smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[NH+]1CCC([N@@H+]2CCC[C@H](C(=O)NCc3[nH]cc[nH+]3)C2)CC1 ZINC000071712049 191011435 /nfs/dbraw/zinc/01/14/35/191011435.db2.gz BPOGWOCTBDRBRL-ZDUSSCGKSA-N 3 2 305.426 0.832 50 0 DCAALP C[NH+]1CCC([N@H+]2CCC[C@H](C(=O)NCc3[nH]cc[nH+]3)C2)CC1 ZINC000071712049 191011438 /nfs/dbraw/zinc/01/14/38/191011438.db2.gz BPOGWOCTBDRBRL-ZDUSSCGKSA-N 3 2 305.426 0.832 50 0 DCAALP C[C@H]1COCC[N@@H+]1CCNc1cc(N2CCC[C@@H]2CO)[nH+]cn1 ZINC000072276281 191098435 /nfs/dbraw/zinc/09/84/35/191098435.db2.gz SGMXDLWMCRAGGB-UONOGXRCSA-N 2 2 321.425 0.570 50 0 DCAALP C[C@H]1COCC[N@H+]1CCNc1cc(N2CCC[C@@H]2CO)[nH+]cn1 ZINC000072276281 191098437 /nfs/dbraw/zinc/09/84/37/191098437.db2.gz SGMXDLWMCRAGGB-UONOGXRCSA-N 2 2 321.425 0.570 50 0 DCAALP C[N@@H+]1CCN(C(=O)CCc2cn3ccccc3[nH+]2)C[C@@H]1CCO ZINC000072410122 191154673 /nfs/dbraw/zinc/15/46/73/191154673.db2.gz SEZQYNVZVORFCG-HNNXBMFYSA-N 2 2 316.405 0.792 50 0 DCAALP C[N@H+]1CCN(C(=O)CCc2cn3ccccc3[nH+]2)C[C@@H]1CCO ZINC000072410122 191154674 /nfs/dbraw/zinc/15/46/74/191154674.db2.gz SEZQYNVZVORFCG-HNNXBMFYSA-N 2 2 316.405 0.792 50 0 DCAALP O=c1[nH]c(CC2CC2)nc2c1CC[N@@H+](C[C@]1(O)CCC[NH2+]C1)C2 ZINC000072475048 191177237 /nfs/dbraw/zinc/17/72/37/191177237.db2.gz VZXQWSBXNGPUMY-KRWDZBQOSA-N 2 2 318.421 0.195 50 0 DCAALP O=c1[nH]c(CC2CC2)nc2c1CC[N@H+](C[C@]1(O)CCC[NH2+]C1)C2 ZINC000072475048 191177240 /nfs/dbraw/zinc/17/72/40/191177240.db2.gz VZXQWSBXNGPUMY-KRWDZBQOSA-N 2 2 318.421 0.195 50 0 DCAALP CN(CCCc1[nH+]ccn1C)c1nc(N2CC[C@@H](O)C2)cc[nH+]1 ZINC000106263426 194192813 /nfs/dbraw/zinc/19/28/13/194192813.db2.gz GIXBLQUMIOKYON-CYBMUJFWSA-N 2 2 316.409 0.850 50 0 DCAALP CCc1[nH]c(CN2CC[NH+](CCn3cncn3)CC2)c(C)[nH+]1 ZINC000065424843 184343082 /nfs/dbraw/zinc/34/30/82/184343082.db2.gz LXZFNJKQFJUICR-UHFFFAOYSA-N 2 2 303.414 0.690 50 0 DCAALP C[C@@H]1C[NH+](CCNC(=O)NCCCn2cc[nH+]c2)C[C@@H](C)O1 ZINC000065452705 184346800 /nfs/dbraw/zinc/34/68/00/184346800.db2.gz BFFLQNKFNRJBKM-ZIAGYGMSSA-N 2 2 309.414 0.682 50 0 DCAALP Cc1n[nH]cc1C[NH2+]CCC[NH+]1CCN(c2ncccn2)CC1 ZINC000097159531 395755318 /nfs/dbraw/zinc/75/53/18/395755318.db2.gz QKZFNUUFARHMLN-UHFFFAOYSA-N 2 2 315.425 0.810 50 0 DCAALP Nc1nc(NCc2nnc3n2CCC3)cc(C2CC([NH3+])C2)[nH+]1 ZINC000219119974 395844817 /nfs/dbraw/zinc/84/48/17/395844817.db2.gz BEMVSNZRGYTVES-UHFFFAOYSA-N 2 2 300.370 0.413 50 0 DCAALP CCc1[nH+]ccn1CC(=O)N1CCN(Cc2[nH+]ccn2C)CC1 ZINC000219967186 395847225 /nfs/dbraw/zinc/84/72/25/395847225.db2.gz LXTJQDDUTPXYOF-UHFFFAOYSA-N 2 2 316.409 0.523 50 0 DCAALP CC(C)S(=O)(=O)N1CC[C@H]([NH2+]Cc2c[nH+]c[nH]2)[C@@H](C)C1 ZINC000072300613 396130542 /nfs/dbraw/zinc/13/05/42/396130542.db2.gz FKAKSBACPDRJEI-AAEUAGOBSA-N 2 2 300.428 0.948 50 0 DCAALP O=C1C[C@H]([NH2+]Cc2ccncc2)CN1CC[NH+]1CCOCC1 ZINC000172697022 396133096 /nfs/dbraw/zinc/13/30/96/396133096.db2.gz BHOXOBPWLBFHFE-HNNXBMFYSA-N 2 2 304.394 0.104 50 0 DCAALP O=C(NCCc1c[nH+]c[nH]1)c1cn(CC[C@H]2CCCC[NH2+]2)nn1 ZINC000216290041 416327334 /nfs/dbraw/zinc/32/73/34/416327334.db2.gz FVKFTYWJZMLERS-GFCCVEGCSA-N 2 2 317.397 0.506 50 0 DCAALP O=C(NCCc1c[nH]c[nH+]1)c1cn(CC[C@H]2CCCC[NH2+]2)nn1 ZINC000216290041 416327335 /nfs/dbraw/zinc/32/73/35/416327335.db2.gz FVKFTYWJZMLERS-GFCCVEGCSA-N 2 2 317.397 0.506 50 0 DCAALP O=C(NCCc1c[nH+]c[nH]1)c1cn(CC[C@@H]2CCCC[NH2+]2)nn1 ZINC000216289994 416327427 /nfs/dbraw/zinc/32/74/27/416327427.db2.gz FVKFTYWJZMLERS-LBPRGKRZSA-N 2 2 317.397 0.506 50 0 DCAALP O=C(NCCc1c[nH]c[nH+]1)c1cn(CC[C@@H]2CCCC[NH2+]2)nn1 ZINC000216289994 416327428 /nfs/dbraw/zinc/32/74/28/416327428.db2.gz FVKFTYWJZMLERS-LBPRGKRZSA-N 2 2 317.397 0.506 50 0 DCAALP Cc1[nH+]ccn1CCC(=O)N1CC[NH+](CCn2cncn2)CC1 ZINC000082120227 685082237 /nfs/dbraw/zinc/08/22/37/685082237.db2.gz IEFUSKRNDRYFGH-UHFFFAOYSA-N 2 2 317.397 0.018 50 0 DCAALP C[NH+]1CCC(NC(=O)[C@@H]2Cc3nc[nH]c3C3(CCCC3)[NH2+]2)CC1 ZINC000675015540 748027014 /nfs/dbraw/zinc/02/70/14/748027014.db2.gz YKHYTSIPRNMDBB-AWEZNQCLSA-N 2 2 317.437 0.904 50 0 DCAALP [NH3+]CC(=O)N1CCC[C@H]([NH+]2CCN(c3ccccc3F)CC2)C1 ZINC000072148471 191054954 /nfs/dbraw/zinc/05/49/54/191054954.db2.gz NRSPXTDYQVHSEU-AWEZNQCLSA-N 2 2 320.412 0.897 50 0 DCAALP Cc1cccnc1C[NH+]1CCN(C(=O)[C@@H]2C[NH2+]CCO2)CC1 ZINC000072432110 191163932 /nfs/dbraw/zinc/16/39/32/191163932.db2.gz LWSYJYYOXKRKLI-HNNXBMFYSA-N 2 2 304.394 0.023 50 0 DCAALP Cc1ccc[nH+]c1N1CCN(C(=O)C[C@H]2COCC[NH2+]2)CC1 ZINC000091693877 193093282 /nfs/dbraw/zinc/09/32/82/193093282.db2.gz IXHKCGFCSOZYSX-AWEZNQCLSA-N 2 2 304.394 0.417 50 0 DCAALP O=C(C[NH+]1CCC(O)CC1)N[C@@H]1CC[N@H+](Cc2ccccc2)C1 ZINC000020950982 182256197 /nfs/dbraw/zinc/25/61/97/182256197.db2.gz BWVBNXBPBYRCQJ-MRXNPFEDSA-N 2 2 317.433 0.834 50 0 DCAALP O=C(C[NH+]1CCC(O)CC1)N[C@@H]1CC[N@@H+](Cc2ccccc2)C1 ZINC000020950982 182256199 /nfs/dbraw/zinc/25/61/99/182256199.db2.gz BWVBNXBPBYRCQJ-MRXNPFEDSA-N 2 2 317.433 0.834 50 0 DCAALP C[N@H+](CC(=O)N1CC[NH2+][C@@H](c2ccccc2)C1)C1CC[NH2+]CC1 ZINC000216516273 257273502 /nfs/dbraw/zinc/27/35/02/257273502.db2.gz PUCWEEIYOKCESN-QGZVFWFLSA-N 3 2 316.449 0.843 50 0 DCAALP C[N@@H+](CC(=O)N1CC[NH2+][C@@H](c2ccccc2)C1)C1CC[NH2+]CC1 ZINC000216516273 257273504 /nfs/dbraw/zinc/27/35/04/257273504.db2.gz PUCWEEIYOKCESN-QGZVFWFLSA-N 3 2 316.449 0.843 50 0 DCAALP C[NH+](C)CCNc1c(=O)c(=O)c1NC[C@H](c1ccco1)[NH+](C)C ZINC000101699467 395767271 /nfs/dbraw/zinc/76/72/71/395767271.db2.gz MXUGQAGBXQRHLP-LLVKDONJSA-N 2 2 320.393 0.564 50 0 DCAALP CS(=O)(=O)NCC[N@@H+]1CC[C@@H]2[C@@H](CCC[NH+]2C2CC2)C1 ZINC000195544697 395831739 /nfs/dbraw/zinc/83/17/39/395831739.db2.gz BGPPRHXOMFBJTR-GXTWGEPZSA-N 2 2 301.456 0.484 50 0 DCAALP CS(=O)(=O)NCC[N@H+]1CC[C@@H]2[C@@H](CCC[NH+]2C2CC2)C1 ZINC000195544697 395831742 /nfs/dbraw/zinc/83/17/42/395831742.db2.gz BGPPRHXOMFBJTR-GXTWGEPZSA-N 2 2 301.456 0.484 50 0 DCAALP CS(=O)(=O)NCC[NH+]1CC[C@@H]2[C@@H](CCC[N@@H+]2C2CC2)C1 ZINC000195544697 395831744 /nfs/dbraw/zinc/83/17/44/395831744.db2.gz BGPPRHXOMFBJTR-GXTWGEPZSA-N 2 2 301.456 0.484 50 0 DCAALP C[NH+]1CCC2(CC1)CN(C(=O)c1cnccn1)CCC[N@@H+]2C ZINC000067954462 396040780 /nfs/dbraw/zinc/04/07/80/396040780.db2.gz LUMQWIOZVPRVLT-UHFFFAOYSA-N 2 2 303.410 0.719 50 0 DCAALP C[NH+]1CCC2(CC1)CN(C(=O)c1cnccn1)CCC[N@H+]2C ZINC000067954462 396040781 /nfs/dbraw/zinc/04/07/81/396040781.db2.gz LUMQWIOZVPRVLT-UHFFFAOYSA-N 2 2 303.410 0.719 50 0 DCAALP CCCn1[nH]ccc1=NC(=O)C[NH+]1CCC(C[NH+](C)C)CC1 ZINC000252474807 396019884 /nfs/dbraw/zinc/01/98/84/396019884.db2.gz MRTLXMCJMLKMSX-UHFFFAOYSA-N 2 2 307.442 0.927 50 0 DCAALP COc1c(C[NH2+]CC(=O)N2CC[NH+](C)CC2)c(C(C)C)nn1C ZINC000069510878 396081138 /nfs/dbraw/zinc/08/11/38/396081138.db2.gz BBGBQLWESJAOOO-UHFFFAOYSA-N 2 2 323.441 0.416 50 0 DCAALP Cc1ccc2c(c1)c(C[NH2+]C[C@@]1(O)C[NH2+]CCOC1)nn2C ZINC000077342159 396219515 /nfs/dbraw/zinc/21/95/15/396219515.db2.gz ISLGEUBATAXLTG-INIZCTEOSA-N 2 2 304.394 0.322 50 0 DCAALP Cc1nn(CCO)cc1C[N@@H+]1CC[C@@](O)(C[NH+]2CCCCC2)C1 ZINC000077406181 396221497 /nfs/dbraw/zinc/22/14/97/396221497.db2.gz TUTGKGLSAFTVOD-QGZVFWFLSA-N 2 2 322.453 0.607 50 0 DCAALP Cc1nn(CCO)cc1C[N@H+]1CC[C@@](O)(C[NH+]2CCCCC2)C1 ZINC000077406181 396221499 /nfs/dbraw/zinc/22/14/99/396221499.db2.gz TUTGKGLSAFTVOD-QGZVFWFLSA-N 2 2 322.453 0.607 50 0 DCAALP CCc1[nH+]ccn1CCCNC(=O)[C@@H]1[NH2+]CCc2nc[nH]c21 ZINC000534587343 334292530 /nfs/dbraw/zinc/29/25/30/334292530.db2.gz RMDDCBIHGGYRKV-CQSZACIVSA-N 2 2 302.382 0.562 50 0 DCAALP C[NH2+]CCNC(=O)c1ccc2c(c1)[nH+]c(NCCOC)n2C ZINC000218792375 545940171 /nfs/dbraw/zinc/94/01/71/545940171.db2.gz JTWOVZBGEMLZTH-UHFFFAOYSA-N 2 2 305.382 0.581 50 0 DCAALP Cc1ncc(CO)c(C[NH2+]CCC[N@@H+]2CCCC[C@H]2CO)c1O ZINC000952976155 685601265 /nfs/dbraw/zinc/60/12/65/685601265.db2.gz QGANRSHMJMAFMD-HNNXBMFYSA-N 2 2 323.437 0.914 50 0 DCAALP Cc1ncc(CO)c(C[NH2+]CCC[N@H+]2CCCC[C@H]2CO)c1O ZINC000952976155 685601267 /nfs/dbraw/zinc/60/12/67/685601267.db2.gz QGANRSHMJMAFMD-HNNXBMFYSA-N 2 2 323.437 0.914 50 0 DCAALP C[N@@H+]1C[C@H]2COC[C@@H]1CN(c1cc(NC3CC3)[nH+]c(N)n1)C2 ZINC001704335623 1179977240 /nfs/dbraw/zinc/97/72/40/1179977240.db2.gz CYFZTUVAILCZBF-PWSUYJOCSA-N 2 2 304.398 0.400 50 0 DCAALP C[N@H+]1C[C@H]2COC[C@@H]1CN(c1cc(NC3CC3)[nH+]c(N)n1)C2 ZINC001704335623 1179977246 /nfs/dbraw/zinc/97/72/46/1179977246.db2.gz CYFZTUVAILCZBF-PWSUYJOCSA-N 2 2 304.398 0.400 50 0 DCAALP CCC[N@@H+]1CCC[C@H](CNS(=O)(=O)N2CC[NH+](C)CC2)C1 ZINC000822922718 758213535 /nfs/dbraw/zinc/21/35/35/758213535.db2.gz LVPCGJLTVYYVMT-CQSZACIVSA-N 2 2 318.487 0.190 50 0 DCAALP CCC[N@H+]1CCC[C@H](CNS(=O)(=O)N2CC[NH+](C)CC2)C1 ZINC000822922718 758213547 /nfs/dbraw/zinc/21/35/47/758213547.db2.gz LVPCGJLTVYYVMT-CQSZACIVSA-N 2 2 318.487 0.190 50 0 DCAALP Cc1cc(C)c(CNC(=O)[C@@H]2CC(=O)N(CC[NH+](C)C)C2)c[nH+]1 ZINC000095519130 185377259 /nfs/dbraw/zinc/37/72/59/185377259.db2.gz PDUDFRHLTHDKFL-CQSZACIVSA-N 2 2 318.421 0.725 50 0 DCAALP CC[C@@H]1CN(C(=O)CCn2cc[nH+]c2)C[C@H]1[NH+]1CCOCC1 ZINC000089948587 185270719 /nfs/dbraw/zinc/27/07/19/185270719.db2.gz AHXRKISDTYXSJJ-HUUCEWRRSA-N 2 2 306.410 0.842 50 0 DCAALP O=C(CCc1cn2ccccc2[nH+]1)NC[C@]1(O)CCC[NH2+]CC1 ZINC000072134439 191046705 /nfs/dbraw/zinc/04/67/05/191046705.db2.gz MDZVOXKUDPTEQL-KRWDZBQOSA-N 2 2 316.405 0.888 50 0 DCAALP O=C(C[C@@H]1COCC[NH2+]1)N1CCC(Nc2cccc[nH+]2)CC1 ZINC000072161580 191061864 /nfs/dbraw/zinc/06/18/64/191061864.db2.gz RXSNAKUBBWWWKQ-CQSZACIVSA-N 2 2 304.394 0.863 50 0 DCAALP Cc1cccn2c(CC(=O)N3CC[C@](O)(C[NH+](C)C)C3)c[nH+]c12 ZINC000072145665 191051457 /nfs/dbraw/zinc/05/14/57/191051457.db2.gz PAHKGBCVRNQRIM-KRWDZBQOSA-N 2 2 316.405 0.710 50 0 DCAALP O[C@@]1(C[NH2+]Cc2csc(-c3ncccn3)n2)CCC[NH2+]C1 ZINC000072411934 191155410 /nfs/dbraw/zinc/15/54/10/191155410.db2.gz GAYXNTYJAINQPG-AWEZNQCLSA-N 2 2 305.407 0.804 50 0 DCAALP Nc1nc(NCCCN2CCCC2=O)cc([C@H]2C[C@@H]([NH3+])C2)[nH+]1 ZINC000244701248 283690048 /nfs/dbraw/zinc/69/00/48/283690048.db2.gz KCVMNKSAFTYBOC-PHIMTYICSA-N 2 2 304.398 0.688 50 0 DCAALP CC[C@H](C(=O)N1CC23C[NH+](C)CC2(C1)C[NH+](C)C3)n1cccn1 ZINC000091364722 193046716 /nfs/dbraw/zinc/04/67/16/193046716.db2.gz NUKKVPGFPHLYIJ-ODIFPOPNSA-N 2 2 317.437 0.540 50 0 DCAALP CNc1cc[nH+]c(N2CC[N@H+](C)[C@@]3(C2)CCC(=O)N(C)CC3)n1 ZINC000092021981 193143717 /nfs/dbraw/zinc/14/37/17/193143717.db2.gz FWELUVNARCGDGQ-INIZCTEOSA-N 2 2 318.425 0.651 50 0 DCAALP CNc1cc[nH+]c(N2CC[N@@H+](C)[C@@]3(C2)CCC(=O)N(C)CC3)n1 ZINC000092021981 193143719 /nfs/dbraw/zinc/14/37/19/193143719.db2.gz FWELUVNARCGDGQ-INIZCTEOSA-N 2 2 318.425 0.651 50 0 DCAALP O=C(Cn1ccc([C@@H]2CCC[NH2+]C2)n1)NCCCc1[nH]cc[nH+]1 ZINC000426531075 257247992 /nfs/dbraw/zinc/24/79/92/257247992.db2.gz XEBIUVGLTUBBSH-CYBMUJFWSA-N 2 2 316.409 0.822 50 0 DCAALP O[C@@H]1CCCN(c2cc[nH+]c(N3CCc4[nH+]c[nH]c4C3)n2)C1 ZINC000065417271 395993284 /nfs/dbraw/zinc/99/32/84/395993284.db2.gz GRQFWXAHPBPNIO-LLVKDONJSA-N 2 2 300.366 0.724 50 0 DCAALP Cc1[nH+]c2cc(CNC(=O)c3cn(CC[NH3+])nn3)ccc2n1C ZINC000077318965 396218545 /nfs/dbraw/zinc/21/85/45/396218545.db2.gz YUMYXLGXTWMZRN-UHFFFAOYSA-N 2 2 313.365 0.362 50 0 DCAALP O=C(N1CC[NH+](CCCCO)CC1)C1(Cn2cc[nH+]c2)CC1 ZINC000584902950 396637299 /nfs/dbraw/zinc/63/72/99/396637299.db2.gz KREJWPIYCCIYST-UHFFFAOYSA-N 2 2 306.410 0.580 50 0 DCAALP CNC(=O)c1cccc(CNC(=O)C[N@H+](C)C2CC[NH2+]CC2)c1 ZINC000299762407 416063834 /nfs/dbraw/zinc/06/38/34/416063834.db2.gz UZNYKEDFEKTWHE-UHFFFAOYSA-N 2 2 318.421 0.346 50 0 DCAALP CNC(=O)c1cccc(CNC(=O)C[N@@H+](C)C2CC[NH2+]CC2)c1 ZINC000299762407 416063836 /nfs/dbraw/zinc/06/38/36/416063836.db2.gz UZNYKEDFEKTWHE-UHFFFAOYSA-N 2 2 318.421 0.346 50 0 DCAALP C[N@H+](CC(=O)N[C@H]1COC[C@@H]1[NH+]1CCCC1)Cc1ccccn1 ZINC000299789751 416070055 /nfs/dbraw/zinc/07/00/55/416070055.db2.gz ABPVEPZSROLKMO-HOTGVXAUSA-N 2 2 318.421 0.493 50 0 DCAALP C[N@@H+](CC(=O)N[C@H]1COC[C@@H]1[NH+]1CCCC1)Cc1ccccn1 ZINC000299789751 416070059 /nfs/dbraw/zinc/07/00/59/416070059.db2.gz ABPVEPZSROLKMO-HOTGVXAUSA-N 2 2 318.421 0.493 50 0 DCAALP Cn1c[nH+]cc1Cn1nc(C[C@H]2CCCC[C@H]2[NH3+])n(C)c1=O ZINC000685942204 548747598 /nfs/dbraw/zinc/74/75/98/548747598.db2.gz GUABYWFHNYJUHP-DGCLKSJQSA-N 2 2 304.398 0.424 50 0 DCAALP CC[NH+]1CCC([N@@H+]2CCN(Cc3ncc[nH]3)C[C@@H](O)C2)CC1 ZINC000823107067 758224163 /nfs/dbraw/zinc/22/41/63/758224163.db2.gz PFYXWUNVFXRRAR-OAHLLOKOSA-N 2 2 307.442 0.373 50 0 DCAALP CC[NH+]1CCC([N@H+]2CCN(Cc3ncc[nH]3)C[C@@H](O)C2)CC1 ZINC000823107067 758224174 /nfs/dbraw/zinc/22/41/74/758224174.db2.gz PFYXWUNVFXRRAR-OAHLLOKOSA-N 2 2 307.442 0.373 50 0 DCAALP C[NH2+]CC(=O)N1CCC[C@@H](c2[nH+]ccn2CCC[NH+](C)C)C1 ZINC000095511998 185376600 /nfs/dbraw/zinc/37/66/00/185376600.db2.gz GAJYUNFHGDNTMQ-CQSZACIVSA-N 3 2 307.442 0.760 50 0 DCAALP Cc1cccnc1C[NH+]1CCN(C(=O)[C@H]2C[NH2+]CCO2)CC1 ZINC000072432111 191163907 /nfs/dbraw/zinc/16/39/07/191163907.db2.gz LWSYJYYOXKRKLI-OAHLLOKOSA-N 2 2 304.394 0.023 50 0 DCAALP C[N@H+](CCO)C[C@@H]1C[NH+](Cc2cccc(F)c2F)C[C@@H]1CO ZINC000092081432 193154609 /nfs/dbraw/zinc/15/46/09/193154609.db2.gz FQUWBDKPJKSOKG-ZIAGYGMSSA-N 2 2 314.376 0.929 50 0 DCAALP C[N@@H+](CCO)C[C@@H]1C[NH+](Cc2cccc(F)c2F)C[C@@H]1CO ZINC000092081432 193154611 /nfs/dbraw/zinc/15/46/11/193154611.db2.gz FQUWBDKPJKSOKG-ZIAGYGMSSA-N 2 2 314.376 0.929 50 0 DCAALP C[NH+](CCO)C[C@@H]1C[N@H+](Cc2cccc(F)c2F)C[C@@H]1CO ZINC000092081432 193154612 /nfs/dbraw/zinc/15/46/12/193154612.db2.gz FQUWBDKPJKSOKG-ZIAGYGMSSA-N 2 2 314.376 0.929 50 0 DCAALP C[NH+](CCO)C[C@@H]1C[N@@H+](Cc2cccc(F)c2F)C[C@@H]1CO ZINC000092081432 193154614 /nfs/dbraw/zinc/15/46/14/193154614.db2.gz FQUWBDKPJKSOKG-ZIAGYGMSSA-N 2 2 314.376 0.929 50 0 DCAALP CC(C)(C)NC(=O)COc1ccc(C[NH2+]CC[NH2+]CCO)cc1 ZINC000019691209 182137224 /nfs/dbraw/zinc/13/72/24/182137224.db2.gz CKKZCQLMLYDSAM-UHFFFAOYSA-N 2 2 323.437 0.652 50 0 DCAALP O=C(C[N@H+]1CCC[C@H]1CO)N[C@@H]1CCN(c2cccc[nH+]2)C1 ZINC000110709186 194353121 /nfs/dbraw/zinc/35/31/21/194353121.db2.gz CHBMRFXNZJXXBH-KGLIPLIRSA-N 2 2 304.394 0.233 50 0 DCAALP O=C(C[N@@H+]1CCC[C@H]1CO)N[C@@H]1CCN(c2cccc[nH+]2)C1 ZINC000110709186 194353122 /nfs/dbraw/zinc/35/31/22/194353122.db2.gz CHBMRFXNZJXXBH-KGLIPLIRSA-N 2 2 304.394 0.233 50 0 DCAALP C[C@H](CNc1cc(N2CCC[C@H]2CO)[nH+]cn1)[NH+]1CCOCC1 ZINC000257365235 257256590 /nfs/dbraw/zinc/25/65/90/257256590.db2.gz WIMCNWSAXYBZTD-KGLIPLIRSA-N 2 2 321.425 0.570 50 0 DCAALP C[NH+]1CCN(C(=O)c2cccc(C[NH+]3CCOCC3)c2)CC1 ZINC000030861204 395704809 /nfs/dbraw/zinc/70/48/09/395704809.db2.gz PRVUXNLZPILCKY-UHFFFAOYSA-N 2 2 303.406 0.906 50 0 DCAALP CN(CC[N@H+](C)C1CC[NH+](C)CC1)C(=O)Nc1cnn(C)c1 ZINC000096433875 395753478 /nfs/dbraw/zinc/75/34/78/395753478.db2.gz NRMPHSUJRYIEHJ-UHFFFAOYSA-N 2 2 308.430 0.910 50 0 DCAALP CN(CC[N@@H+](C)C1CC[NH+](C)CC1)C(=O)Nc1cnn(C)c1 ZINC000096433875 395753480 /nfs/dbraw/zinc/75/34/80/395753480.db2.gz NRMPHSUJRYIEHJ-UHFFFAOYSA-N 2 2 308.430 0.910 50 0 DCAALP C[C@@H]1C[NH+](C[C@@H](O)CN2CCc3c([nH+]cn3C)C2)C[C@@H](C)O1 ZINC000106666419 395783881 /nfs/dbraw/zinc/78/38/81/395783881.db2.gz HKACZSQHNXZJHZ-MCIONIFRSA-N 2 2 308.426 0.248 50 0 DCAALP O=C(C[NH2+]C1CC1)N1CC[N@H+](Cc2ccccc2F)C[C@H](O)C1 ZINC000097759437 395760446 /nfs/dbraw/zinc/76/04/46/395760446.db2.gz HGEJZFFZXQRIKO-HNNXBMFYSA-N 2 2 321.396 0.583 50 0 DCAALP O=C(C[NH2+]C1CC1)N1CC[N@@H+](Cc2ccccc2F)C[C@H](O)C1 ZINC000097759437 395760448 /nfs/dbraw/zinc/76/04/48/395760448.db2.gz HGEJZFFZXQRIKO-HNNXBMFYSA-N 2 2 321.396 0.583 50 0 DCAALP O=C(N1CCC([NH+]2CCOCC2)CC1)C1(Cn2cc[nH+]c2)CC1 ZINC000219670797 395846178 /nfs/dbraw/zinc/84/61/78/395846178.db2.gz VBLQYVKBSPZYKM-UHFFFAOYSA-N 2 2 318.421 0.987 50 0 DCAALP Cn1c(CC2CC[NH2+]CC2)nnc1C[N@H+](C)CCc1cn[nH]c1 ZINC000055403050 395918710 /nfs/dbraw/zinc/91/87/10/395918710.db2.gz KVKMEILPEHIZGU-UHFFFAOYSA-N 2 2 317.441 0.755 50 0 DCAALP Cn1c(CC2CC[NH2+]CC2)nnc1C[N@@H+](C)CCc1cn[nH]c1 ZINC000055403050 395918713 /nfs/dbraw/zinc/91/87/13/395918713.db2.gz KVKMEILPEHIZGU-UHFFFAOYSA-N 2 2 317.441 0.755 50 0 DCAALP CC(=O)N1CCC[N@H+]([C@@H]2CN(Cc3[nH+]ccn3C)C[C@@H]2C)CC1 ZINC000229828882 395876220 /nfs/dbraw/zinc/87/62/20/395876220.db2.gz FGNAURCBEZQFSG-GOEBONIOSA-N 2 2 319.453 0.795 50 0 DCAALP O[C@H]1CCCN(c2cc[nH+]c(N3CCc4[nH+]c[nH]c4C3)n2)C1 ZINC000065417270 395993464 /nfs/dbraw/zinc/99/34/64/395993464.db2.gz GRQFWXAHPBPNIO-NSHDSACASA-N 2 2 300.366 0.724 50 0 DCAALP C[NH2+]CC[NH2+]C[C@@]1(O)CCCN(Cc2cccc(OC)c2)C1=O ZINC000067921245 396038592 /nfs/dbraw/zinc/03/85/92/396038592.db2.gz JVDPPDFWOPXAQT-KRWDZBQOSA-N 2 2 321.421 0.358 50 0 DCAALP CC(=O)N1CCC(C[NH+]2CCN(Cc3[nH+]ccn3C)CC2)CC1 ZINC000071879124 396123080 /nfs/dbraw/zinc/12/30/80/396123080.db2.gz SYZHAVXCHUDUKF-UHFFFAOYSA-N 2 2 319.453 0.796 50 0 DCAALP O=C(C[N@H+]1CCC[C@@H](O)C1)NCCc1cn2ccccc2[nH+]1 ZINC000584892336 396634290 /nfs/dbraw/zinc/63/42/90/396634290.db2.gz JNZHRKPCVTVIMP-CQSZACIVSA-N 2 2 302.378 0.450 50 0 DCAALP O=C(C[N@@H+]1CCC[C@@H](O)C1)NCCc1cn2ccccc2[nH+]1 ZINC000584892336 396634292 /nfs/dbraw/zinc/63/42/92/396634292.db2.gz JNZHRKPCVTVIMP-CQSZACIVSA-N 2 2 302.378 0.450 50 0 DCAALP C[NH+](C)C1(Cn2cnc3cccnc3c2=O)CC[NH+](C)CC1 ZINC000584901696 396637344 /nfs/dbraw/zinc/63/73/44/396637344.db2.gz DVVLMCFIXLPTLF-UHFFFAOYSA-N 2 2 301.394 0.818 50 0 DCAALP Cn1cc[nH+]c1CN(CCO)c1cc([C@H]2CCOC2)[nH+]c(N)n1 ZINC000299774688 416065275 /nfs/dbraw/zinc/06/52/75/416065275.db2.gz HXMOIOMNFCMBQH-NSHDSACASA-N 2 2 318.381 0.295 50 0 DCAALP O=C(NCCn1cc[nH+]c1)N1C[C@H](O)[C@@H]([NH+]2CCCCC2)C1 ZINC000426690556 661695242 /nfs/dbraw/zinc/69/52/42/661695242.db2.gz IYEHECPDLJAXAF-KBPBESRZSA-N 2 2 307.398 0.124 50 0 DCAALP O=c1[nH]c2ccccc2n1C1CC[NH+](C[C@@]2(O)CC[NH2+]C2)CC1 ZINC000072430586 666310176 /nfs/dbraw/zinc/31/01/76/666310176.db2.gz WUDVLQGDXUIFNP-QGZVFWFLSA-N 2 2 316.405 0.691 50 0 DCAALP COc1ncc(C[N@@H+]2CCC[C@@H](CN3CC[NH+](C)CC3)C2)cn1 ZINC000952968834 685598925 /nfs/dbraw/zinc/59/89/25/685598925.db2.gz DQHNUFVINNJECY-HNNXBMFYSA-N 2 2 319.453 0.945 50 0 DCAALP COc1ncc(C[N@H+]2CCC[C@@H](CN3CC[NH+](C)CC3)C2)cn1 ZINC000952968834 685598930 /nfs/dbraw/zinc/59/89/30/685598930.db2.gz DQHNUFVINNJECY-HNNXBMFYSA-N 2 2 319.453 0.945 50 0 DCAALP CN1CC[NH+](C2(CNC(=O)[C@@H]3CCC[N@@H+]3C)CCCC2)CC1 ZINC000952984413 685601982 /nfs/dbraw/zinc/60/19/82/685601982.db2.gz SZHXIXSCEYWZMX-HNNXBMFYSA-N 2 2 308.470 0.757 50 0 DCAALP CN1CC[NH+](C2(CNC(=O)[C@@H]3CCC[N@H+]3C)CCCC2)CC1 ZINC000952984413 685601984 /nfs/dbraw/zinc/60/19/84/685601984.db2.gz SZHXIXSCEYWZMX-HNNXBMFYSA-N 2 2 308.470 0.757 50 0 DCAALP C[N@@H+]1CCC[C@H]1C(=O)NCC1(N2CC[NH+](C)CC2)CCCC1 ZINC000952984413 685601986 /nfs/dbraw/zinc/60/19/86/685601986.db2.gz SZHXIXSCEYWZMX-HNNXBMFYSA-N 2 2 308.470 0.757 50 0 DCAALP C[N@H+]1CCC[C@H]1C(=O)NCC1(N2CC[NH+](C)CC2)CCCC1 ZINC000952984413 685601988 /nfs/dbraw/zinc/60/19/88/685601988.db2.gz SZHXIXSCEYWZMX-HNNXBMFYSA-N 2 2 308.470 0.757 50 0 DCAALP CCN(C)c1cc(NCCC[NH+]2CCC(C(N)=O)CC2)nc[nH+]1 ZINC001529174327 1014513505 /nfs/dbraw/zinc/51/35/05/1014513505.db2.gz UBNDJZXKGHLIAE-UHFFFAOYSA-N 2 2 320.441 0.932 50 0 DCAALP CCN(C)c1cc(NCCC[NH+]2CCC(C(N)=O)CC2)[nH+]cn1 ZINC001529174327 1014513512 /nfs/dbraw/zinc/51/35/12/1014513512.db2.gz UBNDJZXKGHLIAE-UHFFFAOYSA-N 2 2 320.441 0.932 50 0 DCAALP C[C@H](c1nnnn1C)[NH+]1CCC(C)(C[NH+]2CCN(C)CC2)CC1 ZINC000253395275 186304271 /nfs/dbraw/zinc/30/42/71/186304271.db2.gz VYIRQCQYQXCCPA-CQSZACIVSA-N 2 2 321.473 0.621 50 0 DCAALP C[C@@H](c1nnnn1C)[NH+]1CCC(C)(C[NH+]2CCN(C)CC2)CC1 ZINC000253395271 186304479 /nfs/dbraw/zinc/30/44/79/186304479.db2.gz VYIRQCQYQXCCPA-AWEZNQCLSA-N 2 2 321.473 0.621 50 0 DCAALP CC(=O)Nn1c(C)cc(C[NH+]2CCN3CC[N@@H+](C)C[C@@H]3C2)c1C ZINC000065407382 184339186 /nfs/dbraw/zinc/33/91/86/184339186.db2.gz ZSPIIEBXSOIWKN-QGZVFWFLSA-N 2 2 319.453 0.627 50 0 DCAALP CC(=O)Nn1c(C)cc(C[NH+]2CCN3CC[N@H+](C)C[C@@H]3C2)c1C ZINC000065407382 184339188 /nfs/dbraw/zinc/33/91/88/184339188.db2.gz ZSPIIEBXSOIWKN-QGZVFWFLSA-N 2 2 319.453 0.627 50 0 DCAALP CC(=O)Nn1c(C)cc(C[N@H+]2CCN3CC[NH+](C)C[C@@H]3C2)c1C ZINC000065407382 184339191 /nfs/dbraw/zinc/33/91/91/184339191.db2.gz ZSPIIEBXSOIWKN-QGZVFWFLSA-N 2 2 319.453 0.627 50 0 DCAALP CC(=O)Nn1c(C)cc(C[N@@H+]2CCN3CC[NH+](C)C[C@@H]3C2)c1C ZINC000065407382 184339193 /nfs/dbraw/zinc/33/91/93/184339193.db2.gz ZSPIIEBXSOIWKN-QGZVFWFLSA-N 2 2 319.453 0.627 50 0 DCAALP Cc1[nH+]c[nH]c1CNC(=O)Cn1ccc([C@H]2CCC[NH2+]C2)n1 ZINC000426398043 257252121 /nfs/dbraw/zinc/25/21/21/257252121.db2.gz KULMZFSJPMPXEK-LBPRGKRZSA-N 2 2 302.382 0.698 50 0 DCAALP C[NH+](C)C[C@@H](O)c1cc2n(n1)CCC[N@H+](Cc1ncc[nH]1)C2 ZINC000221442230 395851193 /nfs/dbraw/zinc/85/11/93/395851193.db2.gz FPLUJLHYXKVNIA-CQSZACIVSA-N 2 2 304.398 0.607 50 0 DCAALP C[NH+](C)C[C@@H](O)c1cc2n(n1)CCC[N@@H+](Cc1ncc[nH]1)C2 ZINC000221442230 395851197 /nfs/dbraw/zinc/85/11/97/395851197.db2.gz FPLUJLHYXKVNIA-CQSZACIVSA-N 2 2 304.398 0.607 50 0 DCAALP CCCc1cc(N2CCC3(CC2)[NH2+]CCNC3=O)nc(C)[nH+]1 ZINC000067908294 396038863 /nfs/dbraw/zinc/03/88/63/396038863.db2.gz IPXPNWVLXLKJHY-UHFFFAOYSA-N 2 2 303.410 0.796 50 0 DCAALP CCn1ncnc1CN1CCC[N@H+](C)C2(CC[NH+](C)CC2)C1 ZINC000067947571 396039837 /nfs/dbraw/zinc/03/98/37/396039837.db2.gz DQSYHKNJZPMHCL-UHFFFAOYSA-N 2 2 306.458 0.900 50 0 DCAALP CCn1ncnc1CN1CCC[N@@H+](C)C2(CC[NH+](C)CC2)C1 ZINC000067947571 396039840 /nfs/dbraw/zinc/03/98/40/396039840.db2.gz DQSYHKNJZPMHCL-UHFFFAOYSA-N 2 2 306.458 0.900 50 0 DCAALP CCn1ncnc1C[N@@H+]1CCCN(C)C2(CC[NH+](C)CC2)C1 ZINC000067947571 396039844 /nfs/dbraw/zinc/03/98/44/396039844.db2.gz DQSYHKNJZPMHCL-UHFFFAOYSA-N 2 2 306.458 0.900 50 0 DCAALP CCn1ncnc1C[N@H+]1CCCN(C)C2(CC[NH+](C)CC2)C1 ZINC000067947571 396039848 /nfs/dbraw/zinc/03/98/48/396039848.db2.gz DQSYHKNJZPMHCL-UHFFFAOYSA-N 2 2 306.458 0.900 50 0 DCAALP C[C@@H](C(=O)N[C@@H]1CC[NH+](Cc2ccccc2)C1)[N@H+](C)CC(N)=O ZINC000071822574 396116878 /nfs/dbraw/zinc/11/68/78/396116878.db2.gz VYNQDDWHCUUPPU-DZGCQCFKSA-N 2 2 318.421 0.183 50 0 DCAALP C[C@@H](C(=O)N[C@@H]1CC[NH+](Cc2ccccc2)C1)[N@@H+](C)CC(N)=O ZINC000071822574 396116882 /nfs/dbraw/zinc/11/68/82/396116882.db2.gz VYNQDDWHCUUPPU-DZGCQCFKSA-N 2 2 318.421 0.183 50 0 DCAALP C[C@@H](C(=O)N[C@@H]1CC[N@H+](Cc2ccccc2)C1)[NH+](C)CC(N)=O ZINC000071822574 396116884 /nfs/dbraw/zinc/11/68/84/396116884.db2.gz VYNQDDWHCUUPPU-DZGCQCFKSA-N 2 2 318.421 0.183 50 0 DCAALP C[C@@H](C(=O)N[C@@H]1CC[N@@H+](Cc2ccccc2)C1)[NH+](C)CC(N)=O ZINC000071822574 396116886 /nfs/dbraw/zinc/11/68/86/396116886.db2.gz VYNQDDWHCUUPPU-DZGCQCFKSA-N 2 2 318.421 0.183 50 0 DCAALP C[C@H](CNC(=O)NC[C@@H](c1ccco1)[NH+](C)C)[NH+]1CCOCC1 ZINC000044949267 415239286 /nfs/dbraw/zinc/23/92/86/415239286.db2.gz PIBVQLIEQPUJRY-KGLIPLIRSA-N 2 2 324.425 0.902 50 0 DCAALP CC(C)Cn1c[nH+]cc1CNC(=O)CN1CC[C@H]([NH+](C)C)C1 ZINC000299793372 416070140 /nfs/dbraw/zinc/07/01/40/416070140.db2.gz IRFNAZYEMKKLNW-AWEZNQCLSA-N 2 2 307.442 0.791 50 0 DCAALP O=C(NCC[N@H+]1CCC[C@H](CO)C1)C1(Cn2cc[nH+]c2)CC1 ZINC000670452554 547095647 /nfs/dbraw/zinc/09/56/47/547095647.db2.gz HVEIHSQDBFWBPT-AWEZNQCLSA-N 2 2 306.410 0.484 50 0 DCAALP O=C(NCC[N@@H+]1CCC[C@H](CO)C1)C1(Cn2cc[nH+]c2)CC1 ZINC000670452554 547095654 /nfs/dbraw/zinc/09/56/54/547095654.db2.gz HVEIHSQDBFWBPT-AWEZNQCLSA-N 2 2 306.410 0.484 50 0 DCAALP O=C(CCc1cn2ccccc2[nH+]1)NC[C@@]1(O)CCC[NH2+]CC1 ZINC000072134440 191045920 /nfs/dbraw/zinc/04/59/20/191045920.db2.gz MDZVOXKUDPTEQL-QGZVFWFLSA-N 2 2 316.405 0.888 50 0 DCAALP C[N@H+](Cc1cc2n(n1)CC[NH2+]C2)Cc1cccc(-c2nn[nH]n2)c1 ZINC000072174329 191070765 /nfs/dbraw/zinc/07/07/65/191070765.db2.gz OTFQPLOOFLWBQD-UHFFFAOYSA-N 2 2 324.392 0.798 50 0 DCAALP C[N@@H+](Cc1cc2n(n1)CC[NH2+]C2)Cc1cccc(-c2nn[nH]n2)c1 ZINC000072174329 191070767 /nfs/dbraw/zinc/07/07/67/191070767.db2.gz OTFQPLOOFLWBQD-UHFFFAOYSA-N 2 2 324.392 0.798 50 0 DCAALP Cc1cccc(C[NH+]2CCN(C(=O)[C@@H]3C[NH2+]CCO3)CC2)c1 ZINC000072478528 191179747 /nfs/dbraw/zinc/17/97/47/191179747.db2.gz HROIZGMLLDFDQJ-INIZCTEOSA-N 2 2 303.406 0.628 50 0 DCAALP Cc1nc(-n2cccn2)cc(N2CCC[C@@](O)(C[NH+](C)C)C2)[nH+]1 ZINC000072477989 191180364 /nfs/dbraw/zinc/18/03/64/191180364.db2.gz FBXBIXXDJXRDJJ-MRXNPFEDSA-N 2 2 316.409 0.864 50 0 DCAALP CCn1c(Cn2cccn2)nnc1C1CC[NH+](CC[NH3+])CC1 ZINC000091493393 193064006 /nfs/dbraw/zinc/06/40/06/193064006.db2.gz FLVYYWSVNXWOSO-UHFFFAOYSA-N 2 2 303.414 0.681 50 0 DCAALP Cc1nn(C)c(C)c1C[N@@H+]1C[C@H](CO)[C@H](C[NH+](C)CCO)C1 ZINC000092061558 193150020 /nfs/dbraw/zinc/15/00/20/193150020.db2.gz WOPHVXRHBDPZAT-HUUCEWRRSA-N 2 2 310.442 0.001 50 0 DCAALP Cc1nn(C)c(C)c1C[N@H+]1C[C@H](CO)[C@H](C[NH+](C)CCO)C1 ZINC000092061558 193150022 /nfs/dbraw/zinc/15/00/22/193150022.db2.gz WOPHVXRHBDPZAT-HUUCEWRRSA-N 2 2 310.442 0.001 50 0 DCAALP Cc1nn(C)c(C)c1C[NH+]1C[C@H](CO)[C@H](C[N@H+](C)CCO)C1 ZINC000092061558 193150024 /nfs/dbraw/zinc/15/00/24/193150024.db2.gz WOPHVXRHBDPZAT-HUUCEWRRSA-N 2 2 310.442 0.001 50 0 DCAALP Cc1nn(C)c(C)c1C[NH+]1C[C@H](CO)[C@H](C[N@@H+](C)CCO)C1 ZINC000092061558 193150026 /nfs/dbraw/zinc/15/00/26/193150026.db2.gz WOPHVXRHBDPZAT-HUUCEWRRSA-N 2 2 310.442 0.001 50 0 DCAALP Nc1nc(NCCC[NH+]2CCOCC2)cc(C2CC([NH3+])C2)[nH+]1 ZINC000222910390 395853620 /nfs/dbraw/zinc/85/36/20/395853620.db2.gz DPODQYHWVRWQKA-UHFFFAOYSA-N 3 2 306.414 0.398 50 0 DCAALP C[N@@H+]1CCC[C@@H]1C(=O)N1CC[NH+](C[C@@H](O)c2ccccc2)CC1 ZINC000229457751 395874765 /nfs/dbraw/zinc/87/47/65/395874765.db2.gz HEPOFEPIAWFAKW-IAGOWNOFSA-N 2 2 317.433 0.958 50 0 DCAALP C[N@H+]1CCC[C@@H]1C(=O)N1CC[NH+](C[C@@H](O)c2ccccc2)CC1 ZINC000229457751 395874767 /nfs/dbraw/zinc/87/47/67/395874767.db2.gz HEPOFEPIAWFAKW-IAGOWNOFSA-N 2 2 317.433 0.958 50 0 DCAALP CCc1c[nH]nc1C1CCN(C(=O)[C@@H]([NH3+])Cc2c[nH+]c[nH]2)CC1 ZINC000067804513 396034283 /nfs/dbraw/zinc/03/42/83/396034283.db2.gz JDNYKSFSCAQXED-AWEZNQCLSA-N 2 2 316.409 0.971 50 0 DCAALP CO[C@H]1CN(C(=O)c2ccc(Cn3cc[nH+]c3)o2)CC[C@H]1[NH3+] ZINC000071638819 396114558 /nfs/dbraw/zinc/11/45/58/396114558.db2.gz QLHHTFJCYXJDQB-OCCSQVGLSA-N 2 2 304.350 0.713 50 0 DCAALP O=C(C[NH2+]CCn1cccn1)N1CCN(c2cccc[nH+]2)CC1 ZINC000072267800 396128214 /nfs/dbraw/zinc/12/82/14/396128214.db2.gz YDJIJICQIBYNLF-UHFFFAOYSA-N 2 2 314.393 0.217 50 0 DCAALP O[C@]1(C[NH+]2CCC(Oc3cccnc3)CC2)C[NH2+]CCOC1 ZINC000077338217 396219168 /nfs/dbraw/zinc/21/91/68/396219168.db2.gz JHUDQUBQCDNQGO-INIZCTEOSA-N 2 2 307.394 0.276 50 0 DCAALP CC[C@@H](C)[N@H+](C)CCNc1cc(N2CCN(C)C(=O)C2)[nH+]cn1 ZINC000290628427 396468229 /nfs/dbraw/zinc/46/82/29/396468229.db2.gz MIDUHCYIDHTOSZ-CYBMUJFWSA-N 2 2 320.441 0.897 50 0 DCAALP CC[C@@H](C)[N@@H+](C)CCNc1cc(N2CCN(C)C(=O)C2)[nH+]cn1 ZINC000290628427 396468231 /nfs/dbraw/zinc/46/82/31/396468231.db2.gz MIDUHCYIDHTOSZ-CYBMUJFWSA-N 2 2 320.441 0.897 50 0 DCAALP CC[N@@H+]1CCC[C@](O)(C[NH+]2CCN(c3ncccn3)CC2)C1 ZINC000046087450 415255370 /nfs/dbraw/zinc/25/53/70/415255370.db2.gz VGSUZRONTSJHCR-MRXNPFEDSA-N 2 2 305.426 0.445 50 0 DCAALP CC[N@H+]1CCC[C@](O)(C[NH+]2CCN(c3ncccn3)CC2)C1 ZINC000046087450 415255376 /nfs/dbraw/zinc/25/53/76/415255376.db2.gz VGSUZRONTSJHCR-MRXNPFEDSA-N 2 2 305.426 0.445 50 0 DCAALP C[C@@H]1C[NH+](CCNC(=O)NCCNc2cccc[nH+]2)C[C@@H](C)O1 ZINC000047500804 415270066 /nfs/dbraw/zinc/27/00/66/415270066.db2.gz ZSHFACDTXRQOKJ-ZIAGYGMSSA-N 2 2 321.425 0.902 50 0 DCAALP CC[N@@H+]1CCO[C@H](C[NH2+]Cc2ccc(OCC(N)=O)cc2)C1 ZINC000075133661 415438524 /nfs/dbraw/zinc/43/85/24/415438524.db2.gz MKRSGMUTJXTBOM-OAHLLOKOSA-N 2 2 307.394 0.361 50 0 DCAALP CC[N@H+]1CCO[C@H](C[NH2+]Cc2ccc(OCC(N)=O)cc2)C1 ZINC000075133661 415438530 /nfs/dbraw/zinc/43/85/30/415438530.db2.gz MKRSGMUTJXTBOM-OAHLLOKOSA-N 2 2 307.394 0.361 50 0 DCAALP Cn1cc[nH+]c1CN1CCN(C(=O)[C@H]2CCCCC[N@@H+]2C)CC1 ZINC000091254678 415535135 /nfs/dbraw/zinc/53/51/35/415535135.db2.gz WYYLKYFIOPNCRT-OAHLLOKOSA-N 2 2 319.453 0.939 50 0 DCAALP Cn1cc[nH+]c1CN1CCN(C(=O)[C@H]2CCCCC[N@H+]2C)CC1 ZINC000091254678 415535143 /nfs/dbraw/zinc/53/51/43/415535143.db2.gz WYYLKYFIOPNCRT-OAHLLOKOSA-N 2 2 319.453 0.939 50 0 DCAALP C[NH+]1CCN(C(=O)C[NH+]2CCC(NC(=O)C3CCC3)CC2)CC1 ZINC000095459078 415565349 /nfs/dbraw/zinc/56/53/49/415565349.db2.gz XJSSSLDHRQOIRF-UHFFFAOYSA-N 2 2 322.453 0.141 50 0 DCAALP CC(C)n1c[nH+]cc1CN1CC[NH+](CCn2cncn2)CC1 ZINC000215254766 416326962 /nfs/dbraw/zinc/32/69/62/416326962.db2.gz CPAKEAHUQLDHCA-UHFFFAOYSA-N 2 2 303.414 0.873 50 0 DCAALP [NH3+]Cc1nc(C(=O)N2CCCC[C@@H]2C[NH+]2CCOCC2)cs1 ZINC000238020161 416329442 /nfs/dbraw/zinc/32/94/42/416329442.db2.gz RXXRTRMOZUBNFC-GFCCVEGCSA-N 2 2 324.450 0.929 50 0 DCAALP Cc1[nH+]ccn1CC[NH+]1CCC(C(=O)N2CCOCC2)CC1 ZINC000244795214 416331073 /nfs/dbraw/zinc/33/10/73/416331073.db2.gz RBRALMAKTWLWPP-UHFFFAOYSA-N 2 2 306.410 0.762 50 0 DCAALP C[C@@H]1C[NH2+]CCN1C(=O)c1ccc(C[NH+]2CCN(C)CC2)cc1 ZINC000125157112 525090514 /nfs/dbraw/zinc/09/05/14/525090514.db2.gz JCPMAAJHCRJURZ-OAHLLOKOSA-N 2 2 316.449 0.868 50 0 DCAALP Cc1cc(CNC(=O)[C@H]2CCC[N@H+](CC(N)=O)C2)cc(C)[nH+]1 ZINC000952964749 685598052 /nfs/dbraw/zinc/59/80/52/685598052.db2.gz QFYPUTWKZLCARA-AWEZNQCLSA-N 2 2 304.394 0.512 50 0 DCAALP Cc1cc(CNC(=O)[C@H]2CCC[N@@H+](CC(N)=O)C2)cc(C)[nH+]1 ZINC000952964749 685598056 /nfs/dbraw/zinc/59/80/56/685598056.db2.gz QFYPUTWKZLCARA-AWEZNQCLSA-N 2 2 304.394 0.512 50 0 DCAALP C[NH+]1CCC([N@@H+]2CCC[C@@H](C(=O)NCc3nc[nH]n3)C2)CC1 ZINC000071681596 191007375 /nfs/dbraw/zinc/00/73/75/191007375.db2.gz JZZYPUKMDHUTRB-GFCCVEGCSA-N 2 2 306.414 0.227 50 0 DCAALP C[NH+]1CCC([N@H+]2CCC[C@@H](C(=O)NCc3nc[nH]n3)C2)CC1 ZINC000071681596 191007378 /nfs/dbraw/zinc/00/73/78/191007378.db2.gz JZZYPUKMDHUTRB-GFCCVEGCSA-N 2 2 306.414 0.227 50 0 DCAALP C[NH+]1CCC([N@@H+]2CCC[C@@H](C(=O)NCc3nnc[nH]3)C2)CC1 ZINC000071681596 191007380 /nfs/dbraw/zinc/00/73/80/191007380.db2.gz JZZYPUKMDHUTRB-GFCCVEGCSA-N 2 2 306.414 0.227 50 0 DCAALP C[NH+]1CCC([N@H+]2CCC[C@@H](C(=O)NCc3nnc[nH]3)C2)CC1 ZINC000071681596 191007382 /nfs/dbraw/zinc/00/73/82/191007382.db2.gz JZZYPUKMDHUTRB-GFCCVEGCSA-N 2 2 306.414 0.227 50 0 DCAALP Cc1cccn2c(CC(=O)N3CC[C@@](O)(C[NH+](C)C)C3)c[nH+]c12 ZINC000072145666 191051350 /nfs/dbraw/zinc/05/13/50/191051350.db2.gz PAHKGBCVRNQRIM-QGZVFWFLSA-N 2 2 316.405 0.710 50 0 DCAALP CN1CC2(CC[NH+](Cc3cc4n(n3)CC[NH2+]C4)CC2)OC1=O ZINC000072157305 191061495 /nfs/dbraw/zinc/06/14/95/191061495.db2.gz FJKMDLFKNHUFDX-UHFFFAOYSA-N 2 2 305.382 0.403 50 0 DCAALP Cn1c(C[NH+](C)C)nnc1[C@H]1CCC[N@@H+](C2CC[NH2+]CC2)C1 ZINC000072409877 191154408 /nfs/dbraw/zinc/15/44/08/191154408.db2.gz ITJKWRMSPORZHK-ZDUSSCGKSA-N 3 2 306.458 0.808 50 0 DCAALP Cn1c(C[NH+](C)C)nnc1[C@H]1CCC[N@H+](C2CC[NH2+]CC2)C1 ZINC000072409877 191154409 /nfs/dbraw/zinc/15/44/09/191154409.db2.gz ITJKWRMSPORZHK-ZDUSSCGKSA-N 3 2 306.458 0.808 50 0 DCAALP O=C(NCCn1cc[nH+]c1)N1CC[NH+](Cc2ccncc2)CC1 ZINC000065451777 184346492 /nfs/dbraw/zinc/34/64/92/184346492.db2.gz LMDQQUHXGVTDLX-UHFFFAOYSA-N 2 2 314.393 0.806 50 0 DCAALP CC(C)[C@H](CNC(=O)N[C@@H](C)Cn1cc[nH+]c1)[NH+]1CCOCC1 ZINC000065399559 184336526 /nfs/dbraw/zinc/33/65/26/184336526.db2.gz RCNJRXSCGTYODO-GJZGRUSLSA-N 2 2 323.441 0.928 50 0 DCAALP CC(=O)N1CCN(C(=O)C[N@@H+](C)C2CC[NH+](C(C)C)CC2)CC1 ZINC000065591917 184369861 /nfs/dbraw/zinc/36/98/61/184369861.db2.gz DMXQLUDOXVSXTN-UHFFFAOYSA-N 2 2 324.469 0.482 50 0 DCAALP CC(=O)N1CCN(C(=O)C[N@H+](C)C2CC[NH+](C(C)C)CC2)CC1 ZINC000065591917 184369862 /nfs/dbraw/zinc/36/98/62/184369862.db2.gz DMXQLUDOXVSXTN-UHFFFAOYSA-N 2 2 324.469 0.482 50 0 DCAALP CC[NH2+]Cc1ccc(OC[C@H](O)C[NH+]2CCOCC2)c(OC)c1 ZINC000012050113 395687006 /nfs/dbraw/zinc/68/70/06/395687006.db2.gz HQGNRFNXIXHRJM-OAHLLOKOSA-N 2 2 324.421 0.877 50 0 DCAALP Cc1[nH+]c2ccccc2n1CC(=O)NCc1cc2n(n1)CC[NH2+]C2 ZINC000097619367 395759043 /nfs/dbraw/zinc/75/90/43/395759043.db2.gz RYRPZRWWOMSOGN-UHFFFAOYSA-N 2 2 324.388 0.961 50 0 DCAALP CCc1[nH+]ccn1CCC(=O)N[C@H]1C[C@H]2CN(C)CC[N@@H+]2C1 ZINC000067673503 396030858 /nfs/dbraw/zinc/03/08/58/396030858.db2.gz FTQDLCSXJYQNMM-KBPBESRZSA-N 2 2 305.426 0.340 50 0 DCAALP CCc1[nH+]ccn1CCC(=O)N[C@H]1C[C@H]2CN(C)CC[N@H+]2C1 ZINC000067673503 396030861 /nfs/dbraw/zinc/03/08/61/396030861.db2.gz FTQDLCSXJYQNMM-KBPBESRZSA-N 2 2 305.426 0.340 50 0 DCAALP CCc1[nH+]ccn1CCC(=O)N[C@H]1C[C@H]2C[N@H+](C)CCN2C1 ZINC000067673503 396030863 /nfs/dbraw/zinc/03/08/63/396030863.db2.gz FTQDLCSXJYQNMM-KBPBESRZSA-N 2 2 305.426 0.340 50 0 DCAALP CCc1[nH+]ccn1CCC(=O)N[C@H]1C[C@H]2C[N@@H+](C)CCN2C1 ZINC000067673503 396030866 /nfs/dbraw/zinc/03/08/66/396030866.db2.gz FTQDLCSXJYQNMM-KBPBESRZSA-N 2 2 305.426 0.340 50 0 DCAALP CCc1[nH+]c2ccccc2n1CC(=O)NC[C@@H]1C[NH2+]C[C@@H]1O ZINC000262327692 396124550 /nfs/dbraw/zinc/12/45/50/396124550.db2.gz RXUQMAOERINTAX-FZMZJTMJSA-N 2 2 302.378 0.295 50 0 DCAALP Cc1ncc(CO)c(C[NH2+]CCC[N@@H+]2CCCC[C@@H]2CO)c1O ZINC000952976160 685600815 /nfs/dbraw/zinc/60/08/15/685600815.db2.gz QGANRSHMJMAFMD-OAHLLOKOSA-N 2 2 323.437 0.914 50 0 DCAALP Cc1ncc(CO)c(C[NH2+]CCC[N@H+]2CCCC[C@@H]2CO)c1O ZINC000952976160 685600820 /nfs/dbraw/zinc/60/08/20/685600820.db2.gz QGANRSHMJMAFMD-OAHLLOKOSA-N 2 2 323.437 0.914 50 0 DCAALP [NH3+]CC(=O)N1CCC[C@@H]([NH+]2CCN(c3ccccc3F)CC2)C1 ZINC000072148470 191054716 /nfs/dbraw/zinc/05/47/16/191054716.db2.gz NRSPXTDYQVHSEU-CQSZACIVSA-N 2 2 320.412 0.897 50 0 DCAALP CCc1noc(CCNc2nc(N)[nH+]c3c2CC[NH2+]CC3)n1 ZINC000072407396 191152866 /nfs/dbraw/zinc/15/28/66/191152866.db2.gz KENDICLJIPSRNL-UHFFFAOYSA-N 2 2 303.370 0.347 50 0 DCAALP CC(C)[C@@H](CNC(=O)N[C@@H](C)Cn1cc[nH+]c1)[NH+]1CCOCC1 ZINC000065399558 184336558 /nfs/dbraw/zinc/33/65/58/184336558.db2.gz RCNJRXSCGTYODO-LSDHHAIUSA-N 2 2 323.441 0.928 50 0 DCAALP CC(=O)NCCNC(=O)C[N@@H+]1CC[C@@H](CNc2cccc[nH+]2)C1 ZINC000065593617 184370516 /nfs/dbraw/zinc/37/05/16/184370516.db2.gz AQGDKMWVHOTTBA-AWEZNQCLSA-N 2 2 319.409 0.068 50 0 DCAALP CC(=O)NCCNC(=O)C[N@H+]1CC[C@@H](CNc2cccc[nH+]2)C1 ZINC000065593617 184370518 /nfs/dbraw/zinc/37/05/18/184370518.db2.gz AQGDKMWVHOTTBA-AWEZNQCLSA-N 2 2 319.409 0.068 50 0 DCAALP CO[C@H]1C[N@H+](C)C[C@@H]1NC(=O)Cn1c(C)[nH+]c2ccccc21 ZINC000426734183 257243119 /nfs/dbraw/zinc/24/31/19/257243119.db2.gz XKVVEBLFMSWAAN-ZFWWWQNUSA-N 2 2 302.378 0.790 50 0 DCAALP CO[C@H]1C[N@@H+](C)C[C@@H]1NC(=O)Cn1c(C)[nH+]c2ccccc21 ZINC000426734183 257243120 /nfs/dbraw/zinc/24/31/20/257243120.db2.gz XKVVEBLFMSWAAN-ZFWWWQNUSA-N 2 2 302.378 0.790 50 0 DCAALP O=C(C[N@@H+]1CCC[C@@H]([NH+]2CCCC2)CC1)NC(=O)NC1CC1 ZINC000089819068 395715205 /nfs/dbraw/zinc/71/52/05/395715205.db2.gz HTTHKGQFOHLDPN-CQSZACIVSA-N 2 2 308.426 0.925 50 0 DCAALP O=C(C[N@H+]1CCC[C@@H]([NH+]2CCCC2)CC1)NC(=O)NC1CC1 ZINC000089819068 395715208 /nfs/dbraw/zinc/71/52/08/395715208.db2.gz HTTHKGQFOHLDPN-CQSZACIVSA-N 2 2 308.426 0.925 50 0 DCAALP CN(C)C(=O)[C@@H]1C[C@@H](O)C[N@@H+]1C1CC[NH+](Cc2ccco2)CC1 ZINC000257177021 396034018 /nfs/dbraw/zinc/03/40/18/396034018.db2.gz VNTPEWLQDWZKQM-ZBFHGGJFSA-N 2 2 321.421 0.767 50 0 DCAALP CN(C)C(=O)[C@@H]1C[C@@H](O)C[N@H+]1C1CC[NH+](Cc2ccco2)CC1 ZINC000257177021 396034019 /nfs/dbraw/zinc/03/40/19/396034019.db2.gz VNTPEWLQDWZKQM-ZBFHGGJFSA-N 2 2 321.421 0.767 50 0 DCAALP COc1cc(C)ccc1C[N@@H+]1C[C@H](CO)[C@H](C[NH+](C)CCO)C1 ZINC000091620930 415537017 /nfs/dbraw/zinc/53/70/17/415537017.db2.gz FCAAMCRMFRXRSG-IAGOWNOFSA-N 2 2 322.449 0.968 50 0 DCAALP COc1cc(C)ccc1C[N@H+]1C[C@H](CO)[C@H](C[NH+](C)CCO)C1 ZINC000091620930 415537024 /nfs/dbraw/zinc/53/70/24/415537024.db2.gz FCAAMCRMFRXRSG-IAGOWNOFSA-N 2 2 322.449 0.968 50 0 DCAALP COc1cc(C)ccc1C[NH+]1C[C@H](CO)[C@H](C[N@H+](C)CCO)C1 ZINC000091620930 415537028 /nfs/dbraw/zinc/53/70/28/415537028.db2.gz FCAAMCRMFRXRSG-IAGOWNOFSA-N 2 2 322.449 0.968 50 0 DCAALP COc1cc(C)ccc1C[NH+]1C[C@H](CO)[C@H](C[N@@H+](C)CCO)C1 ZINC000091620930 415537033 /nfs/dbraw/zinc/53/70/33/415537033.db2.gz FCAAMCRMFRXRSG-IAGOWNOFSA-N 2 2 322.449 0.968 50 0 DCAALP CCc1nc(CN(C)c2cc([C@H]3C[C@@H]([NH3+])C3)[nH+]c(N)n2)no1 ZINC000244723954 416330983 /nfs/dbraw/zinc/33/09/83/416330983.db2.gz MKWOXXZUGBZILD-DTORHVGOSA-N 2 2 303.370 0.845 50 0 DCAALP C[NH+]1CCC([N@@H+]2CCC[C@H](C(=O)NCCc3ncc[nH]3)C2)CC1 ZINC000426488001 661605874 /nfs/dbraw/zinc/60/58/74/661605874.db2.gz MMDHDSRMJHNLNH-AWEZNQCLSA-N 2 2 319.453 0.875 50 0 DCAALP C[NH+]1CCC([N@H+]2CCC[C@H](C(=O)NCCc3ncc[nH]3)C2)CC1 ZINC000426488001 661605876 /nfs/dbraw/zinc/60/58/76/661605876.db2.gz MMDHDSRMJHNLNH-AWEZNQCLSA-N 2 2 319.453 0.875 50 0 DCAALP COc1cc(N2CCC([N@@H+]3CCC[C@@H](O)C3)CC2)nc(N)[nH+]1 ZINC000095531597 685111622 /nfs/dbraw/zinc/11/16/22/685111622.db2.gz HUIPANCJLQAZPE-GFCCVEGCSA-N 2 2 307.398 0.493 50 0 DCAALP COc1cc(N2CCC([N@H+]3CCC[C@@H](O)C3)CC2)nc(N)[nH+]1 ZINC000095531597 685111630 /nfs/dbraw/zinc/11/16/30/685111630.db2.gz HUIPANCJLQAZPE-GFCCVEGCSA-N 2 2 307.398 0.493 50 0 DCAALP Nc1[nH+]c(NCCC[N@@H+]2CCCC[C@@H]2CO)cc2nncn21 ZINC000828710845 759072068 /nfs/dbraw/zinc/07/20/68/759072068.db2.gz OTMTVEGOCPEQIN-LLVKDONJSA-N 2 2 305.386 0.355 50 0 DCAALP Nc1[nH+]c(NCCC[N@H+]2CCCC[C@@H]2CO)cc2nncn21 ZINC000828710845 759072074 /nfs/dbraw/zinc/07/20/74/759072074.db2.gz OTMTVEGOCPEQIN-LLVKDONJSA-N 2 2 305.386 0.355 50 0 DCAALP C[C@@](O)(C[N@@H+]1CCC[C@H](N2CC[NH2+]CC2=O)C1)C(F)(F)F ZINC000952877366 768941880 /nfs/dbraw/zinc/94/18/80/768941880.db2.gz OZAUOBKIZXCOFS-CMPLNLGQSA-N 2 2 309.332 0.196 50 0 DCAALP C[C@@](O)(C[N@H+]1CCC[C@H](N2CC[NH2+]CC2=O)C1)C(F)(F)F ZINC000952877366 768941883 /nfs/dbraw/zinc/94/18/83/768941883.db2.gz OZAUOBKIZXCOFS-CMPLNLGQSA-N 2 2 309.332 0.196 50 0 DCAALP C[C@@H](O)[C@H]([NH3+])C(=O)N1CCC(c2[nH+]ccn2CC2CC2)CC1 ZINC000095498932 185374709 /nfs/dbraw/zinc/37/47/09/185374709.db2.gz HNCUMSYLAVTIFC-RISCZKNCSA-N 2 2 306.410 0.707 50 0 DCAALP COCC(=O)NCCNc1cc(-n2c[nH+]c(C)c2C)nc[nH+]1 ZINC000082230596 185174318 /nfs/dbraw/zinc/17/43/18/185174318.db2.gz VRTGKIOHACADQW-UHFFFAOYSA-N 2 2 304.354 0.454 50 0 DCAALP Nc1nc(N2C[C@H]([NH3+])[C@@H](C3CC3)C2)cc(N2CCOCC2)[nH+]1 ZINC000095390326 185351397 /nfs/dbraw/zinc/35/13/97/185351397.db2.gz KJTVBELVCNOLKQ-NEPJUHHUSA-N 2 2 304.398 0.069 50 0 DCAALP C[NH+](C)CC(=O)N1CC[NH+](C[C@H](O)c2ccc(F)cc2)CC1 ZINC000072270837 191094754 /nfs/dbraw/zinc/09/47/54/191094754.db2.gz QJHDNBJENMXOPC-HNNXBMFYSA-N 2 2 309.385 0.565 50 0 DCAALP COC(=O)CCn1cc(C[N@@H+]2CCC[C@@](O)(C[NH+](C)C)C2)cn1 ZINC000072477520 291052561 /nfs/dbraw/zinc/05/25/61/291052561.db2.gz HKMDDJBJIDSRCY-MRXNPFEDSA-N 2 2 324.425 0.335 50 0 DCAALP COC(=O)CCn1cc(C[N@H+]2CCC[C@@](O)(C[NH+](C)C)C2)cn1 ZINC000072477520 291052567 /nfs/dbraw/zinc/05/25/67/291052567.db2.gz HKMDDJBJIDSRCY-MRXNPFEDSA-N 2 2 324.425 0.335 50 0 DCAALP C[C@@H]1CN(C(=O)c2cccc(C[NH+]3CCOCC3)c2)CC[NH2+]1 ZINC000237368224 202244675 /nfs/dbraw/zinc/24/46/75/202244675.db2.gz BVHTVHIQDSMCKE-CQSZACIVSA-N 2 2 303.406 0.953 50 0 DCAALP O=C(Cn1nccc1[C@H]1CCC[NH2+]C1)NCCc1c[nH+]c[nH]1 ZINC000426429861 257249987 /nfs/dbraw/zinc/24/99/87/257249987.db2.gz UGYPSDMXVSBQPJ-LBPRGKRZSA-N 2 2 302.382 0.432 50 0 DCAALP O=C(Cn1nccc1[C@H]1CCC[NH2+]C1)NCCc1c[nH]c[nH+]1 ZINC000426429861 257249990 /nfs/dbraw/zinc/24/99/90/257249990.db2.gz UGYPSDMXVSBQPJ-LBPRGKRZSA-N 2 2 302.382 0.432 50 0 DCAALP O=C(Cn1ccc([C@H]2CCC[NH2+]C2)n1)N1CCc2[nH]c[nH+]c2C1 ZINC000426420033 257250694 /nfs/dbraw/zinc/25/06/94/257250694.db2.gz UBDWSXDPTKCNDD-LBPRGKRZSA-N 2 2 314.393 0.658 50 0 DCAALP O=C(Cn1ccc([C@H]2CCC[NH2+]C2)n1)N1CCc2[nH+]c[nH]c2C1 ZINC000426420033 257250696 /nfs/dbraw/zinc/25/06/96/257250696.db2.gz UBDWSXDPTKCNDD-LBPRGKRZSA-N 2 2 314.393 0.658 50 0 DCAALP O=C([C@H]1[C@@H]2C[NH2+]C[C@@H]21)N1CC[NH+](Cc2ccc(F)cc2)CC1 ZINC000101915856 395768031 /nfs/dbraw/zinc/76/80/31/395768031.db2.gz VMKJPKQQHRODRH-ZSHCYNCHSA-N 2 2 303.381 0.935 50 0 DCAALP CC(C)Cn1c[nH+]cc1CNC(=O)[C@@H]1CCC[N@H+](CC(N)=O)C1 ZINC000055089932 395910570 /nfs/dbraw/zinc/91/05/70/395910570.db2.gz YAHFHEBJFZHLJX-CYBMUJFWSA-N 2 2 321.425 0.353 50 0 DCAALP CC(C)Cn1c[nH+]cc1CNC(=O)[C@@H]1CCC[N@@H+](CC(N)=O)C1 ZINC000055089932 395910572 /nfs/dbraw/zinc/91/05/72/395910572.db2.gz YAHFHEBJFZHLJX-CYBMUJFWSA-N 2 2 321.425 0.353 50 0 DCAALP COC(=O)C1(C(=O)N2CCC[N@H+](C)C3(CC[NH+](C)CC3)C2)CC1 ZINC000067784813 396033948 /nfs/dbraw/zinc/03/39/48/396033948.db2.gz ISUFABHNBHHXLO-UHFFFAOYSA-N 2 2 323.437 0.568 50 0 DCAALP COC(=O)C1(C(=O)N2CCC[N@@H+](C)C3(CC[NH+](C)CC3)C2)CC1 ZINC000067784813 396033949 /nfs/dbraw/zinc/03/39/49/396033949.db2.gz ISUFABHNBHHXLO-UHFFFAOYSA-N 2 2 323.437 0.568 50 0 DCAALP CCc1[nH+]c2ccccc2n1CC(=O)NC[C@H]1C[NH2+]C[C@@H]1O ZINC000262327694 396124792 /nfs/dbraw/zinc/12/47/92/396124792.db2.gz RXUQMAOERINTAX-RISCZKNCSA-N 2 2 302.378 0.295 50 0 DCAALP Nc1nc(NCc2ccc3nonc3c2)c2c([nH+]1)CC[NH2+]CC2 ZINC000072478179 396131608 /nfs/dbraw/zinc/13/16/08/396131608.db2.gz FSNNWVSMEFILLX-UHFFFAOYSA-N 2 2 311.349 0.895 50 0 DCAALP O=C1C[C@@H]([NH2+]Cc2ccncc2)CN1CC[NH+]1CCOCC1 ZINC000172697018 396132750 /nfs/dbraw/zinc/13/27/50/396132750.db2.gz BHOXOBPWLBFHFE-OAHLLOKOSA-N 2 2 304.394 0.104 50 0 DCAALP COc1ccc(CC[N@H+](C)C[C@@]2(O)C[NH2+]CCOC2)cc1OC ZINC000077323521 396218215 /nfs/dbraw/zinc/21/82/15/396218215.db2.gz YZXWQIMZXBNZJJ-KRWDZBQOSA-N 2 2 324.421 0.529 50 0 DCAALP COc1ccc(CC[N@@H+](C)C[C@@]2(O)C[NH2+]CCOC2)cc1OC ZINC000077323521 396218218 /nfs/dbraw/zinc/21/82/18/396218218.db2.gz YZXWQIMZXBNZJJ-KRWDZBQOSA-N 2 2 324.421 0.529 50 0 DCAALP C[NH+]1CCC([NH+]2CCC(NC(=O)c3ccnnc3)CC2)CC1 ZINC000131159444 196145953 /nfs/dbraw/zinc/14/59/53/196145953.db2.gz BSUSNVUNEKTXLO-UHFFFAOYSA-N 2 2 303.410 0.765 50 0 DCAALP C[N@@H+]1CCC[C@@H]1C(=O)N1CC[NH+](C[C@H](O)CC(F)(F)F)CC1 ZINC000189567056 416268490 /nfs/dbraw/zinc/26/84/90/416268490.db2.gz HAMFXDSPAHDYNK-VXGBXAGGSA-N 2 2 323.359 0.538 50 0 DCAALP C[N@H+]1CCC[C@@H]1C(=O)N1CC[NH+](C[C@H](O)CC(F)(F)F)CC1 ZINC000189567056 416268494 /nfs/dbraw/zinc/26/84/94/416268494.db2.gz HAMFXDSPAHDYNK-VXGBXAGGSA-N 2 2 323.359 0.538 50 0 DCAALP Cn1cc[nH+]c1C1CCN(C(=O)C2CC[NH+](CCO)CC2)CC1 ZINC000215640367 416327304 /nfs/dbraw/zinc/32/73/04/416327304.db2.gz XJZJQSOOBQTULD-UHFFFAOYSA-N 2 2 320.437 0.830 50 0 DCAALP C[N@@H+]1CCC[C@@H]1C(=O)N1CC[NH+](C[C@@H](O)CC(F)(F)F)CC1 ZINC000240569415 416329933 /nfs/dbraw/zinc/32/99/33/416329933.db2.gz HAMFXDSPAHDYNK-NWDGAFQWSA-N 2 2 323.359 0.538 50 0 DCAALP C[N@H+]1CCC[C@@H]1C(=O)N1CC[NH+](C[C@@H](O)CC(F)(F)F)CC1 ZINC000240569415 416329934 /nfs/dbraw/zinc/32/99/34/416329934.db2.gz HAMFXDSPAHDYNK-NWDGAFQWSA-N 2 2 323.359 0.538 50 0 DCAALP CC1(C)C[N@H+](CCNC(=O)C2=NO[C@]3(C2)CCC[NH2+]C3)CCO1 ZINC000888096818 661174973 /nfs/dbraw/zinc/17/49/73/661174973.db2.gz RYZZJWUCRXFHJX-INIZCTEOSA-N 2 2 324.425 0.112 50 0 DCAALP CC1(C)C[N@@H+](CCNC(=O)C2=NO[C@]3(C2)CCC[NH2+]C3)CCO1 ZINC000888096818 661174975 /nfs/dbraw/zinc/17/49/75/661174975.db2.gz RYZZJWUCRXFHJX-INIZCTEOSA-N 2 2 324.425 0.112 50 0 DCAALP C[C@H](CN(C)S(=O)(=O)N1CC[NH+](C)CC1)C[NH+]1CCCC1 ZINC000952982187 685602032 /nfs/dbraw/zinc/60/20/32/685602032.db2.gz ZRHADPWAMFNOCG-CQSZACIVSA-N 2 2 318.487 0.142 50 0 DCAALP O=C(NCC[NH+]1CCOCC1)c1cccc([C@@H]2CC[NH2+]C2)c1 ZINC000072137300 191047021 /nfs/dbraw/zinc/04/70/21/191047021.db2.gz DIJGIHSPGXQTTC-MRXNPFEDSA-N 2 2 303.406 0.826 50 0 DCAALP C[NH+](C)[C@H]1CCCN(C(=O)c2[nH]nc3c2C[N@H+](C)CC3)CC1 ZINC000072148087 191054670 /nfs/dbraw/zinc/05/46/70/191054670.db2.gz PZBRAGHENZBSMC-LBPRGKRZSA-N 2 2 305.426 0.954 50 0 DCAALP C[NH+](C)[C@H]1CCCN(C(=O)c2[nH]nc3c2C[N@@H+](C)CC3)CC1 ZINC000072148087 191054671 /nfs/dbraw/zinc/05/46/71/191054671.db2.gz PZBRAGHENZBSMC-LBPRGKRZSA-N 2 2 305.426 0.954 50 0 DCAALP O=c1[nH]c(CC2CC2)nc2c1CC[N@@H+](C[C@@]1(O)CCC[NH2+]C1)C2 ZINC000072475047 191176845 /nfs/dbraw/zinc/17/68/45/191176845.db2.gz VZXQWSBXNGPUMY-QGZVFWFLSA-N 2 2 318.421 0.195 50 0 DCAALP O=c1[nH]c(CC2CC2)nc2c1CC[N@H+](C[C@@]1(O)CCC[NH2+]C1)C2 ZINC000072475047 191176849 /nfs/dbraw/zinc/17/68/49/191176849.db2.gz VZXQWSBXNGPUMY-QGZVFWFLSA-N 2 2 318.421 0.195 50 0 DCAALP CSCC[C@H]([NH3+])C(=O)N1CC[NH+](Cc2ccccn2)CC1 ZINC000040467179 183072941 /nfs/dbraw/zinc/07/29/41/183072941.db2.gz GSNQLWAUGUDPRE-AWEZNQCLSA-N 2 2 308.451 0.806 50 0 DCAALP Cc1c[nH+]ccc1NCCNC(=O)N(C)CCn1cc[nH+]c1 ZINC000426698150 257244719 /nfs/dbraw/zinc/24/47/19/257244719.db2.gz BZKJQINILSXGIZ-UHFFFAOYSA-N 2 2 302.382 0.762 50 0 DCAALP O=C(Cn1ccc([C@H]2CCC[NH2+]C2)n1)NCCCc1[nH]cc[nH+]1 ZINC000426531076 257247428 /nfs/dbraw/zinc/24/74/28/257247428.db2.gz XEBIUVGLTUBBSH-ZDUSSCGKSA-N 2 2 316.409 0.822 50 0 DCAALP COCCCC[NH+]1CCN(C(=O)C[N@@H+]2CCC[C@H](O)C2)CC1 ZINC000584895874 396634934 /nfs/dbraw/zinc/63/49/34/396634934.db2.gz ATDYNPOGNMDTLM-HNNXBMFYSA-N 2 2 313.442 0.014 50 0 DCAALP COCCCC[NH+]1CCN(C(=O)C[N@H+]2CCC[C@H](O)C2)CC1 ZINC000584895874 396634936 /nfs/dbraw/zinc/63/49/36/396634936.db2.gz ATDYNPOGNMDTLM-HNNXBMFYSA-N 2 2 313.442 0.014 50 0 DCAALP C[C@H]1C[NH2+]CCN1C(=O)c1cccc(C[NH+]2CCOCC2)c1 ZINC000125854453 158259272 /nfs/dbraw/zinc/25/92/72/158259272.db2.gz YXRVSMJGSNDHSL-AWEZNQCLSA-N 2 2 303.406 0.953 50 0 DCAALP CC(C)[C@@H](NC(=O)N1CC[NH+](CCCO)CC1)c1[nH+]ccn1C ZINC000534633019 334308181 /nfs/dbraw/zinc/30/81/81/334308181.db2.gz BPQXLZJLVMSEHG-CQSZACIVSA-N 2 2 323.441 0.827 50 0 DCAALP C[C@H](CNC(=O)N1CC[NH+](C2CCOCC2)CC1)n1cc[nH+]c1 ZINC000534666147 334318930 /nfs/dbraw/zinc/31/89/30/334318930.db2.gz ABARPDKBHYQIQL-CQSZACIVSA-N 2 2 321.425 0.950 50 0 DCAALP COc1ncc(C[NH+]2CCC(O)(C[NH+]3CCCC3)CC2)cn1 ZINC000824852081 758790589 /nfs/dbraw/zinc/79/05/89/758790589.db2.gz PUGIPINHGZFLMA-UHFFFAOYSA-N 2 2 306.410 0.908 50 0 DCAALP Cc1c[nH]c(C[NH+]2CCC3(CC2)C[N@H+]([C@H](C)C(N)=O)CCO3)n1 ZINC000952868525 768924475 /nfs/dbraw/zinc/92/44/75/768924475.db2.gz AYBNPRKZMHAHDG-CYBMUJFWSA-N 2 2 321.425 0.259 50 0 DCAALP Cc1c[nH]c(C[NH+]2CCC3(CC2)C[N@@H+]([C@H](C)C(N)=O)CCO3)n1 ZINC000952868525 768924481 /nfs/dbraw/zinc/92/44/81/768924481.db2.gz AYBNPRKZMHAHDG-CYBMUJFWSA-N 2 2 321.425 0.259 50 0 DCAALP Cn1c(C[NH+](C)C)nnc1C1CCN(c2nc(N)cc[nH+]2)CC1 ZINC000082126702 192358784 /nfs/dbraw/zinc/35/87/84/192358784.db2.gz LMZPFOJFCCZRKJ-UHFFFAOYSA-N 2 2 316.413 0.633 50 0 DCAALP O=C([C@@H]1[NH2+]CCc2nc[nH]c21)N1CCN(c2cccc[nH+]2)CC1 ZINC000072475863 191177895 /nfs/dbraw/zinc/17/78/95/191177895.db2.gz UQZMHSBTPFEABO-OAHLLOKOSA-N 2 2 312.377 0.340 50 0 DCAALP CCn1c(Cn2cc[nH+]c2C)nnc1C1CC[NH+](CC[NH3+])CC1 ZINC000091536374 193070380 /nfs/dbraw/zinc/07/03/80/193070380.db2.gz WCOPDCJCHZEFLG-UHFFFAOYSA-N 3 2 317.441 0.989 50 0 DCAALP CCCN(Cc1[nH+]ccn1C)C(=O)C1CC[NH+](CC(N)=O)CC1 ZINC000091547415 193071769 /nfs/dbraw/zinc/07/17/69/193071769.db2.gz LXIKAVWVQWLFQR-UHFFFAOYSA-N 2 2 321.425 0.356 50 0 DCAALP C[N@@H+]1C[C@H](NC(=O)C[NH+]2CCOc3ccccc3C2)C[C@H]1CO ZINC000065405535 184338146 /nfs/dbraw/zinc/33/81/46/184338146.db2.gz MVKHZAHAANXOSO-CABCVRRESA-N 2 2 319.405 0.062 50 0 DCAALP C[N@H+]1C[C@H](NC(=O)C[NH+]2CCOc3ccccc3C2)C[C@H]1CO ZINC000065405535 184338147 /nfs/dbraw/zinc/33/81/47/184338147.db2.gz MVKHZAHAANXOSO-CABCVRRESA-N 2 2 319.405 0.062 50 0 DCAALP C[NH+]1C[C@H](NC(=O)C[N@@H+]2CCOc3ccccc3C2)C[C@H]1CO ZINC000065405535 184338148 /nfs/dbraw/zinc/33/81/48/184338148.db2.gz MVKHZAHAANXOSO-CABCVRRESA-N 2 2 319.405 0.062 50 0 DCAALP C[NH+]1C[C@H](NC(=O)C[N@H+]2CCOc3ccccc3C2)C[C@H]1CO ZINC000065405535 184338149 /nfs/dbraw/zinc/33/81/49/184338149.db2.gz MVKHZAHAANXOSO-CABCVRRESA-N 2 2 319.405 0.062 50 0 DCAALP CC[NH+](CC)CC(=O)NCc1ccc[nH+]c1N1CCOCC1 ZINC000012075961 395687018 /nfs/dbraw/zinc/68/70/18/395687018.db2.gz AAZGUFZVPLGFPT-UHFFFAOYSA-N 2 2 306.410 0.876 50 0 DCAALP CC(=O)N1CCC[N@@H+]([C@H]2CN(Cc3[nH]cc[nH+]3)C[C@H]2C)CC1 ZINC000089937264 395717170 /nfs/dbraw/zinc/71/71/70/395717170.db2.gz DNCHFYDQPFATCK-HIFRSBDPSA-N 2 2 305.426 0.784 50 0 DCAALP CC(=O)N1CCC[N@H+]([C@H]2CN(Cc3[nH]cc[nH+]3)C[C@H]2C)CC1 ZINC000089937264 395717172 /nfs/dbraw/zinc/71/71/72/395717172.db2.gz DNCHFYDQPFATCK-HIFRSBDPSA-N 2 2 305.426 0.784 50 0 DCAALP O=C(C[NH+]1CCSCC1)N1CCN(c2cccc[nH+]2)CC1 ZINC000040540657 395734089 /nfs/dbraw/zinc/73/40/89/395734089.db2.gz SKCQMZOQMKNNRD-UHFFFAOYSA-N 2 2 306.435 0.779 50 0 DCAALP O[C@@H]1CN(CC[NH+]2CCOCC2)CC[N@H+](Cc2ccccc2)C1 ZINC000108402080 395788616 /nfs/dbraw/zinc/78/86/16/395788616.db2.gz WUXUALHWKFMQCU-GOSISDBHSA-N 2 2 319.449 0.497 50 0 DCAALP O[C@@H]1CN(CC[NH+]2CCOCC2)CC[N@@H+](Cc2ccccc2)C1 ZINC000108402080 395788619 /nfs/dbraw/zinc/78/86/19/395788619.db2.gz WUXUALHWKFMQCU-GOSISDBHSA-N 2 2 319.449 0.497 50 0 DCAALP CN1CC[N@H+](C)C[C@H]1CNC(=O)C[NH+](C)Cc1ccccc1F ZINC000219566744 395846356 /nfs/dbraw/zinc/84/63/56/395846356.db2.gz BMVXFLLDLSQANM-OAHLLOKOSA-N 2 2 322.428 0.620 50 0 DCAALP CN1CC[N@@H+](C)C[C@H]1CNC(=O)C[NH+](C)Cc1ccccc1F ZINC000219566744 395846358 /nfs/dbraw/zinc/84/63/58/395846358.db2.gz BMVXFLLDLSQANM-OAHLLOKOSA-N 2 2 322.428 0.620 50 0 DCAALP CN1CC[NH+](C)C[C@H]1CNC(=O)C[N@H+](C)Cc1ccccc1F ZINC000219566744 395846359 /nfs/dbraw/zinc/84/63/59/395846359.db2.gz BMVXFLLDLSQANM-OAHLLOKOSA-N 2 2 322.428 0.620 50 0 DCAALP CN1CC[NH+](C)C[C@H]1CNC(=O)C[N@@H+](C)Cc1ccccc1F ZINC000219566744 395846361 /nfs/dbraw/zinc/84/63/61/395846361.db2.gz BMVXFLLDLSQANM-OAHLLOKOSA-N 2 2 322.428 0.620 50 0 DCAALP Nc1nc(NCCC[NH+]2CCOCC2)cc([C@H]2C[C@@H]([NH3+])C2)[nH+]1 ZINC000252527896 396022533 /nfs/dbraw/zinc/02/25/33/396022533.db2.gz DPODQYHWVRWQKA-TXEJJXNPSA-N 3 2 306.414 0.398 50 0 DCAALP C[C@H](O)C[NH+]1CCN(C(=O)C[N@H+](C)Cc2ccccc2)CC1 ZINC000069870697 396092777 /nfs/dbraw/zinc/09/27/77/396092777.db2.gz AIWBBFSBVHPFLT-HNNXBMFYSA-N 2 2 305.422 0.643 50 0 DCAALP C[C@H](O)C[NH+]1CCN(C(=O)C[N@@H+](C)Cc2ccccc2)CC1 ZINC000069870697 396092779 /nfs/dbraw/zinc/09/27/79/396092779.db2.gz AIWBBFSBVHPFLT-HNNXBMFYSA-N 2 2 305.422 0.643 50 0 DCAALP O=C1C[C@@H]([NH2+]Cc2cccnc2)CN1CC[NH+]1CCOCC1 ZINC000177353615 396172761 /nfs/dbraw/zinc/17/27/61/396172761.db2.gz YAZBEHZHIUBVRW-OAHLLOKOSA-N 2 2 304.394 0.104 50 0 DCAALP Cn1cc[nH+]c1CN1CCCN(C(=O)[C@@H]2CCC[N@@H+]2C)CC1 ZINC000078777048 396253605 /nfs/dbraw/zinc/25/36/05/396253605.db2.gz DNJTURBQSYAVEM-AWEZNQCLSA-N 2 2 305.426 0.549 50 0 DCAALP Cn1cc[nH+]c1CN1CCCN(C(=O)[C@@H]2CCC[N@H+]2C)CC1 ZINC000078777048 396253610 /nfs/dbraw/zinc/25/36/10/396253610.db2.gz DNJTURBQSYAVEM-AWEZNQCLSA-N 2 2 305.426 0.549 50 0 DCAALP O[C@]1(C[NH+]2CCN(c3ccc(Cl)cn3)CC2)CCC[NH2+]C1 ZINC000077287823 396217301 /nfs/dbraw/zinc/21/73/01/396217301.db2.gz BICOEKHLXBGCGM-OAHLLOKOSA-N 2 2 310.829 0.972 50 0 DCAALP O=C(C[NH+]1CCC(O)CC1)N1CCN(c2cccc[nH+]2)CC1 ZINC000010053401 415144048 /nfs/dbraw/zinc/14/40/48/415144048.db2.gz OUXYSUFNTTWYKV-UHFFFAOYSA-N 2 2 304.394 0.187 50 0 DCAALP C[C@H](O)C[NH+]1CCN(C(=O)c2ccnc(-n3cc[nH+]c3)c2)CC1 ZINC000075602941 415447792 /nfs/dbraw/zinc/44/77/92/415447792.db2.gz INXDAPBHHMZOTB-ZDUSSCGKSA-N 2 2 315.377 0.406 50 0 DCAALP CCn1c(CN(C)CC[NH+]2CCOCC2)nnc1[C@H]1C[C@@H]([NH3+])C1 ZINC000243932515 416330269 /nfs/dbraw/zinc/33/02/69/416330269.db2.gz BWRXVBNJYVDMSP-OKILXGFUSA-N 2 2 322.457 0.267 50 0 DCAALP C[N@@H+]1CCCNC(=O)C12CC[NH+](CCc1ccccn1)CC2 ZINC000244700968 416330688 /nfs/dbraw/zinc/33/06/88/416330688.db2.gz JXJRUWORPCUDQF-UHFFFAOYSA-N 2 2 302.422 0.910 50 0 DCAALP C[N@H+]1CCCNC(=O)C12CC[NH+](CCc1ccccn1)CC2 ZINC000244700968 416330689 /nfs/dbraw/zinc/33/06/89/416330689.db2.gz JXJRUWORPCUDQF-UHFFFAOYSA-N 2 2 302.422 0.910 50 0 DCAALP CNc1[nH+]cnc2c1cnn2C[C@@H](O)C[NH+]1CCC(C)CC1 ZINC000193755173 670341182 /nfs/dbraw/zinc/34/11/82/670341182.db2.gz NLJNDANBSYMWCZ-LBPRGKRZSA-N 2 2 304.398 0.961 50 0 DCAALP CCCc1nc(N2CC[NH2+][C@@H](C(=O)NC3CC3)C2)cc(C)[nH+]1 ZINC000072149853 191055291 /nfs/dbraw/zinc/05/52/91/191055291.db2.gz WYPJPHZAIROWHP-CYBMUJFWSA-N 2 2 303.410 0.794 50 0 DCAALP CS(=O)(=O)NCCC[N@@H+]1CC[C@@H](CNc2cccc[nH+]2)C1 ZINC000065463261 184349652 /nfs/dbraw/zinc/34/96/52/184349652.db2.gz SJSYYPNGDIZVEY-ZDUSSCGKSA-N 2 2 312.439 0.755 50 0 DCAALP CS(=O)(=O)NCCC[N@H+]1CC[C@@H](CNc2cccc[nH+]2)C1 ZINC000065463261 184349654 /nfs/dbraw/zinc/34/96/54/184349654.db2.gz SJSYYPNGDIZVEY-ZDUSSCGKSA-N 2 2 312.439 0.755 50 0 DCAALP [NH3+]C[C@@H]1CN(c2[nH+]cnc3c2cnn3-c2ccccc2)CCO1 ZINC000261779694 396064737 /nfs/dbraw/zinc/06/47/37/396064737.db2.gz RSBHRCJLGDBYDC-CYBMUJFWSA-N 2 2 310.361 0.979 50 0 DCAALP CCc1[nH+]ccn1CC[N@@H+]1CCCN(S(C)(=O)=O)CC1 ZINC000252483655 396019948 /nfs/dbraw/zinc/01/99/48/396019948.db2.gz FGOYDJHTZXBNMC-UHFFFAOYSA-N 2 2 300.428 0.413 50 0 DCAALP CCc1[nH+]ccn1CC[N@H+]1CCCN(S(C)(=O)=O)CC1 ZINC000252483655 396019950 /nfs/dbraw/zinc/01/99/50/396019950.db2.gz FGOYDJHTZXBNMC-UHFFFAOYSA-N 2 2 300.428 0.413 50 0 DCAALP C[C@H](O)C[NH+]1CCN(C(=O)[C@H](c2ccccc2)[NH+](C)C)CC1 ZINC000069742769 396089230 /nfs/dbraw/zinc/08/92/30/396089230.db2.gz SKFRMLXYYQTXGR-HOCLYGCPSA-N 2 2 305.422 0.814 50 0 DCAALP C[N@H+](CC(=O)N1Cc2ccccc2[C@@H](O)C1)C1CC[NH2+]CC1 ZINC000584900217 396636615 /nfs/dbraw/zinc/63/66/15/396636615.db2.gz DOFDLVGGNMTFMS-INIZCTEOSA-N 2 2 303.406 0.746 50 0 DCAALP C[N@@H+](CC(=O)N1Cc2ccccc2[C@@H](O)C1)C1CC[NH2+]CC1 ZINC000584900217 396636617 /nfs/dbraw/zinc/63/66/17/396636617.db2.gz DOFDLVGGNMTFMS-INIZCTEOSA-N 2 2 303.406 0.746 50 0 DCAALP CC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)N1CCC[N@@H+]2CCC[C@H]2C1 ZINC000067588157 685068920 /nfs/dbraw/zinc/06/89/20/685068920.db2.gz CXQVTTMQKSMKOV-GJZGRUSLSA-N 2 2 319.409 0.154 50 0 DCAALP CC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)N1CCC[N@H+]2CCC[C@H]2C1 ZINC000067588157 685068928 /nfs/dbraw/zinc/06/89/28/685068928.db2.gz CXQVTTMQKSMKOV-GJZGRUSLSA-N 2 2 319.409 0.154 50 0 DCAALP CC(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)N1CCC[N@@H+]2CCC[C@H]2C1 ZINC000067588157 685068933 /nfs/dbraw/zinc/06/89/33/685068933.db2.gz CXQVTTMQKSMKOV-GJZGRUSLSA-N 2 2 319.409 0.154 50 0 DCAALP CC(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)N1CCC[N@H+]2CCC[C@H]2C1 ZINC000067588157 685068940 /nfs/dbraw/zinc/06/89/40/685068940.db2.gz CXQVTTMQKSMKOV-GJZGRUSLSA-N 2 2 319.409 0.154 50 0 DCAALP CCn1cc[nH+]c1C1CCN(C(=O)C[C@@H]2COCC[NH2+]2)CC1 ZINC000095499863 185374638 /nfs/dbraw/zinc/37/46/38/185374638.db2.gz OHRNARVOMXJPQP-CQSZACIVSA-N 2 2 306.410 0.988 50 0 DCAALP C[N@@H+]1CCO[C@H](C(=O)N2CCN(c3cc[nH+]cc3Cl)CC2)C1 ZINC000095437770 185365415 /nfs/dbraw/zinc/36/54/15/185365415.db2.gz NYHYNQXHFWVUSN-AWEZNQCLSA-N 2 2 324.812 0.714 50 0 DCAALP C[N@H+]1CCO[C@H](C(=O)N2CCN(c3cc[nH+]cc3Cl)CC2)C1 ZINC000095437770 185365416 /nfs/dbraw/zinc/36/54/16/185365416.db2.gz NYHYNQXHFWVUSN-AWEZNQCLSA-N 2 2 324.812 0.714 50 0 DCAALP OC1CCN(c2cc[nH+]c(N3CCn4c[nH+]cc4C3)n2)CC1 ZINC000072146650 191053353 /nfs/dbraw/zinc/05/33/53/191053353.db2.gz LSMAXPRXFUDKCD-UHFFFAOYSA-N 2 2 300.366 0.654 50 0 DCAALP C[NH+](C)CC(=O)N1CC[NH+](C[C@@H](O)COc2ccccc2)CC1 ZINC000072270836 191094247 /nfs/dbraw/zinc/09/42/47/191094247.db2.gz TUHMZUFAJSIQRB-OAHLLOKOSA-N 2 2 321.421 0.132 50 0 DCAALP Cn1c(C[NH+]2CCCCC2)nnc1[C@H]1CCCN(C(=O)C[NH3+])C1 ZINC000072424336 191160183 /nfs/dbraw/zinc/16/01/83/191160183.db2.gz JOLDJDHSWNWUON-ZDUSSCGKSA-N 2 2 320.441 0.466 50 0 DCAALP C[C@@H]1C[N@@H+](CCNC(=O)NCCCn2cc[nH+]c2)C[C@H](C)O1 ZINC000065452700 184346634 /nfs/dbraw/zinc/34/66/34/184346634.db2.gz BFFLQNKFNRJBKM-OKILXGFUSA-N 2 2 309.414 0.682 50 0 DCAALP C[C@@H]1C[N@H+](CCNC(=O)NCCCn2cc[nH+]c2)C[C@H](C)O1 ZINC000065452700 184346637 /nfs/dbraw/zinc/34/66/37/184346637.db2.gz BFFLQNKFNRJBKM-OKILXGFUSA-N 2 2 309.414 0.682 50 0 DCAALP NC(=O)C[NH2+]Cc1ccccc1OCCCC[NH+]1CCOCC1 ZINC000055358035 395917976 /nfs/dbraw/zinc/91/79/76/395917976.db2.gz VZLYILZWHOUVGK-UHFFFAOYSA-N 2 2 321.421 0.753 50 0 DCAALP CCn1cnnc1CCNc1cc([C@H]2C[C@@H]([NH3+])C2)[nH+]c(N)n1 ZINC000252536553 396022581 /nfs/dbraw/zinc/02/25/81/396022581.db2.gz IVWWYSZGSSSCLO-AOOOYVTPSA-N 2 2 302.386 0.530 50 0 DCAALP C[NH+](C)CCNC(=O)c1cc2n(n1)CC[N@@H+](C1CCOCC1)C2 ZINC000067447192 396026093 /nfs/dbraw/zinc/02/60/93/396026093.db2.gz VCZSWBKQGPSMOW-UHFFFAOYSA-N 2 2 321.425 0.169 50 0 DCAALP C[NH+](C)CCNC(=O)c1cc2n(n1)CC[N@H+](C1CCOCC1)C2 ZINC000067447192 396026097 /nfs/dbraw/zinc/02/60/97/396026097.db2.gz VCZSWBKQGPSMOW-UHFFFAOYSA-N 2 2 321.425 0.169 50 0 DCAALP COCC(=O)N[C@@H]1C[N@H+](Cc2ccccc2)C[C@H]1C[NH+](C)C ZINC000169790668 396093293 /nfs/dbraw/zinc/09/32/93/396093293.db2.gz HEIOMWJINFIPHZ-HZPDHXFCSA-N 2 2 305.422 0.811 50 0 DCAALP COCC(=O)N[C@@H]1C[N@@H+](Cc2ccccc2)C[C@H]1C[NH+](C)C ZINC000169790668 396093297 /nfs/dbraw/zinc/09/32/97/396093297.db2.gz HEIOMWJINFIPHZ-HZPDHXFCSA-N 2 2 305.422 0.811 50 0 DCAALP C[N@H+](CC(=O)NCCSc1ccccn1)C1CC[NH2+]CC1 ZINC000584897031 396635754 /nfs/dbraw/zinc/63/57/54/396635754.db2.gz ZEPWQSZPJFDQHA-UHFFFAOYSA-N 2 2 308.451 0.974 50 0 DCAALP C[N@@H+](CC(=O)NCCSc1ccccn1)C1CC[NH2+]CC1 ZINC000584897031 396635757 /nfs/dbraw/zinc/63/57/57/396635757.db2.gz ZEPWQSZPJFDQHA-UHFFFAOYSA-N 2 2 308.451 0.974 50 0 DCAALP C[C@H](CNC(=O)NC[C@H](c1ccco1)[NH+](C)C)[NH+]1CCOCC1 ZINC000044949274 415237492 /nfs/dbraw/zinc/23/74/92/415237492.db2.gz PIBVQLIEQPUJRY-ZIAGYGMSSA-N 2 2 324.425 0.902 50 0 DCAALP CN(CCCc1[nH+]ccn1C)C(=O)C[C@@H]1CN(C)CC[N@@H+]1C ZINC000244633470 416330572 /nfs/dbraw/zinc/33/05/72/416330572.db2.gz GDPFVCSQAXGGFO-CQSZACIVSA-N 2 2 307.442 0.447 50 0 DCAALP CN(CCCc1[nH+]ccn1C)C(=O)C[C@@H]1CN(C)CC[N@H+]1C ZINC000244633470 416330573 /nfs/dbraw/zinc/33/05/73/416330573.db2.gz GDPFVCSQAXGGFO-CQSZACIVSA-N 2 2 307.442 0.447 50 0 DCAALP Cc1nonc1OCCNc1cc([C@H]2C[C@H]([NH3+])C2)[nH+]c(N)n1 ZINC000244718851 416330876 /nfs/dbraw/zinc/33/08/76/416330876.db2.gz LSAZVBSENHLZJO-KYZUINATSA-N 2 2 305.342 0.446 50 0 DCAALP O=C1C[C@H]([NH2+][C@@H]2CCCOCC2)CN1CC[NH+]1CCOCC1 ZINC000329137410 304648382 /nfs/dbraw/zinc/64/83/82/304648382.db2.gz DGZCHSBGMIXNAM-CABCVRRESA-N 2 2 311.426 0.078 50 0 DCAALP Cc1ccc(NCCCNC(=O)C[N@@H+]2CCC[C@@H](O)C2)[nH+]c1 ZINC000670461039 547098765 /nfs/dbraw/zinc/09/87/65/547098765.db2.gz OFMRZRYFLRDOCL-CQSZACIVSA-N 2 2 306.410 0.765 50 0 DCAALP Cc1ccc(NCCCNC(=O)C[N@H+]2CCC[C@@H](O)C2)[nH+]c1 ZINC000670461039 547098769 /nfs/dbraw/zinc/09/87/69/547098769.db2.gz OFMRZRYFLRDOCL-CQSZACIVSA-N 2 2 306.410 0.765 50 0 DCAALP O=C(Cn1cc[nH+]c1)N[C@@H]1CC[N@@H+](Cc2ccccn2)C[C@H]1O ZINC000299788450 659645589 /nfs/dbraw/zinc/64/55/89/659645589.db2.gz SPJDSXDEWGAHCR-HUUCEWRRSA-N 2 2 315.377 0.030 50 0 DCAALP O=C(Cn1cc[nH+]c1)N[C@@H]1CC[N@H+](Cc2ccccn2)C[C@H]1O ZINC000299788450 659645591 /nfs/dbraw/zinc/64/55/91/659645591.db2.gz SPJDSXDEWGAHCR-HUUCEWRRSA-N 2 2 315.377 0.030 50 0 DCAALP CN(Cc1nc2ccccc2n1C)C(=O)[C@@H]([NH3+])Cc1c[nH+]c[nH]1 ZINC000067726211 662850759 /nfs/dbraw/zinc/85/07/59/662850759.db2.gz KPDQSPWQSJHHRD-LBPRGKRZSA-N 2 2 312.377 0.825 50 0 DCAALP O=C1N[C@@H]2COC[C@H]1C[N@H+](Cc1ccc(-n3cc[nH+]c3)cc1)C2 ZINC001704332490 1179976682 /nfs/dbraw/zinc/97/66/82/1179976682.db2.gz XUKUWIIALLBJIK-CABCVRRESA-N 2 2 312.373 0.819 50 0 DCAALP O=C1N[C@@H]2COC[C@H]1C[N@@H+](Cc1ccc(-n3cc[nH+]c3)cc1)C2 ZINC001704332490 1179976684 /nfs/dbraw/zinc/97/66/84/1179976684.db2.gz XUKUWIIALLBJIK-CABCVRRESA-N 2 2 312.373 0.819 50 0 DCAALP Nc1nc(N2CCOCC2)cc(NC[C@@H]2CC[N@@H+](C3CC3)C2)[nH+]1 ZINC000827587277 758869859 /nfs/dbraw/zinc/86/98/59/758869859.db2.gz YAQZKNFTWCGXHC-LBPRGKRZSA-N 2 2 318.425 0.792 50 0 DCAALP Nc1nc(N2CCOCC2)cc(NC[C@@H]2CC[N@H+](C3CC3)C2)[nH+]1 ZINC000827587277 758869870 /nfs/dbraw/zinc/86/98/70/758869870.db2.gz YAQZKNFTWCGXHC-LBPRGKRZSA-N 2 2 318.425 0.792 50 0 DCAALP CC[NH+]1CCN(C(=O)[C@H](C)[N@H+](C)CCNC(=O)C(C)C)CC1 ZINC000095453479 185369532 /nfs/dbraw/zinc/36/95/32/185369532.db2.gz GEZOYTNKIZYGAB-AWEZNQCLSA-N 2 2 312.458 0.243 50 0 DCAALP CC[NH+]1CCN(C(=O)[C@H](C)[N@@H+](C)CCNC(=O)C(C)C)CC1 ZINC000095453479 185369533 /nfs/dbraw/zinc/36/95/33/185369533.db2.gz GEZOYTNKIZYGAB-AWEZNQCLSA-N 2 2 312.458 0.243 50 0 DCAALP C[C@@H](Cn1cccn1)[NH2+]CC(=O)NCC(C)(C)[NH+]1CCOCC1 ZINC000072267726 191091500 /nfs/dbraw/zinc/09/15/00/191091500.db2.gz VAOSWUACPUQTBH-AWEZNQCLSA-N 2 2 323.441 0.088 50 0 DCAALP Cc1ccc(NCCCNC(=O)[C@@H]2[NH2+]CCc3nc[nH]c32)[nH+]c1 ZINC000072411204 191153336 /nfs/dbraw/zinc/15/33/36/191153336.db2.gz OXBJYMDYYRDAAB-OAHLLOKOSA-N 2 2 314.393 0.918 50 0 DCAALP NC(=O)[C@H]1CCC[N@H+](CCNC(=O)c2ccc3[nH+]ccn3c2)C1 ZINC000091625193 193080366 /nfs/dbraw/zinc/08/03/66/193080366.db2.gz TUWOMXHNSBPIKW-LBPRGKRZSA-N 2 2 315.377 0.261 50 0 DCAALP NC(=O)[C@H]1CCC[N@@H+](CCNC(=O)c2ccc3[nH+]ccn3c2)C1 ZINC000091625193 193080368 /nfs/dbraw/zinc/08/03/68/193080368.db2.gz TUWOMXHNSBPIKW-LBPRGKRZSA-N 2 2 315.377 0.261 50 0 DCAALP Cc1[nH+]c[nH]c1CSCCNC(=O)[C@@]12C[NH2+]C[C@@H]1C[N@@H+](C)C2 ZINC000065373368 184330866 /nfs/dbraw/zinc/33/08/66/184330866.db2.gz FYIFVWFFPUFCMP-IUODEOHRSA-N 3 2 323.466 0.219 50 0 DCAALP Cc1[nH+]c[nH]c1CSCCNC(=O)[C@@]12C[NH2+]C[C@@H]1C[N@H+](C)C2 ZINC000065373368 184330868 /nfs/dbraw/zinc/33/08/68/184330868.db2.gz FYIFVWFFPUFCMP-IUODEOHRSA-N 3 2 323.466 0.219 50 0 DCAALP Nc1[nH+]cccc1CNC(=O)Cn1nccc1[C@@H]1CCC[NH2+]C1 ZINC000426739664 257243612 /nfs/dbraw/zinc/24/36/12/257243612.db2.gz HBGHVEGFAXLLSH-GFCCVEGCSA-N 2 2 314.393 0.644 50 0 DCAALP O=C(C[N@@H+]1CC[C@@H](CNc2cccc[nH+]2)C1)N1CCOCC1 ZINC000097200507 395755625 /nfs/dbraw/zinc/75/56/25/395755625.db2.gz BJADGBSGVRKENR-AWEZNQCLSA-N 2 2 304.394 0.674 50 0 DCAALP O=C(C[N@H+]1CC[C@@H](CNc2cccc[nH+]2)C1)N1CCOCC1 ZINC000097200507 395755626 /nfs/dbraw/zinc/75/56/26/395755626.db2.gz BJADGBSGVRKENR-AWEZNQCLSA-N 2 2 304.394 0.674 50 0 DCAALP OCCn1ncc2c1nc[nH+]c2NC1CC[NH+](C2CC2)CC1 ZINC000097200125 395755692 /nfs/dbraw/zinc/75/56/92/395755692.db2.gz BOLDMPNEKPEWBC-UHFFFAOYSA-N 2 2 302.382 0.857 50 0 DCAALP C[NH+](C)CCCNc1c(=O)c(=O)c1NCCCn1cc[nH+]c1 ZINC000101676118 395766040 /nfs/dbraw/zinc/76/60/40/395766040.db2.gz JWDWSPKKCRVRMF-UHFFFAOYSA-N 2 2 305.382 0.345 50 0 DCAALP CN1CC[NH+](CCC(=O)N2CCC[C@@H](Cn3cc[nH+]c3)C2)CC1 ZINC000220465697 395848827 /nfs/dbraw/zinc/84/88/27/395848827.db2.gz AFECITHLZNDHPH-INIZCTEOSA-N 2 2 319.453 0.759 50 0 DCAALP C[NH+]1CCN(CCC(=O)N2CCC[C@@H](Cn3cc[nH+]c3)C2)CC1 ZINC000220465697 395848830 /nfs/dbraw/zinc/84/88/30/395848830.db2.gz AFECITHLZNDHPH-INIZCTEOSA-N 2 2 319.453 0.759 50 0 DCAALP C[NH+]1CCC2(CC1)CN(C(=O)CC[NH+]1CCCC1)CC[N@@H+]2C ZINC000067539875 396028420 /nfs/dbraw/zinc/02/84/20/396028420.db2.gz BVVACUWTAYHASG-UHFFFAOYSA-N 3 2 308.470 0.711 50 0 DCAALP C[NH+]1CCC2(CC1)CN(C(=O)CC[NH+]1CCCC1)CC[N@H+]2C ZINC000067539875 396028423 /nfs/dbraw/zinc/02/84/23/396028423.db2.gz BVVACUWTAYHASG-UHFFFAOYSA-N 3 2 308.470 0.711 50 0 DCAALP CCn1c[nH+]cc1CNC(=O)c1cn(C[C@@H]2CCC[NH2+]C2)nn1 ZINC000067909943 396038915 /nfs/dbraw/zinc/03/89/15/396038915.db2.gz KGFWKZXGMSSHGE-GFCCVEGCSA-N 2 2 317.397 0.424 50 0 DCAALP O=C(CCCn1cc[nH+]c1)N1C[C@H](O)[C@@H]([NH+]2CCCCC2)C1 ZINC000252485697 396020922 /nfs/dbraw/zinc/02/09/22/396020922.db2.gz HBTLAOVMBOCGDS-GJZGRUSLSA-N 2 2 306.410 0.721 50 0 DCAALP CC[C@H](O)C[NH+]1CCN(C(=O)Cc2cn3ccccc3[nH+]2)CC1 ZINC000071881027 396122608 /nfs/dbraw/zinc/12/26/08/396122608.db2.gz MIPKSWQMQXGNJK-HNNXBMFYSA-N 2 2 316.405 0.792 50 0 DCAALP OCC[NH+]1CCN(C2CC[NH+](Cc3ccccn3)CC2)CC1 ZINC000095117852 415548571 /nfs/dbraw/zinc/54/85/71/415548571.db2.gz LBGDNVNRFRDHOQ-UHFFFAOYSA-N 2 2 304.438 0.656 50 0 DCAALP CC[C@H](CO)[NH+]1CCN(C(=O)c2ccn3cc[nH+]c3c2)CC1 ZINC000095976248 415568776 /nfs/dbraw/zinc/56/87/76/415568776.db2.gz HZUJTHPYFJQYAT-CQSZACIVSA-N 2 2 302.378 0.863 50 0 DCAALP C[NH+](C)[C@@H](CNC(=O)C[N@@H+]1CCNC(=O)CC1)c1ccccc1 ZINC000097096438 415582365 /nfs/dbraw/zinc/58/23/65/415582365.db2.gz CROZJIIGWVBSMK-HNNXBMFYSA-N 2 2 318.421 0.227 50 0 DCAALP C[NH+](C)[C@@H](CNC(=O)C[N@H+]1CCNC(=O)CC1)c1ccccc1 ZINC000097096438 415582372 /nfs/dbraw/zinc/58/23/72/415582372.db2.gz CROZJIIGWVBSMK-HNNXBMFYSA-N 2 2 318.421 0.227 50 0 DCAALP CC1CCN(c2ccc(CNC(=O)[C@H]3C[NH2+]CCO3)c[nH+]2)CC1 ZINC000188063292 416263359 /nfs/dbraw/zinc/26/33/59/416263359.db2.gz DOGKUIZDSPERFF-OAHLLOKOSA-N 2 2 318.421 0.923 50 0 DCAALP C[C@@H](CNC(=O)C[N@H+](C)C1CC[NH2+]CC1)Oc1cccnc1 ZINC000534656830 334314495 /nfs/dbraw/zinc/31/44/95/334314495.db2.gz GAYQZLKIKRZLEX-ZDUSSCGKSA-N 2 2 306.410 0.649 50 0 DCAALP C[C@@H](CNC(=O)C[N@@H+](C)C1CC[NH2+]CC1)Oc1cccnc1 ZINC000534656830 334314496 /nfs/dbraw/zinc/31/44/96/334314496.db2.gz GAYQZLKIKRZLEX-ZDUSSCGKSA-N 2 2 306.410 0.649 50 0 DCAALP CC[NH+]1CCC(CNC(=O)c2cnc(N)s2)([NH+](C)C)CC1 ZINC000823107381 758223594 /nfs/dbraw/zinc/22/35/94/758223594.db2.gz TYKAYRNKRLXQSD-UHFFFAOYSA-N 2 2 311.455 0.871 50 0 DCAALP CCc1[nH+]c(C)ccc1OCC(=O)N1CC[C@@](O)(C[NH+](C)C)C1 ZINC000072168232 191066834 /nfs/dbraw/zinc/06/68/34/191066834.db2.gz NAORNFKDMSKAFT-QGZVFWFLSA-N 2 2 321.421 0.856 50 0 DCAALP CC[N@H+]1CCC[C@@H](c2nnc(C[NH+]3CCC(O)CC3)n2C)C1 ZINC000072412045 191154963 /nfs/dbraw/zinc/15/49/63/191154963.db2.gz KUUBSNLTFSELDQ-CYBMUJFWSA-N 2 2 307.442 0.971 50 0 DCAALP CC[N@@H+]1CCC[C@@H](c2nnc(C[NH+]3CCC(O)CC3)n2C)C1 ZINC000072412045 191154961 /nfs/dbraw/zinc/15/49/61/191154961.db2.gz KUUBSNLTFSELDQ-CYBMUJFWSA-N 2 2 307.442 0.971 50 0 DCAALP CN(CCCN1CC[NH+](C)CC1)C(=O)[C@H]([NH3+])c1ccccc1 ZINC000237137869 202163093 /nfs/dbraw/zinc/16/30/93/202163093.db2.gz PCXCVNZBGWTEHK-MRXNPFEDSA-N 2 2 304.438 0.782 50 0 DCAALP CN(CCC[NH+]1CCN(C)CC1)C(=O)[C@H]([NH3+])c1ccccc1 ZINC000237137869 202163095 /nfs/dbraw/zinc/16/30/95/202163095.db2.gz PCXCVNZBGWTEHK-MRXNPFEDSA-N 2 2 304.438 0.782 50 0 DCAALP COCC[N@H+](C)C[C@H]1C[C@H](CO)CN(c2cc[nH+]c(C)n2)C1 ZINC000091643708 193084273 /nfs/dbraw/zinc/08/42/73/193084273.db2.gz ANOBVIQGUKZAEG-CABCVRRESA-N 2 2 308.426 0.798 50 0 DCAALP COCC[N@@H+](C)C[C@H]1C[C@H](CO)CN(c2cc[nH+]c(C)n2)C1 ZINC000091643708 193084275 /nfs/dbraw/zinc/08/42/75/193084275.db2.gz ANOBVIQGUKZAEG-CABCVRRESA-N 2 2 308.426 0.798 50 0 DCAALP CCCc1cc(N2C[C@H](O)[C@@H](N3CC[NH+](C)CC3)C2)nc(C)[nH+]1 ZINC000065370717 184329350 /nfs/dbraw/zinc/32/93/50/184329350.db2.gz HNTHQWKTCWFVAQ-HOTGVXAUSA-N 2 2 319.453 0.534 50 0 DCAALP C[N@H+](CC(=O)N1CC[NH2+][C@H](c2ccccc2)C1)C1CC[NH2+]CC1 ZINC000216516227 257273722 /nfs/dbraw/zinc/27/37/22/257273722.db2.gz PUCWEEIYOKCESN-KRWDZBQOSA-N 3 2 316.449 0.843 50 0 DCAALP C[N@@H+](CC(=O)N1CC[NH2+][C@H](c2ccccc2)C1)C1CC[NH2+]CC1 ZINC000216516227 257273723 /nfs/dbraw/zinc/27/37/23/257273723.db2.gz PUCWEEIYOKCESN-KRWDZBQOSA-N 3 2 316.449 0.843 50 0 DCAALP c1nc(N2CC[NH+](CC3CC3)CC2)cc(N2CCOCC2)[nH+]1 ZINC000089764741 395714981 /nfs/dbraw/zinc/71/49/81/395714981.db2.gz URVLHJABXCCWCI-UHFFFAOYSA-N 2 2 303.410 0.845 50 0 DCAALP O=C([C@H]1C[C@@H](O)C[NH2+]1)N1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000097757836 395760242 /nfs/dbraw/zinc/76/02/42/395760242.db2.gz UGYBCTNMKNZBGK-MWRSBEEJSA-N 2 2 315.417 0.567 50 0 DCAALP O=C(C[N@H+]1CCC[C@H](O)C1)N1CC[NH+](Cc2ccsc2)CC1 ZINC000051204654 395848236 /nfs/dbraw/zinc/84/82/36/395848236.db2.gz LTILSCVNBUPWRO-HNNXBMFYSA-N 2 2 323.462 0.849 50 0 DCAALP O=C(C[N@@H+]1CCC[C@H](O)C1)N1CC[NH+](Cc2ccsc2)CC1 ZINC000051204654 395848237 /nfs/dbraw/zinc/84/82/37/395848237.db2.gz LTILSCVNBUPWRO-HNNXBMFYSA-N 2 2 323.462 0.849 50 0 DCAALP COC[C@@H](C)NC(=O)C[N@@H+]1CC[C@@H](CNc2cccc[nH+]2)C1 ZINC000222197681 395852008 /nfs/dbraw/zinc/85/20/08/395852008.db2.gz RZNHTQQTKYPCTJ-KGLIPLIRSA-N 2 2 306.410 0.967 50 0 DCAALP COC[C@@H](C)NC(=O)C[N@H+]1CC[C@@H](CNc2cccc[nH+]2)C1 ZINC000222197681 395852011 /nfs/dbraw/zinc/85/20/11/395852011.db2.gz RZNHTQQTKYPCTJ-KGLIPLIRSA-N 2 2 306.410 0.967 50 0 DCAALP C[N@@H+]1CC[C@@H](C(=O)N2CC[NH+](C[C@@H](O)c3ccccc3)CC2)C1 ZINC000229457711 395874654 /nfs/dbraw/zinc/87/46/54/395874654.db2.gz BGQCNEMKLKBLDL-IAGOWNOFSA-N 2 2 317.433 0.816 50 0 DCAALP C[N@H+]1CC[C@@H](C(=O)N2CC[NH+](C[C@@H](O)c3ccccc3)CC2)C1 ZINC000229457711 395874655 /nfs/dbraw/zinc/87/46/55/395874655.db2.gz BGQCNEMKLKBLDL-IAGOWNOFSA-N 2 2 317.433 0.816 50 0 DCAALP O=C(CC[N@H+]1CCC[C@H]1CO)N1CCN(c2cccc[nH+]2)CC1 ZINC000069779577 396090156 /nfs/dbraw/zinc/09/01/56/396090156.db2.gz WYYWSGIJNRVMHT-HNNXBMFYSA-N 2 2 318.421 0.577 50 0 DCAALP O=C(CC[N@@H+]1CCC[C@H]1CO)N1CCN(c2cccc[nH+]2)CC1 ZINC000069779577 396090158 /nfs/dbraw/zinc/09/01/58/396090158.db2.gz WYYWSGIJNRVMHT-HNNXBMFYSA-N 2 2 318.421 0.577 50 0 DCAALP Cc1cccn2cc(CC(=O)N3CC[NH+](C[C@@H](C)O)CC3)[nH+]c12 ZINC000075603001 396181737 /nfs/dbraw/zinc/18/17/37/396181737.db2.gz ZQASYDNYDVBOBZ-CQSZACIVSA-N 2 2 316.405 0.710 50 0 DCAALP CN(CCO)Cc1nnc(C2CC[NH+](CC(C)(C)[NH3+])CC2)n1C ZINC000077286924 396217150 /nfs/dbraw/zinc/21/71/50/396217150.db2.gz DAAJKXAYSAWCFX-UHFFFAOYSA-N 2 2 324.473 0.156 50 0 DCAALP Cc1cc(-n2cc[nH+]c2)ccc1C[NH+]1CCN(C(=O)CO)CC1 ZINC000192131962 396430028 /nfs/dbraw/zinc/43/00/28/396430028.db2.gz RWTVDILOGPKMTP-UHFFFAOYSA-N 2 2 314.389 0.817 50 0 DCAALP C[C@@H]1C[NH2+]CCN1C(=O)c1cccc(C[NH+]2CCOCC2)c1 ZINC000124725044 158246887 /nfs/dbraw/zinc/24/68/87/158246887.db2.gz YXRVSMJGSNDHSL-CQSZACIVSA-N 2 2 303.406 0.953 50 0 DCAALP [NH3+]Cc1cccc(NC(=O)N2CC[NH+](CCOCCO)CC2)c1 ZINC000097785013 415588844 /nfs/dbraw/zinc/58/88/44/415588844.db2.gz STGFAMBUIVDXBT-UHFFFAOYSA-N 2 2 322.409 0.304 50 0 DCAALP Nc1nc(NCc2nnc3n2CCC3)cc([C@H]2C[C@@H]([NH3+])C2)[nH+]1 ZINC000243901834 416330473 /nfs/dbraw/zinc/33/04/73/416330473.db2.gz BEMVSNZRGYTVES-DTORHVGOSA-N 2 2 300.370 0.413 50 0 DCAALP CC(C)Oc1cc(N[C@H]2COC[C@@H]2[NH+]2CCCC2)nc(N)[nH+]1 ZINC000584903692 416516896 /nfs/dbraw/zinc/51/68/96/416516896.db2.gz SXRDFLJHQDBDPM-RYUDHWBXSA-N 2 2 307.398 1.121 50 0 DCAALP C[C@@H](CNC(=O)N1CC[NH+](C2CCOCC2)CC1)n1cc[nH+]c1 ZINC000534666146 334318895 /nfs/dbraw/zinc/31/88/95/334318895.db2.gz ABARPDKBHYQIQL-AWEZNQCLSA-N 2 2 321.425 0.950 50 0 DCAALP [NH3+]C[C@H]1CCN(C(=O)c2ccc(C[NH+]3CCOCC3)cc2)C1 ZINC000299739405 534692208 /nfs/dbraw/zinc/69/22/08/534692208.db2.gz OBGOPLDIICJIMW-OAHLLOKOSA-N 2 2 303.406 0.940 50 0 DCAALP Nc1nc(N2CCOCC2)cc(NC[C@H]2CC[N@@H+](C3CC3)C2)[nH+]1 ZINC000827587273 758869353 /nfs/dbraw/zinc/86/93/53/758869353.db2.gz YAQZKNFTWCGXHC-GFCCVEGCSA-N 2 2 318.425 0.792 50 0 DCAALP Nc1nc(N2CCOCC2)cc(NC[C@H]2CC[N@H+](C3CC3)C2)[nH+]1 ZINC000827587273 758869363 /nfs/dbraw/zinc/86/93/63/758869363.db2.gz YAQZKNFTWCGXHC-GFCCVEGCSA-N 2 2 318.425 0.792 50 0 DCAALP CCCn1cc[nH+]c1CN1CC[NH2+][C@@H](C(=O)N2CCCC2)C1 ZINC000072138764 191047598 /nfs/dbraw/zinc/04/75/98/191047598.db2.gz KRYMLXBKOLAFSJ-CQSZACIVSA-N 2 2 305.426 0.689 50 0 DCAALP O=C(C[C@H]1COCC[NH2+]1)N1CC[NH+](Cc2ccccn2)CC1 ZINC000072122369 191040375 /nfs/dbraw/zinc/04/03/75/191040375.db2.gz OUNGNZHYEFRUAP-HNNXBMFYSA-N 2 2 304.394 0.104 50 0 DCAALP Cc1nn(C)c(N2CCOCC2)c1C[NH2+]C[C@H]1CCC[N@@H+]1C ZINC000065478061 184352439 /nfs/dbraw/zinc/35/24/39/184352439.db2.gz HHCNLHXPHYTEKR-CQSZACIVSA-N 2 2 307.442 0.749 50 0 DCAALP Cc1nn(C)c(N2CCOCC2)c1C[NH2+]C[C@H]1CCC[N@H+]1C ZINC000065478061 184352440 /nfs/dbraw/zinc/35/24/40/184352440.db2.gz HHCNLHXPHYTEKR-CQSZACIVSA-N 2 2 307.442 0.749 50 0 DCAALP O=C(Cn1ccc([C@@H]2CCC[NH2+]C2)n1)N1CCn2c[nH+]cc2C1 ZINC000426421866 257250124 /nfs/dbraw/zinc/25/01/24/257250124.db2.gz MIVILHFZFPRNHC-CYBMUJFWSA-N 2 2 314.393 0.589 50 0 DCAALP COc1cc2c(cc1O)CC[N@H+](C[C@@H](O)C[NH2+]CCO)[C@@H]2C ZINC000001837058 395681302 /nfs/dbraw/zinc/68/13/02/395681302.db2.gz ORRQVCLFTXFXAG-YPMHNXCESA-N 2 2 310.394 0.263 50 0 biogenic DCAALP COc1cc2c(cc1O)CC[N@@H+](C[C@@H](O)C[NH2+]CCO)[C@@H]2C ZINC000001837058 395681303 /nfs/dbraw/zinc/68/13/03/395681303.db2.gz ORRQVCLFTXFXAG-YPMHNXCESA-N 2 2 310.394 0.263 50 0 biogenic DCAALP O=C(CC[NH+]1CCCC1)N1CC[N@H+](Cc2ccco2)C[C@@H](O)C1 ZINC000097674356 395759886 /nfs/dbraw/zinc/75/98/86/395759886.db2.gz MKABDGKHOQOCQI-OAHLLOKOSA-N 2 2 321.421 0.771 50 0 DCAALP O=C(CC[NH+]1CCCC1)N1CC[N@@H+](Cc2ccco2)C[C@@H](O)C1 ZINC000097674356 395759889 /nfs/dbraw/zinc/75/98/89/395759889.db2.gz MKABDGKHOQOCQI-OAHLLOKOSA-N 2 2 321.421 0.771 50 0 DCAALP CC(C)C[N@@H+]1CCO[C@H](CNC(=O)N[C@@H](C)Cn2cc[nH+]c2)C1 ZINC000048364937 395814258 /nfs/dbraw/zinc/81/42/58/395814258.db2.gz QYKLIZKZMGNNHW-LSDHHAIUSA-N 2 2 323.441 0.928 50 0 DCAALP CC(C)C[N@H+]1CCO[C@H](CNC(=O)N[C@@H](C)Cn2cc[nH+]c2)C1 ZINC000048364937 395814260 /nfs/dbraw/zinc/81/42/60/395814260.db2.gz QYKLIZKZMGNNHW-LSDHHAIUSA-N 2 2 323.441 0.928 50 0 DCAALP COCCOC1CCN(c2cc(C3CC([NH3+])C3)[nH+]c(N)n2)CC1 ZINC000223501588 395855644 /nfs/dbraw/zinc/85/56/44/395855644.db2.gz ZYWHBWKXZXAEAB-UHFFFAOYSA-N 2 2 321.425 0.895 50 0 DCAALP CC[N@@H+]1CCC[C@H]1CNc1cc(N2CCOCC2)[nH+]c(N)n1 ZINC000065374529 395992822 /nfs/dbraw/zinc/99/28/22/395992822.db2.gz HLZISVUIKOZJQZ-LBPRGKRZSA-N 2 2 306.414 0.792 50 0 DCAALP CC[N@H+]1CCC[C@H]1CNc1cc(N2CCOCC2)[nH+]c(N)n1 ZINC000065374529 395992826 /nfs/dbraw/zinc/99/28/26/395992826.db2.gz HLZISVUIKOZJQZ-LBPRGKRZSA-N 2 2 306.414 0.792 50 0 DCAALP C[N@@H+]1CC[C@@H](C(=O)N2CC[NH+](C[C@H](O)c3ccccc3)CC2)C1 ZINC000069737530 396088234 /nfs/dbraw/zinc/08/82/34/396088234.db2.gz BGQCNEMKLKBLDL-SJORKVTESA-N 2 2 317.433 0.816 50 0 DCAALP C[N@H+]1CC[C@@H](C(=O)N2CC[NH+](C[C@H](O)c3ccccc3)CC2)C1 ZINC000069737530 396088240 /nfs/dbraw/zinc/08/82/40/396088240.db2.gz BGQCNEMKLKBLDL-SJORKVTESA-N 2 2 317.433 0.816 50 0 DCAALP CN(C)C(=O)C[NH+]1CCN(CC[N@H+](C)Cc2ccccc2)CC1 ZINC000066534498 415359965 /nfs/dbraw/zinc/35/99/65/415359965.db2.gz BNKQCUYKCVDALE-UHFFFAOYSA-N 2 2 318.465 0.824 50 0 DCAALP CN(C)C(=O)C[NH+]1CCN(CC[N@@H+](C)Cc2ccccc2)CC1 ZINC000066534498 415359970 /nfs/dbraw/zinc/35/99/70/415359970.db2.gz BNKQCUYKCVDALE-UHFFFAOYSA-N 2 2 318.465 0.824 50 0 DCAALP CCc1[nH+]c(C)ccc1OCC(=O)N1C[C@H]([NH3+])C[C@H]1C(=O)NC ZINC000067676109 415378313 /nfs/dbraw/zinc/37/83/13/415378313.db2.gz KYYUUFRJBWABPX-YPMHNXCESA-N 2 2 320.393 0.005 50 0 DCAALP Cn1cc[nH+]c1CN1CCCN(C(=O)[C@@H]2CC[N@H+](C)C2)CC1 ZINC000075131352 415439568 /nfs/dbraw/zinc/43/95/68/415439568.db2.gz ZXCLYOOJDPGGBH-CQSZACIVSA-N 2 2 305.426 0.406 50 0 DCAALP Cn1cc[nH+]c1CN1CCCN(C(=O)[C@@H]2CC[N@@H+](C)C2)CC1 ZINC000075131352 415439575 /nfs/dbraw/zinc/43/95/75/415439575.db2.gz ZXCLYOOJDPGGBH-CQSZACIVSA-N 2 2 305.426 0.406 50 0 DCAALP Cn1ccnc1C[N@@H+]1CCCN(C(=O)[C@@H]2CC[NH+](C)C2)CC1 ZINC000075131352 415439580 /nfs/dbraw/zinc/43/95/80/415439580.db2.gz ZXCLYOOJDPGGBH-CQSZACIVSA-N 2 2 305.426 0.406 50 0 DCAALP Cn1ccnc1C[N@H+]1CCCN(C(=O)[C@@H]2CC[NH+](C)C2)CC1 ZINC000075131352 415439587 /nfs/dbraw/zinc/43/95/87/415439587.db2.gz ZXCLYOOJDPGGBH-CQSZACIVSA-N 2 2 305.426 0.406 50 0 DCAALP Cn1ccnc1C[NH+]1CCCN(C(=O)[C@@H]2CC[N@H+](C)C2)CC1 ZINC000075131352 415439592 /nfs/dbraw/zinc/43/95/92/415439592.db2.gz ZXCLYOOJDPGGBH-CQSZACIVSA-N 2 2 305.426 0.406 50 0 DCAALP Cn1ccnc1C[NH+]1CCCN(C(=O)[C@@H]2CC[N@@H+](C)C2)CC1 ZINC000075131352 415439596 /nfs/dbraw/zinc/43/95/96/415439596.db2.gz ZXCLYOOJDPGGBH-CQSZACIVSA-N 2 2 305.426 0.406 50 0 DCAALP Cn1cc[nH+]c1CC[N@@H+]1CC[C@@H](Nc2ncccn2)[C@H](O)C1 ZINC000299776364 416068367 /nfs/dbraw/zinc/06/83/67/416068367.db2.gz AOYSFJIKWKOYAJ-CHWSQXEVSA-N 2 2 302.382 0.300 50 0 DCAALP Cn1cc[nH+]c1CC[N@H+]1CC[C@@H](Nc2ncccn2)[C@H](O)C1 ZINC000299776364 416068370 /nfs/dbraw/zinc/06/83/70/416068370.db2.gz AOYSFJIKWKOYAJ-CHWSQXEVSA-N 2 2 302.382 0.300 50 0 DCAALP CCn1cc[nH+]c1CN1CC[N@@H+]([C@H]2CCN(C)C2=O)C[C@@H]1C ZINC000241465967 416330218 /nfs/dbraw/zinc/33/02/18/416330218.db2.gz NTOAFTNPEHEJRW-KBPBESRZSA-N 2 2 305.426 0.640 50 0 DCAALP CCn1cc[nH+]c1CN1CC[N@H+]([C@H]2CCN(C)C2=O)C[C@@H]1C ZINC000241465967 416330219 /nfs/dbraw/zinc/33/02/19/416330219.db2.gz NTOAFTNPEHEJRW-KBPBESRZSA-N 2 2 305.426 0.640 50 0 DCAALP Cc1ccc[nH+]c1N1CCC([NH+]2CCN(CCO)CC2)CC1 ZINC001506419086 1017262707 /nfs/dbraw/zinc/26/27/07/1017262707.db2.gz XENDCINIOOUQGJ-UHFFFAOYSA-N 2 2 304.438 0.969 50 0 DCAALP C[N@H+](CC(=O)NCc1cc2n(n1)CC[NH2+]C2)Cc1cccnc1 ZINC000082099531 192356651 /nfs/dbraw/zinc/35/66/51/192356651.db2.gz UELIFOSWUZQJTJ-UHFFFAOYSA-N 2 2 314.393 0.130 50 0 DCAALP C[N@@H+](CC(=O)NCc1cc2n(n1)CC[NH2+]C2)Cc1cccnc1 ZINC000082099531 192356653 /nfs/dbraw/zinc/35/66/53/192356653.db2.gz UELIFOSWUZQJTJ-UHFFFAOYSA-N 2 2 314.393 0.130 50 0 DCAALP C[NH2+]CCN1C(=O)CC[C@H]2CN(c3cc[nH+]c(C)n3)CC[C@H]21 ZINC000072474237 191177347 /nfs/dbraw/zinc/17/73/47/191177347.db2.gz CWGGWEJEFBRMLA-UONOGXRCSA-N 2 2 303.410 0.822 50 0 DCAALP CC[C@@H](C(=O)N1CC23C[NH+](C)CC2(C1)C[NH+](C)C3)n1cccn1 ZINC000091364723 193046652 /nfs/dbraw/zinc/04/66/52/193046652.db2.gz NUKKVPGFPHLYIJ-OOHWJJMZSA-N 2 2 317.437 0.540 50 0 DCAALP Cc1c[nH+]c(C)nc1N[C@H]1C[N@H+](C(CO)CO)C[C@@H]1C(C)C ZINC000091518606 193068100 /nfs/dbraw/zinc/06/81/00/193068100.db2.gz FWZAGJXZOPCKHZ-CABCVRRESA-N 2 2 308.426 0.815 50 0 DCAALP Cc1c[nH+]c(C)nc1N[C@H]1C[N@@H+](C(CO)CO)C[C@@H]1C(C)C ZINC000091518606 193068102 /nfs/dbraw/zinc/06/81/02/193068102.db2.gz FWZAGJXZOPCKHZ-CABCVRRESA-N 2 2 308.426 0.815 50 0 DCAALP CC(=O)NCCNC(=O)C[N@@H+]1CC[C@H](CNc2cccc[nH+]2)C1 ZINC000065593614 184370324 /nfs/dbraw/zinc/37/03/24/184370324.db2.gz AQGDKMWVHOTTBA-CQSZACIVSA-N 2 2 319.409 0.068 50 0 DCAALP CC(=O)NCCNC(=O)C[N@H+]1CC[C@H](CNc2cccc[nH+]2)C1 ZINC000065593614 184370325 /nfs/dbraw/zinc/37/03/25/184370325.db2.gz AQGDKMWVHOTTBA-CQSZACIVSA-N 2 2 319.409 0.068 50 0 DCAALP O=C(c1cccs1)N1CCC([N@@H+]2CC[NH2+]C[C@H](O)C2)CC1 ZINC000097515204 395758868 /nfs/dbraw/zinc/75/88/68/395758868.db2.gz GSBXLZXLWOUSLU-ZDUSSCGKSA-N 2 2 309.435 0.619 50 0 DCAALP O=C(c1cccs1)N1CCC([N@H+]2CC[NH2+]C[C@H](O)C2)CC1 ZINC000097515204 395758869 /nfs/dbraw/zinc/75/88/69/395758869.db2.gz GSBXLZXLWOUSLU-ZDUSSCGKSA-N 2 2 309.435 0.619 50 0 DCAALP O=C(C[N@H+]1CCC[C@H](O)C1)N1CC[NH+](Cc2ccco2)CC1 ZINC000051204682 395848257 /nfs/dbraw/zinc/84/82/57/395848257.db2.gz LDLKGGYPUZUMJR-AWEZNQCLSA-N 2 2 307.394 0.381 50 0 DCAALP O=C(C[N@@H+]1CCC[C@H](O)C1)N1CC[NH+](Cc2ccco2)CC1 ZINC000051204682 395848258 /nfs/dbraw/zinc/84/82/58/395848258.db2.gz LDLKGGYPUZUMJR-AWEZNQCLSA-N 2 2 307.394 0.381 50 0 DCAALP Cc1cc(C[C@H](C)NC(=O)C[N@H+](C)C2CC[NH+](C)CC2)[nH]n1 ZINC000220582160 395848774 /nfs/dbraw/zinc/84/87/74/395848774.db2.gz BXPZDCFMECBXKU-LBPRGKRZSA-N 2 2 307.442 0.791 50 0 DCAALP Cc1cc(C[C@H](C)NC(=O)C[N@@H+](C)C2CC[NH+](C)CC2)[nH]n1 ZINC000220582160 395848777 /nfs/dbraw/zinc/84/87/77/395848777.db2.gz BXPZDCFMECBXKU-LBPRGKRZSA-N 2 2 307.442 0.791 50 0 DCAALP Cc1[nH+]ccn1CC[N@@H+](C)Cc1nc2c(cnn2C)c(=O)[nH]1 ZINC000253536506 396030740 /nfs/dbraw/zinc/03/07/40/396030740.db2.gz HGUZYWWVIZLNQF-UHFFFAOYSA-N 2 2 301.354 0.706 50 0 DCAALP Cc1[nH+]ccn1CC[N@H+](C)Cc1nc2c(cnn2C)c(=O)[nH]1 ZINC000253536506 396030744 /nfs/dbraw/zinc/03/07/44/396030744.db2.gz HGUZYWWVIZLNQF-UHFFFAOYSA-N 2 2 301.354 0.706 50 0 DCAALP O=C(C[N@H+]1CCC[C@H](O)C1)N1CCN(c2cccc[nH+]2)CC1 ZINC000071874804 396120208 /nfs/dbraw/zinc/12/02/08/396120208.db2.gz JULSMHNYYGPZJM-AWEZNQCLSA-N 2 2 304.394 0.187 50 0 DCAALP O=C(C[N@@H+]1CCC[C@H](O)C1)N1CCN(c2cccc[nH+]2)CC1 ZINC000071874804 396120209 /nfs/dbraw/zinc/12/02/09/396120209.db2.gz JULSMHNYYGPZJM-AWEZNQCLSA-N 2 2 304.394 0.187 50 0 DCAALP O=C1C[C@@H]([NH2+]Cc2ccccn2)CN1CC[NH+]1CCOCC1 ZINC000178906923 396213730 /nfs/dbraw/zinc/21/37/30/396213730.db2.gz YXVMLGPQZPOJIN-OAHLLOKOSA-N 2 2 304.394 0.104 50 0 DCAALP Cn1c(C[NH+]2CCCC2)nnc1C1CCN(C(=O)C[NH3+])CC1 ZINC000077420316 396221880 /nfs/dbraw/zinc/22/18/80/396221880.db2.gz JHEPXPULQPWARA-UHFFFAOYSA-N 2 2 306.414 0.076 50 0 DCAALP C[N@H+](CC(N)=O)CC(=O)NC1CC[NH+](Cc2ccccc2)CC1 ZINC000046066335 415254566 /nfs/dbraw/zinc/25/45/66/415254566.db2.gz BJKVYIPIYUZCJW-UHFFFAOYSA-N 2 2 318.421 0.184 50 0 DCAALP C[N@@H+](CC(N)=O)CC(=O)NC1CC[NH+](Cc2ccccc2)CC1 ZINC000046066335 415254574 /nfs/dbraw/zinc/25/45/74/415254574.db2.gz BJKVYIPIYUZCJW-UHFFFAOYSA-N 2 2 318.421 0.184 50 0 DCAALP CC[N@@H+]1CCC[C@](O)(C[NH+]2CCN(c3cnccn3)CC2)C1 ZINC000046087863 415255849 /nfs/dbraw/zinc/25/58/49/415255849.db2.gz QWYCQIMYMCWPTJ-MRXNPFEDSA-N 2 2 305.426 0.445 50 0 DCAALP CC[N@H+]1CCC[C@](O)(C[NH+]2CCN(c3cnccn3)CC2)C1 ZINC000046087863 415255856 /nfs/dbraw/zinc/25/58/56/415255856.db2.gz QWYCQIMYMCWPTJ-MRXNPFEDSA-N 2 2 305.426 0.445 50 0 DCAALP Cc1c[nH]c(CCNC(=O)c2cn([C@H]3CC[C@@H]([NH3+])CC3)nn2)[nH+]1 ZINC000244734565 416330636 /nfs/dbraw/zinc/33/06/36/416330636.db2.gz NIBACSGVQVEREJ-TXEJJXNPSA-N 2 2 317.397 0.725 50 0 DCAALP C[NH+]1CCN([C@H]2C[N@H+](C/C=C/c3ccccc3)C[C@@H]2O)CC1 ZINC000215723462 545937781 /nfs/dbraw/zinc/93/77/81/545937781.db2.gz FPWYANOKFCUQAJ-ZGCXVMDJSA-N 2 2 301.434 0.992 50 0 DCAALP C[NH+]1CCN([C@H]2C[N@@H+](C/C=C/c3ccccc3)C[C@@H]2O)CC1 ZINC000215723462 545937784 /nfs/dbraw/zinc/93/77/84/545937784.db2.gz FPWYANOKFCUQAJ-ZGCXVMDJSA-N 2 2 301.434 0.992 50 0 DCAALP CC1(C)C[N@H+](CCNC(=O)C2=NO[C@@]3(C2)CCC[NH2+]C3)CCO1 ZINC000888096821 661175282 /nfs/dbraw/zinc/17/52/82/661175282.db2.gz RYZZJWUCRXFHJX-MRXNPFEDSA-N 2 2 324.425 0.112 50 0 DCAALP CC1(C)C[N@@H+](CCNC(=O)C2=NO[C@@]3(C2)CCC[NH2+]C3)CCO1 ZINC000888096821 661175283 /nfs/dbraw/zinc/17/52/83/661175283.db2.gz RYZZJWUCRXFHJX-MRXNPFEDSA-N 2 2 324.425 0.112 50 0 DCAALP Cn1cc(CCCNc2nc(N)[nH+]c3c2CC[NH2+]CC3)cn1 ZINC000072425097 191159468 /nfs/dbraw/zinc/15/94/68/191159468.db2.gz CLOAHBKPZCCJGW-UHFFFAOYSA-N 2 2 301.398 0.525 50 0 DCAALP Cc1[nH+]ccn1Cc1nnc(C2CC[NH+](CC(N)=O)CC2)n1C ZINC000091452467 193058210 /nfs/dbraw/zinc/05/82/10/193058210.db2.gz GYEKORDYSKJFDD-UHFFFAOYSA-N 2 2 317.397 0.033 50 0 DCAALP CC[N@H+](CCO)C[C@@H]1CN(c2nc[nH+]c(C)c2C)C[C@@H]1CO ZINC000091548181 193071351 /nfs/dbraw/zinc/07/13/51/193071351.db2.gz HIOSOIOYGSUCCF-HUUCEWRRSA-N 2 2 308.426 0.452 50 0 DCAALP CC[N@@H+](CCO)C[C@@H]1CN(c2nc[nH+]c(C)c2C)C[C@@H]1CO ZINC000091548181 193071352 /nfs/dbraw/zinc/07/13/52/193071352.db2.gz HIOSOIOYGSUCCF-HUUCEWRRSA-N 2 2 308.426 0.452 50 0 DCAALP C[C@@H]1C[N@H+](C[C@@H](O)Cn2cccn2)CCN1Cc1[nH+]ccn1C ZINC000106666992 194242170 /nfs/dbraw/zinc/24/21/70/194242170.db2.gz MKYCNWYWZDMQHZ-HUUCEWRRSA-N 2 2 318.425 0.184 50 0 DCAALP C[C@@H]1C[N@@H+](C[C@@H](O)Cn2cccn2)CCN1Cc1[nH+]ccn1C ZINC000106666992 194242173 /nfs/dbraw/zinc/24/21/73/194242173.db2.gz MKYCNWYWZDMQHZ-HUUCEWRRSA-N 2 2 318.425 0.184 50 0 DCAALP Cc1c[nH]c(CNC(=O)N2C[C@H](O)[C@@H]([NH+]3CCCCC3)C2)[nH+]1 ZINC000426503594 257248560 /nfs/dbraw/zinc/24/85/60/257248560.db2.gz RXEWMHQLSQSJGJ-STQMWFEESA-N 2 2 307.398 0.459 50 0 DCAALP CCc1[nH+]c2ccccc2n1CCC(=O)N[C@@H]1C[NH2+]C[C@H]1O ZINC000426473378 257250130 /nfs/dbraw/zinc/25/01/30/257250130.db2.gz DVNZOZPCZYJZNZ-TZMCWYRMSA-N 2 2 302.378 0.438 50 0 DCAALP C[N@@H+]1CCC[C@@H]1CC[NH+]1CCN(c2ccc3nncn3n2)CC1 ZINC000089375360 395710351 /nfs/dbraw/zinc/71/03/51/395710351.db2.gz DKRWQWJVGZCSCS-CQSZACIVSA-N 2 2 315.425 0.731 50 0 DCAALP C[N@H+]1CCC[C@@H]1CC[NH+]1CCN(c2ccc3nncn3n2)CC1 ZINC000089375360 395710353 /nfs/dbraw/zinc/71/03/53/395710353.db2.gz DKRWQWJVGZCSCS-CQSZACIVSA-N 2 2 315.425 0.731 50 0 DCAALP C[NH+]1CCC([N@@H+]2CCN(Cc3ccon3)C[C@H]2CCO)CC1 ZINC000104296001 395778507 /nfs/dbraw/zinc/77/85/07/395778507.db2.gz BOJORUFSFGQMCA-MRXNPFEDSA-N 2 2 308.426 0.637 50 0 DCAALP C[NH+]1CCC([N@H+]2CCN(Cc3ccon3)C[C@H]2CCO)CC1 ZINC000104296001 395778510 /nfs/dbraw/zinc/77/85/10/395778510.db2.gz BOJORUFSFGQMCA-MRXNPFEDSA-N 2 2 308.426 0.637 50 0 DCAALP O=C(C[N@H+]1CCC[C@@H](O)C1)N1CC[NH+](Cc2ccccc2)CC1 ZINC000052875716 395873058 /nfs/dbraw/zinc/87/30/58/395873058.db2.gz DLRFNRDXICNGRK-QGZVFWFLSA-N 2 2 317.433 0.788 50 0 DCAALP O=C(C[N@@H+]1CCC[C@@H](O)C1)N1CC[NH+](Cc2ccccc2)CC1 ZINC000052875716 395873060 /nfs/dbraw/zinc/87/30/60/395873060.db2.gz DLRFNRDXICNGRK-QGZVFWFLSA-N 2 2 317.433 0.788 50 0 DCAALP CCn1c[nH+]cc1CNC(=O)c1cn(C[C@H]2CCC[NH2+]C2)nn1 ZINC000067909946 396039147 /nfs/dbraw/zinc/03/91/47/396039147.db2.gz KGFWKZXGMSSHGE-LBPRGKRZSA-N 2 2 317.397 0.424 50 0 DCAALP C[C@H](O)C[NH+]1CCC(C[N@H+](C)Cc2nnnn2C2CC2)CC1 ZINC000069658993 396086393 /nfs/dbraw/zinc/08/63/93/396086393.db2.gz XNLYFDYRCDQQBM-LBPRGKRZSA-N 2 2 308.430 0.533 50 0 DCAALP C[C@H](O)C[NH+]1CCC(C[N@@H+](C)Cc2nnnn2C2CC2)CC1 ZINC000069658993 396086394 /nfs/dbraw/zinc/08/63/94/396086394.db2.gz XNLYFDYRCDQQBM-LBPRGKRZSA-N 2 2 308.430 0.533 50 0 DCAALP COc1cccc(C(=O)N[C@@H]2C[N@H+](C)C[C@H]2C[NH+](C)C)c1OC ZINC000169790613 396093391 /nfs/dbraw/zinc/09/33/91/396093391.db2.gz IGXKKTGNSVBQCI-TZMCWYRMSA-N 2 2 321.421 0.925 50 0 DCAALP COc1cccc(C(=O)N[C@@H]2C[N@@H+](C)C[C@H]2C[NH+](C)C)c1OC ZINC000169790613 396093393 /nfs/dbraw/zinc/09/33/93/396093393.db2.gz IGXKKTGNSVBQCI-TZMCWYRMSA-N 2 2 321.421 0.925 50 0 DCAALP O[C@@]1(C[NH+]2CCN(c3ccc(Cl)cn3)CC2)CCC[NH2+]C1 ZINC000077287822 396217165 /nfs/dbraw/zinc/21/71/65/396217165.db2.gz BICOEKHLXBGCGM-HNNXBMFYSA-N 2 2 310.829 0.972 50 0 DCAALP CCC[NH+]1CCN(c2cc(N3CCN(C)C(=O)C3)[nH+]cn2)CC1 ZINC000185883536 396336690 /nfs/dbraw/zinc/33/66/90/396336690.db2.gz ZJPMJTVFRUQXOT-UHFFFAOYSA-N 2 2 318.425 0.287 50 0 DCAALP C[N@@H+]1CCC[C@@H]1C(=O)N1CCN(c2nc[nH+]c(N)c2Cl)CC1 ZINC000240412666 416330052 /nfs/dbraw/zinc/33/00/52/416330052.db2.gz FNQLGEJUVWHOEM-SNVBAGLBSA-N 2 2 324.816 0.455 50 0 DCAALP C[N@H+]1CCC[C@@H]1C(=O)N1CCN(c2nc[nH+]c(N)c2Cl)CC1 ZINC000240412666 416330053 /nfs/dbraw/zinc/33/00/53/416330053.db2.gz FNQLGEJUVWHOEM-SNVBAGLBSA-N 2 2 324.816 0.455 50 0 DCAALP COc1ccc(C[NH+]2CCN(C(=O)C3([NH3+])CC3)CC2)cc1F ZINC000237298412 524030415 /nfs/dbraw/zinc/03/04/15/524030415.db2.gz CALJIKVURRWMFM-UHFFFAOYSA-N 2 2 307.369 0.970 50 0 DCAALP CCO[C@H]1C[N@H+](C)C[C@@H]1NC(=O)C[NH+](C)Cc1cccnc1 ZINC000670443509 547093511 /nfs/dbraw/zinc/09/35/11/547093511.db2.gz PGTJCZYYURHGSI-GJZGRUSLSA-N 2 2 306.410 0.349 50 0 DCAALP CCO[C@H]1C[N@@H+](C)C[C@@H]1NC(=O)C[NH+](C)Cc1cccnc1 ZINC000670443509 547093513 /nfs/dbraw/zinc/09/35/13/547093513.db2.gz PGTJCZYYURHGSI-GJZGRUSLSA-N 2 2 306.410 0.349 50 0 DCAALP CCO[C@H]1C[NH+](C)C[C@@H]1NC(=O)C[N@H+](C)Cc1cccnc1 ZINC000670443509 547093516 /nfs/dbraw/zinc/09/35/16/547093516.db2.gz PGTJCZYYURHGSI-GJZGRUSLSA-N 2 2 306.410 0.349 50 0 DCAALP CCO[C@H]1C[NH+](C)C[C@@H]1NC(=O)C[N@@H+](C)Cc1cccnc1 ZINC000670443509 547093520 /nfs/dbraw/zinc/09/35/20/547093520.db2.gz PGTJCZYYURHGSI-GJZGRUSLSA-N 2 2 306.410 0.349 50 0 DCAALP C[C@H](C(=O)N1CCC(O)(C[NH+]2CCCC2)CC1)n1cc[nH+]c1 ZINC000426409473 661579647 /nfs/dbraw/zinc/57/96/47/661579647.db2.gz RPDWQMZIAJXXRW-CQSZACIVSA-N 2 2 306.410 0.893 50 0 DCAALP CN(C)S(=O)(=O)N1CCC[C@H]([N@H+](C)CCC[NH+](C)C)C1 ZINC000015076255 685049547 /nfs/dbraw/zinc/04/95/47/685049547.db2.gz YLPGCYBYHVGSJG-ZDUSSCGKSA-N 2 2 306.476 0.141 50 0 DCAALP CN(C)S(=O)(=O)N1CCC[C@H]([N@@H+](C)CCC[NH+](C)C)C1 ZINC000015076255 685049554 /nfs/dbraw/zinc/04/95/54/685049554.db2.gz YLPGCYBYHVGSJG-ZDUSSCGKSA-N 2 2 306.476 0.141 50 0 DCAALP C[C@](O)(C[N@@H+]1CCC[C@H](N2CC[NH2+]CC2=O)C1)C(F)(F)F ZINC000952877367 768942417 /nfs/dbraw/zinc/94/24/17/768942417.db2.gz OZAUOBKIZXCOFS-JQWIXIFHSA-N 2 2 309.332 0.196 50 0 DCAALP C[C@](O)(C[N@H+]1CCC[C@H](N2CC[NH2+]CC2=O)C1)C(F)(F)F ZINC000952877367 768942421 /nfs/dbraw/zinc/94/24/21/768942421.db2.gz OZAUOBKIZXCOFS-JQWIXIFHSA-N 2 2 309.332 0.196 50 0 DCAALP COCC[N@@H+]1CC[C@@H](CN(C)c2cc3nncn3c(N)[nH+]2)C1 ZINC001506402075 1017256153 /nfs/dbraw/zinc/25/61/53/1017256153.db2.gz IHPRRADKISUIIQ-NSHDSACASA-N 2 2 305.386 0.111 50 0 DCAALP COCC[N@H+]1CC[C@@H](CN(C)c2cc3nncn3c(N)[nH+]2)C1 ZINC001506402075 1017256164 /nfs/dbraw/zinc/25/61/64/1017256164.db2.gz IHPRRADKISUIIQ-NSHDSACASA-N 2 2 305.386 0.111 50 0 DCAALP O=C(C[NH+]1CCN(c2cc[nH+]cc2)CC1)NCc1cccnc1 ZINC000095415788 185359077 /nfs/dbraw/zinc/35/90/77/185359077.db2.gz NOLYMACDYMYESE-UHFFFAOYSA-N 2 2 311.389 0.915 50 0 DCAALP c1c(C[N@@H+]2CCCN(c3ncccn3)CC2)nn2c1C[NH2+]CC2 ZINC000072129045 191042922 /nfs/dbraw/zinc/04/29/22/191042922.db2.gz ITFBPBHFGWXXRT-UHFFFAOYSA-N 2 2 313.409 0.489 50 0 DCAALP c1c(C[N@H+]2CCCN(c3ncccn3)CC2)nn2c1C[NH2+]CC2 ZINC000072129045 191042925 /nfs/dbraw/zinc/04/29/25/191042925.db2.gz ITFBPBHFGWXXRT-UHFFFAOYSA-N 2 2 313.409 0.489 50 0 DCAALP Cn1cnc(C(=O)NC2CC[NH+](C3CC[NH+](C)CC3)CC2)c1 ZINC000179223109 199001232 /nfs/dbraw/zinc/00/12/32/199001232.db2.gz XAQKKAPMCJPXIO-UHFFFAOYSA-N 2 2 305.426 0.709 50 0 DCAALP O=C(NCCc1c[nH+]c2ccccn12)c1cc2n(n1)CC[NH2+]C2 ZINC000065380801 184331767 /nfs/dbraw/zinc/33/17/67/184331767.db2.gz SOFVSCXJZHTBQF-UHFFFAOYSA-N 2 2 310.361 0.607 50 0 DCAALP Cc1noc(C)c1C[NH+]1CCN(C(=O)[C@]2(C)CC[NH2+]C2)CC1 ZINC000237607201 257238521 /nfs/dbraw/zinc/23/85/21/257238521.db2.gz IKCBNMPTYBNXLE-MRXNPFEDSA-N 2 2 306.410 0.935 50 0 DCAALP CC[N@@H+]1CCC[C@@H]1CNC(=O)Cn1nnnc1C[NH+](C)C(C)C ZINC000012458261 395687807 /nfs/dbraw/zinc/68/78/07/395687807.db2.gz GXUJNDIBUPQDQD-CYBMUJFWSA-N 2 2 323.445 0.114 50 0 DCAALP CC[N@H+]1CCC[C@@H]1CNC(=O)Cn1nnnc1C[NH+](C)C(C)C ZINC000012458261 395687808 /nfs/dbraw/zinc/68/78/08/395687808.db2.gz GXUJNDIBUPQDQD-CYBMUJFWSA-N 2 2 323.445 0.114 50 0 DCAALP CC[NH+]1CCC[C@@H]1CNC(=O)Cn1nnnc1C[N@H+](C)C(C)C ZINC000012458261 395687809 /nfs/dbraw/zinc/68/78/09/395687809.db2.gz GXUJNDIBUPQDQD-CYBMUJFWSA-N 2 2 323.445 0.114 50 0 DCAALP CC[NH+]1CCC[C@@H]1CNC(=O)Cn1nnnc1C[N@@H+](C)C(C)C ZINC000012458261 395687810 /nfs/dbraw/zinc/68/78/10/395687810.db2.gz GXUJNDIBUPQDQD-CYBMUJFWSA-N 2 2 323.445 0.114 50 0 DCAALP C[C@H](CNC(=O)N1CC[C@@H](C[NH+](C)C)C1)[N@@H+]1CCOC[C@@H]1C ZINC000195570422 395831710 /nfs/dbraw/zinc/83/17/10/395831710.db2.gz HNWKSRUFXALGBP-ILXRZTDVSA-N 2 2 312.458 0.689 50 0 DCAALP C[C@H](CNC(=O)N1CC[C@@H](C[NH+](C)C)C1)[N@H+]1CCOC[C@@H]1C ZINC000195570422 395831711 /nfs/dbraw/zinc/83/17/11/395831711.db2.gz HNWKSRUFXALGBP-ILXRZTDVSA-N 2 2 312.458 0.689 50 0 DCAALP CC[NH+]1CCN(C(=O)c2nn(CC3CC3)c3c2C[NH2+]CC3)CC1 ZINC000257185616 396034427 /nfs/dbraw/zinc/03/44/27/396034427.db2.gz JRIGESMXFWFIKQ-UHFFFAOYSA-N 2 2 317.437 0.717 50 0 DCAALP C[C@@H]1CC[N@H+](CCCNS(C)(=O)=O)C[C@H]1n1cc[nH+]c1 ZINC000252486315 396021034 /nfs/dbraw/zinc/02/10/34/396021034.db2.gz IHGDPHGCUMHUCB-CHWSQXEVSA-N 2 2 300.428 0.705 50 0 DCAALP C[C@@H]1CC[N@@H+](CCCNS(C)(=O)=O)C[C@H]1n1cc[nH+]c1 ZINC000252486315 396021037 /nfs/dbraw/zinc/02/10/37/396021037.db2.gz IHGDPHGCUMHUCB-CHWSQXEVSA-N 2 2 300.428 0.705 50 0 DCAALP CCc1[nH+]c2ccccc2n1CC(=O)NC[C@@H]1C[NH2+]C[C@H]1O ZINC000262327696 396124760 /nfs/dbraw/zinc/12/47/60/396124760.db2.gz RXUQMAOERINTAX-SMDDNHRTSA-N 2 2 302.378 0.295 50 0 DCAALP O=C1C[C@H]([NH2+][C@H]2CCCOCC2)CN1CC[NH+]1CCOCC1 ZINC000329137411 396840076 /nfs/dbraw/zinc/84/00/76/396840076.db2.gz DGZCHSBGMIXNAM-GJZGRUSLSA-N 2 2 311.426 0.078 50 0 DCAALP CCc1[nH+]ccn1CCCNC(=O)[C@H]1[NH2+]CCc2nc[nH]c21 ZINC000534587342 334292577 /nfs/dbraw/zinc/29/25/77/334292577.db2.gz RMDDCBIHGGYRKV-AWEZNQCLSA-N 2 2 302.382 0.562 50 0 DCAALP CN(CCN1CCCCC1=O)c1cc(C2CC([NH3+])C2)[nH+]c(N)n1 ZINC000222758131 545942872 /nfs/dbraw/zinc/94/28/72/545942872.db2.gz BHLPIXADQWVTQN-UHFFFAOYSA-N 2 2 318.425 0.712 50 0 DCAALP CCC(=O)NCc1cc2n(n1)CC[N@H+](CCc1[nH+]ccn1C)C2 ZINC000426510582 661606517 /nfs/dbraw/zinc/60/65/17/661606517.db2.gz DOEQXPQFQLYJKK-UHFFFAOYSA-N 2 2 316.409 0.701 50 0 DCAALP CCC(=O)NCc1cc2n(n1)CC[N@@H+](CCc1[nH+]ccn1C)C2 ZINC000426510582 661606520 /nfs/dbraw/zinc/60/65/20/661606520.db2.gz DOEQXPQFQLYJKK-UHFFFAOYSA-N 2 2 316.409 0.701 50 0 DCAALP CC[N@@H+]1CCC[C@H]1C(=O)NCC1(CN2CC[NH+](C)CC2)CC1 ZINC000823112191 758223395 /nfs/dbraw/zinc/22/33/95/758223395.db2.gz PEMUXUQAVXCOKC-HNNXBMFYSA-N 2 2 308.470 0.615 50 0 DCAALP CC[N@H+]1CCC[C@H]1C(=O)NCC1(CN2CC[NH+](C)CC2)CC1 ZINC000823112191 758223403 /nfs/dbraw/zinc/22/34/03/758223403.db2.gz PEMUXUQAVXCOKC-HNNXBMFYSA-N 2 2 308.470 0.615 50 0 DCAALP CC(=O)NCc1ccc(N2CC[C@@]3(O)CC[NH2+]C[C@H]3C2)[nH+]c1 ZINC000095392034 185351858 /nfs/dbraw/zinc/35/18/58/185351858.db2.gz YQLIVTBVNVMETO-HOCLYGCPSA-N 2 2 304.394 0.268 50 0 DCAALP C[NH+]1CCN(C(=O)CC[NH+]2CCN(c3nccs3)CC2)CC1 ZINC000328595762 530067101 /nfs/dbraw/zinc/06/71/01/530067101.db2.gz DSUHGFPELLSZHZ-UHFFFAOYSA-N 2 2 323.466 0.429 50 0 DCAALP C[NH+](C)C[C@]1(O)CCN(c2[nH+]c3c(cc2C(N)=O)CCC3)C1 ZINC000072422656 191158233 /nfs/dbraw/zinc/15/82/33/191158233.db2.gz CKZGZMVEWHJLKZ-MRXNPFEDSA-N 2 2 304.394 0.172 50 0 DCAALP Cc1nc(-n2cccn2)cc(N2CCC[C@](O)(C[NH+](C)C)C2)[nH+]1 ZINC000072477988 191179077 /nfs/dbraw/zinc/17/90/77/191179077.db2.gz FBXBIXXDJXRDJJ-INIZCTEOSA-N 2 2 316.409 0.864 50 0 DCAALP C[NH+](C)[C@@H]1C[C@@H](CO)N(C(=O)C[N@H+](C)Cc2cccnc2)C1 ZINC000065404277 184337816 /nfs/dbraw/zinc/33/78/16/184337816.db2.gz CWDSFFSAYHHPSL-CABCVRRESA-N 2 2 306.410 0.037 50 0 DCAALP C[NH+](C)[C@@H]1C[C@@H](CO)N(C(=O)C[N@@H+](C)Cc2cccnc2)C1 ZINC000065404277 184337818 /nfs/dbraw/zinc/33/78/18/184337818.db2.gz CWDSFFSAYHHPSL-CABCVRRESA-N 2 2 306.410 0.037 50 0 DCAALP C[NH+](C)C1(CNC(=O)C2(Cn3cc[nH+]c3)CC2)CCOCC1 ZINC000426604206 257246018 /nfs/dbraw/zinc/24/60/18/257246018.db2.gz BLDPJSDDSIRLFZ-UHFFFAOYSA-N 2 2 306.410 0.890 50 0 DCAALP C[C@@H]1C[N@@H+](C[C@@H](O)CN2CCc3c([nH+]cn3C)C2)C[C@H](C)O1 ZINC000106666421 395783273 /nfs/dbraw/zinc/78/32/73/395783273.db2.gz HKACZSQHNXZJHZ-MJBXVCDLSA-N 2 2 308.426 0.248 50 0 DCAALP C[C@@H]1C[N@H+](C[C@@H](O)CN2CCc3c([nH+]cn3C)C2)C[C@H](C)O1 ZINC000106666421 395783276 /nfs/dbraw/zinc/78/32/76/395783276.db2.gz HKACZSQHNXZJHZ-MJBXVCDLSA-N 2 2 308.426 0.248 50 0 DCAALP Cc1cc(N2CCN(Cc3[nH+]ccn3C)[C@@H](C)C2)nc(N)[nH+]1 ZINC000229335780 395873790 /nfs/dbraw/zinc/87/37/90/395873790.db2.gz NFLBMHVADUPAKG-LBPRGKRZSA-N 2 2 301.398 0.811 50 0 DCAALP C[C@H](C(=O)N1CC[NH+](C[C@H](O)C(C)(C)C)CC1)n1cc[nH+]c1 ZINC000069770359 396089279 /nfs/dbraw/zinc/08/92/79/396089279.db2.gz BHIJCXRBSFKNMR-KGLIPLIRSA-N 2 2 308.426 0.995 50 0 DCAALP C[C@H](C(=O)N[C@@H]1CC[NH+](Cc2ccccc2)C1)[N@H+](C)CC(N)=O ZINC000071822575 396117279 /nfs/dbraw/zinc/11/72/79/396117279.db2.gz VYNQDDWHCUUPPU-UKRRQHHQSA-N 2 2 318.421 0.183 50 0 DCAALP C[C@H](C(=O)N[C@@H]1CC[NH+](Cc2ccccc2)C1)[N@@H+](C)CC(N)=O ZINC000071822575 396117282 /nfs/dbraw/zinc/11/72/82/396117282.db2.gz VYNQDDWHCUUPPU-UKRRQHHQSA-N 2 2 318.421 0.183 50 0 DCAALP C[C@H](C(=O)N[C@@H]1CC[N@H+](Cc2ccccc2)C1)[NH+](C)CC(N)=O ZINC000071822575 396117284 /nfs/dbraw/zinc/11/72/84/396117284.db2.gz VYNQDDWHCUUPPU-UKRRQHHQSA-N 2 2 318.421 0.183 50 0 DCAALP C[C@H](C(=O)N[C@@H]1CC[N@@H+](Cc2ccccc2)C1)[NH+](C)CC(N)=O ZINC000071822575 396117286 /nfs/dbraw/zinc/11/72/86/396117286.db2.gz VYNQDDWHCUUPPU-UKRRQHHQSA-N 2 2 318.421 0.183 50 0 DCAALP COCC[NH+]1CCC([NH2+]Cc2c(C)nn(C)c2N(C)C)CC1 ZINC000058434392 415341491 /nfs/dbraw/zinc/34/14/91/415341491.db2.gz CTRGRZQQFZJQGW-UHFFFAOYSA-N 2 2 309.458 0.995 50 0 DCAALP C[C@@H](CCC(=O)NCc1ccc[nH+]c1N)[NH+]1CCN(C)CC1 ZINC000244724384 416330936 /nfs/dbraw/zinc/33/09/36/416330936.db2.gz MSWAMPLJGFGHET-ZDUSSCGKSA-N 2 2 305.426 0.696 50 0 DCAALP C[N@@H+](CCO)Cc1cccc(OC[C@@H](O)C[NH+]2CCOCC2)c1 ZINC000011873582 666252575 /nfs/dbraw/zinc/25/25/75/666252575.db2.gz ZPNAFRYPCILPKU-INIZCTEOSA-N 2 2 324.421 0.183 50 0 DCAALP Cc1c[nH+]ccc1NCCNC(=O)C[N@@H+](C)Cc1ccncc1 ZINC000827825684 758887346 /nfs/dbraw/zinc/88/73/46/758887346.db2.gz BVJFAEGJPNIQCE-UHFFFAOYSA-N 2 2 313.405 0.867 50 0 DCAALP Cc1c[nH+]ccc1NCCNC(=O)C[N@H+](C)Cc1ccncc1 ZINC000827825684 758887354 /nfs/dbraw/zinc/88/73/54/758887354.db2.gz BVJFAEGJPNIQCE-UHFFFAOYSA-N 2 2 313.405 0.867 50 0 DCAALP CC(C)Oc1cc(NCC[N@@H+]2CCC[C@H](CO)C2)nc(N)[nH+]1 ZINC000828711077 759073573 /nfs/dbraw/zinc/07/35/73/759073573.db2.gz BMNDIDXFFNGNEM-LBPRGKRZSA-N 2 2 309.414 0.962 50 0 DCAALP CC(C)Oc1cc(NCC[N@H+]2CCC[C@H](CO)C2)nc(N)[nH+]1 ZINC000828711077 759073583 /nfs/dbraw/zinc/07/35/83/759073583.db2.gz BMNDIDXFFNGNEM-LBPRGKRZSA-N 2 2 309.414 0.962 50 0 DCAALP CC(C)C[N@@H+]1CCNC(=O)[C@@H]1CC(=O)N(C)Cc1[nH]cc[nH+]1 ZINC000072158297 191061575 /nfs/dbraw/zinc/06/15/75/191061575.db2.gz UTCSYZOBWPXFDD-LBPRGKRZSA-N 2 2 307.398 0.215 50 0 DCAALP CC(C)C[N@H+]1CCNC(=O)[C@@H]1CC(=O)N(C)Cc1[nH]cc[nH+]1 ZINC000072158297 191061577 /nfs/dbraw/zinc/06/15/77/191061577.db2.gz UTCSYZOBWPXFDD-LBPRGKRZSA-N 2 2 307.398 0.215 50 0 DCAALP O=C(C[C@H]1COCC[NH2+]1)N1CCC(Nc2cccc[nH+]2)CC1 ZINC000072161581 191062518 /nfs/dbraw/zinc/06/25/18/191062518.db2.gz RXSNAKUBBWWWKQ-AWEZNQCLSA-N 2 2 304.394 0.863 50 0 DCAALP C[N@H+](CCN1CCCCC1=O)Cc1cc2n(n1)CCC[NH2+]C2 ZINC000072169695 191068434 /nfs/dbraw/zinc/06/84/34/191068434.db2.gz OXJQULPISXHWGY-UHFFFAOYSA-N 2 2 305.426 0.821 50 0 DCAALP C[N@@H+](CCN1CCCCC1=O)Cc1cc2n(n1)CCC[NH2+]C2 ZINC000072169695 191068437 /nfs/dbraw/zinc/06/84/37/191068437.db2.gz OXJQULPISXHWGY-UHFFFAOYSA-N 2 2 305.426 0.821 50 0 DCAALP Cc1ccc(NCCCNC(=O)[C@H]2[NH2+]CCc3nc[nH]c32)[nH+]c1 ZINC000072411203 191154599 /nfs/dbraw/zinc/15/45/99/191154599.db2.gz OXBJYMDYYRDAAB-HNNXBMFYSA-N 2 2 314.393 0.918 50 0 DCAALP O=C(CCc1cc2n(n1)CC[NH2+]C2)N1CCCn2c[nH+]cc2C1 ZINC000072426847 191161658 /nfs/dbraw/zinc/16/16/58/191161658.db2.gz IFOREDRBMDUQJI-UHFFFAOYSA-N 2 2 314.393 0.548 50 0 DCAALP CCOC(=O)C1=C(O)NC(N2CC[NH+](CC)CC2)=[NH+][C@H]1C(C)C ZINC000033350741 395717052 /nfs/dbraw/zinc/71/70/52/395717052.db2.gz JNCVFDFYSNHOTQ-STQMWFEESA-N 2 2 324.425 0.314 50 0 DCAALP CCOC(=O)C1=C(O)[NH+]=C(N2CC[NH+](CC)CC2)N[C@H]1C(C)C ZINC000033350741 395717054 /nfs/dbraw/zinc/71/70/54/395717054.db2.gz JNCVFDFYSNHOTQ-STQMWFEESA-N 2 2 324.425 0.314 50 0 DCAALP O=c1[nH]c2ccccc2n1C1CC[NH+](C[C@]2(O)CC[NH2+]C2)CC1 ZINC000072430585 296525462 /nfs/dbraw/zinc/52/54/62/296525462.db2.gz WUDVLQGDXUIFNP-KRWDZBQOSA-N 2 2 316.405 0.691 50 0 DCAALP Cc1cc(N2CC[NH+](CC(=O)N3CCCCC3)CC2)nc(N)[nH+]1 ZINC000054104328 395893889 /nfs/dbraw/zinc/89/38/89/395893889.db2.gz TUZSYUPAYIQCKQ-UHFFFAOYSA-N 2 2 318.425 0.502 50 0 DCAALP CN(Cc1[nH+]ccn1C)c1nc(N2CCC[C@H](O)C2)cc[nH+]1 ZINC000065498074 395994095 /nfs/dbraw/zinc/99/40/95/395994095.db2.gz GGQPIBUIDBKLLR-LBPRGKRZSA-N 2 2 302.382 0.808 50 0 DCAALP C[C@H]1C[N@H+](C[C@H](O)Cn2cccn2)CCN1Cc1[nH+]ccn1C ZINC000069455102 396078681 /nfs/dbraw/zinc/07/86/81/396078681.db2.gz MKYCNWYWZDMQHZ-GJZGRUSLSA-N 2 2 318.425 0.184 50 0 DCAALP C[C@H]1C[N@@H+](C[C@H](O)Cn2cccn2)CCN1Cc1[nH+]ccn1C ZINC000069455102 396078683 /nfs/dbraw/zinc/07/86/83/396078683.db2.gz MKYCNWYWZDMQHZ-GJZGRUSLSA-N 2 2 318.425 0.184 50 0 DCAALP Cn1cc[nH+]c1CN1C[C@@H](F)C[C@H]1C[NH2+]Cc1cnnn1C ZINC000330031248 396853031 /nfs/dbraw/zinc/85/30/31/396853031.db2.gz SWWCFCPHBQGFEJ-RYUDHWBXSA-N 2 2 307.377 0.251 50 0 DCAALP CC[C@](C)(CNC(=O)NCCn1cc[nH+]c1)[NH+]1CCOCC1 ZINC000048286944 415286972 /nfs/dbraw/zinc/28/69/72/415286972.db2.gz LNJRRDDRDOZGAP-OAHLLOKOSA-N 2 2 309.414 0.683 50 0 DCAALP Cc1cc(N[C@@H]2CC[N@H+](Cc3cscn3)C[C@H]2O)nc(N)[nH+]1 ZINC000426589002 416779274 /nfs/dbraw/zinc/77/92/74/416779274.db2.gz LUTYNLMHCOCGBJ-VXGBXAGGSA-N 2 2 320.422 0.293 50 0 DCAALP Cc1cc(N[C@@H]2CC[N@@H+](Cc3cscn3)C[C@H]2O)nc(N)[nH+]1 ZINC000426589002 416779278 /nfs/dbraw/zinc/77/92/78/416779278.db2.gz LUTYNLMHCOCGBJ-VXGBXAGGSA-N 2 2 320.422 0.293 50 0 DCAALP Cn1cc[nH+]c1CN1CCN(C(=O)[C@@H]2CCCCC[N@@H+]2C)CC1 ZINC000091254676 279373996 /nfs/dbraw/zinc/37/39/96/279373996.db2.gz WYYLKYFIOPNCRT-HNNXBMFYSA-N 2 2 319.453 0.939 50 0 DCAALP Cn1cc[nH+]c1CN1CCN(C(=O)[C@@H]2CCCCC[N@H+]2C)CC1 ZINC000091254676 279373998 /nfs/dbraw/zinc/37/39/98/279373998.db2.gz WYYLKYFIOPNCRT-HNNXBMFYSA-N 2 2 319.453 0.939 50 0 DCAALP CN1CC2(CC[NH+](Cc3cc4n(n3)CCC[NH2+]C4)CC2)OC1=O ZINC000072157445 191061437 /nfs/dbraw/zinc/06/14/37/191061437.db2.gz IMMZQDZGRFUFIB-UHFFFAOYSA-N 2 2 319.409 0.793 50 0 DCAALP C[C@@H](C[NH+]1CCOCC1)Nc1cc(N2CCC[C@@H]2CO)[nH+]cn1 ZINC000072276125 191097727 /nfs/dbraw/zinc/09/77/27/191097727.db2.gz KTKPXCQEOHSRHC-UONOGXRCSA-N 2 2 321.425 0.570 50 0 DCAALP C[C@H](Cn1cc[nH+]c1)NC(=O)NC[C@@H](O)C[NH+]1CCCCC1 ZINC000065452691 184346541 /nfs/dbraw/zinc/34/65/41/184346541.db2.gz MUPUTXDNOYWARH-ZIAGYGMSSA-N 2 2 309.414 0.418 50 0 DCAALP CC(=O)N1CC[NH+](CC2=CC[N@H+](CC(=O)NC3CC3)CC2)CC1 ZINC000065465382 184350050 /nfs/dbraw/zinc/35/00/50/184350050.db2.gz VDKLMAUESLQLPT-UHFFFAOYSA-N 2 2 320.437 0.061 50 0 DCAALP CC(=O)N1CC[NH+](CC2=CC[N@@H+](CC(=O)NC3CC3)CC2)CC1 ZINC000065465382 184350052 /nfs/dbraw/zinc/35/00/52/184350052.db2.gz VDKLMAUESLQLPT-UHFFFAOYSA-N 2 2 320.437 0.061 50 0 DCAALP O=C1C[C@@H]([NH2+][C@@H]2CCCOCC2)CN1CC[NH+]1CCOCC1 ZINC000329137412 296343841 /nfs/dbraw/zinc/34/38/41/296343841.db2.gz DGZCHSBGMIXNAM-HUUCEWRRSA-N 2 2 311.426 0.078 50 0 DCAALP Cc1[nH+]c[nH]c1CNC(=O)Cn1nccc1[C@H]1CCC[NH2+]C1 ZINC000426508133 257248303 /nfs/dbraw/zinc/24/83/03/257248303.db2.gz SFYUBIVPTLJBID-LBPRGKRZSA-N 2 2 302.382 0.698 50 0 DCAALP O=C(NCCc1c[nH+]c[nH]1)N1CCCC[C@@H]1C[NH+]1CCOCC1 ZINC000426490220 257249607 /nfs/dbraw/zinc/24/96/07/257249607.db2.gz QAXKSMQQYCMGIK-OAHLLOKOSA-N 2 2 321.425 0.849 50 0 DCAALP Cc1[nH+]c[nH]c1CNC(=O)Cn1ccc([C@@H]2CCC[NH2+]C2)n1 ZINC000426398042 257252385 /nfs/dbraw/zinc/25/23/85/257252385.db2.gz KULMZFSJPMPXEK-GFCCVEGCSA-N 2 2 302.382 0.698 50 0 DCAALP C[N@@H+]1CCN(C(=O)C[NH+]2CCC(O)CC2)[C@@H](c2ccccc2)C1 ZINC000244774037 416331027 /nfs/dbraw/zinc/33/10/27/416331027.db2.gz PMWXJITWPREYKQ-QGZVFWFLSA-N 2 2 317.433 0.958 50 0 DCAALP C[N@H+]1CCN(C(=O)C[NH+]2CCC(O)CC2)[C@@H](c2ccccc2)C1 ZINC000244774037 416331028 /nfs/dbraw/zinc/33/10/28/416331028.db2.gz PMWXJITWPREYKQ-QGZVFWFLSA-N 2 2 317.433 0.958 50 0 DCAALP Cc1[nH+]ccn1CCCNc1cc([C@H]2CCOC2)[nH+]c(N)n1 ZINC000426406296 416768676 /nfs/dbraw/zinc/76/86/76/416768676.db2.gz OQNQTNCFAAWCKA-LBPRGKRZSA-N 2 2 302.382 0.992 50 0 DCAALP Cc1[nH]c(CN(CCO)C(=O)[C@H]([NH3+])Cc2ccccc2)c[nH+]1 ZINC001704305656 1179968529 /nfs/dbraw/zinc/96/85/29/1179968529.db2.gz MQXHBQDBFOFPLR-OAHLLOKOSA-N 2 2 302.378 0.609 50 0 DCAALP Cc1[nH]cc(CN(CCO)C(=O)[C@H]([NH3+])Cc2ccccc2)[nH+]1 ZINC001704305656 1179968532 /nfs/dbraw/zinc/96/85/32/1179968532.db2.gz MQXHBQDBFOFPLR-OAHLLOKOSA-N 2 2 302.378 0.609 50 0 DCAALP CC(C)Oc1cc(NCC[N@@H+]2CCC[C@@H](CO)C2)nc(N)[nH+]1 ZINC000828711076 759074557 /nfs/dbraw/zinc/07/45/57/759074557.db2.gz BMNDIDXFFNGNEM-GFCCVEGCSA-N 2 2 309.414 0.962 50 0 DCAALP CC(C)Oc1cc(NCC[N@H+]2CCC[C@@H](CO)C2)nc(N)[nH+]1 ZINC000828711076 759074564 /nfs/dbraw/zinc/07/45/64/759074564.db2.gz BMNDIDXFFNGNEM-GFCCVEGCSA-N 2 2 309.414 0.962 50 0 DCAALP Cc1cc(CNC(=O)[C@H]2CC(=O)N(CC[NH+](C)C)C2)cc(C)[nH+]1 ZINC000095507990 185375891 /nfs/dbraw/zinc/37/58/91/185375891.db2.gz IROSRMOLJAGHEE-HNNXBMFYSA-N 2 2 318.421 0.725 50 0 DCAALP CN(CCCc1[nH+]ccn1C)c1nc(N2CC[C@H](O)C2)cc[nH+]1 ZINC000065430566 184344075 /nfs/dbraw/zinc/34/40/75/184344075.db2.gz GIXBLQUMIOKYON-ZDUSSCGKSA-N 2 2 316.409 0.850 50 0 DCAALP COCC[N@@H+]1CCCN(C(=O)N[C@H](C)Cn2cc[nH+]c2)CC1 ZINC000065437107 184345433 /nfs/dbraw/zinc/34/54/33/184345433.db2.gz HYESJBYOIXTDBL-CQSZACIVSA-N 2 2 309.414 0.635 50 0 DCAALP COCC[N@H+]1CCCN(C(=O)N[C@H](C)Cn2cc[nH+]c2)CC1 ZINC000065437107 184345435 /nfs/dbraw/zinc/34/54/35/184345435.db2.gz HYESJBYOIXTDBL-CQSZACIVSA-N 2 2 309.414 0.635 50 0 DCAALP CS(=O)(=O)NCCC[N@@H+]1CC[C@H](CNc2cccc[nH+]2)C1 ZINC000065463258 184349545 /nfs/dbraw/zinc/34/95/45/184349545.db2.gz SJSYYPNGDIZVEY-CYBMUJFWSA-N 2 2 312.439 0.755 50 0 DCAALP CS(=O)(=O)NCCC[N@H+]1CC[C@H](CNc2cccc[nH+]2)C1 ZINC000065463258 184349546 /nfs/dbraw/zinc/34/95/46/184349546.db2.gz SJSYYPNGDIZVEY-CYBMUJFWSA-N 2 2 312.439 0.755 50 0 DCAALP Nc1[nH+]cccc1CNC(=O)Cn1nccc1[C@H]1CCC[NH2+]C1 ZINC000426739666 257243455 /nfs/dbraw/zinc/24/34/55/257243455.db2.gz HBGHVEGFAXLLSH-LBPRGKRZSA-N 2 2 314.393 0.644 50 0 DCAALP Cn1cc[nH+]c1CNC(=O)C1CC[NH+](C2CCOCC2)CC1 ZINC000426533917 257247785 /nfs/dbraw/zinc/24/77/85/257247785.db2.gz XUXLVZPOMOLLQU-UHFFFAOYSA-N 2 2 306.410 0.927 50 0 DCAALP CCOC(=O)C1=C(O)NC(N2CC[NH+](CC)CC2)=[NH+][C@@H]1C(C)C ZINC000033350742 395717208 /nfs/dbraw/zinc/71/72/08/395717208.db2.gz JNCVFDFYSNHOTQ-CHWSQXEVSA-N 2 2 324.425 0.314 50 0 DCAALP CCOC(=O)C1=C(O)[NH+]=C(N2CC[NH+](CC)CC2)N[C@@H]1C(C)C ZINC000033350742 395717211 /nfs/dbraw/zinc/71/72/11/395717211.db2.gz JNCVFDFYSNHOTQ-CHWSQXEVSA-N 2 2 324.425 0.314 50 0 DCAALP COCCn1ccnc1C[N@@H+]1CCCN(C)C2(CC[NH2+]CC2)C1 ZINC000097301393 395757210 /nfs/dbraw/zinc/75/72/10/395757210.db2.gz LOALAVCQVZZJGG-UHFFFAOYSA-N 2 2 321.469 0.789 50 0 DCAALP COCCn1ccnc1C[N@H+]1CCCN(C)C2(CC[NH2+]CC2)C1 ZINC000097301393 395757212 /nfs/dbraw/zinc/75/72/12/395757212.db2.gz LOALAVCQVZZJGG-UHFFFAOYSA-N 2 2 321.469 0.789 50 0 DCAALP CC[NH+]1CCN(C(=O)[C@@H](C)[N@H+](C)CCc2cnccn2)CC1 ZINC000271376497 395861930 /nfs/dbraw/zinc/86/19/30/395861930.db2.gz SCUSFOOMULBDSM-CQSZACIVSA-N 2 2 305.426 0.504 50 0 DCAALP CC[NH+]1CCN(C(=O)[C@@H](C)[N@@H+](C)CCc2cnccn2)CC1 ZINC000271376497 395861933 /nfs/dbraw/zinc/86/19/33/395861933.db2.gz SCUSFOOMULBDSM-CQSZACIVSA-N 2 2 305.426 0.504 50 0 DCAALP C[N@@H+]1CC[C@H](C(=O)N2CC[NH+](C[C@@H](O)c3ccccc3)CC2)C1 ZINC000229457730 395874497 /nfs/dbraw/zinc/87/44/97/395874497.db2.gz BGQCNEMKLKBLDL-DLBZAZTESA-N 2 2 317.433 0.816 50 0 DCAALP C[N@H+]1CC[C@H](C(=O)N2CC[NH+](C[C@@H](O)c3ccccc3)CC2)C1 ZINC000229457730 395874499 /nfs/dbraw/zinc/87/44/99/395874499.db2.gz BGQCNEMKLKBLDL-DLBZAZTESA-N 2 2 317.433 0.816 50 0 DCAALP Nc1nc(N2CC[NH+]3CCC2CC3)cc(N2CCOCC2)[nH+]1 ZINC000065527150 395994612 /nfs/dbraw/zinc/99/46/12/395994612.db2.gz LVKPSKKYDZSXEI-UHFFFAOYSA-N 2 2 304.398 0.180 50 0 DCAALP C[C@@H]1CN(C(=O)C[NH+]2CCN(c3ccccn3)CC2)C[C@H](C)[NH2+]1 ZINC000153972001 396028308 /nfs/dbraw/zinc/02/83/08/396028308.db2.gz JZNRPAMZTBHHMZ-GASCZTMLSA-N 2 2 317.437 0.412 50 0 DCAALP C[N@H+](Cc1cc(-c2cccs2)n[nH]1)C[C@]1(O)C[NH2+]CCOC1 ZINC000077437309 396222049 /nfs/dbraw/zinc/22/20/49/396222049.db2.gz WZOBKBHMUARNSK-OAHLLOKOSA-N 2 2 322.434 0.921 50 0 DCAALP C[N@@H+](Cc1cc(-c2cccs2)n[nH]1)C[C@]1(O)C[NH2+]CCOC1 ZINC000077437309 396222054 /nfs/dbraw/zinc/22/20/54/396222054.db2.gz WZOBKBHMUARNSK-OAHLLOKOSA-N 2 2 322.434 0.921 50 0 DCAALP C[N@@H+]1CCC[C@H]1C(=O)N1CC[NH+](C[C@H](O)CC(F)(F)F)CC1 ZINC000189567078 416268381 /nfs/dbraw/zinc/26/83/81/416268381.db2.gz HAMFXDSPAHDYNK-NEPJUHHUSA-N 2 2 323.359 0.538 50 0 DCAALP C[N@H+]1CCC[C@H]1C(=O)N1CC[NH+](C[C@H](O)CC(F)(F)F)CC1 ZINC000189567078 416268387 /nfs/dbraw/zinc/26/83/87/416268387.db2.gz HAMFXDSPAHDYNK-NEPJUHHUSA-N 2 2 323.359 0.538 50 0 DCAALP CS(=O)(=O)NCC[N@@H+]1CC[C@H]2[C@@H](CCC[NH+]2C2CC2)C1 ZINC000195544700 416326767 /nfs/dbraw/zinc/32/67/67/416326767.db2.gz BGPPRHXOMFBJTR-JSGCOSHPSA-N 2 2 301.456 0.484 50 0 DCAALP CS(=O)(=O)NCC[N@H+]1CC[C@H]2[C@@H](CCC[NH+]2C2CC2)C1 ZINC000195544700 416326768 /nfs/dbraw/zinc/32/67/68/416326768.db2.gz BGPPRHXOMFBJTR-JSGCOSHPSA-N 2 2 301.456 0.484 50 0 DCAALP CS(=O)(=O)NCC[NH+]1CC[C@H]2[C@@H](CCC[N@@H+]2C2CC2)C1 ZINC000195544700 416326769 /nfs/dbraw/zinc/32/67/69/416326769.db2.gz BGPPRHXOMFBJTR-JSGCOSHPSA-N 2 2 301.456 0.484 50 0 DCAALP CCn1ncnc1C[N@@H+]1CCC[C@@H](CN2CC[NH+](C)CC2)C1 ZINC000215252152 416327168 /nfs/dbraw/zinc/32/71/68/416327168.db2.gz GVPMTGPUMDFEPH-HNNXBMFYSA-N 2 2 306.458 0.757 50 0 DCAALP [NH3+]Cc1nc(C(=O)N2CCCC[C@H]2C[NH+]2CCOCC2)cs1 ZINC000238020357 416329580 /nfs/dbraw/zinc/32/95/80/416329580.db2.gz RXXRTRMOZUBNFC-LBPRGKRZSA-N 2 2 324.450 0.929 50 0 DCAALP Cn1cc(C[N@H+](C[C@]2(O)C[NH2+]CCOC2)C2CCCCC2)cn1 ZINC000077489500 545678189 /nfs/dbraw/zinc/67/81/89/545678189.db2.gz KSWLQCMYVNYMBU-QGZVFWFLSA-N 2 2 322.453 0.906 50 0 DCAALP Cn1cc(C[N@@H+](C[C@]2(O)C[NH2+]CCOC2)C2CCCCC2)cn1 ZINC000077489500 545678198 /nfs/dbraw/zinc/67/81/98/545678198.db2.gz KSWLQCMYVNYMBU-QGZVFWFLSA-N 2 2 322.453 0.906 50 0 DCAALP CC1(C)C[NH+]=C(N2CC[NH+](C[C@@H](O)Cn3cccn3)CC2)S1 ZINC000095409816 185356997 /nfs/dbraw/zinc/35/69/97/185356997.db2.gz DCFFHVSIONJCPS-CYBMUJFWSA-N 2 2 323.466 0.743 50 0 DCAALP C[N@H+](CCO)C[C@@H]1C[NH+](Cc2ccc3c(c2)OCO3)C[C@@H]1CO ZINC000091643900 193084405 /nfs/dbraw/zinc/08/44/05/193084405.db2.gz HPNAYLBDZBRXEX-HUUCEWRRSA-N 2 2 322.405 0.380 50 0 DCAALP C[N@@H+](CCO)C[C@@H]1C[NH+](Cc2ccc3c(c2)OCO3)C[C@@H]1CO ZINC000091643900 193084407 /nfs/dbraw/zinc/08/44/07/193084407.db2.gz HPNAYLBDZBRXEX-HUUCEWRRSA-N 2 2 322.405 0.380 50 0 DCAALP C[NH+](CCO)C[C@@H]1C[N@H+](Cc2ccc3c(c2)OCO3)C[C@@H]1CO ZINC000091643900 193084408 /nfs/dbraw/zinc/08/44/08/193084408.db2.gz HPNAYLBDZBRXEX-HUUCEWRRSA-N 2 2 322.405 0.380 50 0 DCAALP C[NH+](CCO)C[C@@H]1C[N@@H+](Cc2ccc3c(c2)OCO3)C[C@@H]1CO ZINC000091643900 193084411 /nfs/dbraw/zinc/08/44/11/193084411.db2.gz HPNAYLBDZBRXEX-HUUCEWRRSA-N 2 2 322.405 0.380 50 0 DCAALP Cc1[nH+]ccn1Cc1nnc(C2CC[NH+](CC[NH3+])CC2)n1C ZINC000091713685 193095701 /nfs/dbraw/zinc/09/57/01/193095701.db2.gz PDHQKMSKPMAIEW-UHFFFAOYSA-N 3 2 303.414 0.506 50 0 DCAALP [NH3+]CCN1CCC(c2nnc(Cn3cc[nH+]c3)n2C2CC2)CC1 ZINC000091895872 193124334 /nfs/dbraw/zinc/12/43/34/193124334.db2.gz TUYFIPCEFGTVJO-UHFFFAOYSA-N 2 2 315.425 0.996 50 0 DCAALP Cc1nn(CC[N@@H+]2CCC[C@H](CO)C2)cc1C[NH+]1CCOCC1 ZINC000065507343 184356469 /nfs/dbraw/zinc/35/64/69/184356469.db2.gz XTNFMQKPGDKNLZ-INIZCTEOSA-N 2 2 322.453 0.728 50 0 DCAALP Cc1nn(CC[N@H+]2CCC[C@H](CO)C2)cc1C[NH+]1CCOCC1 ZINC000065507343 184356472 /nfs/dbraw/zinc/35/64/72/184356472.db2.gz XTNFMQKPGDKNLZ-INIZCTEOSA-N 2 2 322.453 0.728 50 0 DCAALP C[N@@H+]1CCCN(C(=S)NCCC[NH+]2CCOCC2)CC1 ZINC000002161115 395681457 /nfs/dbraw/zinc/68/14/57/395681457.db2.gz HTVBQTJJTCKZMC-UHFFFAOYSA-N 2 2 300.472 0.221 50 0 DCAALP C[N@H+]1CCCN(C(=S)NCCC[NH+]2CCOCC2)CC1 ZINC000002161115 395681458 /nfs/dbraw/zinc/68/14/58/395681458.db2.gz HTVBQTJJTCKZMC-UHFFFAOYSA-N 2 2 300.472 0.221 50 0 DCAALP O=C(C[N@H+]1CCC[C@@H]1CO)N[C@@H]1CCN(c2cccc[nH+]2)C1 ZINC000096494432 395754151 /nfs/dbraw/zinc/75/41/51/395754151.db2.gz CHBMRFXNZJXXBH-ZIAGYGMSSA-N 2 2 304.394 0.233 50 0 DCAALP O=C(C[N@@H+]1CCC[C@@H]1CO)N[C@@H]1CCN(c2cccc[nH+]2)C1 ZINC000096494432 395754152 /nfs/dbraw/zinc/75/41/52/395754152.db2.gz CHBMRFXNZJXXBH-ZIAGYGMSSA-N 2 2 304.394 0.233 50 0 DCAALP NC(=O)CCC1CCN(c2cc(C3CC([NH3+])C3)[nH+]c(N)n2)CC1 ZINC000219090164 395844807 /nfs/dbraw/zinc/84/48/07/395844807.db2.gz AGSRMKFGPTVWCI-UHFFFAOYSA-N 2 2 318.425 0.745 50 0 DCAALP C[C@H]1C[NH2+]CCN1C(=O)c1ccc(C[NH+]2CCN(C)CC2)cc1 ZINC000126254750 395910845 /nfs/dbraw/zinc/91/08/45/395910845.db2.gz JCPMAAJHCRJURZ-HNNXBMFYSA-N 2 2 316.449 0.868 50 0 DCAALP CC(C)S(=O)(=O)N1CC[C@@H]([NH2+]Cc2c[nH+]c[nH]2)[C@H](C)C1 ZINC000252668721 396024001 /nfs/dbraw/zinc/02/40/01/396024001.db2.gz FKAKSBACPDRJEI-DGCLKSJQSA-N 2 2 300.428 0.948 50 0 DCAALP CC[C@@H](CO)[NH+]1CCN(c2cc(N3CCCC3)[nH+]cn2)CC1 ZINC000253430443 396028458 /nfs/dbraw/zinc/02/84/58/396028458.db2.gz FGCHNYNYUUBYSQ-AWEZNQCLSA-N 2 2 305.426 0.970 50 0 DCAALP C[N@@H+]1CC[C@H](C(=O)N2CC[NH+](C[C@H](O)c3ccccc3)CC2)C1 ZINC000069737529 396088868 /nfs/dbraw/zinc/08/88/68/396088868.db2.gz BGQCNEMKLKBLDL-IRXDYDNUSA-N 2 2 317.433 0.816 50 0 DCAALP C[N@H+]1CC[C@H](C(=O)N2CC[NH+](C[C@H](O)c3ccccc3)CC2)C1 ZINC000069737529 396088870 /nfs/dbraw/zinc/08/88/70/396088870.db2.gz BGQCNEMKLKBLDL-IRXDYDNUSA-N 2 2 317.433 0.816 50 0 DCAALP C[C@H](C(=O)N[C@H]1CC[NH+](Cc2ccccc2)C1)[N@H+](C)CC(N)=O ZINC000071822577 396116936 /nfs/dbraw/zinc/11/69/36/396116936.db2.gz VYNQDDWHCUUPPU-HIFRSBDPSA-N 2 2 318.421 0.183 50 0 DCAALP C[C@H](C(=O)N[C@H]1CC[NH+](Cc2ccccc2)C1)[N@@H+](C)CC(N)=O ZINC000071822577 396116938 /nfs/dbraw/zinc/11/69/38/396116938.db2.gz VYNQDDWHCUUPPU-HIFRSBDPSA-N 2 2 318.421 0.183 50 0 DCAALP C[C@H](C(=O)N[C@H]1CC[N@H+](Cc2ccccc2)C1)[NH+](C)CC(N)=O ZINC000071822577 396116941 /nfs/dbraw/zinc/11/69/41/396116941.db2.gz VYNQDDWHCUUPPU-HIFRSBDPSA-N 2 2 318.421 0.183 50 0 DCAALP C[C@H](C(=O)N[C@H]1CC[N@@H+](Cc2ccccc2)C1)[NH+](C)CC(N)=O ZINC000071822577 396116942 /nfs/dbraw/zinc/11/69/42/396116942.db2.gz VYNQDDWHCUUPPU-HIFRSBDPSA-N 2 2 318.421 0.183 50 0 DCAALP C[C@@H](O)C[NH+]1CCN(C(=O)c2ccnc(-n3cc[nH+]c3)c2)CC1 ZINC000075602943 415447200 /nfs/dbraw/zinc/44/72/00/415447200.db2.gz INXDAPBHHMZOTB-CYBMUJFWSA-N 2 2 315.377 0.406 50 0 DCAALP O=C(NCc1ccc(-n2cc[nH+]c2)c(F)c1)[C@H]1C[C@@H](O)C[NH2+]1 ZINC000238008452 416329505 /nfs/dbraw/zinc/32/95/05/416329505.db2.gz YRDFLRLMRMKANH-DGCLKSJQSA-N 2 2 304.325 0.350 50 0 DCAALP CN(CCCc1[nH+]ccn1C)C(=O)C[C@H]1CN(C)CC[N@@H+]1C ZINC000244633469 416330264 /nfs/dbraw/zinc/33/02/64/416330264.db2.gz GDPFVCSQAXGGFO-AWEZNQCLSA-N 2 2 307.442 0.447 50 0 DCAALP CN(CCCc1[nH+]ccn1C)C(=O)C[C@H]1CN(C)CC[N@H+]1C ZINC000244633469 416330265 /nfs/dbraw/zinc/33/02/65/416330265.db2.gz GDPFVCSQAXGGFO-AWEZNQCLSA-N 2 2 307.442 0.447 50 0 DCAALP O=C(C1CC1)N1CCC([NH2+]CC[N@H+]2CCC[C@H](CO)C2)CC1 ZINC000670459246 547098132 /nfs/dbraw/zinc/09/81/32/547098132.db2.gz XVNFVLAWHCPNID-AWEZNQCLSA-N 2 2 309.454 0.681 50 0 DCAALP O=C(C1CC1)N1CCC([NH2+]CC[N@@H+]2CCC[C@H](CO)C2)CC1 ZINC000670459246 547098137 /nfs/dbraw/zinc/09/81/37/547098137.db2.gz XVNFVLAWHCPNID-AWEZNQCLSA-N 2 2 309.454 0.681 50 0 DCAALP CCC[N@@H+]1CCC[C@@H](CNS(=O)(=O)N2CC[NH+](C)CC2)C1 ZINC000822922717 758213893 /nfs/dbraw/zinc/21/38/93/758213893.db2.gz LVPCGJLTVYYVMT-AWEZNQCLSA-N 2 2 318.487 0.190 50 0 DCAALP CCC[N@H+]1CCC[C@@H](CNS(=O)(=O)N2CC[NH+](C)CC2)C1 ZINC000822922717 758213899 /nfs/dbraw/zinc/21/38/99/758213899.db2.gz LVPCGJLTVYYVMT-AWEZNQCLSA-N 2 2 318.487 0.190 50 0 DCAALP C[NH+](C)C[C@@H]1COCCN(C(=O)C2(Cn3cc[nH+]c3)CC2)C1 ZINC000823690060 758261556 /nfs/dbraw/zinc/26/15/56/758261556.db2.gz KMZPQKRTJQSUIS-AWEZNQCLSA-N 2 2 306.410 0.700 50 0 DCAALP Cc1n[nH]c(C)c1[C@H]([NH3+])C(=O)NCCNc1cc(C)cc[nH+]1 ZINC000091587006 193075597 /nfs/dbraw/zinc/07/55/97/193075597.db2.gz YDESZFUGKLLNIY-AWEZNQCLSA-N 2 2 302.382 0.958 50 0 DCAALP CCN1CC[C@]2(CN(c3nc(N)cc[nH+]3)CC[N@@H+]2C)CCC1=O ZINC000091624916 193080561 /nfs/dbraw/zinc/08/05/61/193080561.db2.gz DXRULYRMQNGNRM-INIZCTEOSA-N 2 2 318.425 0.582 50 0 DCAALP CCN1CC[C@]2(CN(c3nc(N)cc[nH+]3)CC[N@H+]2C)CCC1=O ZINC000091624916 193080562 /nfs/dbraw/zinc/08/05/62/193080562.db2.gz DXRULYRMQNGNRM-INIZCTEOSA-N 2 2 318.425 0.582 50 0 DCAALP COCc1cc(CNc2cc(C3CC([NH3+])C3)[nH+]c(N)n2)[nH]n1 ZINC000222884096 257274315 /nfs/dbraw/zinc/27/43/15/257274315.db2.gz PCDYWYSUENLIFH-UHFFFAOYSA-N 2 2 303.370 0.745 50 0 DCAALP O=C(c1ccccc1)N1CCC([NH2+][C@H]2C[NH2+]CC[C@H]2O)CC1 ZINC000426690534 257244229 /nfs/dbraw/zinc/24/42/29/257244229.db2.gz GAISMWGDUUJWCZ-JKSUJKDBSA-N 2 2 303.406 0.604 50 0 DCAALP O=C(Cc1c[nH+]c[nH]1)N1CC[N@H+](Cc2ccco2)C[C@H](O)C1 ZINC000097601056 395759295 /nfs/dbraw/zinc/75/92/95/395759295.db2.gz HYXNOBHKYXKZLZ-ZDUSSCGKSA-N 2 2 304.350 0.251 50 0 DCAALP O=C(Cc1c[nH+]c[nH]1)N1CC[N@@H+](Cc2ccco2)C[C@H](O)C1 ZINC000097601056 395759298 /nfs/dbraw/zinc/75/92/98/395759298.db2.gz HYXNOBHKYXKZLZ-ZDUSSCGKSA-N 2 2 304.350 0.251 50 0 DCAALP CC(C)C[N@@H+]1CCO[C@@H](CNC(=O)N[C@@H](C)Cn2cc[nH+]c2)C1 ZINC000048364940 395814048 /nfs/dbraw/zinc/81/40/48/395814048.db2.gz QYKLIZKZMGNNHW-GJZGRUSLSA-N 2 2 323.441 0.928 50 0 DCAALP CC(C)C[N@H+]1CCO[C@@H](CNC(=O)N[C@@H](C)Cn2cc[nH+]c2)C1 ZINC000048364940 395814052 /nfs/dbraw/zinc/81/40/52/395814052.db2.gz QYKLIZKZMGNNHW-GJZGRUSLSA-N 2 2 323.441 0.928 50 0 DCAALP O=C(C[NH+]1CCC(O)CC1)N1CC[NH+](Cc2ccsc2)CC1 ZINC000051590535 395851951 /nfs/dbraw/zinc/85/19/51/395851951.db2.gz OIKAAJCJJXHTGR-UHFFFAOYSA-N 2 2 323.462 0.849 50 0 DCAALP CC[N@@H+]1CCC[C@@H]1CNc1cc(N2CCOCC2)[nH+]c(N)n1 ZINC000065374528 395993342 /nfs/dbraw/zinc/99/33/42/395993342.db2.gz HLZISVUIKOZJQZ-GFCCVEGCSA-N 2 2 306.414 0.792 50 0 DCAALP CC[N@H+]1CCC[C@@H]1CNc1cc(N2CCOCC2)[nH+]c(N)n1 ZINC000065374528 395993344 /nfs/dbraw/zinc/99/33/44/395993344.db2.gz HLZISVUIKOZJQZ-GFCCVEGCSA-N 2 2 306.414 0.792 50 0 DCAALP C[C@H](CNC(=O)N1CC[C@H](C[NH+](C)C)C1)[N@@H+]1CCOC[C@H]1C ZINC000252585285 396022965 /nfs/dbraw/zinc/02/29/65/396022965.db2.gz HNWKSRUFXALGBP-RBSFLKMASA-N 2 2 312.458 0.689 50 0 DCAALP C[C@H](CNC(=O)N1CC[C@H](C[NH+](C)C)C1)[N@H+]1CCOC[C@H]1C ZINC000252585285 396022967 /nfs/dbraw/zinc/02/29/67/396022967.db2.gz HNWKSRUFXALGBP-RBSFLKMASA-N 2 2 312.458 0.689 50 0 DCAALP C[NH+]1CCN(C(=O)C[NH+]2CCC(CCn3cccn3)CC2)CC1 ZINC000252489419 396020908 /nfs/dbraw/zinc/02/09/08/396020908.db2.gz JQQHUOLSCKXCNX-UHFFFAOYSA-N 2 2 319.453 0.759 50 0 DCAALP CCCC[N@H+](CCO)CC(=O)NCC(C)(C)[NH+]1CCOCC1 ZINC000070947740 396106719 /nfs/dbraw/zinc/10/67/19/396106719.db2.gz YMSVUUJWMMLTKN-UHFFFAOYSA-N 2 2 315.458 0.308 50 0 DCAALP CCCC[N@@H+](CCO)CC(=O)NCC(C)(C)[NH+]1CCOCC1 ZINC000070947740 396106722 /nfs/dbraw/zinc/10/67/22/396106722.db2.gz YMSVUUJWMMLTKN-UHFFFAOYSA-N 2 2 315.458 0.308 50 0 DCAALP C[N@H+](CC(=O)NC1CC[NH+](CC(N)=O)CC1)Cc1ccccc1 ZINC000071841322 396118481 /nfs/dbraw/zinc/11/84/81/396118481.db2.gz JNJMPFBRADQCET-UHFFFAOYSA-N 2 2 318.421 0.184 50 0 DCAALP C[N@@H+](CC(=O)NC1CC[NH+](CC(N)=O)CC1)Cc1ccccc1 ZINC000071841322 396118484 /nfs/dbraw/zinc/11/84/84/396118484.db2.gz JNJMPFBRADQCET-UHFFFAOYSA-N 2 2 318.421 0.184 50 0 DCAALP CC[NH+]1CCN(C[C@@H]2C[N@H+](Cc3ncc[nH]3)C[C@@H]2CO)CC1 ZINC000095382217 415559853 /nfs/dbraw/zinc/55/98/53/415559853.db2.gz HSQLMGZOWJDEQG-HUUCEWRRSA-N 2 2 307.442 0.088 50 0 DCAALP CC[NH+]1CCN(C[C@@H]2C[N@@H+](Cc3ncc[nH]3)C[C@@H]2CO)CC1 ZINC000095382217 415559859 /nfs/dbraw/zinc/55/98/59/415559859.db2.gz HSQLMGZOWJDEQG-HUUCEWRRSA-N 2 2 307.442 0.088 50 0 DCAALP C[C@H](NC(=O)[C@H]1C[C@@H](O)C[NH2+]1)c1cccc(-n2cc[nH+]c2)c1 ZINC000237534905 416328229 /nfs/dbraw/zinc/32/82/29/416328229.db2.gz FYYLMDRMWBETLQ-NILFDRSVSA-N 2 2 300.362 0.772 50 0 DCAALP CC[C@@H]1CN(C(=O)CCn2cc[nH+]c2)C[C@@H]1[NH+]1CCOCC1 ZINC000089948585 185270933 /nfs/dbraw/zinc/27/09/33/185270933.db2.gz AHXRKISDTYXSJJ-CABCVRRESA-N 2 2 306.410 0.842 50 0 DCAALP CC[NH+]1CCN(C(=O)[C@@H](C)[N@H+](C)CCNC(=O)C(C)C)CC1 ZINC000095453478 185369610 /nfs/dbraw/zinc/36/96/10/185369610.db2.gz GEZOYTNKIZYGAB-CQSZACIVSA-N 2 2 312.458 0.243 50 0 DCAALP CC[NH+]1CCN(C(=O)[C@@H](C)[N@@H+](C)CCNC(=O)C(C)C)CC1 ZINC000095453478 185369611 /nfs/dbraw/zinc/36/96/11/185369611.db2.gz GEZOYTNKIZYGAB-CQSZACIVSA-N 2 2 312.458 0.243 50 0 DCAALP CCc1[nH+]c(C)ccc1OCC(=O)N1CC[C@](O)(C[NH+](C)C)C1 ZINC000072168231 191066365 /nfs/dbraw/zinc/06/63/65/191066365.db2.gz NAORNFKDMSKAFT-KRWDZBQOSA-N 2 2 321.421 0.856 50 0 DCAALP C[C@@H]1COCC[N@@H+]1CCNc1cc(N2CCC[C@@H]2CO)[nH+]cn1 ZINC000072276280 191099046 /nfs/dbraw/zinc/09/90/46/191099046.db2.gz SGMXDLWMCRAGGB-ZIAGYGMSSA-N 2 2 321.425 0.570 50 0 DCAALP C[C@@H]1COCC[N@H+]1CCNc1cc(N2CCC[C@@H]2CO)[nH+]cn1 ZINC000072276280 191099049 /nfs/dbraw/zinc/09/90/49/191099049.db2.gz SGMXDLWMCRAGGB-ZIAGYGMSSA-N 2 2 321.425 0.570 50 0 DCAALP CCN1CC[NH+](CCCN2CC3(CC[NH+](C)CC3)OC2=O)CC1 ZINC000072479054 191179651 /nfs/dbraw/zinc/17/96/51/191179651.db2.gz PTMIYUIVXFDWPP-UHFFFAOYSA-N 2 2 324.469 0.931 50 0 DCAALP CN1CC[C@]2(CN(CCn3cc[nH+]c3)CC[N@@H+]2C)CCC1=O ZINC000091706761 193094690 /nfs/dbraw/zinc/09/46/90/193094690.db2.gz QDWXWDHMQYMIAM-INIZCTEOSA-N 2 2 305.426 0.512 50 0 DCAALP CN1CC[C@]2(CN(CCn3cc[nH+]c3)CC[N@H+]2C)CCC1=O ZINC000091706761 193094691 /nfs/dbraw/zinc/09/46/91/193094691.db2.gz QDWXWDHMQYMIAM-INIZCTEOSA-N 2 2 305.426 0.512 50 0 DCAALP O=C(C[N@H+]1CCC[C@@H]1CO)N[C@H]1CCN(c2cccc[nH+]2)C1 ZINC000096494431 395754188 /nfs/dbraw/zinc/75/41/88/395754188.db2.gz CHBMRFXNZJXXBH-UONOGXRCSA-N 2 2 304.394 0.233 50 0 DCAALP O=C(C[N@@H+]1CCC[C@@H]1CO)N[C@H]1CCN(c2cccc[nH+]2)C1 ZINC000096494431 395754190 /nfs/dbraw/zinc/75/41/90/395754190.db2.gz CHBMRFXNZJXXBH-UONOGXRCSA-N 2 2 304.394 0.233 50 0 DCAALP CC[NH+]1CCN(C(=O)[C@H](C)[N@H+](C)CCc2cnccn2)CC1 ZINC000271376494 395862068 /nfs/dbraw/zinc/86/20/68/395862068.db2.gz SCUSFOOMULBDSM-AWEZNQCLSA-N 2 2 305.426 0.504 50 0 DCAALP CC[NH+]1CCN(C(=O)[C@H](C)[N@@H+](C)CCc2cnccn2)CC1 ZINC000271376494 395862071 /nfs/dbraw/zinc/86/20/71/395862071.db2.gz SCUSFOOMULBDSM-AWEZNQCLSA-N 2 2 305.426 0.504 50 0 DCAALP C[C@@H]1CN(C(=O)C[NH+]2CCN(c3ccccn3)CC2)C[C@@H](C)[NH2+]1 ZINC000153972211 396028079 /nfs/dbraw/zinc/02/80/79/396028079.db2.gz JZNRPAMZTBHHMZ-HUUCEWRRSA-N 2 2 317.437 0.412 50 0 DCAALP Cc1c[nH+]ccc1NCCNC(=O)C[N@@H+](C)C1CC[NH2+]CC1 ZINC000534585560 334291937 /nfs/dbraw/zinc/29/19/37/334291937.db2.gz WWFXAXGWIXJIDS-UHFFFAOYSA-N 3 2 305.426 0.024 50 0 DCAALP Cc1c[nH+]ccc1NCCNC(=O)C[N@H+](C)C1CC[NH2+]CC1 ZINC000534585560 334291938 /nfs/dbraw/zinc/29/19/38/334291938.db2.gz WWFXAXGWIXJIDS-UHFFFAOYSA-N 3 2 305.426 0.024 50 0 DCAALP [NH3+][C@@H](Cc1c[nH+]c[nH]1)C(=O)NCc1ccc2nsnc2c1 ZINC000670445173 547093245 /nfs/dbraw/zinc/09/32/45/547093245.db2.gz KJOORWGLBHHMJD-JTQLQIEISA-N 2 2 302.363 0.601 50 0 DCAALP C[NH+](C)C[C@H]1COCCN(C(=O)C2(Cn3cc[nH+]c3)CC2)C1 ZINC000823690062 758262358 /nfs/dbraw/zinc/26/23/58/758262358.db2.gz KMZPQKRTJQSUIS-CQSZACIVSA-N 2 2 306.410 0.700 50 0 DCAALP C[NH+](C)CCCC(=O)N1CCC(c2[nH+]ccn2CC(N)=O)CC1 ZINC000095527716 185378276 /nfs/dbraw/zinc/37/82/76/185378276.db2.gz GYDAFONLNBICDK-UHFFFAOYSA-N 2 2 321.425 0.416 50 0 DCAALP Cn1cc[nH+]c1CN1CCN(Cc2cc3n(n2)CC[NH2+]C3)CC1 ZINC000072159138 191062419 /nfs/dbraw/zinc/06/24/19/191062419.db2.gz KMEIPCSKACOSJJ-UHFFFAOYSA-N 2 2 315.425 0.038 50 0 DCAALP O=S(=O)(CC[NH2+]C[C@]1(O)CCC[NH2+]C1)c1ccc(F)cc1 ZINC000072426768 191161807 /nfs/dbraw/zinc/16/18/07/191161807.db2.gz NGRJSHGQZSUUBC-AWEZNQCLSA-N 2 2 316.398 0.304 50 0 DCAALP CC(=O)N1CCN(c2cc(N3CC[NH+](C)CC3)nc(C)[nH+]2)CC1 ZINC000072446710 191168799 /nfs/dbraw/zinc/16/87/99/191168799.db2.gz ATRODALUSBPBDN-UHFFFAOYSA-N 2 2 318.425 0.205 50 0 DCAALP O=C(Cn1nccc1[C@@H]1CCC[NH2+]C1)NCCc1c[nH+]c[nH]1 ZINC000426429860 257250517 /nfs/dbraw/zinc/25/05/17/257250517.db2.gz UGYPSDMXVSBQPJ-GFCCVEGCSA-N 2 2 302.382 0.432 50 0 DCAALP O=C(Cn1nccc1[C@@H]1CCC[NH2+]C1)NCCc1c[nH]c[nH+]1 ZINC000426429860 257250519 /nfs/dbraw/zinc/25/05/19/257250519.db2.gz UGYPSDMXVSBQPJ-GFCCVEGCSA-N 2 2 302.382 0.432 50 0 DCAALP COCC[N@@H+]1CCC[C@H](CN(C)C(=O)NCc2[nH+]ccn2C)C1 ZINC000426420266 257251260 /nfs/dbraw/zinc/25/12/60/257251260.db2.gz TUUWYHZSJGGAGN-CQSZACIVSA-N 2 2 323.441 0.920 50 0 DCAALP COCC[N@H+]1CCC[C@H](CN(C)C(=O)NCc2[nH+]ccn2C)C1 ZINC000426420266 257251263 /nfs/dbraw/zinc/25/12/63/257251263.db2.gz TUUWYHZSJGGAGN-CQSZACIVSA-N 2 2 323.441 0.920 50 0 DCAALP C[NH+](C)[C@H]1[C@@H]2OCC[C@@H]2[C@@H]1NC(=O)c1ccc2[nH+]ccn2c1 ZINC000219318486 395845694 /nfs/dbraw/zinc/84/56/94/395845694.db2.gz OXJWJQQIIYVCDB-FAAHXZRKSA-N 2 2 300.362 0.782 50 0 DCAALP C[C@H](CNC(=O)NCCNc1cccc[nH+]1)[NH+]1CCOCC1 ZINC000047500737 395794457 /nfs/dbraw/zinc/79/44/57/395794457.db2.gz IFUYASNJKHRZMS-CYBMUJFWSA-N 2 2 307.398 0.513 50 0 DCAALP COc1cc(OC)cc(C(=O)N[C@@H]2C[N@H+](C)C[C@H]2C[NH+](C)C)c1 ZINC000169790638 396093537 /nfs/dbraw/zinc/09/35/37/396093537.db2.gz XYIZNBQBQXIAAL-CZUORRHYSA-N 2 2 321.421 0.925 50 0 DCAALP COc1cc(OC)cc(C(=O)N[C@@H]2C[N@@H+](C)C[C@H]2C[NH+](C)C)c1 ZINC000169790638 396093542 /nfs/dbraw/zinc/09/35/42/396093542.db2.gz XYIZNBQBQXIAAL-CZUORRHYSA-N 2 2 321.421 0.925 50 0 DCAALP Cc1cnn(CC[NH2+]CC(=O)NCC(C)(C)[NH+]2CCOCC2)c1 ZINC000072253086 396127450 /nfs/dbraw/zinc/12/74/50/396127450.db2.gz QYWXLURCCHTTET-UHFFFAOYSA-N 2 2 323.441 0.008 50 0 DCAALP O=C(Cn1cc[nH+]c1)N1CCCC[C@H]1CC[NH+]1CCOCC1 ZINC000077520937 396224803 /nfs/dbraw/zinc/22/48/03/396224803.db2.gz LXAMBDWGFDBBFV-HNNXBMFYSA-N 2 2 306.410 0.987 50 0 DCAALP Cn1c(C[NH+]2CCCCC2)nnc1C1CCN(C(=O)C[NH3+])CC1 ZINC000077539515 396225477 /nfs/dbraw/zinc/22/54/77/396225477.db2.gz OAQPWDOOPHGWHA-UHFFFAOYSA-N 2 2 320.441 0.466 50 0 DCAALP C[C@@H](C[NH+]1CCOCC1)NC(=O)NC[C@H](c1ccco1)[NH+](C)C ZINC000044949303 415240338 /nfs/dbraw/zinc/24/03/38/415240338.db2.gz CBLDOLYUEWSAHL-UONOGXRCSA-N 2 2 324.425 0.902 50 0 DCAALP O=C(NCCc1c[nH+]c[nH]1)[C@H]1CCC[N@@H+](C2CCOCC2)C1 ZINC000095367321 415552101 /nfs/dbraw/zinc/55/21/01/415552101.db2.gz PVSUKJDJQZILIK-ZDUSSCGKSA-N 2 2 306.410 0.959 50 0 DCAALP O=C(NCCc1c[nH+]c[nH]1)[C@H]1CCC[N@H+](C2CCOCC2)C1 ZINC000095367321 415552106 /nfs/dbraw/zinc/55/21/06/415552106.db2.gz PVSUKJDJQZILIK-ZDUSSCGKSA-N 2 2 306.410 0.959 50 0 DCAALP O=C(NCCc1c[nH]c[nH+]1)[C@H]1CCC[N@@H+](C2CCOCC2)C1 ZINC000095367321 415552112 /nfs/dbraw/zinc/55/21/12/415552112.db2.gz PVSUKJDJQZILIK-ZDUSSCGKSA-N 2 2 306.410 0.959 50 0 DCAALP O=C(NCCc1c[nH]c[nH+]1)[C@H]1CCC[N@H+](C2CCOCC2)C1 ZINC000095367321 415552119 /nfs/dbraw/zinc/55/21/19/415552119.db2.gz PVSUKJDJQZILIK-ZDUSSCGKSA-N 2 2 306.410 0.959 50 0 DCAALP C[NH+]1CCC([N@@H+]2CCC[C@@H](C(=O)NCCc3ncc[nH]3)C2)CC1 ZINC000426488005 661606098 /nfs/dbraw/zinc/60/60/98/661606098.db2.gz MMDHDSRMJHNLNH-CQSZACIVSA-N 2 2 319.453 0.875 50 0 DCAALP C[NH+]1CCC([N@H+]2CCC[C@@H](C(=O)NCCc3ncc[nH]3)C2)CC1 ZINC000426488005 661606100 /nfs/dbraw/zinc/60/61/00/661606100.db2.gz MMDHDSRMJHNLNH-CQSZACIVSA-N 2 2 319.453 0.875 50 0 DCAALP CSc1nc(N)cc(N(C)CC2CC[NH+](CCO)CC2)[nH+]1 ZINC001506407588 1017257370 /nfs/dbraw/zinc/25/73/70/1017257370.db2.gz XHOHWOYHNNBKBV-UHFFFAOYSA-N 2 2 311.455 0.921 50 0 DCAALP CCc1c[nH+]c(C)nc1N1CC[NH2+][C@H](C(=O)N2CCCC2)C1 ZINC000072121116 191040056 /nfs/dbraw/zinc/04/00/56/191040056.db2.gz CSSDKLLFKIJOCV-AWEZNQCLSA-N 2 2 303.410 0.748 50 0 DCAALP COCC[NH+]1CCC(C[N@H+](C)Cc2cc3n(n2)CC[NH2+]C3)CC1 ZINC000072164320 191063855 /nfs/dbraw/zinc/06/38/55/191063855.db2.gz BYHIMPUGKGVCKI-UHFFFAOYSA-N 3 2 321.469 0.777 50 0 DCAALP COCC[NH+]1CCC(C[N@@H+](C)Cc2cc3n(n2)CC[NH2+]C3)CC1 ZINC000072164320 191063856 /nfs/dbraw/zinc/06/38/56/191063856.db2.gz BYHIMPUGKGVCKI-UHFFFAOYSA-N 3 2 321.469 0.777 50 0 DCAALP Cc1nn(CCO)cc1C[NH+]1CCC([NH+]2CCC(O)CC2)CC1 ZINC000072426809 191160784 /nfs/dbraw/zinc/16/07/84/191160784.db2.gz COUNPNQXONKDLT-UHFFFAOYSA-N 2 2 322.453 0.605 50 0 DCAALP O=C(C[C@H]1COCC[NH2+]1)N1CC[NH+](Cc2cccc(F)c2)CC1 ZINC000072431661 191164929 /nfs/dbraw/zinc/16/49/29/191164929.db2.gz MIPGNEGUKNCOFB-INIZCTEOSA-N 2 2 321.396 0.848 50 0 DCAALP COc1ccccc1C[NH+]1CCN(C(=O)[C@@H]2COCC[NH2+]2)CC1 ZINC000237166626 202172877 /nfs/dbraw/zinc/17/28/77/202172877.db2.gz VQKDYNHAPITUPA-HNNXBMFYSA-N 2 2 319.405 0.328 50 0 DCAALP C[NH+]1CCN(C2=[NH+][C@H](C(=O)Nc3ccccc3)CC(=O)N2)CC1 ZINC000020419275 182215978 /nfs/dbraw/zinc/21/59/78/182215978.db2.gz LSJICHAQRDGWSD-ZDUSSCGKSA-N 2 2 315.377 0.117 50 0 DCAALP C[C@@H](Cn1cc[nH+]c1)NC(=O)NC[C@H](O)C[NH+]1CCCCC1 ZINC000065452679 184346715 /nfs/dbraw/zinc/34/67/15/184346715.db2.gz MUPUTXDNOYWARH-KBPBESRZSA-N 2 2 309.414 0.418 50 0 DCAALP Cc1ccc2[nH+]c(CNC(=O)c3cc4n(n3)CC[NH2+]C4)cn2c1 ZINC000065490896 184353865 /nfs/dbraw/zinc/35/38/65/184353865.db2.gz VPEDJXXUHBTZGH-UHFFFAOYSA-N 2 2 310.361 0.872 50 0 DCAALP O=C(Cn1nccc1[C@@H]1CCC[NH2+]C1)NCCn1cc[nH+]c1 ZINC000426465126 257250096 /nfs/dbraw/zinc/25/00/96/257250096.db2.gz HYVSMCXFWDDARH-CYBMUJFWSA-N 2 2 302.382 0.363 50 0 DCAALP CC[NH2+]Cc1ccc(OC[C@@H](O)C[NH+]2CCOCC2)c(OC)c1 ZINC000012050110 395686940 /nfs/dbraw/zinc/68/69/40/395686940.db2.gz HQGNRFNXIXHRJM-HNNXBMFYSA-N 2 2 324.421 0.877 50 0 DCAALP Cc1[nH+]cc(C[NH+]2CCN(c3cnn(C)c(=O)c3)CC2)n1C ZINC000020598142 395691271 /nfs/dbraw/zinc/69/12/71/395691271.db2.gz CZWIQLPPJFQMNE-UHFFFAOYSA-N 2 2 302.382 0.144 50 0 DCAALP [NH3+]C[C@@H]1CCN(C(=O)C[NH+]2CCN(c3ccccn3)CC2)C1 ZINC000178572675 396199506 /nfs/dbraw/zinc/19/95/06/396199506.db2.gz NKDBNTSMDHHJLD-AWEZNQCLSA-N 2 2 303.410 0.011 50 0 DCAALP CC(C)[N@@H+]1CCO[C@H](CN2CC[NH+](CCn3ccnc3)CC2)C1 ZINC000131164768 196145923 /nfs/dbraw/zinc/14/59/23/196145923.db2.gz KYXWOZPLGSZITL-QGZVFWFLSA-N 2 2 321.469 0.610 50 0 DCAALP CC(C)[N@H+]1CCO[C@H](CN2CC[NH+](CCn3ccnc3)CC2)C1 ZINC000131164768 196145926 /nfs/dbraw/zinc/14/59/26/196145926.db2.gz KYXWOZPLGSZITL-QGZVFWFLSA-N 2 2 321.469 0.610 50 0 DCAALP CC(C)[N@@H+]1CCO[C@H](CN2CC[NH+](CCn3cc[nH+]c3)CC2)C1 ZINC000131164768 196145928 /nfs/dbraw/zinc/14/59/28/196145928.db2.gz KYXWOZPLGSZITL-QGZVFWFLSA-N 3 2 321.469 0.610 50 0 DCAALP CC(C)[N@H+]1CCO[C@H](CN2CC[NH+](CCn3cc[nH+]c3)CC2)C1 ZINC000131164768 196145930 /nfs/dbraw/zinc/14/59/30/196145930.db2.gz KYXWOZPLGSZITL-QGZVFWFLSA-N 3 2 321.469 0.610 50 0 DCAALP C[NH+](C)C[C@@]1(O)CCN(C(=O)c2ccc(Cn3cc[nH+]c3)o2)C1 ZINC000072150285 415411338 /nfs/dbraw/zinc/41/13/38/415411338.db2.gz VLCKKEQLUOESHC-INIZCTEOSA-N 2 2 318.377 0.663 50 0 DCAALP CCn1ncnc1C[N@@H+]1CCC[C@H](CN2CC[NH+](C)CC2)C1 ZINC000215252102 416327020 /nfs/dbraw/zinc/32/70/20/416327020.db2.gz GVPMTGPUMDFEPH-OAHLLOKOSA-N 2 2 306.458 0.757 50 0 DCAALP COc1c(C)c[nH+]c(CN2C(=O)NC3(CC[NH2+]CC3)C2=O)c1C ZINC000077471039 277782153 /nfs/dbraw/zinc/78/21/53/277782153.db2.gz WYOAWQMZCFLWSW-UHFFFAOYSA-N 2 2 318.377 0.881 50 0 DCAALP C[C@@H](CN(C)S(=O)(=O)N1CC[NH+](C)CC1)C[NH+]1CCCC1 ZINC000952982160 685601884 /nfs/dbraw/zinc/60/18/84/685601884.db2.gz ZRHADPWAMFNOCG-AWEZNQCLSA-N 2 2 318.487 0.142 50 0 DCAALP C[NH+](C)CC(=O)N1CC[NH+](C[C@@H](O)c2ccc(F)cc2)CC1 ZINC000072270838 191094381 /nfs/dbraw/zinc/09/43/81/191094381.db2.gz QJHDNBJENMXOPC-OAHLLOKOSA-N 2 2 309.385 0.565 50 0 DCAALP C[NH+]1CCC([NH+]2CCC(NC(=O)c3ccncn3)CC2)CC1 ZINC000275362161 212291751 /nfs/dbraw/zinc/29/17/51/212291751.db2.gz UIZOYQNLHDIUGW-UHFFFAOYSA-N 2 2 303.410 0.765 50 0 DCAALP OCCNc1cc(N2C[C@H](CO)[C@H](C[NH+]3CCCC3)C2)nc[nH+]1 ZINC000091676990 193089308 /nfs/dbraw/zinc/08/93/08/193089308.db2.gz QTELEVMKKLUVSI-ZIAGYGMSSA-N 2 2 321.425 0.021 50 0 DCAALP OCCNc1cc(N2C[C@H](CO)[C@H](C[NH+]3CCCC3)C2)[nH+]cn1 ZINC000091676990 193089311 /nfs/dbraw/zinc/08/93/11/193089311.db2.gz QTELEVMKKLUVSI-ZIAGYGMSSA-N 2 2 321.425 0.021 50 0 DCAALP CC(C)[C@H](Cn1cc[nH+]c1)NC(=O)CN1CCC[N@H+](C)CC1 ZINC000065372441 184329837 /nfs/dbraw/zinc/32/98/37/184329837.db2.gz HXYXMUFPPFKAAE-HNNXBMFYSA-N 2 2 307.442 0.661 50 0 DCAALP CC(C)[C@H](Cn1cc[nH+]c1)NC(=O)CN1CCC[N@@H+](C)CC1 ZINC000065372441 184329838 /nfs/dbraw/zinc/32/98/38/184329838.db2.gz HXYXMUFPPFKAAE-HNNXBMFYSA-N 2 2 307.442 0.661 50 0 DCAALP COC(=O)C[NH+]1CCC(Nc2cc(C)[nH+]c(N(C)C)n2)CC1 ZINC000065371857 184330276 /nfs/dbraw/zinc/33/02/76/184330276.db2.gz SXAAUVATSHXCFM-UHFFFAOYSA-N 2 2 307.398 0.900 50 0 DCAALP O=C(Cn1ccc([C@@H]2CCC[NH2+]C2)n1)N1CCc2[nH]c[nH+]c2C1 ZINC000426420024 257251075 /nfs/dbraw/zinc/25/10/75/257251075.db2.gz UBDWSXDPTKCNDD-GFCCVEGCSA-N 2 2 314.393 0.658 50 0 DCAALP O=C(Cn1ccc([C@@H]2CCC[NH2+]C2)n1)N1CCc2[nH+]c[nH]c2C1 ZINC000426420024 257251076 /nfs/dbraw/zinc/25/10/76/257251076.db2.gz UBDWSXDPTKCNDD-GFCCVEGCSA-N 2 2 314.393 0.658 50 0 DCAALP Cc1[nH+]ccn1CCC[NH+]1CCN([C@@H](C)C(=O)NC2CC2)CC1 ZINC000089735673 395714331 /nfs/dbraw/zinc/71/43/31/395714331.db2.gz YXHXGDQVHWMZQO-AWEZNQCLSA-N 2 2 319.453 0.866 50 0 DCAALP CC(=O)N1CCC[N@@H+]([C@H]2CN(Cc3[nH]cc[nH+]3)C[C@@H]2C)CC1 ZINC000089937266 395716844 /nfs/dbraw/zinc/71/68/44/395716844.db2.gz DNCHFYDQPFATCK-ZFWWWQNUSA-N 2 2 305.426 0.784 50 0 DCAALP CC(=O)N1CCC[N@H+]([C@H]2CN(Cc3[nH]cc[nH+]3)C[C@@H]2C)CC1 ZINC000089937266 395716846 /nfs/dbraw/zinc/71/68/46/395716846.db2.gz DNCHFYDQPFATCK-ZFWWWQNUSA-N 2 2 305.426 0.784 50 0 DCAALP COCc1noc(C[N@@H+]2CCN(c3cc[nH+]cc3)C[C@H](O)C2)n1 ZINC000097654055 395760008 /nfs/dbraw/zinc/76/00/08/395760008.db2.gz LAPSVBJEENZPDS-CYBMUJFWSA-N 2 2 319.365 0.294 50 0 DCAALP COCc1noc(C[N@H+]2CCN(c3cc[nH+]cc3)C[C@H](O)C2)n1 ZINC000097654055 395760011 /nfs/dbraw/zinc/76/00/11/395760011.db2.gz LAPSVBJEENZPDS-CYBMUJFWSA-N 2 2 319.365 0.294 50 0 DCAALP C[N@@H+]1CCN(C(=O)C[NH+]2CCc3ccccc3C2)C[C@H](O)C1 ZINC000097743623 395760542 /nfs/dbraw/zinc/76/05/42/395760542.db2.gz SRHIDPVQSDIGNZ-MRXNPFEDSA-N 2 2 303.406 0.180 50 0 DCAALP C[N@H+]1CCN(C(=O)C[NH+]2CCc3ccccc3C2)C[C@H](O)C1 ZINC000097743623 395760543 /nfs/dbraw/zinc/76/05/43/395760543.db2.gz SRHIDPVQSDIGNZ-MRXNPFEDSA-N 2 2 303.406 0.180 50 0 DCAALP C[NH+]1CCN(C(=O)C[N@@H+]2CCc3ccccc3C2)C[C@H](O)C1 ZINC000097743623 395760545 /nfs/dbraw/zinc/76/05/45/395760545.db2.gz SRHIDPVQSDIGNZ-MRXNPFEDSA-N 2 2 303.406 0.180 50 0 DCAALP C[NH+]1CCN(C(=O)C[N@H+]2CCc3ccccc3C2)C[C@H](O)C1 ZINC000097743623 395760546 /nfs/dbraw/zinc/76/05/46/395760546.db2.gz SRHIDPVQSDIGNZ-MRXNPFEDSA-N 2 2 303.406 0.180 50 0 DCAALP C[NH+](C)CCNc1c(=O)c(=O)c1NC[C@@H](c1ccco1)[NH+](C)C ZINC000101699460 395767073 /nfs/dbraw/zinc/76/70/73/395767073.db2.gz MXUGQAGBXQRHLP-NSHDSACASA-N 2 2 320.393 0.564 50 0 DCAALP CNc1cc[nH+]c(N2CC[N@H+](C)[C@]3(C2)CCC(=O)N(C)CC3)n1 ZINC000230120223 395878773 /nfs/dbraw/zinc/87/87/73/395878773.db2.gz FWELUVNARCGDGQ-MRXNPFEDSA-N 2 2 318.425 0.651 50 0 DCAALP CNc1cc[nH+]c(N2CC[N@@H+](C)[C@]3(C2)CCC(=O)N(C)CC3)n1 ZINC000230120223 395878776 /nfs/dbraw/zinc/87/87/76/395878776.db2.gz FWELUVNARCGDGQ-MRXNPFEDSA-N 2 2 318.425 0.651 50 0 DCAALP CC(=O)N1CCC(CC(=O)N[C@@H]2C[N@@H+](C)C[C@H]2C[NH+](C)C)CC1 ZINC000169790644 396093346 /nfs/dbraw/zinc/09/33/46/396093346.db2.gz ZFIZSUIJNAPFSI-HZPDHXFCSA-N 2 2 324.469 0.243 50 0 DCAALP CC(=O)N1CCC(CC(=O)N[C@@H]2C[N@H+](C)C[C@H]2C[NH+](C)C)CC1 ZINC000169790644 396093348 /nfs/dbraw/zinc/09/33/48/396093348.db2.gz ZFIZSUIJNAPFSI-HZPDHXFCSA-N 2 2 324.469 0.243 50 0 DCAALP CCn1cc[nH+]c1CN1CC[N@@H+]([C@@H]2CCN(C)C2=O)C[C@@H]1C ZINC000072286542 396129979 /nfs/dbraw/zinc/12/99/79/396129979.db2.gz NTOAFTNPEHEJRW-UONOGXRCSA-N 2 2 305.426 0.640 50 0 DCAALP CCn1cc[nH+]c1CN1CC[N@H+]([C@@H]2CCN(C)C2=O)C[C@@H]1C ZINC000072286542 396129981 /nfs/dbraw/zinc/12/99/81/396129981.db2.gz NTOAFTNPEHEJRW-UONOGXRCSA-N 2 2 305.426 0.640 50 0 DCAALP C[C@H](C[NH+]1CCC([N@@H+]2CCO[C@H](C)C2)CC1)C(=O)OCCO ZINC000078995948 396259411 /nfs/dbraw/zinc/25/94/11/396259411.db2.gz VUJICXWPYPGXSV-ZIAGYGMSSA-N 2 2 314.426 0.343 50 0 DCAALP C[C@H](C[NH+]1CCC([N@H+]2CCO[C@H](C)C2)CC1)C(=O)OCCO ZINC000078995948 396259414 /nfs/dbraw/zinc/25/94/14/396259414.db2.gz VUJICXWPYPGXSV-ZIAGYGMSSA-N 2 2 314.426 0.343 50 0 DCAALP COc1ccc(CC[N@H+](C)C[C@]2(O)C[NH2+]CCOC2)cc1OC ZINC000077323520 396218259 /nfs/dbraw/zinc/21/82/59/396218259.db2.gz YZXWQIMZXBNZJJ-QGZVFWFLSA-N 2 2 324.421 0.529 50 0 DCAALP COc1ccc(CC[N@@H+](C)C[C@]2(O)C[NH2+]CCOC2)cc1OC ZINC000077323520 396218262 /nfs/dbraw/zinc/21/82/62/396218262.db2.gz YZXWQIMZXBNZJJ-QGZVFWFLSA-N 2 2 324.421 0.529 50 0 DCAALP Cn1cc[nH+]c1-c1ccccc1C(=O)N[C@@H]1CC[NH2+]C[C@H]1O ZINC000077378043 396220418 /nfs/dbraw/zinc/22/04/18/396220418.db2.gz YSHGPPSUNWDCKA-ZIAGYGMSSA-N 2 2 300.362 0.540 50 0 DCAALP NC(=O)C[NH+]1CCC(Nc2cc(N3CCCCC3)nc[nH+]2)CC1 ZINC000105786753 158130485 /nfs/dbraw/zinc/13/04/85/158130485.db2.gz OEXLQMBJGLVEDO-UHFFFAOYSA-N 2 2 318.425 0.829 50 0 DCAALP NC(=O)C[NH+]1CCC(Nc2cc(N3CCCCC3)[nH+]cn2)CC1 ZINC000105786753 158130488 /nfs/dbraw/zinc/13/04/88/158130488.db2.gz OEXLQMBJGLVEDO-UHFFFAOYSA-N 2 2 318.425 0.829 50 0 DCAALP CC[N@@H+]1CCO[C@@H](C[NH2+]Cc2ccc(OCC(N)=O)cc2)C1 ZINC000075133665 415439033 /nfs/dbraw/zinc/43/90/33/415439033.db2.gz MKRSGMUTJXTBOM-HNNXBMFYSA-N 2 2 307.394 0.361 50 0 DCAALP CC[N@H+]1CCO[C@@H](C[NH2+]Cc2ccc(OCC(N)=O)cc2)C1 ZINC000075133665 415439042 /nfs/dbraw/zinc/43/90/42/415439042.db2.gz MKRSGMUTJXTBOM-HNNXBMFYSA-N 2 2 307.394 0.361 50 0 DCAALP Cn1cc[nH+]c1CN1CCCN(C(=O)[C@H]2CC[N@H+](C)C2)CC1 ZINC000075131356 415439656 /nfs/dbraw/zinc/43/96/56/415439656.db2.gz ZXCLYOOJDPGGBH-AWEZNQCLSA-N 2 2 305.426 0.406 50 0 DCAALP Cn1cc[nH+]c1CN1CCCN(C(=O)[C@H]2CC[N@@H+](C)C2)CC1 ZINC000075131356 415439661 /nfs/dbraw/zinc/43/96/61/415439661.db2.gz ZXCLYOOJDPGGBH-AWEZNQCLSA-N 2 2 305.426 0.406 50 0 DCAALP Cn1ccnc1C[N@@H+]1CCCN(C(=O)[C@H]2CC[NH+](C)C2)CC1 ZINC000075131356 415439664 /nfs/dbraw/zinc/43/96/64/415439664.db2.gz ZXCLYOOJDPGGBH-AWEZNQCLSA-N 2 2 305.426 0.406 50 0 DCAALP Cn1ccnc1C[N@H+]1CCCN(C(=O)[C@H]2CC[NH+](C)C2)CC1 ZINC000075131356 415439668 /nfs/dbraw/zinc/43/96/68/415439668.db2.gz ZXCLYOOJDPGGBH-AWEZNQCLSA-N 2 2 305.426 0.406 50 0 DCAALP Cn1ccnc1C[NH+]1CCCN(C(=O)[C@H]2CC[N@H+](C)C2)CC1 ZINC000075131356 415439672 /nfs/dbraw/zinc/43/96/72/415439672.db2.gz ZXCLYOOJDPGGBH-AWEZNQCLSA-N 2 2 305.426 0.406 50 0 DCAALP Cn1ccnc1C[NH+]1CCCN(C(=O)[C@H]2CC[N@@H+](C)C2)CC1 ZINC000075131356 415439675 /nfs/dbraw/zinc/43/96/75/415439675.db2.gz ZXCLYOOJDPGGBH-AWEZNQCLSA-N 2 2 305.426 0.406 50 0 DCAALP COCC[NH+]1CCN(c2cc([C@H]3CCOC3)[nH+]c(N)n2)CC1 ZINC000426551397 416774796 /nfs/dbraw/zinc/77/47/96/416774796.db2.gz XFQDEXWNWRITMN-LBPRGKRZSA-N 2 2 307.398 0.331 50 0 DCAALP Cn1cc[nH+]c1CN1CCN(C(=O)N[C@H]2CCC[N@H+](C)C2)CC1 ZINC000534592188 334294599 /nfs/dbraw/zinc/29/45/99/334294599.db2.gz WQWLQGARHLPDSE-AWEZNQCLSA-N 2 2 320.441 0.342 50 0 DCAALP Cn1cc[nH+]c1CN1CCN(C(=O)N[C@H]2CCC[N@@H+](C)C2)CC1 ZINC000534592188 334294601 /nfs/dbraw/zinc/29/46/01/334294601.db2.gz WQWLQGARHLPDSE-AWEZNQCLSA-N 2 2 320.441 0.342 50 0 DCAALP CC(C)=CC[C@]1(C(=O)N2CC[NH+](CCO)CC2)C[C@H]2CC[C@@H]1[NH2+]2 ZINC001704311099 1179968868 /nfs/dbraw/zinc/96/88/68/1179968868.db2.gz YCEDPQVFRIEXHD-RYRKJORJSA-N 2 2 321.465 0.990 50 0 DCAALP CNC(=O)c1cccnc1N1CC[N@H+](C)C2(CC[NH+](C)CC2)C1 ZINC001704337585 1179977469 /nfs/dbraw/zinc/97/74/69/1179977469.db2.gz AQKDYNFTUILRIT-UHFFFAOYSA-N 2 2 317.437 0.657 50 0 DCAALP CNC(=O)c1cccnc1N1CC[N@@H+](C)C2(CC[NH+](C)CC2)C1 ZINC001704337585 1179977474 /nfs/dbraw/zinc/97/74/74/1179977474.db2.gz AQKDYNFTUILRIT-UHFFFAOYSA-N 2 2 317.437 0.657 50 0 DCAALP COc1cc(N2CC[C@@]3(CO)CCC[N@H+](C)[C@@H]3C2)nc(N)[nH+]1 ZINC001704337786 1179977560 /nfs/dbraw/zinc/97/75/60/1179977560.db2.gz ZMHZFEPKNGHFAE-IAQYHMDHSA-N 2 2 307.398 0.350 50 0 DCAALP COc1cc(N2CC[C@@]3(CO)CCC[N@@H+](C)[C@@H]3C2)nc(N)[nH+]1 ZINC001704337786 1179977566 /nfs/dbraw/zinc/97/75/66/1179977566.db2.gz ZMHZFEPKNGHFAE-IAQYHMDHSA-N 2 2 307.398 0.350 50 0 DCAALP COCC[N@@H+]1CC[C@H](CN(C)c2cc3nncn3c(N)[nH+]2)C1 ZINC001506402072 1017256115 /nfs/dbraw/zinc/25/61/15/1017256115.db2.gz IHPRRADKISUIIQ-LLVKDONJSA-N 2 2 305.386 0.111 50 0 DCAALP COCC[N@H+]1CC[C@H](CN(C)c2cc3nncn3c(N)[nH+]2)C1 ZINC001506402072 1017256125 /nfs/dbraw/zinc/25/61/25/1017256125.db2.gz IHPRRADKISUIIQ-LLVKDONJSA-N 2 2 305.386 0.111 50 0 DCAALP Cc1c[nH+]ccc1NCCNC(=O)c1cn2c(n1)C[NH2+]CC2 ZINC000072149250 191054254 /nfs/dbraw/zinc/05/42/54/191054254.db2.gz OXGJTESGJQPEDA-UHFFFAOYSA-N 2 2 300.366 0.532 50 0 DCAALP O[C@]1(C[NH2+]Cc2csc(-c3ncccn3)n2)CCC[NH2+]C1 ZINC000072411935 191155654 /nfs/dbraw/zinc/15/56/54/191155654.db2.gz GAYXNTYJAINQPG-CQSZACIVSA-N 2 2 305.407 0.804 50 0 DCAALP CCc1cc(N2CC[NH+](C[C@]3(O)CCC[NH2+]C3)CC2)ncn1 ZINC000072421577 191158727 /nfs/dbraw/zinc/15/87/27/191158727.db2.gz LGRFQQXCFJKPIL-INIZCTEOSA-N 2 2 305.426 0.276 50 0 DCAALP c1cn(CC[NH+]2CCOCC2)c(-c2cc3n(n2)CC[NH2+]C3)n1 ZINC000072474854 191177059 /nfs/dbraw/zinc/17/70/59/191177059.db2.gz JENAVCYXMJNCTH-UHFFFAOYSA-N 2 2 302.382 0.182 50 0 DCAALP CC[N@H+](CCO)C[C@@H]1C[NH+](Cc2c(C)nn(C)c2C)C[C@@H]1CO ZINC000091434479 193054631 /nfs/dbraw/zinc/05/46/31/193054631.db2.gz GACDMDMWHDVKGV-HZPDHXFCSA-N 2 2 324.469 0.391 50 0 DCAALP CC[N@@H+](CCO)C[C@@H]1C[NH+](Cc2c(C)nn(C)c2C)C[C@@H]1CO ZINC000091434479 193054632 /nfs/dbraw/zinc/05/46/32/193054632.db2.gz GACDMDMWHDVKGV-HZPDHXFCSA-N 2 2 324.469 0.391 50 0 DCAALP CC[NH+](CCO)C[C@@H]1C[N@H+](Cc2c(C)nn(C)c2C)C[C@@H]1CO ZINC000091434479 193054633 /nfs/dbraw/zinc/05/46/33/193054633.db2.gz GACDMDMWHDVKGV-HZPDHXFCSA-N 2 2 324.469 0.391 50 0 DCAALP CC[NH+](CCO)C[C@@H]1C[N@@H+](Cc2c(C)nn(C)c2C)C[C@@H]1CO ZINC000091434479 193054634 /nfs/dbraw/zinc/05/46/34/193054634.db2.gz GACDMDMWHDVKGV-HZPDHXFCSA-N 2 2 324.469 0.391 50 0 DCAALP Cc1nn(C)c(N2CCOCC2)c1C[NH2+][C@H](C)Cn1cc[nH+]c1 ZINC000065474809 184351219 /nfs/dbraw/zinc/35/12/19/184351219.db2.gz JTWXLXPHEORLIN-CYBMUJFWSA-N 2 2 318.425 0.940 50 0 DCAALP CCN(Cc1[nH+]ccn1C)C(=O)C[C@@H]1C(=O)NCC[N@@H+]1C(C)C ZINC000065395317 184335435 /nfs/dbraw/zinc/33/54/35/184335435.db2.gz DOXXIFIEXOYLII-CYBMUJFWSA-N 2 2 321.425 0.368 50 0 DCAALP CCN(Cc1[nH+]ccn1C)C(=O)C[C@@H]1C(=O)NCC[N@H+]1C(C)C ZINC000065395317 184335437 /nfs/dbraw/zinc/33/54/37/184335437.db2.gz DOXXIFIEXOYLII-CYBMUJFWSA-N 2 2 321.425 0.368 50 0 DCAALP O=C(C[N@@H+]1CCC[C@H]([NH+]2CCCC2)CC1)NC(=O)NC1CC1 ZINC000089819069 395715365 /nfs/dbraw/zinc/71/53/65/395715365.db2.gz HTTHKGQFOHLDPN-AWEZNQCLSA-N 2 2 308.426 0.925 50 0 DCAALP O=C(C[N@H+]1CCC[C@H]([NH+]2CCCC2)CC1)NC(=O)NC1CC1 ZINC000089819069 395715366 /nfs/dbraw/zinc/71/53/66/395715366.db2.gz HTTHKGQFOHLDPN-AWEZNQCLSA-N 2 2 308.426 0.925 50 0 DCAALP CS(=O)(=O)NCC[N@@H+]1CC[C@@H]2[C@H](CCC[NH+]2C2CC2)C1 ZINC000095432368 395741041 /nfs/dbraw/zinc/74/10/41/395741041.db2.gz BGPPRHXOMFBJTR-TZMCWYRMSA-N 2 2 301.456 0.484 50 0 DCAALP CS(=O)(=O)NCC[N@H+]1CC[C@@H]2[C@H](CCC[NH+]2C2CC2)C1 ZINC000095432368 395741043 /nfs/dbraw/zinc/74/10/43/395741043.db2.gz BGPPRHXOMFBJTR-TZMCWYRMSA-N 2 2 301.456 0.484 50 0 DCAALP CS(=O)(=O)NCC[NH+]1CC[C@@H]2[C@H](CCC[N@@H+]2C2CC2)C1 ZINC000095432368 395741044 /nfs/dbraw/zinc/74/10/44/395741044.db2.gz BGPPRHXOMFBJTR-TZMCWYRMSA-N 2 2 301.456 0.484 50 0 DCAALP CS(=O)(=O)NCC[NH+]1CC[C@@H]2[C@H](CCC[N@H+]2C2CC2)C1 ZINC000095432368 395741046 /nfs/dbraw/zinc/74/10/46/395741046.db2.gz BGPPRHXOMFBJTR-TZMCWYRMSA-N 2 2 301.456 0.484 50 0 DCAALP CS(=O)(=O)NCC[N@@H+]1CC[C@H]2[C@H](CCC[NH+]2C2CC2)C1 ZINC000095432369 395741124 /nfs/dbraw/zinc/74/11/24/395741124.db2.gz BGPPRHXOMFBJTR-OCCSQVGLSA-N 2 2 301.456 0.484 50 0 DCAALP CS(=O)(=O)NCC[N@H+]1CC[C@H]2[C@H](CCC[NH+]2C2CC2)C1 ZINC000095432369 395741125 /nfs/dbraw/zinc/74/11/25/395741125.db2.gz BGPPRHXOMFBJTR-OCCSQVGLSA-N 2 2 301.456 0.484 50 0 DCAALP CS(=O)(=O)NCC[NH+]1CC[C@H]2[C@H](CCC[N@@H+]2C2CC2)C1 ZINC000095432369 395741127 /nfs/dbraw/zinc/74/11/27/395741127.db2.gz BGPPRHXOMFBJTR-OCCSQVGLSA-N 2 2 301.456 0.484 50 0 DCAALP CS(=O)(=O)NCC[NH+]1CC[C@H]2[C@H](CCC[N@H+]2C2CC2)C1 ZINC000095432369 395741129 /nfs/dbraw/zinc/74/11/29/395741129.db2.gz BGPPRHXOMFBJTR-OCCSQVGLSA-N 2 2 301.456 0.484 50 0 DCAALP CN(CC[NH+]1CCOCC1)c1cc(C2CC([NH3+])C2)nc(N)n1 ZINC000219968677 395846963 /nfs/dbraw/zinc/84/69/63/395846963.db2.gz PLFJKUWOTFVAHS-UHFFFAOYSA-N 2 2 306.414 0.032 50 0 DCAALP C[NH+](C)Cc1nc(C(=O)N[C@H]2[C@H]3CCO[C@H]3[C@@H]2[NH+](C)C)cs1 ZINC000222385853 395852643 /nfs/dbraw/zinc/85/26/43/395852643.db2.gz NLFRCHJJWJWLEV-GJQVQUKXSA-N 2 2 324.450 0.652 50 0 DCAALP C[C@H](C(=O)N1CC[NH+](C[C@@H](O)C(C)(C)C)CC1)n1cc[nH+]c1 ZINC000069770364 396089374 /nfs/dbraw/zinc/08/93/74/396089374.db2.gz BHIJCXRBSFKNMR-ZIAGYGMSSA-N 2 2 308.426 0.995 50 0 DCAALP C[C@H](C[NH+]1CCOCC1)NC(=O)NC[C@@H](c1ccco1)[NH+](C)C ZINC000044949299 415238915 /nfs/dbraw/zinc/23/89/15/415238915.db2.gz CBLDOLYUEWSAHL-KGLIPLIRSA-N 2 2 324.425 0.902 50 0 DCAALP CC(C)Cn1c[nH+]cc1CNC(=O)CN1CC[C@@H]([NH+](C)C)C1 ZINC000299793382 416069509 /nfs/dbraw/zinc/06/95/09/416069509.db2.gz IRFNAZYEMKKLNW-CQSZACIVSA-N 2 2 307.442 0.791 50 0 DCAALP CC(C)[C@H](NC(=O)N1CC[NH+](CCCO)CC1)c1[nH+]ccn1C ZINC000534633018 334308255 /nfs/dbraw/zinc/30/82/55/334308255.db2.gz BPQXLZJLVMSEHG-AWEZNQCLSA-N 2 2 323.441 0.827 50 0 DCAALP COCC[NH+]1CCN(C(=O)NCC2(Cn3cc[nH+]c3)CC2)CC1 ZINC000534653791 334312986 /nfs/dbraw/zinc/31/29/86/334312986.db2.gz AAMWSSRQPQUYBJ-UHFFFAOYSA-N 2 2 321.425 0.637 50 0 DCAALP O=C(NCC[N@H+]1CCC[C@@H](CO)C1)C1(Cn2cc[nH+]c2)CC1 ZINC000670452555 547096498 /nfs/dbraw/zinc/09/64/98/547096498.db2.gz HVEIHSQDBFWBPT-CQSZACIVSA-N 2 2 306.410 0.484 50 0 DCAALP O=C(NCC[N@@H+]1CCC[C@@H](CO)C1)C1(Cn2cc[nH+]c2)CC1 ZINC000670452555 547096499 /nfs/dbraw/zinc/09/64/99/547096499.db2.gz HVEIHSQDBFWBPT-CQSZACIVSA-N 2 2 306.410 0.484 50 0 DCAALP O=C(C1CC1)N1CCC([NH2+]CC[N@H+]2CCC[C@@H](CO)C2)CC1 ZINC000670459247 547098084 /nfs/dbraw/zinc/09/80/84/547098084.db2.gz XVNFVLAWHCPNID-CQSZACIVSA-N 2 2 309.454 0.681 50 0 DCAALP O=C(C1CC1)N1CCC([NH2+]CC[N@@H+]2CCC[C@@H](CO)C2)CC1 ZINC000670459247 547098086 /nfs/dbraw/zinc/09/80/86/547098086.db2.gz XVNFVLAWHCPNID-CQSZACIVSA-N 2 2 309.454 0.681 50 0 DCAALP Cc1c[nH]c(C[NH+]2CCC3(CC2)C[N@H+]([C@@H](C)C(N)=O)CCO3)n1 ZINC000952868526 768924276 /nfs/dbraw/zinc/92/42/76/768924276.db2.gz AYBNPRKZMHAHDG-ZDUSSCGKSA-N 2 2 321.425 0.259 50 0 DCAALP Cc1c[nH]c(C[NH+]2CCC3(CC2)C[N@@H+]([C@@H](C)C(N)=O)CCO3)n1 ZINC000952868526 768924280 /nfs/dbraw/zinc/92/42/80/768924280.db2.gz AYBNPRKZMHAHDG-ZDUSSCGKSA-N 2 2 321.425 0.259 50 0 DCAALP Cn1cc[nH+]c1CC[NH+]1CCC(c2nnc(CO)n2C)CC1 ZINC001529197930 1014519979 /nfs/dbraw/zinc/51/99/79/1014519979.db2.gz ZDNCULIHEIMTOD-UHFFFAOYSA-N 2 2 304.398 0.463 50 0 DCAALP c1cnn(C[C@H]2C[N@H+](Cc3cc4n(n3)CC[NH2+]C4)CCCO2)c1 ZINC000072153274 191056923 /nfs/dbraw/zinc/05/69/23/191056923.db2.gz SAIRLPFGIPYAGY-MRXNPFEDSA-N 2 2 316.409 0.474 50 0 DCAALP c1cnn(C[C@H]2C[N@@H+](Cc3cc4n(n3)CC[NH2+]C4)CCCO2)c1 ZINC000072153274 191056926 /nfs/dbraw/zinc/05/69/26/191056926.db2.gz SAIRLPFGIPYAGY-MRXNPFEDSA-N 2 2 316.409 0.474 50 0 DCAALP CCn1c[nH+]cc1CNC(=O)c1cc2n(n1)CCC[N@H+](C)C2 ZINC000065387040 184333786 /nfs/dbraw/zinc/33/37/86/184333786.db2.gz ZNBWNYURYNUILR-UHFFFAOYSA-N 2 2 302.382 0.865 50 0 DCAALP CCn1c[nH+]cc1CNC(=O)c1cc2n(n1)CCC[N@@H+](C)C2 ZINC000065387040 184333787 /nfs/dbraw/zinc/33/37/87/184333787.db2.gz ZNBWNYURYNUILR-UHFFFAOYSA-N 2 2 302.382 0.865 50 0 DCAALP O=C(NCCc1c[nH+]c[nH]1)[C@@]12C[NH2+]C[C@@H]1C[N@@H+](C1CCCC1)C2 ZINC000065431904 184344170 /nfs/dbraw/zinc/34/41/70/184344170.db2.gz GXCOXODGQDRTEO-CXAGYDPISA-N 3 2 317.437 0.532 50 0 DCAALP O=C(NCCc1c[nH+]c[nH]1)[C@@]12C[NH2+]C[C@@H]1C[N@H+](C1CCCC1)C2 ZINC000065431904 184344171 /nfs/dbraw/zinc/34/41/71/184344171.db2.gz GXCOXODGQDRTEO-CXAGYDPISA-N 3 2 317.437 0.532 50 0 DCAALP O=C(NCCc1c[nH]c[nH+]1)[C@@]12C[NH2+]C[C@@H]1C[N@@H+](C1CCCC1)C2 ZINC000065431904 184344173 /nfs/dbraw/zinc/34/41/73/184344173.db2.gz GXCOXODGQDRTEO-CXAGYDPISA-N 3 2 317.437 0.532 50 0 DCAALP O=C(NCCc1c[nH]c[nH+]1)[C@@]12C[NH2+]C[C@@H]1C[N@H+](C1CCCC1)C2 ZINC000065431904 184344175 /nfs/dbraw/zinc/34/41/75/184344175.db2.gz GXCOXODGQDRTEO-CXAGYDPISA-N 3 2 317.437 0.532 50 0 DCAALP O=C(NCCn1cc[nH+]c1)N1CC[NH+](Cc2cccnc2)CC1 ZINC000065449301 184346227 /nfs/dbraw/zinc/34/62/27/184346227.db2.gz UKJQGDYTBXHRQW-UHFFFAOYSA-N 2 2 314.393 0.806 50 0 DCAALP Cc1[nH+]ccn1Cc1cccc(CNC(=O)[C@H]2COCC[NH2+]2)c1 ZINC000237631711 257238676 /nfs/dbraw/zinc/23/86/76/257238676.db2.gz MOCMMNDWWJKWCK-MRXNPFEDSA-N 2 2 314.389 0.844 50 0 DCAALP COCCn1cnnc1CNc1cc(C2CC([NH3+])C2)[nH+]c(N)n1 ZINC000219408417 395845578 /nfs/dbraw/zinc/84/55/78/395845578.db2.gz ILBSXRFDCBTHOL-UHFFFAOYSA-N 2 2 318.385 0.114 50 0 DCAALP C[C@@H]1C[NH2+]CCN1C(=O)[C@H]1C[N@H+](Cc2ccccc2)CCO1 ZINC000125018013 395902455 /nfs/dbraw/zinc/90/24/55/395902455.db2.gz OVJXTSDOCDBLOL-GDBMZVCRSA-N 2 2 303.406 0.708 50 0 DCAALP C[C@@H]1C[NH2+]CCN1C(=O)[C@H]1C[N@@H+](Cc2ccccc2)CCO1 ZINC000125018013 395902460 /nfs/dbraw/zinc/90/24/60/395902460.db2.gz OVJXTSDOCDBLOL-GDBMZVCRSA-N 2 2 303.406 0.708 50 0 DCAALP CC(C)S(=O)(=O)N1CC[C@H]([NH2+]Cc2c[nH+]c[nH]2)[C@H](C)C1 ZINC000072300612 396130864 /nfs/dbraw/zinc/13/08/64/396130864.db2.gz FKAKSBACPDRJEI-YPMHNXCESA-N 2 2 300.428 0.948 50 0 DCAALP CC(=O)N1CCC[N@@H+]([C@H]2CN(Cc3[nH+]ccn3C)C[C@H]2C)CC1 ZINC000078896241 396256945 /nfs/dbraw/zinc/25/69/45/396256945.db2.gz FGNAURCBEZQFSG-ZBFHGGJFSA-N 2 2 319.453 0.795 50 0 DCAALP CC(=O)N1CCC[N@H+]([C@H]2CN(Cc3[nH+]ccn3C)C[C@H]2C)CC1 ZINC000078896241 396256948 /nfs/dbraw/zinc/25/69/48/396256948.db2.gz FGNAURCBEZQFSG-ZBFHGGJFSA-N 2 2 319.453 0.795 50 0 DCAALP C[C@H](CNS(=O)(=O)C1CC1)[NH2+]CCc1cn2ccccc2[nH+]1 ZINC000584892828 396634165 /nfs/dbraw/zinc/63/41/65/396634165.db2.gz JLHCSGUXLNFOKR-GFCCVEGCSA-N 2 2 322.434 0.937 50 0 DCAALP O=C1[C@@H]([NH2+]Cc2cccnc2)CCCN1CC[NH+]1CCOCC1 ZINC000096004736 415569045 /nfs/dbraw/zinc/56/90/45/415569045.db2.gz POUHZRRDMCHZEP-INIZCTEOSA-N 2 2 318.421 0.494 50 0 DCAALP C[NH+]1CCC([NH+]2CCC(c3nnc(CC(N)=O)[nH]3)CC2)CC1 ZINC000952976372 685600733 /nfs/dbraw/zinc/60/07/33/685600733.db2.gz FKCLNGSISBAZPZ-UHFFFAOYSA-N 2 2 306.414 0.106 50 0 DCAALP CN1CC[C@@]2(CN(CCn3cc[nH+]c3)CC[N@@H+]2C)CCC1=O ZINC000091706763 193095391 /nfs/dbraw/zinc/09/53/91/193095391.db2.gz QDWXWDHMQYMIAM-MRXNPFEDSA-N 2 2 305.426 0.512 50 0 DCAALP CN1CC[C@@]2(CN(CCn3cc[nH+]c3)CC[N@H+]2C)CCC1=O ZINC000091706763 193095393 /nfs/dbraw/zinc/09/53/93/193095393.db2.gz QDWXWDHMQYMIAM-MRXNPFEDSA-N 2 2 305.426 0.512 50 0 DCAALP C[NH+]1CCN(C2=[NH+][C@@H](C(=O)Nc3ccccc3)CC(=O)N2)CC1 ZINC000020419277 182215933 /nfs/dbraw/zinc/21/59/33/182215933.db2.gz LSJICHAQRDGWSD-CYBMUJFWSA-N 2 2 315.377 0.117 50 0 DCAALP Cc1cc[nH+]c(NCCNC(=O)[C@@H]2CCC[N@H+](CC(N)=O)C2)c1 ZINC000055269774 395915654 /nfs/dbraw/zinc/91/56/54/395915654.db2.gz NZHODRCSMPFYQU-CYBMUJFWSA-N 2 2 319.409 0.115 50 0 DCAALP Cc1cc[nH+]c(NCCNC(=O)[C@@H]2CCC[N@@H+](CC(N)=O)C2)c1 ZINC000055269774 395915657 /nfs/dbraw/zinc/91/56/57/395915657.db2.gz NZHODRCSMPFYQU-CYBMUJFWSA-N 2 2 319.409 0.115 50 0 DCAALP CCn1cc[nH+]c1CN1CC[N@@H+]([C@H]2CCN(C)C2=O)C[C@H]1C ZINC000241465968 395923765 /nfs/dbraw/zinc/92/37/65/395923765.db2.gz NTOAFTNPEHEJRW-KGLIPLIRSA-N 2 2 305.426 0.640 50 0 DCAALP CCn1cc[nH+]c1CN1CC[N@H+]([C@H]2CCN(C)C2=O)C[C@H]1C ZINC000241465968 395923769 /nfs/dbraw/zinc/92/37/69/395923769.db2.gz NTOAFTNPEHEJRW-KGLIPLIRSA-N 2 2 305.426 0.640 50 0 DCAALP C[C@@H](C(=O)N1CC[NH+](C[C@H](O)C(C)(C)C)CC1)n1cc[nH+]c1 ZINC000069770357 396089724 /nfs/dbraw/zinc/08/97/24/396089724.db2.gz BHIJCXRBSFKNMR-KBPBESRZSA-N 2 2 308.426 0.995 50 0 DCAALP Cc1ncccc1C[NH2+][C@@H]1CC(=O)N(CC[NH+]2CCOCC2)C1 ZINC000178906747 396213907 /nfs/dbraw/zinc/21/39/07/396213907.db2.gz VFTYCZORVSCEDR-MRXNPFEDSA-N 2 2 318.421 0.413 50 0 DCAALP Cc1ccc2c(c1)c(C[NH2+]C[C@]1(O)C[NH2+]CCOC1)nn2C ZINC000077342155 396219438 /nfs/dbraw/zinc/21/94/38/396219438.db2.gz ISLGEUBATAXLTG-MRXNPFEDSA-N 2 2 304.394 0.322 50 0 DCAALP CC[NH+]1CCN(c2[nH]c3cn(CCOC)c(=O)c-3c[nH+]2)CC1 ZINC000046087110 415256059 /nfs/dbraw/zinc/25/60/59/415256059.db2.gz YTBAQNFHPOGRGE-UHFFFAOYSA-N 2 2 305.382 0.221 50 0 DCAALP Cc1nonc1CNC(=O)[C@@H]1CCC[N@H+]1C1CC[NH+](C)CC1 ZINC000299801655 416070601 /nfs/dbraw/zinc/07/06/01/416070601.db2.gz ZRZJNBDOWPAYOU-AWEZNQCLSA-N 2 2 307.398 0.553 50 0 DCAALP Cc1nonc1CNC(=O)[C@@H]1CCC[N@@H+]1C1CC[NH+](C)CC1 ZINC000299801655 416070604 /nfs/dbraw/zinc/07/06/04/416070604.db2.gz ZRZJNBDOWPAYOU-AWEZNQCLSA-N 2 2 307.398 0.553 50 0 DCAALP Cn1cc[nH+]c1CN1CCN(C(=O)N[C@@H]2CCC[N@H+](C)C2)CC1 ZINC000534592189 334294549 /nfs/dbraw/zinc/29/45/49/334294549.db2.gz WQWLQGARHLPDSE-CQSZACIVSA-N 2 2 320.441 0.342 50 0 DCAALP Cn1cc[nH+]c1CN1CCN(C(=O)N[C@@H]2CCC[N@@H+](C)C2)CC1 ZINC000534592189 334294551 /nfs/dbraw/zinc/29/45/51/334294551.db2.gz WQWLQGARHLPDSE-CQSZACIVSA-N 2 2 320.441 0.342 50 0 DCAALP CNc1[nH+]cnc2c1cnn2C[C@H](O)C[NH+]1CCC(C)CC1 ZINC000193755187 664941165 /nfs/dbraw/zinc/94/11/65/664941165.db2.gz NLJNDANBSYMWCZ-GFCCVEGCSA-N 2 2 304.398 0.961 50 0 DCAALP COC(C[NH+]1CCN(C(=O)[C@H]([NH3+])c2ccccc2)CC1)OC ZINC000071747263 191020453 /nfs/dbraw/zinc/02/04/53/191020453.db2.gz KTCZDXUHLUTBDR-OAHLLOKOSA-N 2 2 307.394 0.450 50 0 DCAALP Cc1[nH+]ccn1CCN(C)c1nc(N2CC[C@@H](O)C2)cc[nH+]1 ZINC000106270949 194193244 /nfs/dbraw/zinc/19/32/44/194193244.db2.gz SNROZXAVZKLRTP-CYBMUJFWSA-N 2 2 302.382 0.689 50 0 DCAALP C[C@@H](C[NH+]1CCOCC1)Nc1cc(N2CCC[C@H]2CO)[nH+]cn1 ZINC000257365206 257257535 /nfs/dbraw/zinc/25/75/35/257257535.db2.gz KTKPXCQEOHSRHC-KBPBESRZSA-N 2 2 321.425 0.570 50 0 DCAALP Cn1cc[nH+]c1N1CC[NH+](CC(=O)N2CCCCCC2)CC1 ZINC000013694321 395688754 /nfs/dbraw/zinc/68/87/54/395688754.db2.gz CRSSJDPDPXQZFZ-UHFFFAOYSA-N 2 2 305.426 0.945 50 0 DCAALP CN(C[C@@H](O)CN1CC[NH+](C)CC1)c1[nH+]cnc2[nH]ccc21 ZINC000096405433 395752889 /nfs/dbraw/zinc/75/28/89/395752889.db2.gz RYNWLHNQJYJLTO-GFCCVEGCSA-N 2 2 304.398 0.002 50 0 DCAALP CN(C[C@@H](O)C[NH+]1CCN(C)CC1)c1[nH+]cnc2[nH]ccc21 ZINC000096405433 395752891 /nfs/dbraw/zinc/75/28/91/395752891.db2.gz RYNWLHNQJYJLTO-GFCCVEGCSA-N 2 2 304.398 0.002 50 0 DCAALP Nc1nc(NCCC[NH+]2CCOCC2)cc(C2CC(O)C2)[nH+]1 ZINC000219277696 395844704 /nfs/dbraw/zinc/84/47/04/395844704.db2.gz VVQLPMDLJCQTQO-UHFFFAOYSA-N 2 2 307.398 0.431 50 0 DCAALP CNC(=O)[C@@H]1C[C@@H](O)C[N@@H+]1C1CC[NH+](Cc2cccn2C)CC1 ZINC000257173983 396034079 /nfs/dbraw/zinc/03/40/79/396034079.db2.gz AYKFVZZZNBHYGA-CVEARBPZSA-N 2 2 320.437 0.171 50 0 DCAALP CNC(=O)[C@@H]1C[C@@H](O)C[N@H+]1C1CC[NH+](Cc2cccn2C)CC1 ZINC000257173983 396034081 /nfs/dbraw/zinc/03/40/81/396034081.db2.gz AYKFVZZZNBHYGA-CVEARBPZSA-N 2 2 320.437 0.171 50 0 DCAALP [NH3+]C[C@H]1CCN(C(=O)C[NH+]2CCN(c3ccccn3)CC2)C1 ZINC000178572665 396199535 /nfs/dbraw/zinc/19/95/35/396199535.db2.gz NKDBNTSMDHHJLD-CQSZACIVSA-N 2 2 303.410 0.011 50 0 DCAALP CN1CC[NH+](CCOc2ccccc2C[N@@H+]2CC[C@@H](O)C2)CC1 ZINC000215165981 416327097 /nfs/dbraw/zinc/32/70/97/416327097.db2.gz RHDQVWCQUSIUJD-QGZVFWFLSA-N 2 2 319.449 0.879 50 0 DCAALP [NH3+]C[C@H]1CCN(C(=O)c2cccc(C[NH+]3CCOCC3)c2)C1 ZINC000299740267 279655630 /nfs/dbraw/zinc/65/56/30/279655630.db2.gz XSWKMTAAOPHRNC-OAHLLOKOSA-N 2 2 303.406 0.940 50 0 DCAALP CCn1cncc1CNC(=O)[C@@H]1CCC[N@@H+]1C1CC[NH2+]CC1 ZINC000534593170 334294868 /nfs/dbraw/zinc/29/48/68/334294868.db2.gz ZKFZMVJFVUYMJL-HNNXBMFYSA-N 2 2 305.426 0.736 50 0 DCAALP CCn1cncc1CNC(=O)[C@@H]1CCC[N@H+]1C1CC[NH2+]CC1 ZINC000534593170 334294869 /nfs/dbraw/zinc/29/48/69/334294869.db2.gz ZKFZMVJFVUYMJL-HNNXBMFYSA-N 2 2 305.426 0.736 50 0 DCAALP CN(C)c1nc(N2CC[N@H+](C)[C@H](CCO)C2)c2c([nH+]1)CCCC2 ZINC000670442948 547091978 /nfs/dbraw/zinc/09/19/78/547091978.db2.gz JTCWJFUEVNVYFI-CYBMUJFWSA-N 2 2 319.453 0.924 50 0 DCAALP CN(C)c1nc(N2CC[N@@H+](C)[C@H](CCO)C2)c2c([nH+]1)CCCC2 ZINC000670442948 547091981 /nfs/dbraw/zinc/09/19/81/547091981.db2.gz JTCWJFUEVNVYFI-CYBMUJFWSA-N 2 2 319.453 0.924 50 0 DCAALP C[NH+](C)C1(CNC(=O)CCN2CCCC2=O)CC[NH+](C)CC1 ZINC000670463514 547098733 /nfs/dbraw/zinc/09/87/33/547098733.db2.gz XFPHFWXUAGZSRS-UHFFFAOYSA-N 2 2 310.442 0.141 50 0 DCAALP O=C(NCCc1[nH]cc[nH+]1)C1CC[NH+](C2CCOCC2)CC1 ZINC000426503610 661606285 /nfs/dbraw/zinc/60/62/85/661606285.db2.gz UGAPEQODGPPMER-UHFFFAOYSA-N 2 2 306.410 0.959 50 0 DCAALP CCc1c[nH+]c(C)nc1N1CC[NH2+][C@@H](C(=O)N2CCCC2)C1 ZINC000072121117 191041018 /nfs/dbraw/zinc/04/10/18/191041018.db2.gz CSSDKLLFKIJOCV-CQSZACIVSA-N 2 2 303.410 0.748 50 0 DCAALP CCc1ccc(CN2CC[NH2+][C@@H](C(=O)N3CC[NH+](C)CC3)C2)o1 ZINC000072169275 191068067 /nfs/dbraw/zinc/06/80/67/191068067.db2.gz URAJCYVDOKGVKW-MRXNPFEDSA-N 2 2 320.437 0.390 50 0 DCAALP CC(=O)N1CCC[N@H+](CC(=O)NC2CC[NH+](C3CC3)CC2)CC1 ZINC000042542369 183282607 /nfs/dbraw/zinc/28/26/07/183282607.db2.gz DQUNTLVNOXRSLE-UHFFFAOYSA-N 2 2 322.453 0.284 50 0 DCAALP CC(=O)N1CCC[N@@H+](CC(=O)NC2CC[NH+](C3CC3)CC2)CC1 ZINC000042542369 183282610 /nfs/dbraw/zinc/28/26/10/183282610.db2.gz DQUNTLVNOXRSLE-UHFFFAOYSA-N 2 2 322.453 0.284 50 0 DCAALP COC(=O)C[NH+]1CCC(Nc2nc(N(C)C)c(C)c[nH+]2)CC1 ZINC000065435227 184344749 /nfs/dbraw/zinc/34/47/49/184344749.db2.gz KBCWVDURVWONET-UHFFFAOYSA-N 2 2 307.398 0.900 50 0 DCAALP Cc1[nH+]ccn1CCN(C)c1nc(N2CC[C@H](O)C2)cc[nH+]1 ZINC000065492351 184354453 /nfs/dbraw/zinc/35/44/53/184354453.db2.gz SNROZXAVZKLRTP-ZDUSSCGKSA-N 2 2 302.382 0.689 50 0 DCAALP Cc1nn(C)c(N2CCOCC2)c1C[NH2+]C[C@@H]1CCC[N@@H+]1C ZINC000065478058 184352573 /nfs/dbraw/zinc/35/25/73/184352573.db2.gz HHCNLHXPHYTEKR-AWEZNQCLSA-N 2 2 307.442 0.749 50 0 DCAALP Cc1nn(C)c(N2CCOCC2)c1C[NH2+]C[C@@H]1CCC[N@H+]1C ZINC000065478058 184352575 /nfs/dbraw/zinc/35/25/75/184352575.db2.gz HHCNLHXPHYTEKR-AWEZNQCLSA-N 2 2 307.442 0.749 50 0 DCAALP Cc1ccc(C(=O)N2CC[N@H+](C)C3(CC[NH+](C)CC3)C2)c(=O)[nH]1 ZINC000067605451 292055808 /nfs/dbraw/zinc/05/58/08/292055808.db2.gz DRFWKPNVWMPQKG-UHFFFAOYSA-N 2 2 318.421 0.535 50 0 DCAALP Cc1ccc(C(=O)N2CC[N@@H+](C)C3(CC[NH+](C)CC3)C2)c(=O)[nH]1 ZINC000067605451 292055811 /nfs/dbraw/zinc/05/58/11/292055811.db2.gz DRFWKPNVWMPQKG-UHFFFAOYSA-N 2 2 318.421 0.535 50 0 DCAALP CC(=O)N1CCC[N@@H+]([C@@H]2CN(Cc3[nH]cc[nH+]3)C[C@@H]2C)CC1 ZINC000229922237 395876809 /nfs/dbraw/zinc/87/68/09/395876809.db2.gz DNCHFYDQPFATCK-DZGCQCFKSA-N 2 2 305.426 0.784 50 0 DCAALP CC(=O)N1CCC[N@H+]([C@@H]2CN(Cc3[nH]cc[nH+]3)C[C@@H]2C)CC1 ZINC000229922237 395876813 /nfs/dbraw/zinc/87/68/13/395876813.db2.gz DNCHFYDQPFATCK-DZGCQCFKSA-N 2 2 305.426 0.784 50 0 DCAALP CC[NH+](CC)CCN(C)c1cc(N2CCOCC2)[nH+]c(N)n1 ZINC000065492007 395994041 /nfs/dbraw/zinc/99/40/41/395994041.db2.gz OQZXBOCSMIWUAW-UHFFFAOYSA-N 2 2 308.430 0.673 50 0 DCAALP C[NH+]1CCN(C(=O)c2nn(CC3CC3)c3c2C[NH2+]CC3)CC1 ZINC000257195658 396036013 /nfs/dbraw/zinc/03/60/13/396036013.db2.gz WPBSYQHBNXHVEK-UHFFFAOYSA-N 2 2 303.410 0.326 50 0 DCAALP O=C1[C@H]([NH2+]Cc2cccnc2)CCCN1CC[NH+]1CCOCC1 ZINC000096004735 415569080 /nfs/dbraw/zinc/56/90/80/415569080.db2.gz POUHZRRDMCHZEP-MRXNPFEDSA-N 2 2 318.421 0.494 50 0 DCAALP C[NH+](C)C[C@H]1CCN(C(=O)NCC(C)(C)[NH+]2CCOCC2)C1 ZINC000129300956 337383158 /nfs/dbraw/zinc/38/31/58/337383158.db2.gz YCXKXRNNHGQUPP-CQSZACIVSA-N 2 2 312.458 0.690 50 0 DCAALP COCC[N@@H+]1CC[C@H](C[NH+](C)Cc2c(CO)cnc(C)c2O)C1 ZINC000952984715 685601946 /nfs/dbraw/zinc/60/19/46/685601946.db2.gz YZNDHOLUFGYZBM-CQSZACIVSA-N 2 2 323.437 0.988 50 0 DCAALP COCC[N@H+]1CC[C@H](C[NH+](C)Cc2c(CO)cnc(C)c2O)C1 ZINC000952984715 685601949 /nfs/dbraw/zinc/60/19/49/685601949.db2.gz YZNDHOLUFGYZBM-CQSZACIVSA-N 2 2 323.437 0.988 50 0 DCAALP COCC[NH+]1CC[C@H](C[N@H+](C)Cc2c(CO)cnc(C)c2O)C1 ZINC000952984715 685601951 /nfs/dbraw/zinc/60/19/51/685601951.db2.gz YZNDHOLUFGYZBM-CQSZACIVSA-N 2 2 323.437 0.988 50 0 DCAALP COCC[NH+]1CC[C@H](C[N@@H+](C)Cc2c(CO)cnc(C)c2O)C1 ZINC000952984715 685601953 /nfs/dbraw/zinc/60/19/53/685601953.db2.gz YZNDHOLUFGYZBM-CQSZACIVSA-N 2 2 323.437 0.988 50 0 DCAALP c1c(C[NH+]2CCC(Nc3ncccn3)CC2)nn2c1C[NH2+]CC2 ZINC000072166721 191067059 /nfs/dbraw/zinc/06/70/59/191067059.db2.gz QJMDAZLQJYNHLD-UHFFFAOYSA-N 2 2 313.409 0.853 50 0 DCAALP C[C@H](C[NH+]1CCOCC1)Nc1cc(N2CCC[C@@H]2CO)[nH+]cn1 ZINC000072276126 191098954 /nfs/dbraw/zinc/09/89/54/191098954.db2.gz KTKPXCQEOHSRHC-ZIAGYGMSSA-N 2 2 321.425 0.570 50 0 DCAALP O=C1CCC2(CC[NH+](CCn3cc[nH+]c3)CC2)CN1CCCO ZINC000092037145 284784944 /nfs/dbraw/zinc/78/49/44/284784944.db2.gz FDPSNIKCUGZKFK-UHFFFAOYSA-N 2 2 320.437 0.970 50 0 DCAALP O=C(Cn1ccc([C@H]2CCC[NH2+]C2)n1)NCCn1cc[nH+]c1 ZINC000426740481 257243608 /nfs/dbraw/zinc/24/36/08/257243608.db2.gz KWFUPMZPQBQFCF-ZDUSSCGKSA-N 2 2 302.382 0.363 50 0 DCAALP CCOC(=O)C1=C(O)NC(N2CC[NH+](CC)CC2)=[NH+][C@@H]1C(C)C ZINC000033350740 395717008 /nfs/dbraw/zinc/71/70/08/395717008.db2.gz JNCVFDFYSNHOTQ-QWHCGFSZSA-N 2 2 324.425 0.314 50 0 DCAALP CCOC(=O)C1=C(O)[NH+]=C(N2CC[NH+](CC)CC2)N[C@@H]1C(C)C ZINC000033350740 395717009 /nfs/dbraw/zinc/71/70/09/395717009.db2.gz JNCVFDFYSNHOTQ-QWHCGFSZSA-N 2 2 324.425 0.314 50 0 DCAALP CCn1c(C[NH+]2CCC(NC(C)=O)CC2)nnc1[C@H]1C[C@H]([NH3+])C1 ZINC000244874352 395925671 /nfs/dbraw/zinc/92/56/71/395925671.db2.gz WZWLKQNYAQPWFV-JOCQHMNTSA-N 2 2 320.441 0.603 50 0 DCAALP Cc1ccc(-c2n[nH]cc2C[NH2+]CC(=O)N2CC[NH+](C)CC2)o1 ZINC000071837123 396117684 /nfs/dbraw/zinc/11/76/84/396117684.db2.gz VFZQGZYTTLOLND-UHFFFAOYSA-N 2 2 317.393 0.842 50 0 DCAALP C(c1nnnn1C1CC1)[NH+]1CCC(C[NH+]2CCOCC2)CC1 ZINC000048232195 415287107 /nfs/dbraw/zinc/28/71/07/415287107.db2.gz IQLZXOZYXYFMCP-UHFFFAOYSA-N 2 2 306.414 0.552 50 0 DCAALP COc1ccccc1N1CC[N@H+](C[C@H]2[C@@H]3C[NH2+]C[C@H]23)CC1=O ZINC000102856445 415600880 /nfs/dbraw/zinc/60/08/80/415600880.db2.gz YRJCOSYWODBPEP-WDNDVIMCSA-N 2 2 301.390 0.809 50 0 DCAALP COc1ccccc1N1CC[N@@H+](C[C@H]2[C@@H]3C[NH2+]C[C@H]23)CC1=O ZINC000102856445 415600885 /nfs/dbraw/zinc/60/08/85/415600885.db2.gz YRJCOSYWODBPEP-WDNDVIMCSA-N 2 2 301.390 0.809 50 0 DCAALP C[C@@H](CNc1cc(N2CCC[C@H]2CO)[nH+]cn1)[NH+]1CCOCC1 ZINC000106905882 415650833 /nfs/dbraw/zinc/65/08/33/415650833.db2.gz WIMCNWSAXYBZTD-KBPBESRZSA-N 2 2 321.425 0.570 50 0 DCAALP [NH3+][C@H]1CCN(Cc2cccc(OCC[NH+]3CCOCC3)c2)C1 ZINC000215291947 416327103 /nfs/dbraw/zinc/32/71/03/416327103.db2.gz AFBXNWCQVOUNGX-INIZCTEOSA-N 2 2 305.422 0.931 50 0 DCAALP C[C@H](CCC(=O)NCc1ccc[nH+]c1N)[NH+]1CCN(C)CC1 ZINC000244724383 416330886 /nfs/dbraw/zinc/33/08/86/416330886.db2.gz MSWAMPLJGFGHET-CYBMUJFWSA-N 2 2 305.426 0.696 50 0 DCAALP Cc1nn(C)c2nc[nH+]c(N3CCC(O)(C[NH+](C)C)CC3)c12 ZINC000072424066 279209826 /nfs/dbraw/zinc/20/98/26/279209826.db2.gz XAQDQCHUOJNJGZ-UHFFFAOYSA-N 2 2 304.398 0.565 50 0 DCAALP C[C@H](C[N@H+](C)CCO)[NH2+]CCn1ncc2ccccc2c1=O ZINC000534661970 334322289 /nfs/dbraw/zinc/32/22/89/334322289.db2.gz WBDUAHICYXMOMS-CYBMUJFWSA-N 2 2 304.394 0.299 50 0 DCAALP C[C@H](C[N@@H+](C)CCO)[NH2+]CCn1ncc2ccccc2c1=O ZINC000534661970 334322290 /nfs/dbraw/zinc/32/22/90/334322290.db2.gz WBDUAHICYXMOMS-CYBMUJFWSA-N 2 2 304.394 0.299 50 0 DCAALP CN1CC2(CCC1=O)CC[NH+](CC(=O)N1CC[NH+](C)CC1)CC2 ZINC000823788664 758275018 /nfs/dbraw/zinc/27/50/18/758275018.db2.gz OBEYUROFGDXVRA-UHFFFAOYSA-N 2 2 322.453 0.095 50 0 DCAALP Cc1cc(CNC(=O)[C@@H]2CC(=O)N(CC[NH+](C)C)C2)cc(C)[nH+]1 ZINC000095507989 185375970 /nfs/dbraw/zinc/37/59/70/185375970.db2.gz IROSRMOLJAGHEE-OAHLLOKOSA-N 2 2 318.421 0.725 50 0 DCAALP C[NH+](C)C[C@]1(O)CCN(C(=O)C[N@H+](C)Cc2ccncc2)C1 ZINC000072168729 191067956 /nfs/dbraw/zinc/06/79/56/191067956.db2.gz ZEXXKFFFPBFWGU-MRXNPFEDSA-N 2 2 306.410 0.038 50 0 DCAALP C[NH+](C)C[C@]1(O)CCN(C(=O)C[N@@H+](C)Cc2ccncc2)C1 ZINC000072168729 191067957 /nfs/dbraw/zinc/06/79/57/191067957.db2.gz ZEXXKFFFPBFWGU-MRXNPFEDSA-N 2 2 306.410 0.038 50 0 DCAALP CSCC[C@H]([NH3+])C(=O)N1CC[NH+](Cc2ccncc2)CC1 ZINC000040464491 183071555 /nfs/dbraw/zinc/07/15/55/183071555.db2.gz LPJIKDRIRGRKNO-AWEZNQCLSA-N 2 2 308.451 0.806 50 0 DCAALP Cc1cc(C)n([C@@H](C)CNC(=O)C[N@H+](C)C2CC[NH2+]CC2)n1 ZINC000216482603 257273716 /nfs/dbraw/zinc/27/37/16/257273716.db2.gz OREJMRKEDIYLJT-AWEZNQCLSA-N 2 2 307.442 0.861 50 0 DCAALP Cc1cc(C)n([C@@H](C)CNC(=O)C[N@@H+](C)C2CC[NH2+]CC2)n1 ZINC000216482603 257273717 /nfs/dbraw/zinc/27/37/17/257273717.db2.gz OREJMRKEDIYLJT-AWEZNQCLSA-N 2 2 307.442 0.861 50 0 DCAALP COC(=O)[C@@H]1C[C@@H](O)C[N@@H+]1CCn1c(C)nc2ccccc21 ZINC000225352857 395859191 /nfs/dbraw/zinc/85/91/91/395859191.db2.gz QSCZAIWNYNDGKZ-DOMZBBRYSA-N 2 2 303.362 0.953 50 0 DCAALP COC(=O)[C@@H]1C[C@@H](O)C[N@H+]1CCn1c(C)nc2ccccc21 ZINC000225352857 395859192 /nfs/dbraw/zinc/85/91/92/395859192.db2.gz QSCZAIWNYNDGKZ-DOMZBBRYSA-N 2 2 303.362 0.953 50 0 DCAALP COC(=O)[C@@H]1C[C@@H](O)C[N@@H+]1CCn1c(C)[nH+]c2ccccc21 ZINC000225352857 395859196 /nfs/dbraw/zinc/85/91/96/395859196.db2.gz QSCZAIWNYNDGKZ-DOMZBBRYSA-N 2 2 303.362 0.953 50 0 DCAALP COC(=O)[C@@H]1C[C@@H](O)C[N@H+]1CCn1c(C)[nH+]c2ccccc21 ZINC000225352857 395859199 /nfs/dbraw/zinc/85/91/99/395859199.db2.gz QSCZAIWNYNDGKZ-DOMZBBRYSA-N 2 2 303.362 0.953 50 0 DCAALP [NH3+][C@H]1[C@@H]2CC[C@H]1C[N@@H+](Cc1cc(=O)n3cccc(O)c3n1)C2 ZINC000244900266 395926794 /nfs/dbraw/zinc/92/67/94/395926794.db2.gz ZYUWJEXGBFKTJF-HBYGRHMLSA-N 2 2 300.362 0.569 50 0 DCAALP [NH3+][C@H]1[C@@H]2CC[C@H]1C[N@H+](Cc1cc(=O)n3cccc(O)c3n1)C2 ZINC000244900266 395926798 /nfs/dbraw/zinc/92/67/98/395926798.db2.gz ZYUWJEXGBFKTJF-HBYGRHMLSA-N 2 2 300.362 0.569 50 0 DCAALP CCOc1ccc(C[N@@H+]2CC[C@H](NC(=O)C[NH+](C)C)C2)cn1 ZINC000065267463 395991987 /nfs/dbraw/zinc/99/19/87/395991987.db2.gz SFOUONQNWQVGLU-AWEZNQCLSA-N 2 2 306.410 0.732 50 0 DCAALP CCOc1ccc(C[N@H+]2CC[C@H](NC(=O)C[NH+](C)C)C2)cn1 ZINC000065267463 395991990 /nfs/dbraw/zinc/99/19/90/395991990.db2.gz SFOUONQNWQVGLU-AWEZNQCLSA-N 2 2 306.410 0.732 50 0 DCAALP C[C@@H](O)C[NH+]1CCN(C(=O)C[N@H+](C)Cc2ccccc2)CC1 ZINC000069870698 396093096 /nfs/dbraw/zinc/09/30/96/396093096.db2.gz AIWBBFSBVHPFLT-OAHLLOKOSA-N 2 2 305.422 0.643 50 0 DCAALP C[C@@H](O)C[NH+]1CCN(C(=O)C[N@@H+](C)Cc2ccccc2)CC1 ZINC000069870698 396093099 /nfs/dbraw/zinc/09/30/99/396093099.db2.gz AIWBBFSBVHPFLT-OAHLLOKOSA-N 2 2 305.422 0.643 50 0 DCAALP C[N@H+](CCO)CC(=O)NCC1([NH+]2CCOCC2)CCCCC1 ZINC000070924587 396106671 /nfs/dbraw/zinc/10/66/71/396106671.db2.gz ASPFWRYPIUNMEN-UHFFFAOYSA-N 2 2 313.442 0.062 50 0 DCAALP C[N@@H+](CCO)CC(=O)NCC1([NH+]2CCOCC2)CCCCC1 ZINC000070924587 396106674 /nfs/dbraw/zinc/10/66/74/396106674.db2.gz ASPFWRYPIUNMEN-UHFFFAOYSA-N 2 2 313.442 0.062 50 0 DCAALP Cc1ccc[nH+]c1N1CCN(C(=O)C[N@@H+]2CCC[C@@H](O)C2)CC1 ZINC000077379614 396220382 /nfs/dbraw/zinc/22/03/82/396220382.db2.gz MIOGIFKFFXHSIS-OAHLLOKOSA-N 2 2 318.421 0.495 50 0 DCAALP Cc1ccc[nH+]c1N1CCN(C(=O)C[N@H+]2CCC[C@@H](O)C2)CC1 ZINC000077379614 396220383 /nfs/dbraw/zinc/22/03/83/396220383.db2.gz MIOGIFKFFXHSIS-OAHLLOKOSA-N 2 2 318.421 0.495 50 0 DCAALP C[N@H+](Cc1ccc2nsnc2c1)C[C@@]1(O)C[NH2+]CCOC1 ZINC000077406765 396221292 /nfs/dbraw/zinc/22/12/92/396221292.db2.gz VJPNMXQSECHIQC-AWEZNQCLSA-N 2 2 308.407 0.474 50 0 DCAALP C[N@@H+](Cc1ccc2nsnc2c1)C[C@@]1(O)C[NH2+]CCOC1 ZINC000077406765 396221296 /nfs/dbraw/zinc/22/12/96/396221296.db2.gz VJPNMXQSECHIQC-AWEZNQCLSA-N 2 2 308.407 0.474 50 0 DCAALP C[N@H+](Cc1cc(-c2cccs2)n[nH]1)C[C@@]1(O)C[NH2+]CCOC1 ZINC000077437311 396222368 /nfs/dbraw/zinc/22/23/68/396222368.db2.gz WZOBKBHMUARNSK-HNNXBMFYSA-N 2 2 322.434 0.921 50 0 DCAALP C[N@@H+](Cc1cc(-c2cccs2)n[nH]1)C[C@@]1(O)C[NH2+]CCOC1 ZINC000077437311 396222373 /nfs/dbraw/zinc/22/23/73/396222373.db2.gz WZOBKBHMUARNSK-HNNXBMFYSA-N 2 2 322.434 0.921 50 0 DCAALP CC[N@@H+]1CCC[C@@](O)(C[NH+]2CCN(c3cnccn3)CC2)C1 ZINC000046087865 415256814 /nfs/dbraw/zinc/25/68/14/415256814.db2.gz QWYCQIMYMCWPTJ-INIZCTEOSA-N 2 2 305.426 0.445 50 0 DCAALP CC[N@H+]1CCC[C@@](O)(C[NH+]2CCN(c3cnccn3)CC2)C1 ZINC000046087865 415256820 /nfs/dbraw/zinc/25/68/20/415256820.db2.gz QWYCQIMYMCWPTJ-INIZCTEOSA-N 2 2 305.426 0.445 50 0 DCAALP Nc1nc(N2CCC(c3nn[nH]n3)CC2)cc([C@H]2C[C@@H]([NH3+])C2)[nH+]1 ZINC000244724521 416330977 /nfs/dbraw/zinc/33/09/77/416330977.db2.gz MVVALBADNRHVJK-AOOOYVTPSA-N 2 2 315.385 0.161 50 0 DCAALP Nc1nc(NCC[NH+]2CCC(CO)CC2)cc(NC2CC2)[nH+]1 ZINC000584898629 416516789 /nfs/dbraw/zinc/51/67/89/416516789.db2.gz SLURGOPGJWYNQL-UHFFFAOYSA-N 2 2 306.414 0.171 50 0 DCAALP Cc1[nH+]ccn1CCCNc1cc([C@@H]2CCOC2)[nH+]c(N)n1 ZINC000426406295 416766501 /nfs/dbraw/zinc/76/65/01/416766501.db2.gz OQNQTNCFAAWCKA-GFCCVEGCSA-N 2 2 302.382 0.992 50 0 DCAALP CN(C)S(=O)(=O)N1CCC[C@@H]([N@H+](C)CCC[NH+](C)C)C1 ZINC000015076253 661567985 /nfs/dbraw/zinc/56/79/85/661567985.db2.gz YLPGCYBYHVGSJG-CYBMUJFWSA-N 2 2 306.476 0.141 50 0 DCAALP CN(C)S(=O)(=O)N1CCC[C@@H]([N@@H+](C)CCC[NH+](C)C)C1 ZINC000015076253 661567988 /nfs/dbraw/zinc/56/79/88/661567988.db2.gz YLPGCYBYHVGSJG-CYBMUJFWSA-N 2 2 306.476 0.141 50 0 DCAALP O=C(Cn1nccc1[C@H]1CCC[NH2+]C1)N1CCn2c[nH+]cc2C1 ZINC000426661182 661688468 /nfs/dbraw/zinc/68/84/68/661688468.db2.gz GDVWYHCPIIAHRW-ZDUSSCGKSA-N 2 2 314.393 0.589 50 0 DCAALP NC(=O)Cn1cc[nH+]c1[C@@H]1CCCN(C(=O)C[NH+]2CCCC2)C1 ZINC000095497521 185374452 /nfs/dbraw/zinc/37/44/52/185374452.db2.gz GYYNHVZTJOCQGW-CYBMUJFWSA-N 2 2 319.409 0.170 50 0 DCAALP C[NH+](C)C1CC[NH+](CCNC(=O)NCc2cccnc2)CC1 ZINC000095407375 185356303 /nfs/dbraw/zinc/35/63/03/185356303.db2.gz NDSXGEYRFOFVKT-UHFFFAOYSA-N 2 2 305.426 0.907 50 0 DCAALP COCCNC(=O)NCC1([NH+]2CCCCC2)CC[NH+](C)CC1 ZINC000080599358 192171826 /nfs/dbraw/zinc/17/18/26/192171826.db2.gz DHJXRMPPGOEIEE-UHFFFAOYSA-N 2 2 312.458 0.882 50 0 DCAALP C[NH+]1CCN(C(=O)C[N@@H+]2CCC[C@](CO)(CC3CC3)C2)CC1 ZINC000091966570 193133858 /nfs/dbraw/zinc/13/38/58/193133858.db2.gz GQQCPROLXJLGMA-KRWDZBQOSA-N 2 2 309.454 0.635 50 0 DCAALP C[NH+]1CCN(C(=O)C[N@H+]2CCC[C@](CO)(CC3CC3)C2)CC1 ZINC000091966570 193133860 /nfs/dbraw/zinc/13/38/60/193133860.db2.gz GQQCPROLXJLGMA-KRWDZBQOSA-N 2 2 309.454 0.635 50 0 DCAALP COCC[N@@H+]1CCCN(C(=O)N[C@@H](C)Cn2cc[nH+]c2)CC1 ZINC000065437105 184345767 /nfs/dbraw/zinc/34/57/67/184345767.db2.gz HYESJBYOIXTDBL-AWEZNQCLSA-N 2 2 309.414 0.635 50 0 DCAALP COCC[N@H+]1CCCN(C(=O)N[C@@H](C)Cn2cc[nH+]c2)CC1 ZINC000065437105 184345769 /nfs/dbraw/zinc/34/57/69/184345769.db2.gz HYESJBYOIXTDBL-AWEZNQCLSA-N 2 2 309.414 0.635 50 0 DCAALP O=C(C[NH2+]C1CC1)N1CC[N@H+](Cc2ccccc2F)C[C@@H](O)C1 ZINC000097759436 395760224 /nfs/dbraw/zinc/76/02/24/395760224.db2.gz HGEJZFFZXQRIKO-OAHLLOKOSA-N 2 2 321.396 0.583 50 0 DCAALP O=C(C[NH2+]C1CC1)N1CC[N@@H+](Cc2ccccc2F)C[C@@H](O)C1 ZINC000097759436 395760226 /nfs/dbraw/zinc/76/02/26/395760226.db2.gz HGEJZFFZXQRIKO-OAHLLOKOSA-N 2 2 321.396 0.583 50 0 DCAALP C[C@H](Cn1cc[nH+]c1)[NH2+]CCn1[nH]c(=O)c2ccccc2c1=O ZINC000067954753 396040811 /nfs/dbraw/zinc/04/08/11/396040811.db2.gz SRDLPOBVVFWGMS-GFCCVEGCSA-N 2 2 313.361 0.977 50 0 DCAALP Cc1c[nH]c(CN(C)C(=O)[C@@H]2CC(=O)N(CC[NH+](C)C)C2)[nH+]1 ZINC000095363294 415551801 /nfs/dbraw/zinc/55/18/01/415551801.db2.gz VQTCCHMUMLAPPA-GFCCVEGCSA-N 2 2 307.398 0.087 50 0 DCAALP Cn1cc(C[N@H+](C[C@@]2(O)C[NH2+]CCOC2)C2CCCCC2)cn1 ZINC000077489502 294233456 /nfs/dbraw/zinc/23/34/56/294233456.db2.gz KSWLQCMYVNYMBU-KRWDZBQOSA-N 2 2 322.453 0.906 50 0 DCAALP Cn1cc(C[N@@H+](C[C@@]2(O)C[NH2+]CCOC2)C2CCCCC2)cn1 ZINC000077489502 294233468 /nfs/dbraw/zinc/23/34/68/294233468.db2.gz KSWLQCMYVNYMBU-KRWDZBQOSA-N 2 2 322.453 0.906 50 0 DCAALP [NH3+][C@H]1C[NH2+][C@H](C(=O)N(Cc2cccnc2)Cc2cccnc2)C1 ZINC000067852129 685070531 /nfs/dbraw/zinc/07/05/31/685070531.db2.gz JSJHERLMCLYNQY-CVEARBPZSA-N 2 2 311.389 0.695 50 0 DCAALP CSc1nc(N)cc(NCCC[N@@H+]2CCC[C@H](C(N)=O)C2)[nH+]1 ZINC001529134323 1014502344 /nfs/dbraw/zinc/50/23/44/1014502344.db2.gz VYVZVCAKUSPUGP-JTQLQIEISA-N 2 2 324.454 0.780 50 0 DCAALP CSc1nc(N)cc(NCCC[N@H+]2CCC[C@H](C(N)=O)C2)[nH+]1 ZINC001529134323 1014502352 /nfs/dbraw/zinc/50/23/52/1014502352.db2.gz VYVZVCAKUSPUGP-JTQLQIEISA-N 2 2 324.454 0.780 50 0 DCAALP CSc1nc(N)cc(NCCC[N@@H+]2CCC[C@@H](C(N)=O)C2)[nH+]1 ZINC001529134324 1014503285 /nfs/dbraw/zinc/50/32/85/1014503285.db2.gz VYVZVCAKUSPUGP-SNVBAGLBSA-N 2 2 324.454 0.780 50 0 DCAALP CSc1nc(N)cc(NCCC[N@H+]2CCC[C@@H](C(N)=O)C2)[nH+]1 ZINC001529134324 1014503295 /nfs/dbraw/zinc/50/32/95/1014503295.db2.gz VYVZVCAKUSPUGP-SNVBAGLBSA-N 2 2 324.454 0.780 50 0 DCAALP Cn1cc[nH+]c1[C@@H]1CCCN(C(=O)CN2CCC[N@H+](C)CC2)C1 ZINC000095506263 185375510 /nfs/dbraw/zinc/37/55/10/185375510.db2.gz LPNAIAPRFAEKMB-OAHLLOKOSA-N 2 2 319.453 0.764 50 0 DCAALP Cn1cc[nH+]c1[C@@H]1CCCN(C(=O)CN2CCC[N@@H+](C)CC2)C1 ZINC000095506263 185375511 /nfs/dbraw/zinc/37/55/11/185375511.db2.gz LPNAIAPRFAEKMB-OAHLLOKOSA-N 2 2 319.453 0.764 50 0 DCAALP Cn1c(C[NH+]2CCC3(CNC(=O)O3)CC2)nnc1[C@H]1C[C@@H]([NH3+])C1 ZINC000253378395 186302609 /nfs/dbraw/zinc/30/26/09/186302609.db2.gz CMOISRYHQBRKPZ-PHIMTYICSA-N 2 2 320.397 0.094 50 0 DCAALP Cc1nc(N[C@H]2C[N@H+](CCS(C)(=O)=O)C[C@@H]2C2CC2)cc[nH+]1 ZINC000091494342 193063938 /nfs/dbraw/zinc/06/39/38/193063938.db2.gz IHMIUBGHIRXRCW-KGLIPLIRSA-N 2 2 324.450 0.952 50 0 DCAALP Cc1nc(N[C@H]2C[N@@H+](CCS(C)(=O)=O)C[C@@H]2C2CC2)cc[nH+]1 ZINC000091494342 193063940 /nfs/dbraw/zinc/06/39/40/193063940.db2.gz IHMIUBGHIRXRCW-KGLIPLIRSA-N 2 2 324.450 0.952 50 0 DCAALP OC[C@@H]1C[C@H](C[NH+]2CCOCC2)C[N@H+](Cc2ccncc2)C1 ZINC000091680018 193090683 /nfs/dbraw/zinc/09/06/83/193090683.db2.gz JYESZTOFJVDRGV-IAGOWNOFSA-N 2 2 305.422 0.844 50 0 DCAALP OC[C@@H]1C[C@H](C[NH+]2CCOCC2)C[N@@H+](Cc2ccncc2)C1 ZINC000091680018 193090684 /nfs/dbraw/zinc/09/06/84/193090684.db2.gz JYESZTOFJVDRGV-IAGOWNOFSA-N 2 2 305.422 0.844 50 0 DCAALP C[N@@H+]1CCN(C(=O)CCc2ccncc2)CC12CC[NH2+]CC2 ZINC000097797487 395761036 /nfs/dbraw/zinc/76/10/36/395761036.db2.gz QOJJQOZVSOULGX-UHFFFAOYSA-N 2 2 302.422 0.910 50 0 DCAALP C[N@H+]1CCN(C(=O)CCc2ccncc2)CC12CC[NH2+]CC2 ZINC000097797487 395761037 /nfs/dbraw/zinc/76/10/37/395761037.db2.gz QOJJQOZVSOULGX-UHFFFAOYSA-N 2 2 302.422 0.910 50 0 DCAALP C[N@H+](CCO)C1CCN(c2cc(C3CC([NH3+])C3)[nH+]c(N)n2)CC1 ZINC000219142093 395844469 /nfs/dbraw/zinc/84/44/69/395844469.db2.gz AAUFVWVJUJXAPS-UHFFFAOYSA-N 3 2 320.441 0.156 50 0 DCAALP C[N@@H+](CCO)C1CCN(c2cc(C3CC([NH3+])C3)[nH+]c(N)n2)CC1 ZINC000219142093 395844472 /nfs/dbraw/zinc/84/44/72/395844472.db2.gz AAUFVWVJUJXAPS-UHFFFAOYSA-N 3 2 320.441 0.156 50 0 DCAALP CCO[C@H]1C[N@H+](C)C[C@@H]1NC(=O)C[NH+](C)Cc1ccccn1 ZINC000219106729 395844610 /nfs/dbraw/zinc/84/46/10/395844610.db2.gz OGIKBQVTQVGCBH-GJZGRUSLSA-N 2 2 306.410 0.349 50 0 DCAALP CCO[C@H]1C[N@@H+](C)C[C@@H]1NC(=O)C[NH+](C)Cc1ccccn1 ZINC000219106729 395844614 /nfs/dbraw/zinc/84/46/14/395844614.db2.gz OGIKBQVTQVGCBH-GJZGRUSLSA-N 2 2 306.410 0.349 50 0 DCAALP CCO[C@H]1C[NH+](C)C[C@@H]1NC(=O)C[N@H+](C)Cc1ccccn1 ZINC000219106729 395844617 /nfs/dbraw/zinc/84/46/17/395844617.db2.gz OGIKBQVTQVGCBH-GJZGRUSLSA-N 2 2 306.410 0.349 50 0 DCAALP CCO[C@H]1C[NH+](C)C[C@@H]1NC(=O)C[N@@H+](C)Cc1ccccn1 ZINC000219106729 395844618 /nfs/dbraw/zinc/84/46/18/395844618.db2.gz OGIKBQVTQVGCBH-GJZGRUSLSA-N 2 2 306.410 0.349 50 0 DCAALP CN1CC[NH+](CCC(=O)N2CCC[C@H](Cn3cc[nH+]c3)C2)CC1 ZINC000220465750 395848949 /nfs/dbraw/zinc/84/89/49/395848949.db2.gz AFECITHLZNDHPH-MRXNPFEDSA-N 2 2 319.453 0.759 50 0 DCAALP C[NH+]1CCN(CCC(=O)N2CCC[C@H](Cn3cc[nH+]c3)C2)CC1 ZINC000220465750 395848951 /nfs/dbraw/zinc/84/89/51/395848951.db2.gz AFECITHLZNDHPH-MRXNPFEDSA-N 2 2 319.453 0.759 50 0 DCAALP CC[C@H](CO)[NH+]1CCN(c2cc(N3CCCC3)[nH+]cn2)CC1 ZINC000253430444 396028529 /nfs/dbraw/zinc/02/85/29/396028529.db2.gz FGCHNYNYUUBYSQ-CQSZACIVSA-N 2 2 305.426 0.970 50 0 DCAALP C[NH+](C)C1(CNC(=O)[C@H](O)c2ccccc2)CC[NH+](C)CC1 ZINC000584891091 396634161 /nfs/dbraw/zinc/63/41/61/396634161.db2.gz KKSZWZRPODVRRR-OAHLLOKOSA-N 2 2 305.422 0.862 50 0 DCAALP C1=CC[NH+]([C@@H]2CCN(c3cc(N4CCOCC4)[nH+]cn3)C2)C1 ZINC000277281706 526418175 /nfs/dbraw/zinc/41/81/75/526418175.db2.gz AQJWMSNTKUVOSP-CQSZACIVSA-N 2 2 301.394 0.764 50 0 DCAALP Cc1n[nH]c(C2CC[NH+]([C@@H](C)CN3CC[NH+](C)CC3)CC2)n1 ZINC000823789118 758275028 /nfs/dbraw/zinc/27/50/28/758275028.db2.gz IFXXOTCGNUZICW-ZDUSSCGKSA-N 2 2 306.458 0.928 50 0 DCAALP Cc1nc(C2CC[NH+]([C@@H](C)CN3CC[NH+](C)CC3)CC2)n[nH]1 ZINC000823789118 758275036 /nfs/dbraw/zinc/27/50/36/758275036.db2.gz IFXXOTCGNUZICW-ZDUSSCGKSA-N 2 2 306.458 0.928 50 0 DCAALP Cc1nnc(C2CC[NH+]([C@@H](C)CN3CC[NH+](C)CC3)CC2)[nH]1 ZINC000823789118 758275043 /nfs/dbraw/zinc/27/50/43/758275043.db2.gz IFXXOTCGNUZICW-ZDUSSCGKSA-N 2 2 306.458 0.928 50 0 DCAALP C[C@H](Cn1cccn1)[NH2+]CC(=O)NCC(C)(C)[NH+]1CCOCC1 ZINC000072267727 191091908 /nfs/dbraw/zinc/09/19/08/191091908.db2.gz VAOSWUACPUQTBH-CQSZACIVSA-N 2 2 323.441 0.088 50 0 DCAALP Cc1[nH]c(C[N@@H+]2CC[C@@H]3[C@@H](CCC(=O)N3CCCO)C2)c[nH+]1 ZINC000072421940 191158461 /nfs/dbraw/zinc/15/84/61/191158461.db2.gz VSPMKKCDYLXSER-DZGCQCFKSA-N 2 2 306.410 0.913 50 0 DCAALP Cc1[nH]c(C[N@H+]2CC[C@@H]3[C@@H](CCC(=O)N3CCCO)C2)c[nH+]1 ZINC000072421940 191158464 /nfs/dbraw/zinc/15/84/64/191158464.db2.gz VSPMKKCDYLXSER-DZGCQCFKSA-N 2 2 306.410 0.913 50 0 DCAALP COc1cc2c(cc1O)CC[N@H+](C[C@H](O)C[NH2+]CCO)[C@H]2C ZINC000004029369 181064483 /nfs/dbraw/zinc/06/44/83/181064483.db2.gz ORRQVCLFTXFXAG-WCQYABFASA-N 2 2 310.394 0.263 50 0 DCAALP COc1cc2c(cc1O)CC[N@@H+](C[C@H](O)C[NH2+]CCO)[C@H]2C ZINC000004029369 181064486 /nfs/dbraw/zinc/06/44/86/181064486.db2.gz ORRQVCLFTXFXAG-WCQYABFASA-N 2 2 310.394 0.263 50 0 DCAALP O[C@H]1CN(CC[NH+]2CCOCC2)CC[N@H+](Cc2ccccc2)C1 ZINC000096136022 395745758 /nfs/dbraw/zinc/74/57/58/395745758.db2.gz WUXUALHWKFMQCU-SFHVURJKSA-N 2 2 319.449 0.497 50 0 DCAALP O[C@H]1CN(CC[NH+]2CCOCC2)CC[N@@H+](Cc2ccccc2)C1 ZINC000096136022 395745760 /nfs/dbraw/zinc/74/57/60/395745760.db2.gz WUXUALHWKFMQCU-SFHVURJKSA-N 2 2 319.449 0.497 50 0 DCAALP C[C@@H](CNC(=O)NCCNc1cccc[nH+]1)[NH+]1CCOCC1 ZINC000047500735 395794527 /nfs/dbraw/zinc/79/45/27/395794527.db2.gz IFUYASNJKHRZMS-ZDUSSCGKSA-N 2 2 307.398 0.513 50 0 DCAALP C[C@@H](C(=O)N1CC[NH+](C[C@@H](O)C(C)(C)C)CC1)n1cc[nH+]c1 ZINC000069770362 396089303 /nfs/dbraw/zinc/08/93/03/396089303.db2.gz BHIJCXRBSFKNMR-UONOGXRCSA-N 2 2 308.426 0.995 50 0 DCAALP C[C@@H]1C[N@H+](C[C@H](O)Cn2cccn2)CCN1Cc1[nH+]ccn1C ZINC000069455099 396078752 /nfs/dbraw/zinc/07/87/52/396078752.db2.gz MKYCNWYWZDMQHZ-CABCVRRESA-N 2 2 318.425 0.184 50 0 DCAALP C[C@@H]1C[N@@H+](C[C@H](O)Cn2cccn2)CCN1Cc1[nH+]ccn1C ZINC000069455099 396078755 /nfs/dbraw/zinc/07/87/55/396078755.db2.gz MKYCNWYWZDMQHZ-CABCVRRESA-N 2 2 318.425 0.184 50 0 DCAALP O=C1C[C@H]([NH2+]Cc2ccccn2)CN1CC[NH+]1CCOCC1 ZINC000178906932 396213818 /nfs/dbraw/zinc/21/38/18/396213818.db2.gz YXVMLGPQZPOJIN-HNNXBMFYSA-N 2 2 304.394 0.104 50 0 DCAALP O=C(C[N@H+]1CCC[C@H](O)C1)NCCc1cn2ccccc2[nH+]1 ZINC000584892335 396633808 /nfs/dbraw/zinc/63/38/08/396633808.db2.gz JNZHRKPCVTVIMP-AWEZNQCLSA-N 2 2 302.378 0.450 50 0 DCAALP O=C(C[N@@H+]1CCC[C@H](O)C1)NCCc1cn2ccccc2[nH+]1 ZINC000584892335 396633811 /nfs/dbraw/zinc/63/38/11/396633811.db2.gz JNZHRKPCVTVIMP-AWEZNQCLSA-N 2 2 302.378 0.450 50 0 DCAALP CO[C@H]1C[N@H+](C)C[C@@H]1NC(=O)c1ccc(-n2cc[nH+]c2)cc1 ZINC000534582520 334289827 /nfs/dbraw/zinc/28/98/27/334289827.db2.gz IQLJUFDDXKCHPJ-GJZGRUSLSA-N 2 2 300.362 0.931 50 0 DCAALP CO[C@H]1C[N@@H+](C)C[C@@H]1NC(=O)c1ccc(-n2cc[nH+]c2)cc1 ZINC000534582520 334289829 /nfs/dbraw/zinc/28/98/29/334289829.db2.gz IQLJUFDDXKCHPJ-GJZGRUSLSA-N 2 2 300.362 0.931 50 0 DCAALP Cc1[nH]c(C[N@@H+]2CCC[C@@H](Cn3cc(CCO)nn3)C2)c[nH+]1 ZINC000095519083 185377031 /nfs/dbraw/zinc/37/70/31/185377031.db2.gz BRKTUUOCUCOGGH-CYBMUJFWSA-N 2 2 304.398 0.757 50 0 DCAALP Cc1[nH]c(C[N@H+]2CCC[C@@H](Cn3cc(CCO)nn3)C2)c[nH+]1 ZINC000095519083 185377032 /nfs/dbraw/zinc/37/70/32/185377032.db2.gz BRKTUUOCUCOGGH-CYBMUJFWSA-N 2 2 304.398 0.757 50 0 DCAALP CC[N@@H+]1CCC[C@H](c2nnc(C[NH+]3CCC(O)CC3)n2C)C1 ZINC000072412044 191154986 /nfs/dbraw/zinc/15/49/86/191154986.db2.gz KUUBSNLTFSELDQ-ZDUSSCGKSA-N 2 2 307.442 0.971 50 0 DCAALP CC[N@H+]1CCC[C@H](c2nnc(C[NH+]3CCC(O)CC3)n2C)C1 ZINC000072412044 191154988 /nfs/dbraw/zinc/15/49/88/191154988.db2.gz KUUBSNLTFSELDQ-ZDUSSCGKSA-N 2 2 307.442 0.971 50 0 DCAALP CC(C)C[N@@H+]1CCO[C@H](CNC(=O)N[C@H](C)Cn2cc[nH+]c2)C1 ZINC000106564385 194230718 /nfs/dbraw/zinc/23/07/18/194230718.db2.gz QYKLIZKZMGNNHW-HUUCEWRRSA-N 2 2 323.441 0.928 50 0 DCAALP CC(C)C[N@H+]1CCO[C@H](CNC(=O)N[C@H](C)Cn2cc[nH+]c2)C1 ZINC000106564385 194230720 /nfs/dbraw/zinc/23/07/20/194230720.db2.gz QYKLIZKZMGNNHW-HUUCEWRRSA-N 2 2 323.441 0.928 50 0 DCAALP CCc1[nH]c([C@H]2C[N@H+](C)C[C@@H]2C(=O)N2CCC(O)CC2)c(C)[nH+]1 ZINC000071440085 396114444 /nfs/dbraw/zinc/11/44/44/396114444.db2.gz QSXSFXHVPABLCQ-KBPBESRZSA-N 2 2 320.437 0.909 50 0 DCAALP CCc1[nH]c([C@H]2C[N@@H+](C)C[C@@H]2C(=O)N2CCC(O)CC2)c(C)[nH+]1 ZINC000071440085 396114447 /nfs/dbraw/zinc/11/44/47/396114447.db2.gz QSXSFXHVPABLCQ-KBPBESRZSA-N 2 2 320.437 0.909 50 0 DCAALP CCn1cc[nH+]c1CN1CCN(c2cc(C)[nH+]c(N)n2)CC1 ZINC000069420638 396078277 /nfs/dbraw/zinc/07/82/77/396078277.db2.gz LUDSGCGOKGWFBA-UHFFFAOYSA-N 2 2 301.398 0.906 50 0 DCAALP C[C@H](C[NH+]1CCC([N@@H+]2CCO[C@@H](C)C2)CC1)C(=O)OCCO ZINC000078995955 396259328 /nfs/dbraw/zinc/25/93/28/396259328.db2.gz VUJICXWPYPGXSV-KGLIPLIRSA-N 2 2 314.426 0.343 50 0 DCAALP C[C@H](C[NH+]1CCC([N@H+]2CCO[C@@H](C)C2)CC1)C(=O)OCCO ZINC000078995955 396259332 /nfs/dbraw/zinc/25/93/32/396259332.db2.gz VUJICXWPYPGXSV-KGLIPLIRSA-N 2 2 314.426 0.343 50 0 DCAALP CC(C)[N@@H+]1CCO[C@@H](CN2CC[NH+](CCn3ccnc3)CC2)C1 ZINC000131165017 196145504 /nfs/dbraw/zinc/14/55/04/196145504.db2.gz KYXWOZPLGSZITL-KRWDZBQOSA-N 2 2 321.469 0.610 50 0 DCAALP CC(C)[N@H+]1CCO[C@@H](CN2CC[NH+](CCn3ccnc3)CC2)C1 ZINC000131165017 196145505 /nfs/dbraw/zinc/14/55/05/196145505.db2.gz KYXWOZPLGSZITL-KRWDZBQOSA-N 2 2 321.469 0.610 50 0 DCAALP CC(C)[N@@H+]1CCO[C@@H](CN2CC[NH+](CCn3cc[nH+]c3)CC2)C1 ZINC000131165017 196145506 /nfs/dbraw/zinc/14/55/06/196145506.db2.gz KYXWOZPLGSZITL-KRWDZBQOSA-N 3 2 321.469 0.610 50 0 DCAALP CC(C)[N@H+]1CCO[C@@H](CN2CC[NH+](CCn3cc[nH+]c3)CC2)C1 ZINC000131165017 196145508 /nfs/dbraw/zinc/14/55/08/196145508.db2.gz KYXWOZPLGSZITL-KRWDZBQOSA-N 3 2 321.469 0.610 50 0 DCAALP C[C@H](C[NH+]1CCOCC1)NC(=O)NC[C@H](c1ccco1)[NH+](C)C ZINC000044949308 415239765 /nfs/dbraw/zinc/23/97/65/415239765.db2.gz CBLDOLYUEWSAHL-ZIAGYGMSSA-N 2 2 324.425 0.902 50 0 DCAALP C[C@H]1C[NH+](CCNC(=O)NCCNc2cccc[nH+]2)C[C@H](C)O1 ZINC000047500802 415269984 /nfs/dbraw/zinc/26/99/84/415269984.db2.gz ZSHFACDTXRQOKJ-KBPBESRZSA-N 2 2 321.425 0.902 50 0 DCAALP CCn1c[nH+]cc1Cn1ncc(N2CCC(C[NH3+])CC2)cc1=O ZINC000095374300 415557673 /nfs/dbraw/zinc/55/76/73/415557673.db2.gz BOXFWQZTNBZHII-UHFFFAOYSA-N 2 2 316.409 0.683 50 0 DCAALP [NH3+][C@H]1CCN(Cc2ccccc2OCC[NH+]2CCOCC2)C1 ZINC000215052134 416327011 /nfs/dbraw/zinc/32/70/11/416327011.db2.gz BRFRDPZJWVVEJV-INIZCTEOSA-N 2 2 305.422 0.931 50 0 DCAALP O=C(NCc1ccc(-n2cc[nH+]c2)c(F)c1)[C@@H]1C[C@@H](O)C[NH2+]1 ZINC000238012824 416329439 /nfs/dbraw/zinc/32/94/39/416329439.db2.gz YRDFLRLMRMKANH-YPMHNXCESA-N 2 2 304.325 0.350 50 0 DCAALP O=C(NCc1ccc(-n2cc[nH+]c2)c(F)c1)[C@H]1C[C@H](O)C[NH2+]1 ZINC000238096884 416329840 /nfs/dbraw/zinc/32/98/40/416329840.db2.gz YRDFLRLMRMKANH-WCQYABFASA-N 2 2 304.325 0.350 50 0 DCAALP CC(C)(C[NH+]1CCOCC1)NC(=O)C1(Cn2cc[nH+]c2)CC1 ZINC000670471875 547101894 /nfs/dbraw/zinc/10/18/94/547101894.db2.gz CVJVNRCDOTYXPD-UHFFFAOYSA-N 2 2 306.410 0.890 50 0 DCAALP COc1ncc(C[N@@H+]2CCC[C@H](CN3CC[NH+](C)CC3)C2)cn1 ZINC000952968836 685598996 /nfs/dbraw/zinc/59/89/96/685598996.db2.gz DQHNUFVINNJECY-OAHLLOKOSA-N 2 2 319.453 0.945 50 0 DCAALP COc1ncc(C[N@H+]2CCC[C@H](CN3CC[NH+](C)CC3)C2)cn1 ZINC000952968836 685599000 /nfs/dbraw/zinc/59/90/00/685599000.db2.gz DQHNUFVINNJECY-OAHLLOKOSA-N 2 2 319.453 0.945 50 0 DCAALP NC(=O)Cn1cc[nH+]c1[C@H]1CCC[N@H+](CCC(=O)NC2CC2)C1 ZINC000095508910 185375959 /nfs/dbraw/zinc/37/59/59/185375959.db2.gz DOLKHUPYOWWVLD-LBPRGKRZSA-N 2 2 319.409 0.217 50 0 DCAALP NC(=O)Cn1cc[nH+]c1[C@H]1CCC[N@@H+](CCC(=O)NC2CC2)C1 ZINC000095508910 185375960 /nfs/dbraw/zinc/37/59/60/185375960.db2.gz DOLKHUPYOWWVLD-LBPRGKRZSA-N 2 2 319.409 0.217 50 0 DCAALP CCCc1c[nH+]c(C)nc1N1CC[NH2+][C@H](C(=O)NC2CC2)C1 ZINC000072149203 191054423 /nfs/dbraw/zinc/05/44/23/191054423.db2.gz VWQUCHAPMIIYOW-AWEZNQCLSA-N 2 2 303.410 0.794 50 0 DCAALP COCCN(C(=O)c1cn2c(n1)C[NH2+]CC2)C1CC[NH+](C)CC1 ZINC000072172631 191069757 /nfs/dbraw/zinc/06/97/57/191069757.db2.gz SJVVQFFDYDQXCX-UHFFFAOYSA-N 2 2 321.425 0.169 50 0 DCAALP Cn1ccnc1C[N@@H+]1C[C@H](CO)[C@H](CN2CCC[NH+](C)CC2)C1 ZINC000091410709 193051883 /nfs/dbraw/zinc/05/18/83/193051883.db2.gz SPFLYVZSVXNGMT-HZPDHXFCSA-N 2 2 321.469 0.098 50 0 DCAALP Cn1ccnc1C[N@H+]1C[C@H](CO)[C@H](CN2CCC[NH+](C)CC2)C1 ZINC000091410709 193051885 /nfs/dbraw/zinc/05/18/85/193051885.db2.gz SPFLYVZSVXNGMT-HZPDHXFCSA-N 2 2 321.469 0.098 50 0 DCAALP Cn1ccnc1C[NH+]1C[C@H](CO)[C@H](CN2CCC[N@H+](C)CC2)C1 ZINC000091410709 193051888 /nfs/dbraw/zinc/05/18/88/193051888.db2.gz SPFLYVZSVXNGMT-HZPDHXFCSA-N 2 2 321.469 0.098 50 0 DCAALP Cn1ccnc1C[NH+]1C[C@H](CO)[C@H](CN2CCC[N@@H+](C)CC2)C1 ZINC000091410709 193051890 /nfs/dbraw/zinc/05/18/90/193051890.db2.gz SPFLYVZSVXNGMT-HZPDHXFCSA-N 2 2 321.469 0.098 50 0 DCAALP CC(C)[C@H]1CN(c2cc(N3CCC(O)CC3)[nH+]cn2)C[C@@H]1[NH3+] ZINC000092098999 193158465 /nfs/dbraw/zinc/15/84/65/193158465.db2.gz UHOCKRWJNRLVFA-KGLIPLIRSA-N 2 2 305.426 0.857 50 0 DCAALP Cc1[nH+]ccn1CCC[NH+]1CCN([C@H](C)C(=O)NC2CC2)CC1 ZINC000089735676 395714477 /nfs/dbraw/zinc/71/44/77/395714477.db2.gz YXHXGDQVHWMZQO-CQSZACIVSA-N 2 2 319.453 0.866 50 0 DCAALP CC(C)CNC(=O)NC(=O)C[N@@H+]1CC[C@H](C[NH+]2CCCC2)C1 ZINC000089840247 395715762 /nfs/dbraw/zinc/71/57/62/395715762.db2.gz JDFHEXPFRJIOKR-CQSZACIVSA-N 2 2 310.442 0.886 50 0 DCAALP CC(C)CNC(=O)NC(=O)C[N@H+]1CC[C@H](C[NH+]2CCCC2)C1 ZINC000089840247 395715763 /nfs/dbraw/zinc/71/57/63/395715763.db2.gz JDFHEXPFRJIOKR-CQSZACIVSA-N 2 2 310.442 0.886 50 0 DCAALP COC[C@H](C)NC(=O)C[N@@H+]1CC[C@H](CNc2cccc[nH+]2)C1 ZINC000097200579 395755605 /nfs/dbraw/zinc/75/56/05/395755605.db2.gz RZNHTQQTKYPCTJ-UONOGXRCSA-N 2 2 306.410 0.967 50 0 DCAALP COC[C@H](C)NC(=O)C[N@H+]1CC[C@H](CNc2cccc[nH+]2)C1 ZINC000097200579 395755606 /nfs/dbraw/zinc/75/56/06/395755606.db2.gz RZNHTQQTKYPCTJ-UONOGXRCSA-N 2 2 306.410 0.967 50 0 DCAALP CC[NH+]1CCN(C(=O)[C@H](C)[NH+]2CCC(C(=O)OC)CC2)CC1 ZINC000098068219 395761710 /nfs/dbraw/zinc/76/17/10/395761710.db2.gz KWBIMZHWPJEEQC-ZDUSSCGKSA-N 2 2 311.426 0.424 50 0 DCAALP CC(C)(CNc1cc([C@H]2C[C@@H]([NH3+])C2)[nH+]c(N)n1)[NH+]1CCOCC1 ZINC000244882509 395925940 /nfs/dbraw/zinc/92/59/40/395925940.db2.gz XTFOZJDCKXIWAN-TXEJJXNPSA-N 3 2 320.441 0.786 50 0 DCAALP CC(C)NC(=O)C[N@H+](C)CC(=O)NCC[NH+](C)C1CCCC1 ZINC000170621604 396095864 /nfs/dbraw/zinc/09/58/64/396095864.db2.gz XHMKEXLNGBDJBA-UHFFFAOYSA-N 2 2 312.458 0.433 50 0 DCAALP CC(C)NC(=O)C[N@@H+](C)CC(=O)NCC[NH+](C)C1CCCC1 ZINC000170621604 396095866 /nfs/dbraw/zinc/09/58/66/396095866.db2.gz XHMKEXLNGBDJBA-UHFFFAOYSA-N 2 2 312.458 0.433 50 0 DCAALP CC(C)NC(=O)C[NH+](C)CC(=O)NCC[N@H+](C)C1CCCC1 ZINC000170621604 396095867 /nfs/dbraw/zinc/09/58/67/396095867.db2.gz XHMKEXLNGBDJBA-UHFFFAOYSA-N 2 2 312.458 0.433 50 0 DCAALP CC(C)NC(=O)C[NH+](C)CC(=O)NCC[N@@H+](C)C1CCCC1 ZINC000170621604 396095869 /nfs/dbraw/zinc/09/58/69/396095869.db2.gz XHMKEXLNGBDJBA-UHFFFAOYSA-N 2 2 312.458 0.433 50 0 DCAALP C[NH+](C)C1(C(=O)NCC[NH+]2CCOCC2)Cc2ccccc2C1 ZINC000072293081 396129686 /nfs/dbraw/zinc/12/96/86/396129686.db2.gz PLJSGYCWXPTXHY-UHFFFAOYSA-N 2 2 317.433 0.534 50 0 DCAALP Cc1cc(N2CCN(Cc3[nH+]ccn3C)[C@H](C)C2)nc(N)[nH+]1 ZINC000069451459 396078433 /nfs/dbraw/zinc/07/84/33/396078433.db2.gz NFLBMHVADUPAKG-GFCCVEGCSA-N 2 2 301.398 0.811 50 0 DCAALP O=C(c1ccccc1)C1CC[NH+](C[C@]2(O)C[NH2+]CCOC2)CC1 ZINC000077377167 396220320 /nfs/dbraw/zinc/22/03/20/396220320.db2.gz IOOXTHIMHMGNNH-GOSISDBHSA-N 2 2 318.417 0.932 50 0 DCAALP Cc1cnn(CCC[N@@H+]2CCOC[C@@](O)(C[NH+]3CCCC3)C2)c1 ZINC000077394171 396221448 /nfs/dbraw/zinc/22/14/48/396221448.db2.gz IBLCKSUBRGFXIV-QGZVFWFLSA-N 2 2 322.453 0.741 50 0 DCAALP Cc1cnn(CCC[N@H+]2CCOC[C@@](O)(C[NH+]3CCCC3)C2)c1 ZINC000077394171 396221451 /nfs/dbraw/zinc/22/14/51/396221451.db2.gz IBLCKSUBRGFXIV-QGZVFWFLSA-N 2 2 322.453 0.741 50 0 DCAALP Cc1c[nH]c(CN(C)C(=O)[C@H]2CC(=O)N(CC[NH+](C)C)C2)[nH+]1 ZINC000095363295 415555564 /nfs/dbraw/zinc/55/55/64/415555564.db2.gz VQTCCHMUMLAPPA-LBPRGKRZSA-N 2 2 307.398 0.087 50 0 DCAALP Cc1nc(N(C)C[C@H](O)CN2CC[NH+](C)CC2)c(C)c(C)[nH+]1 ZINC000097228107 415585998 /nfs/dbraw/zinc/58/59/98/415585998.db2.gz LKYRVOQXJRTRLF-HNNXBMFYSA-N 2 2 307.442 0.446 50 0 DCAALP Cc1nc(N(C)C[C@H](O)C[NH+]2CCN(C)CC2)c(C)c(C)[nH+]1 ZINC000097228107 415586009 /nfs/dbraw/zinc/58/60/09/415586009.db2.gz LKYRVOQXJRTRLF-HNNXBMFYSA-N 2 2 307.442 0.446 50 0 DCAALP Cn1cc[nH+]c1[C@@H](NC(=O)CN1CCC[N@H+](C)CC1)C1CC1 ZINC000299785856 416068667 /nfs/dbraw/zinc/06/86/67/416068667.db2.gz LXQQEFXVZNHRIR-HNNXBMFYSA-N 2 2 305.426 0.625 50 0 DCAALP Cn1cc[nH+]c1[C@@H](NC(=O)CN1CCC[N@@H+](C)CC1)C1CC1 ZINC000299785856 416068672 /nfs/dbraw/zinc/06/86/72/416068672.db2.gz LXQQEFXVZNHRIR-HNNXBMFYSA-N 2 2 305.426 0.625 50 0 DCAALP Cc1nc(N(C)C[C@@H](O)CN2CC[NH+](C)CC2)c(C)c(C)[nH+]1 ZINC000097228109 279075966 /nfs/dbraw/zinc/07/59/66/279075966.db2.gz LKYRVOQXJRTRLF-OAHLLOKOSA-N 2 2 307.442 0.446 50 0 DCAALP Cc1nc(N(C)C[C@@H](O)C[NH+]2CCN(C)CC2)c(C)c(C)[nH+]1 ZINC000097228109 279075967 /nfs/dbraw/zinc/07/59/67/279075967.db2.gz LKYRVOQXJRTRLF-OAHLLOKOSA-N 2 2 307.442 0.446 50 0 DCAALP C[C@@H](Cn1cc[nH+]c1)NC(=O)NC[C@@H](O)C[NH+]1CCCCC1 ZINC000065452687 296008881 /nfs/dbraw/zinc/00/88/81/296008881.db2.gz MUPUTXDNOYWARH-UONOGXRCSA-N 2 2 309.414 0.418 50 0 DCAALP OCCC[C@@H]1CN(Cc2[nH]cc[nH+]2)CC[C@@H]1[NH+]1CCOCC1 ZINC000091951776 193130706 /nfs/dbraw/zinc/13/07/06/193130706.db2.gz QIEWSOWKZBMQHN-CABCVRRESA-N 2 2 308.426 0.705 50 0 DCAALP C[NH+]1CCN(c2ncc(C[N@@H+]3CCOCC34CCC4)cn2)CC1 ZINC000093510316 193261932 /nfs/dbraw/zinc/26/19/32/193261932.db2.gz SIMCTIHMKUIHLS-UHFFFAOYSA-N 2 2 317.437 0.983 50 0 DCAALP C[NH+]1CCN(c2ncc(C[N@H+]3CCOCC34CCC4)cn2)CC1 ZINC000093510316 193261934 /nfs/dbraw/zinc/26/19/34/193261934.db2.gz SIMCTIHMKUIHLS-UHFFFAOYSA-N 2 2 317.437 0.983 50 0 DCAALP CC(C)[C@H](CNC(=O)N[C@H](C)Cn1cc[nH+]c1)[NH+]1CCOCC1 ZINC000065399561 184336754 /nfs/dbraw/zinc/33/67/54/184336754.db2.gz RCNJRXSCGTYODO-CABCVRRESA-N 2 2 323.441 0.928 50 0 DCAALP C[C@H]1CC[N@H+](CCCNS(C)(=O)=O)C[C@@H]1n1cc[nH+]c1 ZINC000096489091 395753748 /nfs/dbraw/zinc/75/37/48/395753748.db2.gz IHGDPHGCUMHUCB-STQMWFEESA-N 2 2 300.428 0.705 50 0 DCAALP C[C@H]1CC[N@@H+](CCCNS(C)(=O)=O)C[C@@H]1n1cc[nH+]c1 ZINC000096489091 395753749 /nfs/dbraw/zinc/75/37/49/395753749.db2.gz IHGDPHGCUMHUCB-STQMWFEESA-N 2 2 300.428 0.705 50 0 DCAALP Cc1cc[nH+]c(NCCNC(=O)[C@H]2CCC[N@H+](CC(N)=O)C2)c1 ZINC000055269776 395915292 /nfs/dbraw/zinc/91/52/92/395915292.db2.gz NZHODRCSMPFYQU-ZDUSSCGKSA-N 2 2 319.409 0.115 50 0 DCAALP Cc1cc[nH+]c(NCCNC(=O)[C@H]2CCC[N@@H+](CC(N)=O)C2)c1 ZINC000055269776 395915296 /nfs/dbraw/zinc/91/52/96/395915296.db2.gz NZHODRCSMPFYQU-ZDUSSCGKSA-N 2 2 319.409 0.115 50 0 DCAALP COCCn1c(C[NH+]2CCC(OC)CC2)nnc1[C@H]1C[C@@H]([NH3+])C1 ZINC000244882446 395926325 /nfs/dbraw/zinc/92/63/25/395926325.db2.gz XRSXNJUTOKCPCH-BETUJISGSA-N 2 2 323.441 0.740 50 0 DCAALP Cc1noc([C@@]23C[N@H+](CC(C)C)C[C@@H]2CC[NH+](CCO)C3)n1 ZINC000257174388 396034517 /nfs/dbraw/zinc/03/45/17/396034517.db2.gz GHIKUSOYECRQLZ-HOCLYGCPSA-N 2 2 308.426 0.902 50 0 DCAALP Cc1noc([C@@]23C[N@@H+](CC(C)C)C[C@@H]2CC[NH+](CCO)C3)n1 ZINC000257174388 396034519 /nfs/dbraw/zinc/03/45/19/396034519.db2.gz GHIKUSOYECRQLZ-HOCLYGCPSA-N 2 2 308.426 0.902 50 0 DCAALP Cc1noc([C@@]23C[NH+](CC(C)C)C[C@@H]2CC[N@H+](CCO)C3)n1 ZINC000257174388 396034522 /nfs/dbraw/zinc/03/45/22/396034522.db2.gz GHIKUSOYECRQLZ-HOCLYGCPSA-N 2 2 308.426 0.902 50 0 DCAALP Cc1noc([C@@]23C[NH+](CC(C)C)C[C@@H]2CC[N@@H+](CCO)C3)n1 ZINC000257174388 396034523 /nfs/dbraw/zinc/03/45/23/396034523.db2.gz GHIKUSOYECRQLZ-HOCLYGCPSA-N 2 2 308.426 0.902 50 0 DCAALP O=C(C[N@H+]1CCC[C@H]1CO)N[C@H]1CCN(c2cccc[nH+]2)C1 ZINC000252485998 396020714 /nfs/dbraw/zinc/02/07/14/396020714.db2.gz CHBMRFXNZJXXBH-KBPBESRZSA-N 2 2 304.394 0.233 50 0 DCAALP O=C(C[N@@H+]1CCC[C@H]1CO)N[C@H]1CCN(c2cccc[nH+]2)C1 ZINC000252485998 396020715 /nfs/dbraw/zinc/02/07/15/396020715.db2.gz CHBMRFXNZJXXBH-KBPBESRZSA-N 2 2 304.394 0.233 50 0 DCAALP C[C@H]1CC[N@H+](CCCNS(C)(=O)=O)C[C@H]1n1cc[nH+]c1 ZINC000252486316 396021124 /nfs/dbraw/zinc/02/11/24/396021124.db2.gz IHGDPHGCUMHUCB-QWHCGFSZSA-N 2 2 300.428 0.705 50 0 DCAALP C[C@H]1CC[N@@H+](CCCNS(C)(=O)=O)C[C@H]1n1cc[nH+]c1 ZINC000252486316 396021128 /nfs/dbraw/zinc/02/11/28/396021128.db2.gz IHGDPHGCUMHUCB-QWHCGFSZSA-N 2 2 300.428 0.705 50 0 DCAALP C[NH+](C)[C@@H]1CCCN(C(=O)c2[nH]nc3c2C[N@H+](C)CC3)CC1 ZINC000072148088 415411627 /nfs/dbraw/zinc/41/16/27/415411627.db2.gz PZBRAGHENZBSMC-GFCCVEGCSA-N 2 2 305.426 0.954 50 0 DCAALP C[NH+](C)[C@@H]1CCCN(C(=O)c2[nH]nc3c2C[N@@H+](C)CC3)CC1 ZINC000072148088 415411634 /nfs/dbraw/zinc/41/16/34/415411634.db2.gz PZBRAGHENZBSMC-GFCCVEGCSA-N 2 2 305.426 0.954 50 0 DCAALP Cn1cccc1C[NH2+][C@@H]1CCCN(CC[NH+]2CCOCC2)C1=O ZINC000097080706 415581138 /nfs/dbraw/zinc/58/11/38/415581138.db2.gz KMZGIKARXOUKDI-MRXNPFEDSA-N 2 2 320.437 0.438 50 0 DCAALP C[C@@H]1C[N@H+](Cc2ccccc2)C[C@@H]1NC(=O)[C@@H]1C[NH+](C)CCO1 ZINC000097143457 415586258 /nfs/dbraw/zinc/58/62/58/415586258.db2.gz JJMNFYLBPBRASN-PVAVHDDUSA-N 2 2 317.433 0.954 50 0 DCAALP C[C@@H]1C[N@@H+](Cc2ccccc2)C[C@@H]1NC(=O)[C@@H]1C[NH+](C)CCO1 ZINC000097143457 415586263 /nfs/dbraw/zinc/58/62/63/415586263.db2.gz JJMNFYLBPBRASN-PVAVHDDUSA-N 2 2 317.433 0.954 50 0 DCAALP C[C@@H]1C[NH+](Cc2ccccc2)C[C@@H]1NC(=O)[C@@H]1C[N@H+](C)CCO1 ZINC000097143457 415586268 /nfs/dbraw/zinc/58/62/68/415586268.db2.gz JJMNFYLBPBRASN-PVAVHDDUSA-N 2 2 317.433 0.954 50 0 DCAALP C[C@@H]1C[NH+](Cc2ccccc2)C[C@@H]1NC(=O)[C@@H]1C[N@@H+](C)CCO1 ZINC000097143457 415586274 /nfs/dbraw/zinc/58/62/74/415586274.db2.gz JJMNFYLBPBRASN-PVAVHDDUSA-N 2 2 317.433 0.954 50 0 DCAALP C[N@@H+]1CCC[C@H]1C(=O)N1CCN(c2nc[nH+]c(N)c2Cl)CC1 ZINC000240412665 416330110 /nfs/dbraw/zinc/33/01/10/416330110.db2.gz FNQLGEJUVWHOEM-JTQLQIEISA-N 2 2 324.816 0.455 50 0 DCAALP C[N@H+]1CCC[C@H]1C(=O)N1CCN(c2nc[nH+]c(N)c2Cl)CC1 ZINC000240412665 416330111 /nfs/dbraw/zinc/33/01/11/416330111.db2.gz FNQLGEJUVWHOEM-JTQLQIEISA-N 2 2 324.816 0.455 50 0 DCAALP CN(C)C(=O)N1CCN(c2cc([C@H]3C[C@@H]([NH3+])C3)[nH+]c(N)n2)CC1 ZINC000244574997 416330324 /nfs/dbraw/zinc/33/03/24/416330324.db2.gz CUWKJJHEPPSICT-PHIMTYICSA-N 2 2 319.413 0.067 50 0 DCAALP Cc1nc(C)n(CCCNc2cc([C@H]3C[C@@H]([NH3+])C3)[nH+]c(N)n2)n1 ZINC000243901851 416330437 /nfs/dbraw/zinc/33/04/37/416330437.db2.gz BEVDTZZTHOSWJJ-TXEJJXNPSA-N 2 2 316.413 0.974 50 0 DCAALP CCn1c(C[N@H+]2C[C@H]3CC[C@@H](C2)[C@H]3O)nnc1[C@H]1C[C@@H]([NH3+])C1 ZINC000244724584 416330816 /nfs/dbraw/zinc/33/08/16/416330816.db2.gz MWVBSFLWNHQKKC-NYEGDDQHSA-N 2 2 305.426 0.705 50 0 DCAALP CCn1c(C[N@@H+]2C[C@H]3CC[C@@H](C2)[C@H]3O)nnc1[C@H]1C[C@@H]([NH3+])C1 ZINC000244724584 416330817 /nfs/dbraw/zinc/33/08/17/416330817.db2.gz MWVBSFLWNHQKKC-NYEGDDQHSA-N 2 2 305.426 0.705 50 0 DCAALP Cc1ncc(CO)c(C[NH+]2CCC([N@H+](C)CCO)CC2)c1O ZINC000670468952 547100727 /nfs/dbraw/zinc/10/07/27/547100727.db2.gz WONRXVGPKPPVHR-UHFFFAOYSA-N 2 2 309.410 0.476 50 0 DCAALP Cc1ncc(CO)c(C[NH+]2CCC([N@@H+](C)CCO)CC2)c1O ZINC000670468952 547100729 /nfs/dbraw/zinc/10/07/29/547100729.db2.gz WONRXVGPKPPVHR-UHFFFAOYSA-N 2 2 309.410 0.476 50 0 DCAALP Cn1cc[nH+]c1[C@H]1CCCN(C(=O)CN2CCC[N@H+](C)CC2)C1 ZINC000095506264 185375587 /nfs/dbraw/zinc/37/55/87/185375587.db2.gz LPNAIAPRFAEKMB-HNNXBMFYSA-N 2 2 319.453 0.764 50 0 DCAALP Cn1cc[nH+]c1[C@H]1CCCN(C(=O)CN2CCC[N@@H+](C)CC2)C1 ZINC000095506264 185375588 /nfs/dbraw/zinc/37/55/88/185375588.db2.gz LPNAIAPRFAEKMB-HNNXBMFYSA-N 2 2 319.453 0.764 50 0 DCAALP O=C(NCCc1c[nH+]c[nH]1)N1CCCC[C@H]1C[NH+]1CCOCC1 ZINC000426490219 257249339 /nfs/dbraw/zinc/24/93/39/257249339.db2.gz QAXKSMQQYCMGIK-HNNXBMFYSA-N 2 2 321.425 0.849 50 0 DCAALP O=C(Cn1ccc([C@H]2CCC[NH2+]C2)n1)N1CCn2c[nH+]cc2C1 ZINC000426421871 257250189 /nfs/dbraw/zinc/25/01/89/257250189.db2.gz MIVILHFZFPRNHC-ZDUSSCGKSA-N 2 2 314.393 0.589 50 0 DCAALP C[C@@H]([NH2+]Cc1ccc(OCC[NH+]2CCOCC2)cc1)C(N)=O ZINC000032592916 395711371 /nfs/dbraw/zinc/71/13/71/395711371.db2.gz OBICXQVSULYRPQ-CYBMUJFWSA-N 2 2 307.394 0.361 50 0 DCAALP Fc1ccc(N2CC[NH+](CCNC3=[NH+]CCCN3)CC2)cc1 ZINC000058245882 395952342 /nfs/dbraw/zinc/95/23/42/395952342.db2.gz CPWATYDFMHWLLE-UHFFFAOYSA-N 2 2 305.401 0.887 50 0 DCAALP CC(C)NC(=O)NCC[C@H]1C[N@@H+](C2CC[NH+](C)CC2)CCO1 ZINC000067514478 396027768 /nfs/dbraw/zinc/02/77/68/396027768.db2.gz MOFLQANCKXYIOM-HNNXBMFYSA-N 2 2 312.458 0.879 50 0 DCAALP CC(C)NC(=O)NCC[C@H]1C[N@H+](C2CC[NH+](C)CC2)CCO1 ZINC000067514478 396027769 /nfs/dbraw/zinc/02/77/69/396027769.db2.gz MOFLQANCKXYIOM-HNNXBMFYSA-N 2 2 312.458 0.879 50 0 DCAALP C[C@@H](C(=O)N1CCC[N@H+](Cc2cnn(C)c2)CC1)n1cc[nH+]c1 ZINC000069621797 396084635 /nfs/dbraw/zinc/08/46/35/396084635.db2.gz DOFDCYINMVCMSG-AWEZNQCLSA-N 2 2 316.409 0.912 50 0 DCAALP C[C@@H](C(=O)N1CCC[N@@H+](Cc2cnn(C)c2)CC1)n1cc[nH+]c1 ZINC000069621797 396084637 /nfs/dbraw/zinc/08/46/37/396084637.db2.gz DOFDCYINMVCMSG-AWEZNQCLSA-N 2 2 316.409 0.912 50 0 DCAALP CSCC[NH+]1CCN(C(=O)CCC[NH+]2CCOCC2)CC1 ZINC000584897920 396635679 /nfs/dbraw/zinc/63/56/79/396635679.db2.gz HWJUBGHPWKEDPL-UHFFFAOYSA-N 2 2 315.483 0.606 50 0 DCAALP C[N@H+](CC(=O)N1Cc2ccccc2[C@H](O)C1)C1CC[NH2+]CC1 ZINC000584900218 396636577 /nfs/dbraw/zinc/63/65/77/396636577.db2.gz DOFDLVGGNMTFMS-MRXNPFEDSA-N 2 2 303.406 0.746 50 0 DCAALP C[N@@H+](CC(=O)N1Cc2ccccc2[C@H](O)C1)C1CC[NH2+]CC1 ZINC000584900218 396636578 /nfs/dbraw/zinc/63/65/78/396636578.db2.gz DOFDLVGGNMTFMS-MRXNPFEDSA-N 2 2 303.406 0.746 50 0 DCAALP CNC(=O)C[N@H+](C)C[C@H](O)Cn1c[nH+]c2cc(C)c(C)cc21 ZINC000044975303 415239703 /nfs/dbraw/zinc/23/97/03/415239703.db2.gz NASBLJAAECZVIL-ZDUSSCGKSA-N 2 2 304.394 0.692 50 0 DCAALP CNC(=O)C[N@@H+](C)C[C@H](O)Cn1c[nH+]c2cc(C)c(C)cc21 ZINC000044975303 415239708 /nfs/dbraw/zinc/23/97/08/415239708.db2.gz NASBLJAAECZVIL-ZDUSSCGKSA-N 2 2 304.394 0.692 50 0 DCAALP CC[N@@H+]1CCC[C@@](O)(C[NH+]2CCN(c3ncccn3)CC2)C1 ZINC000046087452 415257026 /nfs/dbraw/zinc/25/70/26/415257026.db2.gz VGSUZRONTSJHCR-INIZCTEOSA-N 2 2 305.426 0.445 50 0 DCAALP CC[N@H+]1CCC[C@@](O)(C[NH+]2CCN(c3ncccn3)CC2)C1 ZINC000046087452 415257031 /nfs/dbraw/zinc/25/70/31/415257031.db2.gz VGSUZRONTSJHCR-INIZCTEOSA-N 2 2 305.426 0.445 50 0 DCAALP O=C(NCCC[NH+]1CCOCC1)c1ccnc(-n2cc[nH+]c2)c1 ZINC000048313344 415291683 /nfs/dbraw/zinc/29/16/83/415291683.db2.gz YVXBPQJZEYRASZ-UHFFFAOYSA-N 2 2 315.377 0.719 50 0 DCAALP Cc1[nH][nH]c(=O)c1CC(=O)N1CC[N@H+](C)C2(CC[NH+](C)CC2)C1 ZINC000067649255 415379505 /nfs/dbraw/zinc/37/95/05/415379505.db2.gz DINQSWPROZGQBG-UHFFFAOYSA-N 2 2 321.425 0.205 50 0 DCAALP Cc1[nH][nH]c(=O)c1CC(=O)N1CC[N@@H+](C)C2(CC[NH+](C)CC2)C1 ZINC000067649255 415379511 /nfs/dbraw/zinc/37/95/11/415379511.db2.gz DINQSWPROZGQBG-UHFFFAOYSA-N 2 2 321.425 0.205 50 0 DCAALP CN(Cc1ccc2nonc2c1)C(=O)C[N@H+](C)C1CC[NH2+]CC1 ZINC000216351694 416327403 /nfs/dbraw/zinc/32/74/03/416327403.db2.gz JAVZRCIRHLSZDG-UHFFFAOYSA-N 2 2 317.393 0.865 50 0 DCAALP CN(Cc1ccc2nonc2c1)C(=O)C[N@@H+](C)C1CC[NH2+]CC1 ZINC000216351694 416327404 /nfs/dbraw/zinc/32/74/04/416327404.db2.gz JAVZRCIRHLSZDG-UHFFFAOYSA-N 2 2 317.393 0.865 50 0 DCAALP C[C@H](NC(=O)[C@@H]1C[C@H](O)C[NH2+]1)c1cccc(-n2cc[nH+]c2)c1 ZINC000299748092 229391697 /nfs/dbraw/zinc/39/16/97/229391697.db2.gz FYYLMDRMWBETLQ-CQDKDKBSSA-N 2 2 300.362 0.772 50 0 DCAALP C[NH2+]CC[NH2+]C[C@]1(O)CCCN(CCc2ccccc2)C1=O ZINC000067821416 277272370 /nfs/dbraw/zinc/27/23/70/277272370.db2.gz WRLJBUWFAOJETE-QGZVFWFLSA-N 2 2 305.422 0.392 50 0 DCAALP Cc1c[nH+]c(N2C[C@]3(C)C[N@H+](C)C[C@](C)(C2)C3O)nc1N(C)C ZINC000065398592 279017006 /nfs/dbraw/zinc/01/70/06/279017006.db2.gz DIBPQEFVJDEYMN-ZXFUBFMLSA-N 2 2 319.453 0.990 50 0 DCAALP Cc1c[nH+]c(N2C[C@]3(C)C[N@@H+](C)C[C@](C)(C2)C3O)nc1N(C)C ZINC000065398592 279017009 /nfs/dbraw/zinc/01/70/09/279017009.db2.gz DIBPQEFVJDEYMN-ZXFUBFMLSA-N 2 2 319.453 0.990 50 0 DCAALP [NH3+]C[C@@H]1CCN(C(=O)c2cccc(C[NH+]3CCOCC3)c2)C1 ZINC000299740266 295258115 /nfs/dbraw/zinc/25/81/15/295258115.db2.gz XSWKMTAAOPHRNC-HNNXBMFYSA-N 2 2 303.406 0.940 50 0 DCAALP COc1ccccc1C[NH+]1CCN(C(=O)[C@H]2CC[NH2+]C2)CC1 ZINC000237166955 524452575 /nfs/dbraw/zinc/45/25/75/524452575.db2.gz HBZGFROCEDUIGS-AWEZNQCLSA-N 2 2 303.406 0.949 50 0 DCAALP O=C(Cn1nccc1[C@@H]1CCC[NH2+]C1)N1CCn2c[nH+]cc2C1 ZINC000426661181 661688625 /nfs/dbraw/zinc/68/86/25/661688625.db2.gz GDVWYHCPIIAHRW-CYBMUJFWSA-N 2 2 314.393 0.589 50 0 DCAALP CCN(CC)c1nc(N2C[C@H](O)[C@@H]([NH+]3CCCC3)C2)cc(N)[nH+]1 ZINC000065407371 685064574 /nfs/dbraw/zinc/06/45/74/685064574.db2.gz JLIFCKYJJDKVLH-STQMWFEESA-N 2 2 320.441 0.550 50 0 DCAALP Cc1n[nH]c(C2CC[NH+]([C@H](C)CN3CC[NH+](C)CC3)CC2)n1 ZINC000823789117 758276043 /nfs/dbraw/zinc/27/60/43/758276043.db2.gz IFXXOTCGNUZICW-CYBMUJFWSA-N 2 2 306.458 0.928 50 0 DCAALP Cc1nc(C2CC[NH+]([C@H](C)CN3CC[NH+](C)CC3)CC2)n[nH]1 ZINC000823789117 758276047 /nfs/dbraw/zinc/27/60/47/758276047.db2.gz IFXXOTCGNUZICW-CYBMUJFWSA-N 2 2 306.458 0.928 50 0 DCAALP Cc1nnc(C2CC[NH+]([C@H](C)CN3CC[NH+](C)CC3)CC2)[nH]1 ZINC000823789117 758276057 /nfs/dbraw/zinc/27/60/57/758276057.db2.gz IFXXOTCGNUZICW-CYBMUJFWSA-N 2 2 306.458 0.928 50 0 DCAALP C[NH+](C)[C@H](CNC(=O)C[N@@H+]1CCNC(=O)CC1)c1ccccc1 ZINC000097096439 282238121 /nfs/dbraw/zinc/23/81/21/282238121.db2.gz CROZJIIGWVBSMK-OAHLLOKOSA-N 2 2 318.421 0.227 50 0 DCAALP C[NH+](C)[C@H](CNC(=O)C[N@H+]1CCNC(=O)CC1)c1ccccc1 ZINC000097096439 282238122 /nfs/dbraw/zinc/23/81/22/282238122.db2.gz CROZJIIGWVBSMK-OAHLLOKOSA-N 2 2 318.421 0.227 50 0 DCAALP CCCc1c[nH+]c(C)nc1N1CC[NH2+][C@@H](C(=O)NC2CC2)C1 ZINC000072149204 191053990 /nfs/dbraw/zinc/05/39/90/191053990.db2.gz VWQUCHAPMIIYOW-CQSZACIVSA-N 2 2 303.410 0.794 50 0 DCAALP Nc1nc(NC2CC2)c2c([nH+]1)CCN(C(=O)[C@H]1C=CC[NH2+]1)CC2 ZINC000072423171 191158819 /nfs/dbraw/zinc/15/88/19/191158819.db2.gz NMEUMXAKYAFTSP-CYBMUJFWSA-N 2 2 314.393 0.088 50 0 DCAALP O=C([C@H]1[NH2+]CCc2nc[nH]c21)N1CCN(c2cccc[nH+]2)CC1 ZINC000072475862 191177764 /nfs/dbraw/zinc/17/77/64/191177764.db2.gz UQZMHSBTPFEABO-HNNXBMFYSA-N 2 2 312.377 0.340 50 0 DCAALP C[C@H]1CN(C(=O)c2cccc(C[NH+]3CCOCC3)c2)CC[NH2+]1 ZINC000237572160 202288413 /nfs/dbraw/zinc/28/84/13/202288413.db2.gz BVHTVHIQDSMCKE-AWEZNQCLSA-N 2 2 303.406 0.953 50 0 DCAALP Cn1cncc1C[NH2+]CCC[NH+]1CCN(c2ncccn2)CC1 ZINC000237926960 202393359 /nfs/dbraw/zinc/39/33/59/202393359.db2.gz KALZTIHOJDDDCR-UHFFFAOYSA-N 2 2 315.425 0.512 50 0 DCAALP CCn1c(Cn2cncn2)nnc1C1CC[NH+](CC[NH3+])CC1 ZINC000092037767 193144546 /nfs/dbraw/zinc/14/45/46/193144546.db2.gz JCYKYAIIVSGWKV-UHFFFAOYSA-N 2 2 304.402 0.076 50 0 DCAALP Cc1nc(C2CC[NH+](CC(=O)N3CC[NH+](C)CC3)CC2)no1 ZINC000093169530 193210908 /nfs/dbraw/zinc/21/09/08/193210908.db2.gz LJWQAZSKYUMUAD-UHFFFAOYSA-N 2 2 307.398 0.331 50 0 DCAALP C[NH+](C)CCOc1cccc(C[NH+]2CCN(C(N)=O)CC2)c1 ZINC000216497288 257273658 /nfs/dbraw/zinc/27/36/58/257273658.db2.gz KESFJUGCCSWQDP-UHFFFAOYSA-N 2 2 306.410 0.823 50 0 DCAALP Cn1cc[nH+]c1N1CC[NH+](CC(=O)NCc2ccccc2)CC1 ZINC000013694358 395688762 /nfs/dbraw/zinc/68/87/62/395688762.db2.gz OLJGSNITFIXVSO-UHFFFAOYSA-N 2 2 313.405 0.859 50 0 DCAALP CN(C[C@H](O)CN1CC[NH+](C)CC1)c1[nH+]cnc2[nH]ccc21 ZINC000096405434 395752816 /nfs/dbraw/zinc/75/28/16/395752816.db2.gz RYNWLHNQJYJLTO-LBPRGKRZSA-N 2 2 304.398 0.002 50 0 DCAALP CN(C[C@H](O)C[NH+]1CCN(C)CC1)c1[nH+]cnc2[nH]ccc21 ZINC000096405434 395752817 /nfs/dbraw/zinc/75/28/17/395752817.db2.gz RYNWLHNQJYJLTO-LBPRGKRZSA-N 2 2 304.398 0.002 50 0 DCAALP COC[C@@H](C)NC(=O)C[N@@H+]1CC[C@H](CNc2cccc[nH+]2)C1 ZINC000097200580 395755657 /nfs/dbraw/zinc/75/56/57/395755657.db2.gz RZNHTQQTKYPCTJ-ZIAGYGMSSA-N 2 2 306.410 0.967 50 0 DCAALP COC[C@@H](C)NC(=O)C[N@H+]1CC[C@H](CNc2cccc[nH+]2)C1 ZINC000097200580 395755658 /nfs/dbraw/zinc/75/56/58/395755658.db2.gz RZNHTQQTKYPCTJ-ZIAGYGMSSA-N 2 2 306.410 0.967 50 0 DCAALP CC(=O)N1CCC[N@@H+]([C@@H]2CN(Cc3[nH+]ccn3C)C[C@H]2C)CC1 ZINC000257365988 396047075 /nfs/dbraw/zinc/04/70/75/396047075.db2.gz FGNAURCBEZQFSG-GDBMZVCRSA-N 2 2 319.453 0.795 50 0 DCAALP CC(=O)N1CCC[N@H+]([C@@H]2CN(Cc3[nH+]ccn3C)C[C@H]2C)CC1 ZINC000257365988 396047076 /nfs/dbraw/zinc/04/70/76/396047076.db2.gz FGNAURCBEZQFSG-GDBMZVCRSA-N 2 2 319.453 0.795 50 0 DCAALP CCc1[nH+]ccn1CC[NH+]1CCN(c2cc(C)[nH+]c(N)n2)CC1 ZINC000252480501 396019995 /nfs/dbraw/zinc/01/99/95/396019995.db2.gz CBBQQCJTTVDLRL-UHFFFAOYSA-N 3 2 315.425 0.948 50 0 DCAALP CCc1nccn1CC[NH+]1CCN(c2cc(C)[nH+]c(N)n2)CC1 ZINC000252480501 396019996 /nfs/dbraw/zinc/01/99/96/396019996.db2.gz CBBQQCJTTVDLRL-UHFFFAOYSA-N 2 2 315.425 0.948 50 0 DCAALP C[C@H](O)C[NH+]1CCN(C(=O)[C@@H](c2ccccc2)[NH+](C)C)CC1 ZINC000069742766 396089295 /nfs/dbraw/zinc/08/92/95/396089295.db2.gz SKFRMLXYYQTXGR-GOEBONIOSA-N 2 2 305.422 0.814 50 0 DCAALP C[C@@H](O)C[NH+]1CCN(C(=O)[C@@H](c2ccccc2)[NH+](C)C)CC1 ZINC000069742767 396089649 /nfs/dbraw/zinc/08/96/49/396089649.db2.gz SKFRMLXYYQTXGR-GDBMZVCRSA-N 2 2 305.422 0.814 50 0 DCAALP C[C@@H](C(=O)N[C@H]1CC[NH+](Cc2ccccc2)C1)[N@H+](C)CC(N)=O ZINC000071822576 396116764 /nfs/dbraw/zinc/11/67/64/396116764.db2.gz VYNQDDWHCUUPPU-ZFWWWQNUSA-N 2 2 318.421 0.183 50 0 DCAALP C[C@@H](C(=O)N[C@H]1CC[NH+](Cc2ccccc2)C1)[N@@H+](C)CC(N)=O ZINC000071822576 396116768 /nfs/dbraw/zinc/11/67/68/396116768.db2.gz VYNQDDWHCUUPPU-ZFWWWQNUSA-N 2 2 318.421 0.183 50 0 DCAALP C[C@@H](C(=O)N[C@H]1CC[N@H+](Cc2ccccc2)C1)[NH+](C)CC(N)=O ZINC000071822576 396116773 /nfs/dbraw/zinc/11/67/73/396116773.db2.gz VYNQDDWHCUUPPU-ZFWWWQNUSA-N 2 2 318.421 0.183 50 0 DCAALP C[C@@H](C(=O)N[C@H]1CC[N@@H+](Cc2ccccc2)C1)[NH+](C)CC(N)=O ZINC000071822576 396116776 /nfs/dbraw/zinc/11/67/76/396116776.db2.gz VYNQDDWHCUUPPU-ZFWWWQNUSA-N 2 2 318.421 0.183 50 0 DCAALP C[C@H](C(=O)N1CCC[N@H+](Cc2cnn(C)c2)CC1)n1cc[nH+]c1 ZINC000069621799 396084714 /nfs/dbraw/zinc/08/47/14/396084714.db2.gz DOFDCYINMVCMSG-CQSZACIVSA-N 2 2 316.409 0.912 50 0 DCAALP C[C@H](C(=O)N1CCC[N@@H+](Cc2cnn(C)c2)CC1)n1cc[nH+]c1 ZINC000069621799 396084717 /nfs/dbraw/zinc/08/47/17/396084717.db2.gz DOFDCYINMVCMSG-CQSZACIVSA-N 2 2 316.409 0.912 50 0 DCAALP O=C1C[C@H]([NH2+]Cc2cccnc2)CN1CC[NH+]1CCOCC1 ZINC000177353639 396172931 /nfs/dbraw/zinc/17/29/31/396172931.db2.gz YAZBEHZHIUBVRW-HNNXBMFYSA-N 2 2 304.394 0.104 50 0 DCAALP C[N@@H+]1CCCN(CC(=O)N2CCC[C@H](c3[nH]cc[nH+]3)C2)CC1 ZINC000077517229 396225142 /nfs/dbraw/zinc/22/51/42/396225142.db2.gz JPIMKDXJQCGSGV-AWEZNQCLSA-N 2 2 305.426 0.753 50 0 DCAALP C[N@H+]1CCCN(CC(=O)N2CCC[C@H](c3[nH]cc[nH+]3)C2)CC1 ZINC000077517229 396225144 /nfs/dbraw/zinc/22/51/44/396225144.db2.gz JPIMKDXJQCGSGV-AWEZNQCLSA-N 2 2 305.426 0.753 50 0 DCAALP C[N@@H+]1CCC[C@](O)(CN2CC[NH+](Cc3ccncc3)CC2)C1 ZINC000046087377 415256139 /nfs/dbraw/zinc/25/61/39/415256139.db2.gz SPXVTAGGCOSJKP-QGZVFWFLSA-N 2 2 304.438 0.656 50 0 DCAALP C[N@H+]1CCC[C@](O)(CN2CC[NH+](Cc3ccncc3)CC2)C1 ZINC000046087377 415256146 /nfs/dbraw/zinc/25/61/46/415256146.db2.gz SPXVTAGGCOSJKP-QGZVFWFLSA-N 2 2 304.438 0.656 50 0 DCAALP C[N@@H+]1CCC[C@](O)(C[NH+]2CCN(Cc3ccncc3)CC2)C1 ZINC000046087377 415256148 /nfs/dbraw/zinc/25/61/48/415256148.db2.gz SPXVTAGGCOSJKP-QGZVFWFLSA-N 2 2 304.438 0.656 50 0 DCAALP C[N@H+]1CCC[C@](O)(C[NH+]2CCN(Cc3ccncc3)CC2)C1 ZINC000046087377 415256150 /nfs/dbraw/zinc/25/61/50/415256150.db2.gz SPXVTAGGCOSJKP-QGZVFWFLSA-N 2 2 304.438 0.656 50 0 DCAALP CC[N@@H+]1CCC[C@@H](C[NH+]2CCN(CCn3cncn3)CC2)C1 ZINC000215962364 545938882 /nfs/dbraw/zinc/93/88/82/545938882.db2.gz LKTJWWGRVQGGKW-MRXNPFEDSA-N 2 2 306.458 0.628 50 0 DCAALP CC[N@H+]1CCC[C@@H](C[NH+]2CCN(CCn3cncn3)CC2)C1 ZINC000215962364 545938884 /nfs/dbraw/zinc/93/88/84/545938884.db2.gz LKTJWWGRVQGGKW-MRXNPFEDSA-N 2 2 306.458 0.628 50 0 DCAALP COCC[N@@H+]1CC[C@@H](C[NH+](C)Cc2c(CO)cnc(C)c2O)C1 ZINC000952984713 685601877 /nfs/dbraw/zinc/60/18/77/685601877.db2.gz YZNDHOLUFGYZBM-AWEZNQCLSA-N 2 2 323.437 0.988 50 0 DCAALP COCC[N@H+]1CC[C@@H](C[NH+](C)Cc2c(CO)cnc(C)c2O)C1 ZINC000952984713 685601878 /nfs/dbraw/zinc/60/18/78/685601878.db2.gz YZNDHOLUFGYZBM-AWEZNQCLSA-N 2 2 323.437 0.988 50 0 DCAALP COCC[NH+]1CC[C@@H](C[N@H+](C)Cc2c(CO)cnc(C)c2O)C1 ZINC000952984713 685601879 /nfs/dbraw/zinc/60/18/79/685601879.db2.gz YZNDHOLUFGYZBM-AWEZNQCLSA-N 2 2 323.437 0.988 50 0 DCAALP COCC[NH+]1CC[C@@H](C[N@@H+](C)Cc2c(CO)cnc(C)c2O)C1 ZINC000952984713 685601880 /nfs/dbraw/zinc/60/18/80/685601880.db2.gz YZNDHOLUFGYZBM-AWEZNQCLSA-N 2 2 323.437 0.988 50 0 DCAALP CO[C@@H]1CS(=O)(=O)C[C@H]1[NH2+]C1CC(C)(C)[NH2+]C(C)(C)C1 ZINC000824499179 758778078 /nfs/dbraw/zinc/77/80/78/758778078.db2.gz JLERGOOFBLKOCB-VXGBXAGGSA-N 2 2 304.456 0.697 50 0 DCAALP C[NH+](C)C[C@@H]1CN(C(=O)C[N@H+](C)Cc2cccnc2)C[C@@H]1CO ZINC000091624652 193080599 /nfs/dbraw/zinc/08/05/99/193080599.db2.gz AHJXFLKONMTYNW-HZPDHXFCSA-N 2 2 320.437 0.142 50 0 DCAALP C[NH+](C)C[C@@H]1CN(C(=O)C[N@@H+](C)Cc2cccnc2)C[C@@H]1CO ZINC000091624652 193080600 /nfs/dbraw/zinc/08/06/00/193080600.db2.gz AHJXFLKONMTYNW-HZPDHXFCSA-N 2 2 320.437 0.142 50 0 DCAALP CC(=O)Nc1ccc(CNC(=O)C[NH2+]CCc2c[nH]c[nH+]2)cc1 ZINC000065422744 184342197 /nfs/dbraw/zinc/34/21/97/184342197.db2.gz YBDSHQSTDLEANF-UHFFFAOYSA-N 2 2 315.377 0.817 50 0 DCAALP CC(=O)Nc1ccc(CNC(=O)C[NH2+]CCc2c[nH+]c[nH]2)cc1 ZINC000065422744 184342199 /nfs/dbraw/zinc/34/21/99/184342199.db2.gz YBDSHQSTDLEANF-UHFFFAOYSA-N 2 2 315.377 0.817 50 0 DCAALP CCc1c[nH+]c(C)nc1N[C@@H]1CC[N@H+](CC(=O)N(C)C)C[C@H]1O ZINC000426411254 257251865 /nfs/dbraw/zinc/25/18/65/257251865.db2.gz GVUXCXHRNXFCNS-ZIAGYGMSSA-N 2 2 321.425 0.283 50 0 DCAALP CCc1c[nH+]c(C)nc1N[C@@H]1CC[N@@H+](CC(=O)N(C)C)C[C@H]1O ZINC000426411254 257251867 /nfs/dbraw/zinc/25/18/67/257251867.db2.gz GVUXCXHRNXFCNS-ZIAGYGMSSA-N 2 2 321.425 0.283 50 0 DCAALP COC(=O)Cn1c2ccccc2n(CC[NH+]2CCOCC2)c1=[NH2+] ZINC000001822121 395681112 /nfs/dbraw/zinc/68/11/12/395681112.db2.gz SQMXFODMVWYJRA-UHFFFAOYSA-N 2 2 318.377 0.427 50 0 DCAALP O=C(C[N@H+]1CCC[C@@H](O)C1)N1CC[NH+](Cc2ccco2)CC1 ZINC000051204685 395848429 /nfs/dbraw/zinc/84/84/29/395848429.db2.gz LDLKGGYPUZUMJR-CQSZACIVSA-N 2 2 307.394 0.381 50 0 DCAALP O=C(C[N@@H+]1CCC[C@@H](O)C1)N1CC[NH+](Cc2ccco2)CC1 ZINC000051204685 395848432 /nfs/dbraw/zinc/84/84/32/395848432.db2.gz LDLKGGYPUZUMJR-CQSZACIVSA-N 2 2 307.394 0.381 50 0 DCAALP Cc1ccnn1CC[NH+]1CCC(C(N)=O)([NH+]2CCCCC2)CC1 ZINC000252480493 396020246 /nfs/dbraw/zinc/02/02/46/396020246.db2.gz CAZWOJISPGIZTI-UHFFFAOYSA-N 2 2 319.453 0.997 50 0 DCAALP C[C@H]1C[NH+]=C(N2CC[NH+](C[C@H](O)Cn3cccn3)CC2)S1 ZINC000079497137 396265739 /nfs/dbraw/zinc/26/57/39/396265739.db2.gz HDPNWYWAENKUIG-STQMWFEESA-N 2 2 309.439 0.353 50 0 DCAALP C[N@@H+]1CCC[C@@](O)(CN2CC[NH+](Cc3ccncc3)CC2)C1 ZINC000046087378 415256085 /nfs/dbraw/zinc/25/60/85/415256085.db2.gz SPXVTAGGCOSJKP-KRWDZBQOSA-N 2 2 304.438 0.656 50 0 DCAALP C[N@H+]1CCC[C@@](O)(CN2CC[NH+](Cc3ccncc3)CC2)C1 ZINC000046087378 415256089 /nfs/dbraw/zinc/25/60/89/415256089.db2.gz SPXVTAGGCOSJKP-KRWDZBQOSA-N 2 2 304.438 0.656 50 0 DCAALP C[N@@H+]1CCC[C@@](O)(C[NH+]2CCN(Cc3ccncc3)CC2)C1 ZINC000046087378 415256095 /nfs/dbraw/zinc/25/60/95/415256095.db2.gz SPXVTAGGCOSJKP-KRWDZBQOSA-N 2 2 304.438 0.656 50 0 DCAALP C[N@H+]1CCC[C@@](O)(C[NH+]2CCN(Cc3ccncc3)CC2)C1 ZINC000046087378 415256101 /nfs/dbraw/zinc/25/61/01/415256101.db2.gz SPXVTAGGCOSJKP-KRWDZBQOSA-N 2 2 304.438 0.656 50 0 DCAALP CC(=O)Nn1c(C)cc(C[NH+]2CCN3CC[N@@H+](C)C[C@H]3C2)c1C ZINC000106258562 415640384 /nfs/dbraw/zinc/64/03/84/415640384.db2.gz ZSPIIEBXSOIWKN-KRWDZBQOSA-N 2 2 319.453 0.627 50 0 DCAALP CC(=O)Nn1c(C)cc(C[NH+]2CCN3CC[N@H+](C)C[C@H]3C2)c1C ZINC000106258562 415640393 /nfs/dbraw/zinc/64/03/93/415640393.db2.gz ZSPIIEBXSOIWKN-KRWDZBQOSA-N 2 2 319.453 0.627 50 0 DCAALP CC(=O)Nn1c(C)cc(C[N@H+]2CCN3CC[NH+](C)C[C@H]3C2)c1C ZINC000106258562 415640397 /nfs/dbraw/zinc/64/03/97/415640397.db2.gz ZSPIIEBXSOIWKN-KRWDZBQOSA-N 2 2 319.453 0.627 50 0 DCAALP CC(=O)Nn1c(C)cc(C[N@@H+]2CCN3CC[NH+](C)C[C@H]3C2)c1C ZINC000106258562 415640404 /nfs/dbraw/zinc/64/04/04/415640404.db2.gz ZSPIIEBXSOIWKN-KRWDZBQOSA-N 2 2 319.453 0.627 50 0 DCAALP C[N@@H+]1CCC[C@H]1C(=O)N1CC[NH+](C[C@@H](O)CC(F)(F)F)CC1 ZINC000240569416 416329938 /nfs/dbraw/zinc/32/99/38/416329938.db2.gz HAMFXDSPAHDYNK-RYUDHWBXSA-N 2 2 323.359 0.538 50 0 DCAALP C[N@H+]1CCC[C@H]1C(=O)N1CC[NH+](C[C@@H](O)CC(F)(F)F)CC1 ZINC000240569416 416329939 /nfs/dbraw/zinc/32/99/39/416329939.db2.gz HAMFXDSPAHDYNK-RYUDHWBXSA-N 2 2 323.359 0.538 50 0 DCAALP CCn1c(C[NH+]2CCCC2)nnc1C1CCN(C(=O)C[NH3+])CC1 ZINC000082146914 192362490 /nfs/dbraw/zinc/36/24/90/192362490.db2.gz NAQXROQBNUVYAE-UHFFFAOYSA-N 2 2 320.441 0.559 50 0 DCAALP C[NH2+]CC[NH2+]C[C@@]1(O)CCCN(CCc2ccccc2)C1=O ZINC000067821418 190725442 /nfs/dbraw/zinc/72/54/42/190725442.db2.gz WRLJBUWFAOJETE-KRWDZBQOSA-N 2 2 305.422 0.392 50 0 DCAALP CCCn1cc[nH+]c1CN1CC[NH2+][C@H](C(=O)N2CCCC2)C1 ZINC000072138763 191048197 /nfs/dbraw/zinc/04/81/97/191048197.db2.gz KRYMLXBKOLAFSJ-AWEZNQCLSA-N 2 2 305.426 0.689 50 0 DCAALP O=C(C[C@@H]1COCC[NH2+]1)N1CC[NH+](Cc2ccccn2)CC1 ZINC000072122368 191039690 /nfs/dbraw/zinc/03/96/90/191039690.db2.gz OUNGNZHYEFRUAP-OAHLLOKOSA-N 2 2 304.394 0.104 50 0 DCAALP C[NH+](C)CC(=O)N1CC[NH+](C[C@@H](O)c2ccccc2F)CC1 ZINC000072270840 191094492 /nfs/dbraw/zinc/09/44/92/191094492.db2.gz VWBZRHNCPGRJNQ-OAHLLOKOSA-N 2 2 309.385 0.565 50 0 DCAALP Cn1c(C[NH+](C)C)nnc1[C@@H]1CCC[N@@H+](C2CC[NH2+]CC2)C1 ZINC000072409876 191153700 /nfs/dbraw/zinc/15/37/00/191153700.db2.gz ITJKWRMSPORZHK-CYBMUJFWSA-N 3 2 306.458 0.808 50 0 DCAALP Cn1c(C[NH+](C)C)nnc1[C@@H]1CCC[N@H+](C2CC[NH2+]CC2)C1 ZINC000072409876 191153703 /nfs/dbraw/zinc/15/37/03/191153703.db2.gz ITJKWRMSPORZHK-CYBMUJFWSA-N 3 2 306.458 0.808 50 0 DCAALP C[NH+](C)C[C@@]1(O)CCN(c2[nH+]c3c(cc2C(N)=O)CCC3)C1 ZINC000072422657 191158501 /nfs/dbraw/zinc/15/85/01/191158501.db2.gz CKZGZMVEWHJLKZ-INIZCTEOSA-N 2 2 304.394 0.172 50 0 DCAALP Cn1c(C[NH+]2CCCCC2)nnc1[C@@H]1CCCN(C(=O)C[NH3+])C1 ZINC000072424335 191160516 /nfs/dbraw/zinc/16/05/16/191160516.db2.gz JOLDJDHSWNWUON-CYBMUJFWSA-N 2 2 320.441 0.466 50 0 DCAALP CCn1cc[nH+]c1C1CC[NH+](CC(=O)N2CCOCC2)CC1 ZINC000091435267 193055049 /nfs/dbraw/zinc/05/50/49/193055049.db2.gz JCIYYLUTARXVJS-UHFFFAOYSA-N 2 2 306.410 0.941 50 0 DCAALP C[NH+]1CCN(C(=O)C[N@@H+]2CCC[C@@](CO)(CC3CC3)C2)CC1 ZINC000091966571 193134099 /nfs/dbraw/zinc/13/40/99/193134099.db2.gz GQQCPROLXJLGMA-QGZVFWFLSA-N 2 2 309.454 0.635 50 0 DCAALP C[NH+]1CCN(C(=O)C[N@H+]2CCC[C@@](CO)(CC3CC3)C2)CC1 ZINC000091966571 193134101 /nfs/dbraw/zinc/13/41/01/193134101.db2.gz GQQCPROLXJLGMA-QGZVFWFLSA-N 2 2 309.454 0.635 50 0 DCAALP Cc1[nH+]ccn1Cc1cccc(CNC(=O)[C@@H]2COCC[NH2+]2)c1 ZINC000237631022 257238688 /nfs/dbraw/zinc/23/86/88/257238688.db2.gz MOCMMNDWWJKWCK-INIZCTEOSA-N 2 2 314.389 0.844 50 0 DCAALP Cc1[nH+]ccn1CCN(C)c1cc(C2CC([NH3+])C2)[nH+]c(N)n1 ZINC000220403160 395848814 /nfs/dbraw/zinc/84/88/14/395848814.db2.gz WIIBPEZHBSOSFT-UHFFFAOYSA-N 3 2 301.398 0.905 50 0 DCAALP CC[C@@H](C)NC(=O)C[NH+]1CCN(c2cc[nH+]c(N(C)C)n2)CC1 ZINC000071916182 396125170 /nfs/dbraw/zinc/12/51/70/396125170.db2.gz VNIRKLOUEDITIZ-CYBMUJFWSA-N 2 2 320.441 0.579 50 0 DCAALP COc1cccc2c1OCCC[N@H+](C[C@]1(O)C[NH2+]CCOC1)C2 ZINC000077505882 415462733 /nfs/dbraw/zinc/46/27/33/415462733.db2.gz ZGRWFIQWVVGQKU-QGZVFWFLSA-N 2 2 322.405 0.631 50 0 DCAALP COc1cccc2c1OCCC[N@@H+](C[C@]1(O)C[NH2+]CCOC1)C2 ZINC000077505882 415462736 /nfs/dbraw/zinc/46/27/36/415462736.db2.gz ZGRWFIQWVVGQKU-QGZVFWFLSA-N 2 2 322.405 0.631 50 0 DCAALP CN(C)c1[nH+]cc(C[N@@H+]2CCCN(c3cccnn3)CC2)n1C ZINC000643885961 417411874 /nfs/dbraw/zinc/41/18/74/417411874.db2.gz CRGYDCZGYHHCIW-UHFFFAOYSA-N 2 2 315.425 0.988 50 0 DCAALP CN(C)c1[nH+]cc(C[N@H+]2CCCN(c3cccnn3)CC2)n1C ZINC000643885961 417411880 /nfs/dbraw/zinc/41/18/80/417411880.db2.gz CRGYDCZGYHHCIW-UHFFFAOYSA-N 2 2 315.425 0.988 50 0 DCAALP CC(C)[NH+]1CCN(C2CC[NH+](Cc3nccc(N)n3)CC2)CC1 ZINC000328864146 546039877 /nfs/dbraw/zinc/03/98/77/546039877.db2.gz GAZLMJMYSKDJCQ-UHFFFAOYSA-N 2 2 318.469 1.049 50 0 DCAALP C[C@@](O)(C[N@@H+]1CCC[C@@H](N2CC[NH2+]CC2=O)C1)C(F)(F)F ZINC000952877369 768941915 /nfs/dbraw/zinc/94/19/15/768941915.db2.gz OZAUOBKIZXCOFS-ZYHUDNBSSA-N 2 2 309.332 0.196 50 0 DCAALP C[C@@](O)(C[N@H+]1CCC[C@@H](N2CC[NH2+]CC2=O)C1)C(F)(F)F ZINC000952877369 768941918 /nfs/dbraw/zinc/94/19/18/768941918.db2.gz OZAUOBKIZXCOFS-ZYHUDNBSSA-N 2 2 309.332 0.196 50 0 DCAALP C[N@H+](CCO[NH+]=C(N)CN1CCOCC1)Cc1ccccc1 ZINC000408521630 529924634 /nfs/dbraw/zinc/92/46/34/529924634.db2.gz DGYFTILKWPRJAV-UHFFFAOYSA-N 2 2 306.410 0.949 50 0 DCAALP C[N@@H+](CCO[NH+]=C(N)CN1CCOCC1)Cc1ccccc1 ZINC000408521630 529924635 /nfs/dbraw/zinc/92/46/35/529924635.db2.gz DGYFTILKWPRJAV-UHFFFAOYSA-N 2 2 306.410 0.949 50 0 DCAALP CCn1ncnc1C[N@@H+]1CC[C@@H]2[C@@H](CCC(=O)N2CC[NH2+]C)C1 ZINC000072453640 191171512 /nfs/dbraw/zinc/17/15/12/191171512.db2.gz LRJUITHSPANKCU-UONOGXRCSA-N 2 2 320.441 0.330 50 0 DCAALP CCn1ncnc1C[N@H+]1CC[C@@H]2[C@@H](CCC(=O)N2CC[NH2+]C)C1 ZINC000072453640 191171515 /nfs/dbraw/zinc/17/15/15/191171515.db2.gz LRJUITHSPANKCU-UONOGXRCSA-N 2 2 320.441 0.330 50 0 DCAALP Cn1nncc1C[NH+]1CCC(CC(=O)N2CC[NH+](C)CC2)CC1 ZINC000093142227 193207401 /nfs/dbraw/zinc/20/74/01/193207401.db2.gz JIFQLWJWKJSVNE-UHFFFAOYSA-N 2 2 320.441 0.191 50 0 DCAALP O=C(NCc1[nH]cc[nH+]1)N1CC[N@H+](CC2CC2)[C@@H](CCO)C1 ZINC000426420134 257251674 /nfs/dbraw/zinc/25/16/74/257251674.db2.gz NEGZFJGXLVUWKG-ZDUSSCGKSA-N 2 2 307.398 0.398 50 0 DCAALP O=C(NCc1[nH]cc[nH+]1)N1CC[N@@H+](CC2CC2)[C@@H](CCO)C1 ZINC000426420134 257251675 /nfs/dbraw/zinc/25/16/75/257251675.db2.gz NEGZFJGXLVUWKG-ZDUSSCGKSA-N 2 2 307.398 0.398 50 0 DCAALP COc1cc2c(cc1O)CC[N@H+](C[C@H](O)C[NH2+]CCO)[C@@H]2C ZINC000001837056 395681098 /nfs/dbraw/zinc/68/10/98/395681098.db2.gz ORRQVCLFTXFXAG-DGCLKSJQSA-N 2 2 310.394 0.263 50 0 biogenic DCAALP COc1cc2c(cc1O)CC[N@@H+](C[C@H](O)C[NH2+]CCO)[C@@H]2C ZINC000001837056 395681099 /nfs/dbraw/zinc/68/10/99/395681099.db2.gz ORRQVCLFTXFXAG-DGCLKSJQSA-N 2 2 310.394 0.263 50 0 biogenic DCAALP CC(=O)N1CC[N@@H+](C2CC[NH+](Cc3ccco3)CC2)C[C@@H](O)C1 ZINC000097634940 395759166 /nfs/dbraw/zinc/75/91/66/395759166.db2.gz FFBIKTUDBPOIDZ-INIZCTEOSA-N 2 2 321.421 0.769 50 0 DCAALP CC(=O)N1CC[N@H+](C2CC[NH+](Cc3ccco3)CC2)C[C@@H](O)C1 ZINC000097634940 395759168 /nfs/dbraw/zinc/75/91/68/395759168.db2.gz FFBIKTUDBPOIDZ-INIZCTEOSA-N 2 2 321.421 0.769 50 0 DCAALP CCCn1cnnc1CNC(=O)C[N@H+](C)C1CC[NH+](C)CC1 ZINC000219284210 395844870 /nfs/dbraw/zinc/84/48/70/395844870.db2.gz SHPMQTVTLISKQD-UHFFFAOYSA-N 2 2 308.430 0.330 50 0 DCAALP CCCn1cnnc1CNC(=O)C[N@@H+](C)C1CC[NH+](C)CC1 ZINC000219284210 395844871 /nfs/dbraw/zinc/84/48/71/395844871.db2.gz SHPMQTVTLISKQD-UHFFFAOYSA-N 2 2 308.430 0.330 50 0 DCAALP CN1CC[N@H+](C)CC12CCN(c1cc(NCCO)[nH+]cn1)CC2 ZINC000067604069 396029443 /nfs/dbraw/zinc/02/94/43/396029443.db2.gz RQXBKHYIPDWKBE-UHFFFAOYSA-N 2 2 320.441 0.097 50 0 DCAALP CN1CC[N@@H+](C)CC12CCN(c1cc(NCCO)[nH+]cn1)CC2 ZINC000067604069 396029447 /nfs/dbraw/zinc/02/94/47/396029447.db2.gz RQXBKHYIPDWKBE-UHFFFAOYSA-N 2 2 320.441 0.097 50 0 DCAALP CN1CC[N@H+](C)CC12CCN(c1cc(NCCO)nc[nH+]1)CC2 ZINC000067604069 396029451 /nfs/dbraw/zinc/02/94/51/396029451.db2.gz RQXBKHYIPDWKBE-UHFFFAOYSA-N 2 2 320.441 0.097 50 0 DCAALP CN1CC[N@@H+](C)CC12CCN(c1cc(NCCO)nc[nH+]1)CC2 ZINC000067604069 396029453 /nfs/dbraw/zinc/02/94/53/396029453.db2.gz RQXBKHYIPDWKBE-UHFFFAOYSA-N 2 2 320.441 0.097 50 0 DCAALP C1=CC[NH+]([C@H]2CCN(c3cc(N4CCOCC4)[nH+]cn3)C2)C1 ZINC000277281703 396059492 /nfs/dbraw/zinc/05/94/92/396059492.db2.gz AQJWMSNTKUVOSP-AWEZNQCLSA-N 2 2 301.394 0.764 50 0 DCAALP [NH3+]C[C@H]1CN(c2[nH+]cnc3c2cnn3-c2ccccc2)CCO1 ZINC000261779696 396064789 /nfs/dbraw/zinc/06/47/89/396064789.db2.gz RSBHRCJLGDBYDC-ZDUSSCGKSA-N 2 2 310.361 0.979 50 0 DCAALP CC[C@H](C)NC(=O)C[NH+]1CCN(c2cc[nH+]c(N(C)C)n2)CC1 ZINC000071916183 396125511 /nfs/dbraw/zinc/12/55/11/396125511.db2.gz VNIRKLOUEDITIZ-ZDUSSCGKSA-N 2 2 320.441 0.579 50 0 DCAALP O[C@@]1(C[NH+]2CCC(Oc3cccnc3)CC2)C[NH2+]CCOC1 ZINC000077338213 396219505 /nfs/dbraw/zinc/21/95/05/396219505.db2.gz JHUDQUBQCDNQGO-MRXNPFEDSA-N 2 2 307.394 0.276 50 0 DCAALP C[C@@H](CNS(=O)(=O)C1CC1)[NH2+]CCc1cn2ccccc2[nH+]1 ZINC000584892829 396634063 /nfs/dbraw/zinc/63/40/63/396634063.db2.gz JLHCSGUXLNFOKR-LBPRGKRZSA-N 2 2 322.434 0.937 50 0 DCAALP C[N@H+](CC(=O)NCc1nc(C(C)(C)C)no1)C1CC[NH2+]CC1 ZINC000584900120 396636428 /nfs/dbraw/zinc/63/64/28/396636428.db2.gz UVYBSCPIXQJPQG-UHFFFAOYSA-N 2 2 309.414 0.667 50 0 DCAALP C[N@@H+](CC(=O)NCc1nc(C(C)(C)C)no1)C1CC[NH2+]CC1 ZINC000584900120 396636430 /nfs/dbraw/zinc/63/64/30/396636430.db2.gz UVYBSCPIXQJPQG-UHFFFAOYSA-N 2 2 309.414 0.667 50 0 DCAALP CSCC[C@@H]([NH3+])C(=O)N1CC[NH+](Cc2ccccn2)CC1 ZINC000130994322 196130652 /nfs/dbraw/zinc/13/06/52/196130652.db2.gz GSNQLWAUGUDPRE-CQSZACIVSA-N 2 2 308.451 0.806 50 0 DCAALP C[C@@H](C[NH+]1CCOCC1)NC(=O)NC[C@@H](c1ccco1)[NH+](C)C ZINC000044949295 415239934 /nfs/dbraw/zinc/23/99/34/415239934.db2.gz CBLDOLYUEWSAHL-KBPBESRZSA-N 2 2 324.425 0.902 50 0 DCAALP C[C@H](C[NH+]1CCOCC1)Nc1cc(N2CCC[C@H]2CO)[nH+]cn1 ZINC000106905916 415652849 /nfs/dbraw/zinc/65/28/49/415652849.db2.gz KTKPXCQEOHSRHC-KGLIPLIRSA-N 2 2 321.425 0.570 50 0 DCAALP OCc1nc(CC[NH2+]C2CC[NH+](Cc3ccco3)CC2)no1 ZINC000670473771 547103116 /nfs/dbraw/zinc/10/31/16/547103116.db2.gz SXLXTPAWIPSTKJ-UHFFFAOYSA-N 2 2 306.366 0.952 50 0 DCAALP Cc1[nH+]ccn1CCCn1ncc(N2CC[NH+](C)CC2)cc1=O ZINC000095528236 185378378 /nfs/dbraw/zinc/37/83/78/185378378.db2.gz SRLAYOFGIXPMCC-UHFFFAOYSA-N 2 2 316.409 0.590 50 0 DCAALP Cn1cnnc1C1CC[NH+](Cc2cc3n(n2)CC[NH2+]C3)CC1 ZINC000072129129 191042848 /nfs/dbraw/zinc/04/28/48/191042848.db2.gz FPHWKMSEPUMCEP-UHFFFAOYSA-N 2 2 301.398 0.494 50 0 DCAALP C[NH+](C)C[C@@]1(O)CCN(C(=O)C[N@H+](C)Cc2ccncc2)C1 ZINC000072168730 191068547 /nfs/dbraw/zinc/06/85/47/191068547.db2.gz ZEXXKFFFPBFWGU-INIZCTEOSA-N 2 2 306.410 0.038 50 0 DCAALP C[NH+](C)C[C@@]1(O)CCN(C(=O)C[N@@H+](C)Cc2ccncc2)C1 ZINC000072168730 191068550 /nfs/dbraw/zinc/06/85/50/191068550.db2.gz ZEXXKFFFPBFWGU-INIZCTEOSA-N 2 2 306.410 0.038 50 0 DCAALP CCc1ccc(CN2CC[NH2+][C@H](C(=O)N3CC[NH+](C)CC3)C2)o1 ZINC000072169274 191068576 /nfs/dbraw/zinc/06/85/76/191068576.db2.gz URAJCYVDOKGVKW-INIZCTEOSA-N 2 2 320.437 0.390 50 0 DCAALP C[NH+](C)CC(=O)N1CC[NH+](C[C@H](O)c2ccccc2F)CC1 ZINC000072270839 191094294 /nfs/dbraw/zinc/09/42/94/191094294.db2.gz VWBZRHNCPGRJNQ-HNNXBMFYSA-N 2 2 309.385 0.565 50 0 DCAALP O=C(Nc1cccc(-c2c[nH]c[nH+]2)c1)N[C@@H]1C[NH2+]CC[C@H]1O ZINC000426662338 240353742 /nfs/dbraw/zinc/35/37/42/240353742.db2.gz UDOAUWFZJNRHSB-ZIAGYGMSSA-N 2 2 301.350 0.921 50 0 DCAALP Nc1cc(N)[nH+]c(SCCCSc2nc(N)cc(N)[nH+]2)n1 ZINC000002831167 395681983 /nfs/dbraw/zinc/68/19/83/395681983.db2.gz XXMBOCLOWCXOGG-UHFFFAOYSA-N 2 2 324.439 0.870 50 0 DCAALP C[C@@H]1C[NH2+]CCN1C(=O)[C@@H]1C[N@H+](Cc2ccccc2)CCO1 ZINC000125017847 395902645 /nfs/dbraw/zinc/90/26/45/395902645.db2.gz OVJXTSDOCDBLOL-ZBFHGGJFSA-N 2 2 303.406 0.708 50 0 DCAALP C[C@@H]1C[NH2+]CCN1C(=O)[C@@H]1C[N@@H+](Cc2ccccc2)CCO1 ZINC000125017847 395902647 /nfs/dbraw/zinc/90/26/47/395902647.db2.gz OVJXTSDOCDBLOL-ZBFHGGJFSA-N 2 2 303.406 0.708 50 0 DCAALP CC(C)S(=O)(=O)N1CC[C@@H]([NH2+]Cc2c[nH+]c[nH]2)[C@@H](C)C1 ZINC000229309920 395873958 /nfs/dbraw/zinc/87/39/58/395873958.db2.gz FKAKSBACPDRJEI-WCQYABFASA-N 2 2 300.428 0.948 50 0 DCAALP C[N@H+](Cc1cc(-c2cccnc2)no1)C[C@@]1(O)C[NH2+]CCOC1 ZINC000077406777 396221047 /nfs/dbraw/zinc/22/10/47/396221047.db2.gz HIYKZSFDCMQWGL-INIZCTEOSA-N 2 2 318.377 0.519 50 0 DCAALP C[N@@H+](Cc1cc(-c2cccnc2)no1)C[C@@]1(O)C[NH2+]CCOC1 ZINC000077406777 396221051 /nfs/dbraw/zinc/22/10/51/396221051.db2.gz HIYKZSFDCMQWGL-INIZCTEOSA-N 2 2 318.377 0.519 50 0 DCAALP CC(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)N1CC([NH+]2CCCCC2)C1 ZINC000299774518 416066343 /nfs/dbraw/zinc/06/63/43/416066343.db2.gz DNSSPKBVXUDRHS-HNNXBMFYSA-N 2 2 319.409 0.154 50 0 DCAALP CC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)N1CC([NH+]2CCCCC2)C1 ZINC000299774518 416066345 /nfs/dbraw/zinc/06/63/45/416066345.db2.gz DNSSPKBVXUDRHS-HNNXBMFYSA-N 2 2 319.409 0.154 50 0 DCAALP c1cc(C[NH+]2CCOCC2)cc(OCCN2CC[NH2+]CC2)c1 ZINC000299790482 416069551 /nfs/dbraw/zinc/06/95/51/416069551.db2.gz CJLCLTOQWHXJTB-UHFFFAOYSA-N 2 2 305.422 0.803 50 0 DCAALP O=C(NCC1(CO)CCCC1)[C@@H]1CCC[N@@H+]1C1CC[NH2+]CC1 ZINC000318896739 416119691 /nfs/dbraw/zinc/11/96/91/416119691.db2.gz JBNWYOZIMGFUOJ-HNNXBMFYSA-N 2 2 309.454 0.872 50 0 DCAALP O=C(NCC1(CO)CCCC1)[C@@H]1CCC[N@H+]1C1CC[NH2+]CC1 ZINC000318896739 416119693 /nfs/dbraw/zinc/11/96/93/416119693.db2.gz JBNWYOZIMGFUOJ-HNNXBMFYSA-N 2 2 309.454 0.872 50 0 DCAALP C[N@@H+]1CCCN(CC(=O)NCC2(Cn3cc[nH+]c3)CC2)CC1 ZINC000252483515 416334640 /nfs/dbraw/zinc/33/46/40/416334640.db2.gz FDEYAUMQVBLHBH-UHFFFAOYSA-N 2 2 305.426 0.417 50 0 DCAALP C[N@H+]1CCCN(CC(=O)NCC2(Cn3cc[nH+]c3)CC2)CC1 ZINC000252483515 416334641 /nfs/dbraw/zinc/33/46/41/416334641.db2.gz FDEYAUMQVBLHBH-UHFFFAOYSA-N 2 2 305.426 0.417 50 0 DCAALP Cc1[nH+]c(N(C)C)nc(N2CC[NH+](CC(=O)N(C)C)CC2)c1C ZINC000065491694 281915466 /nfs/dbraw/zinc/91/54/66/281915466.db2.gz BHXVBMFIXAUGTQ-UHFFFAOYSA-N 2 2 320.441 0.370 50 0 DCAALP CC1(C)C[N@H+](CCNC(=O)C2=NOC3(C2)CC[NH2+]CC3)CCO1 ZINC000888096527 661174002 /nfs/dbraw/zinc/17/40/02/661174002.db2.gz HKGZVFDALNSPPI-UHFFFAOYSA-N 2 2 324.425 0.112 50 0 DCAALP CC1(C)C[N@@H+](CCNC(=O)C2=NOC3(C2)CC[NH2+]CC3)CCO1 ZINC000888096527 661174004 /nfs/dbraw/zinc/17/40/04/661174004.db2.gz HKGZVFDALNSPPI-UHFFFAOYSA-N 2 2 324.425 0.112 50 0 DCAALP C[N@@H+](CCO)Cc1cccc(OC[C@H](O)C[NH+]2CCOCC2)c1 ZINC000011873581 666252721 /nfs/dbraw/zinc/25/27/21/666252721.db2.gz ZPNAFRYPCILPKU-MRXNPFEDSA-N 2 2 324.421 0.183 50 0 DCAALP C[NH+]1CCC2(CC1)CN(C(=O)CCc1cn[nH]c1)CCC[N@@H+]2C ZINC001506428137 1017269644 /nfs/dbraw/zinc/26/96/44/1017269644.db2.gz NCNIQUWLLPEGNG-UHFFFAOYSA-N 2 2 319.453 0.971 50 0 DCAALP C[NH+]1CCC2(CC1)CN(C(=O)CCc1cn[nH]c1)CCC[N@H+]2C ZINC001506428137 1017269647 /nfs/dbraw/zinc/26/96/47/1017269647.db2.gz NCNIQUWLLPEGNG-UHFFFAOYSA-N 2 2 319.453 0.971 50 0 DCAALP C[NH2+]CCN1C(=O)CC[C@H]2C[N@@H+](Cc3c[nH+]c(C)[nH]3)CC[C@H]21 ZINC000072435550 191166634 /nfs/dbraw/zinc/16/66/34/191166634.db2.gz VYJREUVKJMRWLZ-DZGCQCFKSA-N 3 2 305.426 0.750 50 0 DCAALP C[NH2+]CCN1C(=O)CC[C@H]2C[N@H+](Cc3c[nH+]c(C)[nH]3)CC[C@H]21 ZINC000072435550 191166637 /nfs/dbraw/zinc/16/66/37/191166637.db2.gz VYJREUVKJMRWLZ-DZGCQCFKSA-N 3 2 305.426 0.750 50 0 DCAALP COc1cc2c(cc1O)CC[N@H+](C[C@@H](O)C[NH2+]CCO)[C@H]2C ZINC000004029370 181064237 /nfs/dbraw/zinc/06/42/37/181064237.db2.gz ORRQVCLFTXFXAG-AAEUAGOBSA-N 2 2 310.394 0.263 50 0 DCAALP COc1cc2c(cc1O)CC[N@@H+](C[C@@H](O)C[NH2+]CCO)[C@H]2C ZINC000004029370 181064238 /nfs/dbraw/zinc/06/42/38/181064238.db2.gz ORRQVCLFTXFXAG-AAEUAGOBSA-N 2 2 310.394 0.263 50 0 DCAALP Cc1c[nH]c(C[NH+]2C[C@H](CO)[C@H](CN3CCC[N@@H+](C)CC3)C2)n1 ZINC000091680097 193089903 /nfs/dbraw/zinc/08/99/03/193089903.db2.gz NEENAMAWDFWGTD-HZPDHXFCSA-N 2 2 321.469 0.396 50 0 DCAALP Cc1c[nH]c(C[NH+]2C[C@H](CO)[C@H](CN3CCC[N@H+](C)CC3)C2)n1 ZINC000091680097 193089906 /nfs/dbraw/zinc/08/99/06/193089906.db2.gz NEENAMAWDFWGTD-HZPDHXFCSA-N 2 2 321.469 0.396 50 0 DCAALP Cc1c[nH]c(C[N@@H+]2C[C@H](CO)[C@H](CN3CCC[NH+](C)CC3)C2)n1 ZINC000091680097 193089908 /nfs/dbraw/zinc/08/99/08/193089908.db2.gz NEENAMAWDFWGTD-HZPDHXFCSA-N 2 2 321.469 0.396 50 0 DCAALP Cc1c[nH]c(C[N@H+]2C[C@H](CO)[C@H](CN3CCC[NH+](C)CC3)C2)n1 ZINC000091680097 193089909 /nfs/dbraw/zinc/08/99/09/193089909.db2.gz NEENAMAWDFWGTD-HZPDHXFCSA-N 2 2 321.469 0.396 50 0 DCAALP CCN(Cc1[nH+]ccn1C)C(=O)C[C@H]1C(=O)NCC[N@@H+]1C(C)C ZINC000065395318 184335513 /nfs/dbraw/zinc/33/55/13/184335513.db2.gz DOXXIFIEXOYLII-ZDUSSCGKSA-N 2 2 321.425 0.368 50 0 DCAALP CCN(Cc1[nH+]ccn1C)C(=O)C[C@H]1C(=O)NCC[N@H+]1C(C)C ZINC000065395318 184335514 /nfs/dbraw/zinc/33/55/14/184335514.db2.gz DOXXIFIEXOYLII-ZDUSSCGKSA-N 2 2 321.425 0.368 50 0 DCAALP CC(C)[C@@H](CNC(=O)N[C@H](C)Cn1cc[nH+]c1)[NH+]1CCOCC1 ZINC000065399560 184336396 /nfs/dbraw/zinc/33/63/96/184336396.db2.gz RCNJRXSCGTYODO-HUUCEWRRSA-N 2 2 323.441 0.928 50 0 DCAALP O=C(Cn1ccc([C@H]2CCC[NH2+]C2)n1)NCCc1c[nH+]c[nH]1 ZINC000426724005 257243231 /nfs/dbraw/zinc/24/32/31/257243231.db2.gz PJKWQSLKMBNSPA-LBPRGKRZSA-N 2 2 302.382 0.432 50 0 DCAALP O=C(Cn1ccc([C@H]2CCC[NH2+]C2)n1)NCCc1c[nH]c[nH+]1 ZINC000426724005 257243233 /nfs/dbraw/zinc/24/32/33/257243233.db2.gz PJKWQSLKMBNSPA-LBPRGKRZSA-N 2 2 302.382 0.432 50 0 DCAALP Nc1c(NCC[NH+]2CCOCC2)nc[nH+]c1N1CCCCC1 ZINC000040724937 395734726 /nfs/dbraw/zinc/73/47/26/395734726.db2.gz UMTFCOIZPZVOBZ-UHFFFAOYSA-N 2 2 306.414 0.793 50 0 DCAALP [NH3+][C@H]1CN(C(=O)c2ccc(-n3cc[nH+]c3)cc2)C[C@@H]1CCO ZINC000097528001 395758788 /nfs/dbraw/zinc/75/87/88/395758788.db2.gz CTARTQJHMBSVPT-ZFWWWQNUSA-N 2 2 300.362 0.654 50 0 DCAALP CCOC(=O)N1CCN(c2cc(C3CC([NH3+])C3)[nH+]c(N)n2)CC1 ZINC000220514701 395848701 /nfs/dbraw/zinc/84/87/01/395848701.db2.gz GCEOLJRRUVZYCI-UHFFFAOYSA-N 2 2 320.397 0.542 50 0 DCAALP CCN(CC)C(=O)C[NH+]1CCN(c2cc(C)[nH+]c(N)n2)CC1 ZINC000054104330 395894069 /nfs/dbraw/zinc/89/40/69/395894069.db2.gz GKZALLXRRXDJKO-UHFFFAOYSA-N 2 2 306.414 0.358 50 0 DCAALP C[C@H]1C[N@H+](C[C@@H](O)Cn2cccn2)CCN1Cc1[nH+]ccn1C ZINC000229527145 395874834 /nfs/dbraw/zinc/87/48/34/395874834.db2.gz MKYCNWYWZDMQHZ-LSDHHAIUSA-N 2 2 318.425 0.184 50 0 DCAALP C[C@H]1C[N@@H+](C[C@@H](O)Cn2cccn2)CCN1Cc1[nH+]ccn1C ZINC000229527145 395874837 /nfs/dbraw/zinc/87/48/37/395874837.db2.gz MKYCNWYWZDMQHZ-LSDHHAIUSA-N 2 2 318.425 0.184 50 0 DCAALP O=C(CC[N@H+]1CCC[C@@H]1CO)N1CCN(c2cccc[nH+]2)CC1 ZINC000063512355 395978214 /nfs/dbraw/zinc/97/82/14/395978214.db2.gz WYYWSGIJNRVMHT-OAHLLOKOSA-N 2 2 318.421 0.577 50 0 DCAALP O=C(CC[N@@H+]1CCC[C@@H]1CO)N1CCN(c2cccc[nH+]2)CC1 ZINC000063512355 395978217 /nfs/dbraw/zinc/97/82/17/395978217.db2.gz WYYWSGIJNRVMHT-OAHLLOKOSA-N 2 2 318.421 0.577 50 0 DCAALP Cc1ccc[nH+]c1N1CCN(C(=O)C[N@@H+]2CCC[C@H](O)C2)CC1 ZINC000077379612 396220332 /nfs/dbraw/zinc/22/03/32/396220332.db2.gz MIOGIFKFFXHSIS-HNNXBMFYSA-N 2 2 318.421 0.495 50 0 DCAALP Cc1ccc[nH+]c1N1CCN(C(=O)C[N@H+]2CCC[C@H](O)C2)CC1 ZINC000077379612 396220335 /nfs/dbraw/zinc/22/03/35/396220335.db2.gz MIOGIFKFFXHSIS-HNNXBMFYSA-N 2 2 318.421 0.495 50 0 DCAALP CC[C@@](C)(CNC(=O)NCCn1cc[nH+]c1)[NH+]1CCOCC1 ZINC000048286942 415287486 /nfs/dbraw/zinc/28/74/86/415287486.db2.gz LNJRRDDRDOZGAP-HNNXBMFYSA-N 2 2 309.414 0.683 50 0 DCAALP [NH3+][C@H]1C[NH2+][C@H](C(=O)NCc2ccccc2OC(F)(F)F)C1 ZINC000067435267 415374324 /nfs/dbraw/zinc/37/43/24/415374324.db2.gz SFIUVOPURYUJFA-ZJUUUORDSA-N 2 2 303.284 0.891 50 0 DCAALP Cn1cncc1C(=O)NC1CC[NH+](C2CC[NH+](C)CC2)CC1 ZINC000289848118 415724377 /nfs/dbraw/zinc/72/43/77/415724377.db2.gz VEPONDYMRWDBRN-UHFFFAOYSA-N 2 2 305.426 0.709 50 0 DCAALP NC(=O)Cn1cc[nH+]c1[C@H]1CCCN(C(=O)C[NH+]2CCCC2)C1 ZINC000095497522 295061460 /nfs/dbraw/zinc/06/14/60/295061460.db2.gz GYYNHVZTJOCQGW-ZDUSSCGKSA-N 2 2 319.409 0.170 50 0 DCAALP C[C@H](CNC(=O)C[N@H+](C)C1CC[NH2+]CC1)Oc1cccnc1 ZINC000534656828 334314374 /nfs/dbraw/zinc/31/43/74/334314374.db2.gz GAYQZLKIKRZLEX-CYBMUJFWSA-N 2 2 306.410 0.649 50 0 DCAALP C[C@H](CNC(=O)C[N@@H+](C)C1CC[NH2+]CC1)Oc1cccnc1 ZINC000534656828 334314376 /nfs/dbraw/zinc/31/43/76/334314376.db2.gz GAYQZLKIKRZLEX-CYBMUJFWSA-N 2 2 306.410 0.649 50 0 DCAALP CCn1cnnc1CCNc1cc(C2CC([NH3+])C2)[nH+]c(N)n1 ZINC000222323755 545941821 /nfs/dbraw/zinc/94/18/21/545941821.db2.gz IVWWYSZGSSSCLO-UHFFFAOYSA-N 2 2 302.386 0.530 50 0 DCAALP C[N@@H+]1CCC[C@]2(CO)CCN(c3cc(NCCO)[nH+]cn3)C[C@@H]12 ZINC001704315495 1179970636 /nfs/dbraw/zinc/97/06/36/1179970636.db2.gz HBMUUTXLQDIHPT-CZUORRHYSA-N 2 2 321.425 0.164 50 0 DCAALP C[N@H+]1CCC[C@]2(CO)CCN(c3cc(NCCO)[nH+]cn3)C[C@@H]12 ZINC001704315495 1179970644 /nfs/dbraw/zinc/97/06/44/1179970644.db2.gz HBMUUTXLQDIHPT-CZUORRHYSA-N 2 2 321.425 0.164 50 0 DCAALP C[NH+]1CCC([N@@H+]2CCC[C@@H](C(=O)NCc3[nH]cc[nH+]3)C2)CC1 ZINC000071712050 191011577 /nfs/dbraw/zinc/01/15/77/191011577.db2.gz BPOGWOCTBDRBRL-CYBMUJFWSA-N 3 2 305.426 0.832 50 0 DCAALP C[NH+]1CCC([N@H+]2CCC[C@@H](C(=O)NCc3[nH]cc[nH+]3)C2)CC1 ZINC000071712050 191011579 /nfs/dbraw/zinc/01/15/79/191011579.db2.gz BPOGWOCTBDRBRL-CYBMUJFWSA-N 3 2 305.426 0.832 50 0 DCAALP OC[C@H]1CCCN1c1cc(N2CC[NH+](CC3CC3)CC2)nc[nH+]1 ZINC000072276145 191097994 /nfs/dbraw/zinc/09/79/94/191097994.db2.gz TYVKYKZPNNURFA-OAHLLOKOSA-N 2 2 317.437 0.970 50 0 DCAALP Cc1n[nH]c(C)c1[C@@H]([NH3+])C(=O)NCCNc1cc(C)cc[nH+]1 ZINC000091587005 193075665 /nfs/dbraw/zinc/07/56/65/193075665.db2.gz YDESZFUGKLLNIY-CQSZACIVSA-N 2 2 302.382 0.958 50 0 DCAALP C[C@H]1C[NH+](CCNC(=O)NCCCn2cc[nH+]c2)C[C@H](C)O1 ZINC000065452702 184346947 /nfs/dbraw/zinc/34/69/47/184346947.db2.gz BFFLQNKFNRJBKM-KBPBESRZSA-N 2 2 309.414 0.682 50 0 DCAALP Cc1[nH+]ccn1CC[N@@H+](C)Cc1nnc([C@H]2C[C@H]([NH3+])C2)n1C ZINC000244678508 256605534 /nfs/dbraw/zinc/60/55/34/256605534.db2.gz IEXJOBVNEFQLGX-JOCQHMNTSA-N 3 2 303.414 0.657 50 0 DCAALP Cc1[nH+]ccn1CC[N@H+](C)Cc1nnc([C@H]2C[C@H]([NH3+])C2)n1C ZINC000244678508 256605535 /nfs/dbraw/zinc/60/55/35/256605535.db2.gz IEXJOBVNEFQLGX-JOCQHMNTSA-N 3 2 303.414 0.657 50 0 DCAALP CC[NH+]1CCN(C(=O)[C@@H](C)[NH+]2CCC(C(=O)OC)CC2)CC1 ZINC000098068218 395761950 /nfs/dbraw/zinc/76/19/50/395761950.db2.gz KWBIMZHWPJEEQC-CYBMUJFWSA-N 2 2 311.426 0.424 50 0 DCAALP O=C(C[N@H+]1CCC[C@@H](O)C1)N1CC[NH+](Cc2ccsc2)CC1 ZINC000051204657 395848502 /nfs/dbraw/zinc/84/85/02/395848502.db2.gz LTILSCVNBUPWRO-OAHLLOKOSA-N 2 2 323.462 0.849 50 0 DCAALP O=C(C[N@@H+]1CCC[C@@H](O)C1)N1CC[NH+](Cc2ccsc2)CC1 ZINC000051204657 395848506 /nfs/dbraw/zinc/84/85/06/395848506.db2.gz LTILSCVNBUPWRO-OAHLLOKOSA-N 2 2 323.462 0.849 50 0 DCAALP C[NH+](C)[C@@H](CNC(=O)NCC[NH+]1CCOCC1)c1ccco1 ZINC000047617939 395797643 /nfs/dbraw/zinc/79/76/43/395797643.db2.gz XOPCBTVGJUTPMD-ZDUSSCGKSA-N 2 2 310.398 0.514 50 0 DCAALP CNC(=O)[C@@H]1C[C@@H](O)C[N@@H+]1C1CC[NH+](Cc2ccc(C)o2)CC1 ZINC000257191052 396035038 /nfs/dbraw/zinc/03/50/38/396035038.db2.gz OUEHUWNODQXNSJ-ZBFHGGJFSA-N 2 2 321.421 0.734 50 0 DCAALP Cc1noc([C@@]23C[NH+](CCO)C[C@@H]2CC[N@@H+](CC(C)C)C3)n1 ZINC000257190064 396035467 /nfs/dbraw/zinc/03/54/67/396035467.db2.gz LAZGMBCXAVWCTM-HOCLYGCPSA-N 2 2 308.426 0.902 50 0 DCAALP Cc1noc([C@@]23C[NH+](CCO)C[C@@H]2CC[N@H+](CC(C)C)C3)n1 ZINC000257190064 396035472 /nfs/dbraw/zinc/03/54/72/396035472.db2.gz LAZGMBCXAVWCTM-HOCLYGCPSA-N 2 2 308.426 0.902 50 0 DCAALP Cc1noc([C@@]23C[N@@H+](CCO)C[C@@H]2CC[NH+](CC(C)C)C3)n1 ZINC000257190064 396035474 /nfs/dbraw/zinc/03/54/74/396035474.db2.gz LAZGMBCXAVWCTM-HOCLYGCPSA-N 2 2 308.426 0.902 50 0 DCAALP C[N@@H+]1CCC[C@@H]1C(=O)N1CC[NH+](C[C@H](O)c2ccccc2)CC1 ZINC000069701280 396086718 /nfs/dbraw/zinc/08/67/18/396086718.db2.gz HEPOFEPIAWFAKW-SJORKVTESA-N 2 2 317.433 0.958 50 0 DCAALP C[N@H+]1CCC[C@@H]1C(=O)N1CC[NH+](C[C@H](O)c2ccccc2)CC1 ZINC000069701280 396086722 /nfs/dbraw/zinc/08/67/22/396086722.db2.gz HEPOFEPIAWFAKW-SJORKVTESA-N 2 2 317.433 0.958 50 0 DCAALP Cc1noc(C)c1C[NH+]1CCN(C(=O)[C@H]2CCC[NH2+]C2)CC1 ZINC000165456186 396088779 /nfs/dbraw/zinc/08/87/79/396088779.db2.gz LYUPWVSDWGCXBY-AWEZNQCLSA-N 2 2 306.410 0.935 50 0 DCAALP C[C@@H](O)C[NH+]1CCN(C(=O)[C@H](c2ccccc2)[NH+](C)C)CC1 ZINC000069742771 396089394 /nfs/dbraw/zinc/08/93/94/396089394.db2.gz SKFRMLXYYQTXGR-ZBFHGGJFSA-N 2 2 305.422 0.814 50 0 DCAALP COc1ccc(C(=O)N[C@@H]2C[N@H+](C)C[C@H]2C[NH+](C)C)cc1OC ZINC000169790637 396093381 /nfs/dbraw/zinc/09/33/81/396093381.db2.gz ZBPTURBTZYVHKH-ZIAGYGMSSA-N 2 2 321.421 0.925 50 0 DCAALP COc1ccc(C(=O)N[C@@H]2C[N@@H+](C)C[C@H]2C[NH+](C)C)cc1OC ZINC000169790637 396093383 /nfs/dbraw/zinc/09/33/83/396093383.db2.gz ZBPTURBTZYVHKH-ZIAGYGMSSA-N 2 2 321.421 0.925 50 0 DCAALP C[C@@H]1C[N@@H+](C[C@H](O)CN2CCc3c([nH+]cn3C)C2)C[C@H](C)O1 ZINC000069443451 396078854 /nfs/dbraw/zinc/07/88/54/396078854.db2.gz HKACZSQHNXZJHZ-HZSPNIEDSA-N 2 2 308.426 0.248 50 0 DCAALP C[C@@H]1C[N@H+](C[C@H](O)CN2CCc3c([nH+]cn3C)C2)C[C@H](C)O1 ZINC000069443451 396078856 /nfs/dbraw/zinc/07/88/56/396078856.db2.gz HKACZSQHNXZJHZ-HZSPNIEDSA-N 2 2 308.426 0.248 50 0 DCAALP CC(=O)N1CCC[N@@H+]([C@H]2CN(Cc3[nH+]ccn3C)C[C@@H]2C)CC1 ZINC000078896245 396257455 /nfs/dbraw/zinc/25/74/55/396257455.db2.gz FGNAURCBEZQFSG-HOCLYGCPSA-N 2 2 319.453 0.795 50 0 DCAALP CC(=O)N1CCC[N@H+]([C@H]2CN(Cc3[nH+]ccn3C)C[C@@H]2C)CC1 ZINC000078896245 396257456 /nfs/dbraw/zinc/25/74/56/396257456.db2.gz FGNAURCBEZQFSG-HOCLYGCPSA-N 2 2 319.453 0.795 50 0 DCAALP O=C(c1ccccc1)C1CC[NH+](C[C@@]2(O)C[NH2+]CCOC2)CC1 ZINC000077377169 396220248 /nfs/dbraw/zinc/22/02/48/396220248.db2.gz IOOXTHIMHMGNNH-SFHVURJKSA-N 2 2 318.417 0.932 50 0 DCAALP Cc1cnn(CCC[N@@H+]2CCOC[C@](O)(C[NH+]3CCCC3)C2)c1 ZINC000077394169 396221554 /nfs/dbraw/zinc/22/15/54/396221554.db2.gz IBLCKSUBRGFXIV-KRWDZBQOSA-N 2 2 322.453 0.741 50 0 DCAALP Cc1cnn(CCC[N@H+]2CCOC[C@](O)(C[NH+]3CCCC3)C2)c1 ZINC000077394169 396221558 /nfs/dbraw/zinc/22/15/58/396221558.db2.gz IBLCKSUBRGFXIV-KRWDZBQOSA-N 2 2 322.453 0.741 50 0 DCAALP CC[NH+]1CCC(c2nnc(C[NH+]3CCC(O)CC3)n2C)CC1 ZINC000077525671 396225197 /nfs/dbraw/zinc/22/51/97/396225197.db2.gz WVWIFZSOIQYEJV-UHFFFAOYSA-N 2 2 307.442 0.971 50 0 DCAALP C[C@@H](C[N@H+](C)CCO)[NH2+]CCn1ncc2ccccc2c1=O ZINC000534661971 334322430 /nfs/dbraw/zinc/32/24/30/334322430.db2.gz WBDUAHICYXMOMS-ZDUSSCGKSA-N 2 2 304.394 0.299 50 0 DCAALP C[C@@H](C[N@@H+](C)CCO)[NH2+]CCn1ncc2ccccc2c1=O ZINC000534661971 334322432 /nfs/dbraw/zinc/32/24/32/334322432.db2.gz WBDUAHICYXMOMS-ZDUSSCGKSA-N 2 2 304.394 0.299 50 0 DCAALP COc1ccccc1C[NH+]1CCN(C(=O)[C@@H]2CC[NH2+]C2)CC1 ZINC000237166519 524451976 /nfs/dbraw/zinc/45/19/76/524451976.db2.gz HBZGFROCEDUIGS-CQSZACIVSA-N 2 2 303.406 0.949 50 0 DCAALP [NH3+][C@@H](Cc1c[nH+]c[nH]1)C(=O)NCc1nc(-c2cccnc2)no1 ZINC000670469129 547100857 /nfs/dbraw/zinc/10/08/57/547100857.db2.gz URTJSDKGKHIYKS-NSHDSACASA-N 2 2 313.321 0.041 50 0 DCAALP C[C@](O)(C[N@@H+]1CCC[C@@H](N2CC[NH2+]CC2=O)C1)C(F)(F)F ZINC000952877368 768941996 /nfs/dbraw/zinc/94/19/96/768941996.db2.gz OZAUOBKIZXCOFS-PWSUYJOCSA-N 2 2 309.332 0.196 50 0 DCAALP C[C@](O)(C[N@H+]1CCC[C@@H](N2CC[NH2+]CC2=O)C1)C(F)(F)F ZINC000952877368 768942003 /nfs/dbraw/zinc/94/20/03/768942003.db2.gz OZAUOBKIZXCOFS-PWSUYJOCSA-N 2 2 309.332 0.196 50 0 DCAALP CC(C)C[N@@H+]1CCNC(=O)[C@H]1CC(=O)N(C)Cc1[nH]cc[nH+]1 ZINC000072158298 191061092 /nfs/dbraw/zinc/06/10/92/191061092.db2.gz UTCSYZOBWPXFDD-GFCCVEGCSA-N 2 2 307.398 0.215 50 0 DCAALP CC(C)C[N@H+]1CCNC(=O)[C@H]1CC(=O)N(C)Cc1[nH]cc[nH+]1 ZINC000072158298 191061095 /nfs/dbraw/zinc/06/10/95/191061095.db2.gz UTCSYZOBWPXFDD-GFCCVEGCSA-N 2 2 307.398 0.215 50 0 DCAALP Cc1ccc(NCCCNC(=O)[C@@]23C[NH2+]C[C@@H]2C[N@@H+](C)C3)[nH+]c1 ZINC000065420874 184341249 /nfs/dbraw/zinc/34/12/49/184341249.db2.gz WFACHDKFUPCKRV-RHSMWYFYSA-N 3 2 317.437 0.459 50 0 DCAALP Cc1ccc(NCCCNC(=O)[C@@]23C[NH2+]C[C@@H]2C[N@H+](C)C3)[nH+]c1 ZINC000065420874 184341251 /nfs/dbraw/zinc/34/12/51/184341251.db2.gz WFACHDKFUPCKRV-RHSMWYFYSA-N 3 2 317.437 0.459 50 0 DCAALP COC(=O)[C@@H]1C[C@H](O)C[N@@H+]1Cc1ccc(-n2cc[nH+]c2)cc1 ZINC000089401239 395710888 /nfs/dbraw/zinc/71/08/88/395710888.db2.gz QIQPROPJNOBCJG-GJZGRUSLSA-N 2 2 301.346 0.981 50 0 DCAALP COC(=O)[C@@H]1C[C@H](O)C[N@H+]1Cc1ccc(-n2cc[nH+]c2)cc1 ZINC000089401239 395710889 /nfs/dbraw/zinc/71/08/89/395710889.db2.gz QIQPROPJNOBCJG-GJZGRUSLSA-N 2 2 301.346 0.981 50 0 DCAALP C[C@@H]1CC[N@H+](CCCNS(C)(=O)=O)C[C@@H]1n1cc[nH+]c1 ZINC000096489090 395754025 /nfs/dbraw/zinc/75/40/25/395754025.db2.gz IHGDPHGCUMHUCB-OLZOCXBDSA-N 2 2 300.428 0.705 50 0 DCAALP C[C@@H]1CC[N@@H+](CCCNS(C)(=O)=O)C[C@@H]1n1cc[nH+]c1 ZINC000096489090 395754028 /nfs/dbraw/zinc/75/40/28/395754028.db2.gz IHGDPHGCUMHUCB-OLZOCXBDSA-N 2 2 300.428 0.705 50 0 DCAALP CC[NH+]1CCC(N(C)C(=O)[C@H](Cc2c[nH+]c[nH]2)NC(C)=O)CC1 ZINC000220542052 395848362 /nfs/dbraw/zinc/84/83/62/395848362.db2.gz ASFLHMXBICDDKG-HNNXBMFYSA-N 2 2 321.425 0.400 50 0 DCAALP CC[NH+]1CCC(N(C)C(=O)[C@H](Cc2c[nH]c[nH+]2)NC(C)=O)CC1 ZINC000220542052 395848365 /nfs/dbraw/zinc/84/83/65/395848365.db2.gz ASFLHMXBICDDKG-HNNXBMFYSA-N 2 2 321.425 0.400 50 0 DCAALP Nc1nc(NCCC[NH+]2CCC(O)CC2)cc(C2CC([NH3+])C2)[nH+]1 ZINC000220674302 395849616 /nfs/dbraw/zinc/84/96/16/395849616.db2.gz XEODZXOQPZZDED-UHFFFAOYSA-N 3 2 320.441 0.522 50 0 DCAALP Cn1ncc2c1nc[nH+]c2N1CCC(C[NH+]2CCOCC2)CC1 ZINC000052326027 395862578 /nfs/dbraw/zinc/86/25/78/395862578.db2.gz AYNJPCPTKMOTSY-UHFFFAOYSA-N 2 2 316.409 0.912 50 0 DCAALP O=C(C[NH+]1CCCC1)N[C@@H]1CC[N@H+](Cc2ccccn2)C[C@H]1O ZINC000252500669 396021694 /nfs/dbraw/zinc/02/16/94/396021694.db2.gz SZZMJCUAEMJCAR-HZPDHXFCSA-N 2 2 318.421 0.229 50 0 DCAALP CC(=O)N1CCC[N@@H+]([C@@H]2CN(Cc3[nH]cc[nH+]3)C[C@H]2C)CC1 ZINC000299753981 396713906 /nfs/dbraw/zinc/71/39/06/396713906.db2.gz DNCHFYDQPFATCK-UKRRQHHQSA-N 2 2 305.426 0.784 50 0 DCAALP CC(=O)N1CCC[N@H+]([C@@H]2CN(Cc3[nH]cc[nH+]3)C[C@H]2C)CC1 ZINC000299753981 396713911 /nfs/dbraw/zinc/71/39/11/396713911.db2.gz DNCHFYDQPFATCK-UKRRQHHQSA-N 2 2 305.426 0.784 50 0 DCAALP O=C1C[C@@H]([NH2+][C@H]2CCCOCC2)CN1CC[NH+]1CCOCC1 ZINC000329137413 396839977 /nfs/dbraw/zinc/83/99/77/396839977.db2.gz DGZCHSBGMIXNAM-LSDHHAIUSA-N 2 2 311.426 0.078 50 0 DCAALP CNC(=O)C[N@H+](C)C[C@@H](O)Cn1c[nH+]c2cc(C)c(C)cc21 ZINC000044975300 415237536 /nfs/dbraw/zinc/23/75/36/415237536.db2.gz NASBLJAAECZVIL-CYBMUJFWSA-N 2 2 304.394 0.692 50 0 DCAALP CNC(=O)C[N@@H+](C)C[C@@H](O)Cn1c[nH+]c2cc(C)c(C)cc21 ZINC000044975300 415237539 /nfs/dbraw/zinc/23/75/39/415237539.db2.gz NASBLJAAECZVIL-CYBMUJFWSA-N 2 2 304.394 0.692 50 0 DCAALP O=C(NCc1ccc(-n2cc[nH+]c2)c(F)c1)[C@@H]1C[C@H](O)C[NH2+]1 ZINC000238099832 416329831 /nfs/dbraw/zinc/32/98/31/416329831.db2.gz YRDFLRLMRMKANH-AAEUAGOBSA-N 2 2 304.325 0.350 50 0 DCAALP Cc1[nH+]c(N2CCOCC2)ccc1NC(=O)[C@@H]([NH3+])COC(C)C ZINC000659324277 418082160 /nfs/dbraw/zinc/08/21/60/418082160.db2.gz LPOQUQDNWURTNB-ZDUSSCGKSA-N 2 2 322.409 0.917 50 0 DCAALP C[NH+](C)C[C@@H]1CCN(C(=O)NCC(C)(C)[NH+]2CCOCC2)C1 ZINC000129301127 337383173 /nfs/dbraw/zinc/38/31/73/337383173.db2.gz YCXKXRNNHGQUPP-AWEZNQCLSA-N 2 2 312.458 0.690 50 0 DCAALP O=c1ccc(-c2ccccc2)nn1CC[NH2+]C[C@]1(O)CC[NH2+]C1 ZINC000072423997 658696300 /nfs/dbraw/zinc/69/63/00/658696300.db2.gz MMCUKJXABFMVKV-KRWDZBQOSA-N 2 2 314.389 0.224 50 0 DCAALP [NH3+][C@@H](Cc1c[nH+]c[nH]1)C(=O)NCc1noc(-c2cccs2)n1 ZINC000828116138 758924469 /nfs/dbraw/zinc/92/44/69/758924469.db2.gz XDYDZCNHNOYIRC-VIFPVBQESA-N 2 2 318.362 0.707 50 0 DCAALP Nc1nc(NC2CC2)c2c([nH+]1)CCN(C(=O)[C@@H]1C=CC[NH2+]1)CC2 ZINC000072423170 191158436 /nfs/dbraw/zinc/15/84/36/191158436.db2.gz NMEUMXAKYAFTSP-ZDUSSCGKSA-N 2 2 314.393 0.088 50 0 DCAALP O=CN(CCN(C=O)C[NH+]1CCCCC1)C[NH+]1CCCCC1 ZINC000004872697 181167133 /nfs/dbraw/zinc/16/71/33/181167133.db2.gz LVRJYOIKHPLLSZ-UHFFFAOYSA-N 2 2 310.442 0.790 50 0 DCAALP C[C@@H]1C[N@@H+](C[C@@H]2CN(c3nc(N)cc[nH+]3)C[C@@H]2CO)C[C@H](C)O1 ZINC000091587371 193076853 /nfs/dbraw/zinc/07/68/53/193076853.db2.gz WBERRIPUDMIDRF-XJFOESAGSA-N 2 2 321.425 0.213 50 0 DCAALP C[C@@H]1C[N@H+](C[C@@H]2CN(c3nc(N)cc[nH+]3)C[C@@H]2CO)C[C@H](C)O1 ZINC000091587371 193076855 /nfs/dbraw/zinc/07/68/55/193076855.db2.gz WBERRIPUDMIDRF-XJFOESAGSA-N 2 2 321.425 0.213 50 0 DCAALP Cc1cc(N2CC[NH+](CC(=O)N3CCOCC3)CC2)nc(C)[nH+]1 ZINC000040490471 395734186 /nfs/dbraw/zinc/73/41/86/395734186.db2.gz PXVULBAHPZROBX-UHFFFAOYSA-N 2 2 319.409 0.074 50 0 DCAALP O=C(c1cccs1)N1CCC([N@@H+]2CC[NH2+]C[C@@H](O)C2)CC1 ZINC000097515205 395758588 /nfs/dbraw/zinc/75/85/88/395758588.db2.gz GSBXLZXLWOUSLU-CYBMUJFWSA-N 2 2 309.435 0.619 50 0 DCAALP O=C(c1cccs1)N1CCC([N@H+]2CC[NH2+]C[C@@H](O)C2)CC1 ZINC000097515205 395758589 /nfs/dbraw/zinc/75/85/89/395758589.db2.gz GSBXLZXLWOUSLU-CYBMUJFWSA-N 2 2 309.435 0.619 50 0 DCAALP CCCCN1CCN(c2cc(C3CC([NH3+])C3)[nH+]c(N)n2)CC1=O ZINC000218882392 395843846 /nfs/dbraw/zinc/84/38/46/395843846.db2.gz JUTNOFPAXVOLAA-UHFFFAOYSA-N 2 2 318.425 0.712 50 0 DCAALP O=C(Cn1cc[nH+]c1)N[C@@H]1C[N@@H+](Cc2ccccc2)C[C@H]1CO ZINC000257181743 396034235 /nfs/dbraw/zinc/03/42/35/396034235.db2.gz FXCDQEGNRLSQJY-JKSUJKDBSA-N 2 2 314.389 0.492 50 0 DCAALP O=C(Cn1cc[nH+]c1)N[C@@H]1C[N@H+](Cc2ccccc2)C[C@H]1CO ZINC000257181743 396034238 /nfs/dbraw/zinc/03/42/38/396034238.db2.gz FXCDQEGNRLSQJY-JKSUJKDBSA-N 2 2 314.389 0.492 50 0 DCAALP CN(C)c1nc2c(c(N(C)Cc3[nH+]ccn3C)n1)CC[NH2+]C2 ZINC000067909735 396039046 /nfs/dbraw/zinc/03/90/46/396039046.db2.gz WRTHJWHISNJPDP-UHFFFAOYSA-N 2 2 301.398 0.558 50 0 DCAALP O=C(Cn1cc[nH+]c1)N1CCCC[C@@H]1CC[NH+]1CCOCC1 ZINC000077520933 396224912 /nfs/dbraw/zinc/22/49/12/396224912.db2.gz LXAMBDWGFDBBFV-OAHLLOKOSA-N 2 2 306.410 0.987 50 0 DCAALP C[C@@H](CNC(=O)NC[C@H](c1ccco1)[NH+](C)C)[NH+]1CCOCC1 ZINC000044949270 415238652 /nfs/dbraw/zinc/23/86/52/415238652.db2.gz PIBVQLIEQPUJRY-UONOGXRCSA-N 2 2 324.425 0.902 50 0 DCAALP C[C@H](Cn1cc[nH+]c1)NC(=O)NC[C@H](O)C[NH+]1CCCCC1 ZINC000065452683 415355393 /nfs/dbraw/zinc/35/53/93/415355393.db2.gz MUPUTXDNOYWARH-KGLIPLIRSA-N 2 2 309.414 0.418 50 0 DCAALP C[C@@H](O)C[NH+]1CCN(C(=O)c2ccc(-n3cc[nH+]c3)nc2)CC1 ZINC000075602898 415447083 /nfs/dbraw/zinc/44/70/83/415447083.db2.gz SITIEBBGDQFBMC-CYBMUJFWSA-N 2 2 315.377 0.406 50 0 DCAALP Cc1cccn2cc(CC(=O)N3CC[NH+](C[C@H](C)O)CC3)[nH+]c12 ZINC000075603004 415448456 /nfs/dbraw/zinc/44/84/56/415448456.db2.gz ZQASYDNYDVBOBZ-AWEZNQCLSA-N 2 2 316.405 0.710 50 0 DCAALP CC1(C)C[NH+]=C(N2CC[NH+](C[C@H](O)Cn3cccn3)CC2)S1 ZINC000095409815 415556210 /nfs/dbraw/zinc/55/62/10/415556210.db2.gz DCFFHVSIONJCPS-ZDUSSCGKSA-N 2 2 323.466 0.743 50 0 DCAALP CC[C@@H](CO)[NH+]1CCN(C(=O)c2ccn3cc[nH+]c3c2)CC1 ZINC000095976247 415568514 /nfs/dbraw/zinc/56/85/14/415568514.db2.gz HZUJTHPYFJQYAT-AWEZNQCLSA-N 2 2 302.378 0.863 50 0 DCAALP C[C@@H](C[NH+]1CCC([N@@H+]2CCO[C@H](C)C2)CC1)C(=O)OCCO ZINC000107149767 415661444 /nfs/dbraw/zinc/66/14/44/415661444.db2.gz VUJICXWPYPGXSV-UONOGXRCSA-N 2 2 314.426 0.343 50 0 DCAALP C[C@@H](C[NH+]1CCC([N@H+]2CCO[C@H](C)C2)CC1)C(=O)OCCO ZINC000107149767 415661452 /nfs/dbraw/zinc/66/14/52/415661452.db2.gz VUJICXWPYPGXSV-UONOGXRCSA-N 2 2 314.426 0.343 50 0 DCAALP Cc1[nH+]ccn1CCC(=O)N1CCC[N@@H+](CC(=O)N(C)C)CC1 ZINC000299786397 416069996 /nfs/dbraw/zinc/06/99/96/416069996.db2.gz SZPWIQBIZRWPRU-UHFFFAOYSA-N 2 2 321.425 0.204 50 0 DCAALP Cc1[nH+]ccn1CCC(=O)N1CCC[N@H+](CC(=O)N(C)C)CC1 ZINC000299786397 416069998 /nfs/dbraw/zinc/06/99/98/416069998.db2.gz SZPWIQBIZRWPRU-UHFFFAOYSA-N 2 2 321.425 0.204 50 0 DCAALP C[C@@H]1C[N@H+](Cc2ccccc2)C[C@H]1NC(=O)[C@@H]1C[NH+](C)CCO1 ZINC000241126099 416330002 /nfs/dbraw/zinc/33/00/02/416330002.db2.gz JJMNFYLBPBRASN-OIISXLGYSA-N 2 2 317.433 0.954 50 0 DCAALP C[C@@H]1C[N@@H+](Cc2ccccc2)C[C@H]1NC(=O)[C@@H]1C[NH+](C)CCO1 ZINC000241126099 416330003 /nfs/dbraw/zinc/33/00/03/416330003.db2.gz JJMNFYLBPBRASN-OIISXLGYSA-N 2 2 317.433 0.954 50 0 DCAALP C[C@@H]1C[NH+](Cc2ccccc2)C[C@H]1NC(=O)[C@@H]1C[N@H+](C)CCO1 ZINC000241126099 416330004 /nfs/dbraw/zinc/33/00/04/416330004.db2.gz JJMNFYLBPBRASN-OIISXLGYSA-N 2 2 317.433 0.954 50 0 DCAALP C[C@@H]1C[NH+](Cc2ccccc2)C[C@H]1NC(=O)[C@@H]1C[N@@H+](C)CCO1 ZINC000241126099 416330005 /nfs/dbraw/zinc/33/00/05/416330005.db2.gz JJMNFYLBPBRASN-OIISXLGYSA-N 2 2 317.433 0.954 50 0 DCAALP COCC[NH+]1CCC(CN(C)C(=O)[C@@H]([NH3+])Cc2c[nH+]c[nH]2)CC1 ZINC000952978557 685601100 /nfs/dbraw/zinc/60/11/00/685601100.db2.gz ANJNGVYPVGYLTD-HNNXBMFYSA-N 3 2 323.441 0.096 50 0 DCAALP C[N@@H+]1CCO[C@@H](C(=O)N2CCN(c3cc[nH+]cc3Cl)CC2)C1 ZINC000095437771 185365378 /nfs/dbraw/zinc/36/53/78/185365378.db2.gz NYHYNQXHFWVUSN-CQSZACIVSA-N 2 2 324.812 0.714 50 0 DCAALP C[N@H+]1CCO[C@@H](C(=O)N2CCN(c3cc[nH+]cc3Cl)CC2)C1 ZINC000095437771 185365379 /nfs/dbraw/zinc/36/53/79/185365379.db2.gz NYHYNQXHFWVUSN-CQSZACIVSA-N 2 2 324.812 0.714 50 0 DCAALP C[N@@H+]1CCN(C(=O)CCc2cn3ccccc3[nH+]2)C[C@H]1CCO ZINC000072410123 191154141 /nfs/dbraw/zinc/15/41/41/191154141.db2.gz SEZQYNVZVORFCG-OAHLLOKOSA-N 2 2 316.405 0.792 50 0 DCAALP C[N@H+]1CCN(C(=O)CCc2cn3ccccc3[nH+]2)C[C@H]1CCO ZINC000072410123 191154142 /nfs/dbraw/zinc/15/41/42/191154142.db2.gz SEZQYNVZVORFCG-OAHLLOKOSA-N 2 2 316.405 0.792 50 0 DCAALP COc1ccc(C(=O)NCc2[nH]cc(C)[nH+]2)c(OCC[NH3+])c1 ZINC000426602397 257245199 /nfs/dbraw/zinc/24/51/99/257245199.db2.gz HTDGTOBQBMLSFO-UHFFFAOYSA-N 2 2 304.350 0.994 50 0 DCAALP C[NH+]1CCN(C(=O)c2ccc(C[NH+]3CCOCC3)cc2)CC1 ZINC000000381677 395680304 /nfs/dbraw/zinc/68/03/04/395680304.db2.gz LWBZVRUFDRCWEP-UHFFFAOYSA-N 2 2 303.406 0.906 50 0 DCAALP Cc1cc(N2CC[NH+](CC(=O)N3CCCC3)CC2)nc(N)[nH+]1 ZINC000043533209 395753455 /nfs/dbraw/zinc/75/34/55/395753455.db2.gz VSZYMROEZPBTPM-UHFFFAOYSA-N 2 2 304.398 0.112 50 0 DCAALP O=C([C@H]1C[C@@H](O)C[NH2+]1)N1CC[NH+](Cc2ccc(F)cc2)CC1 ZINC000097660531 395759691 /nfs/dbraw/zinc/75/96/91/395759691.db2.gz WWFIJPKPZJOFSR-HUUCEWRRSA-N 2 2 307.369 0.193 50 0 DCAALP O=C(Cc1c[nH+]c[nH]1)N1CCN(c2cc[nH+]cc2)C[C@@H](O)C1 ZINC000097805644 395761089 /nfs/dbraw/zinc/76/10/89/395761089.db2.gz SMTINWJHFWQWLO-CQSZACIVSA-N 2 2 301.350 0.057 50 0 DCAALP COC(=O)[C@@H]1C[C@H](O)C[N@@H+]1CCn1c(C)nc2ccccc21 ZINC000225352815 395859223 /nfs/dbraw/zinc/85/92/23/395859223.db2.gz QSCZAIWNYNDGKZ-WFASDCNBSA-N 2 2 303.362 0.953 50 0 DCAALP COC(=O)[C@@H]1C[C@H](O)C[N@H+]1CCn1c(C)nc2ccccc21 ZINC000225352815 395859227 /nfs/dbraw/zinc/85/92/27/395859227.db2.gz QSCZAIWNYNDGKZ-WFASDCNBSA-N 2 2 303.362 0.953 50 0 DCAALP COC(=O)[C@@H]1C[C@H](O)C[N@@H+]1CCn1c(C)[nH+]c2ccccc21 ZINC000225352815 395859231 /nfs/dbraw/zinc/85/92/31/395859231.db2.gz QSCZAIWNYNDGKZ-WFASDCNBSA-N 2 2 303.362 0.953 50 0 DCAALP COC(=O)[C@@H]1C[C@H](O)C[N@H+]1CCn1c(C)[nH+]c2ccccc21 ZINC000225352815 395859233 /nfs/dbraw/zinc/85/92/33/395859233.db2.gz QSCZAIWNYNDGKZ-WFASDCNBSA-N 2 2 303.362 0.953 50 0 DCAALP Cc1nc(NCC2(O)CC[NH+](C)CC2)cc(C2CC(O)C2)[nH+]1 ZINC000218859023 395844006 /nfs/dbraw/zinc/84/40/06/395844006.db2.gz RISMGJCZVSIBCO-UHFFFAOYSA-N 2 2 306.410 0.892 50 0 DCAALP C[C@H]1C[NH2+]CCN1C(=O)[C@H]1C[N@H+](Cc2ccccc2)CCO1 ZINC000126118839 395909868 /nfs/dbraw/zinc/90/98/68/395909868.db2.gz OVJXTSDOCDBLOL-GOEBONIOSA-N 2 2 303.406 0.708 50 0 DCAALP C[C@H]1C[NH2+]CCN1C(=O)[C@H]1C[N@@H+](Cc2ccccc2)CCO1 ZINC000126118839 395909871 /nfs/dbraw/zinc/90/98/71/395909871.db2.gz OVJXTSDOCDBLOL-GOEBONIOSA-N 2 2 303.406 0.708 50 0 DCAALP Cc1cc(N2CC[NH+](CC(=O)NC[C@H]3CCCO3)CC2)cc[nH+]1 ZINC000252496805 396021805 /nfs/dbraw/zinc/02/18/05/396021805.db2.gz PSCQBMVEKZJEGT-MRXNPFEDSA-N 2 2 318.421 0.807 50 0 DCAALP C[N@@H+]1CCC[C@H]1C(=O)N1CC[NH+](C[C@H](O)c2ccccc2)CC1 ZINC000069701282 396087916 /nfs/dbraw/zinc/08/79/16/396087916.db2.gz HEPOFEPIAWFAKW-IRXDYDNUSA-N 2 2 317.433 0.958 50 0 DCAALP C[N@H+]1CCC[C@H]1C(=O)N1CC[NH+](C[C@H](O)c2ccccc2)CC1 ZINC000069701282 396087918 /nfs/dbraw/zinc/08/79/18/396087918.db2.gz HEPOFEPIAWFAKW-IRXDYDNUSA-N 2 2 317.433 0.958 50 0 DCAALP C[C@@H]1C[NH+](C[C@H](O)CN2CCc3c([nH+]cn3C)C2)C[C@@H](C)O1 ZINC000069443461 396078517 /nfs/dbraw/zinc/07/85/17/396078517.db2.gz HKACZSQHNXZJHZ-MGPQQGTHSA-N 2 2 308.426 0.248 50 0 DCAALP Cc1cccn2c(CN3C(=O)NC4(CC[NH2+]CC4)C3=O)c[nH+]c12 ZINC000077504668 396225158 /nfs/dbraw/zinc/22/51/58/396225158.db2.gz BDHGECNYNLFHFX-UHFFFAOYSA-N 2 2 313.361 0.817 50 0 DCAALP C[C@H]1COCC[N@@H+]1CCNc1cc(N2CCC[C@H]2CO)[nH+]cn1 ZINC000106906039 415652242 /nfs/dbraw/zinc/65/22/42/415652242.db2.gz SGMXDLWMCRAGGB-KBPBESRZSA-N 2 2 321.425 0.570 50 0 DCAALP C[C@H]1COCC[N@H+]1CCNc1cc(N2CCC[C@H]2CO)[nH+]cn1 ZINC000106906039 415652244 /nfs/dbraw/zinc/65/22/44/415652244.db2.gz SGMXDLWMCRAGGB-KBPBESRZSA-N 2 2 321.425 0.570 50 0 DCAALP O[C@@H]1CC[N@H+](Cc2cccc(OCC[NH+]3CCOCC3)c2)C1 ZINC000215458667 416326984 /nfs/dbraw/zinc/32/69/84/416326984.db2.gz JHQBCQHUJDRMDV-MRXNPFEDSA-N 2 2 306.406 0.964 50 0 DCAALP C[C@@H]1C[N@H+](Cc2ccccc2)C[C@H]1NC(=O)[C@H]1C[NH+](C)CCO1 ZINC000241126097 416330177 /nfs/dbraw/zinc/33/01/77/416330177.db2.gz JJMNFYLBPBRASN-DJIMGWMZSA-N 2 2 317.433 0.954 50 0 DCAALP C[C@@H]1C[N@@H+](Cc2ccccc2)C[C@H]1NC(=O)[C@H]1C[NH+](C)CCO1 ZINC000241126097 416330178 /nfs/dbraw/zinc/33/01/78/416330178.db2.gz JJMNFYLBPBRASN-DJIMGWMZSA-N 2 2 317.433 0.954 50 0 DCAALP C[C@@H]1C[NH+](Cc2ccccc2)C[C@H]1NC(=O)[C@H]1C[N@H+](C)CCO1 ZINC000241126097 416330179 /nfs/dbraw/zinc/33/01/79/416330179.db2.gz JJMNFYLBPBRASN-DJIMGWMZSA-N 2 2 317.433 0.954 50 0 DCAALP C[C@@H]1C[NH+](Cc2ccccc2)C[C@H]1NC(=O)[C@H]1C[N@@H+](C)CCO1 ZINC000241126097 416330180 /nfs/dbraw/zinc/33/01/80/416330180.db2.gz JJMNFYLBPBRASN-DJIMGWMZSA-N 2 2 317.433 0.954 50 0 DCAALP CN(CCCc1[nH+]ccn1C)C(=O)CN1CC[C@@H]([NH+](C)C)C1 ZINC000243932657 416330272 /nfs/dbraw/zinc/33/02/72/416330272.db2.gz BXKULDWQNSHODR-CQSZACIVSA-N 2 2 307.442 0.447 50 0 DCAALP Cc1[nH+]c2n(c1C)CCN(C(=O)[C@]13C[NH2+]C[C@H]1COCC3)C2 ZINC000685942639 548747998 /nfs/dbraw/zinc/74/79/98/548747998.db2.gz QDLVEGYWFSOONM-XJKSGUPXSA-N 2 2 304.394 0.468 50 0 DCAALP CC[C@H]1CN(C(=O)CCn2cc[nH+]c2)C[C@@H]1[NH+]1CCOCC1 ZINC000089948586 185270920 /nfs/dbraw/zinc/27/09/20/185270920.db2.gz AHXRKISDTYXSJJ-GJZGRUSLSA-N 2 2 306.410 0.842 50 0 DCAALP C[NH+]1CCC([N@@H+]2CCC[C@H](C(=O)NCc3nc[nH]n3)C2)CC1 ZINC000071681594 191007178 /nfs/dbraw/zinc/00/71/78/191007178.db2.gz JZZYPUKMDHUTRB-LBPRGKRZSA-N 2 2 306.414 0.227 50 0 DCAALP C[NH+]1CCC([N@H+]2CCC[C@H](C(=O)NCc3nc[nH]n3)C2)CC1 ZINC000071681594 191007179 /nfs/dbraw/zinc/00/71/79/191007179.db2.gz JZZYPUKMDHUTRB-LBPRGKRZSA-N 2 2 306.414 0.227 50 0 DCAALP C[NH+]1CCC([N@@H+]2CCC[C@H](C(=O)NCc3nnc[nH]3)C2)CC1 ZINC000071681594 191007182 /nfs/dbraw/zinc/00/71/82/191007182.db2.gz JZZYPUKMDHUTRB-LBPRGKRZSA-N 2 2 306.414 0.227 50 0 DCAALP C[NH+]1CCC([N@H+]2CCC[C@H](C(=O)NCc3nnc[nH]3)C2)CC1 ZINC000071681594 191007185 /nfs/dbraw/zinc/00/71/85/191007185.db2.gz JZZYPUKMDHUTRB-LBPRGKRZSA-N 2 2 306.414 0.227 50 0 DCAALP Cc1cccc(N2CC[NH+](CC(=O)N[C@H]3CC[C@H]3[NH3+])CC2)c1 ZINC000072128795 191042908 /nfs/dbraw/zinc/04/29/08/191042908.db2.gz PLOLFVWCTKZHFO-CVEARBPZSA-N 2 2 302.422 0.723 50 0 DCAALP CC[N@@H+]1CCO[C@H](C(=O)Nc2ccc(-n3cc[nH+]c3)nc2)C1 ZINC000081247015 192240615 /nfs/dbraw/zinc/24/06/15/192240615.db2.gz TYJLAKSZTWWUBW-ZDUSSCGKSA-N 2 2 301.350 0.927 50 0 DCAALP CC[N@H+]1CCO[C@H](C(=O)Nc2ccc(-n3cc[nH+]c3)nc2)C1 ZINC000081247015 192240618 /nfs/dbraw/zinc/24/06/18/192240618.db2.gz TYJLAKSZTWWUBW-ZDUSSCGKSA-N 2 2 301.350 0.927 50 0 DCAALP Cc1nc(N2CC[N@H+](C)[C@@]3(C2)CCC(=O)N(C)CC3)cc[nH+]1 ZINC000091746767 193101397 /nfs/dbraw/zinc/10/13/97/193101397.db2.gz ULXNRXBSWALTNZ-INIZCTEOSA-N 2 2 303.410 0.918 50 0 DCAALP Cc1nc(N2CC[N@@H+](C)[C@@]3(C2)CCC(=O)N(C)CC3)cc[nH+]1 ZINC000091746767 193101398 /nfs/dbraw/zinc/10/13/98/193101398.db2.gz ULXNRXBSWALTNZ-INIZCTEOSA-N 2 2 303.410 0.918 50 0 DCAALP Cc1cc(C)c(C(N)=O)c(N(C)C[C@@H](C)[NH+]2CCOCC2)[nH+]1 ZINC000032558414 395711514 /nfs/dbraw/zinc/71/15/14/395711514.db2.gz NATWLTFZJVFRDN-CYBMUJFWSA-N 2 2 306.410 0.954 50 0 DCAALP CC(C)CNC(=O)NC(=O)C[N@@H+]1CC[C@@H](C[NH+]2CCCC2)C1 ZINC000089840248 395715768 /nfs/dbraw/zinc/71/57/68/395715768.db2.gz JDFHEXPFRJIOKR-AWEZNQCLSA-N 2 2 310.442 0.886 50 0 DCAALP CC(C)CNC(=O)NC(=O)C[N@H+]1CC[C@@H](C[NH+]2CCCC2)C1 ZINC000089840248 395715769 /nfs/dbraw/zinc/71/57/69/395715769.db2.gz JDFHEXPFRJIOKR-AWEZNQCLSA-N 2 2 310.442 0.886 50 0 DCAALP CCn1cc[nH+]c1CN1CC[N@@H+]([C@@H]2CCN(C)C2=O)C[C@H]1C ZINC000241465969 395923797 /nfs/dbraw/zinc/92/37/97/395923797.db2.gz NTOAFTNPEHEJRW-ZIAGYGMSSA-N 2 2 305.426 0.640 50 0 DCAALP CCn1cc[nH+]c1CN1CC[N@H+]([C@@H]2CCN(C)C2=O)C[C@H]1C ZINC000241465969 395923801 /nfs/dbraw/zinc/92/38/01/395923801.db2.gz NTOAFTNPEHEJRW-ZIAGYGMSSA-N 2 2 305.426 0.640 50 0 DCAALP O=C(C[N@H+]1CCC[C@H](O)C1)N1CC[NH+](Cc2ccccc2)CC1 ZINC000052875714 395872706 /nfs/dbraw/zinc/87/27/06/395872706.db2.gz DLRFNRDXICNGRK-KRWDZBQOSA-N 2 2 317.433 0.788 50 0 DCAALP O=C(C[N@@H+]1CCC[C@H](O)C1)N1CC[NH+](Cc2ccccc2)CC1 ZINC000052875714 395872709 /nfs/dbraw/zinc/87/27/09/395872709.db2.gz DLRFNRDXICNGRK-KRWDZBQOSA-N 2 2 317.433 0.788 50 0 DCAALP CCn1c(CN(C)CCn2cc[nH+]c2)nnc1[C@H]1C[C@@H]([NH3+])C1 ZINC000252536574 396022404 /nfs/dbraw/zinc/02/24/04/396022404.db2.gz IWVSJZUKKYLFQR-BETUJISGSA-N 2 2 303.414 0.831 50 0 DCAALP CCn1c(C[N@H+](C)CCn2cc[nH+]c2)nnc1[C@H]1C[C@@H]([NH3+])C1 ZINC000252536574 396022408 /nfs/dbraw/zinc/02/24/08/396022408.db2.gz IWVSJZUKKYLFQR-BETUJISGSA-N 3 2 303.414 0.831 50 0 DCAALP CCn1c(C[N@@H+](C)CCn2cc[nH+]c2)nnc1[C@H]1C[C@@H]([NH3+])C1 ZINC000252536574 396022412 /nfs/dbraw/zinc/02/24/12/396022412.db2.gz IWVSJZUKKYLFQR-BETUJISGSA-N 3 2 303.414 0.831 50 0 DCAALP Cc1[nH+]ccn1CCN(C)c1cc([C@H]2C[C@@H](O)C2)[nH+]c(N)n1 ZINC000252537688 396023088 /nfs/dbraw/zinc/02/30/88/396023088.db2.gz MAPUXZPGLXGUKE-TXEJJXNPSA-N 2 2 302.382 0.938 50 0 DCAALP C[NH+]1CCC2(CC1)CN(C(=O)CN1CCOC1=O)CCC[N@@H+]2C ZINC000067770806 396033233 /nfs/dbraw/zinc/03/32/33/396033233.db2.gz CGDTVVFUZVINJK-UHFFFAOYSA-N 2 2 324.425 0.067 50 0 DCAALP C[NH+]1CCC2(CC1)CN(C(=O)CN1CCOC1=O)CCC[N@H+]2C ZINC000067770806 396033237 /nfs/dbraw/zinc/03/32/37/396033237.db2.gz CGDTVVFUZVINJK-UHFFFAOYSA-N 2 2 324.425 0.067 50 0 DCAALP CC(C)[N@@H+]1CCNC(=O)[C@@H]1CC(=O)Nc1c[nH+]c2n1CCCC2 ZINC000067771222 396033291 /nfs/dbraw/zinc/03/32/91/396033291.db2.gz IBXROHTZWKAFCD-LBPRGKRZSA-N 2 2 319.409 0.757 50 0 DCAALP CC(C)[N@H+]1CCNC(=O)[C@@H]1CC(=O)Nc1c[nH+]c2n1CCCC2 ZINC000067771222 396033293 /nfs/dbraw/zinc/03/32/93/396033293.db2.gz IBXROHTZWKAFCD-LBPRGKRZSA-N 2 2 319.409 0.757 50 0 DCAALP CC[NH+](CC)CC(=O)N1CC[NH+]([C@@H](C)C(=O)N2CCCC2)CC1 ZINC000069529607 396081745 /nfs/dbraw/zinc/08/17/45/396081745.db2.gz YEWHTPBVFSJYFV-HNNXBMFYSA-N 2 2 324.469 0.483 50 0 DCAALP C[N@@H+]1CC[C@H]2CN(c3cc(N4CCC(O)CC4)[nH+]cn3)C[C@H]21 ZINC000077285955 396217438 /nfs/dbraw/zinc/21/74/38/396217438.db2.gz GDDSNQXXPCRUMX-GXTWGEPZSA-N 2 2 303.410 0.578 50 0 DCAALP C[N@H+]1CC[C@H]2CN(c3cc(N4CCC(O)CC4)[nH+]cn3)C[C@H]21 ZINC000077285955 396217442 /nfs/dbraw/zinc/21/74/42/396217442.db2.gz GDDSNQXXPCRUMX-GXTWGEPZSA-N 2 2 303.410 0.578 50 0 DCAALP C[N@H+](Cc1ccc2nsnc2c1)C[C@]1(O)C[NH2+]CCOC1 ZINC000077406764 396221301 /nfs/dbraw/zinc/22/13/01/396221301.db2.gz VJPNMXQSECHIQC-CQSZACIVSA-N 2 2 308.407 0.474 50 0 DCAALP C[N@@H+](Cc1ccc2nsnc2c1)C[C@]1(O)C[NH2+]CCOC1 ZINC000077406764 396221306 /nfs/dbraw/zinc/22/13/06/396221306.db2.gz VJPNMXQSECHIQC-CQSZACIVSA-N 2 2 308.407 0.474 50 0 DCAALP CCn1cc(C[N@@H+]2C[C@H](CO)[C@H](C[NH+]3CCC(O)CC3)C2)cn1 ZINC000095374005 415556679 /nfs/dbraw/zinc/55/66/79/415556679.db2.gz MDBJXHAJBMRLDL-HZPDHXFCSA-N 2 2 322.453 0.400 50 0 DCAALP CCn1cc(C[N@H+]2C[C@H](CO)[C@H](C[NH+]3CCC(O)CC3)C2)cn1 ZINC000095374005 415556691 /nfs/dbraw/zinc/55/66/91/415556691.db2.gz MDBJXHAJBMRLDL-HZPDHXFCSA-N 2 2 322.453 0.400 50 0 DCAALP Cn1cc[nH+]c1[C@H](NC(=O)CN1CCC[N@H+](C)CC1)C1CC1 ZINC000299785862 416069305 /nfs/dbraw/zinc/06/93/05/416069305.db2.gz LXQQEFXVZNHRIR-OAHLLOKOSA-N 2 2 305.426 0.625 50 0 DCAALP Cn1cc[nH+]c1[C@H](NC(=O)CN1CCC[N@@H+](C)CC1)C1CC1 ZINC000299785862 416069308 /nfs/dbraw/zinc/06/93/08/416069308.db2.gz LXQQEFXVZNHRIR-OAHLLOKOSA-N 2 2 305.426 0.625 50 0 DCAALP [NH3+][C@@H]1CCN(Cc2cccc(OCC[NH+]3CCOCC3)c2)C1 ZINC000215291991 416326972 /nfs/dbraw/zinc/32/69/72/416326972.db2.gz AFBXNWCQVOUNGX-MRXNPFEDSA-N 2 2 305.422 0.931 50 0 DCAALP CN(CCCc1[nH+]ccn1C)C(=O)CN1CC[C@H]([NH+](C)C)C1 ZINC000243932656 416330491 /nfs/dbraw/zinc/33/04/91/416330491.db2.gz BXKULDWQNSHODR-AWEZNQCLSA-N 2 2 307.442 0.447 50 0 DCAALP CC(C)[N@H+](C)Cc1nnnn1CC(=O)NC[C@H]1CCCC[NH+]1C ZINC000012111747 279384837 /nfs/dbraw/zinc/38/48/37/279384837.db2.gz LTFHFBWWMRAZKD-CYBMUJFWSA-N 2 2 323.445 0.114 50 0 DCAALP CC(C)[N@@H+](C)Cc1nnnn1CC(=O)NC[C@H]1CCCC[NH+]1C ZINC000012111747 279384839 /nfs/dbraw/zinc/38/48/39/279384839.db2.gz LTFHFBWWMRAZKD-CYBMUJFWSA-N 2 2 323.445 0.114 50 0 DCAALP CC(C)[NH+](C)Cc1nnnn1CC(=O)NC[C@H]1CCCC[N@@H+]1C ZINC000012111747 279384841 /nfs/dbraw/zinc/38/48/41/279384841.db2.gz LTFHFBWWMRAZKD-CYBMUJFWSA-N 2 2 323.445 0.114 50 0 DCAALP CC(C)[NH+](C)Cc1nnnn1CC(=O)NC[C@H]1CCCC[N@H+]1C ZINC000012111747 279384842 /nfs/dbraw/zinc/38/48/42/279384842.db2.gz LTFHFBWWMRAZKD-CYBMUJFWSA-N 2 2 323.445 0.114 50 0 DCAALP Cc1[nH]c(CN(CCO)C(=O)[C@H]2Cc3ccccc3C[NH2+]2)c[nH+]1 ZINC001704326295 1179973916 /nfs/dbraw/zinc/97/39/16/1179973916.db2.gz TXQFVRMKPQQPJI-MRXNPFEDSA-N 2 2 314.389 0.754 50 0 DCAALP CCn1cc[nH+]c1C1CCN(C(=O)C[C@H]2COCC[NH2+]2)CC1 ZINC000095499864 185374704 /nfs/dbraw/zinc/37/47/04/185374704.db2.gz OHRNARVOMXJPQP-AWEZNQCLSA-N 2 2 306.410 0.988 50 0 DCAALP C[NH2+]CC(=O)N1CCC[C@H](c2[nH+]ccn2CCC[NH+](C)C)C1 ZINC000095511997 185376529 /nfs/dbraw/zinc/37/65/29/185376529.db2.gz GAJYUNFHGDNTMQ-AWEZNQCLSA-N 3 2 307.442 0.760 50 0 DCAALP OC[C@H]1CN(c2cc[nH+]cc2F)C[C@H]1C[NH+]1CCC(O)CC1 ZINC000095388940 185351205 /nfs/dbraw/zinc/35/12/05/185351205.db2.gz VZLAKUXMGDIUDX-CHWSQXEVSA-N 2 2 309.385 0.722 50 0 DCAALP C[NH+](C)C[C@]1(O)CCN(C(=O)c2ccc(Cn3cc[nH+]c3)o2)C1 ZINC000072150284 191055326 /nfs/dbraw/zinc/05/53/26/191055326.db2.gz VLCKKEQLUOESHC-MRXNPFEDSA-N 2 2 318.377 0.663 50 0 DCAALP c1cnn(C[C@@H]2C[N@H+](Cc3cc4n(n3)CC[NH2+]C4)CCCO2)c1 ZINC000072153273 191057894 /nfs/dbraw/zinc/05/78/94/191057894.db2.gz SAIRLPFGIPYAGY-INIZCTEOSA-N 2 2 316.409 0.474 50 0 DCAALP c1cnn(C[C@@H]2C[N@@H+](Cc3cc4n(n3)CC[NH2+]C4)CCCO2)c1 ZINC000072153273 191057897 /nfs/dbraw/zinc/05/78/97/191057897.db2.gz SAIRLPFGIPYAGY-INIZCTEOSA-N 2 2 316.409 0.474 50 0 DCAALP OC[C@@H]1CCCN1c1cc(N2CC[NH+](CC3CC3)CC2)nc[nH+]1 ZINC000072276147 191098648 /nfs/dbraw/zinc/09/86/48/191098648.db2.gz TYVKYKZPNNURFA-HNNXBMFYSA-N 2 2 317.437 0.970 50 0 DCAALP Nc1cc(NCCC[NH+]2CCC(O)CC2)nc(N2CCCC2)[nH+]1 ZINC000065497224 184354715 /nfs/dbraw/zinc/35/47/15/184354715.db2.gz LGJYIDVBGNCAPJ-UHFFFAOYSA-N 2 2 320.441 0.918 50 0 DCAALP Nc1cc(NCCC[NH+]2CCC(O)CC2)[nH+]c(N2CCCC2)n1 ZINC000065497224 184354717 /nfs/dbraw/zinc/35/47/17/184354717.db2.gz LGJYIDVBGNCAPJ-UHFFFAOYSA-N 2 2 320.441 0.918 50 0 DCAALP Cc1[nH+]c2ccccc2n1CC(=O)N1C[C@@H]2[NH2+]CCO[C@H]2C1 ZINC000426589886 257246304 /nfs/dbraw/zinc/24/63/04/257246304.db2.gz ARFLPGAYQULHHS-ZFWWWQNUSA-N 2 2 300.362 0.544 50 0 DCAALP Cn1cc[nH+]c1CNC(=O)N1CCN(c2cc[nH+]cc2)CC1 ZINC000426566879 257246974 /nfs/dbraw/zinc/24/69/74/257246974.db2.gz LBCYFUQBVMWRHZ-UHFFFAOYSA-N 2 2 300.366 0.847 50 0 DCAALP CCOC(=O)C1=C(O)NC(N2CC[NH+](CC)CC2)=[NH+][C@H]1C(C)C ZINC000033350743 395717160 /nfs/dbraw/zinc/71/71/60/395717160.db2.gz JNCVFDFYSNHOTQ-OLZOCXBDSA-N 2 2 324.425 0.314 50 0 DCAALP CCOC(=O)C1=C(O)[NH+]=C(N2CC[NH+](CC)CC2)N[C@H]1C(C)C ZINC000033350743 395717163 /nfs/dbraw/zinc/71/71/63/395717163.db2.gz JNCVFDFYSNHOTQ-OLZOCXBDSA-N 2 2 324.425 0.314 50 0 DCAALP CC(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)NCCn1c[nH+]c(C)c1C ZINC000221402685 395851536 /nfs/dbraw/zinc/85/15/36/395851536.db2.gz MJNVFHGVWVDIJD-AWEZNQCLSA-N 2 2 318.381 0.087 50 0 DCAALP CC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)NCCn1c[nH+]c(C)c1C ZINC000221402685 395851538 /nfs/dbraw/zinc/85/15/38/395851538.db2.gz MJNVFHGVWVDIJD-AWEZNQCLSA-N 2 2 318.381 0.087 50 0 DCAALP CC(C)Cn1c[nH+]cc1CNC(=O)[C@H]1CCC[N@H+](CC(N)=O)C1 ZINC000055089935 395910689 /nfs/dbraw/zinc/91/06/89/395910689.db2.gz YAHFHEBJFZHLJX-ZDUSSCGKSA-N 2 2 321.425 0.353 50 0 DCAALP CC(C)Cn1c[nH+]cc1CNC(=O)[C@H]1CCC[N@@H+](CC(N)=O)C1 ZINC000055089935 395910690 /nfs/dbraw/zinc/91/06/90/395910690.db2.gz YAHFHEBJFZHLJX-ZDUSSCGKSA-N 2 2 321.425 0.353 50 0 DCAALP C[N@@H+]1CCC[C@H]1C(=O)N1CC[NH+](C[C@@H](O)c2ccccc2)CC1 ZINC000229457769 395874528 /nfs/dbraw/zinc/87/45/28/395874528.db2.gz HEPOFEPIAWFAKW-DLBZAZTESA-N 2 2 317.433 0.958 50 0 DCAALP C[N@H+]1CCC[C@H]1C(=O)N1CC[NH+](C[C@@H](O)c2ccccc2)CC1 ZINC000229457769 395874530 /nfs/dbraw/zinc/87/45/30/395874530.db2.gz HEPOFEPIAWFAKW-DLBZAZTESA-N 2 2 317.433 0.958 50 0 DCAALP CC(=O)NCC1CCN(c2cc([C@H]3C[C@@H]([NH3+])C3)[nH+]c(N)n2)CC1 ZINC000252551380 396023220 /nfs/dbraw/zinc/02/32/20/396023220.db2.gz UDLRNNFBJJBNPC-BETUJISGSA-N 2 2 318.425 0.616 50 0 DCAALP OCC[NH+]1CCN(C2CC[NH+](Cc3cccnc3)CC2)CC1 ZINC000095346065 415547094 /nfs/dbraw/zinc/54/70/94/415547094.db2.gz GSRMXRQHFDQNRS-UHFFFAOYSA-N 2 2 304.438 0.656 50 0 DCAALP OC[C@H]1CN(c2cccc[nH+]2)C[C@H]1C[NH+]1CCC(CO)CC1 ZINC000095373788 415559622 /nfs/dbraw/zinc/55/96/22/415559622.db2.gz GTKUOLHTPJXIIZ-HZPDHXFCSA-N 2 2 305.422 0.831 50 0 DCAALP Cn1cccc1C[NH2+][C@H]1CCCN(CC[NH+]2CCOCC2)C1=O ZINC000097080707 415581765 /nfs/dbraw/zinc/58/17/65/415581765.db2.gz KMZGIKARXOUKDI-INIZCTEOSA-N 2 2 320.437 0.438 50 0 DCAALP Cc1nc(CCN(C)c2cc(C3CC([NH3+])C3)[nH+]c(N)n2)no1 ZINC000222718121 545943073 /nfs/dbraw/zinc/94/30/73/545943073.db2.gz SUBAJRQSDVODSZ-UHFFFAOYSA-N 2 2 303.370 0.634 50 0 DCAALP C[C@@H](C(=O)N1CCC(O)(C[NH+]2CCCC2)CC1)n1cc[nH+]c1 ZINC000426409468 661579687 /nfs/dbraw/zinc/57/96/87/661579687.db2.gz RPDWQMZIAJXXRW-AWEZNQCLSA-N 2 2 306.410 0.893 50 0 DCAALP C[N@@H+]1CCCN(CC(=O)N2CCC(Cn3cc[nH+]c3)CC2)CC1 ZINC000823778344 758266472 /nfs/dbraw/zinc/26/64/72/758266472.db2.gz GTIXBVNKHDTNAO-UHFFFAOYSA-N 2 2 319.453 0.759 50 0 DCAALP C[N@H+]1CCCN(CC(=O)N2CCC(Cn3cc[nH+]c3)CC2)CC1 ZINC000823778344 758266480 /nfs/dbraw/zinc/26/64/80/758266480.db2.gz GTIXBVNKHDTNAO-UHFFFAOYSA-N 2 2 319.453 0.759 50 0 DCAALP CN(CCCN1CC[NH+](C)CC1)C(=O)[C@@H]([NH3+])c1ccccc1 ZINC000237137716 202164608 /nfs/dbraw/zinc/16/46/08/202164608.db2.gz PCXCVNZBGWTEHK-INIZCTEOSA-N 2 2 304.438 0.782 50 0 DCAALP CN(CCC[NH+]1CCN(C)CC1)C(=O)[C@@H]([NH3+])c1ccccc1 ZINC000237137716 202164612 /nfs/dbraw/zinc/16/46/12/202164612.db2.gz PCXCVNZBGWTEHK-INIZCTEOSA-N 2 2 304.438 0.782 50 0 DCAALP COc1ccccc1C[NH+]1CCN(C(=O)[C@H]2COCC[NH2+]2)CC1 ZINC000237167039 202173863 /nfs/dbraw/zinc/17/38/63/202173863.db2.gz VQKDYNHAPITUPA-OAHLLOKOSA-N 2 2 319.405 0.328 50 0 DCAALP COCC[N@H+](C)C[C@@H]1C[NH+](Cc2cn(C)nc2C)C[C@@H]1CO ZINC000091412222 193053441 /nfs/dbraw/zinc/05/34/41/193053441.db2.gz LVAZIHPJPZGTBU-HZPDHXFCSA-N 2 2 310.442 0.347 50 0 DCAALP COCC[N@@H+](C)C[C@@H]1C[NH+](Cc2cn(C)nc2C)C[C@@H]1CO ZINC000091412222 193053442 /nfs/dbraw/zinc/05/34/42/193053442.db2.gz LVAZIHPJPZGTBU-HZPDHXFCSA-N 2 2 310.442 0.347 50 0 DCAALP COCC[NH+](C)C[C@@H]1C[N@H+](Cc2cn(C)nc2C)C[C@@H]1CO ZINC000091412222 193053443 /nfs/dbraw/zinc/05/34/43/193053443.db2.gz LVAZIHPJPZGTBU-HZPDHXFCSA-N 2 2 310.442 0.347 50 0 DCAALP COCC[NH+](C)C[C@@H]1C[N@@H+](Cc2cn(C)nc2C)C[C@@H]1CO ZINC000091412222 193053444 /nfs/dbraw/zinc/05/34/44/193053444.db2.gz LVAZIHPJPZGTBU-HZPDHXFCSA-N 2 2 310.442 0.347 50 0 DCAALP CN1CC[NH+]([C@H]2CCN(Cc3[nH]cc[nH+]3)C[C@H]2CCCO)CC1 ZINC000091439914 193055767 /nfs/dbraw/zinc/05/57/67/193055767.db2.gz AQAFYFXVFKNXGL-CVEARBPZSA-N 2 2 321.469 0.620 50 0 DCAALP Cc1nc(N2C[C@H](CO)[C@H](C[N@H+](C)CCO)C2)c(C)c(C)[nH+]1 ZINC000091657025 193085587 /nfs/dbraw/zinc/08/55/87/193085587.db2.gz MTIQFDGMRLUDEC-HUUCEWRRSA-N 2 2 308.426 0.371 50 0 DCAALP Cc1nc(N2C[C@H](CO)[C@H](C[N@@H+](C)CCO)C2)c(C)c(C)[nH+]1 ZINC000091657025 193085589 /nfs/dbraw/zinc/08/55/89/193085589.db2.gz MTIQFDGMRLUDEC-HUUCEWRRSA-N 2 2 308.426 0.371 50 0 DCAALP O=C(NCCn1cc[nH+]c1)N1CCC(C[NH+]2CCOCC2)CC1 ZINC000043311457 183354302 /nfs/dbraw/zinc/35/43/02/183354302.db2.gz AFOULPIMKBTMTL-UHFFFAOYSA-N 2 2 321.425 0.637 50 0 DCAALP O=C(NCCn1cc[nH+]c1)N1CCN(c2cccc[nH+]2)CC1 ZINC000043311740 183354440 /nfs/dbraw/zinc/35/44/40/183354440.db2.gz XOFRVMSXRAFSMR-UHFFFAOYSA-N 2 2 300.366 0.810 50 0 DCAALP Cc1cccnc1N1CC[NH+](C[C@@H]2C[N@H+](C)CC[C@H]2O)CC1 ZINC000019938871 395691173 /nfs/dbraw/zinc/69/11/73/395691173.db2.gz DFCPZZRUROYXGK-JKSUJKDBSA-N 2 2 304.438 0.825 50 0 DCAALP Cc1cccnc1N1CC[NH+](C[C@@H]2C[N@@H+](C)CC[C@H]2O)CC1 ZINC000019938871 395691174 /nfs/dbraw/zinc/69/11/74/395691174.db2.gz DFCPZZRUROYXGK-JKSUJKDBSA-N 2 2 304.438 0.825 50 0 DCAALP Cc1cc(C)c(C(N)=O)c(N(C)C[C@H](C)[NH+]2CCOCC2)[nH+]1 ZINC000032558413 395711545 /nfs/dbraw/zinc/71/15/45/395711545.db2.gz NATWLTFZJVFRDN-ZDUSSCGKSA-N 2 2 306.410 0.954 50 0 DCAALP O=C(CC[NH+]1CCCC1)N1CC[N@H+](Cc2ccco2)C[C@H](O)C1 ZINC000097674357 395759845 /nfs/dbraw/zinc/75/98/45/395759845.db2.gz MKABDGKHOQOCQI-HNNXBMFYSA-N 2 2 321.421 0.771 50 0 DCAALP O=C(CC[NH+]1CCCC1)N1CC[N@@H+](Cc2ccco2)C[C@H](O)C1 ZINC000097674357 395759847 /nfs/dbraw/zinc/75/98/47/395759847.db2.gz MKABDGKHOQOCQI-HNNXBMFYSA-N 2 2 321.421 0.771 50 0 DCAALP COC[C@H](C)NC(=O)C[N@@H+]1CC[C@@H](CNc2cccc[nH+]2)C1 ZINC000222197732 395851780 /nfs/dbraw/zinc/85/17/80/395851780.db2.gz RZNHTQQTKYPCTJ-KBPBESRZSA-N 2 2 306.410 0.967 50 0 DCAALP COC[C@H](C)NC(=O)C[N@H+]1CC[C@@H](CNc2cccc[nH+]2)C1 ZINC000222197732 395851783 /nfs/dbraw/zinc/85/17/83/395851783.db2.gz RZNHTQQTKYPCTJ-KBPBESRZSA-N 2 2 306.410 0.967 50 0 DCAALP C[C@@H](Cn1cc[nH+]c1)[NH2+]CCn1[nH]c(=O)c2ccccc2c1=O ZINC000067954751 396040728 /nfs/dbraw/zinc/04/07/28/396040728.db2.gz SRDLPOBVVFWGMS-LBPRGKRZSA-N 2 2 313.361 0.977 50 0 DCAALP C[N@H+](Cc1cc(-c2cccnc2)no1)C[C@]1(O)C[NH2+]CCOC1 ZINC000077406776 396221402 /nfs/dbraw/zinc/22/14/02/396221402.db2.gz HIYKZSFDCMQWGL-MRXNPFEDSA-N 2 2 318.377 0.519 50 0 DCAALP C[N@@H+](Cc1cc(-c2cccnc2)no1)C[C@]1(O)C[NH2+]CCOC1 ZINC000077406776 396221408 /nfs/dbraw/zinc/22/14/08/396221408.db2.gz HIYKZSFDCMQWGL-MRXNPFEDSA-N 2 2 318.377 0.519 50 0 DCAALP COC(=O)CCn1cc(C[N@@H+]2CCC[C@](O)(C[NH+](C)C)C2)cn1 ZINC000072477521 415413990 /nfs/dbraw/zinc/41/39/90/415413990.db2.gz HKMDDJBJIDSRCY-INIZCTEOSA-N 2 2 324.425 0.335 50 0 DCAALP COC(=O)CCn1cc(C[N@H+]2CCC[C@](O)(C[NH+](C)C)C2)cn1 ZINC000072477521 415413996 /nfs/dbraw/zinc/41/39/96/415413996.db2.gz HKMDDJBJIDSRCY-INIZCTEOSA-N 2 2 324.425 0.335 50 0 DCAALP O=C(NCC[C@@H]1CCC[NH2+]1)c1cc(C[NH+]2CCC(O)CC2)on1 ZINC000067540887 415380268 /nfs/dbraw/zinc/38/02/68/415380268.db2.gz NWSPQBQBPCHPKS-LBPRGKRZSA-N 2 2 322.409 0.503 50 0 DCAALP CC(C)c1cc(N2CC[NH+](CCn3cncn3)CC2)nc(N)[nH+]1 ZINC000095369033 415553516 /nfs/dbraw/zinc/55/35/16/415553516.db2.gz ABJALLMWVBXTFQ-UHFFFAOYSA-N 2 2 316.413 0.596 50 0 DCAALP CN(C)c1ncc(CN2CC[NH+](C3CC[NH+](C)CC3)CC2)cn1 ZINC000215650791 416327301 /nfs/dbraw/zinc/32/73/01/416327301.db2.gz HPLWVJGDAZDQCA-UHFFFAOYSA-N 2 2 318.469 0.754 50 0 DCAALP C[N@H+](CC(=O)N[C@@H]1C[C@@H](CO)[NH+](C)C1)Cc1ccc(F)cc1 ZINC000244764005 416330769 /nfs/dbraw/zinc/33/07/69/416330769.db2.gz OZMLSJBSNUGRKB-CABCVRRESA-N 2 2 309.385 0.439 50 0 DCAALP C[N@@H+](CC(=O)N[C@@H]1C[C@@H](CO)[NH+](C)C1)Cc1ccc(F)cc1 ZINC000244764005 416330770 /nfs/dbraw/zinc/33/07/70/416330770.db2.gz OZMLSJBSNUGRKB-CABCVRRESA-N 2 2 309.385 0.439 50 0 DCAALP C[NH+](CC(=O)N[C@@H]1C[C@@H](CO)[N@H+](C)C1)Cc1ccc(F)cc1 ZINC000244764005 416330771 /nfs/dbraw/zinc/33/07/71/416330771.db2.gz OZMLSJBSNUGRKB-CABCVRRESA-N 2 2 309.385 0.439 50 0 DCAALP C[NH+](CC(=O)N[C@@H]1C[C@@H](CO)[N@@H+](C)C1)Cc1ccc(F)cc1 ZINC000244764005 416330772 /nfs/dbraw/zinc/33/07/72/416330772.db2.gz OZMLSJBSNUGRKB-CABCVRRESA-N 2 2 309.385 0.439 50 0 DCAALP Cc1cc(N[C@H]2CN(C(=O)C3([NH3+])CC3)C[C@@H]2C2CC2)nc[nH+]1 ZINC000092080483 280633356 /nfs/dbraw/zinc/63/33/56/280633356.db2.gz JCRZZAYBWVEEKX-OLZOCXBDSA-N 2 2 301.394 0.925 50 0 DCAALP CC(C)Oc1cc(N2C[C@@H]3COC[C@H](C2)[N@H+](C)C3)nc(N)[nH+]1 ZINC001704314445 1179971193 /nfs/dbraw/zinc/97/11/93/1179971193.db2.gz ZQPWFXMLBBFWCK-NEPJUHHUSA-N 2 2 307.398 0.613 50 0 DCAALP CC(C)Oc1cc(N2C[C@@H]3COC[C@H](C2)[N@@H+](C)C3)nc(N)[nH+]1 ZINC001704314445 1179971197 /nfs/dbraw/zinc/97/11/97/1179971197.db2.gz ZQPWFXMLBBFWCK-NEPJUHHUSA-N 2 2 307.398 0.613 50 0 DCAALP CC[NH+]1CCC([N@@H+]2CCN(Cc3ncc[nH]3)C[C@H](O)C2)CC1 ZINC000219642660 766274526 /nfs/dbraw/zinc/27/45/26/766274526.db2.gz PFYXWUNVFXRRAR-HNNXBMFYSA-N 2 2 307.442 0.373 50 0 DCAALP CC[NH+]1CCC([N@H+]2CCN(Cc3ncc[nH]3)C[C@H](O)C2)CC1 ZINC000219642660 766274530 /nfs/dbraw/zinc/27/45/30/766274530.db2.gz PFYXWUNVFXRRAR-HNNXBMFYSA-N 2 2 307.442 0.373 50 0 DCAALP C[NH+](C)CC(=O)N1CC[NH+](C[C@H](O)COc2ccccc2)CC1 ZINC000072270835 191093820 /nfs/dbraw/zinc/09/38/20/191093820.db2.gz TUHMZUFAJSIQRB-HNNXBMFYSA-N 2 2 321.421 0.132 50 0 DCAALP CN(Cc1[nH+]ccn1C)c1nc(N2CCC[C@@H](O)C2)cc[nH+]1 ZINC000106272277 194194174 /nfs/dbraw/zinc/19/41/74/194194174.db2.gz GGQPIBUIDBKLLR-GFCCVEGCSA-N 2 2 302.382 0.808 50 0 DCAALP Cc1[nH+]c(N(C)C)nc(NCCC[N@@H+]2CCNC(=O)C2)c1C ZINC000065396808 184335833 /nfs/dbraw/zinc/33/58/33/184335833.db2.gz HMZHLGOZCXRSJJ-UHFFFAOYSA-N 2 2 306.414 0.393 50 0 DCAALP Cc1[nH+]c(N(C)C)nc(NCCC[N@H+]2CCNC(=O)C2)c1C ZINC000065396808 184335835 /nfs/dbraw/zinc/33/58/35/184335835.db2.gz HMZHLGOZCXRSJJ-UHFFFAOYSA-N 2 2 306.414 0.393 50 0 DCAALP COCC[N@@H+]1CCC[C@@H](CN(C)C(=O)NCc2[nH+]ccn2C)C1 ZINC000426420265 257251279 /nfs/dbraw/zinc/25/12/79/257251279.db2.gz TUUWYHZSJGGAGN-AWEZNQCLSA-N 2 2 323.441 0.920 50 0 DCAALP COCC[N@H+]1CCC[C@@H](CN(C)C(=O)NCc2[nH+]ccn2C)C1 ZINC000426420265 257251280 /nfs/dbraw/zinc/25/12/80/257251280.db2.gz TUUWYHZSJGGAGN-AWEZNQCLSA-N 2 2 323.441 0.920 50 0 DCAALP C[N@@H+]1CCC[C@H]1CC[NH+]1CCN(c2ccc3nncn3n2)CC1 ZINC000089375361 395710367 /nfs/dbraw/zinc/71/03/67/395710367.db2.gz DKRWQWJVGZCSCS-AWEZNQCLSA-N 2 2 315.425 0.731 50 0 DCAALP C[N@H+]1CCC[C@H]1CC[NH+]1CCN(c2ccc3nncn3n2)CC1 ZINC000089375361 395710370 /nfs/dbraw/zinc/71/03/70/395710370.db2.gz DKRWQWJVGZCSCS-AWEZNQCLSA-N 2 2 315.425 0.731 50 0 DCAALP C[C@@H](CCn1cccn1)NC(=O)C[N@H+](C)C1CC[NH+](C)CC1 ZINC000219164419 395844895 /nfs/dbraw/zinc/84/48/95/395844895.db2.gz JJJAQZIOVDUUIL-AWEZNQCLSA-N 2 2 307.442 0.804 50 0 DCAALP C[C@@H](CCn1cccn1)NC(=O)C[N@@H+](C)C1CC[NH+](C)CC1 ZINC000219164419 395844897 /nfs/dbraw/zinc/84/48/97/395844897.db2.gz JJJAQZIOVDUUIL-AWEZNQCLSA-N 2 2 307.442 0.804 50 0 DCAALP CN1CC[N@H+](C)C[C@@H]1CNC(=O)C[NH+](C)Cc1ccccc1F ZINC000219566812 395846272 /nfs/dbraw/zinc/84/62/72/395846272.db2.gz BMVXFLLDLSQANM-HNNXBMFYSA-N 2 2 322.428 0.620 50 0 DCAALP CN1CC[N@@H+](C)C[C@@H]1CNC(=O)C[NH+](C)Cc1ccccc1F ZINC000219566812 395846274 /nfs/dbraw/zinc/84/62/74/395846274.db2.gz BMVXFLLDLSQANM-HNNXBMFYSA-N 2 2 322.428 0.620 50 0 DCAALP CN1CC[NH+](C)C[C@@H]1CNC(=O)C[N@H+](C)Cc1ccccc1F ZINC000219566812 395846275 /nfs/dbraw/zinc/84/62/75/395846275.db2.gz BMVXFLLDLSQANM-HNNXBMFYSA-N 2 2 322.428 0.620 50 0 DCAALP CN1CC[NH+](C)C[C@@H]1CNC(=O)C[N@@H+](C)Cc1ccccc1F ZINC000219566812 395846277 /nfs/dbraw/zinc/84/62/77/395846277.db2.gz BMVXFLLDLSQANM-HNNXBMFYSA-N 2 2 322.428 0.620 50 0 DCAALP CC(=O)NC1CCN(c2cc(C3CC([NH3+])C3)[nH+]c(N)n2)CC1 ZINC000223406031 395855296 /nfs/dbraw/zinc/85/52/96/395855296.db2.gz RNORWCLSAKPAMK-UHFFFAOYSA-N 2 2 304.398 0.368 50 0 DCAALP C[C@H](CNC(=O)N1CC[C@@H](C[NH+](C)C)C1)[N@@H+]1CCOC[C@H]1C ZINC000252585284 396023322 /nfs/dbraw/zinc/02/33/22/396023322.db2.gz HNWKSRUFXALGBP-KFWWJZLASA-N 2 2 312.458 0.689 50 0 DCAALP C[C@H](CNC(=O)N1CC[C@@H](C[NH+](C)C)C1)[N@H+]1CCOC[C@H]1C ZINC000252585284 396023325 /nfs/dbraw/zinc/02/33/25/396023325.db2.gz HNWKSRUFXALGBP-KFWWJZLASA-N 2 2 312.458 0.689 50 0 DCAALP C[C@H]1C[NH+]=C(N2CC[NH+](C[C@@H](O)Cn3cccn3)CC2)S1 ZINC000079497139 396266207 /nfs/dbraw/zinc/26/62/07/396266207.db2.gz HDPNWYWAENKUIG-QWHCGFSZSA-N 2 2 309.439 0.353 50 0 DCAALP O=C([C@@H]1C[C@@H](O)C[NH2+]1)N1CCC[N@H+](Cc2ccccc2F)CC1 ZINC000077343144 396219529 /nfs/dbraw/zinc/21/95/29/396219529.db2.gz PXBBSPZZLKJHDS-ZBFHGGJFSA-N 2 2 321.396 0.583 50 0 DCAALP O=C([C@@H]1C[C@@H](O)C[NH2+]1)N1CCC[N@@H+](Cc2ccccc2F)CC1 ZINC000077343144 396219531 /nfs/dbraw/zinc/21/95/31/396219531.db2.gz PXBBSPZZLKJHDS-ZBFHGGJFSA-N 2 2 321.396 0.583 50 0 DCAALP CN(C)C(=O)CSc1nc(N2CCC[N@H+](C)CC2)cc(N)[nH+]1 ZINC000091586702 415536636 /nfs/dbraw/zinc/53/66/36/415536636.db2.gz KAKKQIRGABAPHY-UHFFFAOYSA-N 2 2 324.454 0.381 50 0 DCAALP CN(C)C(=O)CSc1nc(N2CCC[N@@H+](C)CC2)cc(N)[nH+]1 ZINC000091586702 415536641 /nfs/dbraw/zinc/53/66/41/415536641.db2.gz KAKKQIRGABAPHY-UHFFFAOYSA-N 2 2 324.454 0.381 50 0 DCAALP CC(C)[NH+]1CCC(C(=O)N(CCO)Cc2[nH+]ccn2C)CC1 ZINC000095367545 415553881 /nfs/dbraw/zinc/55/38/81/415553881.db2.gz BVUGEXIBDRQFJY-UHFFFAOYSA-N 2 2 308.426 0.861 50 0 DCAALP CC(=O)N1CC[NH+](Cc2cccc(NC(=O)C[NH+](C)C)c2)CC1 ZINC000190154301 416276393 /nfs/dbraw/zinc/27/63/93/416276393.db2.gz UHHZFTACDAUJPZ-UHFFFAOYSA-N 2 2 318.421 0.851 50 0 DCAALP C[C@@H]1C[N@H+](Cc2ccccc2)C[C@@H]1NC(=O)[C@H]1C[NH+](C)CCO1 ZINC000241126098 416330200 /nfs/dbraw/zinc/33/02/00/416330200.db2.gz JJMNFYLBPBRASN-HYVNUMGLSA-N 2 2 317.433 0.954 50 0 DCAALP C[C@@H]1C[N@@H+](Cc2ccccc2)C[C@@H]1NC(=O)[C@H]1C[NH+](C)CCO1 ZINC000241126098 416330201 /nfs/dbraw/zinc/33/02/01/416330201.db2.gz JJMNFYLBPBRASN-HYVNUMGLSA-N 2 2 317.433 0.954 50 0 DCAALP C[C@@H]1C[NH+](Cc2ccccc2)C[C@@H]1NC(=O)[C@H]1C[N@H+](C)CCO1 ZINC000241126098 416330202 /nfs/dbraw/zinc/33/02/02/416330202.db2.gz JJMNFYLBPBRASN-HYVNUMGLSA-N 2 2 317.433 0.954 50 0 DCAALP C[C@@H]1C[NH+](Cc2ccccc2)C[C@@H]1NC(=O)[C@H]1C[N@@H+](C)CCO1 ZINC000241126098 416330203 /nfs/dbraw/zinc/33/02/03/416330203.db2.gz JJMNFYLBPBRASN-HYVNUMGLSA-N 2 2 317.433 0.954 50 0 DCAALP Cc1c(NC(=O)C[N@H+](C)CCCc2[nH+]ccn2C)cnn1C ZINC000244708035 416330730 /nfs/dbraw/zinc/33/07/30/416330730.db2.gz KMIUJKKESLSDNC-UHFFFAOYSA-N 2 2 304.398 0.965 50 0 DCAALP [NH3+]C[C@@H]1CCN(C(=O)c2ccc(C[NH+]3CCOCC3)cc2)C1 ZINC000299739404 229372720 /nfs/dbraw/zinc/37/27/20/229372720.db2.gz OBGOPLDIICJIMW-HNNXBMFYSA-N 2 2 303.406 0.940 50 0 DCAALP CC(C)[N@H+](C)Cc1nnnn1CC(=O)NC[C@@H]1CCCC[NH+]1C ZINC000012111746 279384801 /nfs/dbraw/zinc/38/48/01/279384801.db2.gz LTFHFBWWMRAZKD-ZDUSSCGKSA-N 2 2 323.445 0.114 50 0 DCAALP CC(C)[N@@H+](C)Cc1nnnn1CC(=O)NC[C@@H]1CCCC[NH+]1C ZINC000012111746 279384804 /nfs/dbraw/zinc/38/48/04/279384804.db2.gz LTFHFBWWMRAZKD-ZDUSSCGKSA-N 2 2 323.445 0.114 50 0 DCAALP CC(C)[NH+](C)Cc1nnnn1CC(=O)NC[C@@H]1CCCC[N@@H+]1C ZINC000012111746 279384806 /nfs/dbraw/zinc/38/48/06/279384806.db2.gz LTFHFBWWMRAZKD-ZDUSSCGKSA-N 2 2 323.445 0.114 50 0 DCAALP CC(C)[NH+](C)Cc1nnnn1CC(=O)NC[C@@H]1CCCC[N@H+]1C ZINC000012111746 279384808 /nfs/dbraw/zinc/38/48/08/279384808.db2.gz LTFHFBWWMRAZKD-ZDUSSCGKSA-N 2 2 323.445 0.114 50 0 DCAALP Cc1ccc(NCCCNC(=O)C[N@@H+]2CCC[C@H](O)C2)[nH+]c1 ZINC000670461038 547099163 /nfs/dbraw/zinc/09/91/63/547099163.db2.gz OFMRZRYFLRDOCL-AWEZNQCLSA-N 2 2 306.410 0.765 50 0 DCAALP Cc1ccc(NCCCNC(=O)C[N@H+]2CCC[C@H](O)C2)[nH+]c1 ZINC000670461038 547099169 /nfs/dbraw/zinc/09/91/69/547099169.db2.gz OFMRZRYFLRDOCL-AWEZNQCLSA-N 2 2 306.410 0.765 50 0 DCAALP C[NH+](C)C[C@H](O)c1cc2n(n1)CCC[N@H+](Cc1ncc[nH]1)C2 ZINC000221442177 282133475 /nfs/dbraw/zinc/13/34/75/282133475.db2.gz FPLUJLHYXKVNIA-AWEZNQCLSA-N 2 2 304.398 0.607 50 0 DCAALP C[NH+](C)C[C@H](O)c1cc2n(n1)CCC[N@@H+](Cc1ncc[nH]1)C2 ZINC000221442177 282133478 /nfs/dbraw/zinc/13/34/78/282133478.db2.gz FPLUJLHYXKVNIA-AWEZNQCLSA-N 2 2 304.398 0.607 50 0 DCAALP CCCc1nc(N2CC[NH2+][C@H](C(=O)NC3CC3)C2)cc(C)[nH+]1 ZINC000072149852 191056537 /nfs/dbraw/zinc/05/65/37/191056537.db2.gz WYPJPHZAIROWHP-ZDUSSCGKSA-N 2 2 303.410 0.794 50 0 DCAALP CCc1cc(N2CC[NH+](C[C@@]3(O)CCC[NH2+]C3)CC2)ncn1 ZINC000072421578 191158759 /nfs/dbraw/zinc/15/87/59/191158759.db2.gz LGRFQQXCFJKPIL-MRXNPFEDSA-N 2 2 305.426 0.276 50 0 DCAALP O=C(C[C@@H]1COCC[NH2+]1)N1CC[NH+](Cc2cccc(F)c2)CC1 ZINC000072431660 191164305 /nfs/dbraw/zinc/16/43/05/191164305.db2.gz MIPGNEGUKNCOFB-MRXNPFEDSA-N 2 2 321.396 0.848 50 0 DCAALP Cc1cccc(C[NH+]2CCN(C(=O)[C@H]3C[NH2+]CCO3)CC2)c1 ZINC000072478529 191179108 /nfs/dbraw/zinc/17/91/08/191179108.db2.gz HROIZGMLLDFDQJ-MRXNPFEDSA-N 2 2 303.406 0.628 50 0 DCAALP Cc1[nH]c(C[N@@H+]2CCC[C@H](Cn3cc(CCO)nn3)C2)c[nH+]1 ZINC000019810479 182152503 /nfs/dbraw/zinc/15/25/03/182152503.db2.gz BRKTUUOCUCOGGH-ZDUSSCGKSA-N 2 2 304.398 0.757 50 0 DCAALP Cc1[nH]c(C[N@H+]2CCC[C@H](Cn3cc(CCO)nn3)C2)c[nH+]1 ZINC000019810479 182152505 /nfs/dbraw/zinc/15/25/05/182152505.db2.gz BRKTUUOCUCOGGH-ZDUSSCGKSA-N 2 2 304.398 0.757 50 0 DCAALP O=C(C[NH+]1CCC(O)CC1)N[C@H]1CC[N@H+](Cc2ccccc2)C1 ZINC000020950986 182255703 /nfs/dbraw/zinc/25/57/03/182255703.db2.gz BWVBNXBPBYRCQJ-INIZCTEOSA-N 2 2 317.433 0.834 50 0 DCAALP O=C(C[NH+]1CCC(O)CC1)N[C@H]1CC[N@@H+](Cc2ccccc2)C1 ZINC000020950986 182255704 /nfs/dbraw/zinc/25/57/04/182255704.db2.gz BWVBNXBPBYRCQJ-INIZCTEOSA-N 2 2 317.433 0.834 50 0 DCAALP Cc1nc(N2CCN(C(=O)CCn3cc[nH+]c3)CC2)cc[nH+]1 ZINC000273941801 211194894 /nfs/dbraw/zinc/19/48/94/211194894.db2.gz KHFIDLDOURMOKQ-UHFFFAOYSA-N 2 2 300.366 0.720 50 0 DCAALP Cc1nn(C)c(N2CCOCC2)c1C[NH2+][C@@H](C)Cn1cc[nH+]c1 ZINC000065474808 184351549 /nfs/dbraw/zinc/35/15/49/184351549.db2.gz JTWXLXPHEORLIN-ZDUSSCGKSA-N 2 2 318.425 0.940 50 0 DCAALP O=C(Cc1c[nH+]c[nH]1)N1CC[N@H+](Cc2ccco2)C[C@@H](O)C1 ZINC000097601055 395759497 /nfs/dbraw/zinc/75/94/97/395759497.db2.gz HYXNOBHKYXKZLZ-CYBMUJFWSA-N 2 2 304.350 0.251 50 0 DCAALP O=C(Cc1c[nH+]c[nH]1)N1CC[N@@H+](Cc2ccco2)C[C@@H](O)C1 ZINC000097601055 395759498 /nfs/dbraw/zinc/75/94/98/395759498.db2.gz HYXNOBHKYXKZLZ-CYBMUJFWSA-N 2 2 304.350 0.251 50 0 DCAALP C[N@@H+]1CCN(C(=O)C[NH+]2CCc3ccccc3C2)C[C@@H](O)C1 ZINC000097743624 395760417 /nfs/dbraw/zinc/76/04/17/395760417.db2.gz SRHIDPVQSDIGNZ-INIZCTEOSA-N 2 2 303.406 0.180 50 0 DCAALP C[N@H+]1CCN(C(=O)C[NH+]2CCc3ccccc3C2)C[C@@H](O)C1 ZINC000097743624 395760419 /nfs/dbraw/zinc/76/04/19/395760419.db2.gz SRHIDPVQSDIGNZ-INIZCTEOSA-N 2 2 303.406 0.180 50 0 DCAALP C[NH+]1CCN(C(=O)C[N@@H+]2CCc3ccccc3C2)C[C@@H](O)C1 ZINC000097743624 395760420 /nfs/dbraw/zinc/76/04/20/395760420.db2.gz SRHIDPVQSDIGNZ-INIZCTEOSA-N 2 2 303.406 0.180 50 0 DCAALP C[NH+]1CCN(C(=O)C[N@H+]2CCc3ccccc3C2)C[C@@H](O)C1 ZINC000097743624 395760423 /nfs/dbraw/zinc/76/04/23/395760423.db2.gz SRHIDPVQSDIGNZ-INIZCTEOSA-N 2 2 303.406 0.180 50 0 DCAALP COCC[NH+]1CCN(c2cc(C3CC(O)C3)[nH+]c(N)n2)CC1 ZINC000220737102 395849355 /nfs/dbraw/zinc/84/93/55/395849355.db2.gz RKUOMYDRDMIHJB-UHFFFAOYSA-N 2 2 307.398 0.066 50 0 DCAALP Cc1[nH]c2c([nH+]1)CC[C@H](C(=O)NCCC[NH+]1CCOCC1)C2 ZINC000225516645 395861339 /nfs/dbraw/zinc/86/13/39/395861339.db2.gz ROJNWNDJQTUPNM-ZDUSSCGKSA-N 2 2 306.410 0.662 50 0 DCAALP Cc1[nH]c2c([nH+]1)C[C@@H](C(=O)NCCC[NH+]1CCOCC1)CC2 ZINC000225516645 395861343 /nfs/dbraw/zinc/86/13/43/395861343.db2.gz ROJNWNDJQTUPNM-ZDUSSCGKSA-N 2 2 306.410 0.662 50 0 DCAALP COCCn1c[nH+]cc1CNc1cc([C@H]2C[C@@H](O)C2)[nH+]c(N)n1 ZINC000244899616 395926311 /nfs/dbraw/zinc/92/63/11/395926311.db2.gz ZMWFYGWXBHZGAY-KLPPZKSPSA-N 2 2 318.381 0.752 50 0 DCAALP C[NH+]1CCC([N@@H+]2CC[C@@H](n3c(=O)[nH]c4cncnc43)C2)CC1 ZINC000065256792 395991665 /nfs/dbraw/zinc/99/16/65/395991665.db2.gz XRIAHRSHZMBDJX-GFCCVEGCSA-N 2 2 302.382 0.461 50 0 DCAALP C[NH+]1CCC([N@H+]2CC[C@@H](n3c(=O)[nH]c4cncnc43)C2)CC1 ZINC000065256792 395991668 /nfs/dbraw/zinc/99/16/68/395991668.db2.gz XRIAHRSHZMBDJX-GFCCVEGCSA-N 2 2 302.382 0.461 50 0 DCAALP CC(C)NC(=O)NCC[C@@H]1C[N@@H+](C2CC[NH+](C)CC2)CCO1 ZINC000067514476 396027863 /nfs/dbraw/zinc/02/78/63/396027863.db2.gz MOFLQANCKXYIOM-OAHLLOKOSA-N 2 2 312.458 0.879 50 0 DCAALP CC(C)NC(=O)NCC[C@@H]1C[N@H+](C2CC[NH+](C)CC2)CCO1 ZINC000067514476 396027865 /nfs/dbraw/zinc/02/78/65/396027865.db2.gz MOFLQANCKXYIOM-OAHLLOKOSA-N 2 2 312.458 0.879 50 0 DCAALP C[NH2+]CC[NH2+]C[C@]1(O)CCCN(Cc2cccc(OC)c2)C1=O ZINC000067921244 396038562 /nfs/dbraw/zinc/03/85/62/396038562.db2.gz JVDPPDFWOPXAQT-QGZVFWFLSA-N 2 2 321.421 0.358 50 0 DCAALP Cc1cc(N2CC[NH+](CC(=O)NC[C@@H]3CCCO3)CC2)cc[nH+]1 ZINC000252496804 396021815 /nfs/dbraw/zinc/02/18/15/396021815.db2.gz PSCQBMVEKZJEGT-INIZCTEOSA-N 2 2 318.421 0.807 50 0 DCAALP CCc1[nH+]c2ccccc2n1CC(=O)NC[C@H]1C[NH2+]C[C@H]1O ZINC000262327690 396124569 /nfs/dbraw/zinc/12/45/69/396124569.db2.gz RXUQMAOERINTAX-BXUZGUMPSA-N 2 2 302.378 0.295 50 0 DCAALP Cc1cc(N(C)C)nc(N2CCN(Cc3[nH+]ccn3C)CC2)[nH+]1 ZINC000069444473 396078771 /nfs/dbraw/zinc/07/87/71/396078771.db2.gz LPEVMXCCHSNEMH-UHFFFAOYSA-N 2 2 315.425 0.907 50 0 DCAALP C[C@@H]1C[NH+]=C(N2CC[NH+](C[C@H](O)Cn3cccn3)CC2)S1 ZINC000079497136 396265978 /nfs/dbraw/zinc/26/59/78/396265978.db2.gz HDPNWYWAENKUIG-OLZOCXBDSA-N 2 2 309.439 0.353 50 0 DCAALP CO[C@H]1C[N@@H+](C(C)C)C[C@@H]1NC(=O)N(C)Cc1[nH]cc(C)[nH+]1 ZINC000584895846 396635062 /nfs/dbraw/zinc/63/50/62/396635062.db2.gz VFFXPIRLOLHGOU-STQMWFEESA-N 2 2 309.414 0.967 50 0 DCAALP CO[C@H]1C[N@H+](C(C)C)C[C@@H]1NC(=O)N(C)Cc1[nH]cc(C)[nH+]1 ZINC000584895846 396635063 /nfs/dbraw/zinc/63/50/63/396635063.db2.gz VFFXPIRLOLHGOU-STQMWFEESA-N 2 2 309.414 0.967 50 0 DCAALP Cn1cc(CCNC(=O)[C@@H]2CCC[N@@H+]2C2CC[NH+](C)CC2)cn1 ZINC000299756290 396713789 /nfs/dbraw/zinc/71/37/89/396713789.db2.gz KYZDEXVUDWNJNS-INIZCTEOSA-N 2 2 319.453 0.637 50 0 DCAALP Cn1cc(CCNC(=O)[C@@H]2CCC[N@H+]2C2CC[NH+](C)CC2)cn1 ZINC000299756290 396713790 /nfs/dbraw/zinc/71/37/90/396713790.db2.gz KYZDEXVUDWNJNS-INIZCTEOSA-N 2 2 319.453 0.637 50 0 DCAALP O=C(Cn1cc[nH+]c1)N1C[C@H]2CC[C@@H]1C[N@@H+](C1CCOCC1)C2 ZINC000095371109 415555669 /nfs/dbraw/zinc/55/56/69/415555669.db2.gz LZBCAFRHCPXFFR-GOEBONIOSA-N 2 2 318.421 0.985 50 0 DCAALP O=C(Cn1cc[nH+]c1)N1C[C@H]2CC[C@@H]1C[N@H+](C1CCOCC1)C2 ZINC000095371109 415555677 /nfs/dbraw/zinc/55/56/77/415555677.db2.gz LZBCAFRHCPXFFR-GOEBONIOSA-N 2 2 318.421 0.985 50 0 DCAALP COCC[NH+]1CCN(c2cc([C@@H]3CCOC3)[nH+]c(N)n2)CC1 ZINC000426551396 416773867 /nfs/dbraw/zinc/77/38/67/416773867.db2.gz XFQDEXWNWRITMN-GFCCVEGCSA-N 2 2 307.398 0.331 50 0 DCAALP OC1C[NH+](Cc2ccc(OCCC[NH+]3CCOCC3)cc2)C1 ZINC000216058907 545939545 /nfs/dbraw/zinc/93/95/45/545939545.db2.gz OJNRWZQAKFLLBJ-UHFFFAOYSA-N 2 2 306.406 0.964 50 0 DCAALP CC(=O)NCc1cc2n(n1)CC[N@@H+](CCc1[nH+]ccn1C)C2 ZINC000426412164 661578781 /nfs/dbraw/zinc/57/87/81/661578781.db2.gz GANPDCBOJOIAGX-UHFFFAOYSA-N 2 2 302.382 0.311 50 0 DCAALP CC(=O)NCc1cc2n(n1)CC[N@H+](CCc1[nH+]ccn1C)C2 ZINC000426412164 661578783 /nfs/dbraw/zinc/57/87/83/661578783.db2.gz GANPDCBOJOIAGX-UHFFFAOYSA-N 2 2 302.382 0.311 50 0 DCAALP Cc1cc(CNC(=O)[C@@H]2CCC[N@H+](CC(N)=O)C2)cc(C)[nH+]1 ZINC000952964751 685597942 /nfs/dbraw/zinc/59/79/42/685597942.db2.gz QFYPUTWKZLCARA-CQSZACIVSA-N 2 2 304.394 0.512 50 0 DCAALP Cc1cc(CNC(=O)[C@@H]2CCC[N@@H+](CC(N)=O)C2)cc(C)[nH+]1 ZINC000952964751 685597945 /nfs/dbraw/zinc/59/79/45/685597945.db2.gz QFYPUTWKZLCARA-CQSZACIVSA-N 2 2 304.394 0.512 50 0 DCAALP O=C([C@@H]1C[C@@H](O)C[NH2+]1)N1CCC(c2[nH+]ccn2CC2CC2)CC1 ZINC000095505925 185375579 /nfs/dbraw/zinc/37/55/79/185375579.db2.gz PEZZDRAQLMXLPT-CABCVRRESA-N 2 2 318.421 0.722 50 0 DCAALP C[NH+](C)Cc1nnc(C2CCN(C(=O)C[NH3+])CC2)n1C1CC1 ZINC000082107068 192356213 /nfs/dbraw/zinc/35/62/13/192356213.db2.gz PEYONJDHJOUYEY-UHFFFAOYSA-N 2 2 306.414 0.339 50 0 DCAALP O=C1OCCN1C1CC[NH+](Cc2cc3n(n2)CCC[NH2+]C3)CC1 ZINC000072157983 191060403 /nfs/dbraw/zinc/06/04/03/191060403.db2.gz RHFFFCMEXQTXCL-UHFFFAOYSA-N 2 2 319.409 0.793 50 0 DCAALP CC[N@H+](CCO)C[C@@H]1C[NH+](Cc2cccc(C)n2)C[C@@H]1CO ZINC000091468373 193060145 /nfs/dbraw/zinc/06/01/45/193060145.db2.gz MLRFTBADBNLDNY-HZPDHXFCSA-N 2 2 307.438 0.745 50 0 DCAALP CC[N@@H+](CCO)C[C@@H]1C[NH+](Cc2cccc(C)n2)C[C@@H]1CO ZINC000091468373 193060147 /nfs/dbraw/zinc/06/01/47/193060147.db2.gz MLRFTBADBNLDNY-HZPDHXFCSA-N 2 2 307.438 0.745 50 0 DCAALP CC[NH+](CCO)C[C@@H]1C[N@H+](Cc2cccc(C)n2)C[C@@H]1CO ZINC000091468373 193060148 /nfs/dbraw/zinc/06/01/48/193060148.db2.gz MLRFTBADBNLDNY-HZPDHXFCSA-N 2 2 307.438 0.745 50 0 DCAALP CC[NH+](CCO)C[C@@H]1C[N@@H+](Cc2cccc(C)n2)C[C@@H]1CO ZINC000091468373 193060150 /nfs/dbraw/zinc/06/01/50/193060150.db2.gz MLRFTBADBNLDNY-HZPDHXFCSA-N 2 2 307.438 0.745 50 0 DCAALP NC(=O)[C@@H]1CCC[N@H+](CCNC(=O)c2ccc3[nH+]ccn3c2)C1 ZINC000091625194 193080235 /nfs/dbraw/zinc/08/02/35/193080235.db2.gz TUWOMXHNSBPIKW-GFCCVEGCSA-N 2 2 315.377 0.261 50 0 DCAALP NC(=O)[C@@H]1CCC[N@@H+](CCNC(=O)c2ccc3[nH+]ccn3c2)C1 ZINC000091625194 193080237 /nfs/dbraw/zinc/08/02/37/193080237.db2.gz TUWOMXHNSBPIKW-GFCCVEGCSA-N 2 2 315.377 0.261 50 0 DCAALP Cc1nc(N2CCN(CC[NH+](C)C)CC2)cc(C2CC(O)C2)[nH+]1 ZINC000222432075 395852568 /nfs/dbraw/zinc/85/25/68/395852568.db2.gz RBKGNWVXMHOHCG-UHFFFAOYSA-N 2 2 319.453 0.707 50 0 DCAALP C[NH+]1CCC([N@@H+]2CC[C@H](n3c(=O)[nH]c4cncnc43)C2)CC1 ZINC000065256791 395991621 /nfs/dbraw/zinc/99/16/21/395991621.db2.gz XRIAHRSHZMBDJX-LBPRGKRZSA-N 2 2 302.382 0.461 50 0 DCAALP C[NH+]1CCC([N@H+]2CC[C@H](n3c(=O)[nH]c4cncnc43)C2)CC1 ZINC000065256791 395991623 /nfs/dbraw/zinc/99/16/23/395991623.db2.gz XRIAHRSHZMBDJX-LBPRGKRZSA-N 2 2 302.382 0.461 50 0 DCAALP C[NH+]1CCC([NH+]2CCN(c3cc(C(N)=O)ccn3)CC2)CC1 ZINC000065404196 395993332 /nfs/dbraw/zinc/99/33/32/395993332.db2.gz TUCSGGSJSJUPCI-UHFFFAOYSA-N 2 2 303.410 0.397 50 0 DCAALP COc1ccc(CC(=O)N[C@@H]2C[N@H+](C)C[C@H]2C[NH+](C)C)cc1 ZINC000169790609 396093433 /nfs/dbraw/zinc/09/34/33/396093433.db2.gz UIBHRHOBANMINZ-GDBMZVCRSA-N 2 2 305.422 0.846 50 0 DCAALP COc1ccc(CC(=O)N[C@@H]2C[N@@H+](C)C[C@H]2C[NH+](C)C)cc1 ZINC000169790609 396093435 /nfs/dbraw/zinc/09/34/35/396093435.db2.gz UIBHRHOBANMINZ-GDBMZVCRSA-N 2 2 305.422 0.846 50 0 DCAALP Cn1cc[nH+]c1CN1CC[NH+](CCCN2CCCC2=O)CC1 ZINC000069455787 396079757 /nfs/dbraw/zinc/07/97/57/396079757.db2.gz FYDNJJPLYARKSX-UHFFFAOYSA-N 2 2 305.426 0.550 50 0 DCAALP Cn1cc[nH+]c1CN1CCCN(C(=O)[C@H]2CCC[N@@H+]2C)CC1 ZINC000078777050 396253376 /nfs/dbraw/zinc/25/33/76/396253376.db2.gz DNJTURBQSYAVEM-CQSZACIVSA-N 2 2 305.426 0.549 50 0 DCAALP Cn1cc[nH+]c1CN1CCCN(C(=O)[C@H]2CCC[N@H+]2C)CC1 ZINC000078777050 396253377 /nfs/dbraw/zinc/25/33/77/396253377.db2.gz DNJTURBQSYAVEM-CQSZACIVSA-N 2 2 305.426 0.549 50 0 DCAALP Cc1nn(CCO)cc1C[N@@H+]1CC[C@](O)(C[NH+]2CCCCC2)C1 ZINC000077406180 396221580 /nfs/dbraw/zinc/22/15/80/396221580.db2.gz TUTGKGLSAFTVOD-KRWDZBQOSA-N 2 2 322.453 0.607 50 0 DCAALP Cc1nn(CCO)cc1C[N@H+]1CC[C@](O)(C[NH+]2CCCCC2)C1 ZINC000077406180 396221583 /nfs/dbraw/zinc/22/15/83/396221583.db2.gz TUTGKGLSAFTVOD-KRWDZBQOSA-N 2 2 322.453 0.607 50 0 DCAALP Cc1cc2[nH+]c(CNC(=O)c3cn(CC[NH3+])nn3)cn2c(C)c1 ZINC000077540809 396225865 /nfs/dbraw/zinc/22/58/65/396225865.db2.gz PFQLYAFKWZRDMP-UHFFFAOYSA-N 2 2 313.365 0.431 50 0 DCAALP CC(C)C[N@@H+]1CCO[C@@H](CNC(=O)NCCn2cc[nH+]c2)C1 ZINC000044966638 415240949 /nfs/dbraw/zinc/24/09/49/415240949.db2.gz NYXKVHZAVJQFGI-AWEZNQCLSA-N 2 2 309.414 0.539 50 0 DCAALP CC(C)C[N@H+]1CCO[C@@H](CNC(=O)NCCn2cc[nH+]c2)C1 ZINC000044966638 415240953 /nfs/dbraw/zinc/24/09/53/415240953.db2.gz NYXKVHZAVJQFGI-AWEZNQCLSA-N 2 2 309.414 0.539 50 0 DCAALP COc1cccc2c1OCCC[N@H+](C[C@@]1(O)C[NH2+]CCOC1)C2 ZINC000077505883 415462841 /nfs/dbraw/zinc/46/28/41/415462841.db2.gz ZGRWFIQWVVGQKU-KRWDZBQOSA-N 2 2 322.405 0.631 50 0 DCAALP COc1cccc2c1OCCC[N@@H+](C[C@@]1(O)C[NH2+]CCOC1)C2 ZINC000077505883 415462846 /nfs/dbraw/zinc/46/28/46/415462846.db2.gz ZGRWFIQWVVGQKU-KRWDZBQOSA-N 2 2 322.405 0.631 50 0 DCAALP Cn1cc[nH+]c1CN(CCO)c1cc([C@@H]2CCOC2)[nH+]c(N)n1 ZINC000299774682 416065876 /nfs/dbraw/zinc/06/58/76/416065876.db2.gz HXMOIOMNFCMBQH-LLVKDONJSA-N 2 2 318.381 0.295 50 0 DCAALP CCn1c(C[N@@H+]2CC[C@H](NC(C)=O)C2)nnc1[C@H]1C[C@H]([NH3+])C1 ZINC000243932496 416330381 /nfs/dbraw/zinc/33/03/81/416330381.db2.gz BWDIKCMBRFLRLB-AVGNSLFASA-N 2 2 306.414 0.213 50 0 DCAALP CCn1c(C[N@H+]2CC[C@H](NC(C)=O)C2)nnc1[C@H]1C[C@H]([NH3+])C1 ZINC000243932496 416330382 /nfs/dbraw/zinc/33/03/82/416330382.db2.gz BWDIKCMBRFLRLB-AVGNSLFASA-N 2 2 306.414 0.213 50 0 DCAALP Cc1nc(N[C@H]2COC[C@@H]2N2CC[NH+](C)CC2)c(C)c(C)[nH+]1 ZINC000534664641 334318263 /nfs/dbraw/zinc/31/82/63/334318263.db2.gz CTXBDIBIOJPEHZ-GJZGRUSLSA-N 2 2 305.426 0.829 50 0 DCAALP CO[C@H]1C[N@@H+](C(C)C)C[C@@H]1NC(=O)C[NH+](C)Cc1ccncc1 ZINC000222339835 545941191 /nfs/dbraw/zinc/94/11/91/545941191.db2.gz ZFKWOHSPPXYJBZ-HOTGVXAUSA-N 2 2 320.437 0.737 50 0 DCAALP CO[C@H]1C[N@H+](C(C)C)C[C@@H]1NC(=O)C[NH+](C)Cc1ccncc1 ZINC000222339835 545941193 /nfs/dbraw/zinc/94/11/93/545941193.db2.gz ZFKWOHSPPXYJBZ-HOTGVXAUSA-N 2 2 320.437 0.737 50 0 DCAALP CO[C@H]1C[NH+](C(C)C)C[C@@H]1NC(=O)C[N@@H+](C)Cc1ccncc1 ZINC000222339835 545941195 /nfs/dbraw/zinc/94/11/95/545941195.db2.gz ZFKWOHSPPXYJBZ-HOTGVXAUSA-N 2 2 320.437 0.737 50 0 DCAALP CN(C)c1nc(N2CC[N@H+](C)[C@@H](CCO)C2)c2c([nH+]1)CCCC2 ZINC000670442949 547092566 /nfs/dbraw/zinc/09/25/66/547092566.db2.gz JTCWJFUEVNVYFI-ZDUSSCGKSA-N 2 2 319.453 0.924 50 0 DCAALP CN(C)c1nc(N2CC[N@@H+](C)[C@@H](CCO)C2)c2c([nH+]1)CCCC2 ZINC000670442949 547092571 /nfs/dbraw/zinc/09/25/71/547092571.db2.gz JTCWJFUEVNVYFI-ZDUSSCGKSA-N 2 2 319.453 0.924 50 0 DCAALP C[NH+](C)[C@H]1[C@@H]2OCC[C@@H]2[C@@H]1NC(=O)C1(Cn2cc[nH+]c2)CC1 ZINC000220340361 669779179 /nfs/dbraw/zinc/77/91/79/669779179.db2.gz PHRNCFUECSWTGX-XJFOESAGSA-N 2 2 304.394 0.497 50 0 DCAALP Nc1[nH+]c(NCCC[N@@H+]2CCCC[C@H]2CO)cc2nncn21 ZINC000828710846 759072416 /nfs/dbraw/zinc/07/24/16/759072416.db2.gz OTMTVEGOCPEQIN-NSHDSACASA-N 2 2 305.386 0.355 50 0 DCAALP Nc1[nH+]c(NCCC[N@H+]2CCCC[C@H]2CO)cc2nncn21 ZINC000828710846 759072421 /nfs/dbraw/zinc/07/24/21/759072421.db2.gz OTMTVEGOCPEQIN-NSHDSACASA-N 2 2 305.386 0.355 50 0 DCAALP NC(=O)Cn1cc[nH+]c1[C@@H]1CCC[N@H+](CCC(=O)NC2CC2)C1 ZINC000095508909 185375833 /nfs/dbraw/zinc/37/58/33/185375833.db2.gz DOLKHUPYOWWVLD-GFCCVEGCSA-N 2 2 319.409 0.217 50 0 DCAALP NC(=O)Cn1cc[nH+]c1[C@@H]1CCC[N@@H+](CCC(=O)NC2CC2)C1 ZINC000095508909 185375834 /nfs/dbraw/zinc/37/58/34/185375834.db2.gz DOLKHUPYOWWVLD-GFCCVEGCSA-N 2 2 319.409 0.217 50 0 DCAALP O=C(NCC[NH+]1CCOCC1)c1cccc([C@H]2CC[NH2+]C2)c1 ZINC000072137301 191046905 /nfs/dbraw/zinc/04/69/05/191046905.db2.gz DIJGIHSPGXQTTC-INIZCTEOSA-N 2 2 303.406 0.826 50 0 DCAALP O=C1OCCN1C1CC[NH+](Cc2cc3n(n2)CC[NH2+]C3)CC1 ZINC000072142081 191049205 /nfs/dbraw/zinc/04/92/05/191049205.db2.gz IUVWFDMRRCEQKM-UHFFFAOYSA-N 2 2 305.382 0.403 50 0 DCAALP C[C@@H](CNc1cc(N2CCC[C@@H]2CO)[nH+]cn1)[NH+]1CCOCC1 ZINC000072276094 191098145 /nfs/dbraw/zinc/09/81/45/191098145.db2.gz WIMCNWSAXYBZTD-UONOGXRCSA-N 2 2 321.425 0.570 50 0 DCAALP Cc1ccc[nH+]c1N1CCN(C(=O)C[C@@H]2COCC[NH2+]2)CC1 ZINC000091693874 193092992 /nfs/dbraw/zinc/09/29/92/193092992.db2.gz IXHKCGFCSOZYSX-CQSZACIVSA-N 2 2 304.394 0.417 50 0 DCAALP [NH3+]CC[NH+]1CCC(c2nnc(Cn3cccn3)n2C2CC2)CC1 ZINC000091908491 193125145 /nfs/dbraw/zinc/12/51/45/193125145.db2.gz CPUHISRCOUOADG-UHFFFAOYSA-N 2 2 315.425 0.996 50 0 DCAALP C[NH+]1CCC([N@@H+]2CCN(Cc3ccon3)C[C@@H]2CCO)CC1 ZINC000023095230 182347000 /nfs/dbraw/zinc/34/70/00/182347000.db2.gz BOJORUFSFGQMCA-INIZCTEOSA-N 2 2 308.426 0.637 50 0 DCAALP C[NH+]1CCC([N@H+]2CCN(Cc3ccon3)C[C@@H]2CCO)CC1 ZINC000023095230 182347002 /nfs/dbraw/zinc/34/70/02/182347002.db2.gz BOJORUFSFGQMCA-INIZCTEOSA-N 2 2 308.426 0.637 50 0 DCAALP CC(C)C[N@@H+]1CCO[C@@H](CNC(=O)N[C@H](C)Cn2cc[nH+]c2)C1 ZINC000106564387 194230593 /nfs/dbraw/zinc/23/05/93/194230593.db2.gz QYKLIZKZMGNNHW-CABCVRRESA-N 2 2 323.441 0.928 50 0 DCAALP CC(C)C[N@H+]1CCO[C@@H](CNC(=O)N[C@H](C)Cn2cc[nH+]c2)C1 ZINC000106564387 194230596 /nfs/dbraw/zinc/23/05/96/194230596.db2.gz QYKLIZKZMGNNHW-CABCVRRESA-N 2 2 323.441 0.928 50 0 DCAALP Cc1nn(CC[N@@H+]2CCC[C@@H](CO)C2)cc1C[NH+]1CCOCC1 ZINC000065507344 184356917 /nfs/dbraw/zinc/35/69/17/184356917.db2.gz XTNFMQKPGDKNLZ-MRXNPFEDSA-N 2 2 322.453 0.728 50 0 DCAALP Cc1nn(CC[N@H+]2CCC[C@@H](CO)C2)cc1C[NH+]1CCOCC1 ZINC000065507344 184356918 /nfs/dbraw/zinc/35/69/18/184356918.db2.gz XTNFMQKPGDKNLZ-MRXNPFEDSA-N 2 2 322.453 0.728 50 0 DCAALP O=C(Cn1ccc([C@@H]2CCC[NH2+]C2)n1)NCCn1cc[nH+]c1 ZINC000426740478 257243319 /nfs/dbraw/zinc/24/33/19/257243319.db2.gz KWFUPMZPQBQFCF-CYBMUJFWSA-N 2 2 302.382 0.363 50 0 DCAALP C[NH+]1CCC([NH+]2CCC(C(=O)NCCc3[nH]cc[nH+]3)CC2)CC1 ZINC000426552085 257246864 /nfs/dbraw/zinc/24/68/64/257246864.db2.gz XCBUTBLLAJWJSQ-UHFFFAOYSA-N 2 2 319.453 0.875 50 0 DCAALP C[NH+]1CCC([NH+]2CCC(C(=O)NCCc3ncc[nH]3)CC2)CC1 ZINC000426552085 257246865 /nfs/dbraw/zinc/24/68/65/257246865.db2.gz XCBUTBLLAJWJSQ-UHFFFAOYSA-N 2 2 319.453 0.875 50 0 DCAALP Cc1[nH+]c[nH]c1CNC(=O)Cn1nccc1[C@@H]1CCC[NH2+]C1 ZINC000426508132 257248553 /nfs/dbraw/zinc/24/85/53/257248553.db2.gz SFYUBIVPTLJBID-GFCCVEGCSA-N 2 2 302.382 0.698 50 0 DCAALP CO[C@H]1C[N@H+](C)C[C@@H]1NC(=O)Cc1c(C)[nH+]c2ccccn21 ZINC000426374410 257252335 /nfs/dbraw/zinc/25/23/35/257252335.db2.gz QTOZMSYLNIILRL-JSGCOSHPSA-N 2 2 302.378 0.630 50 0 DCAALP CO[C@H]1C[N@@H+](C)C[C@@H]1NC(=O)Cc1c(C)[nH+]c2ccccn21 ZINC000426374410 257252337 /nfs/dbraw/zinc/25/23/37/257252337.db2.gz QTOZMSYLNIILRL-JSGCOSHPSA-N 2 2 302.378 0.630 50 0 DCAALP C[C@@H]1COCC[N@@H+]1CCNc1cc(N2CCC[C@H]2CO)[nH+]cn1 ZINC000257365226 257257218 /nfs/dbraw/zinc/25/72/18/257257218.db2.gz SGMXDLWMCRAGGB-KGLIPLIRSA-N 2 2 321.425 0.570 50 0 DCAALP C[C@@H]1COCC[N@H+]1CCNc1cc(N2CCC[C@H]2CO)[nH+]cn1 ZINC000257365226 257257220 /nfs/dbraw/zinc/25/72/20/257257220.db2.gz SGMXDLWMCRAGGB-KGLIPLIRSA-N 2 2 321.425 0.570 50 0 DCAALP CC[N@@H+]1CCC[C@H]1CNC(=O)Cn1nnnc1C[NH+](C)C(C)C ZINC000012458263 395687773 /nfs/dbraw/zinc/68/77/73/395687773.db2.gz GXUJNDIBUPQDQD-ZDUSSCGKSA-N 2 2 323.445 0.114 50 0 DCAALP CC[N@H+]1CCC[C@H]1CNC(=O)Cn1nnnc1C[NH+](C)C(C)C ZINC000012458263 395687774 /nfs/dbraw/zinc/68/77/74/395687774.db2.gz GXUJNDIBUPQDQD-ZDUSSCGKSA-N 2 2 323.445 0.114 50 0 DCAALP CC[NH+]1CCC[C@H]1CNC(=O)Cn1nnnc1C[N@H+](C)C(C)C ZINC000012458263 395687775 /nfs/dbraw/zinc/68/77/75/395687775.db2.gz GXUJNDIBUPQDQD-ZDUSSCGKSA-N 2 2 323.445 0.114 50 0 DCAALP CC[NH+]1CCC[C@H]1CNC(=O)Cn1nnnc1C[N@@H+](C)C(C)C ZINC000012458263 395687776 /nfs/dbraw/zinc/68/77/76/395687776.db2.gz GXUJNDIBUPQDQD-ZDUSSCGKSA-N 2 2 323.445 0.114 50 0 DCAALP Cn1cc[nH+]c1N1CC[NH+](CC(=O)NC2CCCCC2)CC1 ZINC000013694356 395688845 /nfs/dbraw/zinc/68/88/45/395688845.db2.gz GPWSWXBNQUDCNK-UHFFFAOYSA-N 2 2 305.426 0.991 50 0 DCAALP CC(=O)N1CC[N@@H+](C2CC[NH+](Cc3ccco3)CC2)C[C@H](O)C1 ZINC000097634939 395759061 /nfs/dbraw/zinc/75/90/61/395759061.db2.gz FFBIKTUDBPOIDZ-MRXNPFEDSA-N 2 2 321.421 0.769 50 0 DCAALP CC(=O)N1CC[N@H+](C2CC[NH+](Cc3ccco3)CC2)C[C@H](O)C1 ZINC000097634939 395759062 /nfs/dbraw/zinc/75/90/62/395759062.db2.gz FFBIKTUDBPOIDZ-MRXNPFEDSA-N 2 2 321.421 0.769 50 0 DCAALP O=C([C@H]1[C@@H]2C[NH2+]C[C@@H]21)N1CC[NH+](CCOc2ccccc2)CC1 ZINC000102522046 395770536 /nfs/dbraw/zinc/77/05/36/395770536.db2.gz NZESFWOHBLYZCU-FVQHAEBGSA-N 2 2 315.417 0.675 50 0 DCAALP CCCc1nc(CN(CC)C(=O)[C@@H]([NH3+])Cc2c[nH+]c[nH]2)no1 ZINC000063833080 395983415 /nfs/dbraw/zinc/98/34/15/395983415.db2.gz ZMXGPLNJVMEYJI-NSHDSACASA-N 2 2 306.370 0.664 50 0 DCAALP CCOc1ccc(C[N@@H+]2CC[C@@H](NC(=O)C[NH+](C)C)C2)cn1 ZINC000065267465 395992273 /nfs/dbraw/zinc/99/22/73/395992273.db2.gz SFOUONQNWQVGLU-CQSZACIVSA-N 2 2 306.410 0.732 50 0 DCAALP CCOc1ccc(C[N@H+]2CC[C@@H](NC(=O)C[NH+](C)C)C2)cn1 ZINC000065267465 395992276 /nfs/dbraw/zinc/99/22/76/395992276.db2.gz SFOUONQNWQVGLU-CQSZACIVSA-N 2 2 306.410 0.732 50 0 DCAALP C[C@H]1CN(C(=O)C[NH+]2CCN(c3ccccn3)CC2)C[C@H](C)[NH2+]1 ZINC000153972102 396027943 /nfs/dbraw/zinc/02/79/43/396027943.db2.gz JZNRPAMZTBHHMZ-GJZGRUSLSA-N 2 2 317.437 0.412 50 0 DCAALP CCCCc1nc(NCCNC(=O)[C@@H]2C[C@@H]([NH3+])C[NH2+]2)cc(C)[nH+]1 ZINC000067774504 396033522 /nfs/dbraw/zinc/03/35/22/396033522.db2.gz CKOOXTZYDDEUGO-OLZOCXBDSA-N 3 2 320.441 0.345 50 0 DCAALP COC(=O)[C@H]1C[C@@H](O)C[N@@H+]1CCn1c(C)[nH+]c2ccccc21 ZINC000170089390 396094407 /nfs/dbraw/zinc/09/44/07/396094407.db2.gz QSCZAIWNYNDGKZ-IUODEOHRSA-N 2 2 303.362 0.953 50 0 DCAALP COC(=O)[C@H]1C[C@@H](O)C[N@H+]1CCn1c(C)[nH+]c2ccccc21 ZINC000170089390 396094411 /nfs/dbraw/zinc/09/44/11/396094411.db2.gz QSCZAIWNYNDGKZ-IUODEOHRSA-N 2 2 303.362 0.953 50 0 DCAALP CC[C@@H](O)C[NH+]1CCN(C(=O)Cc2cn3ccccc3[nH+]2)CC1 ZINC000071881028 396122567 /nfs/dbraw/zinc/12/25/67/396122567.db2.gz MIPKSWQMQXGNJK-OAHLLOKOSA-N 2 2 316.405 0.792 50 0 DCAALP Cc1[nH+]ccn1CCCC(=O)N1CC[NH+](CC(C)(C)O)CC1 ZINC000071881846 396122786 /nfs/dbraw/zinc/12/27/86/396122786.db2.gz NELHOYXMEYNLJK-UHFFFAOYSA-N 2 2 308.426 0.887 50 0 DCAALP CCn1c(C[NH+](C)C)nnc1C1CCN(C(=O)C(C)(C)[NH3+])CC1 ZINC000077471668 396223821 /nfs/dbraw/zinc/22/38/21/396223821.db2.gz DJHWUQBGSNWYPL-UHFFFAOYSA-N 2 2 322.457 0.803 50 0 DCAALP C[C@H](NC(=O)[C@H]1C[C@H](O)C[NH2+]1)c1cccc(-n2cc[nH+]c2)c1 ZINC000277422291 533737032 /nfs/dbraw/zinc/73/70/32/533737032.db2.gz FYYLMDRMWBETLQ-TUKIKUTGSA-N 2 2 300.362 0.772 50 0 DCAALP CC[N@@H+]1CCC[C@H](C[NH+]2CCN(CCn3cncn3)CC2)C1 ZINC000215962318 545939095 /nfs/dbraw/zinc/93/90/95/545939095.db2.gz LKTJWWGRVQGGKW-INIZCTEOSA-N 2 2 306.458 0.628 50 0 DCAALP CC[N@H+]1CCC[C@H](C[NH+]2CCN(CCn3cncn3)CC2)C1 ZINC000215962318 545939099 /nfs/dbraw/zinc/93/90/99/545939099.db2.gz LKTJWWGRVQGGKW-INIZCTEOSA-N 2 2 306.458 0.628 50 0 DCAALP C[N@H+](CC(=O)N[C@H]1COC[C@@H]1[NH+]1CCCC1)Cc1cccnc1 ZINC000222313372 563724480 /nfs/dbraw/zinc/72/44/80/563724480.db2.gz OGYWCKBNYHOWGV-HOTGVXAUSA-N 2 2 318.421 0.493 50 0 DCAALP C[N@@H+](CC(=O)N[C@H]1COC[C@@H]1[NH+]1CCCC1)Cc1cccnc1 ZINC000222313372 563724485 /nfs/dbraw/zinc/72/44/85/563724485.db2.gz OGYWCKBNYHOWGV-HOTGVXAUSA-N 2 2 318.421 0.493 50 0 DCAALP CCC[C@@H]([NH3+])C(=O)N1CCC[N@H+](CC(=O)N2CCCC2)CC1 ZINC000236916622 202070838 /nfs/dbraw/zinc/07/08/38/202070838.db2.gz VKYBDDONJYZLKR-CQSZACIVSA-N 2 2 310.442 0.271 50 0 DCAALP CCC[C@@H]([NH3+])C(=O)N1CCC[N@@H+](CC(=O)N2CCCC2)CC1 ZINC000236916622 202070842 /nfs/dbraw/zinc/07/08/42/202070842.db2.gz VKYBDDONJYZLKR-CQSZACIVSA-N 2 2 310.442 0.271 50 0 DCAALP CC(C)[C@@H](Cn1cc[nH+]c1)NC(=O)CN1CCC[N@H+](C)CC1 ZINC000065372440 184329706 /nfs/dbraw/zinc/32/97/06/184329706.db2.gz HXYXMUFPPFKAAE-OAHLLOKOSA-N 2 2 307.442 0.661 50 0 DCAALP CC(C)[C@@H](Cn1cc[nH+]c1)NC(=O)CN1CCC[N@@H+](C)CC1 ZINC000065372440 184329707 /nfs/dbraw/zinc/32/97/07/184329707.db2.gz HXYXMUFPPFKAAE-OAHLLOKOSA-N 2 2 307.442 0.661 50 0 DCAALP O=C(Cn1nccc1[C@H]1CCC[NH2+]C1)NCCn1cc[nH+]c1 ZINC000426465128 257250160 /nfs/dbraw/zinc/25/01/60/257250160.db2.gz HYVSMCXFWDDARH-ZDUSSCGKSA-N 2 2 302.382 0.363 50 0 DCAALP C[NH+](C)[C@H](CNC(=O)NCC[NH+]1CCOCC1)c1ccco1 ZINC000047617940 395797770 /nfs/dbraw/zinc/79/77/70/395797770.db2.gz XOPCBTVGJUTPMD-CYBMUJFWSA-N 2 2 310.398 0.514 50 0 DCAALP CC[NH+](CC)CC(=O)N1CC[NH+]([C@H](C)C(=O)N2CCCC2)CC1 ZINC000069529611 396081799 /nfs/dbraw/zinc/08/17/99/396081799.db2.gz YEWHTPBVFSJYFV-OAHLLOKOSA-N 2 2 324.469 0.483 50 0 DCAALP CC[C@H](C)[N@H+](C)CCNc1cc(N2CCN(C)C(=O)C2)[nH+]cn1 ZINC000290628432 396468359 /nfs/dbraw/zinc/46/83/59/396468359.db2.gz MIDUHCYIDHTOSZ-ZDUSSCGKSA-N 2 2 320.441 0.897 50 0 DCAALP CC[C@H](C)[N@@H+](C)CCNc1cc(N2CCN(C)C(=O)C2)[nH+]cn1 ZINC000290628432 396468361 /nfs/dbraw/zinc/46/83/61/396468361.db2.gz MIDUHCYIDHTOSZ-ZDUSSCGKSA-N 2 2 320.441 0.897 50 0 DCAALP C[C@@H](CNC(=O)NC[C@@H](c1ccco1)[NH+](C)C)[NH+]1CCOCC1 ZINC000044949263 415239206 /nfs/dbraw/zinc/23/92/06/415239206.db2.gz PIBVQLIEQPUJRY-KBPBESRZSA-N 2 2 324.425 0.902 50 0 DCAALP CN(Cc1cnn(-c2ccc(F)cc2)c1)C(=O)[C@@H]1C[C@@H]([NH3+])C[NH2+]1 ZINC000067789199 415386093 /nfs/dbraw/zinc/38/60/93/415386093.db2.gz GYOASTMWIHSJMQ-HIFRSBDPSA-N 2 2 317.368 0.659 50 0 DCAALP C[C@H](CNc1cc(N2CCC[C@@H]2CO)[nH+]cn1)[NH+]1CCOCC1 ZINC000072276095 191098868 /nfs/dbraw/zinc/09/88/68/191098868.db2.gz WIMCNWSAXYBZTD-ZIAGYGMSSA-N 2 2 321.425 0.570 50 0 DCAALP O=C(CCc1cc2n(n1)CCC[NH2+]C2)NCCCn1cc[nH+]c1 ZINC000072459045 191172831 /nfs/dbraw/zinc/17/28/31/191172831.db2.gz GNEJFHJAMHNFTF-UHFFFAOYSA-N 2 2 316.409 0.712 50 0 DCAALP Nc1nc(NCCc2cn3cccnc3n2)cc([C@H]2C[C@@H]([NH3+])C2)[nH+]1 ZINC000244840358 202503638 /nfs/dbraw/zinc/50/36/38/202503638.db2.gz ULMAXUYHFQOKLP-PHIMTYICSA-N 2 2 324.392 0.961 50 0 DCAALP Cn1cc[nH+]c1CN1C[C@H](CO)[C@H](C[NH+]2CCC(CO)CC2)C1 ZINC000091460334 193059591 /nfs/dbraw/zinc/05/95/91/193059591.db2.gz KJCQDYNWOUENLG-HZPDHXFCSA-N 2 2 322.453 0.165 50 0 DCAALP Cc1noc(C)c1C[NH+]1CCN(C(=O)[C@@]2(C)CC[NH2+]C2)CC1 ZINC000237606605 257238937 /nfs/dbraw/zinc/23/89/37/257238937.db2.gz IKCBNMPTYBNXLE-INIZCTEOSA-N 2 2 306.410 0.935 50 0 DCAALP O=C(NCc1[nH]cc[nH+]1)N1CC[N@H+](CC2CC2)[C@H](CCO)C1 ZINC000426420133 257250851 /nfs/dbraw/zinc/25/08/51/257250851.db2.gz NEGZFJGXLVUWKG-CYBMUJFWSA-N 2 2 307.398 0.398 50 0 DCAALP O=C(NCc1[nH]cc[nH+]1)N1CC[N@@H+](CC2CC2)[C@H](CCO)C1 ZINC000426420133 257250853 /nfs/dbraw/zinc/25/08/53/257250853.db2.gz NEGZFJGXLVUWKG-CYBMUJFWSA-N 2 2 307.398 0.398 50 0 DCAALP O=C(Cc1c[nH+]c[nH]1)N1CCN(c2cc[nH+]cc2)C[C@H](O)C1 ZINC000097805645 395760757 /nfs/dbraw/zinc/76/07/57/395760757.db2.gz SMTINWJHFWQWLO-AWEZNQCLSA-N 2 2 301.350 0.057 50 0 DCAALP Cc1[nH]c2c([nH+]1)CC[C@@H](C(=O)NCCC[NH+]1CCOCC1)C2 ZINC000225516607 395861410 /nfs/dbraw/zinc/86/14/10/395861410.db2.gz ROJNWNDJQTUPNM-CYBMUJFWSA-N 2 2 306.410 0.662 50 0 DCAALP Cc1[nH]c2c([nH+]1)C[C@H](C(=O)NCCC[NH+]1CCOCC1)CC2 ZINC000225516607 395861412 /nfs/dbraw/zinc/86/14/12/395861412.db2.gz ROJNWNDJQTUPNM-CYBMUJFWSA-N 2 2 306.410 0.662 50 0 DCAALP CN(C)C(=O)N1CCN(c2cc(C3CC([NH3+])C3)[nH+]c(N)n2)CC1 ZINC000223379040 395855158 /nfs/dbraw/zinc/85/51/58/395855158.db2.gz CUWKJJHEPPSICT-UHFFFAOYSA-N 2 2 319.413 0.067 50 0 DCAALP C[C@H]1C[NH2+]CCN1C(=O)[C@@H]1C[N@H+](Cc2ccccc2)CCO1 ZINC000126118641 395909930 /nfs/dbraw/zinc/90/99/30/395909930.db2.gz OVJXTSDOCDBLOL-HOCLYGCPSA-N 2 2 303.406 0.708 50 0 DCAALP C[C@H]1C[NH2+]CCN1C(=O)[C@@H]1C[N@@H+](Cc2ccccc2)CCO1 ZINC000126118641 395909932 /nfs/dbraw/zinc/90/99/32/395909932.db2.gz OVJXTSDOCDBLOL-HOCLYGCPSA-N 2 2 303.406 0.708 50 0 DCAALP Cc1nc(CCNc2cc([C@H]3C[C@@H]([NH3+])C3)[nH+]c(N)n2)cc(=O)[nH]1 ZINC000252540168 396023150 /nfs/dbraw/zinc/02/31/50/396023150.db2.gz OUNJNFVIWCLJLG-AOOOYVTPSA-N 2 2 315.381 0.722 50 0 DCAALP CC(C)[N@@H+]1CCNC(=O)[C@H]1CC(=O)Nc1c[nH+]c2n1CCCC2 ZINC000067771224 396033415 /nfs/dbraw/zinc/03/34/15/396033415.db2.gz IBXROHTZWKAFCD-GFCCVEGCSA-N 2 2 319.409 0.757 50 0 DCAALP CC(C)[N@H+]1CCNC(=O)[C@H]1CC(=O)Nc1c[nH+]c2n1CCCC2 ZINC000067771224 396033417 /nfs/dbraw/zinc/03/34/17/396033417.db2.gz IBXROHTZWKAFCD-GFCCVEGCSA-N 2 2 319.409 0.757 50 0 DCAALP CC(C)NC(=O)C[NH+](C)CC(C)C[N@@H+](C)CC(=O)NC(C)C ZINC000069658527 396086268 /nfs/dbraw/zinc/08/62/68/396086268.db2.gz DXRBBHSTTUSXID-UHFFFAOYSA-N 2 2 314.474 0.535 50 0 DCAALP CC(C)NC(=O)C[NH+](C)CC(C)C[N@H+](C)CC(=O)NC(C)C ZINC000069658527 396086269 /nfs/dbraw/zinc/08/62/69/396086269.db2.gz DXRBBHSTTUSXID-UHFFFAOYSA-N 2 2 314.474 0.535 50 0 DCAALP Cc1ncccc1C[NH2+][C@H]1CC(=O)N(CC[NH+]2CCOCC2)C1 ZINC000178906755 396213972 /nfs/dbraw/zinc/21/39/72/396213972.db2.gz VFTYCZORVSCEDR-INIZCTEOSA-N 2 2 318.421 0.413 50 0 DCAALP COCCCC[NH+]1CCN(C(=O)C[N@@H+]2CCC[C@@H](O)C2)CC1 ZINC000584895875 396634854 /nfs/dbraw/zinc/63/48/54/396634854.db2.gz ATDYNPOGNMDTLM-OAHLLOKOSA-N 2 2 313.442 0.014 50 0 DCAALP COCCCC[NH+]1CCN(C(=O)C[N@H+]2CCC[C@@H](O)C2)CC1 ZINC000584895875 396634858 /nfs/dbraw/zinc/63/48/58/396634858.db2.gz ATDYNPOGNMDTLM-OAHLLOKOSA-N 2 2 313.442 0.014 50 0 DCAALP O=C(NCCc1c[nH+]c[nH]1)[C@@H]1CCC[N@@H+](C2CCOCC2)C1 ZINC000095367320 415552832 /nfs/dbraw/zinc/55/28/32/415552832.db2.gz PVSUKJDJQZILIK-CYBMUJFWSA-N 2 2 306.410 0.959 50 0 DCAALP O=C(NCCc1c[nH+]c[nH]1)[C@@H]1CCC[N@H+](C2CCOCC2)C1 ZINC000095367320 415552839 /nfs/dbraw/zinc/55/28/39/415552839.db2.gz PVSUKJDJQZILIK-CYBMUJFWSA-N 2 2 306.410 0.959 50 0 DCAALP O=C(NCCc1c[nH]c[nH+]1)[C@@H]1CCC[N@@H+](C2CCOCC2)C1 ZINC000095367320 415552846 /nfs/dbraw/zinc/55/28/46/415552846.db2.gz PVSUKJDJQZILIK-CYBMUJFWSA-N 2 2 306.410 0.959 50 0 DCAALP O=C(NCCc1c[nH]c[nH+]1)[C@@H]1CCC[N@H+](C2CCOCC2)C1 ZINC000095367320 415552853 /nfs/dbraw/zinc/55/28/53/415552853.db2.gz PVSUKJDJQZILIK-CYBMUJFWSA-N 2 2 306.410 0.959 50 0 DCAALP CNc1cc([C@H]2C[C@@H](Nc3cc(OC)[nH+]c(N)n3)C2)[nH+]c(N)n1 ZINC000240517109 416330035 /nfs/dbraw/zinc/33/00/35/416330035.db2.gz NVEJUMHNADVZJB-OCAPTIKFSA-N 2 2 316.369 0.839 50 0 DCAALP CNc1cc([C@H]2C[C@@H](Nc3cc(OC)nc(N)[nH+]3)C2)[nH+]c(N)n1 ZINC000240517109 416330036 /nfs/dbraw/zinc/33/00/36/416330036.db2.gz NVEJUMHNADVZJB-OCAPTIKFSA-N 2 2 316.369 0.839 50 0 DCAALP Cc1[nH+]ccn1CCC[N@H+]1CCc2c(c(C(N)=O)nn2C)C1 ZINC000252480658 660648045 /nfs/dbraw/zinc/64/80/45/660648045.db2.gz CBWQGKHZXCDZLA-UHFFFAOYSA-N 2 2 302.382 0.472 50 0 DCAALP Cc1[nH+]ccn1CCC[N@@H+]1CCc2c(c(C(N)=O)nn2C)C1 ZINC000252480658 660648047 /nfs/dbraw/zinc/64/80/47/660648047.db2.gz CBWQGKHZXCDZLA-UHFFFAOYSA-N 2 2 302.382 0.472 50 0 DCAALP COc1cc(N2CCC([N@@H+]3CCC[C@H](O)C3)CC2)nc(N)[nH+]1 ZINC000095531596 685111882 /nfs/dbraw/zinc/11/18/82/685111882.db2.gz HUIPANCJLQAZPE-LBPRGKRZSA-N 2 2 307.398 0.493 50 0 DCAALP COc1cc(N2CCC([N@H+]3CCC[C@H](O)C3)CC2)nc(N)[nH+]1 ZINC000095531596 685111884 /nfs/dbraw/zinc/11/18/84/685111884.db2.gz HUIPANCJLQAZPE-LBPRGKRZSA-N 2 2 307.398 0.493 50 0 DCAALP CC[C@H]1CN(C(=O)CCn2cc[nH+]c2)C[C@H]1[NH+]1CCOCC1 ZINC000089948588 185270912 /nfs/dbraw/zinc/27/09/12/185270912.db2.gz AHXRKISDTYXSJJ-LSDHHAIUSA-N 2 2 306.410 0.842 50 0 DCAALP Cc1cc(C)n([C@H](C)CNC(=O)C[N@H+](C)C2CC[NH2+]CC2)n1 ZINC000216482649 257273617 /nfs/dbraw/zinc/27/36/17/257273617.db2.gz OREJMRKEDIYLJT-CQSZACIVSA-N 2 2 307.442 0.861 50 0 DCAALP Cc1cc(C)n([C@H](C)CNC(=O)C[N@@H+](C)C2CC[NH2+]CC2)n1 ZINC000216482649 257273619 /nfs/dbraw/zinc/27/36/19/257273619.db2.gz OREJMRKEDIYLJT-CQSZACIVSA-N 2 2 307.442 0.861 50 0 DCAALP O=C(Cn1ccc([C@@H]2CCC[NH2+]C2)n1)NCCc1c[nH+]c[nH]1 ZINC000426723914 257243820 /nfs/dbraw/zinc/24/38/20/257243820.db2.gz PJKWQSLKMBNSPA-GFCCVEGCSA-N 2 2 302.382 0.432 50 0 DCAALP O=C(Cn1ccc([C@@H]2CCC[NH2+]C2)n1)NCCc1c[nH]c[nH+]1 ZINC000426723914 257243822 /nfs/dbraw/zinc/24/38/22/257243822.db2.gz PJKWQSLKMBNSPA-GFCCVEGCSA-N 2 2 302.382 0.432 50 0 DCAALP O=C(C[N@@H+]1CC[C@H](CNc2cccc[nH+]2)C1)N1CCOCC1 ZINC000097200508 395755749 /nfs/dbraw/zinc/75/57/49/395755749.db2.gz BJADGBSGVRKENR-CQSZACIVSA-N 2 2 304.394 0.674 50 0 DCAALP O=C(C[N@H+]1CC[C@H](CNc2cccc[nH+]2)C1)N1CCOCC1 ZINC000097200508 395755751 /nfs/dbraw/zinc/75/57/51/395755751.db2.gz BJADGBSGVRKENR-CQSZACIVSA-N 2 2 304.394 0.674 50 0 DCAALP C[C@H](CNC(=O)N1CC[C@H](C[NH+](C)C)C1)[N@@H+]1CCOC[C@@H]1C ZINC000195570424 395832284 /nfs/dbraw/zinc/83/22/84/395832284.db2.gz HNWKSRUFXALGBP-QLFBSQMISA-N 2 2 312.458 0.689 50 0 DCAALP C[C@H](CNC(=O)N1CC[C@H](C[NH+](C)C)C1)[N@H+]1CCOC[C@@H]1C ZINC000195570424 395832287 /nfs/dbraw/zinc/83/22/87/395832287.db2.gz HNWKSRUFXALGBP-QLFBSQMISA-N 2 2 312.458 0.689 50 0 DCAALP C[C@H](CCn1cccn1)NC(=O)C[N@H+](C)C1CC[NH+](C)CC1 ZINC000219164486 395844710 /nfs/dbraw/zinc/84/47/10/395844710.db2.gz JJJAQZIOVDUUIL-CQSZACIVSA-N 2 2 307.442 0.804 50 0 DCAALP C[C@H](CCn1cccn1)NC(=O)C[N@@H+](C)C1CC[NH+](C)CC1 ZINC000219164486 395844713 /nfs/dbraw/zinc/84/47/13/395844713.db2.gz JJJAQZIOVDUUIL-CQSZACIVSA-N 2 2 307.442 0.804 50 0 DCAALP C[C@@H](O)C[NH+]1CCC(C[N@H+](C)Cc2nnnn2C2CC2)CC1 ZINC000069658996 396085823 /nfs/dbraw/zinc/08/58/23/396085823.db2.gz XNLYFDYRCDQQBM-GFCCVEGCSA-N 2 2 308.430 0.533 50 0 DCAALP C[C@@H](O)C[NH+]1CCC(C[N@@H+](C)Cc2nnnn2C2CC2)CC1 ZINC000069658996 396085825 /nfs/dbraw/zinc/08/58/25/396085825.db2.gz XNLYFDYRCDQQBM-GFCCVEGCSA-N 2 2 308.430 0.533 50 0 DCAALP CCCC[NH+](CC(N)=O)CC(C)C[N@@H+](CCCC)CC(N)=O ZINC000069815720 396090830 /nfs/dbraw/zinc/09/08/30/396090830.db2.gz UAXLAPRRFSMRMP-UHFFFAOYSA-N 2 2 314.474 0.797 50 0 DCAALP CCCC[NH+](CC(N)=O)CC(C)C[N@H+](CCCC)CC(N)=O ZINC000069815720 396090835 /nfs/dbraw/zinc/09/08/35/396090835.db2.gz UAXLAPRRFSMRMP-UHFFFAOYSA-N 2 2 314.474 0.797 50 0 DCAALP O=C(C[N@H+]1CCC[C@@H](O)C1)N1CCN(c2cccc[nH+]2)CC1 ZINC000071874806 396120400 /nfs/dbraw/zinc/12/04/00/396120400.db2.gz JULSMHNYYGPZJM-CQSZACIVSA-N 2 2 304.394 0.187 50 0 DCAALP O=C(C[N@@H+]1CCC[C@@H](O)C1)N1CCN(c2cccc[nH+]2)CC1 ZINC000071874806 396120404 /nfs/dbraw/zinc/12/04/04/396120404.db2.gz JULSMHNYYGPZJM-CQSZACIVSA-N 2 2 304.394 0.187 50 0 DCAALP [NH3+]CCn1cc(C(=O)N2CCC(Oc3cc[nH+]cc3)CC2)nn1 ZINC000077321091 396218411 /nfs/dbraw/zinc/21/84/11/396218411.db2.gz CEQVZEAELXXNFG-UHFFFAOYSA-N 2 2 316.365 0.315 50 0 DCAALP C[C@@H]1C[N@@H+](CCNC(=O)NCCNc2cccc[nH+]2)C[C@H](C)O1 ZINC000047500800 415269392 /nfs/dbraw/zinc/26/93/92/415269392.db2.gz ZSHFACDTXRQOKJ-OKILXGFUSA-N 2 2 321.425 0.902 50 0 DCAALP C[C@@H]1C[N@H+](CCNC(=O)NCCNc2cccc[nH+]2)C[C@H](C)O1 ZINC000047500800 415269401 /nfs/dbraw/zinc/26/94/01/415269401.db2.gz ZSHFACDTXRQOKJ-OKILXGFUSA-N 2 2 321.425 0.902 50 0 DCAALP C[C@H](O)C[NH+]1CCN(C(=O)c2ccc(-n3cc[nH+]c3)nc2)CC1 ZINC000075602897 415446800 /nfs/dbraw/zinc/44/68/00/415446800.db2.gz SITIEBBGDQFBMC-ZDUSSCGKSA-N 2 2 315.377 0.406 50 0 DCAALP COCc1nc(NCC[NH+]2CCOCC2)cc([C@H]2C[C@@H]([NH3+])C2)n1 ZINC000244716111 416330654 /nfs/dbraw/zinc/33/06/54/416330654.db2.gz LIPKYNODIAXEQV-BETUJISGSA-N 2 2 321.425 0.572 50 0 DCAALP CCC[C@H]([NH3+])C(=O)N1CCC[N@H+](CC(=O)N2CCCC2)CC1 ZINC000236816818 276284978 /nfs/dbraw/zinc/28/49/78/276284978.db2.gz VKYBDDONJYZLKR-AWEZNQCLSA-N 2 2 310.442 0.271 50 0 DCAALP CCC[C@H]([NH3+])C(=O)N1CCC[N@@H+](CC(=O)N2CCCC2)CC1 ZINC000236816818 276284980 /nfs/dbraw/zinc/28/49/80/276284980.db2.gz VKYBDDONJYZLKR-AWEZNQCLSA-N 2 2 310.442 0.271 50 0 DCAALP Cc1nc(N2CC[N@H+](C)[C@]3(C2)CCC(=O)N(C)CC3)cc[nH+]1 ZINC000230199254 279164836 /nfs/dbraw/zinc/16/48/36/279164836.db2.gz ULXNRXBSWALTNZ-MRXNPFEDSA-N 2 2 303.410 0.918 50 0 DCAALP Cc1nc(N2CC[N@@H+](C)[C@]3(C2)CCC(=O)N(C)CC3)cc[nH+]1 ZINC000230199254 279164837 /nfs/dbraw/zinc/16/48/37/279164837.db2.gz ULXNRXBSWALTNZ-MRXNPFEDSA-N 2 2 303.410 0.918 50 0 DCAALP O=c1ccc(-c2ccccc2)nn1CC[NH2+]C[C@@]1(O)CC[NH2+]C1 ZINC000072423998 658696063 /nfs/dbraw/zinc/69/60/63/658696063.db2.gz MMCUKJXABFMVKV-QGZVFWFLSA-N 2 2 314.389 0.224 50 0 DCAALP Cc1cc(C)c(CNC(=O)[C@H]2CC(=O)N(CC[NH+](C)C)C2)c[nH+]1 ZINC000095519131 185377063 /nfs/dbraw/zinc/37/70/63/185377063.db2.gz PDUDFRHLTHDKFL-AWEZNQCLSA-N 2 2 318.421 0.725 50 0 DCAALP C[C@H](NC(=O)[C@@H]1C[C@@H](O)C[NH2+]1)c1cccc(-n2cc[nH+]c2)c1 ZINC000237464540 186293538 /nfs/dbraw/zinc/29/35/38/186293538.db2.gz FYYLMDRMWBETLQ-GLQYFDAESA-N 2 2 300.362 0.772 50 0 DCAALP O=S(=O)(CC[NH2+]C[C@@]1(O)CCC[NH2+]C1)c1ccc(F)cc1 ZINC000072426769 191161976 /nfs/dbraw/zinc/16/19/76/191161976.db2.gz NGRJSHGQZSUUBC-CQSZACIVSA-N 2 2 316.398 0.304 50 0 DCAALP CC[N@@H+]1CCO[C@@H](C(=O)Nc2ccc(-n3cc[nH+]c3)nc2)C1 ZINC000081247016 192239910 /nfs/dbraw/zinc/23/99/10/192239910.db2.gz TYJLAKSZTWWUBW-CYBMUJFWSA-N 2 2 301.350 0.927 50 0 DCAALP CC[N@H+]1CCO[C@@H](C(=O)Nc2ccc(-n3cc[nH+]c3)nc2)C1 ZINC000081247016 192239913 /nfs/dbraw/zinc/23/99/13/192239913.db2.gz TYJLAKSZTWWUBW-CYBMUJFWSA-N 2 2 301.350 0.927 50 0 DCAALP C[NH+]1CCN(c2cc(N3CC(C)(C)[C@@](C)(O)C3)[nH+]c(N)n2)CC1 ZINC000091326240 193040911 /nfs/dbraw/zinc/04/09/11/193040911.db2.gz CSIUNDZPRWHVTO-INIZCTEOSA-N 2 2 320.441 0.408 50 0 DCAALP CC(C)Nc1cc(N2C[C@H](CO)[C@H](C[N@H+](C)CCO)C2)nc[nH+]1 ZINC000091574436 193074799 /nfs/dbraw/zinc/07/47/99/193074799.db2.gz UJDLQLSAIPHAMB-ZIAGYGMSSA-N 2 2 323.441 0.266 50 0 DCAALP CC(C)Nc1cc(N2C[C@H](CO)[C@H](C[N@@H+](C)CCO)C2)nc[nH+]1 ZINC000091574436 193074801 /nfs/dbraw/zinc/07/48/01/193074801.db2.gz UJDLQLSAIPHAMB-ZIAGYGMSSA-N 2 2 323.441 0.266 50 0 DCAALP CC(C)Nc1cc(N2C[C@H](CO)[C@H](C[N@H+](C)CCO)C2)[nH+]cn1 ZINC000091574436 193074802 /nfs/dbraw/zinc/07/48/02/193074802.db2.gz UJDLQLSAIPHAMB-ZIAGYGMSSA-N 2 2 323.441 0.266 50 0 DCAALP CC(C)Nc1cc(N2C[C@H](CO)[C@H](C[N@@H+](C)CCO)C2)[nH+]cn1 ZINC000091574436 193074804 /nfs/dbraw/zinc/07/48/04/193074804.db2.gz UJDLQLSAIPHAMB-ZIAGYGMSSA-N 2 2 323.441 0.266 50 0 DCAALP CCN1CC[C@@]2(CN(c3nc(N)cc[nH+]3)CC[N@@H+]2C)CCC1=O ZINC000091624917 193080731 /nfs/dbraw/zinc/08/07/31/193080731.db2.gz DXRULYRMQNGNRM-MRXNPFEDSA-N 2 2 318.425 0.582 50 0 DCAALP CCN1CC[C@@]2(CN(c3nc(N)cc[nH+]3)CC[N@H+]2C)CCC1=O ZINC000091624917 193080733 /nfs/dbraw/zinc/08/07/33/193080733.db2.gz DXRULYRMQNGNRM-MRXNPFEDSA-N 2 2 318.425 0.582 50 0 DCAALP Cc1cc(C[C@@H](C)NC(=O)C[N@H+](C)C2CC[NH+](C)CC2)[nH]n1 ZINC000220582094 395848904 /nfs/dbraw/zinc/84/89/04/395848904.db2.gz BXPZDCFMECBXKU-GFCCVEGCSA-N 2 2 307.442 0.791 50 0 DCAALP Cc1cc(C[C@@H](C)NC(=O)C[N@@H+](C)C2CC[NH+](C)CC2)[nH]n1 ZINC000220582094 395848906 /nfs/dbraw/zinc/84/89/06/395848906.db2.gz BXPZDCFMECBXKU-GFCCVEGCSA-N 2 2 307.442 0.791 50 0 DCAALP C[C@@H](C[NH+]1CCC([N@H+]2CCO[C@@H](C)C2)CC1)C(=O)OCCO ZINC000229852621 395876686 /nfs/dbraw/zinc/87/66/86/395876686.db2.gz VUJICXWPYPGXSV-KBPBESRZSA-N 2 2 314.426 0.343 50 0 DCAALP Cc1noc(C)c1C[NH+]1CCN(C(=O)[C@@H]2CCC[NH2+]C2)CC1 ZINC000165456064 396088156 /nfs/dbraw/zinc/08/81/56/396088156.db2.gz LYUPWVSDWGCXBY-CQSZACIVSA-N 2 2 306.410 0.935 50 0 DCAALP COC(=O)[C@H]1C[C@H](O)C[N@@H+]1CCn1c(C)[nH+]c2ccccc21 ZINC000170089393 396094367 /nfs/dbraw/zinc/09/43/67/396094367.db2.gz QSCZAIWNYNDGKZ-SWLSCSKDSA-N 2 2 303.362 0.953 50 0 DCAALP COC(=O)[C@H]1C[C@H](O)C[N@H+]1CCn1c(C)[nH+]c2ccccc21 ZINC000170089393 396094369 /nfs/dbraw/zinc/09/43/69/396094369.db2.gz QSCZAIWNYNDGKZ-SWLSCSKDSA-N 2 2 303.362 0.953 50 0 DCAALP CC(C)(O)C[NH+]1CCN(C(=O)Cc2cn3ccccc3[nH+]2)CC1 ZINC000069928581 396095226 /nfs/dbraw/zinc/09/52/26/396095226.db2.gz JCQJBYNBTVCIQZ-UHFFFAOYSA-N 2 2 316.405 0.792 50 0 DCAALP C[C@@H]1C[NH+]=C(N2CC[NH+](C[C@@H](O)Cn3cccn3)CC2)S1 ZINC000079497138 396265650 /nfs/dbraw/zinc/26/56/50/396265650.db2.gz HDPNWYWAENKUIG-CHWSQXEVSA-N 2 2 309.439 0.353 50 0 DCAALP COc1c(C)c[nH+]c(CN(C)C(=O)c2cn(CC[NH3+])nn2)c1C ZINC000077301371 396218192 /nfs/dbraw/zinc/21/81/92/396218192.db2.gz BKEGJYFWFPCBBX-UHFFFAOYSA-N 2 2 318.381 0.529 50 0 DCAALP CC(C)C[N@@H+]1CCO[C@H](CNC(=O)NCCn2cc[nH+]c2)C1 ZINC000044966636 415240913 /nfs/dbraw/zinc/24/09/13/415240913.db2.gz NYXKVHZAVJQFGI-CQSZACIVSA-N 2 2 309.414 0.539 50 0 DCAALP CC(C)C[N@H+]1CCO[C@H](CNC(=O)NCCn2cc[nH+]c2)C1 ZINC000044966636 415240920 /nfs/dbraw/zinc/24/09/20/415240920.db2.gz NYXKVHZAVJQFGI-CQSZACIVSA-N 2 2 309.414 0.539 50 0 DCAALP O=C(NCC[NH+]1CCC(CO)CC1)C1(Cn2cc[nH+]c2)CC1 ZINC000299777818 416067791 /nfs/dbraw/zinc/06/77/91/416067791.db2.gz OKICDVXLTMCMPA-UHFFFAOYSA-N 2 2 306.410 0.484 50 0 DCAALP [NH3+][C@@H]1CCN(Cc2ccccc2OCC[NH+]2CCOCC2)C1 ZINC000215052180 416326928 /nfs/dbraw/zinc/32/69/28/416326928.db2.gz BRFRDPZJWVVEJV-MRXNPFEDSA-N 2 2 305.422 0.931 50 0 DCAALP