[NH+]1CCN(c2ncc(C(=O)NCCC[NH+]3CCOCC3)c(C)n2)CC1 ZINC000015778125 570904100 /nfs/dbraw/zinc/90/41/00/570904100.db2.gz IDIKJODPMOVQCC-UHFFFAOYSA-N 2 2 376.505 0.379 50 0 GCAALP CCC(=O)N1CCc2[nH]c[nH+]c2C12CCN(C(=O)C[C@@H]1C[NH2+]CCO1)CC2 ZINC000091665675 571025503 /nfs/dbraw/zinc/02/55/03/571025503.db2.gz ZPMDWVWUJIAZNV-CQSZACIVSA-N 2 2 375.473 0.401 50 0 GCAALP COCC(=O)N1CCc2[nH]c[nH+]c2C12CCN(C(=O)[C@H]1CC[C@@H]([NH3+])C1)CC2 ZINC000092019415 571040914 /nfs/dbraw/zinc/04/09/14/571040914.db2.gz MCUXFBCJABEEHN-UONOGXRCSA-N 2 2 375.473 0.386 50 0 GCAALP O=C(C[C@H]1C[NH2+]CCO1)N1CCC2(CC1)c1[nH+]c[nH]c1CCN2C(=O)C1CC1 ZINC000095522791 571088358 /nfs/dbraw/zinc/08/83/58/571088358.db2.gz SBGOMONATXYRCA-HNNXBMFYSA-N 2 2 387.484 0.401 50 0 GCAALP CCN1CC[NH+](C[C@H](O)COc2ccc(C[N@H+](C)CCO)cc2OC)CC1 ZINC000020598240 1188105120 /nfs/dbraw/zinc/10/51/20/1188105120.db2.gz JTPNQGCZRIBFDE-SFHVURJKSA-N 2 2 381.517 0.497 50 0 GCAALP CCN1CC[NH+](C[C@H](O)COc2ccc(C[N@@H+](C)CCO)cc2OC)CC1 ZINC000020598240 1188105124 /nfs/dbraw/zinc/10/51/24/1188105124.db2.gz JTPNQGCZRIBFDE-SFHVURJKSA-N 2 2 381.517 0.497 50 0 GCAALP CCN1CC[NH+](C[C@@H](O)COc2ccc(C[N@H+](C)CCO)cc2OC)CC1 ZINC000020598239 1188105214 /nfs/dbraw/zinc/10/52/14/1188105214.db2.gz JTPNQGCZRIBFDE-GOSISDBHSA-N 2 2 381.517 0.497 50 0 GCAALP CCN1CC[NH+](C[C@@H](O)COc2ccc(C[N@@H+](C)CCO)cc2OC)CC1 ZINC000020598239 1188105218 /nfs/dbraw/zinc/10/52/18/1188105218.db2.gz JTPNQGCZRIBFDE-GOSISDBHSA-N 2 2 381.517 0.497 50 0 GCAALP Cc1cc(C(=O)N2CCC3(C[C@@H](C(=O)N4CC[NH+](C)CC4)[N@H+](C)C3)CC2)no1 ZINC000675009643 1189663148 /nfs/dbraw/zinc/66/31/48/1189663148.db2.gz CXRMDNKBCZQFLV-KRWDZBQOSA-N 2 2 389.500 0.684 50 0 GCAALP Cc1cc(C(=O)N2CCC3(C[C@@H](C(=O)N4CC[NH+](C)CC4)[N@@H+](C)C3)CC2)no1 ZINC000675009643 1189663153 /nfs/dbraw/zinc/66/31/53/1189663153.db2.gz CXRMDNKBCZQFLV-KRWDZBQOSA-N 2 2 389.500 0.684 50 0 GCAALP O=C(Cn1cc[nH+]c1)NC[C@H]1CN(C2CC[NH+](C3CCC3)CC2)C(=O)CO1 ZINC000426727523 1193978100 /nfs/dbraw/zinc/97/81/00/1193978100.db2.gz RBWXUWBBOPHYAU-KRWDZBQOSA-N 2 2 375.473 0.244 50 0 GCAALP Cc1c[nH+]ccc1NCCNC(=O)C[C@@H]1C(=O)NCC[N@H+]1Cc1ccccc1 ZINC000827801721 1201708342 /nfs/dbraw/zinc/70/83/42/1201708342.db2.gz WVMSHCZURAXMKY-LJQANCHMSA-N 2 2 381.480 0.731 50 0 GCAALP Cc1c[nH+]ccc1NCCNC(=O)C[C@@H]1C(=O)NCC[N@@H+]1Cc1ccccc1 ZINC000827801721 1201708345 /nfs/dbraw/zinc/70/83/45/1201708345.db2.gz WVMSHCZURAXMKY-LJQANCHMSA-N 2 2 381.480 0.731 50 0 GCAALP CC[NH+](CC)CCNC(=O)[C@H](C1CCCC1)[NH+]1CCN(C(=O)COC)CC1 ZINC000036256310 1201818286 /nfs/dbraw/zinc/81/82/86/1201818286.db2.gz WPTKOVMYSXAYIK-IBGZPJMESA-N 2 2 382.549 0.794 50 0 GCAALP COc1ccc(OC[C@@H](O)C[NH+]2CCC(O)CC2)c(C[NH+]2CCOCC2)c1 ZINC000011817437 204353585 /nfs/dbraw/zinc/35/35/85/204353585.db2.gz NLAIXGGFHMOGDB-SFHVURJKSA-N 2 2 380.485 0.724 50 0 GCAALP COc1ccccc1N1CCN(c2[nH+]cccc2CNC(=O)[C@@H]([NH3+])CO)CC1 ZINC000067713088 205256913 /nfs/dbraw/zinc/25/69/13/205256913.db2.gz DIUJTRPQKOUFTR-INIZCTEOSA-N 2 2 385.468 0.353 50 0 GCAALP CC(=O)NCC[NH+]1CCC([N@@H+]2CCC[C@@H](C(=O)N3CC[NH+](C)CC3)C2)CC1 ZINC000071615056 205285164 /nfs/dbraw/zinc/28/51/64/205285164.db2.gz ILYAMPJXXCLDAO-GOSISDBHSA-N 3 2 379.549 0.073 50 0 GCAALP CC(=O)NCC[NH+]1CCC([N@H+]2CCC[C@@H](C(=O)N3CC[NH+](C)CC3)C2)CC1 ZINC000071615056 205285169 /nfs/dbraw/zinc/28/51/69/205285169.db2.gz ILYAMPJXXCLDAO-GOSISDBHSA-N 3 2 379.549 0.073 50 0 GCAALP Cc1c(C(=O)N2CCCC[C@@H]2C[NH+]2CCOCC2)nnn1C1CC[NH2+]CC1 ZINC000237732988 205684572 /nfs/dbraw/zinc/68/45/72/205684572.db2.gz HRLBSXUAFYEBLU-QGZVFWFLSA-N 2 2 376.505 0.838 50 0 GCAALP CCn1c(CN2CC[NH+](CC(=O)N3CCCCC3)CC2)nnc1[C@H]1C[C@@H]([NH3+])C1 ZINC000253378465 206144867 /nfs/dbraw/zinc/14/48/67/206144867.db2.gz GJMULBMVMVACJN-CALCHBBNSA-N 2 2 389.548 0.633 50 0 GCAALP COCCn1c(C[NH+]2CCC(N3CCCC3=O)CC2)nnc1[C@H]1C[C@@H]([NH3+])C1 ZINC000243932495 206128774 /nfs/dbraw/zinc/12/87/74/206128774.db2.gz BWCQERCAIFGENR-GASCZTMLSA-N 2 2 376.505 0.716 50 0 GCAALP Nc1[nH+]cccc1CNS(=O)(=O)c1cccc(C(=O)N2CC[NH2+]CC2)c1 ZINC000097179455 211362644 /nfs/dbraw/zinc/36/26/44/211362644.db2.gz ZKFSMXGAOUSWFO-UHFFFAOYSA-N 2 2 375.454 0.188 50 0 GCAALP Cc1noc(C)c1CN1C(=O)[C@H]2CC[C@@H]1C[N@@H+](CC(=O)N1CC[NH2+]CC1)C2 ZINC000091951254 211212485 /nfs/dbraw/zinc/21/24/85/211212485.db2.gz IIEHYEADIASQSL-JKSUJKDBSA-N 2 2 375.473 0.146 50 0 GCAALP Cc1noc(C)c1CN1C(=O)[C@H]2CC[C@@H]1C[N@H+](CC(=O)N1CC[NH2+]CC1)C2 ZINC000091951254 211212488 /nfs/dbraw/zinc/21/24/88/211212488.db2.gz IIEHYEADIASQSL-JKSUJKDBSA-N 2 2 375.473 0.146 50 0 GCAALP CN(C)Cc1nnc(C2CCN(C(=O)C3([NH3+])CC[NH2+]CC3)CC2)n1C1CC1 ZINC000082139279 211161122 /nfs/dbraw/zinc/16/11/22/211161122.db2.gz QFUAUERDQDNTBW-UHFFFAOYSA-N 2 2 375.521 0.462 50 0 GCAALP CC(=O)N1CCc2c([nH+]c(N(C)C)nc2NCCC[N@@H+]2CCC[C@H](O)C2)C1 ZINC000077452000 211135140 /nfs/dbraw/zinc/13/51/40/211135140.db2.gz MNRJRXVESJTMQE-HNNXBMFYSA-N 2 2 376.505 0.706 50 0 GCAALP CC(=O)N1CCc2c([nH+]c(N(C)C)nc2NCCC[N@H+]2CCC[C@H](O)C2)C1 ZINC000077452000 211135142 /nfs/dbraw/zinc/13/51/42/211135142.db2.gz MNRJRXVESJTMQE-HNNXBMFYSA-N 2 2 376.505 0.706 50 0 GCAALP CC[C@H]([NH3+])C(=O)N1CCc2cc(S(=O)(=O)N3CC[NH+](C)CC3)ccc2C1 ZINC000077455159 211134201 /nfs/dbraw/zinc/13/42/01/211134201.db2.gz XCLLPCFUKHSTMA-KRWDZBQOSA-N 2 2 380.514 0.245 50 0 GCAALP [NH3+]CCn1cc(C(=O)N2CC[NH+](CCCOc3ccc(F)cc3)CC2)nn1 ZINC000077341065 211130338 /nfs/dbraw/zinc/13/03/38/211130338.db2.gz KZQRARDBNYJWQT-UHFFFAOYSA-N 2 2 376.436 0.603 50 0 GCAALP CC[NH+]1CCN(CCN2CC3(CC[NH+]([C@@H]4CCC[NH2+]C4)CC3)OC2=O)CC1 ZINC000072435544 211119757 /nfs/dbraw/zinc/11/97/57/211119757.db2.gz STHSQXCXDBCAMF-GOSISDBHSA-N 3 2 379.549 0.663 50 0 GCAALP O=C(NC1CC1)[C@H]1CCC[N@@H+](C2CCN(c3cc(NCCO)[nH+]cn3)CC2)C1 ZINC000071757288 136166273 /nfs/dbraw/zinc/16/62/73/136166273.db2.gz LZMLIJFEGSTHBB-HNNXBMFYSA-N 2 2 388.516 0.840 50 0 GCAALP O=C(NC1CC1)[C@H]1CCC[N@H+](C2CCN(c3cc(NCCO)[nH+]cn3)CC2)C1 ZINC000071757288 136166274 /nfs/dbraw/zinc/16/62/74/136166274.db2.gz LZMLIJFEGSTHBB-HNNXBMFYSA-N 2 2 388.516 0.840 50 0 GCAALP O=C(NC1CC1)[C@H]1CCC[N@@H+](C2CCN(c3cc(NCCO)nc[nH+]3)CC2)C1 ZINC000071757288 136166275 /nfs/dbraw/zinc/16/62/75/136166275.db2.gz LZMLIJFEGSTHBB-HNNXBMFYSA-N 2 2 388.516 0.840 50 0 GCAALP O=C(NC1CC1)[C@H]1CCC[N@H+](C2CCN(c3cc(NCCO)nc[nH+]3)CC2)C1 ZINC000071757288 136166276 /nfs/dbraw/zinc/16/62/76/136166276.db2.gz LZMLIJFEGSTHBB-HNNXBMFYSA-N 2 2 388.516 0.840 50 0 GCAALP CNc1cc[nH+]c(N2CCC(c3nnc(CN4CC[NH+](C)CC4)n3C)CC2)n1 ZINC000096133369 136184094 /nfs/dbraw/zinc/18/40/94/136184094.db2.gz WRGOIXJOOIYAPP-UHFFFAOYSA-N 2 2 385.520 0.778 50 0 GCAALP COc1cc(C[NH+]2CCC(N3CC[NH+](CCO)CC3)CC2)cc(OC)c1O ZINC000020064661 570238469 /nfs/dbraw/zinc/23/84/69/570238469.db2.gz XAHIOXUPRRFQEP-UHFFFAOYSA-N 2 2 379.501 0.984 50 0 GCAALP O=C(N[C@@H](Cn1cc[nH+]c1)c1ccccc1)c1cn(CC[NH+]2CCOCC2)nn1 ZINC000020776911 570280063 /nfs/dbraw/zinc/28/00/63/570280063.db2.gz LSDGASIFMCDRGS-SFHVURJKSA-N 2 2 395.467 0.978 50 0 GCAALP O=C(N[C@@H]1CC[NH2+]C1)c1cccc(S(=O)(=O)NCCCc2[nH]cc[nH+]2)c1 ZINC000216031231 570294946 /nfs/dbraw/zinc/29/49/46/570294946.db2.gz MPDPQEDMDOKMHN-CQSZACIVSA-N 2 2 377.470 0.413 50 0 GCAALP O=C(N[C@H]1CC[NH2+]C1)c1cccc(S(=O)(=O)NCCCc2[nH]cc[nH+]2)c1 ZINC000216031279 570295007 /nfs/dbraw/zinc/29/50/07/570295007.db2.gz MPDPQEDMDOKMHN-AWEZNQCLSA-N 2 2 377.470 0.413 50 0 GCAALP COc1cc(C[NH2+]CCc2cn[nH]c2)ccc1OC[C@H](O)C[NH+]1CCOCC1 ZINC000023339684 570355239 /nfs/dbraw/zinc/35/52/39/570355239.db2.gz LGWOKEFBBWFLFZ-GOSISDBHSA-N 2 2 390.484 0.823 50 0 GCAALP COCC(=O)N1CC[NH+]([C@H](C(=O)NCC[NH+]2CCCCC2)C2CCCC2)CC1 ZINC000036255050 570588654 /nfs/dbraw/zinc/58/86/54/570588654.db2.gz SIZPTAIFXLCGNC-FQEVSTJZSA-N 2 2 394.560 0.938 50 0 GCAALP COCC(=O)N1CC[NH+]([C@@H](C(=O)NCC[NH+]2CCCCC2)C2CCCC2)CC1 ZINC000036255051 570588711 /nfs/dbraw/zinc/58/87/11/570588711.db2.gz SIZPTAIFXLCGNC-HXUWFJFHSA-N 2 2 394.560 0.938 50 0 GCAALP CN(C[C@H]1Cc2ccccc2C[N@@H+]1C)C(=O)Cn1nnnc1C[NH+]1CCCC1 ZINC000012386152 570650920 /nfs/dbraw/zinc/65/09/20/570650920.db2.gz DUKHHBQCCPHLJJ-GOSISDBHSA-N 2 2 383.500 0.784 50 0 GCAALP CN(C[C@H]1Cc2ccccc2C[N@H+]1C)C(=O)Cn1nnnc1C[NH+]1CCCC1 ZINC000012386152 570650925 /nfs/dbraw/zinc/65/09/25/570650925.db2.gz DUKHHBQCCPHLJJ-GOSISDBHSA-N 2 2 383.500 0.784 50 0 GCAALP Cc1[nH+]ccn1CCN(C)C(=O)[C@H]1CCC(=O)N(CCC[NH+]2CCOCC2)C1 ZINC000012439594 570663580 /nfs/dbraw/zinc/66/35/80/570663580.db2.gz JHTCXAGVRWORHV-SFHVURJKSA-N 2 2 391.516 0.611 50 0 GCAALP O=C1N[C@@H](Cc2c[nH+]c[nH]2)C(=O)N2CC[N@H+](Cc3cccc4ncccc34)C[C@H]12 ZINC000014541142 570849230 /nfs/dbraw/zinc/84/92/30/570849230.db2.gz KJULVXQMMBNJHD-RBUKOAKNSA-N 2 2 390.447 0.712 50 0 GCAALP O=C1N[C@@H](Cc2c[nH+]c[nH]2)C(=O)N2CC[N@@H+](Cc3cccc4ncccc34)C[C@H]12 ZINC000014541142 570849233 /nfs/dbraw/zinc/84/92/33/570849233.db2.gz KJULVXQMMBNJHD-RBUKOAKNSA-N 2 2 390.447 0.712 50 0 GCAALP O=C1N[C@@H](Cc2c[nH]c[nH+]2)C(=O)N2CC[N@H+](Cc3cccc4ncccc34)C[C@H]12 ZINC000014541142 570849234 /nfs/dbraw/zinc/84/92/34/570849234.db2.gz KJULVXQMMBNJHD-RBUKOAKNSA-N 2 2 390.447 0.712 50 0 GCAALP O=C1N[C@@H](Cc2c[nH]c[nH+]2)C(=O)N2CC[N@@H+](Cc3cccc4ncccc34)C[C@H]12 ZINC000014541142 570849238 /nfs/dbraw/zinc/84/92/38/570849238.db2.gz KJULVXQMMBNJHD-RBUKOAKNSA-N 2 2 390.447 0.712 50 0 GCAALP C[NH+](C)[C@H](C(=O)N1CCN(CC[NH+]2CCOCC2)CC1)c1cccc(F)c1 ZINC000091536833 571013111 /nfs/dbraw/zinc/01/31/11/571013111.db2.gz MTAPEUBLCAZUJO-IBGZPJMESA-N 2 2 378.492 0.905 50 0 GCAALP CC[C@@H](Cn1cc[nH+]c1)NC(=O)N1CCC([NH+]2CCN(CCO)CC2)CC1 ZINC000426371956 1193777772 /nfs/dbraw/zinc/77/77/72/1193777772.db2.gz FUCDBUZAAGIEDA-KRWDZBQOSA-N 2 2 378.521 0.446 50 0 GCAALP Cc1cc(=O)n(CC[N@@H+]2CCOC3(CC[NH+](Cc4c[nH]cn4)CC3)C2)c(=O)[nH]1 ZINC000825119500 1201655335 /nfs/dbraw/zinc/65/53/35/1201655335.db2.gz HSSQTFGBAWPAJQ-UHFFFAOYSA-N 2 2 388.472 0.347 50 0 GCAALP Cc1cc(=O)n(CC[N@H+]2CCOC3(CC[NH+](Cc4c[nH]cn4)CC3)C2)c(=O)[nH]1 ZINC000825119500 1201655336 /nfs/dbraw/zinc/65/53/36/1201655336.db2.gz HSSQTFGBAWPAJQ-UHFFFAOYSA-N 2 2 388.472 0.347 50 0 GCAALP CCCn1c(=O)c2c(nc3n2CC(C)=[NH+]N3CC[NH+]2CCCCC2)n(C)c1=O ZINC000010386965 209338666 /nfs/dbraw/zinc/33/86/66/209338666.db2.gz FLMGDIKGHMXIES-UHFFFAOYSA-N 2 2 387.488 0.989 50 0 GCAALP C[NH+]1CCC2(CC1)CN(C(=O)Cn1nnc3ccccc3c1=O)CCC[N@@H+]2C ZINC000067714437 205257339 /nfs/dbraw/zinc/25/73/39/205257339.db2.gz AKFWEHUXHSPGDD-UHFFFAOYSA-N 2 2 384.484 0.420 50 0 GCAALP C[NH+]1CCC2(CC1)CN(C(=O)Cn1nnc3ccccc3c1=O)CCC[N@H+]2C ZINC000067714437 205257343 /nfs/dbraw/zinc/25/73/43/205257343.db2.gz AKFWEHUXHSPGDD-UHFFFAOYSA-N 2 2 384.484 0.420 50 0 GCAALP COCCn1c(C[NH+]2CCC3(CC(=O)N(C)C3)CC2)nnc1[C@H]1C[C@@H]([NH3+])C1 ZINC000244899855 206133570 /nfs/dbraw/zinc/13/35/70/206133570.db2.gz ZRNAAHNDPLHMFF-GASCZTMLSA-N 2 2 376.505 0.574 50 0 GCAALP Cc1c[nH]c(CN(C)C(=O)c2ccc(S(=O)(=O)N3CC[C@@H]([NH3+])C3)cc2)[nH+]1 ZINC000091895584 211209893 /nfs/dbraw/zinc/20/98/93/211209893.db2.gz NSIFNJDYDSLHOD-CQSZACIVSA-N 2 2 377.470 0.712 50 0 GCAALP Cc1c[nH]c(CN(C)C(=O)c2ccc(S(=O)(=O)N3CC[C@H]([NH3+])C3)cc2)[nH+]1 ZINC000091895575 211209689 /nfs/dbraw/zinc/20/96/89/211209689.db2.gz NSIFNJDYDSLHOD-AWEZNQCLSA-N 2 2 377.470 0.712 50 0 GCAALP C[NH2+]CCN1C(=O)CC[C@H]2C[N@@H+](CCS(=O)(=O)c3ccccc3)CC[C@H]21 ZINC000077518915 211136958 /nfs/dbraw/zinc/13/69/58/211136958.db2.gz MVEWYHRHWCPZSK-FUHWJXTLSA-N 2 2 379.526 0.993 50 0 GCAALP C[NH2+]CCN1C(=O)CC[C@H]2C[N@H+](CCS(=O)(=O)c3ccccc3)CC[C@H]21 ZINC000077518915 211136959 /nfs/dbraw/zinc/13/69/59/211136959.db2.gz MVEWYHRHWCPZSK-FUHWJXTLSA-N 2 2 379.526 0.993 50 0 GCAALP Nc1[nH+]c(N2CCCn3nc(C[NH+]4CCSCC4)cc3C2)cc2nncn21 ZINC000072427931 211118264 /nfs/dbraw/zinc/11/82/64/211118264.db2.gz LDGIOWQMAMUDNG-UHFFFAOYSA-N 2 2 385.501 0.862 50 0 GCAALP Cn1cc[nH+]c1CN(CCO)C(=O)C[C@H]1C(=O)NCC[N@H+]1CC1CCCCC1 ZINC000072171504 211081771 /nfs/dbraw/zinc/08/17/71/211081771.db2.gz GZDIXNMDBHBXIT-KRWDZBQOSA-N 2 2 391.516 0.512 50 0 GCAALP Cn1cc[nH+]c1CN(CCO)C(=O)C[C@H]1C(=O)NCC[N@@H+]1CC1CCCCC1 ZINC000072171504 211081774 /nfs/dbraw/zinc/08/17/74/211081774.db2.gz GZDIXNMDBHBXIT-KRWDZBQOSA-N 2 2 391.516 0.512 50 0 GCAALP CC[N@H+](C)CC(=O)N1CCC([NH+]2CCC[C@H](C(=O)N3CC[NH+](C)CC3)C2)CC1 ZINC000071776367 211062481 /nfs/dbraw/zinc/06/24/81/211062481.db2.gz LMGZVFPATSEDAN-SFHVURJKSA-N 3 2 393.576 0.415 50 0 GCAALP CC[N@@H+](C)CC(=O)N1CCC([NH+]2CCC[C@H](C(=O)N3CC[NH+](C)CC3)C2)CC1 ZINC000071776367 211062483 /nfs/dbraw/zinc/06/24/83/211062483.db2.gz LMGZVFPATSEDAN-SFHVURJKSA-N 3 2 393.576 0.415 50 0 GCAALP CC[NH+](C)CC(=O)N1CCC([N@@H+]2CCC[C@H](C(=O)N3CC[NH+](C)CC3)C2)CC1 ZINC000071776367 211062486 /nfs/dbraw/zinc/06/24/86/211062486.db2.gz LMGZVFPATSEDAN-SFHVURJKSA-N 3 2 393.576 0.415 50 0 GCAALP CC[NH+](C)CC(=O)N1CCC([N@H+]2CCC[C@H](C(=O)N3CC[NH+](C)CC3)C2)CC1 ZINC000071776367 211062487 /nfs/dbraw/zinc/06/24/87/211062487.db2.gz LMGZVFPATSEDAN-SFHVURJKSA-N 3 2 393.576 0.415 50 0 GCAALP CC(C)CC[N@@H+]1CCNC(=O)[C@H]1CC(=O)N1CC[NH+](Cc2cccnc2)CC1 ZINC000020208251 210322422 /nfs/dbraw/zinc/32/24/22/210322422.db2.gz SAKYYWBYZGPCND-LJQANCHMSA-N 2 2 387.528 0.962 50 0 GCAALP CC(C)CC[N@H+]1CCNC(=O)[C@H]1CC(=O)N1CC[NH+](Cc2cccnc2)CC1 ZINC000020208251 210322424 /nfs/dbraw/zinc/32/24/24/210322424.db2.gz SAKYYWBYZGPCND-LJQANCHMSA-N 2 2 387.528 0.962 50 0 GCAALP COc1cc(N2CC[C@@H]([NH+]3CCN(c4ccccn4)CC3)[C@H](O)C2)nc(N)[nH+]1 ZINC000071774698 136166702 /nfs/dbraw/zinc/16/67/02/136166702.db2.gz KYJABRUGUHVPSF-HUUCEWRRSA-N 2 2 385.472 0.224 50 0 GCAALP CN(Cc1nccs1)c1nc(N2CC[NH2+][C@H]3CS(=O)(=O)C[C@H]32)cc[nH+]1 ZINC000077338648 136171915 /nfs/dbraw/zinc/17/19/15/136171915.db2.gz MOZCVLGGYWKUDU-NWDGAFQWSA-N 2 2 380.499 0.145 50 0 GCAALP CC[NH+]1CCN(CCNC(=O)CCc2cc[nH+]c(N3CCOCC3)c2)CC1 ZINC000065269874 535699916 /nfs/dbraw/zinc/69/99/16/535699916.db2.gz KKKZOBRMLHINOU-UHFFFAOYSA-N 2 2 375.517 0.605 50 0 GCAALP [NH3+]C[C@@H]1CCCCN1C(=O)c1cccc(S(=O)(=O)NCc2[nH]cc[nH+]2)c1 ZINC000216429916 570301790 /nfs/dbraw/zinc/30/17/90/570301790.db2.gz AWOMPLVKFMVLLD-AWEZNQCLSA-N 2 2 377.470 0.842 50 0 GCAALP COCC[NH+]1CCC(C(=O)OC(C)(C)C)(S(=O)(=O)N2CC[NH2+]CC2)CC1 ZINC000147411006 570537961 /nfs/dbraw/zinc/53/79/61/570537961.db2.gz RYNMREHGKBTOKD-UHFFFAOYSA-N 2 2 391.534 0.044 50 0 GCAALP CCn1c(CN2CC[NH+](CC(=O)N3CCCC3)CC2)nnc1[C@H]1C[C@H]([NH3+])C1 ZINC000244858665 570697394 /nfs/dbraw/zinc/69/73/94/570697394.db2.gz VPUZNVSOBLJCMY-WKILWMFISA-N 2 2 375.521 0.243 50 0 GCAALP C[NH+](C)CCNc1c(=O)c(=O)c1NC[C@@H](c1ccccc1)N1CC[NH+](C)CC1 ZINC000101697180 570829172 /nfs/dbraw/zinc/82/91/72/570829172.db2.gz GOGLKNHVNXMXEN-KRWDZBQOSA-N 2 2 385.512 0.657 50 0 GCAALP O=C(C1CCC1)N1CCc2[nH]c[nH+]c2C12CCN(C(=O)[C@H]1C[C@H](O)C[NH2+]1)CC2 ZINC000092022742 571041518 /nfs/dbraw/zinc/04/15/18/571041518.db2.gz QZQQOJFGCPEFHU-GOEBONIOSA-N 2 2 387.484 0.135 50 0 GCAALP COc1ccc(C[NH+]2CCN(C(N)=O)CC2)cc1OC[C@H](O)C[N@H+](C)C(C)C ZINC000095499728 571075711 /nfs/dbraw/zinc/07/57/11/571075711.db2.gz RTXMDOQFUKHETG-QGZVFWFLSA-N 2 2 394.516 0.971 50 0 GCAALP COc1ccc(C[NH+]2CCN(C(N)=O)CC2)cc1OC[C@H](O)C[N@@H+](C)C(C)C ZINC000095499728 571075712 /nfs/dbraw/zinc/07/57/12/571075712.db2.gz RTXMDOQFUKHETG-QGZVFWFLSA-N 2 2 394.516 0.971 50 0 GCAALP O=C(C[C@@H]1C(=O)NCC[N@H+]1CC1CCCCC1)NCCC[NH+]1CCOCC1 ZINC000023338388 1187562032 /nfs/dbraw/zinc/56/20/32/1187562032.db2.gz WVHDLNHRNSQSJA-GOSISDBHSA-N 2 2 380.533 0.596 50 0 GCAALP O=C(C[C@@H]1C(=O)NCC[N@@H+]1CC1CCCCC1)NCCC[NH+]1CCOCC1 ZINC000023338388 1187562035 /nfs/dbraw/zinc/56/20/35/1187562035.db2.gz WVHDLNHRNSQSJA-GOSISDBHSA-N 2 2 380.533 0.596 50 0 GCAALP CN(CCC[NH+]1CCOCC1)C(=O)C[C@@H]1C(=O)NCC[N@H+]1CC1CCCCC1 ZINC000020207266 1188098766 /nfs/dbraw/zinc/09/87/66/1188098766.db2.gz CUSJQLBBVKWNQE-LJQANCHMSA-N 2 2 394.560 0.938 50 0 GCAALP CN(CCC[NH+]1CCOCC1)C(=O)C[C@@H]1C(=O)NCC[N@@H+]1CC1CCCCC1 ZINC000020207266 1188098768 /nfs/dbraw/zinc/09/87/68/1188098768.db2.gz CUSJQLBBVKWNQE-LJQANCHMSA-N 2 2 394.560 0.938 50 0 GCAALP C[N@@H+]1CC2(C[C@@H]1C(=O)NCc1ccccn1)CCN(C(=O)Cn1cc[nH+]c1)CC2 ZINC000675010928 1189663634 /nfs/dbraw/zinc/66/36/34/1189663634.db2.gz NJPIDDZRUSRZNG-GOSISDBHSA-N 2 2 396.495 0.907 50 0 GCAALP C[N@H+]1CC2(C[C@@H]1C(=O)NCc1ccccn1)CCN(C(=O)Cn1cc[nH+]c1)CC2 ZINC000675010928 1189663638 /nfs/dbraw/zinc/66/36/38/1189663638.db2.gz NJPIDDZRUSRZNG-GOSISDBHSA-N 2 2 396.495 0.907 50 0 GCAALP CCN1CC[NH+](C[C@H](O)COc2ccc(C[NH2+]CCOC)cc2OC)CC1 ZINC000020601728 1199874467 /nfs/dbraw/zinc/87/44/67/1199874467.db2.gz ZAKHFJVBWYYOLB-SFHVURJKSA-N 2 2 381.517 0.808 50 0 GCAALP CCN1CC[NH+](C[C@@H](O)COc2ccc(C[NH2+]CCOC)cc2OC)CC1 ZINC000020601727 1199875034 /nfs/dbraw/zinc/87/50/34/1199875034.db2.gz ZAKHFJVBWYYOLB-GOSISDBHSA-N 2 2 381.517 0.808 50 0 GCAALP COc1cc(C[NH2+]CCn2cccn2)ccc1OC[C@H](O)C[NH+]1CCOCC1 ZINC000012433137 1200032579 /nfs/dbraw/zinc/03/25/79/1200032579.db2.gz VRCGLHQDSNENSE-GOSISDBHSA-N 2 2 390.484 0.753 50 0 GCAALP CC[N@@H+]1CCNC(=O)[C@H]1CC(=O)NCC1CC[NH+](CCc2nccn2C)CC1 ZINC000823117568 1201589810 /nfs/dbraw/zinc/58/98/10/1201589810.db2.gz OXEAVULRYRECPF-QGZVFWFLSA-N 2 2 390.532 0.001 50 0 GCAALP CC[N@H+]1CCNC(=O)[C@H]1CC(=O)NCC1CC[NH+](CCc2nccn2C)CC1 ZINC000823117568 1201589818 /nfs/dbraw/zinc/58/98/18/1201589818.db2.gz OXEAVULRYRECPF-QGZVFWFLSA-N 2 2 390.532 0.001 50 0 GCAALP Cc1c[nH+]ccc1NCCNC(=O)C[C@H]1C(=O)NCC[N@H+]1Cc1ccccc1 ZINC000827801720 1201708546 /nfs/dbraw/zinc/70/85/46/1201708546.db2.gz WVMSHCZURAXMKY-IBGZPJMESA-N 2 2 381.480 0.731 50 0 GCAALP Cc1c[nH+]ccc1NCCNC(=O)C[C@H]1C(=O)NCC[N@@H+]1Cc1ccccc1 ZINC000827801720 1201708548 /nfs/dbraw/zinc/70/85/48/1201708548.db2.gz WVMSHCZURAXMKY-IBGZPJMESA-N 2 2 381.480 0.731 50 0 GCAALP Cc1[nH]c(C(=O)NC[C@@H]2CN(CC3CC[NH+](CC4CC4)CC3)C(=O)CO2)c[nH+]1 ZINC000426514919 231233840 /nfs/dbraw/zinc/23/38/40/231233840.db2.gz UYRYEIHOLZIUFX-QGZVFWFLSA-N 2 2 389.500 0.797 50 0 GCAALP CCCCS(=O)(=O)N1CCN(c2cc(N3CC[NH+](C)CC3)nc(C)[nH+]2)CC1 ZINC000067601809 205249823 /nfs/dbraw/zinc/24/98/23/205249823.db2.gz GQIHKFCKADSCCK-UHFFFAOYSA-N 2 2 396.561 0.789 50 0 GCAALP CNC(=O)CN(C)C(=O)[C@@H]1CCC[N@@H+](C2CC[NH+](Cc3ccncc3)CC2)C1 ZINC000071754784 205290765 /nfs/dbraw/zinc/29/07/65/205290765.db2.gz YPMMWJSMARTFKJ-GOSISDBHSA-N 2 2 387.528 0.962 50 0 GCAALP CNC(=O)CN(C)C(=O)[C@@H]1CCC[N@H+](C2CC[NH+](Cc3ccncc3)CC2)C1 ZINC000071754784 205290770 /nfs/dbraw/zinc/29/07/70/205290770.db2.gz YPMMWJSMARTFKJ-GOSISDBHSA-N 2 2 387.528 0.962 50 0 GCAALP O=C(NC(CO)CO)[C@@H]1CCC[N@@H+](C2CC[NH+](Cc3ccncc3)CC2)C1 ZINC000071764737 205295841 /nfs/dbraw/zinc/29/58/41/205295841.db2.gz ZXVUHQJQIZIHBN-QGZVFWFLSA-N 2 2 376.501 0.227 50 0 GCAALP O=C(NC(CO)CO)[C@@H]1CCC[N@H+](C2CC[NH+](Cc3ccncc3)CC2)C1 ZINC000071764737 205295843 /nfs/dbraw/zinc/29/58/43/205295843.db2.gz ZXVUHQJQIZIHBN-QGZVFWFLSA-N 2 2 376.501 0.227 50 0 GCAALP Cc1nc(N2CC[NH+](C)CC2)cc(N2CCN(C(=O)c3cnccn3)CC2)[nH+]1 ZINC000072115657 205305318 /nfs/dbraw/zinc/30/53/18/205305318.db2.gz ZCZHMDHYPWQMOE-UHFFFAOYSA-N 2 2 382.472 0.289 50 0 GCAALP CCn1c(C[NH+](C)C)nnc1C1CCN(C(=O)C[NH+]2CCC(O)CC2)CC1 ZINC000082137591 211162379 /nfs/dbraw/zinc/16/23/79/211162379.db2.gz VBISNTSJAXHOJP-UHFFFAOYSA-N 2 2 378.521 0.522 50 0 GCAALP Cc1noc(C[N@H+]2CCC[C@H](c3nnc(C[NH+]4CCC(O)CC4)n3C)C2)n1 ZINC000072418407 211115595 /nfs/dbraw/zinc/11/55/95/211115595.db2.gz SGRLVIXDIDJKCO-AWEZNQCLSA-N 2 2 375.477 0.843 50 0 GCAALP Cc1noc(C[N@@H+]2CCC[C@H](c3nnc(C[NH+]4CCC(O)CC4)n3C)C2)n1 ZINC000072418407 211115599 /nfs/dbraw/zinc/11/55/99/211115599.db2.gz SGRLVIXDIDJKCO-AWEZNQCLSA-N 2 2 375.477 0.843 50 0 GCAALP Cc1c[nH]c(CN(C)C(=O)C[C@@H]2COCCN2C(=O)N2CC[NH+](C)CC2)[nH+]1 ZINC000072457575 211123322 /nfs/dbraw/zinc/12/33/22/211123322.db2.gz GLINXJZYHPOZQB-OAHLLOKOSA-N 2 2 378.477 0.135 50 0 GCAALP CCCCS(=O)(=O)N1CCN(c2cc(N3CC[NH+](C)CC3)nc[nH+]2)CC1 ZINC000072119214 211069466 /nfs/dbraw/zinc/06/94/66/211069466.db2.gz KTAQNMSRXMVYHM-UHFFFAOYSA-N 2 2 382.534 0.480 50 0 GCAALP Cn1cc(C[NH+]2CCC([N@@H+]3CCC[C@H](C(=O)N4CCOCC4)C3)CC2)cn1 ZINC000067909157 211028321 /nfs/dbraw/zinc/02/83/21/211028321.db2.gz GUSDSDZOEQVITM-SFHVURJKSA-N 2 2 375.517 0.955 50 0 GCAALP Cn1cc(C[NH+]2CCC([N@H+]3CCC[C@H](C(=O)N4CCOCC4)C3)CC2)cn1 ZINC000067909157 211028325 /nfs/dbraw/zinc/02/83/25/211028325.db2.gz GUSDSDZOEQVITM-SFHVURJKSA-N 2 2 375.517 0.955 50 0 GCAALP O=C(N[C@@H]1CC[NH2+]C1)c1cccc(S(=O)(=O)NCCCn2cc[nH+]c2)c1 ZINC000214948987 570282944 /nfs/dbraw/zinc/28/29/44/570282944.db2.gz RRPSXFFZEZMDCP-OAHLLOKOSA-N 2 2 377.470 0.343 50 0 GCAALP O[C@H]1C[C@H]2C[N@@H+](Cc3ccccc3OCC[NH+]3CCOCC3)C[C@H]2C[C@@H]1O ZINC000215351803 570287668 /nfs/dbraw/zinc/28/76/68/570287668.db2.gz XPIKTXAGTNDSBT-YRPNKDGESA-N 2 2 376.497 0.961 50 0 GCAALP O[C@H]1C[C@H]2C[N@H+](Cc3ccccc3OCC[NH+]3CCOCC3)C[C@H]2C[C@@H]1O ZINC000215351803 570287672 /nfs/dbraw/zinc/28/76/72/570287672.db2.gz XPIKTXAGTNDSBT-YRPNKDGESA-N 2 2 376.497 0.961 50 0 GCAALP [NH3+]C[C@H]1CCCCN1C(=O)c1cccc(S(=O)(=O)NCc2[nH]cc[nH+]2)c1 ZINC000216429873 570301644 /nfs/dbraw/zinc/30/16/44/570301644.db2.gz AWOMPLVKFMVLLD-CQSZACIVSA-N 2 2 377.470 0.842 50 0 GCAALP COc1cc(OC)c(OC)cc1C[N@@H+]1CC[C@@H](N2CC[NH+](C)CC2)[C@H](O)C1 ZINC000023358790 570356055 /nfs/dbraw/zinc/35/60/55/570356055.db2.gz XYYYCCKIJOGRCK-IAGOWNOFSA-N 2 2 379.501 0.895 50 0 GCAALP COc1cc(OC)c(OC)cc1C[N@H+]1CC[C@@H](N2CC[NH+](C)CC2)[C@H](O)C1 ZINC000023358790 570356059 /nfs/dbraw/zinc/35/60/59/570356059.db2.gz XYYYCCKIJOGRCK-IAGOWNOFSA-N 2 2 379.501 0.895 50 0 GCAALP C[NH+](C)CCNC(=O)C(=O)NC[C@H](c1cccnc1)[N@@H+]1CCc2ccccc2C1 ZINC000022906662 570563644 /nfs/dbraw/zinc/56/36/44/570563644.db2.gz DIVMUONMBGRQEM-HXUWFJFHSA-N 2 2 395.507 0.975 50 0 GCAALP C[NH+](C)CCNC(=O)C(=O)NC[C@H](c1cccnc1)[N@H+]1CCc2ccccc2C1 ZINC000022906662 570563645 /nfs/dbraw/zinc/56/36/45/570563645.db2.gz DIVMUONMBGRQEM-HXUWFJFHSA-N 2 2 395.507 0.975 50 0 GCAALP COCC[NH+]1CCN(C(=O)C[C@@H]2C(=O)NCC[N@H+]2Cc2cccs2)CC1 ZINC000011842322 570587268 /nfs/dbraw/zinc/58/72/68/570587268.db2.gz DDUFVPGPQVGDGJ-MRXNPFEDSA-N 2 2 380.514 0.229 50 0 GCAALP COCC[NH+]1CCN(C(=O)C[C@@H]2C(=O)NCC[N@@H+]2Cc2cccs2)CC1 ZINC000011842322 570587269 /nfs/dbraw/zinc/58/72/69/570587269.db2.gz DDUFVPGPQVGDGJ-MRXNPFEDSA-N 2 2 380.514 0.229 50 0 GCAALP O[C@@H](COc1cccc(C[NH2+]CCSc2nc[nH]n2)c1)C[NH+]1CCOCC1 ZINC000012430828 570658969 /nfs/dbraw/zinc/65/89/69/570658969.db2.gz ZMQPMMXOGNTSIJ-MRXNPFEDSA-N 2 2 393.513 0.759 50 0 GCAALP NC(=O)C1CC[NH+](CCCNC(=O)N2CCC[C@H](Cn3cc[nH+]c3)C2)CC1 ZINC000534651639 570914079 /nfs/dbraw/zinc/91/40/79/570914079.db2.gz LQYZKYRTTDUNCH-MRXNPFEDSA-N 2 2 376.505 0.892 50 0 GCAALP Cc1cccc(OCCNC(=O)C[N@@H+]2CC[C@H](OCC[NH+]3CCOCC3)C2)c1 ZINC000084211253 571009509 /nfs/dbraw/zinc/00/95/09/571009509.db2.gz SSUYHQSLORKVEK-FQEVSTJZSA-N 2 2 391.512 0.913 50 0 GCAALP Cc1cccc(OCCNC(=O)C[N@H+]2CC[C@H](OCC[NH+]3CCOCC3)C2)c1 ZINC000084211253 571009512 /nfs/dbraw/zinc/00/95/12/571009512.db2.gz SSUYHQSLORKVEK-FQEVSTJZSA-N 2 2 391.512 0.913 50 0 GCAALP O=C([C@H]1C[NH2+]CCO1)N1CCC2(CCC(=O)N(CCCn3cc[nH+]c3)C2)CC1 ZINC000091746376 571028918 /nfs/dbraw/zinc/02/89/18/571028918.db2.gz KNVIHDKHTIKAEL-QGZVFWFLSA-N 2 2 389.500 0.493 50 0 GCAALP Cn1cc[nH+]c1C1CCN(C(=O)[C@H]2[C@@H]3CC[C@@]4(CN(CC[NH3+])C(=O)[C@@H]24)O3)CC1 ZINC000095517496 571084737 /nfs/dbraw/zinc/08/47/37/571084737.db2.gz ZWIGSHSBHCOVGE-MFCZKXCZSA-N 2 2 387.484 0.091 50 0 GCAALP O=C(Cn1cc[nH+]c1)NC[C@@H]1CN(C2CC[NH+](C3CCC3)CC2)C(=O)CO1 ZINC000426727524 1193978018 /nfs/dbraw/zinc/97/80/18/1193978018.db2.gz RBWXUWBBOPHYAU-QGZVFWFLSA-N 2 2 375.473 0.244 50 0 GCAALP COc1cc(C[NH2+]CCn2cccn2)ccc1OC[C@@H](O)C[NH+]1CCOCC1 ZINC000012433135 1200033109 /nfs/dbraw/zinc/03/31/09/1200033109.db2.gz VRCGLHQDSNENSE-SFHVURJKSA-N 2 2 390.484 0.753 50 0 GCAALP Cn1nc(C(=O)NCC[NH+]2CCOCC2)c2c1CC[C@@H]([NH2+]C1CCCC1)C2 ZINC000014542205 207023792 /nfs/dbraw/zinc/02/37/92/207023792.db2.gz UJHHFVPRCOTYBY-MRXNPFEDSA-N 2 2 375.517 0.872 50 0 GCAALP COc1ccc(C[N@@H+]2CCNC(=O)CC2)c(OC[C@H](O)C[NH+]2CCCC2)c1 ZINC000095504902 208203478 /nfs/dbraw/zinc/20/34/78/208203478.db2.gz WGHFEXCWHQHVPA-QGZVFWFLSA-N 2 2 377.485 0.853 50 0 GCAALP COc1ccc(C[N@H+]2CCNC(=O)CC2)c(OC[C@H](O)C[NH+]2CCCC2)c1 ZINC000095504902 208203484 /nfs/dbraw/zinc/20/34/84/208203484.db2.gz WGHFEXCWHQHVPA-QGZVFWFLSA-N 2 2 377.485 0.853 50 0 GCAALP C[C@@H]1C[NH2+]CCN1C(=O)c1cccc(S(=O)(=O)N(C)Cc2[nH]cc[nH+]2)c1 ZINC000215822157 208819078 /nfs/dbraw/zinc/81/90/78/208819078.db2.gz JDKABXBKEZWHNN-CYBMUJFWSA-N 2 2 377.470 0.664 50 0 GCAALP C[N@H+](CC(=O)N[C@H]1C[C@H](c2nnc(CO)n2C2CC2)C1)C1CC[NH+](C)CC1 ZINC000244858646 209025273 /nfs/dbraw/zinc/02/52/73/209025273.db2.gz VPIUSXZZQARJDN-HDJSIYSDSA-N 2 2 376.505 0.494 50 0 GCAALP C[N@@H+](CC(=O)N[C@H]1C[C@H](c2nnc(CO)n2C2CC2)C1)C1CC[NH+](C)CC1 ZINC000244858646 209025278 /nfs/dbraw/zinc/02/52/78/209025278.db2.gz VPIUSXZZQARJDN-HDJSIYSDSA-N 2 2 376.505 0.494 50 0 GCAALP CC(C)CC[N@@H+]1CCNC(=O)[C@@H]1CC(=O)N1CCN(Cc2[nH+]ccn2C)CC1 ZINC000011818958 221128841 /nfs/dbraw/zinc/12/88/41/221128841.db2.gz RQWYRJAIXCGYKL-KRWDZBQOSA-N 2 2 390.532 0.301 50 0 GCAALP CC(C)CC[N@H+]1CCNC(=O)[C@@H]1CC(=O)N1CCN(Cc2[nH+]ccn2C)CC1 ZINC000011818958 221128843 /nfs/dbraw/zinc/12/88/43/221128843.db2.gz RQWYRJAIXCGYKL-KRWDZBQOSA-N 2 2 390.532 0.301 50 0 GCAALP O=C(C[NH+]1CCN(c2ncccn2)CC1)NC1CC[NH+](C[C@@H]2CCCO2)CC1 ZINC000095368535 136178370 /nfs/dbraw/zinc/17/83/70/136178370.db2.gz WOUSEXIMBSGMEG-SFHVURJKSA-N 2 2 388.516 0.358 50 0 GCAALP C[NH+]1CCN(C(=O)[C@H]2CCC[N@@H+](C3CC[NH+](CCn4cncn4)CC3)C2)CC1 ZINC000071753435 222191149 /nfs/dbraw/zinc/19/11/49/222191149.db2.gz ZAZKVPNQVYJNBZ-SFHVURJKSA-N 3 2 389.548 0.229 50 0 GCAALP C[NH+]1CCN(C(=O)[C@H]2CCC[N@H+](C3CC[NH+](CCn4cncn4)CC3)C2)CC1 ZINC000071753435 222191151 /nfs/dbraw/zinc/19/11/51/222191151.db2.gz ZAZKVPNQVYJNBZ-SFHVURJKSA-N 3 2 389.548 0.229 50 0 GCAALP Cc1c[nH]c(CN(C)C(=O)C[C@H]2COCCN2C(=O)N2CC[NH+](C)CC2)[nH+]1 ZINC000072457578 222263271 /nfs/dbraw/zinc/26/32/71/222263271.db2.gz GLINXJZYHPOZQB-HNNXBMFYSA-N 2 2 378.477 0.135 50 0 GCAALP COc1ccc(C[N@@H+]2CCCOCC2)c(OC[C@@H](O)CN2CC[NH+](C)CC2)c1 ZINC000095496806 222333051 /nfs/dbraw/zinc/33/30/51/222333051.db2.gz QQCQXFIZNGJTII-IBGZPJMESA-N 2 2 393.528 0.905 50 0 GCAALP COc1ccc(C[N@H+]2CCCOCC2)c(OC[C@@H](O)CN2CC[NH+](C)CC2)c1 ZINC000095496806 222333055 /nfs/dbraw/zinc/33/30/55/222333055.db2.gz QQCQXFIZNGJTII-IBGZPJMESA-N 2 2 393.528 0.905 50 0 GCAALP COc1ccc(C[N@@H+]2CCCOCC2)c(OC[C@@H](O)C[NH+]2CCN(C)CC2)c1 ZINC000095496806 222333056 /nfs/dbraw/zinc/33/30/56/222333056.db2.gz QQCQXFIZNGJTII-IBGZPJMESA-N 2 2 393.528 0.905 50 0 GCAALP COc1ccc(C[N@H+]2CCCOCC2)c(OC[C@@H](O)C[NH+]2CCN(C)CC2)c1 ZINC000095496806 222333060 /nfs/dbraw/zinc/33/30/60/222333060.db2.gz QQCQXFIZNGJTII-IBGZPJMESA-N 2 2 393.528 0.905 50 0 GCAALP C[N@@H+]1CCN(C(=O)CN2C[C@@H](Cc3ccccc3)CC2=O)CC12CC[NH2+]CC2 ZINC000095500577 222334140 /nfs/dbraw/zinc/33/41/40/222334140.db2.gz JLQWGXWGAPLMKN-IBGZPJMESA-N 2 2 384.524 0.974 50 0 GCAALP C[N@H+]1CCN(C(=O)CN2C[C@@H](Cc3ccccc3)CC2=O)CC12CC[NH2+]CC2 ZINC000095500577 222334145 /nfs/dbraw/zinc/33/41/45/222334145.db2.gz JLQWGXWGAPLMKN-IBGZPJMESA-N 2 2 384.524 0.974 50 0 GCAALP COc1cc(C[NH+]2CCN(C(N)=O)CC2)ccc1OC[C@@H](O)C[N@H+](C)C(C)C ZINC000095516457 222343803 /nfs/dbraw/zinc/34/38/03/222343803.db2.gz DZQHFDJKYABVBS-KRWDZBQOSA-N 2 2 394.516 0.971 50 0 GCAALP COc1cc(C[NH+]2CCN(C(N)=O)CC2)ccc1OC[C@@H](O)C[N@@H+](C)C(C)C ZINC000095516457 222343804 /nfs/dbraw/zinc/34/38/04/222343804.db2.gz DZQHFDJKYABVBS-KRWDZBQOSA-N 2 2 394.516 0.971 50 0 GCAALP CC[NH+]1CCN(C[C@@H](O)COc2cccc(C[N@H+](C)CC(=O)NC)c2)CC1 ZINC000095521952 222346670 /nfs/dbraw/zinc/34/66/70/222346670.db2.gz JWDGSIXXTOHVOV-GOSISDBHSA-N 2 2 378.517 0.242 50 0 GCAALP CC[NH+]1CCN(C[C@@H](O)COc2cccc(C[N@@H+](C)CC(=O)NC)c2)CC1 ZINC000095521952 222346674 /nfs/dbraw/zinc/34/66/74/222346674.db2.gz JWDGSIXXTOHVOV-GOSISDBHSA-N 2 2 378.517 0.242 50 0 GCAALP CCN1CC[NH+](C[C@@H](O)COc2cccc(C[N@H+](C)CC(=O)NC)c2)CC1 ZINC000095521952 222346677 /nfs/dbraw/zinc/34/66/77/222346677.db2.gz JWDGSIXXTOHVOV-GOSISDBHSA-N 2 2 378.517 0.242 50 0 GCAALP CCN1CC[NH+](C[C@@H](O)COc2cccc(C[N@@H+](C)CC(=O)NC)c2)CC1 ZINC000095521952 222346680 /nfs/dbraw/zinc/34/66/80/222346680.db2.gz JWDGSIXXTOHVOV-GOSISDBHSA-N 2 2 378.517 0.242 50 0 GCAALP Cc1[nH]c(C(=O)NC[C@H]2CN(CC3CC[NH+](CC4CC4)CC3)C(=O)CO2)c[nH+]1 ZINC000426514918 534730902 /nfs/dbraw/zinc/73/09/02/534730902.db2.gz UYRYEIHOLZIUFX-KRWDZBQOSA-N 2 2 389.500 0.797 50 0 GCAALP O=C(N[C@H]1CC[NH2+]C1)c1cccc(S(=O)(=O)NCCCn2cc[nH+]c2)c1 ZINC000214949038 570282980 /nfs/dbraw/zinc/28/29/80/570282980.db2.gz RRPSXFFZEZMDCP-HNNXBMFYSA-N 2 2 377.470 0.343 50 0 GCAALP COc1ccc(N2C(=O)C[C@H]([NH2+]CCC[NH+]3CCC(C(N)=O)CC3)C2=O)cc1 ZINC000002728679 570296138 /nfs/dbraw/zinc/29/61/38/570296138.db2.gz COZFBOBHYFDDGK-KRWDZBQOSA-N 2 2 388.468 0.504 50 0 GCAALP CNC(=O)CN1CC[NH+](Cc2ccc(OCC[NH+]3CCOCC3)cc2)CC1 ZINC000216183141 570296830 /nfs/dbraw/zinc/29/68/30/570296830.db2.gz MUUJGFOTATZVKP-UHFFFAOYSA-N 2 2 376.501 0.261 50 0 GCAALP Cc1c(C(=O)N2CCCC[C@H]2C[NH+]2CCOCC2)nnn1C1CC[NH2+]CC1 ZINC000237733213 570393066 /nfs/dbraw/zinc/39/30/66/570393066.db2.gz HRLBSXUAFYEBLU-KRWDZBQOSA-N 2 2 376.505 0.838 50 0 GCAALP Cc1cccc(C[NH+]2CCC([NH+]3CCC(C(=O)NC[C@@H](O)CO)CC3)CC2)n1 ZINC000071419218 570833451 /nfs/dbraw/zinc/83/34/51/570833451.db2.gz JWIZALBFNPEVTP-HXUWFJFHSA-N 2 2 390.528 0.536 50 0 GCAALP CC(CO)(CO)NC(=O)[C@H]1CCC[N@@H+](C2CC[NH+](Cc3ccncc3)CC2)C1 ZINC000071751256 570846821 /nfs/dbraw/zinc/84/68/21/570846821.db2.gz LRRDWFACSSXNKI-SFHVURJKSA-N 2 2 390.528 0.618 50 0 GCAALP CC(CO)(CO)NC(=O)[C@H]1CCC[N@H+](C2CC[NH+](Cc3ccncc3)CC2)C1 ZINC000071751256 570846822 /nfs/dbraw/zinc/84/68/22/570846822.db2.gz LRRDWFACSSXNKI-SFHVURJKSA-N 2 2 390.528 0.618 50 0 GCAALP Cc1ccc(F)c(C(=O)N2CC[NH2+]C[C@H]2C(=O)N2CC[NH+](C)CC2)c1Cl ZINC000072128043 570867681 /nfs/dbraw/zinc/86/76/81/570867681.db2.gz KCBIOJOJCLCTBV-AWEZNQCLSA-N 2 2 382.867 0.976 50 0 GCAALP O=C([C@@H]1CC2(C[NH2+]1)CC[NH2+]CC2)N(CC[NH+]1CCOCC1)Cc1ccco1 ZINC000072129443 570868039 /nfs/dbraw/zinc/86/80/39/570868039.db2.gz IDCMZXKUVXTGLX-SFHVURJKSA-N 3 2 376.501 0.672 50 0 GCAALP CCn1cc[nH+]c1CNC(=O)c1cccc(S(=O)(=O)N2CC[C@@H]([NH3+])C2)c1 ZINC000095388528 571071711 /nfs/dbraw/zinc/07/17/11/571071711.db2.gz MRNWWYVTIDZXHB-CQSZACIVSA-N 2 2 377.470 0.555 50 0 GCAALP Cn1cc[nH+]c1CC[NH+]1CCC2(CC1)C[C@](C)(NC(=O)C1CC1)[C@@H](O)CO2 ZINC001772708373 1187647170 /nfs/dbraw/zinc/64/71/70/1187647170.db2.gz HQOQZCBERIINRL-LPHOPBHVSA-N 2 2 376.501 0.863 50 0 GCAALP COc1ccc(OC)c(NC(=O)[C@@H](C)[N@H+](C)C[C@H](O)CN2CC[NH+](C)CC2)c1 ZINC000095446778 1199870263 /nfs/dbraw/zinc/87/02/63/1199870263.db2.gz YCIKQMVCFZGRDT-CVEARBPZSA-N 2 2 394.516 0.571 50 0 GCAALP COc1ccc(OC)c(NC(=O)[C@@H](C)[N@@H+](C)C[C@H](O)CN2CC[NH+](C)CC2)c1 ZINC000095446778 1199870268 /nfs/dbraw/zinc/87/02/68/1199870268.db2.gz YCIKQMVCFZGRDT-CVEARBPZSA-N 2 2 394.516 0.571 50 0 GCAALP O=C1CCCN1CCC[NH2+]Cc1cccc(OC[C@H](O)C[NH+]2CCOCC2)c1 ZINC000012473234 1200190557 /nfs/dbraw/zinc/19/05/57/1200190557.db2.gz NZZVEHGJOXOOMQ-LJQANCHMSA-N 2 2 391.512 0.861 50 0 GCAALP CC(C)CC[NH2+][C@H]1CCc2c(c(C(=O)NCC[NH+]3CCOCC3)nn2C)C1 ZINC000014535756 207023431 /nfs/dbraw/zinc/02/34/31/207023431.db2.gz IVBBZMFNRRRYJU-INIZCTEOSA-N 2 2 377.533 0.975 50 0 GCAALP CC[NH+]1CCN(CCN2CC3(CC[NH+]([C@H]4CCC[NH2+]C4)CC3)OC2=O)CC1 ZINC000072435547 208024338 /nfs/dbraw/zinc/02/43/38/208024338.db2.gz STHSQXCXDBCAMF-SFHVURJKSA-N 3 2 379.549 0.663 50 0 GCAALP CN1CCC[N@H+](C[C@@H]2CN(C(=O)C[NH+](C)Cc3ccccc3)C[C@@H]2CO)CC1 ZINC000091965996 208144320 /nfs/dbraw/zinc/14/43/20/208144320.db2.gz QHGYCXKCSRLBEM-NHCUHLMSSA-N 2 2 388.556 0.823 50 0 GCAALP CN1CCC[N@@H+](C[C@@H]2CN(C(=O)C[NH+](C)Cc3ccccc3)C[C@@H]2CO)CC1 ZINC000091965996 208144326 /nfs/dbraw/zinc/14/43/26/208144326.db2.gz QHGYCXKCSRLBEM-NHCUHLMSSA-N 2 2 388.556 0.823 50 0 GCAALP CN1CCC[NH+](C[C@@H]2CN(C(=O)C[N@H+](C)Cc3ccccc3)C[C@@H]2CO)CC1 ZINC000091965996 208144333 /nfs/dbraw/zinc/14/43/33/208144333.db2.gz QHGYCXKCSRLBEM-NHCUHLMSSA-N 2 2 388.556 0.823 50 0 GCAALP CN1CCC[NH+](C[C@@H]2CN(C(=O)C[N@@H+](C)Cc3ccccc3)C[C@@H]2CO)CC1 ZINC000091965996 208144339 /nfs/dbraw/zinc/14/43/39/208144339.db2.gz QHGYCXKCSRLBEM-NHCUHLMSSA-N 2 2 388.556 0.823 50 0 GCAALP C[N@H+](CC(=O)N1C[C@H](CO)[C@H](CN2CCC[NH+](C)CC2)C1)Cc1ccccc1 ZINC000091965996 208144341 /nfs/dbraw/zinc/14/43/41/208144341.db2.gz QHGYCXKCSRLBEM-NHCUHLMSSA-N 2 2 388.556 0.823 50 0 GCAALP C[N@@H+](CC(=O)N1C[C@H](CO)[C@H](CN2CCC[NH+](C)CC2)C1)Cc1ccccc1 ZINC000091965996 208144347 /nfs/dbraw/zinc/14/43/47/208144347.db2.gz QHGYCXKCSRLBEM-NHCUHLMSSA-N 2 2 388.556 0.823 50 0 GCAALP C[NH+](CC(=O)N1C[C@H](CO)[C@H](CN2CCC[N@H+](C)CC2)C1)Cc1ccccc1 ZINC000091965996 208144351 /nfs/dbraw/zinc/14/43/51/208144351.db2.gz QHGYCXKCSRLBEM-NHCUHLMSSA-N 2 2 388.556 0.823 50 0 GCAALP C[NH+](CC(=O)N1C[C@H](CO)[C@H](CN2CCC[N@@H+](C)CC2)C1)Cc1ccccc1 ZINC000091965996 208144354 /nfs/dbraw/zinc/14/43/54/208144354.db2.gz QHGYCXKCSRLBEM-NHCUHLMSSA-N 2 2 388.556 0.823 50 0 GCAALP COc1ccc(OC[C@@H](O)C[NH+](C)C)c(C[NH+]2CCN(C(=O)N(C)C)CC2)c1 ZINC000095526165 208225052 /nfs/dbraw/zinc/22/50/52/208225052.db2.gz KGUHMQDAMUPEBM-KRWDZBQOSA-N 2 2 394.516 0.796 50 0 GCAALP [NH3+]CCCC[C@@H]1NC(=O)[C@H]2C[N@H+](Cc3cnn(-c4ccccc4)c3)CCN2C1=O ZINC000014749930 221315935 /nfs/dbraw/zinc/31/59/35/221315935.db2.gz KQXGTJIGFZEJHA-RBUKOAKNSA-N 2 2 396.495 0.513 50 0 GCAALP [NH3+]CCCC[C@@H]1NC(=O)[C@H]2C[N@@H+](Cc3cnn(-c4ccccc4)c3)CCN2C1=O ZINC000014749930 221315938 /nfs/dbraw/zinc/31/59/38/221315938.db2.gz KQXGTJIGFZEJHA-RBUKOAKNSA-N 2 2 396.495 0.513 50 0 GCAALP Cc1cc(N2CC[NH+](C)CC2)n2nc(C[NH+]3CCC4(CC3)OCCO4)nc2n1 ZINC000065311628 136163193 /nfs/dbraw/zinc/16/31/93/136163193.db2.gz DIPCSSQUKQYGRD-UHFFFAOYSA-N 2 2 387.488 0.523 50 0 biogenic GCAALP CC(C)[NH+]1CCC(CN2CCN(Cc3[nH]cc[nH+]3)[C@@H]3CS(=O)(=O)C[C@@H]32)CC1 ZINC000072412214 222258126 /nfs/dbraw/zinc/25/81/26/222258126.db2.gz KTQILUSYJIEMJW-ZWKOTPCHSA-N 2 2 395.573 0.813 50 0 GCAALP COc1cc(C[NH+]2CCN(C(N)=O)CC2)ccc1OC[C@H](O)C[N@H+](C)C(C)C ZINC000095516458 222343876 /nfs/dbraw/zinc/34/38/76/222343876.db2.gz DZQHFDJKYABVBS-QGZVFWFLSA-N 2 2 394.516 0.971 50 0 GCAALP COc1cc(C[NH+]2CCN(C(N)=O)CC2)ccc1OC[C@H](O)C[N@@H+](C)C(C)C ZINC000095516458 222343878 /nfs/dbraw/zinc/34/38/78/222343878.db2.gz DZQHFDJKYABVBS-QGZVFWFLSA-N 2 2 394.516 0.971 50 0 GCAALP CN(C)c1ccc(C[N@@H+]2CCn3nc(CN4CC[NH+](C)[C@H](CO)C4)cc3C2)cn1 ZINC000106952154 570261170 /nfs/dbraw/zinc/26/11/70/570261170.db2.gz WCYPNWGPPVJHKQ-FQEVSTJZSA-N 2 2 399.543 0.468 50 0 GCAALP CN(C)c1ccc(C[N@H+]2CCn3nc(CN4CC[NH+](C)[C@H](CO)C4)cc3C2)cn1 ZINC000106952154 570261172 /nfs/dbraw/zinc/26/11/72/570261172.db2.gz WCYPNWGPPVJHKQ-FQEVSTJZSA-N 2 2 399.543 0.468 50 0 GCAALP CN(C)c1ccc(C[NH+]2CCn3nc(CN4CC[N@H+](C)[C@H](CO)C4)cc3C2)cn1 ZINC000106952154 570261175 /nfs/dbraw/zinc/26/11/75/570261175.db2.gz WCYPNWGPPVJHKQ-FQEVSTJZSA-N 2 2 399.543 0.468 50 0 GCAALP CN(C)c1ccc(C[NH+]2CCn3nc(CN4CC[N@@H+](C)[C@H](CO)C4)cc3C2)cn1 ZINC000106952154 570261177 /nfs/dbraw/zinc/26/11/77/570261177.db2.gz WCYPNWGPPVJHKQ-FQEVSTJZSA-N 2 2 399.543 0.468 50 0 GCAALP COc1ccc(OC)c(NC(=O)[C@@H](C)[N@H+](C)C[C@@H](O)CN2CC[NH+](C)CC2)c1 ZINC000222020435 570406037 /nfs/dbraw/zinc/40/60/37/570406037.db2.gz YCIKQMVCFZGRDT-HZPDHXFCSA-N 2 2 394.516 0.571 50 0 GCAALP COc1ccc(OC)c(NC(=O)[C@@H](C)[N@@H+](C)C[C@@H](O)CN2CC[NH+](C)CC2)c1 ZINC000222020435 570406038 /nfs/dbraw/zinc/40/60/38/570406038.db2.gz YCIKQMVCFZGRDT-HZPDHXFCSA-N 2 2 394.516 0.571 50 0 GCAALP COCCn1c(CN2CC[NH+](Cc3cccnc3)CC2)nnc1[C@H]1C[C@@H]([NH3+])C1 ZINC000252535875 570729798 /nfs/dbraw/zinc/72/97/98/570729798.db2.gz HBMIIYKHZJLIJL-HDICACEKSA-N 2 2 385.516 0.842 50 0 GCAALP CC[NH+]1CCN(C(=O)[C@H](C)N2CCC[N@H+](CC(=O)NC(C)(C)C)CC2)CC1 ZINC000022932225 570732142 /nfs/dbraw/zinc/73/21/42/570732142.db2.gz GJSQBPYDFYYCBI-KRWDZBQOSA-N 2 2 381.565 0.461 50 0 GCAALP CC[NH+]1CCN(C(=O)[C@H](C)N2CCC[N@@H+](CC(=O)NC(C)(C)C)CC2)CC1 ZINC000022932225 570732147 /nfs/dbraw/zinc/73/21/47/570732147.db2.gz GJSQBPYDFYYCBI-KRWDZBQOSA-N 2 2 381.565 0.461 50 0 GCAALP CC[NH+]1CCN(C(=O)[C@H](C)[N@@H+]2CCCN(CC(=O)NC(C)(C)C)CC2)CC1 ZINC000022932225 570732149 /nfs/dbraw/zinc/73/21/49/570732149.db2.gz GJSQBPYDFYYCBI-KRWDZBQOSA-N 2 2 381.565 0.461 50 0 GCAALP CC[NH+]1CCN(C(=O)[C@H](C)[N@H+]2CCCN(CC(=O)NC(C)(C)C)CC2)CC1 ZINC000022932225 570732155 /nfs/dbraw/zinc/73/21/55/570732155.db2.gz GJSQBPYDFYYCBI-KRWDZBQOSA-N 2 2 381.565 0.461 50 0 GCAALP S=C(NCCC[NH+]1CCOCC1)N1CC[NH+](CCc2ccncc2)CC1 ZINC000013726715 570781836 /nfs/dbraw/zinc/78/18/36/570781836.db2.gz IMHSGPQFORBPDC-UHFFFAOYSA-N 2 2 377.558 0.839 50 0 GCAALP C[NH+](C)CCNc1c(=O)c(=O)c1NC[C@H](c1ccccc1)N1CC[NH+](C)CC1 ZINC000101697183 570829022 /nfs/dbraw/zinc/82/90/22/570829022.db2.gz GOGLKNHVNXMXEN-QGZVFWFLSA-N 2 2 385.512 0.657 50 0 GCAALP CN(C)C(=O)CNC(=O)[C@H]1CCC[N@@H+](C2CC[NH+](Cc3ccncc3)CC2)C1 ZINC000071748678 570846046 /nfs/dbraw/zinc/84/60/46/570846046.db2.gz RIOLOCIPTYKMHJ-SFHVURJKSA-N 2 2 387.528 0.962 50 0 GCAALP CN(C)C(=O)CNC(=O)[C@H]1CCC[N@H+](C2CC[NH+](Cc3ccncc3)CC2)C1 ZINC000071748678 570846049 /nfs/dbraw/zinc/84/60/49/570846049.db2.gz RIOLOCIPTYKMHJ-SFHVURJKSA-N 2 2 387.528 0.962 50 0 GCAALP CNc1nc(N2CCC(CC(=O)NCCN3CC[NH+](C)CC3)CC2)cc[nH+]1 ZINC000065282091 570938366 /nfs/dbraw/zinc/93/83/66/570938366.db2.gz DLYNBBRYUMLBNP-UHFFFAOYSA-N 2 2 375.521 0.488 50 0 GCAALP COc1ccc(OC)c(NC(=O)[C@H](C)[N@H+](C)C[C@H](O)CN2CC[NH+](C)CC2)c1 ZINC000095446777 1199870416 /nfs/dbraw/zinc/87/04/16/1199870416.db2.gz YCIKQMVCFZGRDT-HOTGVXAUSA-N 2 2 394.516 0.571 50 0 GCAALP COc1ccc(OC)c(NC(=O)[C@H](C)[N@@H+](C)C[C@H](O)CN2CC[NH+](C)CC2)c1 ZINC000095446777 1199870419 /nfs/dbraw/zinc/87/04/19/1199870419.db2.gz YCIKQMVCFZGRDT-HOTGVXAUSA-N 2 2 394.516 0.571 50 0 GCAALP O=C1N[C@@H](CO)C(=O)N2CC[N@@H+](Cc3ccc(C[NH+]4CCCCC4)s3)C[C@H]12 ZINC000014534285 207023447 /nfs/dbraw/zinc/02/34/47/207023447.db2.gz SOTVCFAWRXRXSU-DLBZAZTESA-N 2 2 392.525 0.238 50 0 GCAALP O=C1N[C@@H](CO)C(=O)N2CC[N@H+](Cc3ccc(C[NH+]4CCCCC4)s3)C[C@H]12 ZINC000014534285 207023448 /nfs/dbraw/zinc/02/34/48/207023448.db2.gz SOTVCFAWRXRXSU-DLBZAZTESA-N 2 2 392.525 0.238 50 0 GCAALP O=C1N[C@H](CO)C(=O)N2CC[N@@H+](Cc3ccc(C[NH+]4CCCCC4)s3)C[C@H]12 ZINC000014747751 207029784 /nfs/dbraw/zinc/02/97/84/207029784.db2.gz SOTVCFAWRXRXSU-IAGOWNOFSA-N 2 2 392.525 0.238 50 0 GCAALP O=C1N[C@H](CO)C(=O)N2CC[N@H+](Cc3ccc(C[NH+]4CCCCC4)s3)C[C@H]12 ZINC000014747751 207029785 /nfs/dbraw/zinc/02/97/85/207029785.db2.gz SOTVCFAWRXRXSU-IAGOWNOFSA-N 2 2 392.525 0.238 50 0 GCAALP COCC[N@H+](C)Cc1ccc(OC)c(OC[C@@H](O)C[NH+]2CCN(C)CC2)c1 ZINC000023373119 207275816 /nfs/dbraw/zinc/27/58/16/207275816.db2.gz SKBONWVVEOGQBS-SFHVURJKSA-N 2 2 381.517 0.761 50 0 GCAALP COCC[N@@H+](C)Cc1ccc(OC)c(OC[C@@H](O)C[NH+]2CCN(C)CC2)c1 ZINC000023373119 207275818 /nfs/dbraw/zinc/27/58/18/207275818.db2.gz SKBONWVVEOGQBS-SFHVURJKSA-N 2 2 381.517 0.761 50 0 GCAALP CC[NH+](CC)CCNC(=O)[C@@H](C1CCCC1)[NH+]1CCN(C(=O)COC)CC1 ZINC000036256308 207520796 /nfs/dbraw/zinc/52/07/96/207520796.db2.gz WPTKOVMYSXAYIK-LJQANCHMSA-N 2 2 382.549 0.794 50 0 GCAALP COCC[N@H+](C)CC(=O)N1CC[NH+](C)[C@]2(C1)CCC(=O)N(CC1CC1)CC2 ZINC000095364468 208164157 /nfs/dbraw/zinc/16/41/57/208164157.db2.gz MDEVSYYQRANZTC-HXUWFJFHSA-N 2 2 380.533 0.500 50 0 GCAALP COCC[N@@H+](C)CC(=O)N1CC[NH+](C)[C@]2(C1)CCC(=O)N(CC1CC1)CC2 ZINC000095364468 208164164 /nfs/dbraw/zinc/16/41/64/208164164.db2.gz MDEVSYYQRANZTC-HXUWFJFHSA-N 2 2 380.533 0.500 50 0 GCAALP COCC[NH+](C)CC(=O)N1CC[N@H+](C)[C@]2(C1)CCC(=O)N(CC1CC1)CC2 ZINC000095364468 208164171 /nfs/dbraw/zinc/16/41/71/208164171.db2.gz MDEVSYYQRANZTC-HXUWFJFHSA-N 2 2 380.533 0.500 50 0 GCAALP COCC[NH+](C)CC(=O)N1CC[N@@H+](C)[C@]2(C1)CCC(=O)N(CC1CC1)CC2 ZINC000095364468 208164177 /nfs/dbraw/zinc/16/41/77/208164177.db2.gz MDEVSYYQRANZTC-HXUWFJFHSA-N 2 2 380.533 0.500 50 0 GCAALP CC[NH+](CC)C[C@H](O)COc1cc(C[NH+]2CCN(C(N)=O)CC2)ccc1OC ZINC000095508499 208211832 /nfs/dbraw/zinc/21/18/32/208211832.db2.gz HMGOBRHESYDIMW-KRWDZBQOSA-N 2 2 394.516 0.973 50 0 GCAALP COc1cc(C[NH+]2CCOCC2)ccc1OC[C@H](O)C[NH+]1CCC(O)CC1 ZINC000095512943 208212524 /nfs/dbraw/zinc/21/25/24/208212524.db2.gz UWCPNOXUXZUHMY-GOSISDBHSA-N 2 2 380.485 0.724 50 0 GCAALP CC[N@@H+]1CC[C@H](C(=O)N2CCC3(CC2)c2[nH+]c[nH]c2CCN3C(=O)COC)C1 ZINC000095525452 208222182 /nfs/dbraw/zinc/22/21/82/208222182.db2.gz LGUIMSXDDZUAEB-HNNXBMFYSA-N 2 2 389.500 0.600 50 0 GCAALP CC[N@H+]1CC[C@H](C(=O)N2CCC3(CC2)c2[nH+]c[nH]c2CCN3C(=O)COC)C1 ZINC000095525452 208222186 /nfs/dbraw/zinc/22/21/86/208222186.db2.gz LGUIMSXDDZUAEB-HNNXBMFYSA-N 2 2 389.500 0.600 50 0 GCAALP Cn1c(Cn2cc[nH+]c2)nnc1[C@H]1C[C@H](NC(=O)CCC[NH+]2CCOCC2)C1 ZINC000244866444 209024217 /nfs/dbraw/zinc/02/42/17/209024217.db2.gz VWHXODSVXUKHGK-WKILWMFISA-N 2 2 387.488 0.535 50 0 GCAALP CC1=[NH+]N(CC[N@H+](C)Cc2ccccc2)c2nc3c(c(=O)n(C)c(=O)n3C)n2C1 ZINC000010108818 221097675 /nfs/dbraw/zinc/09/76/75/221097675.db2.gz XTFZSKQSMKDYOD-UHFFFAOYSA-N 2 2 395.467 0.762 50 0 GCAALP CC1=[NH+]N(CC[N@@H+](C)Cc2ccccc2)c2nc3c(c(=O)n(C)c(=O)n3C)n2C1 ZINC000010108818 221097677 /nfs/dbraw/zinc/09/76/77/221097677.db2.gz XTFZSKQSMKDYOD-UHFFFAOYSA-N 2 2 395.467 0.762 50 0 GCAALP 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/nfs/dbraw/zinc/18/93/90/222189390.db2.gz RIOLOCIPTYKMHJ-GOSISDBHSA-N 2 2 387.528 0.962 50 0 GCAALP Cn1cnnc1Sc1ccc(C[N@@H+]2C[C@H](O)[C@@H](N3CC[NH+](C)CC3)C2)o1 ZINC000065373861 222126532 /nfs/dbraw/zinc/12/65/32/222126532.db2.gz SLVWURIFIYOSLF-GJZGRUSLSA-N 2 2 378.502 0.352 50 0 GCAALP Cn1cnnc1Sc1ccc(C[N@H+]2C[C@H](O)[C@@H](N3CC[NH+](C)CC3)C2)o1 ZINC000065373861 222126536 /nfs/dbraw/zinc/12/65/36/222126536.db2.gz SLVWURIFIYOSLF-GJZGRUSLSA-N 2 2 378.502 0.352 50 0 GCAALP Cc1cc(=O)[nH]c(NCCNC(=O)[C@H]2CCC[N@@H+](C3CC[NH+](C)CC3)C2)n1 ZINC000071759990 222193139 /nfs/dbraw/zinc/19/31/39/222193139.db2.gz YMEGYRGCVIUYBD-HNNXBMFYSA-N 2 2 376.505 0.413 50 0 GCAALP Cc1cc(=O)[nH]c(NCCNC(=O)[C@H]2CCC[N@H+](C3CC[NH+](C)CC3)C2)n1 ZINC000071759990 222193142 /nfs/dbraw/zinc/19/31/42/222193142.db2.gz YMEGYRGCVIUYBD-HNNXBMFYSA-N 2 2 376.505 0.413 50 0 GCAALP CNC(=O)CN(C)C(=O)[C@H]1CCC[N@@H+](C2CC[NH+](Cc3cccnc3)CC2)C1 ZINC000071774519 222198198 /nfs/dbraw/zinc/19/81/98/222198198.db2.gz RQVFKONDAFNZNW-SFHVURJKSA-N 2 2 387.528 0.962 50 0 GCAALP CNC(=O)CN(C)C(=O)[C@H]1CCC[N@H+](C2CC[NH+](Cc3cccnc3)CC2)C1 ZINC000071774519 222198203 /nfs/dbraw/zinc/19/82/03/222198203.db2.gz RQVFKONDAFNZNW-SFHVURJKSA-N 2 2 387.528 0.962 50 0 GCAALP COc1ccc(C[NH+]2CCN(C(N)=O)CC2)cc1OC[C@@H](O)C[N@H+](C)C(C)C ZINC000095499727 222334291 /nfs/dbraw/zinc/33/42/91/222334291.db2.gz RTXMDOQFUKHETG-KRWDZBQOSA-N 2 2 394.516 0.971 50 0 GCAALP COc1ccc(C[NH+]2CCN(C(N)=O)CC2)cc1OC[C@@H](O)C[N@@H+](C)C(C)C ZINC000095499727 222334294 /nfs/dbraw/zinc/33/42/94/222334294.db2.gz RTXMDOQFUKHETG-KRWDZBQOSA-N 2 2 394.516 0.971 50 0 GCAALP COc1ccccc1CC[NH+]1CCC(CN(C)C(=O)[C@H]2C[NH2+]CC(=O)N2)CC1 ZINC000095508776 222341192 /nfs/dbraw/zinc/34/11/92/222341192.db2.gz UUVZJHCCCBHKDB-GOSISDBHSA-N 2 2 388.512 0.496 50 0 GCAALP C[N@H+](CC(=O)N1CCOC[C@@](O)(C[NH+]2CCCC2)C1)Cc1ccccc1F ZINC000077437360 222281904 /nfs/dbraw/zinc/28/19/04/222281904.db2.gz BFGJEDZRICUUHE-HXUWFJFHSA-N 2 2 379.476 0.943 50 0 GCAALP C[N@@H+](CC(=O)N1CCOC[C@@](O)(C[NH+]2CCCC2)C1)Cc1ccccc1F ZINC000077437360 222281908 /nfs/dbraw/zinc/28/19/08/222281908.db2.gz BFGJEDZRICUUHE-HXUWFJFHSA-N 2 2 379.476 0.943 50 0 GCAALP CC(=O)N1CCc2c([nH+]c(N(C)C)nc2NCCC[N@@H+]2CCC[C@@H](O)C2)C1 ZINC000077452002 222282961 /nfs/dbraw/zinc/28/29/61/222282961.db2.gz MNRJRXVESJTMQE-OAHLLOKOSA-N 2 2 376.505 0.706 50 0 GCAALP CC(=O)N1CCc2c([nH+]c(N(C)C)nc2NCCC[N@H+]2CCC[C@@H](O)C2)C1 ZINC000077452002 222282963 /nfs/dbraw/zinc/28/29/63/222282963.db2.gz MNRJRXVESJTMQE-OAHLLOKOSA-N 2 2 376.505 0.706 50 0 GCAALP CC[NH+]1CCN(C[C@H](O)COc2cccc(C[N@H+](C)CC(=O)NC)c2)CC1 ZINC000095521951 222347368 /nfs/dbraw/zinc/34/73/68/222347368.db2.gz JWDGSIXXTOHVOV-SFHVURJKSA-N 2 2 378.517 0.242 50 0 GCAALP CC[NH+]1CCN(C[C@H](O)COc2cccc(C[N@@H+](C)CC(=O)NC)c2)CC1 ZINC000095521951 222347373 /nfs/dbraw/zinc/34/73/73/222347373.db2.gz JWDGSIXXTOHVOV-SFHVURJKSA-N 2 2 378.517 0.242 50 0 GCAALP CCN1CC[NH+](C[C@H](O)COc2cccc(C[N@H+](C)CC(=O)NC)c2)CC1 ZINC000095521951 222347376 /nfs/dbraw/zinc/34/73/76/222347376.db2.gz JWDGSIXXTOHVOV-SFHVURJKSA-N 2 2 378.517 0.242 50 0 GCAALP CCN1CC[NH+](C[C@H](O)COc2cccc(C[N@@H+](C)CC(=O)NC)c2)CC1 ZINC000095521951 222347380 /nfs/dbraw/zinc/34/73/80/222347380.db2.gz JWDGSIXXTOHVOV-SFHVURJKSA-N 2 2 378.517 0.242 50 0 GCAALP C[N@@H+]1C[C@H]2C[NH+](Cc3ccccc3OCC[NH+]3CCOCC3)C[C@@]2(C(=O)[O-])C1 ZINC000096141442 222387793 /nfs/dbraw/zinc/38/77/93/222387793.db2.gz NWEFUKUZXYVVRJ-RXVVDRJESA-N 2 2 389.496 0.846 50 0 GCAALP C[N@H+]1C[C@H]2C[NH+](Cc3ccccc3OCC[NH+]3CCOCC3)C[C@@]2(C(=O)[O-])C1 ZINC000096141442 222387798 /nfs/dbraw/zinc/38/77/98/222387798.db2.gz NWEFUKUZXYVVRJ-RXVVDRJESA-N 2 2 389.496 0.846 50 0 GCAALP C[NH+]1C[C@H]2C[N@H+](Cc3ccccc3OCC[NH+]3CCOCC3)C[C@@]2(C(=O)[O-])C1 ZINC000096141442 222387800 /nfs/dbraw/zinc/38/78/00/222387800.db2.gz NWEFUKUZXYVVRJ-RXVVDRJESA-N 2 2 389.496 0.846 50 0 GCAALP C[NH+]1C[C@H]2C[N@@H+](Cc3ccccc3OCC[NH+]3CCOCC3)C[C@@]2(C(=O)[O-])C1 ZINC000096141442 222387803 /nfs/dbraw/zinc/38/78/03/222387803.db2.gz NWEFUKUZXYVVRJ-RXVVDRJESA-N 2 2 389.496 0.846 50 0 GCAALP OCC[NH+]1CCN(c2nc(N3CCCCC3)[nH+]c(N3CCCCC3)n2)CC1 ZINC000019794656 570219967 /nfs/dbraw/zinc/21/99/67/570219967.db2.gz JCLYYEJMHMAUPT-UHFFFAOYSA-N 2 2 375.521 0.967 50 0 GCAALP Cn1cc[nH+]c1CNS(=O)(=O)c1cccc(C(=O)NC[C@@H]2CCC[NH2+]2)c1 ZINC000097436828 570243934 /nfs/dbraw/zinc/24/39/34/570243934.db2.gz GTUQCNICYIQZTH-AWEZNQCLSA-N 2 2 377.470 0.380 50 0 GCAALP COc1ccc(OC)c(NC(=O)[C@H](C)[N@H+](C)C[C@@H](O)CN2CC[NH+](C)CC2)c1 ZINC000222020503 570406057 /nfs/dbraw/zinc/40/60/57/570406057.db2.gz YCIKQMVCFZGRDT-JKSUJKDBSA-N 2 2 394.516 0.571 50 0 GCAALP COc1ccc(OC)c(NC(=O)[C@H](C)[N@@H+](C)C[C@@H](O)CN2CC[NH+](C)CC2)c1 ZINC000222020503 570406060 /nfs/dbraw/zinc/40/60/60/570406060.db2.gz YCIKQMVCFZGRDT-JKSUJKDBSA-N 2 2 394.516 0.571 50 0 GCAALP CNC(=O)C1CC[NH+](CC(=O)NCC2([NH+]3CCOCC3)CCCCC2)CC1 ZINC000025755167 570418870 /nfs/dbraw/zinc/41/88/70/570418870.db2.gz FVIUDSJYTCOILI-UHFFFAOYSA-N 2 2 380.533 0.596 50 0 GCAALP O[C@H](COc1cccc(C[NH2+]CCSc2nc[nH]n2)c1)C[NH+]1CCOCC1 ZINC000012430829 570659110 /nfs/dbraw/zinc/65/91/10/570659110.db2.gz ZMQPMMXOGNTSIJ-INIZCTEOSA-N 2 2 393.513 0.759 50 0 GCAALP Cc1[nH+]ccn1CCN(C)C(=O)[C@@H]1CCC(=O)N(CCC[NH+]2CCOCC2)C1 ZINC000012439593 570663551 /nfs/dbraw/zinc/66/35/51/570663551.db2.gz JHTCXAGVRWORHV-GOSISDBHSA-N 2 2 391.516 0.611 50 0 GCAALP Nc1nc(N2CCC([N@@H+]3CCC[C@H](CO)C3)CC2)cc(N2CCOCC2)[nH+]1 ZINC000065393551 570764751 /nfs/dbraw/zinc/76/47/51/570764751.db2.gz FBVYYTOWGGVKDP-HNNXBMFYSA-N 2 2 376.505 0.569 50 0 GCAALP Nc1nc(N2CCC([N@H+]3CCC[C@H](CO)C3)CC2)cc(N2CCOCC2)[nH+]1 ZINC000065393551 570764755 /nfs/dbraw/zinc/76/47/55/570764755.db2.gz FBVYYTOWGGVKDP-HNNXBMFYSA-N 2 2 376.505 0.569 50 0 GCAALP Nc1nc(N2CCOCC2)cc(N2CCC([N@@H+]3CCC[C@H](CO)C3)CC2)[nH+]1 ZINC000065393551 570764760 /nfs/dbraw/zinc/76/47/60/570764760.db2.gz FBVYYTOWGGVKDP-HNNXBMFYSA-N 2 2 376.505 0.569 50 0 GCAALP Nc1nc(N2CCOCC2)cc(N2CCC([N@H+]3CCC[C@H](CO)C3)CC2)[nH+]1 ZINC000065393551 570764764 /nfs/dbraw/zinc/76/47/64/570764764.db2.gz FBVYYTOWGGVKDP-HNNXBMFYSA-N 2 2 376.505 0.569 50 0 GCAALP Cc1cccc(C[NH+]2CCC([NH+]3CCC(C(=O)NC[C@H](O)CO)CC3)CC2)n1 ZINC000071419216 570833468 /nfs/dbraw/zinc/83/34/68/570833468.db2.gz JWIZALBFNPEVTP-FQEVSTJZSA-N 2 2 390.528 0.536 50 0 GCAALP CNC(=O)CN(C)C(=O)[C@H]1CCC[N@@H+](C2CC[NH+](Cc3ccncc3)CC2)C1 ZINC000071754785 570848546 /nfs/dbraw/zinc/84/85/46/570848546.db2.gz YPMMWJSMARTFKJ-SFHVURJKSA-N 2 2 387.528 0.962 50 0 GCAALP CNC(=O)CN(C)C(=O)[C@H]1CCC[N@H+](C2CC[NH+](Cc3ccncc3)CC2)C1 ZINC000071754785 570848549 /nfs/dbraw/zinc/84/85/49/570848549.db2.gz YPMMWJSMARTFKJ-SFHVURJKSA-N 2 2 387.528 0.962 50 0 GCAALP O=C(NC(CO)CO)[C@H]1CCC[N@@H+](C2CC[NH+](Cc3ccncc3)CC2)C1 ZINC000071764736 570851354 /nfs/dbraw/zinc/85/13/54/570851354.db2.gz ZXVUHQJQIZIHBN-KRWDZBQOSA-N 2 2 376.501 0.227 50 0 GCAALP O=C(NC(CO)CO)[C@H]1CCC[N@H+](C2CC[NH+](Cc3ccncc3)CC2)C1 ZINC000071764736 570851357 /nfs/dbraw/zinc/85/13/57/570851357.db2.gz ZXVUHQJQIZIHBN-KRWDZBQOSA-N 2 2 376.501 0.227 50 0 GCAALP Cn1cc[nH+]c1CN1CCN(C(=O)NCC2(C[NH+]3CCOCC3)CC2)CC1 ZINC000534631107 570910103 /nfs/dbraw/zinc/91/01/03/570910103.db2.gz QPFIQVAEPZDZNE-UHFFFAOYSA-N 2 2 376.505 0.360 50 0 GCAALP CN(CC[N@@H+]1CCC[C@H](C[NH+]2CCN(c3ccccn3)CC2)C1)S(C)(=O)=O ZINC000083860886 570973791 /nfs/dbraw/zinc/97/37/91/570973791.db2.gz GWVVSEHULWHCLT-SFHVURJKSA-N 2 2 395.573 0.807 50 0 GCAALP CN(CC[N@H+]1CCC[C@H](C[NH+]2CCN(c3ccccn3)CC2)C1)S(C)(=O)=O ZINC000083860886 570973792 /nfs/dbraw/zinc/97/37/92/570973792.db2.gz GWVVSEHULWHCLT-SFHVURJKSA-N 2 2 395.573 0.807 50 0 GCAALP CC(C)(CNC(=O)NCc1cc[nH+]c(N2CCOCC2)c1)[NH+]1CCOCC1 ZINC000045857707 570997794 /nfs/dbraw/zinc/99/77/94/570997794.db2.gz SSALWEVDQZQGJY-UHFFFAOYSA-N 2 2 377.489 0.828 50 0 GCAALP Cc1nc(C(=O)N2CCC3(C[C@H](C(=O)N4CC[NH+](C)CC4)[N@H+](C)C3)CC2)co1 ZINC000675008966 1189660763 /nfs/dbraw/zinc/66/07/63/1189660763.db2.gz QNYUPPBSPQSJAA-QGZVFWFLSA-N 2 2 389.500 0.684 50 0 GCAALP Cc1nc(C(=O)N2CCC3(C[C@H](C(=O)N4CC[NH+](C)CC4)[N@@H+](C)C3)CC2)co1 ZINC000675008966 1189660768 /nfs/dbraw/zinc/66/07/68/1189660768.db2.gz QNYUPPBSPQSJAA-QGZVFWFLSA-N 2 2 389.500 0.684 50 0 GCAALP CC[C@H](Cn1cc[nH+]c1)NC(=O)N1CCC([NH+]2CCN(CCO)CC2)CC1 ZINC000426371959 1193778349 /nfs/dbraw/zinc/77/83/49/1193778349.db2.gz FUCDBUZAAGIEDA-QGZVFWFLSA-N 2 2 378.521 0.446 50 0 GCAALP O=CN1CCC[N@@H+](Cc2cccc(OC[C@H](O)C[NH+]3CCOCC3)c2)CC1 ZINC000012584729 1200716965 /nfs/dbraw/zinc/71/69/65/1200716965.db2.gz FTLWAEFJVURMIZ-LJQANCHMSA-N 2 2 377.485 0.423 50 0 GCAALP O=CN1CCC[N@H+](Cc2cccc(OC[C@H](O)C[NH+]3CCOCC3)c2)CC1 ZINC000012584729 1200716973 /nfs/dbraw/zinc/71/69/73/1200716973.db2.gz FTLWAEFJVURMIZ-LJQANCHMSA-N 2 2 377.485 0.423 50 0 GCAALP Cc1[nH+]ccn1-c1ccc(CNC(=O)N2CC[NH2+][C@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000426432054 231220698 /nfs/dbraw/zinc/22/06/98/231220698.db2.gz SSTWWMQMIAPZFA-DLBZAZTESA-N 2 2 389.481 0.461 50 0 GCAALP COCC(=O)N1CC[N@H+](C)C[C@H]1C(=O)N1CC[NH+](Cc2cccc(C)c2)CC1 ZINC000072458471 208026564 /nfs/dbraw/zinc/02/65/64/208026564.db2.gz QGZYHCGNAGRLBT-IBGZPJMESA-N 2 2 388.512 0.428 50 0 GCAALP COCC(=O)N1CC[N@@H+](C)C[C@H]1C(=O)N1CC[NH+](Cc2cccc(C)c2)CC1 ZINC000072458471 208026570 /nfs/dbraw/zinc/02/65/70/208026570.db2.gz QGZYHCGNAGRLBT-IBGZPJMESA-N 2 2 388.512 0.428 50 0 GCAALP C[NH+](C)CCNC(=O)[C@@H]1C[N@H+](Cc2cnn(-c3ccccc3F)c2)CCO1 ZINC000072477226 208030810 /nfs/dbraw/zinc/03/08/10/208030810.db2.gz LQONBSXXTJEEOQ-SFHVURJKSA-N 2 2 375.448 0.890 50 0 GCAALP C[NH+](C)CCNC(=O)[C@@H]1C[N@@H+](Cc2cnn(-c3ccccc3F)c2)CCO1 ZINC000072477226 208030818 /nfs/dbraw/zinc/03/08/18/208030818.db2.gz LQONBSXXTJEEOQ-SFHVURJKSA-N 2 2 375.448 0.890 50 0 GCAALP C[NH+]1CCN(C(=O)N2CCn3nc(C[NH+]4CCC(CO)CC4)cc3C2)CC1 ZINC000072474279 208031275 /nfs/dbraw/zinc/03/12/75/208031275.db2.gz SGZGAJSSQDYJHR-UHFFFAOYSA-N 2 2 376.505 0.270 50 0 GCAALP CC[C@H]([NH3+])C(=O)N1CCc2ccc(S(=O)(=O)N3CC[NH+](C)CC3)cc2C1 ZINC000077353320 208039108 /nfs/dbraw/zinc/03/91/08/208039108.db2.gz VGUPMNYJSGNJSY-KRWDZBQOSA-N 2 2 380.514 0.245 50 0 GCAALP COCC(=O)N1CCc2[nH]c[nH+]c2C12CCN(C(=O)[C@H]1CCC[N@H+](C)C1)CC2 ZINC000091575475 208125386 /nfs/dbraw/zinc/12/53/86/208125386.db2.gz PTADALVGZLUDPN-HNNXBMFYSA-N 2 2 389.500 0.600 50 0 GCAALP COCC(=O)N1CCc2[nH]c[nH+]c2C12CCN(C(=O)[C@H]1CCC[N@@H+](C)C1)CC2 ZINC000091575475 208125391 /nfs/dbraw/zinc/12/53/91/208125391.db2.gz PTADALVGZLUDPN-HNNXBMFYSA-N 2 2 389.500 0.600 50 0 GCAALP CC[NH+]1CCN(CC(=O)N[C@H]2C[C@H](c3nnc(Cn4cc[nH+]c4)n3C)C2)CC1 ZINC000244724670 209025389 /nfs/dbraw/zinc/02/53/89/209025389.db2.gz MYHSQFQSWMMOKF-WKILWMFISA-N 2 2 386.504 0.060 50 0 GCAALP O=C1N[C@@H](Cc2c[nH+]c[nH]2)C(=O)N2CC[N@H+](Cc3ccc4ncccc4c3)C[C@H]12 ZINC000014750690 221315838 /nfs/dbraw/zinc/31/58/38/221315838.db2.gz VWHGLUDZPCPNNB-RBUKOAKNSA-N 2 2 390.447 0.712 50 0 GCAALP O=C1N[C@@H](Cc2c[nH+]c[nH]2)C(=O)N2CC[N@@H+](Cc3ccc4ncccc4c3)C[C@H]12 ZINC000014750690 221315839 /nfs/dbraw/zinc/31/58/39/221315839.db2.gz VWHGLUDZPCPNNB-RBUKOAKNSA-N 2 2 390.447 0.712 50 0 GCAALP O=C1N[C@@H](Cc2c[nH]c[nH+]2)C(=O)N2CC[N@H+](Cc3ccc4ncccc4c3)C[C@H]12 ZINC000014750690 221315843 /nfs/dbraw/zinc/31/58/43/221315843.db2.gz VWHGLUDZPCPNNB-RBUKOAKNSA-N 2 2 390.447 0.712 50 0 GCAALP O=C1N[C@@H](Cc2c[nH]c[nH+]2)C(=O)N2CC[N@@H+](Cc3ccc4ncccc4c3)C[C@H]12 ZINC000014750690 221315846 /nfs/dbraw/zinc/31/58/46/221315846.db2.gz VWHGLUDZPCPNNB-RBUKOAKNSA-N 2 2 390.447 0.712 50 0 GCAALP CC1CC[NH+](Cc2nnnn2CCCC(=O)N2CC[N@@H+]3CCC[C@@H]3C2)CC1 ZINC000014953337 221320138 /nfs/dbraw/zinc/32/01/38/221320138.db2.gz OXPQZEDIPNPWJQ-QGZVFWFLSA-N 2 2 375.521 0.992 50 0 GCAALP CC1CC[NH+](Cc2nnnn2CCCC(=O)N2CC[N@H+]3CCC[C@@H]3C2)CC1 ZINC000014953337 221320140 /nfs/dbraw/zinc/32/01/40/221320140.db2.gz OXPQZEDIPNPWJQ-QGZVFWFLSA-N 2 2 375.521 0.992 50 0 GCAALP COc1ccc(N2C(=O)C[C@@H]([NH2+]CCC[NH+]3CCC(C(N)=O)CC3)C2=O)cc1 ZINC000018190753 221388128 /nfs/dbraw/zinc/38/81/28/221388128.db2.gz COZFBOBHYFDDGK-QGZVFWFLSA-N 2 2 388.468 0.504 50 0 GCAALP CCc1cc(N2CC[NH+](CC(=O)N3CCCC3)CC2)nc(N2CCOCC2)[nH+]1 ZINC000065397690 136163834 /nfs/dbraw/zinc/16/38/34/136163834.db2.gz YOVFDHQSHFVMTF-UHFFFAOYSA-N 2 2 388.516 0.620 50 0 GCAALP COCCNC(=O)[C@H]1CCC[N@@H+](C2CCN(c3cc(N(C)C)[nH+]cn3)CC2)C1 ZINC000071746072 136166085 /nfs/dbraw/zinc/16/60/85/136166085.db2.gz PQHXJOKPWFQVLE-INIZCTEOSA-N 2 2 390.532 0.986 50 0 GCAALP COCCNC(=O)[C@H]1CCC[N@H+](C2CCN(c3cc(N(C)C)[nH+]cn3)CC2)C1 ZINC000071746072 136166086 /nfs/dbraw/zinc/16/60/86/136166086.db2.gz PQHXJOKPWFQVLE-INIZCTEOSA-N 2 2 390.532 0.986 50 0 GCAALP COCCNC(=O)[C@H]1CCC[N@@H+](C2CCN(c3cc(N(C)C)nc[nH+]3)CC2)C1 ZINC000071746072 136166087 /nfs/dbraw/zinc/16/60/87/136166087.db2.gz PQHXJOKPWFQVLE-INIZCTEOSA-N 2 2 390.532 0.986 50 0 GCAALP COCCNC(=O)[C@H]1CCC[N@H+](C2CCN(c3cc(N(C)C)nc[nH+]3)CC2)C1 ZINC000071746072 136166088 /nfs/dbraw/zinc/16/60/88/136166088.db2.gz PQHXJOKPWFQVLE-INIZCTEOSA-N 2 2 390.532 0.986 50 0 GCAALP OC[C@H]1C[N@H+](Cc2cccc(N3CCOCC3)c2)C[C@H]1C[NH+]1CCOCC1 ZINC000091270596 136176186 /nfs/dbraw/zinc/17/61/86/136176186.db2.gz MZHILIGCZXNJOK-WOJBJXKFSA-N 2 2 375.513 0.896 50 0 GCAALP OC[C@H]1C[N@@H+](Cc2cccc(N3CCOCC3)c2)C[C@H]1C[NH+]1CCOCC1 ZINC000091270596 136176187 /nfs/dbraw/zinc/17/61/87/136176187.db2.gz MZHILIGCZXNJOK-WOJBJXKFSA-N 2 2 375.513 0.896 50 0 GCAALP COc1cc(NC(=O)C[N@@H+]2C[C@H](O)[C@@H](N3CC[NH+](C)CC3)C2)ccc1Cl ZINC000065372937 222126131 /nfs/dbraw/zinc/12/61/31/222126131.db2.gz SLHRBCMPLJCYFM-HOTGVXAUSA-N 2 2 382.892 0.580 50 0 GCAALP COc1cc(NC(=O)C[N@H+]2C[C@H](O)[C@@H](N3CC[NH+](C)CC3)C2)ccc1Cl ZINC000065372937 222126135 /nfs/dbraw/zinc/12/61/35/222126135.db2.gz SLHRBCMPLJCYFM-HOTGVXAUSA-N 2 2 382.892 0.580 50 0 GCAALP COc1cc2c(cc1C[N@@H+]1C[C@H](O)[C@@H](N3CC[NH+](C)CC3)C1)OCCCO2 ZINC000067675819 222154382 /nfs/dbraw/zinc/15/43/82/222154382.db2.gz JTADCULBJJXRDA-IRXDYDNUSA-N 2 2 377.485 0.649 50 0 GCAALP COc1cc2c(cc1C[N@H+]1C[C@H](O)[C@@H](N3CC[NH+](C)CC3)C1)OCCCO2 ZINC000067675819 222154387 /nfs/dbraw/zinc/15/43/87/222154387.db2.gz JTADCULBJJXRDA-IRXDYDNUSA-N 2 2 377.485 0.649 50 0 GCAALP CCc1[nH]c([C@H]2C[N@H+](C)C[C@@H]2C(=O)N2Cc3nc(C)n(C)c(=O)c3C2)c(C)[nH+]1 ZINC000072131830 222208616 /nfs/dbraw/zinc/20/86/16/222208616.db2.gz HAMHVDHTWJRSDA-KBPBESRZSA-N 2 2 384.484 0.870 50 0 GCAALP CCc1[nH]c([C@H]2C[N@@H+](C)C[C@@H]2C(=O)N2Cc3nc(C)n(C)c(=O)c3C2)c(C)[nH+]1 ZINC000072131830 222208617 /nfs/dbraw/zinc/20/86/17/222208617.db2.gz HAMHVDHTWJRSDA-KBPBESRZSA-N 2 2 384.484 0.870 50 0 GCAALP CNC(=O)C[N@H+](C)Cc1cc(OC)ccc1OC[C@H](O)C[NH+]1CCC(O)CC1 ZINC000095506963 222337584 /nfs/dbraw/zinc/33/75/84/222337584.db2.gz WEWNSLZSDGUWJK-QGZVFWFLSA-N 2 2 395.500 0.069 50 0 GCAALP CNC(=O)C[N@@H+](C)Cc1cc(OC)ccc1OC[C@H](O)C[NH+]1CCC(O)CC1 ZINC000095506963 222337588 /nfs/dbraw/zinc/33/75/88/222337588.db2.gz WEWNSLZSDGUWJK-QGZVFWFLSA-N 2 2 395.500 0.069 50 0 GCAALP COc1ccccc1CC[NH+]1CCC(CN(C)C(=O)[C@@H]2C[NH2+]CC(=O)N2)CC1 ZINC000095508775 222340864 /nfs/dbraw/zinc/34/08/64/222340864.db2.gz UUVZJHCCCBHKDB-SFHVURJKSA-N 2 2 388.512 0.496 50 0 GCAALP C[N@@H+]1C[C@H]2C[NH+](Cc3cccc(OCC[NH+]4CCOCC4)c3)C[C@@]2(C(=O)[O-])C1 ZINC000096152240 222391598 /nfs/dbraw/zinc/39/15/98/222391598.db2.gz NXSNXRIKPKWHOB-RXVVDRJESA-N 2 2 389.496 0.846 50 0 GCAALP C[N@H+]1C[C@H]2C[NH+](Cc3cccc(OCC[NH+]4CCOCC4)c3)C[C@@]2(C(=O)[O-])C1 ZINC000096152240 222391600 /nfs/dbraw/zinc/39/16/00/222391600.db2.gz NXSNXRIKPKWHOB-RXVVDRJESA-N 2 2 389.496 0.846 50 0 GCAALP C[NH+]1C[C@H]2C[N@H+](Cc3cccc(OCC[NH+]4CCOCC4)c3)C[C@@]2(C(=O)[O-])C1 ZINC000096152240 222391602 /nfs/dbraw/zinc/39/16/02/222391602.db2.gz NXSNXRIKPKWHOB-RXVVDRJESA-N 2 2 389.496 0.846 50 0 GCAALP C[NH+]1C[C@H]2C[N@@H+](Cc3cccc(OCC[NH+]4CCOCC4)c3)C[C@@]2(C(=O)[O-])C1 ZINC000096152240 222391605 /nfs/dbraw/zinc/39/16/05/222391605.db2.gz NXSNXRIKPKWHOB-RXVVDRJESA-N 2 2 389.496 0.846 50 0 GCAALP O=C(N[C@H](Cn1cc[nH+]c1)c1ccccc1)c1cn(CC[NH+]2CCOCC2)nn1 ZINC000020776916 570279876 /nfs/dbraw/zinc/27/98/76/570279876.db2.gz LSDGASIFMCDRGS-GOSISDBHSA-N 2 2 395.467 0.978 50 0 GCAALP CC[NH+]1CCN(c2ncc(-c3cc(=O)[nH]c(N4CC[NH+](C)CC4)n3)c(C)n2)CC1 ZINC000036235761 570561692 /nfs/dbraw/zinc/56/16/92/570561692.db2.gz HIUCYAPLHOOAQO-UHFFFAOYSA-N 2 2 398.515 0.429 50 0 GCAALP CN(CC[N@@H+]1CCC[C@@H](C[NH+]2CCN(c3ccccn3)CC2)C1)S(C)(=O)=O ZINC000229886192 570667367 /nfs/dbraw/zinc/66/73/67/570667367.db2.gz GWVVSEHULWHCLT-GOSISDBHSA-N 2 2 395.573 0.807 50 0 GCAALP CN(CC[N@H+]1CCC[C@@H](C[NH+]2CCN(c3ccccn3)CC2)C1)S(C)(=O)=O ZINC000229886192 570667369 /nfs/dbraw/zinc/66/73/69/570667369.db2.gz GWVVSEHULWHCLT-GOSISDBHSA-N 2 2 395.573 0.807 50 0 GCAALP Cn1cc(C[NH+]2CCC([N@@H+]3CCC[C@@H](C(=O)N4CCOCC4)C3)CC2)cn1 ZINC000067909158 570796935 /nfs/dbraw/zinc/79/69/35/570796935.db2.gz GUSDSDZOEQVITM-GOSISDBHSA-N 2 2 375.517 0.955 50 0 GCAALP Cn1cc(C[NH+]2CCC([N@H+]3CCC[C@@H](C(=O)N4CCOCC4)C3)CC2)cn1 ZINC000067909158 570796937 /nfs/dbraw/zinc/79/69/37/570796937.db2.gz GUSDSDZOEQVITM-GOSISDBHSA-N 2 2 375.517 0.955 50 0 GCAALP CC[NH+]1CCN(C2=[NH+][C@@H](C(=O)Nc3ccc(NC(C)=O)cc3)CC(=O)N2)CC1 ZINC000019528114 570998290 /nfs/dbraw/zinc/99/82/90/570998290.db2.gz YTPNAIOXOQLCJO-MRXNPFEDSA-N 2 2 386.456 0.466 50 0 GCAALP CN1C[C@@H]([NH3+])C[C@H]1C(=O)N1CCC2(CCC(=O)N(CCc3c[nH+]c[nH]3)C2)CC1 ZINC000091433719 571007784 /nfs/dbraw/zinc/00/77/84/571007784.db2.gz BVUJUMUNFZUFIM-RDJZCZTQSA-N 2 2 388.516 0.215 50 0 GCAALP CN1C[C@@H]([NH3+])C[C@H]1C(=O)N1CCC2(CCC(=O)N(CCc3c[nH]c[nH+]3)C2)CC1 ZINC000091433719 571007785 /nfs/dbraw/zinc/00/77/85/571007785.db2.gz BVUJUMUNFZUFIM-RDJZCZTQSA-N 2 2 388.516 0.215 50 0 GCAALP Cc1cccc(OCCNC(=O)C[N@@H+]2CC[C@@H](OCC[NH+]3CCOCC3)C2)c1 ZINC000084211256 571009537 /nfs/dbraw/zinc/00/95/37/571009537.db2.gz SSUYHQSLORKVEK-HXUWFJFHSA-N 2 2 391.512 0.913 50 0 GCAALP Cc1cccc(OCCNC(=O)C[N@H+]2CC[C@@H](OCC[NH+]3CCOCC3)C2)c1 ZINC000084211256 571009539 /nfs/dbraw/zinc/00/95/39/571009539.db2.gz SSUYHQSLORKVEK-HXUWFJFHSA-N 2 2 391.512 0.913 50 0 GCAALP CC[NH+]1CCN(c2nc(NCCC[NH+]3CCOCC3)nc3c2cnn3C)CC1 ZINC000021930129 207243529 /nfs/dbraw/zinc/24/35/29/207243529.db2.gz WIRKMQQTDQLQDR-UHFFFAOYSA-N 2 2 388.520 0.639 50 0 GCAALP O=C(Cn1cc[nH+]c1)N1C[C@H](O)[C@@H]([N@@H+]2CCCN(c3ccc(F)cc3)CC2)C1 ZINC000072410294 208019223 /nfs/dbraw/zinc/01/92/23/208019223.db2.gz CVQWQRTUMYDXRP-OALUTQOASA-N 2 2 387.459 0.806 50 0 GCAALP O=C(Cn1cc[nH+]c1)N1C[C@H](O)[C@@H]([N@H+]2CCCN(c3ccc(F)cc3)CC2)C1 ZINC000072410294 208019229 /nfs/dbraw/zinc/01/92/29/208019229.db2.gz CVQWQRTUMYDXRP-OALUTQOASA-N 2 2 387.459 0.806 50 0 GCAALP COCC(=O)N1CC[N@H+](C)C[C@@H]1C(=O)N1CC[NH+](Cc2cccc(C)c2)CC1 ZINC000072458473 208027798 /nfs/dbraw/zinc/02/77/98/208027798.db2.gz QGZYHCGNAGRLBT-LJQANCHMSA-N 2 2 388.512 0.428 50 0 GCAALP COCC(=O)N1CC[N@@H+](C)C[C@@H]1C(=O)N1CC[NH+](Cc2cccc(C)c2)CC1 ZINC000072458473 208027805 /nfs/dbraw/zinc/02/78/05/208027805.db2.gz QGZYHCGNAGRLBT-LJQANCHMSA-N 2 2 388.512 0.428 50 0 GCAALP CC[N@H+](C)CC(=O)N1CCC(c2nnc(C[NH+]3CCC(O)CC3)n2C)CC1 ZINC000077438029 208043241 /nfs/dbraw/zinc/04/32/41/208043241.db2.gz KQIWBZSAXYUYKY-UHFFFAOYSA-N 2 2 378.521 0.430 50 0 GCAALP CC[N@@H+](C)CC(=O)N1CCC(c2nnc(C[NH+]3CCC(O)CC3)n2C)CC1 ZINC000077438029 208043247 /nfs/dbraw/zinc/04/32/47/208043247.db2.gz KQIWBZSAXYUYKY-UHFFFAOYSA-N 2 2 378.521 0.430 50 0 GCAALP Cc1[nH+]c[nH]c1CSCCNC(=O)[C@H]1C[NH2+]C[C@@H](C(=O)N2CCCC2)C1 ZINC000091724863 208134690 /nfs/dbraw/zinc/13/46/90/208134690.db2.gz SBCBOUHHZLQXOJ-CABCVRRESA-N 2 2 379.530 0.916 50 0 GCAALP C[C@@H]1C[N@@H+](C[C@@H]2CN(C(=O)C[NH+](C)Cc3ccccn3)C[C@@H]2CO)C[C@H](C)O1 ZINC000095384169 208173488 /nfs/dbraw/zinc/17/34/88/208173488.db2.gz AQICXKSOBMUFPN-FCGDIQPGSA-N 2 2 390.528 0.690 50 0 GCAALP C[C@@H]1C[N@H+](C[C@@H]2CN(C(=O)C[NH+](C)Cc3ccccn3)C[C@@H]2CO)C[C@H](C)O1 ZINC000095384169 208173494 /nfs/dbraw/zinc/17/34/94/208173494.db2.gz AQICXKSOBMUFPN-FCGDIQPGSA-N 2 2 390.528 0.690 50 0 GCAALP C[C@@H]1C[NH+](C[C@@H]2CN(C(=O)C[N@H+](C)Cc3ccccn3)C[C@@H]2CO)C[C@H](C)O1 ZINC000095384169 208173501 /nfs/dbraw/zinc/17/35/01/208173501.db2.gz AQICXKSOBMUFPN-FCGDIQPGSA-N 2 2 390.528 0.690 50 0 GCAALP C[C@@H]1C[NH+](C[C@@H]2CN(C(=O)C[N@@H+](C)Cc3ccccn3)C[C@@H]2CO)C[C@H](C)O1 ZINC000095384169 208173507 /nfs/dbraw/zinc/17/35/07/208173507.db2.gz AQICXKSOBMUFPN-FCGDIQPGSA-N 2 2 390.528 0.690 50 0 GCAALP CN(C)c1nc(N2C[C@H](CO)[C@H](C[NH+]3CCOCC3)C2)c2c([nH+]1)CCCC2 ZINC000091914969 208140527 /nfs/dbraw/zinc/14/05/27/208140527.db2.gz XYTBFQDWZUPSII-HZPDHXFCSA-N 2 2 375.517 0.798 50 0 GCAALP CC[NH+](CC)C[C@@H](O)COc1ccc(C[NH+]2CCN(C(N)=O)CC2)cc1OC ZINC000095502176 208205271 /nfs/dbraw/zinc/20/52/71/208205271.db2.gz WBVWPOBYEZIHOS-QGZVFWFLSA-N 2 2 394.516 0.973 50 0 GCAALP COc1cc(C[NH+]2CCN(C(N)=O)CC2)ccc1OC[C@@H](O)C[NH+]1CCCC1 ZINC000095517516 208216975 /nfs/dbraw/zinc/21/69/75/208216975.db2.gz PXKLMHUUYQRTJZ-KRWDZBQOSA-N 2 2 392.500 0.727 50 0 GCAALP CC[N@@H+]1CC[C@@H](C(=O)N2CCC3(CC2)c2[nH+]c[nH]c2CCN3C(=O)COC)C1 ZINC000095525453 208223375 /nfs/dbraw/zinc/22/33/75/208223375.db2.gz LGUIMSXDDZUAEB-OAHLLOKOSA-N 2 2 389.500 0.600 50 0 GCAALP CC[N@H+]1CC[C@@H](C(=O)N2CCC3(CC2)c2[nH+]c[nH]c2CCN3C(=O)COC)C1 ZINC000095525453 208223381 /nfs/dbraw/zinc/22/33/81/208223381.db2.gz LGUIMSXDDZUAEB-OAHLLOKOSA-N 2 2 389.500 0.600 50 0 GCAALP Cc1[nH]c2ccc(CNC(=O)[C@H]3C[NH2+]C[C@@H](C(=O)N4CCOCC4)C3)cc2[nH+]1 ZINC000096150606 208276654 /nfs/dbraw/zinc/27/66/54/208276654.db2.gz ZJLYGGYNHAAPJL-CVEARBPZSA-N 2 2 385.468 0.572 50 0 GCAALP Cc1[nH]c2cc(CNC(=O)[C@H]3C[NH2+]C[C@@H](C(=O)N4CCOCC4)C3)ccc2[nH+]1 ZINC000096150606 208276658 /nfs/dbraw/zinc/27/66/58/208276658.db2.gz ZJLYGGYNHAAPJL-CVEARBPZSA-N 2 2 385.468 0.572 50 0 GCAALP COc1ccc(OC[C@H](O)C[NH+]2CCC(O)CC2)c(C[NH+]2CCOCC2)c1 ZINC000011817438 221128364 /nfs/dbraw/zinc/12/83/64/221128364.db2.gz NLAIXGGFHMOGDB-GOSISDBHSA-N 2 2 380.485 0.724 50 0 GCAALP CC(C)C1CCN(c2nc(N3CC[NH2+][C@H]4CS(=O)(=O)C[C@H]43)cc[nH+]2)CC1 ZINC000077436631 136172032 /nfs/dbraw/zinc/17/20/32/136172032.db2.gz VSSSIKIQRHYCBU-JKSUJKDBSA-N 2 2 379.530 0.924 50 0 GCAALP CC(CO)(CO)NC(=O)[C@@H]1CCC[N@@H+](C2CC[NH+](Cc3ccncc3)CC2)C1 ZINC000071751255 222191313 /nfs/dbraw/zinc/19/13/13/222191313.db2.gz LRRDWFACSSXNKI-GOSISDBHSA-N 2 2 390.528 0.618 50 0 GCAALP CC(CO)(CO)NC(=O)[C@@H]1CCC[N@H+](C2CC[NH+](Cc3ccncc3)CC2)C1 ZINC000071751255 222191319 /nfs/dbraw/zinc/19/13/19/222191319.db2.gz LRRDWFACSSXNKI-GOSISDBHSA-N 2 2 390.528 0.618 50 0 GCAALP O=C(C[C@@H]1C[NH2+]CCO1)N1CCC2(CC1)c1[nH+]c[nH]c1CCN2C(=O)C1CC1 ZINC000095522790 222349422 /nfs/dbraw/zinc/34/94/22/222349422.db2.gz SBGOMONATXYRCA-OAHLLOKOSA-N 2 2 387.484 0.401 50 0 GCAALP Cc1noc(C)c1C[NH+]1CC[C@@H](NC(=O)C[N@@H+](C)Cc2ccncc2)[C@H](O)C1 ZINC000426488593 534357286 /nfs/dbraw/zinc/35/72/86/534357286.db2.gz ZNLPBWZPSYLEIV-RTBURBONSA-N 2 2 387.484 0.870 50 0 GCAALP Cc1noc(C)c1C[NH+]1CC[C@@H](NC(=O)C[N@H+](C)Cc2ccncc2)[C@H](O)C1 ZINC000426488593 534357296 /nfs/dbraw/zinc/35/72/96/534357296.db2.gz ZNLPBWZPSYLEIV-RTBURBONSA-N 2 2 387.484 0.870 50 0 GCAALP Cc1noc(C)c1C[N@H+]1CC[C@@H](NC(=O)C[NH+](C)Cc2ccncc2)[C@H](O)C1 ZINC000426488593 534357304 /nfs/dbraw/zinc/35/73/04/534357304.db2.gz ZNLPBWZPSYLEIV-RTBURBONSA-N 2 2 387.484 0.870 50 0 GCAALP Cc1noc(C)c1C[N@@H+]1CC[C@@H](NC(=O)C[NH+](C)Cc2ccncc2)[C@H](O)C1 ZINC000426488593 534357314 /nfs/dbraw/zinc/35/73/14/534357314.db2.gz ZNLPBWZPSYLEIV-RTBURBONSA-N 2 2 387.484 0.870 50 0 GCAALP CCOC1CCN(c2nc(N3CC[NH2+][C@H]4CS(=O)(=O)C[C@H]43)cc[nH+]2)CC1 ZINC000077287564 535400542 /nfs/dbraw/zinc/40/05/42/535400542.db2.gz GCUWWVQTJVSEGX-LSDHHAIUSA-N 2 2 381.502 0.057 50 0 GCAALP O=C(c1cccc(S(=O)(=O)NCCc2c[nH+]c[nH]2)c1)N1CCC[NH2+]CC1 ZINC000215040051 570284516 /nfs/dbraw/zinc/28/45/16/570284516.db2.gz GTUDMMJQDDBHJR-UHFFFAOYSA-N 2 2 377.470 0.366 50 0 GCAALP O=C(c1cccc(S(=O)(=O)NCCc2c[nH]c[nH+]2)c1)N1CCC[NH2+]CC1 ZINC000215040051 570284517 /nfs/dbraw/zinc/28/45/17/570284517.db2.gz GTUDMMJQDDBHJR-UHFFFAOYSA-N 2 2 377.470 0.366 50 0 GCAALP COc1cc(NC(=O)[C@H](CO)NC(=O)[C@@H]([NH3+])Cc2c[nH+]c[nH]2)cc2ccccc21 ZINC000002561057 570290879 /nfs/dbraw/zinc/29/08/79/570290879.db2.gz URWMCSYEUHQZAZ-IRXDYDNUSA-N 2 2 397.435 0.557 50 0 GCAALP O=C(CC[NH+]1CCN(c2cnccn2)CC1)N1CCN(c2cccc[nH+]2)CC1 ZINC000027635462 570438020 /nfs/dbraw/zinc/43/80/20/570438020.db2.gz QQJSRQTVRBLTDL-UHFFFAOYSA-N 2 2 381.484 0.733 50 0 GCAALP O=C(CC[NH+]1CCN(c2ncccn2)CC1)N1CCN(c2cccc[nH+]2)CC1 ZINC000032776706 570799010 /nfs/dbraw/zinc/79/90/10/570799010.db2.gz VBGWUOYTTVVDEJ-UHFFFAOYSA-N 2 2 381.484 0.733 50 0 GCAALP O=C(C[C@H]1C(=O)NCC[N@H+]1CC1CCCCC1)NCCC[NH+]1CCOCC1 ZINC000023338386 1187561882 /nfs/dbraw/zinc/56/18/82/1187561882.db2.gz WVHDLNHRNSQSJA-SFHVURJKSA-N 2 2 380.533 0.596 50 0 GCAALP O=C(C[C@H]1C(=O)NCC[N@@H+]1CC1CCCCC1)NCCC[NH+]1CCOCC1 ZINC000023338386 1187561886 /nfs/dbraw/zinc/56/18/86/1187561886.db2.gz WVHDLNHRNSQSJA-SFHVURJKSA-N 2 2 380.533 0.596 50 0 GCAALP OCCNc1nc(N2CCC([NH+]3CCOCC3)CC2)cc([C@@H]2CCOC2)[nH+]1 ZINC000426478050 1195344227 /nfs/dbraw/zinc/34/42/27/1195344227.db2.gz RMBVHACXXUDNCK-OAHLLOKOSA-N 2 2 377.489 0.686 50 0 GCAALP CN(C)C(=O)C[N@H+]1CCOC2(CC[NH+](Cc3ccc(N(C)C)nc3)CC2)C1 ZINC000823629684 1201606471 /nfs/dbraw/zinc/60/64/71/1201606471.db2.gz HHMPPFBAEGDWMJ-UHFFFAOYSA-N 2 2 375.517 0.903 50 0 GCAALP CCC(=O)N1CCc2[nH]c[nH+]c2C12CCN(C(=O)C[C@H]1C[NH2+]CCO1)CC2 ZINC000091665676 208133805 /nfs/dbraw/zinc/13/38/05/208133805.db2.gz ZPMDWVWUJIAZNV-AWEZNQCLSA-N 2 2 375.473 0.401 50 0 GCAALP COc1cc(C[NH+]2CCOCC2)ccc1OC[C@@H](O)C[NH+]1CCC(O)CC1 ZINC000095512944 208214612 /nfs/dbraw/zinc/21/46/12/208214612.db2.gz UWCPNOXUXZUHMY-SFHVURJKSA-N 2 2 380.485 0.724 50 0 GCAALP CN1CC[NH+](C[C@@H]2CN(C(=O)C[N@@H+]3CCc4ccccc4C3)C[C@@H]2CO)CC1 ZINC000095511017 208215181 /nfs/dbraw/zinc/21/51/81/208215181.db2.gz NWTWACOSSIKKEN-NHCUHLMSSA-N 2 2 386.540 0.359 50 0 GCAALP CN1CC[NH+](C[C@@H]2CN(C(=O)C[N@H+]3CCc4ccccc4C3)C[C@@H]2CO)CC1 ZINC000095511017 208215187 /nfs/dbraw/zinc/21/51/87/208215187.db2.gz NWTWACOSSIKKEN-NHCUHLMSSA-N 2 2 386.540 0.359 50 0 GCAALP C[NH+]1CCN(C[C@@H]2CN(C(=O)C[N@@H+]3CCc4ccccc4C3)C[C@@H]2CO)CC1 ZINC000095511017 208215189 /nfs/dbraw/zinc/21/51/89/208215189.db2.gz NWTWACOSSIKKEN-NHCUHLMSSA-N 2 2 386.540 0.359 50 0 GCAALP C[NH+]1CCN(C[C@@H]2CN(C(=O)C[N@H+]3CCc4ccccc4C3)C[C@@H]2CO)CC1 ZINC000095511017 208215195 /nfs/dbraw/zinc/21/51/95/208215195.db2.gz NWTWACOSSIKKEN-NHCUHLMSSA-N 2 2 386.540 0.359 50 0 GCAALP Cn1c(C[N@H+](C)CCO)nnc1C1CCN(C(=O)C[NH+](C)C2CCCC2)CC1 ZINC000096162495 208281201 /nfs/dbraw/zinc/28/12/01/208281201.db2.gz FAGPNBIODPVEDX-UHFFFAOYSA-N 2 2 392.548 0.820 50 0 GCAALP Cn1c(C[N@@H+](C)CCO)nnc1C1CCN(C(=O)C[NH+](C)C2CCCC2)CC1 ZINC000096162495 208281208 /nfs/dbraw/zinc/28/12/08/208281208.db2.gz FAGPNBIODPVEDX-UHFFFAOYSA-N 2 2 392.548 0.820 50 0 GCAALP Cn1c(C[NH+](C)CCO)nnc1C1CCN(C(=O)C[N@H+](C)C2CCCC2)CC1 ZINC000096162495 208281212 /nfs/dbraw/zinc/28/12/12/208281212.db2.gz FAGPNBIODPVEDX-UHFFFAOYSA-N 2 2 392.548 0.820 50 0 GCAALP Cn1c(C[NH+](C)CCO)nnc1C1CCN(C(=O)C[N@@H+](C)C2CCCC2)CC1 ZINC000096162495 208281217 /nfs/dbraw/zinc/28/12/17/208281217.db2.gz FAGPNBIODPVEDX-UHFFFAOYSA-N 2 2 392.548 0.820 50 0 GCAALP COCCn1c(C[NH+]2CCC3(CCC(=O)N3C)CC2)nnc1[C@H]1C[C@@H]([NH3+])C1 ZINC000244708212 209022774 /nfs/dbraw/zinc/02/27/74/209022774.db2.gz KPMWOTQCLLIKOA-GASCZTMLSA-N 2 2 376.505 0.716 50 0 GCAALP NC(=O)c1ccc(-c2nc3c(c(NCC[NH+]4CCOCC4)n2)CC[NH2+]C3)cc1 ZINC000071524443 222185640 /nfs/dbraw/zinc/18/56/40/222185640.db2.gz ZITAMDMQGSUOKV-UHFFFAOYSA-N 2 2 382.468 0.632 50 0 GCAALP Cn1cc[nH+]c1CN(CCO)C(=O)C[C@@H]1C(=O)NCC[N@H+]1CC1CCCCC1 ZINC000072171503 222216115 /nfs/dbraw/zinc/21/61/15/222216115.db2.gz GZDIXNMDBHBXIT-QGZVFWFLSA-N 2 2 391.516 0.512 50 0 GCAALP Cn1cc[nH+]c1CN(CCO)C(=O)C[C@@H]1C(=O)NCC[N@@H+]1CC1CCCCC1 ZINC000072171503 222216120 /nfs/dbraw/zinc/21/61/20/222216120.db2.gz GZDIXNMDBHBXIT-QGZVFWFLSA-N 2 2 391.516 0.512 50 0 GCAALP CO[C@H]1C[N@H+](C)C[C@@H]1NC(=O)CCCn1nnnc1C[NH+]1CCC(C)CC1 ZINC000095518949 222345045 /nfs/dbraw/zinc/34/50/45/222345045.db2.gz YEICFKXTMNJABR-HOTGVXAUSA-N 2 2 379.509 0.130 50 0 GCAALP CO[C@H]1C[N@@H+](C)C[C@@H]1NC(=O)CCCn1nnnc1C[NH+]1CCC(C)CC1 ZINC000095518949 222345049 /nfs/dbraw/zinc/34/50/49/222345049.db2.gz YEICFKXTMNJABR-HOTGVXAUSA-N 2 2 379.509 0.130 50 0 GCAALP COc1ccc(CN2CC[NH+](C)CC2)cc1OC[C@H](O)CN1CC[NH+](C)CC1 ZINC000095520705 222346929 /nfs/dbraw/zinc/34/69/29/222346929.db2.gz LPNZZJQOGSGNQE-LJQANCHMSA-N 2 2 392.544 0.430 50 0 GCAALP COc1ccc(CN2CC[NH+](C)CC2)cc1OC[C@H](O)C[NH+]1CCN(C)CC1 ZINC000095520705 222346932 /nfs/dbraw/zinc/34/69/32/222346932.db2.gz LPNZZJQOGSGNQE-LJQANCHMSA-N 2 2 392.544 0.430 50 0 GCAALP COCC[N@@H+]1CCC[C@@H](CNC(=O)Cn2nnnc2C[NH+]2CCCCCC2)C1 ZINC000012092436 570607641 /nfs/dbraw/zinc/60/76/41/570607641.db2.gz RUMCPDRFAVZFEE-KRWDZBQOSA-N 2 2 393.536 0.524 50 0 GCAALP COCC[N@H+]1CCC[C@@H](CNC(=O)Cn2nnnc2C[NH+]2CCCCCC2)C1 ZINC000012092436 570607643 /nfs/dbraw/zinc/60/76/43/570607643.db2.gz RUMCPDRFAVZFEE-KRWDZBQOSA-N 2 2 393.536 0.524 50 0 GCAALP CN(C[C@@H]1Cc2ccccc2C[N@@H+]1C)C(=O)Cn1nnnc1C[NH+]1CCCC1 ZINC000012386153 570650972 /nfs/dbraw/zinc/65/09/72/570650972.db2.gz DUKHHBQCCPHLJJ-SFHVURJKSA-N 2 2 383.500 0.784 50 0 GCAALP CN(C[C@@H]1Cc2ccccc2C[N@H+]1C)C(=O)Cn1nnnc1C[NH+]1CCCC1 ZINC000012386153 570650976 /nfs/dbraw/zinc/65/09/76/570650976.db2.gz DUKHHBQCCPHLJJ-SFHVURJKSA-N 2 2 383.500 0.784 50 0 GCAALP C[NH+]1CCN(S(=O)(=O)c2cccc(C(=O)NCCC[NH+]3CCCC3)c2)CC1 ZINC000065362096 570759447 /nfs/dbraw/zinc/75/94/47/570759447.db2.gz FZZOPBKFRQBUNY-UHFFFAOYSA-N 2 2 394.541 0.838 50 0 GCAALP O=C(c1cn(C[C@H]2CCC[NH2+]C2)nn1)N1CC[NH+](CCc2ccncc2)CC1 ZINC000067789678 570791101 /nfs/dbraw/zinc/79/11/01/570791101.db2.gz DSARSQDGAMHFRJ-SFHVURJKSA-N 2 2 383.500 0.673 50 0 GCAALP Cc1cc(N2CCN(C(=O)Cn3nnnc3C[N@@H+](C)C(C)C)CC2)cc(C)[nH+]1 ZINC000015061761 570874710 /nfs/dbraw/zinc/87/47/10/570874710.db2.gz BQKVSGACRQNRTG-UHFFFAOYSA-N 2 2 386.504 0.874 50 0 GCAALP Cc1cc(N2CCN(C(=O)Cn3nnnc3C[N@H+](C)C(C)C)CC2)cc(C)[nH+]1 ZINC000015061761 570874714 /nfs/dbraw/zinc/87/47/14/570874714.db2.gz BQKVSGACRQNRTG-UHFFFAOYSA-N 2 2 386.504 0.874 50 0 GCAALP NC(=O)C1CC[NH+](CCCNC(=O)N2CCC[C@@H](Cn3cc[nH+]c3)C2)CC1 ZINC000534651638 570914111 /nfs/dbraw/zinc/91/41/11/570914111.db2.gz LQYZKYRTTDUNCH-INIZCTEOSA-N 2 2 376.505 0.892 50 0 GCAALP CC(C)Nc1nc(N2CCC([N@@H+]3CCO[C@H](C)C3)CC2)nc(NCCO)[nH+]1 ZINC000252491942 570973935 /nfs/dbraw/zinc/97/39/35/570973935.db2.gz MAAYPBGXSYBXMG-CQSZACIVSA-N 2 2 379.509 0.786 50 0 GCAALP CC(C)Nc1nc(N2CCC([N@H+]3CCO[C@H](C)C3)CC2)nc(NCCO)[nH+]1 ZINC000252491942 570973938 /nfs/dbraw/zinc/97/39/38/570973938.db2.gz MAAYPBGXSYBXMG-CQSZACIVSA-N 2 2 379.509 0.786 50 0 GCAALP CC(C)Nc1nc(N2CCC([N@@H+]3CCO[C@@H](C)C3)CC2)nc(NCCO)[nH+]1 ZINC000252491941 570974110 /nfs/dbraw/zinc/97/41/10/570974110.db2.gz MAAYPBGXSYBXMG-AWEZNQCLSA-N 2 2 379.509 0.786 50 0 GCAALP CC(C)Nc1nc(N2CCC([N@H+]3CCO[C@@H](C)C3)CC2)nc(NCCO)[nH+]1 ZINC000252491941 570974116 /nfs/dbraw/zinc/97/41/16/570974116.db2.gz MAAYPBGXSYBXMG-AWEZNQCLSA-N 2 2 379.509 0.786 50 0 GCAALP Cc1[nH+]c(N(C)C)nc(N2C[C@H](CO)[C@H](CN3CCC[N@H+](C)CC3)C2)c1C ZINC000091649716 571022795 /nfs/dbraw/zinc/02/27/95/571022795.db2.gz ICKAVYADZPBUNN-QZTJIDSGSA-N 2 2 376.549 0.842 50 0 GCAALP Cc1[nH+]c(N(C)C)nc(N2C[C@H](CO)[C@H](CN3CCC[N@@H+](C)CC3)C2)c1C ZINC000091649716 571022796 /nfs/dbraw/zinc/02/27/96/571022796.db2.gz ICKAVYADZPBUNN-QZTJIDSGSA-N 2 2 376.549 0.842 50 0 GCAALP O=C1CCCN1CCC[NH2+]Cc1cccc(OC[C@@H](O)C[NH+]2CCOCC2)c1 ZINC000012473240 1200190686 /nfs/dbraw/zinc/19/06/86/1200190686.db2.gz NZZVEHGJOXOOMQ-IBGZPJMESA-N 2 2 391.512 0.861 50 0 GCAALP CC1CC[NH+](Cc2nnnn2CC(=O)N(C)CCC[NH+]2CCOCC2)CC1 ZINC000015080048 207047088 /nfs/dbraw/zinc/04/70/88/207047088.db2.gz CHWVXNLJMKQLHZ-UHFFFAOYSA-N 2 2 379.509 0.086 50 0 GCAALP CN1CCC[N@H+](C[C@@H]2CN(C(=O)c3ccc(C[NH+](C)C)o3)C[C@@H]2CO)CC1 ZINC000091907655 208139992 /nfs/dbraw/zinc/13/99/92/208139992.db2.gz UIJAKLSOGBMVKT-IAGOWNOFSA-N 2 2 378.517 0.659 50 0 GCAALP CN1CCC[N@@H+](C[C@@H]2CN(C(=O)c3ccc(C[NH+](C)C)o3)C[C@@H]2CO)CC1 ZINC000091907655 208140000 /nfs/dbraw/zinc/14/00/00/208140000.db2.gz UIJAKLSOGBMVKT-IAGOWNOFSA-N 2 2 378.517 0.659 50 0 GCAALP C[NH+](C)Cc1ccc(C(=O)N2C[C@H](CO)[C@H](CN3CCC[N@H+](C)CC3)C2)o1 ZINC000091907655 208140005 /nfs/dbraw/zinc/14/00/05/208140005.db2.gz UIJAKLSOGBMVKT-IAGOWNOFSA-N 2 2 378.517 0.659 50 0 GCAALP C[NH+](C)Cc1ccc(C(=O)N2C[C@H](CO)[C@H](CN3CCC[N@@H+](C)CC3)C2)o1 ZINC000091907655 208140008 /nfs/dbraw/zinc/14/00/08/208140008.db2.gz UIJAKLSOGBMVKT-IAGOWNOFSA-N 2 2 378.517 0.659 50 0 GCAALP C[NH+]1CCC(Cc2noc([C@@H]3CCC(=O)N(CC[NH+]4CCOCC4)C3)n2)CC1 ZINC000092001885 208146141 /nfs/dbraw/zinc/14/61/41/208146141.db2.gz QCULVLXHCPVWPS-QGZVFWFLSA-N 2 2 391.516 0.992 50 0 GCAALP Cc1cccc(C[NH+]2CCN(C(=O)Cn3nnnc3C[NH+]3CCCC3)CC2)c1 ZINC000011816042 221127183 /nfs/dbraw/zinc/12/71/83/221127183.db2.gz NQTWEOASGBYZFN-UHFFFAOYSA-N 2 2 383.500 0.922 50 0 GCAALP Cc1ccccc1C[N@@H+]1CCNC(=O)[C@H]1CC(=O)N(C)CC[NH+]1CCOCC1 ZINC000012074749 221148559 /nfs/dbraw/zinc/14/85/59/221148559.db2.gz OXDCZMBGILJACB-LJQANCHMSA-N 2 2 388.512 0.476 50 0 GCAALP Cc1ccccc1C[N@H+]1CCNC(=O)[C@H]1CC(=O)N(C)CC[NH+]1CCOCC1 ZINC000012074749 221148560 /nfs/dbraw/zinc/14/85/60/221148560.db2.gz OXDCZMBGILJACB-LJQANCHMSA-N 2 2 388.512 0.476 50 0 GCAALP O=S1(=O)C[C@@H]2[NH2+]CCN(c3cc[nH+]c(NCc4cn5ccccc5n4)n3)[C@@H]2C1 ZINC000097711856 136188618 /nfs/dbraw/zinc/18/86/18/136188618.db2.gz URTCEOVWAXTFPP-LSDHHAIUSA-N 2 2 399.480 0.312 50 0 GCAALP O=C(c1cn(C[C@@H]2CCC[NH2+]C2)nn1)N1CC[NH+](CCc2ccncc2)CC1 ZINC000067789676 222159077 /nfs/dbraw/zinc/15/90/77/222159077.db2.gz DSARSQDGAMHFRJ-GOSISDBHSA-N 2 2 383.500 0.673 50 0 GCAALP Cc1[nH+]ccn1CC[N@@H+](C)Cc1cc2n(n1)CCCN(S(=O)(=O)N(C)C)C2 ZINC000072407602 222255243 /nfs/dbraw/zinc/25/52/43/222255243.db2.gz QQNTWDYIWVSMHT-UHFFFAOYSA-N 2 2 395.533 0.532 50 0 GCAALP Cc1[nH+]ccn1CC[N@H+](C)Cc1cc2n(n1)CCCN(S(=O)(=O)N(C)C)C2 ZINC000072407602 222255246 /nfs/dbraw/zinc/25/52/46/222255246.db2.gz QQNTWDYIWVSMHT-UHFFFAOYSA-N 2 2 395.533 0.532 50 0 GCAALP COc1cc(C[N@@H+]2CCCOCC2)ccc1OC[C@H](O)C[NH+]1CCOCC1 ZINC000095499882 222334722 /nfs/dbraw/zinc/33/47/22/222334722.db2.gz DQOFJQWQPABZAK-GOSISDBHSA-N 2 2 380.485 0.989 50 0 GCAALP COc1cc(C[N@H+]2CCCOCC2)ccc1OC[C@H](O)C[NH+]1CCOCC1 ZINC000095499882 222334726 /nfs/dbraw/zinc/33/47/26/222334726.db2.gz DQOFJQWQPABZAK-GOSISDBHSA-N 2 2 380.485 0.989 50 0 GCAALP COc1ccc(C[N@@H+]2CCNC(=O)CC2)c(OC[C@@H](O)C[NH+]2CCCC2)c1 ZINC000095504903 222339521 /nfs/dbraw/zinc/33/95/21/222339521.db2.gz WGHFEXCWHQHVPA-KRWDZBQOSA-N 2 2 377.485 0.853 50 0 GCAALP COc1ccc(C[N@H+]2CCNC(=O)CC2)c(OC[C@@H](O)C[NH+]2CCCC2)c1 ZINC000095504903 222339524 /nfs/dbraw/zinc/33/95/24/222339524.db2.gz WGHFEXCWHQHVPA-KRWDZBQOSA-N 2 2 377.485 0.853 50 0 GCAALP Cn1c(C[NH+](C)C)nnc1[C@@H]1CCCN(C(=O)CN2CCC[N@H+](C)CC2)C1 ZINC000077517845 222285103 /nfs/dbraw/zinc/28/51/03/222285103.db2.gz OHCGNTVHDHZGOJ-MRXNPFEDSA-N 2 2 377.537 0.220 50 0 GCAALP Cn1c(C[NH+](C)C)nnc1[C@@H]1CCCN(C(=O)CN2CCC[N@@H+](C)CC2)C1 ZINC000077517845 222285107 /nfs/dbraw/zinc/28/51/07/222285107.db2.gz OHCGNTVHDHZGOJ-MRXNPFEDSA-N 2 2 377.537 0.220 50 0 GCAALP CC[N@@H+]1CCC[C@@H]1C(=O)N1CCC2(CC1)c1[nH+]c[nH]c1CCN2C(=O)COC ZINC000095524893 222348570 /nfs/dbraw/zinc/34/85/70/222348570.db2.gz KPKZOTPGUKBVDJ-MRXNPFEDSA-N 2 2 389.500 0.743 50 0 GCAALP CC[N@H+]1CCC[C@@H]1C(=O)N1CCC2(CC1)c1[nH+]c[nH]c1CCN2C(=O)COC ZINC000095524893 222348572 /nfs/dbraw/zinc/34/85/72/222348572.db2.gz KPKZOTPGUKBVDJ-MRXNPFEDSA-N 2 2 389.500 0.743 50 0 GCAALP CC1CC[NH+](Cc2nnnn2CCCC(=O)NCC[N@@H+]2CCC[C@H](O)C2)CC1 ZINC000012752385 570709600 /nfs/dbraw/zinc/70/96/00/570709600.db2.gz PZTSSXDJEACXJZ-KRWDZBQOSA-N 2 2 393.536 0.258 50 0 GCAALP CC1CC[NH+](Cc2nnnn2CCCC(=O)NCC[N@H+]2CCC[C@H](O)C2)CC1 ZINC000012752385 570709605 /nfs/dbraw/zinc/70/96/05/570709605.db2.gz PZTSSXDJEACXJZ-KRWDZBQOSA-N 2 2 393.536 0.258 50 0 GCAALP CC(=O)Nc1ccc2nc(C[N@@H+]3C[C@H](O)[C@@H](N4CC[NH+](C)CC4)C3)ccc2c1 ZINC000065489311 570770629 /nfs/dbraw/zinc/77/06/29/570770629.db2.gz OQDNEANOHYRJKZ-SFTDATJTSA-N 2 2 383.496 0.986 50 0 GCAALP CC(=O)Nc1ccc2nc(C[N@H+]3C[C@H](O)[C@@H](N4CC[NH+](C)CC4)C3)ccc2c1 ZINC000065489311 570770631 /nfs/dbraw/zinc/77/06/31/570770631.db2.gz OQDNEANOHYRJKZ-SFTDATJTSA-N 2 2 383.496 0.986 50 0 GCAALP CN(C)c1nc(N(C)C)c2c([nH+]1)CN(C(=O)[C@@H]([NH3+])Cc1ccc(O)cc1)CC2 ZINC000071682020 570842465 /nfs/dbraw/zinc/84/24/65/570842465.db2.gz LWJJGPKBRNVUPD-INIZCTEOSA-N 2 2 384.484 0.769 50 0 GCAALP O=C([C@@H]1CCC[N@@H+](C2CC[NH+](Cc3ccncc3)CC2)C1)N(CCO)CCO ZINC000071751393 570846679 /nfs/dbraw/zinc/84/66/79/570846679.db2.gz GIEAWIIENQBMFV-LJQANCHMSA-N 2 2 390.528 0.571 50 0 GCAALP 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/nfs/dbraw/zinc/13/39/59/1201133959.db2.gz OAFBTVDNSDISLA-CQSZACIVSA-N 2 2 382.468 0.996 50 0 GCAALP