smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC[N@@H+]1CCC[C@H]1CN(CC1CC[NH+](CCOC)CC1)C(=O)Cn1cncn1 ZINC000011934375 204363249 /nfs/dbraw/zinc/36/32/49/204363249.db2.gz FWGMOVONTIUKGL-IBGZPJMESA-N 2 0 392.548 0.949 50 0 GCAARP CNC(=O)[C@@H]1C[C@H](n2cc(-c3ccc(C[NH+]4CCN(C)CC4)cc3)nn2)C[NH2+]1 ZINC000067756415 205259135 /nfs/dbraw/zinc/25/91/35/205259135.db2.gz RWIUBLIVEABZQM-ROUUACIJSA-N 2 0 383.500 0.342 50 0 GCAARP O=C(N[C@H]1C[NH2+][C@H](C(=O)N2CCN(c3cc[nH+]cc3)CC2)C1)c1ccccc1 ZINC000067966182 205269658 /nfs/dbraw/zinc/26/96/58/205269658.db2.gz HUUCLNORTIRTQL-MJGOQNOKSA-N 2 0 379.464 0.891 50 0 GCAARP CC(C)[N@H+](C)CC(=O)N1CCC(c2nnc(CN3CC[NH+](C)CC3)n2C)CC1 ZINC000096132565 211303900 /nfs/dbraw/zinc/30/39/00/211303900.db2.gz JDTCMNJQBLISDO-UHFFFAOYSA-N 2 0 391.564 0.609 50 0 GCAARP COc1ccc(OC[C@@H](O)C[NH+]2CCC(O)CC2)c(CN2CC[NH+](C)CC2)c1 ZINC000020453524 210334964 /nfs/dbraw/zinc/33/49/64/210334964.db2.gz UDZBREFCJQRBEL-IBGZPJMESA-N 2 0 393.528 0.639 50 0 GCAARP COc1cc(C[NH2+]CC(C)(C)CO)ccc1OC[C@@H](O)C[NH+]1CCC(O)CC1 ZINC000012073520 221147209 /nfs/dbraw/zinc/14/72/09/221147209.db2.gz MVGIACNTDXTMKE-SFHVURJKSA-N 2 0 396.528 1.000 50 0 GCAARP COc1cc[nH+]c(N2CCN(C(=O)c3nnn(C4CC[NH2+]CC4)c3C)CC2)c1 ZINC000237589137 136192252 /nfs/dbraw/zinc/19/22/52/136192252.db2.gz QVKPOJXMYSWGOD-UHFFFAOYSA-N 2 0 385.472 0.877 50 0 GCAARP C[NH+]1CCC(O)(CNc2ncc(S(C)(=O)=O)c([C@H]3CCC[NH2+]C3)n2)CC1 ZINC000072477940 222266793 /nfs/dbraw/zinc/26/67/93/222266793.db2.gz CADFCNWXXOXGPG-ZDUSSCGKSA-N 2 0 383.518 0.216 50 0 GCAARP Cc1ccc(C)c(S(=O)(=O)N(CCC(=O)N2CC[NH2+]CC2)CC[NH+](C)C)c1 ZINC000035401359 570350765 /nfs/dbraw/zinc/35/07/65/570350765.db2.gz NOEFNGSFUWZQBP-UHFFFAOYSA-N 2 0 396.557 0.678 50 0 GCAARP CCOC(=O)c1ccc(N2C(=O)C[C@@H]([NH2+]CCN3CC[NH+](C)CC3)C2=O)cc1 ZINC000101814144 570835877 /nfs/dbraw/zinc/83/58/77/570835877.db2.gz ONIFQPZUYGMMOU-QGZVFWFLSA-N 2 0 388.468 0.332 50 0 GCAARP COc1cc(C[NH+]2CCC(O)CC2)ccc1OC[C@@H](O)C[NH+]1CCC(O)CC1 ZINC000095526891 571091196 /nfs/dbraw/zinc/09/11/96/571091196.db2.gz NBZBXPXXTPPLPR-IBGZPJMESA-N 2 0 394.512 0.848 50 0 GCAARP CC(C)CC[N@@H+]1CCNC(=O)[C@@H]1CC(=O)NCCCCC[NH+]1CCOCC1 ZINC000012571341 1196109264 /nfs/dbraw/zinc/10/92/64/1196109264.db2.gz LNGMQUDRMMDARV-SFHVURJKSA-N 2 0 382.549 0.842 50 0 GCAARP CC(=O)N[C@@H]1CCCN(C(=O)C[NH+]2CCC(CCC[NH+]3CCOCC3)CC2)C1 ZINC000095468470 1199871404 /nfs/dbraw/zinc/87/14/04/1199871404.db2.gz QMKZUVCMAOWFNE-HXUWFJFHSA-N 2 0 394.560 0.938 50 0 GCAARP CC[NH+]1CCN(C[C@H](O)COc2cccc(C[NH2+]CCC(=O)OC)c2)CC1 ZINC000019338355 210242134 /nfs/dbraw/zinc/24/21/34/210242134.db2.gz ABRNKZCIXMQACR-SFHVURJKSA-N 2 0 379.501 0.717 50 0 GCAARP C[NH+]1CCN(CC[NH2+][C@@H]2CC(=O)N(c3ccc(Br)cc3)C2=O)CC1 ZINC000022581935 204784968 /nfs/dbraw/zinc/78/49/68/204784968.db2.gz SVNVOBXSTVRRPU-OAHLLOKOSA-N 2 0 395.301 0.918 50 0 GCAARP COc1cccc(CN2CCC[C@](O)(C[NH+]3CCC([NH3+])CC3)C2=O)c1OC ZINC000067841783 205263159 /nfs/dbraw/zinc/26/31/59/205263159.db2.gz MDROYSUYHNYFSG-FQEVSTJZSA-N 2 0 377.485 0.980 50 0 GCAARP CCC[N@@H+]1CC2(C[C@H]1C(=O)N(CCO)Cc1cnn(C)c1)CC[NH+](C)CC2 ZINC000072429625 205350473 /nfs/dbraw/zinc/35/04/73/205350473.db2.gz UVTLLRQJUJUKAZ-SFHVURJKSA-N 2 0 377.533 0.937 50 0 GCAARP CC(C)[NH+]1CCN(CCCN2CC3(CCN(C(=O)CC[NH3+])CC3)OC2=O)CC1 ZINC000077471310 205364219 /nfs/dbraw/zinc/36/42/19/205364219.db2.gz LXAINNQJNBHNOV-UHFFFAOYSA-N 2 0 395.548 0.565 50 0 GCAARP O=C(C[NH+]1CCCC1)N1CCC2(CC[NH+](Cc3ncc[nH]3)CC2)[C@@H](CO)C1 ZINC000097514225 211365491 /nfs/dbraw/zinc/36/54/91/211365491.db2.gz GOIFXTHDWBKRDZ-QGZVFWFLSA-N 2 0 375.517 0.929 50 0 GCAARP C[N@@H+]1CCCN(C(=O)c2cccc(S(=O)(=O)N[C@@H]3CCC[NH2+]C3)c2)CC1 ZINC000095386894 211234968 /nfs/dbraw/zinc/23/49/68/211234968.db2.gz ABAHCUZZBLDNME-MRXNPFEDSA-N 2 0 380.514 0.495 50 0 GCAARP [NH3+]C1(C(=O)N2CCC([N@@H+]3CCC[C@@H](C(=O)NCc4ccccn4)C3)CC2)CC1 ZINC000071774566 211061876 /nfs/dbraw/zinc/06/18/76/211061876.db2.gz QSXFNMAFUXWPOL-MRXNPFEDSA-N 2 0 385.512 0.892 50 0 GCAARP COc1cccc(CN2CCC[C@@](O)(C[NH+]3CCC([NH3+])CC3)C2=O)c1OC ZINC000067841785 211024225 /nfs/dbraw/zinc/02/42/25/211024225.db2.gz MDROYSUYHNYFSG-HXUWFJFHSA-N 2 0 377.485 0.980 50 0 GCAARP CCn1c(=O)n(CC[NH+](C)C)nc1[C@@H]1CCCN(C(=O)C2CC[NH2+]CC2)C1 ZINC000067847514 211025330 /nfs/dbraw/zinc/02/53/30/211025330.db2.gz PUGONMQVCILXHV-MRXNPFEDSA-N 2 0 378.521 0.332 50 0 GCAARP O=C(c1ccc(N2[C@@H]3CC[C@H]2C[NH2+]C3)nc1)N1CCC([NH+]2CCOCC2)CC1 ZINC000067713370 211017745 /nfs/dbraw/zinc/01/77/45/211017745.db2.gz FSOZXRYIWLGMPZ-KDURUIRLSA-N 2 0 385.512 0.959 50 0 GCAARP CNC(=O)[C@@H]1C[C@@H](n2cc(-c3ccc(C[N@@H+]4CCCN(C)CC4)cc3)nn2)C[NH2+]1 ZINC000067689273 211017301 /nfs/dbraw/zinc/01/73/01/211017301.db2.gz KIGWFTLAPHFGTI-MOPGFXCFSA-N 2 0 397.527 0.732 50 0 GCAARP CNC(=O)C1CCN(CC(=O)NCc2ccccc2CN2CCOCC2)CC1 ZINC000012334153 570318064 /nfs/dbraw/zinc/31/80/64/570318064.db2.gz QJGYDMAEVXRKKX-UHFFFAOYSA-N 2 0 388.512 0.593 50 0 GCAARP CC[N@H+](CCO)Cc1ccc(OC[C@@H](O)CN2CC[NH+](CC)CC2)c(OC)c1 ZINC000019743908 1188088480 /nfs/dbraw/zinc/08/84/80/1188088480.db2.gz QGIMMFXLQAEASG-IBGZPJMESA-N 2 0 395.544 0.887 50 0 GCAARP C[NH+]1CCN(CC[NH2+][C@H]2CC(=O)N(c3ccc(Br)cc3)C2=O)CC1 ZINC000101814119 530362648 /nfs/dbraw/zinc/36/26/48/530362648.db2.gz SVNVOBXSTVRRPU-HNNXBMFYSA-N 2 0 395.301 0.918 50 0 GCAARP COC(=O)C1CC[NH+](C[C@H](O)COc2cccc(C[NH2+]CCCO)c2)CC1 ZINC000012112075 204372802 /nfs/dbraw/zinc/37/28/02/204372802.db2.gz XITNUNPSZBFXGW-SFHVURJKSA-N 2 0 380.485 0.783 50 0 GCAARP Cc1ccc(S(=O)(=O)N(CCC(=O)N2CC[NH2+]CC2)CC[NH+](C)C)c(C)c1 ZINC000045944130 205099759 /nfs/dbraw/zinc/09/97/59/205099759.db2.gz LXKDWXFKUKIGPI-UHFFFAOYSA-N 2 0 396.557 0.678 50 0 GCAARP CC(C)COC(=O)N[C@H]1C[NH2+][C@H](C(=O)N2CCN(c3cc[nH+]cc3)CC2)C1 ZINC000067847160 205264789 /nfs/dbraw/zinc/26/47/89/205264789.db2.gz NNWHVOSPADJRFA-WBVHZDCISA-N 2 0 375.473 0.843 50 0 GCAARP COCCn1c(CN2CCC([NH+]3CCOCC3)CC2)nnc1[C@H]1C[C@@H]([NH3+])C1 ZINC000244678701 206131776 /nfs/dbraw/zinc/13/17/76/206131776.db2.gz IINITOVRWLWGRP-IYBDPMFKSA-N 2 0 378.521 0.426 50 0 GCAARP O=C(NCC[NH+]1CCCCC1)c1cccc(S(=O)(=O)NC[C@@H]2CCC[NH2+]2)c1 ZINC000095363697 211224854 /nfs/dbraw/zinc/22/48/54/211224854.db2.gz HSNWMQHVPVYZQA-KRWDZBQOSA-N 2 0 394.541 0.933 50 0 GCAARP C[C@H](CC(=O)N1CCC2(CN(CC[NH+](C)C)C(=O)O2)CC1)[NH+]1CCOCC1 ZINC000077341670 211130364 /nfs/dbraw/zinc/13/03/64/211130364.db2.gz PZNXGRALZPJOKK-MRXNPFEDSA-N 2 0 382.505 0.472 50 0 GCAARP CC[NH+]1CCN(CCN2CC3(CC[NH+](C4CC[NH2+]CC4)CC3)OC2=O)CC1 ZINC000072425166 211116704 /nfs/dbraw/zinc/11/67/04/211116704.db2.gz GWVBUFVUPQSCLK-UHFFFAOYSA-N 3 0 379.549 0.663 50 0 GCAARP O[C@H](COc1ccccc1C[NH2+]CCN1CCOCC1)C[NH+]1CCSCC1 ZINC000019731951 210291101 /nfs/dbraw/zinc/29/11/01/210291101.db2.gz WXKRSDCISMQRSQ-IBGZPJMESA-N 2 0 395.569 0.897 50 0 GCAARP O=C(C[NH+]1CCCC1)N1CCC2(CC[NH+](Cc3ncc[nH]3)CC2)[C@H](CO)C1 ZINC000097514226 570245316 /nfs/dbraw/zinc/24/53/16/570245316.db2.gz GOIFXTHDWBKRDZ-KRWDZBQOSA-N 2 0 375.517 0.929 50 0 GCAARP CC[N@@H+]1CCC[C@@H]1CN(CC1CC[NH+](CCOC)CC1)C(=O)Cn1cnnn1 ZINC000015069238 570876808 /nfs/dbraw/zinc/87/68/08/570876808.db2.gz XURLPXDWFGMCTG-GOSISDBHSA-N 2 0 393.536 0.344 50 0 GCAARP CCC[N@@H+]1C[C@H]2CC[C@@H]1CN(C(=O)c1cn(CCN3CC[NH2+]CC3)nn1)C2 ZINC000095368905 571059835 /nfs/dbraw/zinc/05/98/35/571059835.db2.gz TYQJKQUEPPHDBX-IAGOWNOFSA-N 2 0 375.521 0.130 50 0 GCAARP CC[N@H+](CCO)Cc1ccc(OC[C@H](O)CN2CC[NH+](CC)CC2)c(OC)c1 ZINC000019743906 1188088571 /nfs/dbraw/zinc/08/85/71/1188088571.db2.gz QGIMMFXLQAEASG-LJQANCHMSA-N 2 0 395.544 0.887 50 0 GCAARP O=C(Cn1nccc1[C@@H]1CCC[NH2+]C1)N1CCC([NH+]2CCC(O)CC2)CC1 ZINC000426689233 1193957622 /nfs/dbraw/zinc/95/76/22/1193957622.db2.gz MLDSBACUOIBVGO-MRXNPFEDSA-N 2 0 375.517 0.798 50 0 GCAARP C[N@H+]1[C@@H](c2ccccc2F)[C@@H](CNC(=O)c2cn(CC[NH3+])nn2)C[C@H]1CO ZINC000077376377 211130100 /nfs/dbraw/zinc/13/01/00/211130100.db2.gz PWMPCZQOFJQYLX-IIYDPXPESA-N 2 0 376.436 0.160 50 0 GCAARP CC[NH+]1CCN(CCN2CC3(CC[NH+](C[C@H]4CCOC4)CC3)OC2=O)CC1 ZINC000072453432 211120185 /nfs/dbraw/zinc/12/01/85/211120185.db2.gz RNRYDUHZFOYBEU-GOSISDBHSA-N 2 0 380.533 0.947 50 0 GCAARP C[NH+]1CCC(O)(C[NH2+]C[C@]2(O)CCCN(Cc3ccc(F)cc3)C2=O)CC1 ZINC000067908837 211029992 /nfs/dbraw/zinc/02/99/92/211029992.db2.gz CDBVTYHWOCRURP-HXUWFJFHSA-N 2 0 379.476 0.726 50 0 GCAARP COc1ccc(F)c(CN2CCC[C@](O)(C[NH2+]CCN3CC[NH2+]CC3)C2=O)c1 ZINC000067834280 211025595 /nfs/dbraw/zinc/02/55/95/211025595.db2.gz LCNUIEDYKXYYHY-FQEVSTJZSA-N 2 0 394.491 0.183 50 0 GCAARP COc1ccc(S(=O)(=O)N(CCC(=O)N2CC[NH2+]CC2)CC[NH+](C)C)cc1 ZINC000045944125 571005107 /nfs/dbraw/zinc/00/51/07/571005107.db2.gz GNFVUZWUZYRJOE-UHFFFAOYSA-N 2 0 398.529 0.069 50 0 GCAARP O=C(C[NH+]1CCC2(CCC(=O)N(Cc3ccccn3)C2)CC1)N1CC[NH2+]CC1 ZINC000091807840 571031310 /nfs/dbraw/zinc/03/13/10/571031310.db2.gz IIMOKSUSLIWMFB-UHFFFAOYSA-N 2 0 385.512 0.718 50 0 GCAARP CC[NH+]1CCN(C[C@@H]2C[N@H+](Cc3ccc(-c4nn[nH]n4)cc3)C[C@@H]2CO)CC1 ZINC000095371337 571061302 /nfs/dbraw/zinc/06/13/02/571061302.db2.gz BYCITJCWQCWZBX-RTBURBONSA-N 2 0 385.516 0.545 50 0 GCAARP COC(=O)C1CC[NH+](C[C@@H](O)COc2cccc(C[NH2+]CCCO)c2)CC1 ZINC000012112074 1199601121 /nfs/dbraw/zinc/60/11/21/1199601121.db2.gz XITNUNPSZBFXGW-GOSISDBHSA-N 2 0 380.485 0.783 50 0 GCAARP CC[N@@H+]1CCC[C@@H]1CN(CC1CC[NH+](CCOC)CC1)C(=O)C1(C(N)=O)CC1 ZINC000014958819 210134514 /nfs/dbraw/zinc/13/45/14/210134514.db2.gz NIEWIDFHHITUKH-GOSISDBHSA-N 2 0 394.560 0.923 50 0 GCAARP COc1cc(C[NH2+]CCNC(C)=O)ccc1OC[C@H](O)C[NH+]1CCSCC1 ZINC000011838660 204355685 /nfs/dbraw/zinc/35/56/85/204355685.db2.gz XEVBIQIVJIOYGJ-QGZVFWFLSA-N 2 0 397.541 0.709 50 0 GCAARP COCCN1CCC[C@@](O)(C[N@@H+]2CCCN(c3cc[nH+]cc3C)CC2)C1=O ZINC000067741884 205258431 /nfs/dbraw/zinc/25/84/31/205258431.db2.gz SNMXATFNNGZTAZ-HXUWFJFHSA-N 2 0 376.501 0.902 50 0 GCAARP CNC(=O)[C@@H]1C[C@@H](n2cc(-c3ccc(C[NH+]4CCC(O)CC4)cc3)nn2)C[NH2+]1 ZINC000067788182 205259873 /nfs/dbraw/zinc/25/98/73/205259873.db2.gz CWOAGZMJHAVRSU-AEFFLSMTSA-N 2 0 384.484 0.551 50 0 GCAARP [NH3+]C1(C(=O)N2CCC([N@@H+]3CCC[C@@H](C(=O)NCc4cccnc4)C3)CC2)CC1 ZINC000071752111 205290847 /nfs/dbraw/zinc/29/08/47/205290847.db2.gz IUAKUCKQMJGWFK-QGZVFWFLSA-N 2 0 385.512 0.892 50 0 GCAARP NC(=O)CNC(=O)[C@@H]1CCC[N@@H+](C2CC[NH+](C3Cc4ccccc4C3)CC2)C1 ZINC000071759701 205293032 /nfs/dbraw/zinc/29/30/32/205293032.db2.gz CGKDRPGWJMJLFX-GOSISDBHSA-N 2 0 384.524 0.932 50 0 GCAARP CC(C)=CC[NH+]1CCC2(CC[C@H](CNC(=O)c3cn(CC[NH3+])nn3)O2)CC1 ZINC000077407185 205361960 /nfs/dbraw/zinc/36/19/60/205361960.db2.gz YZSKVGLCDZQJIO-MRXNPFEDSA-N 2 0 376.505 0.946 50 0 GCAARP CC(C)[NH+]1CCN(CCN2CC3(CCN(C(=O)CC[NH3+])CC3)OC2=O)CC1 ZINC000077320143 211128546 /nfs/dbraw/zinc/12/85/46/211128546.db2.gz SAPPDBPPTXCGMU-UHFFFAOYSA-N 2 0 381.521 0.175 50 0 GCAARP COCCNC(=O)[C@@H]1CCC[N@@H+](C2CCN(c3cc(C)[nH+]c(N)n3)CC2)C1 ZINC000071765415 136166506 /nfs/dbraw/zinc/16/65/06/136166506.db2.gz YKQSPUAZUVWPHT-OAHLLOKOSA-N 2 0 376.505 0.811 50 0 GCAARP C[NH+]1CCN(C[C@@H]2C[N@H+](Cc3cccc(N4CCOCC4)c3)C[C@@H]2CO)CC1 ZINC000095366053 536414146 /nfs/dbraw/zinc/41/41/46/536414146.db2.gz PPEWFCYXSOYGKE-NHCUHLMSSA-N 2 0 388.556 0.811 50 0 GCAARP O=C1C[C@H]([NH2+]C2CC2)C(=O)N1c1ccc(N2C(=O)C[C@H]([NH2+]C3CC3)C2=O)cc1 ZINC000100580975 570405928 /nfs/dbraw/zinc/40/59/28/570405928.db2.gz CYDURKKWJKRXOC-HOTGVXAUSA-N 2 0 382.420 0.454 50 0 GCAARP Cc1cc[nH+]c(NCCNC(=O)[C@H]2C[NH2+]C[C@@H](C(=O)N3CCOCC3)C2)c1 ZINC000091585701 571015541 /nfs/dbraw/zinc/01/55/41/571015541.db2.gz FOXITCSUUZSXDW-CVEARBPZSA-N 2 0 375.473 0.003 50 0 GCAARP Cn1c2ccccc2cc(C[N@@H+]2C[C@H](CO)[C@H](CN3CC[NH+](C)CC3)C2)c1=O ZINC000092061616 571042981 /nfs/dbraw/zinc/04/29/81/571042981.db2.gz IXISFRAUXVMAJL-WOJBJXKFSA-N 2 0 384.524 0.826 50 0 GCAARP CC[NH+]1CCN(C[C@H](O)COc2ccc(C[N@H+](C)CCO)cc2OC)CC1 ZINC000020598240 1188105095 /nfs/dbraw/zinc/10/50/95/1188105095.db2.gz JTPNQGCZRIBFDE-SFHVURJKSA-N 2 0 381.517 0.497 50 0 GCAARP CC[NH+]1CCN(C[C@@H](O)COc2ccc(C[N@H+](C)CCO)cc2OC)CC1 ZINC000020598239 1188105184 /nfs/dbraw/zinc/10/51/84/1188105184.db2.gz JTPNQGCZRIBFDE-GOSISDBHSA-N 2 0 381.517 0.497 50 0 GCAARP CN1CC[NH+](C2(CNC(=O)[C@@H]3CCC[N@H+](CC(N)=O)C3)CCCCC2)CC1 ZINC000823789393 1201608676 /nfs/dbraw/zinc/60/86/76/1201608676.db2.gz LMVCJAAQLXHFMN-QGZVFWFLSA-N 2 0 379.549 0.250 50 0 GCAARP Cc1c[nH+]ccc1NCCNC(=O)C[C@@H]1C(=O)NCCN1Cc1ccccc1 ZINC000827801721 1201708341 /nfs/dbraw/zinc/70/83/41/1201708341.db2.gz WVMSHCZURAXMKY-LJQANCHMSA-N 2 0 381.480 0.731 50 0 GCAARP C[NH+]1CCC(O)(C[NH2+]C[C@@]2(O)CCCN(Cc3ccc(F)cc3)C2=O)CC1 ZINC000067908838 205266622 /nfs/dbraw/zinc/26/66/22/205266622.db2.gz CDBVTYHWOCRURP-FQEVSTJZSA-N 2 0 379.476 0.726 50 0 GCAARP CC(C)[NH+]1CCN(CCCN2CC3(CC[NH+](C[C@H](O)CO)CC3)OC2=O)CC1 ZINC000072407636 205345588 /nfs/dbraw/zinc/34/55/88/205345588.db2.gz RBUGVYHQOFMIAF-SFHVURJKSA-N 2 0 398.548 0.043 50 0 GCAARP Cc1cc(N2C[C@H](CO)[C@H](C[NH+]3CCC(O)CC3)C2)nc(N2CCCC2)[nH+]1 ZINC000095367230 211228327 /nfs/dbraw/zinc/22/83/27/211228327.db2.gz YTZXQSXJDHKQHZ-IAGOWNOFSA-N 2 0 375.517 0.887 50 0 GCAARP CC[NH+]1CCN(CCN2CC3(CC[NH+](C[C@@H]4CCOC4)CC3)OC2=O)CC1 ZINC000072453431 211120839 /nfs/dbraw/zinc/12/08/39/211120839.db2.gz RNRYDUHZFOYBEU-SFHVURJKSA-N 2 0 380.533 0.947 50 0 GCAARP CC[NH+]1CCN(CCN2CC3(CCN([C@@H]4CCC[NH2+]C4)CC3)OC2=O)CC1 ZINC000072435544 211119752 /nfs/dbraw/zinc/11/97/52/211119752.db2.gz STHSQXCXDBCAMF-GOSISDBHSA-N 2 0 379.549 0.663 50 0 GCAARP CS(=O)(=O)c1cnc(N2CCC3(C2)CC[NH2+]CC3)nc1[C@@H]1CCC[NH2+]C1 ZINC000072432141 211118827 /nfs/dbraw/zinc/11/88/27/211118827.db2.gz VOHMXNXQEAWVRU-CQSZACIVSA-N 2 0 379.530 0.927 50 0 GCAARP [NH3+]CCn1cc(C(=O)N2C[C@@H](c3cccc(O)c3)[C@@H]3[C@H]2C2CC[NH+]3CC2)nn1 ZINC000072167584 211080788 /nfs/dbraw/zinc/08/07/88/211080788.db2.gz WJKWOANFJQMGDE-QXAKKESOSA-N 2 0 382.468 0.645 50 0 GCAARP Cc1cc(N2CCC([NH2+]CCNS(C)(=O)=O)CC2)nc(N2CCCC2)[nH+]1 ZINC000095508785 136180338 /nfs/dbraw/zinc/18/03/38/136180338.db2.gz YVSQZCCZKVIFOW-UHFFFAOYSA-N 2 0 382.534 0.493 50 0 GCAARP C[N@@H+]1CCCN(C(=O)c2ccc(N3CC[NH2+]CC3)c(NS(C)(=O)=O)c2)CC1 ZINC000096495051 136187285 /nfs/dbraw/zinc/18/72/85/136187285.db2.gz AKGHBPMEQYFECP-UHFFFAOYSA-N 2 0 395.529 0.245 50 0 GCAARP COc1cc(C[NH2+]CC(C)(C)CO)ccc1OC[C@H](O)C[NH+]1CCC(O)CC1 ZINC000012073525 570604727 /nfs/dbraw/zinc/60/47/27/570604727.db2.gz MVGIACNTDXTMKE-GOSISDBHSA-N 2 0 396.528 1.000 50 0 GCAARP CC[N@@H+]1CCC[C@H]1CN(CC1CC[NH+](CCOC)CC1)C(=O)Cn1cnnn1 ZINC000015069240 570876650 /nfs/dbraw/zinc/87/66/50/570876650.db2.gz XURLPXDWFGMCTG-SFHVURJKSA-N 2 0 393.536 0.344 50 0 GCAARP O=C(c1cn(CCN2CC[NH2+]CC2)nn1)N1C[C@H]2CC[C@H](C[N@H+]2CC2CC2)C1 ZINC000095508882 571080326 /nfs/dbraw/zinc/08/03/26/571080326.db2.gz PWKCHTZGBJFUEI-QZTJIDSGSA-N 2 0 387.532 0.130 50 0 GCAARP Cc1ccc(S(=O)(=O)N(CCC(=O)N2CC[NH2+]CC2)CC[NH+](C)C)cc1 ZINC000045944127 205100026 /nfs/dbraw/zinc/10/00/26/205100026.db2.gz QNHAXRIGKVBOQX-UHFFFAOYSA-N 2 0 382.530 0.369 50 0 GCAARP [NH3+]C1(C(=O)N2CCC([N@@H+]3CCC[C@H](C(=O)NCc4cccnc4)C3)CC2)CC1 ZINC000071752112 205292438 /nfs/dbraw/zinc/29/24/38/205292438.db2.gz IUAKUCKQMJGWFK-KRWDZBQOSA-N 2 0 385.512 0.892 50 0 GCAARP C[N@H+]1[C@@H]2CC[C@H]1CCN(Cc1cc3n(n1)CC[NH+](CCCn1cnnn1)C3)C2 ZINC000072426358 205349573 /nfs/dbraw/zinc/34/95/73/205349573.db2.gz NZNOASIWMRRMEL-ZWKOTPCHSA-N 2 0 385.520 0.444 50 0 GCAARP CC(C)=CC[NH+]1CCC2(CC[C@@H](CNC(=O)c3cn(CC[NH3+])nn3)O2)CC1 ZINC000077407186 211132981 /nfs/dbraw/zinc/13/29/81/211132981.db2.gz YZSKVGLCDZQJIO-INIZCTEOSA-N 2 0 376.505 0.946 50 0 GCAARP CC[N@H+](C)CC(=O)N1CCC([NH+]2CCC[C@H](C(=O)N3CCN(C)CC3)C2)CC1 ZINC000071776367 211062465 /nfs/dbraw/zinc/06/24/65/211062465.db2.gz LMGZVFPATSEDAN-SFHVURJKSA-N 2 0 393.576 0.415 50 0 GCAARP OCC(CO)[NH2+]Cc1cccc(OC[C@@H](O)C[N@@H+]2CCc3ccccc3C2)c1 ZINC000011950441 221141050 /nfs/dbraw/zinc/14/10/50/221141050.db2.gz IFUSEGBNEFSJCA-NRFANRHFSA-N 2 0 386.492 0.927 50 0 GCAARP COCC[NH+]1CCC(CNC(=O)C[C@@H]2C(=O)NCC[N@H+]2CCC(C)C)CC1 ZINC000012590185 1199685135 /nfs/dbraw/zinc/68/51/35/1199685135.db2.gz HMVBJCSRGTXHGV-GOSISDBHSA-N 2 0 382.549 0.698 50 0 GCAARP CC(=O)N[C@H]1CCCN(C(=O)C[NH+]2CCC(CCC[NH+]3CCOCC3)CC2)C1 ZINC000095468471 1199871705 /nfs/dbraw/zinc/87/17/05/1199871705.db2.gz QMKZUVCMAOWFNE-FQEVSTJZSA-N 2 0 394.560 0.938 50 0 GCAARP CC[NH+]1CCN(C[C@H](O)COc2ccc(C[NH2+]CCOC)cc2OC)CC1 ZINC000020601728 1199874443 /nfs/dbraw/zinc/87/44/43/1199874443.db2.gz ZAKHFJVBWYYOLB-SFHVURJKSA-N 2 0 381.517 0.808 50 0 GCAARP CC[NH+]1CCN(C[C@@H](O)COc2ccc(C[NH2+]CCOC)cc2OC)CC1 ZINC000020601727 1199875030 /nfs/dbraw/zinc/87/50/30/1199875030.db2.gz ZAKHFJVBWYYOLB-GOSISDBHSA-N 2 0 381.517 0.808 50 0 GCAARP Cc1c[nH+]ccc1NCCNC(=O)C[C@H]1C(=O)NCCN1Cc1ccccc1 ZINC000827801720 1201708543 /nfs/dbraw/zinc/70/85/43/1201708543.db2.gz WVMSHCZURAXMKY-IBGZPJMESA-N 2 0 381.480 0.731 50 0 GCAARP O=C(N1CCN(c2nnc(C(F)(F)F)s2)CC1)C12C[NH2+]CC1C[NH2+]C2 ZINC000096149060 211309193 /nfs/dbraw/zinc/30/91/93/211309193.db2.gz QNLMTBXYWYHSDF-UHFFFAOYSA-N 2 0 376.408 0.015 50 0 GCAARP COc1cc(C[N@@H+]2C[C@H](CO)[C@H](CN3CC[NH+](C)CC3)C2)cc2c1OCO2 ZINC000091738151 211205202 /nfs/dbraw/zinc/20/52/02/211205202.db2.gz MJAHUSUBIPJHKM-IAGOWNOFSA-N 2 0 377.485 0.712 50 0 GCAARP CCOC(=O)c1ccc(N2C(=O)C[C@H]([NH2+]CCN3CC[NH+](C)CC3)C2=O)cc1 ZINC000022581940 570322142 /nfs/dbraw/zinc/32/21/42/570322142.db2.gz ONIFQPZUYGMMOU-KRWDZBQOSA-N 2 0 388.468 0.332 50 0 GCAARP CC(=O)N1CCN(C(=O)[C@H](C)[N@@H+]2CC[C@@H](OCC[NH+]3CCCCC3)C2)CC1 ZINC000229880998 570378236 /nfs/dbraw/zinc/37/82/36/570378236.db2.gz VCPSEROHBTWMQQ-PKOBYXMFSA-N 2 0 380.533 0.642 50 0 GCAARP CC[N@@H+]1CCC[C@@H]1CN(CC[NH+](C)C)C(=O)c1csc(S(N)(=O)=O)c1 ZINC000170628284 639630514 /nfs/dbraw/zinc/63/05/14/639630514.db2.gz LMILLGCLUOWQFH-CQSZACIVSA-N 2 0 388.559 0.884 50 0 GCAARP O[C@@H](COc1ccccc1C[NH2+]CCN1CCOCC1)C[NH+]1CCSCC1 ZINC000019731949 207155717 /nfs/dbraw/zinc/15/57/17/207155717.db2.gz WXKRSDCISMQRSQ-LJQANCHMSA-N 2 0 395.569 0.897 50 0 GCAARP NS(=O)(=O)c1ccc(CNC(=O)[C@@]23C[NH2+]C[C@@H]2C[N@@H+](C2CCCC2)C3)cc1 ZINC000096141519 208271778 /nfs/dbraw/zinc/27/17/78/208271778.db2.gz UNUXLBFLVCUJLJ-DNVCBOLYSA-N 2 0 392.525 0.414 50 0 GCAARP CCn1c(=O)n(CC[NH+](C)C)nc1[C@H]1CCCN(C(=O)C2CC[NH2+]CC2)C1 ZINC000067847515 222163877 /nfs/dbraw/zinc/16/38/77/222163877.db2.gz PUGONMQVCILXHV-INIZCTEOSA-N 2 0 378.521 0.332 50 0 GCAARP COCC[N@H+](C)CCN1CC2(CCN(c3cc(C)[nH+]c(N)n3)CC2)OC1=O ZINC000077339820 536797497 /nfs/dbraw/zinc/79/74/97/536797497.db2.gz VSICKZAYCHHINK-UHFFFAOYSA-N 2 0 378.477 0.737 50 0 GCAARP C[NH+](C)CC(=O)N1CCC([N@@H+]2CCC[C@@H](C(=O)NCc3ccccn3)C2)CC1 ZINC000071757279 570849192 /nfs/dbraw/zinc/84/91/92/570849192.db2.gz MDQYKDHSYTZNRJ-QGZVFWFLSA-N 2 0 387.528 0.962 50 0 GCAARP O=C([C@@H]1CC2(C[NH2+]1)CC[NH2+]CC2)N(CCN1CCOCC1)Cc1ccco1 ZINC000072129443 570868035 /nfs/dbraw/zinc/86/80/35/570868035.db2.gz IDCMZXKUVXTGLX-SFHVURJKSA-N 2 0 376.501 0.672 50 0 GCAARP CS(=O)(=O)NC1CC[NH+]([C@@H]2c3ccccc3C3(CC[NH2+]CC3)[C@H]2O)CC1 ZINC000023478968 1187668936 /nfs/dbraw/zinc/66/89/36/1187668936.db2.gz GSGVDGBVKGDPNI-MSOLQXFVSA-N 2 0 379.526 0.737 50 0 GCAARP CC[NH+]1CCN(CCN2CC3(CCN([C@H]4CCC[NH2+]C4)CC3)OC2=O)CC1 ZINC000072435547 208024333 /nfs/dbraw/zinc/02/43/33/208024333.db2.gz STHSQXCXDBCAMF-SFHVURJKSA-N 2 0 379.549 0.663 50 0 GCAARP COc1ccc(OC[C@H](O)C[NH+]2CCC(O)CC2)c(C[NH+]2CCC(O)CC2)c1 ZINC000095505213 208206213 /nfs/dbraw/zinc/20/62/13/208206213.db2.gz KINMOBZSRUFFCB-LJQANCHMSA-N 2 0 394.512 0.848 50 0 GCAARP COc1ccc(F)c(CN2CCC[C@@](O)(C[NH2+]CCN3CC[NH2+]CC3)C2=O)c1 ZINC000067834281 222160664 /nfs/dbraw/zinc/16/06/64/222160664.db2.gz LCNUIEDYKXYYHY-HXUWFJFHSA-N 2 0 394.491 0.183 50 0 GCAARP CC[NH+]1CCN(CCOc2ccc(CN3C[C@H](O)[C@@H]([NH+](C)C)C3)cc2)CC1 ZINC000215725539 570290980 /nfs/dbraw/zinc/29/09/80/570290980.db2.gz KEGKXRKLULARPU-SFTDATJTSA-N 2 0 376.545 0.810 50 0 GCAARP C[NH+](C)C[C@@H](O)c1cc2n(n1)CCCN(C(=O)CCCN1CCOCC1)C2 ZINC000219621695 570371691 /nfs/dbraw/zinc/37/16/91/570371691.db2.gz JSNNZFILLYLVFK-GOSISDBHSA-N 2 0 379.505 0.323 50 0 GCAARP OCC(CO)[NH2+]Cc1cccc(OC[C@H](O)C[N@@H+]2CCc3ccccc3C2)c1 ZINC000011950449 212077143 /nfs/dbraw/zinc/07/71/43/212077143.db2.gz IFUSEGBNEFSJCA-OAQYLSRUSA-N 2 0 386.492 0.927 50 0 GCAARP CCN1C(=O)N(CC[NH+](C)C)C(=O)C12CC[NH+](Cc1cn(C)nc1C)CC2 ZINC000014742591 207028019 /nfs/dbraw/zinc/02/80/19/207028019.db2.gz QGDXWOPGWUTMEY-UHFFFAOYSA-N 2 0 376.505 0.909 50 0 GCAARP CC[NH+]1CCN(C[C@@H](O)COc2cccc(C[NH2+]CCC(=O)OC)c2)CC1 ZINC000019338350 207116892 /nfs/dbraw/zinc/11/68/92/207116892.db2.gz ABRNKZCIXMQACR-GOSISDBHSA-N 2 0 379.501 0.717 50 0 GCAARP COCC[N@H+](C)Cc1ccc(OC)c(OC[C@@H](O)CN2CC[NH+](C)CC2)c1 ZINC000023373119 207275794 /nfs/dbraw/zinc/27/57/94/207275794.db2.gz SKBONWVVEOGQBS-SFHVURJKSA-N 2 0 381.517 0.761 50 0 GCAARP CS(=O)(=O)c1cnc(N2CCC3(C2)CC[NH2+]CC3)nc1[C@H]1CCC[NH2+]C1 ZINC000072432142 208025130 /nfs/dbraw/zinc/02/51/30/208025130.db2.gz VOHMXNXQEAWVRU-AWEZNQCLSA-N 2 0 379.530 0.927 50 0 GCAARP C[N@H+](CCO)C[C@@H]1CN(C(=O)C[NH+]2CCC(c3ccccc3)CC2)C[C@@H]1CO ZINC000091679446 208133668 /nfs/dbraw/zinc/13/36/68/208133668.db2.gz QPFOITCEZKZEDL-NHCUHLMSSA-N 2 0 389.540 0.857 50 0 GCAARP Cc1c[nH+]ccc1NCCNC(=O)[C@H]1C[NH2+]C[C@H](C(=O)N2CCOCC2)C1 ZINC000091997802 208145531 /nfs/dbraw/zinc/14/55/31/208145531.db2.gz YIYSFBVHBIOLFE-HZPDHXFCSA-N 2 0 375.473 0.003 50 0 GCAARP O=C(N1CCN(CCCOc2ccc(F)cc2)CC1)C12C[NH2+]CC1C[NH2+]C2 ZINC000096150804 208276322 /nfs/dbraw/zinc/27/63/22/208276322.db2.gz WLQAANARFUGUHS-UHFFFAOYSA-N 2 0 376.476 0.548 50 0 GCAARP Cc1cc(N2CCC([N@@H+]3CCC[C@H](C(=O)N4CCOCC4)C3)CC2)nc(N)[nH+]1 ZINC000071714530 136165670 /nfs/dbraw/zinc/16/56/70/136165670.db2.gz SSFRSYBKAOGRAH-INIZCTEOSA-N 2 0 388.516 0.907 50 0 GCAARP NC(=O)CNC(=O)[C@H]1CCC[N@@H+](C2CC[NH+](C3Cc4ccccc4C3)CC2)C1 ZINC000071759700 222193815 /nfs/dbraw/zinc/19/38/15/222193815.db2.gz CGKDRPGWJMJLFX-SFHVURJKSA-N 2 0 384.524 0.932 50 0 GCAARP C[NH+]1CCN(CCOc2ccccc2C[N@@H+]2CC[C@]3(CC(=O)NC3=O)C2)CC1 ZINC000082106765 222309197 /nfs/dbraw/zinc/30/91/97/222309197.db2.gz QLSFRYYCPUPTPI-NRFANRHFSA-N 2 0 386.496 0.551 50 0 GCAARP COCC[N@H+](C)Cc1ccc(OC)c(OC[C@H](O)CN2CC[NH+](C)CC2)c1 ZINC000023373122 570357821 /nfs/dbraw/zinc/35/78/21/570357821.db2.gz SKBONWVVEOGQBS-GOSISDBHSA-N 2 0 381.517 0.761 50 0 GCAARP O=C([C@H]1CC2(C[NH2+]1)CC[NH2+]CC2)N(CCN1CCOCC1)Cc1ccco1 ZINC000072129444 570868115 /nfs/dbraw/zinc/86/81/15/570868115.db2.gz IDCMZXKUVXTGLX-GOSISDBHSA-N 2 0 376.501 0.672 50 0 GCAARP CC[N@@H+]1CCC[C@H]1CN(CC[NH+](C)C)C(=O)c1csc(S(N)(=O)=O)c1 ZINC000170628285 639630698 /nfs/dbraw/zinc/63/06/98/639630698.db2.gz LMILLGCLUOWQFH-AWEZNQCLSA-N 2 0 388.559 0.884 50 0 GCAARP O=C(Cn1nccc1[C@H]1CCC[NH2+]C1)N1CCC([NH+]2CCC(O)CC2)CC1 ZINC000426689228 1193957828 /nfs/dbraw/zinc/95/78/28/1193957828.db2.gz MLDSBACUOIBVGO-INIZCTEOSA-N 2 0 375.517 0.798 50 0 GCAARP C[NH+](C)CCN1C[C@@H](C(=O)N2CCC([NH+]3CCSCC3)CC2)CCC1=O ZINC000012072859 1199570685 /nfs/dbraw/zinc/57/06/85/1199570685.db2.gz LTKWCYXLMXEELH-INIZCTEOSA-N 2 0 382.574 0.826 50 0 GCAARP CC(C)[NH+]1CCN(CCCN2CC3(CC[NH+](C[C@@H](O)CO)CC3)OC2=O)CC1 ZINC000072407637 208016564 /nfs/dbraw/zinc/01/65/64/208016564.db2.gz RBUGVYHQOFMIAF-GOSISDBHSA-N 2 0 398.548 0.043 50 0 GCAARP C[NH+]1CCC(O)(CNc2ncc(S(C)(=O)=O)c([C@@H]3CCC[NH2+]C3)n2)CC1 ZINC000072477939 208029868 /nfs/dbraw/zinc/02/98/68/208029868.db2.gz CADFCNWXXOXGPG-CYBMUJFWSA-N 2 0 383.518 0.216 50 0 GCAARP CC[NH+]1CCN(CCCN2CC3(CCN(C(=O)[C@H](C)[NH3+])CC3)OC2=O)CC1 ZINC000077299383 208038191 /nfs/dbraw/zinc/03/81/91/208038191.db2.gz WSPAEHKOIBAIMN-INIZCTEOSA-N 2 0 381.521 0.175 50 0 GCAARP Cc1cc(N2CC[NH+](C)CC2)n2nc(CN3CC[NH+](CC(C)C)CC3)nc2n1 ZINC000065311633 136163200 /nfs/dbraw/zinc/16/32/00/136163200.db2.gz IQHZVQARGUAKJH-UHFFFAOYSA-N 2 0 386.548 0.958 50 0 GCAARP Cc1cc(N2CCC([N@@H+]3CCC[C@@H](C(=O)N4CCOCC4)C3)CC2)nc(N)[nH+]1 ZINC000071714532 136165756 /nfs/dbraw/zinc/16/57/56/136165756.db2.gz SSFRSYBKAOGRAH-MRXNPFEDSA-N 2 0 388.516 0.907 50 0 GCAARP O=C(CC[NH+]1CCN(c2ccccn2)CC1)NCCCC[NH+]1CCOCC1 ZINC000072294502 136167983 /nfs/dbraw/zinc/16/79/83/136167983.db2.gz IQYZFSMSUWAXRY-UHFFFAOYSA-N 2 0 375.517 0.822 50 0 GCAARP CC[NH+]1CCN(CCN2CC3(CCN(C(=O)[C@H]4CCC[NH2+]4)CC3)OC2=O)CC1 ZINC000077406511 222281405 /nfs/dbraw/zinc/28/14/05/222281405.db2.gz NNGPLADXFSIETF-QGZVFWFLSA-N 2 0 393.532 0.189 50 0 GCAARP COC(CN1CC[NH+]([C@@H]2c3ccccc3C3(CC[NH2+]CC3)[C@H]2O)CC1)OC ZINC000020451527 570702175 /nfs/dbraw/zinc/70/21/75/570702175.db2.gz NQIISIOUMNGZFB-UXHICEINSA-N 2 0 375.513 0.960 50 0 GCAARP COc1cccc(CN2CCC[C@](O)(C[NH2+]C3CC[NH2+]CC3)C2=O)c1OC ZINC000067981824 570799644 /nfs/dbraw/zinc/79/96/44/570799644.db2.gz WMBTXYUVTGUXOO-FQEVSTJZSA-N 2 0 377.485 0.899 50 0 GCAARP CC[NH+]1CCN(c2ncc(N3CCC(C(=O)NCC[NH+](C)C)CC3)cn2)CC1 ZINC000065166773 570842138 /nfs/dbraw/zinc/84/21/38/570842138.db2.gz XDULYFQMBGQRJM-UHFFFAOYSA-N 2 0 389.548 0.513 50 0 GCAARP Cc1ccccc1S(=O)(=O)N(CCC(=O)N1CC[NH2+]CC1)CC[NH+](C)C ZINC000045944134 571005053 /nfs/dbraw/zinc/00/50/53/571005053.db2.gz WAZWCBHGJNJUAC-UHFFFAOYSA-N 2 0 382.530 0.369 50 0 GCAARP CC[NH+](CC)C[C@H](O)COc1cc(CN2CC[NH+](CCO)CC2)ccc1OC ZINC000023359771 1187580470 /nfs/dbraw/zinc/58/04/70/1187580470.db2.gz DFBVPLUVWZRZJZ-IBGZPJMESA-N 2 0 395.544 0.887 50 0 GCAARP CN1CC[NH+](C2(CNC(=O)[C@H]3CCC[N@H+](CC(N)=O)C3)CCCCC2)CC1 ZINC000823789392 1201608500 /nfs/dbraw/zinc/60/85/00/1201608500.db2.gz LMVCJAAQLXHFMN-KRWDZBQOSA-N 2 0 379.549 0.250 50 0 GCAARP O=C(Cn1ccc([C@H]2CCC[NH2+]C2)n1)N1CCC([NH+]2CCC(O)CC2)CC1 ZINC000426573345 231242004 /nfs/dbraw/zinc/24/20/04/231242004.db2.gz XUKLVUYAJFPYRZ-INIZCTEOSA-N 2 0 375.517 0.798 50 0 GCAARP CCC[N@@H+]1CC2(C[C@@H]1C(=O)N(CCO)Cc1cnn(C)c1)CC[NH+](C)CC2 ZINC000072429623 208025115 /nfs/dbraw/zinc/02/51/15/208025115.db2.gz UVTLLRQJUJUKAZ-GOSISDBHSA-N 2 0 377.533 0.937 50 0 GCAARP CN1CCN(C(=O)c2cn(CC[C@@H]3CCCC[NH2+]3)nn2)CC12CC[NH2+]CC2 ZINC000077288103 208035645 /nfs/dbraw/zinc/03/56/45/208035645.db2.gz VRAJSPDPGVAKNB-INIZCTEOSA-N 2 0 375.521 0.320 50 0 GCAARP CC[NH+]1CCN(CCN2CC3(CCN(C(=O)[C@H](C)[NH2+]C)CC3)OC2=O)CC1 ZINC000077353686 208040248 /nfs/dbraw/zinc/04/02/48/208040248.db2.gz QPNKDNQPBVMPDW-INIZCTEOSA-N 2 0 381.521 0.045 50 0 GCAARP Cc1cc[nH+]c(NCCNC(=O)[C@H]2C[NH2+]C[C@H](C(=O)N3CCOCC3)C2)c1 ZINC000091643274 208129023 /nfs/dbraw/zinc/12/90/23/208129023.db2.gz FOXITCSUUZSXDW-HZPDHXFCSA-N 2 0 375.473 0.003 50 0 GCAARP C[NH+](C)CCN1C[C@H](C(=O)N2CCC([NH+]3CCSCC3)CC2)CCC1=O ZINC000012072861 221147347 /nfs/dbraw/zinc/14/73/47/221147347.db2.gz LTKWCYXLMXEELH-MRXNPFEDSA-N 2 0 382.574 0.826 50 0 GCAARP C[NH+]1CCC(O)(C[NH2+]C[C@@]2(O)CCCN(CCc3ccccc3)C2=O)CC1 ZINC000067850230 222164267 /nfs/dbraw/zinc/16/42/67/222164267.db2.gz FULCCGYOEUESDN-NRFANRHFSA-N 2 0 375.513 0.629 50 0 GCAARP C[NH+](C)CC(=O)N1CCC([N@@H+]2CCC[C@H](C(=O)NCc3ccccn3)C2)CC1 ZINC000071757278 222193227 /nfs/dbraw/zinc/19/32/27/222193227.db2.gz MDQYKDHSYTZNRJ-KRWDZBQOSA-N 2 0 387.528 0.962 50 0 GCAARP C[NH+]1CCN(CCOc2ccccc2C[N@@H+]2CC[C@@]3(CC(=O)NC3=O)C2)CC1 ZINC000082106766 222309054 /nfs/dbraw/zinc/30/90/54/222309054.db2.gz QLSFRYYCPUPTPI-OAQYLSRUSA-N 2 0 386.496 0.551 50 0 GCAARP Cn1c(CN2CC[NH+](C)CC2)nnc1C1CC[NH+](Cc2cccnc2N)CC1 ZINC000096131894 570211449 /nfs/dbraw/zinc/21/14/49/570211449.db2.gz XXAXUGMZHVIZOZ-UHFFFAOYSA-N 2 0 384.532 0.919 50 0 GCAARP COCCN1CCC[C@](O)(C[N@@H+]2CCCN(c3cc[nH+]cc3C)CC2)C1=O ZINC000106733578 570306969 /nfs/dbraw/zinc/30/69/69/570306969.db2.gz SNMXATFNNGZTAZ-FQEVSTJZSA-N 2 0 376.501 0.902 50 0 GCAARP COCCC[NH2+]Cc1ccc(OC)cc1OC[C@H](O)CN1CC[NH+](C)CC1 ZINC000023361118 570356817 /nfs/dbraw/zinc/35/68/17/570356817.db2.gz PVLQBKCXGVKDRV-GOSISDBHSA-N 2 0 381.517 0.808 50 0 GCAARP C[NH+](C)C[C@H](O)c1cc2n(n1)CCCN(C(=O)CCCN1CCOCC1)C2 ZINC000219621765 570371832 /nfs/dbraw/zinc/37/18/32/570371832.db2.gz JSNNZFILLYLVFK-SFHVURJKSA-N 2 0 379.505 0.323 50 0 GCAARP COc1cc(C[NH2+]CCNC(C)=O)ccc1OC[C@@H](O)C[NH+]1CCSCC1 ZINC000011838657 570586679 /nfs/dbraw/zinc/58/66/79/570586679.db2.gz XEVBIQIVJIOYGJ-KRWDZBQOSA-N 2 0 397.541 0.709 50 0 GCAARP Cc1cccc(S(=O)(=O)N(CCC(=O)N2CC[NH2+]CC2)CC[NH+](C)C)c1 ZINC000045944138 571005192 /nfs/dbraw/zinc/00/51/92/571005192.db2.gz HFBPIGYOKWRFIA-UHFFFAOYSA-N 2 0 382.530 0.369 50 0 GCAARP CC[NH+](CC)C[C@@H](O)COc1cc(CN2CC[NH+](CCO)CC2)ccc1OC ZINC000023359768 1187579392 /nfs/dbraw/zinc/57/93/92/1187579392.db2.gz DFBVPLUVWZRZJZ-LJQANCHMSA-N 2 0 395.544 0.887 50 0 GCAARP O=C(Cn1ccc([C@@H]2CCC[NH2+]C2)n1)N1CCC([NH+]2CCC(O)CC2)CC1 ZINC000426573346 231242501 /nfs/dbraw/zinc/24/25/01/231242501.db2.gz XUKLVUYAJFPYRZ-MRXNPFEDSA-N 2 0 375.517 0.798 50 0 GCAARP CC(=O)N1CCN(C(=O)[C@@H](C)[N@@H+]2CC[C@@H](OCC[NH+]3CCCCC3)C2)CC1 ZINC000229880992 206260181 /nfs/dbraw/zinc/26/01/81/206260181.db2.gz VCPSEROHBTWMQQ-IEBWSBKVSA-N 2 0 380.533 0.642 50 0 GCAARP O=C1C[C@@H]([NH2+]C2CC2)C(=O)N1c1ccc(N2C(=O)C[C@H]([NH2+]C3CC3)C2=O)cc1 ZINC000013388237 221268308 /nfs/dbraw/zinc/26/83/08/221268308.db2.gz CYDURKKWJKRXOC-IYBDPMFKSA-N 2 0 382.420 0.454 50 0 GCAARP COCCNC(=O)[C@H]1CCC[N@@H+](C2CCN(c3cc(C)[nH+]c(N)n3)CC2)C1 ZINC000071765414 136166538 /nfs/dbraw/zinc/16/65/38/136166538.db2.gz YKQSPUAZUVWPHT-HNNXBMFYSA-N 2 0 376.505 0.811 50 0 GCAARP CNC(=O)[C@@H]1C[C@@H](n2cc(-c3ccc(C[NH+]4CCN(C)CC4)cc3)nn2)C[NH2+]1 ZINC000067460146 222147216 /nfs/dbraw/zinc/14/72/16/222147216.db2.gz RWIUBLIVEABZQM-MSOLQXFVSA-N 2 0 383.500 0.342 50 0 GCAARP CNC(=O)[C@@H]1C[C@H](n2cc(-c3ccc(C[N@@H+]4CCCN(C)CC4)cc3)nn2)C[NH2+]1 ZINC000067603992 222150648 /nfs/dbraw/zinc/15/06/48/222150648.db2.gz KIGWFTLAPHFGTI-OALUTQOASA-N 2 0 397.527 0.732 50 0 GCAARP CN1CCN(C(=O)[C@@H]2CCC[N@@H+](C3CCN(C(=O)CCC[NH3+])CC3)C2)CC1 ZINC000071754658 222192120 /nfs/dbraw/zinc/19/21/20/222192120.db2.gz HEIZHIACKNCCSJ-QGZVFWFLSA-N 2 0 379.549 0.202 50 0 GCAARP COc1ccc(OC[C@@H](O)C[NH+]2CCC(O)CC2)c(C[NH+]2CCC(O)CC2)c1 ZINC000095505214 222339654 /nfs/dbraw/zinc/33/96/54/222339654.db2.gz KINMOBZSRUFFCB-IBGZPJMESA-N 2 0 394.512 0.848 50 0 GCAARP COc1cc(NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)C[NH3+])cc2ccccc21 ZINC000002561003 570290931 /nfs/dbraw/zinc/29/09/31/570290931.db2.gz CMXOJPNFUOTQBY-HNNXBMFYSA-N 2 0 386.456 0.494 50 0 GCAARP COCCC[NH2+]Cc1ccc(OC)cc1OC[C@@H](O)CN1CC[NH+](C)CC1 ZINC000023361115 570356779 /nfs/dbraw/zinc/35/67/79/570356779.db2.gz PVLQBKCXGVKDRV-SFHVURJKSA-N 2 0 381.517 0.808 50 0 GCAARP O=C1C[C@@H]([NH2+]C2CC2)C(=O)N1c1ccc(N2C(=O)C[C@@H]([NH2+]C3CC3)C2=O)cc1 ZINC000004954108 570381243 /nfs/dbraw/zinc/38/12/43/570381243.db2.gz CYDURKKWJKRXOC-HZPDHXFCSA-N 2 0 382.420 0.454 50 0 GCAARP COc1cccc(CN2CCC[C@@](O)(C[NH2+]C3CC[NH2+]CC3)C2=O)c1OC ZINC000067981826 570799570 /nfs/dbraw/zinc/79/95/70/570799570.db2.gz WMBTXYUVTGUXOO-HXUWFJFHSA-N 2 0 377.485 0.899 50 0 GCAARP CN1CCN(C(=O)[C@H]2CCC[N@@H+](C3CCN(C(=O)CCC[NH3+])CC3)C2)CC1 ZINC000071754659 570848364 /nfs/dbraw/zinc/84/83/64/570848364.db2.gz HEIZHIACKNCCSJ-KRWDZBQOSA-N 2 0 379.549 0.202 50 0 GCAARP [NH3+]C1(C(=O)N2CCC([N@@H+]3CCC[C@H](C(=O)NCc4ccccn4)C3)CC2)CC1 ZINC000071774567 570852554 /nfs/dbraw/zinc/85/25/54/570852554.db2.gz QSXFNMAFUXWPOL-INIZCTEOSA-N 2 0 385.512 0.892 50 0 GCAARP CC(=O)N1CCN(C(=O)[C@H](C)[N@@H+]2CC[C@H](OCC[NH+]3CCCCC3)C2)CC1 ZINC000079105443 1186744983 /nfs/dbraw/zinc/74/49/83/1186744983.db2.gz VCPSEROHBTWMQQ-HKUYNNGSSA-N 2 0 380.533 0.642 50 0 GCAARP CN(C)C(=O)CN1CCOC2(CC[NH+](Cc3ccc(N(C)C)nc3)CC2)C1 ZINC000823629684 1201606463 /nfs/dbraw/zinc/60/64/63/1201606463.db2.gz HHMPPFBAEGDWMJ-UHFFFAOYSA-N 2 0 375.517 0.903 50 0 GCAARP Cc1c(C[NH+]2CCC3(CC2)CN(C(=O)[C@H]2CC[N@H+](C)C2)CCO3)cnn1C ZINC000823754926 1201607241 /nfs/dbraw/zinc/60/72/41/1201607241.db2.gz BRJNJWXBUOIBLX-KRWDZBQOSA-N 2 0 375.517 0.874 50 0 GCAARP CC(C)C[N@@H+]1CCCn2nc(CNC(=O)CN3CC[C@H]([NH+](C)C)C3)cc2C1 ZINC000082106666 208080638 /nfs/dbraw/zinc/08/06/38/208080638.db2.gz QLJCXRZBEVMQBN-SFHVURJKSA-N 2 0 376.549 0.997 50 0 GCAARP O=C1CC[N@H+](Cc2ccccc2OC[C@H](O)C[NH+]2CCSCC2)CCN1 ZINC000012052835 221145130 /nfs/dbraw/zinc/14/51/30/221145130.db2.gz HIKHRVHGFGQCDT-QGZVFWFLSA-N 2 0 379.526 0.797 50 0 GCAARP CC[NH+]1CCN(CCN2CC3(CC[NH+](C[C@H]4CCC[NH2+]C4)CC3)OC2=O)CC1 ZINC000072438038 222260254 /nfs/dbraw/zinc/26/02/54/222260254.db2.gz FQSWJYJMLVYGSQ-IBGZPJMESA-N 3 0 393.576 0.910 50 0 GCAARP C[NH+]1CCN(C[C@@H]2C[N@H+](Cc3cnc(-c4ccccn4)nc3)C[C@@H]2CO)CC1 ZINC000092107966 222329412 /nfs/dbraw/zinc/32/94/12/222329412.db2.gz NYNSCOBVIFNVRW-RTBURBONSA-N 2 0 382.512 0.826 50 0 GCAARP CN1CCN(C(=O)c2cn(CC[C@H]3CCCC[NH2+]3)nn2)CC12CC[NH2+]CC2 ZINC000077288104 222278047 /nfs/dbraw/zinc/27/80/47/222278047.db2.gz VRAJSPDPGVAKNB-MRXNPFEDSA-N 2 0 375.521 0.320 50 0 GCAARP COc1cc(C[NH+]2CCC(O)CC2)ccc1OC[C@H](O)C[NH+]1CCC(O)CC1 ZINC000095526890 222350419 /nfs/dbraw/zinc/35/04/19/222350419.db2.gz NBZBXPXXTPPLPR-LJQANCHMSA-N 2 0 394.512 0.848 50 0 GCAARP O=S(=O)(c1c(N2CC[NH2+]CC2)nn2c1ncc1c2CC[NH2+]C1)c1ccccc1 ZINC000085393447 570225337 /nfs/dbraw/zinc/22/53/37/570225337.db2.gz UWGPMPMUJZYHKF-UHFFFAOYSA-N 2 0 398.492 0.617 50 0 GCAARP CC[N@@H+]1CCC[C@@H]1CN(CC1CC[NH+](CCOC)CC1)C(=O)Cn1cncn1 ZINC000011934374 570593535 /nfs/dbraw/zinc/59/35/35/570593535.db2.gz FWGMOVONTIUKGL-LJQANCHMSA-N 2 0 392.548 0.949 50 0 GCAARP CNC(=O)[C@@H]1C[C@H](n2cc(-c3ccc(C[NH+]4CCC(O)CC4)cc3)nn2)C[NH2+]1 ZINC000067649455 570784853 /nfs/dbraw/zinc/78/48/53/570784853.db2.gz CWOAGZMJHAVRSU-WMZOPIPTSA-N 2 0 384.484 0.551 50 0 GCAARP COc1ccc(OC[C@H](O)C[NH+]2CCC(O)CC2)c(CN2CC[NH+](C)CC2)c1 ZINC000020453526 207194742 /nfs/dbraw/zinc/19/47/42/207194742.db2.gz UDZBREFCJQRBEL-LJQANCHMSA-N 2 0 393.528 0.639 50 0 GCAARP COCC[NH+]1CCC(CNC(=O)C[C@H]2C(=O)NCC[N@H+]2CCC(C)C)CC1 ZINC000012590182 221211015 /nfs/dbraw/zinc/21/10/15/221211015.db2.gz HMVBJCSRGTXHGV-SFHVURJKSA-N 2 0 382.549 0.698 50 0 GCAARP C[NH+]1CCC(O)(C[NH2+]C[C@]2(O)CCCN(CCc3ccccc3)C2=O)CC1 ZINC000067850228 222163751 /nfs/dbraw/zinc/16/37/51/222163751.db2.gz FULCCGYOEUESDN-OAQYLSRUSA-N 2 0 375.513 0.629 50 0 GCAARP CC[NH+]1CCN(CCN2CC3(CC[NH+](C[C@@H]4CCC[NH2+]C4)CC3)OC2=O)CC1 ZINC000072438033 222261608 /nfs/dbraw/zinc/26/16/08/222261608.db2.gz FQSWJYJMLVYGSQ-LJQANCHMSA-N 3 0 393.576 0.910 50 0 GCAARP C[C@@H](CC(=O)N1CCC2(CN(CC[NH+](C)C)C(=O)O2)CC1)[NH+]1CCOCC1 ZINC000077341661 222279332 /nfs/dbraw/zinc/27/93/32/222279332.db2.gz PZNXGRALZPJOKK-INIZCTEOSA-N 2 0 382.505 0.472 50 0 GCAARP CC[C@H]([NH3+])C(=O)N1CCC2(CN(CCN3CC[NH+](CC)CC3)C(=O)O2)CC1 ZINC000077522505 222285002 /nfs/dbraw/zinc/28/50/02/222285002.db2.gz WVZIYGNDYAXLMK-INIZCTEOSA-N 2 0 381.521 0.175 50 0 GCAARP CC(=O)N1CCN(C(=O)[C@@H](C)[N@@H+]2CC[C@H](OCC[NH+]3CCCCC3)C2)CC1 ZINC000079105450 1186745011 /nfs/dbraw/zinc/74/50/11/1186745011.db2.gz VCPSEROHBTWMQQ-MJGOQNOKSA-N 2 0 380.533 0.642 50 0 GCAARP CC(C)CC[N@@H+]1CCNC(=O)[C@H]1CC(=O)NCCCCC[NH+]1CCOCC1 ZINC000012571348 1199682983 /nfs/dbraw/zinc/68/29/83/1199682983.db2.gz LNGMQUDRMMDARV-GOSISDBHSA-N 2 0 382.549 0.842 50 0 GCAARP Cc1c(C[NH+]2CCC3(CC2)CN(C(=O)[C@@H]2CC[N@H+](C)C2)CCO3)cnn1C ZINC000823754927 1201606829 /nfs/dbraw/zinc/60/68/29/1201606829.db2.gz BRJNJWXBUOIBLX-QGZVFWFLSA-N 2 0 375.517 0.874 50 0 GCAARP