smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC[NH+]1CCC(NC(=O)CN2CC[NH+](CCO)CC2)CC1 ZINC000022943646 351357623 /nfs/dbraw/zinc/35/76/23/351357623.db2.gz LEUDEHLNQIFHIK-UHFFFAOYSA-N 2 1 298.431 -0.803 50 0 CBAAMP CC1CC[NH+](C[C@H](O)CN2CC[NH+](CCO)CC2)CC1 ZINC000066475421 351599088 /nfs/dbraw/zinc/59/90/88/351599088.db2.gz IKQDDPVHYCKELL-HNNXBMFYSA-N 2 1 285.432 -0.311 50 0 CBAAMP Cc1c[nH+]ccc1N1CC[NH+](C[C@H](O)CO)CC1 ZINC000097716828 351779678 /nfs/dbraw/zinc/77/96/78/351779678.db2.gz MPMCEBCTHOTCRX-LBPRGKRZSA-N 2 1 251.330 -0.135 50 0 CBAAMP Cc1nc[nH]c1CN1CCN[C@@H]2CS(=O)(=O)C[C@@H]21 ZINC000248012468 352350425 /nfs/dbraw/zinc/35/04/25/352350425.db2.gz GKJKIBYCWYDALC-MNOVXSKESA-N 2 1 270.358 -0.711 50 0 CBAAMP Cc1nc[nH]c1CN1CCN[C@H]2CS(=O)(=O)C[C@@H]21 ZINC000248012471 352350702 /nfs/dbraw/zinc/35/07/02/352350702.db2.gz GKJKIBYCWYDALC-QWRGUYRKSA-N 2 1 270.358 -0.711 50 0 CBAAMP [NH3+]C[C@@]1(O)C2CN3CC1(c1ccccc1)C[N@@H+](C2)CC3 ZINC000022457824 372757585 /nfs/dbraw/zinc/75/75/85/372757585.db2.gz NVWYIFXXNZSWJO-UYSNPLJNSA-N 2 1 273.380 -0.125 50 0 CBAAMP CN1CC[NH+](C)CCOCCOCC[N@H+](C)CC1 ZINC000019228133 372758002 /nfs/dbraw/zinc/75/80/02/372758002.db2.gz RIZFIFAJOUNNHG-UHFFFAOYSA-N 2 1 259.394 -0.171 50 0 CBAAMP O[C@@]1(CN2CC[NH+](CCc3ccncc3)CC2)CC[NH2+]C1 ZINC000072430992 176402839 /nfs/dbraw/zinc/40/28/39/176402839.db2.gz WOOUUJFCRQJFQM-INIZCTEOSA-N 2 1 290.411 -0.034 50 0 CBAAMP COCC[N@H+](C)CC(=O)N1C[C@H]2CC[C@@H](C1)[NH2+]C2 ZINC000534674688 328350586 /nfs/dbraw/zinc/35/05/86/328350586.db2.gz WQYRTCNWKWYYAY-RYUDHWBXSA-N 2 1 255.362 -0.225 50 0 CBAAMP COCC[N@@H+](C)CC(=O)N1C[C@H]2CC[C@@H](C1)[NH2+]C2 ZINC000534674688 328350588 /nfs/dbraw/zinc/35/05/88/328350588.db2.gz WQYRTCNWKWYYAY-RYUDHWBXSA-N 2 1 255.362 -0.225 50 0 CBAAMP [NH3+][C@H]1[C@@H]2CC[C@H]1CN(C(=O)C[N@@H+]1CCC[C@H](O)C1)C2 ZINC000534676824 328351989 /nfs/dbraw/zinc/35/19/89/328351989.db2.gz GBZBBFAWIBLHFZ-KZVDOYCCSA-N 2 1 267.373 -0.361 50 0 CBAAMP [NH3+][C@H]1[C@@H]2CC[C@H]1CN(C(=O)C[N@H+]1CCC[C@H](O)C1)C2 ZINC000534676824 328351991 /nfs/dbraw/zinc/35/19/91/328351991.db2.gz GBZBBFAWIBLHFZ-KZVDOYCCSA-N 2 1 267.373 -0.361 50 0 CBAAMP NC(=O)CCNC(=O)[C@@]12C[NH2+]C[C@@H]1C[N@H+](C1CCCC1)C2 ZINC000065454564 790344444 /nfs/dbraw/zinc/34/44/44/790344444.db2.gz UDPFDWPXHMVIFY-IAQYHMDHSA-N 2 1 294.399 -0.558 50 0 CBAAMP CCO[C@H]1C[N@@H+](C)C[C@@H]1NC(=O)CN(C)C1CC[NH2+]CC1 ZINC000823350063 790842926 /nfs/dbraw/zinc/84/29/26/790842926.db2.gz BGFQTQPVTILHEC-KBPBESRZSA-N 2 1 298.431 -0.495 50 0 CBAAMP C[N@H+]1CCCC[C@H]1CC(=O)NCCN1CC[NH2+]CC1 ZINC000827807192 790869615 /nfs/dbraw/zinc/86/96/15/790869615.db2.gz OPRWTMZYPNHBHD-ZDUSSCGKSA-N 2 1 268.405 -0.118 50 0 CBAAMP C[NH+]1CCC2(CC1)NC(=O)C1=C(C[N@@H+](C)CC1)N2 ZINC000020268135 351353787 /nfs/dbraw/zinc/35/37/87/351353787.db2.gz ORSVCYWWCJMIQX-UHFFFAOYSA-N 2 1 250.346 -0.283 50 0 CBAAMP C[N@H+](CCO)CC(=O)N1CCC2(CC[NH2+]CC2)CC1 ZINC000071712154 351644034 /nfs/dbraw/zinc/64/40/34/351644034.db2.gz MVKHUXZXJPIKDY-UHFFFAOYSA-N 2 1 269.389 -0.097 50 0 CBAAMP C[N@@H+](CCO)CC(=O)N1CCC2(CC[NH2+]CC2)CC1 ZINC000071712154 351644037 /nfs/dbraw/zinc/64/40/37/351644037.db2.gz MVKHUXZXJPIKDY-UHFFFAOYSA-N 2 1 269.389 -0.097 50 0 CBAAMP C[N@@H+](CCN1C(=O)CNC1=O)CC1CC[NH+](CCO)CC1 ZINC000075603059 351668516 /nfs/dbraw/zinc/66/85/16/351668516.db2.gz LUHVZJOBHGSOGK-UHFFFAOYSA-N 2 1 298.387 -0.826 50 0 CBAAMP C[C@@H]1C[N@H+](C(C)(C)CNC(=O)[C@@H]2C[C@@H](O)C[NH2+]2)C[C@H](C)O1 ZINC000237655821 352307971 /nfs/dbraw/zinc/30/79/71/352307971.db2.gz QMWHDPZHPWWJMK-XQHKEYJVSA-N 2 1 299.415 -0.287 50 0 CBAAMP C[C@@H]1C[N@@H+](C(C)(C)CNC(=O)[C@@H]2C[C@@H](O)C[NH2+]2)C[C@H](C)O1 ZINC000237655821 352307974 /nfs/dbraw/zinc/30/79/74/352307974.db2.gz QMWHDPZHPWWJMK-XQHKEYJVSA-N 2 1 299.415 -0.287 50 0 CBAAMP C[C@@H]1C[C@H](NC(=O)[C@H]2C[C@H](O)C[NH2+]2)C[N@H+]1C1CC1 ZINC000299741734 352728076 /nfs/dbraw/zinc/72/80/76/352728076.db2.gz AKAPOVFZMYPARN-LLHIFLOGSA-N 2 1 253.346 -0.549 50 0 CBAAMP C[N@@H+]1CCCC[C@H]1CC(=O)N1CC[NH+](CCC(N)=O)CC1 ZINC000584899150 355044470 /nfs/dbraw/zinc/04/44/70/355044470.db2.gz SBTONUINQDPUIY-ZDUSSCGKSA-N 2 1 296.415 -0.120 50 0 CBAAMP C[N@H+]1CCCC[C@H]1CC(=O)N1CC[NH+](CCC(N)=O)CC1 ZINC000584899150 355044476 /nfs/dbraw/zinc/04/44/76/355044476.db2.gz SBTONUINQDPUIY-ZDUSSCGKSA-N 2 1 296.415 -0.120 50 0 CBAAMP Cc1cn(CC[NH2+]Cc2nnc([C@H]3C[C@H]([NH3+])C3)n2C)nn1 ZINC000223665249 220235851 /nfs/dbraw/zinc/23/58/51/220235851.db2.gz FWRDZKIHRLRLSN-PHIMTYICSA-N 2 1 290.375 -0.290 50 0 CBAAMP Cn1ccnc1SCC[NH2+]C[C@@]1(O)C[NH2+]CCOC1 ZINC000077426586 177265706 /nfs/dbraw/zinc/26/57/06/177265706.db2.gz OJJKOYULNDHRJC-LBPRGKRZSA-N 2 1 286.401 -0.547 50 0 CBAAMP Cn1cc(CCC[N@H+](C)C[C@@]2(O)C[NH2+]CCOC2)cn1 ZINC000077421608 327132199 /nfs/dbraw/zinc/13/21/99/327132199.db2.gz WWVNFCNIEZBNPH-AWEZNQCLSA-N 2 1 282.388 -0.365 50 0 CBAAMP Cn1cc(CCC[N@@H+](C)C[C@@]2(O)C[NH2+]CCOC2)cn1 ZINC000077421608 327132200 /nfs/dbraw/zinc/13/22/00/327132200.db2.gz WWVNFCNIEZBNPH-AWEZNQCLSA-N 2 1 282.388 -0.365 50 0 CBAAMP CC1(C)C[N@H+](CCNC(=O)C[C@@]2(O)CCC[NH2+]C2)CCO1 ZINC000888096428 584483073 /nfs/dbraw/zinc/48/30/73/584483073.db2.gz GCIDEKCVCWHIAD-HNNXBMFYSA-N 2 1 299.415 -0.282 50 0 CBAAMP CC1(C)C[N@@H+](CCNC(=O)C[C@@]2(O)CCC[NH2+]C2)CCO1 ZINC000888096428 584483075 /nfs/dbraw/zinc/48/30/75/584483075.db2.gz GCIDEKCVCWHIAD-HNNXBMFYSA-N 2 1 299.415 -0.282 50 0 CBAAMP CC1(C)C[C@H](O)CC[N@@H+](CC(=O)N2CC[NH2+]CC2)C1 ZINC000952968541 614778024 /nfs/dbraw/zinc/77/80/24/614778024.db2.gz HIEHZIXYUDCWPO-GFCCVEGCSA-N 2 1 269.389 -0.099 50 0 CBAAMP C[NH+]1CCN(C(=O)CN2C[C@@H]3CC[C@H]2C[NH2+]C3)CC1 ZINC000823788673 790855934 /nfs/dbraw/zinc/85/59/34/790855934.db2.gz OTNSVIGJLXXWMO-OLZOCXBDSA-N 2 1 266.389 -0.556 50 0 CBAAMP C[N@H+]1CCOC[C@H](CNC(=O)C2CC[NH2+]CC2)C1 ZINC000823801382 790855183 /nfs/dbraw/zinc/85/51/83/790855183.db2.gz YIAMILPPBXCJKY-LLVKDONJSA-N 2 1 255.362 -0.320 50 0 CBAAMP O=C(CCC[NH+]1CCOCC1)N1CCC[NH2+]CC1 ZINC000827963945 790873879 /nfs/dbraw/zinc/87/38/79/790873879.db2.gz RGWIYISYSAZTQE-UHFFFAOYSA-N 2 1 255.362 -0.079 50 0 CBAAMP OCC[NH+]1CCN(c2ccc(N3CC[NH2+]CC3)nn2)CC1 ZINC000026444421 351366996 /nfs/dbraw/zinc/36/69/96/351366996.db2.gz SFMBINQJSXTGAC-UHFFFAOYSA-N 2 1 292.387 -1.000 50 0 CBAAMP CC(C)C[N@H+]1CCN2C(=O)[C@H](CCCC[NH3+])NC(=O)[C@H]2C1 ZINC000014742686 351340907 /nfs/dbraw/zinc/34/09/07/351340907.db2.gz BTCVKWTUTDCRHK-QWHCGFSZSA-N 2 1 296.415 -0.217 50 0 CBAAMP CN(C[C@@H]1CCC[N@H+]1C)c1nc2c(c(=O)[nH]1)CC[NH2+]CC2 ZINC000063855795 351584871 /nfs/dbraw/zinc/58/48/71/351584871.db2.gz FUBRJXGXUIWQBU-NSHDSACASA-N 2 1 291.399 -0.012 50 0 CBAAMP CNC(=O)[C@@H]1C[C@H](n2cc(C[NH+]3CCCC3)nn2)C[NH2+]1 ZINC000067805498 351610913 /nfs/dbraw/zinc/61/09/13/351610913.db2.gz PPPDIXNSDPKMDA-RYUDHWBXSA-N 2 1 278.360 -0.477 50 0 CBAAMP C[N@@H+]1CC[C@@H](C(=O)N2CC[NH+](CC(C)(C)O)CC2)C1 ZINC000069973928 351634847 /nfs/dbraw/zinc/63/48/47/351634847.db2.gz KOYSOPBWXKNBEE-GFCCVEGCSA-N 2 1 269.389 -0.147 50 0 CBAAMP C[N@H+]1CC[C@@H](C(=O)N2CC[NH+](CC(C)(C)O)CC2)C1 ZINC000069973928 351634851 /nfs/dbraw/zinc/63/48/51/351634851.db2.gz KOYSOPBWXKNBEE-GFCCVEGCSA-N 2 1 269.389 -0.147 50 0 CBAAMP N#CN1CCC[NH2+]CC[NH2+]CCCN(C#N)CC1 ZINC000068604760 351621154 /nfs/dbraw/zinc/62/11/54/351621154.db2.gz LPPIYZQCSPDDPX-UHFFFAOYSA-N 2 1 250.350 -0.474 50 0 CBAAMP O=C(NCc1ccc2c(c1)C[NH2+]C2)[C@H]1COCC[NH2+]1 ZINC000188766679 352157984 /nfs/dbraw/zinc/15/79/84/352157984.db2.gz WOLQHEHVNIWWBD-CYBMUJFWSA-N 2 1 261.325 -0.106 50 0 CBAAMP C[NH2+]C1CCN(CC(=O)N2CC[NH+](C)CC2)CC1 ZINC000037536875 173255932 /nfs/dbraw/zinc/25/59/32/173255932.db2.gz FTQIPPUKFGHNPN-UHFFFAOYSA-N 2 1 254.378 -0.556 50 0 CBAAMP [NH3+]C1CCN(CC(=O)N2CC[NH+](C3CC3)CC2)CC1 ZINC000092714262 544441377 /nfs/dbraw/zinc/44/13/77/544441377.db2.gz AAQALYFQBQOIGZ-UHFFFAOYSA-N 2 1 266.389 -0.284 50 0 CBAAMP Cc1[nH+]c(N)nc(NC[C@@H](O)C[NH+](C)C)c1Cl ZINC000584891965 544606491 /nfs/dbraw/zinc/60/64/91/544606491.db2.gz XGOXJALKLWCPQT-SSDOTTSWSA-N 2 1 259.741 -0.223 50 0 CBAAMP [NH3+][C@H]1[C@@H]2CC[C@H]1CN(C(=O)C[N@@H+]1CCC[C@@H](O)C1)C2 ZINC000534676823 328352101 /nfs/dbraw/zinc/35/21/01/328352101.db2.gz GBZBBFAWIBLHFZ-CZXHOFHRSA-N 2 1 267.373 -0.361 50 0 CBAAMP [NH3+][C@H]1[C@@H]2CC[C@H]1CN(C(=O)C[N@H+]1CCC[C@@H](O)C1)C2 ZINC000534676823 328352102 /nfs/dbraw/zinc/35/21/02/328352102.db2.gz GBZBBFAWIBLHFZ-CZXHOFHRSA-N 2 1 267.373 -0.361 50 0 CBAAMP C[C@@H](CN1CCN(C)CC1)[NH2+]CC1CC[NH+](CCO)CC1 ZINC000828759857 790896079 /nfs/dbraw/zinc/89/60/79/790896079.db2.gz KWDFMBPWFNTASL-HNNXBMFYSA-N 2 1 298.475 -0.084 50 0 CBAAMP O=C(NCCC[NH+]1CCOCC1)C1CC[NH2+]CC1 ZINC000021951621 351355155 /nfs/dbraw/zinc/35/51/55/351355155.db2.gz XCIAJKZQODAPLQ-UHFFFAOYSA-N 2 1 255.362 -0.176 50 0 CBAAMP CN1CCC[N@@H+](CCO)CCN(C)CCC[NH+](C)CC1 ZINC000068606228 351620420 /nfs/dbraw/zinc/62/04/20/351620420.db2.gz VFFNAZJTSIANBV-UHFFFAOYSA-N 2 1 286.464 -0.130 50 0 CBAAMP CN1CCC[N@H+](C)CCN(C)CCC[NH+](CCO)CC1 ZINC000068606228 351620427 /nfs/dbraw/zinc/62/04/27/351620427.db2.gz VFFNAZJTSIANBV-UHFFFAOYSA-N 2 1 286.464 -0.130 50 0 CBAAMP CN1CCC[N@@H+](C)CCN(C)CCC[NH+](CCO)CC1 ZINC000068606228 351620432 /nfs/dbraw/zinc/62/04/32/351620432.db2.gz VFFNAZJTSIANBV-UHFFFAOYSA-N 2 1 286.464 -0.130 50 0 CBAAMP CN1CCC[N@H+](C)CCN(CCO)CCC[NH+](C)CC1 ZINC000068606228 351620438 /nfs/dbraw/zinc/62/04/38/351620438.db2.gz VFFNAZJTSIANBV-UHFFFAOYSA-N 2 1 286.464 -0.130 50 0 CBAAMP CN1CCC[N@@H+](C)CCN(CCO)CCC[NH+](C)CC1 ZINC000068606228 351620443 /nfs/dbraw/zinc/62/04/43/351620443.db2.gz VFFNAZJTSIANBV-UHFFFAOYSA-N 2 1 286.464 -0.130 50 0 CBAAMP CN1CCC[NH+](C)CCN(CCO)CCC[N@H+](C)CC1 ZINC000068606228 351620446 /nfs/dbraw/zinc/62/04/46/351620446.db2.gz VFFNAZJTSIANBV-UHFFFAOYSA-N 2 1 286.464 -0.130 50 0 CBAAMP CN1CCC[NH+](C)CCN(CCO)CCC[N@@H+](C)CC1 ZINC000068606228 351620451 /nfs/dbraw/zinc/62/04/51/351620451.db2.gz VFFNAZJTSIANBV-UHFFFAOYSA-N 2 1 286.464 -0.130 50 0 CBAAMP Cc1nc(N2CC[NH+](CCn3cncn3)CC2)cc(N)[nH+]1 ZINC000091425236 135070023 /nfs/dbraw/zinc/07/00/23/135070023.db2.gz RDLRZYYKMSYHDO-UHFFFAOYSA-N 2 1 288.359 -0.219 50 0 CBAAMP CC(C)[N@H+]1CC[C@@H](CNC(=O)CN2CC[NH2+]CC2)C1 ZINC000044364703 175167911 /nfs/dbraw/zinc/16/79/11/175167911.db2.gz BYEQUQPJAILLKG-ZDUSSCGKSA-N 2 1 268.405 -0.262 50 0 CBAAMP O[C@]1(C[NH2+]CCN2CCc3ccccc32)C[NH2+]CCOC1 ZINC000077406820 177264256 /nfs/dbraw/zinc/26/42/56/177264256.db2.gz PIOZUANTJCNPNC-MRXNPFEDSA-N 2 1 291.395 -0.010 50 0 CBAAMP CO[C@H]1C[N@@H+](C)C[C@@H]1NC(=O)CN1CCC[NH+](C)CC1 ZINC000534653346 328338574 /nfs/dbraw/zinc/33/85/74/328338574.db2.gz APEOXVWVOXSGNS-STQMWFEESA-N 2 1 284.404 -0.931 50 0 CBAAMP Cn1cc(CCC[N@H+](C)C[C@]2(O)C[NH2+]CCOC2)cn1 ZINC000077421606 327132230 /nfs/dbraw/zinc/13/22/30/327132230.db2.gz WWVNFCNIEZBNPH-CQSZACIVSA-N 2 1 282.388 -0.365 50 0 CBAAMP Cn1cc(CCC[N@@H+](C)C[C@]2(O)C[NH2+]CCOC2)cn1 ZINC000077421606 327132231 /nfs/dbraw/zinc/13/22/31/327132231.db2.gz WWVNFCNIEZBNPH-CQSZACIVSA-N 2 1 282.388 -0.365 50 0 CBAAMP C[N@@H+]1CC[C@H](C(=O)N2CC[NH+](CC(C)(C)O)CC2)C1 ZINC000069973932 351634408 /nfs/dbraw/zinc/63/44/08/351634408.db2.gz KOYSOPBWXKNBEE-LBPRGKRZSA-N 2 1 269.389 -0.147 50 0 CBAAMP C[N@H+]1CC[C@H](C(=O)N2CC[NH+](CC(C)(C)O)CC2)C1 ZINC000069973932 351634410 /nfs/dbraw/zinc/63/44/10/351634410.db2.gz KOYSOPBWXKNBEE-LBPRGKRZSA-N 2 1 269.389 -0.147 50 0 CBAAMP CN(C)C(=O)C1CC[NH+](CC(=O)NCCC[NH+](C)C)CC1 ZINC000095441656 351771212 /nfs/dbraw/zinc/77/12/12/351771212.db2.gz HGIITRLIMDYFHJ-UHFFFAOYSA-N 2 1 298.431 -0.146 50 0 CBAAMP CC[C@@H]([NH3+])C(=O)N(C)CCC[NH+]1CCN(C)CC1 ZINC000152874482 351941555 /nfs/dbraw/zinc/94/15/55/351941555.db2.gz ZZTMQLPHHGQLQI-GFCCVEGCSA-N 2 1 256.394 -0.180 50 0 CBAAMP C[NH+]1CCC(O)(CNC(=O)C[N@@H+]2CCC[C@H](O)C2)CC1 ZINC000584897894 355044938 /nfs/dbraw/zinc/04/49/38/355044938.db2.gz RYTBJXMOIPLSMK-LBPRGKRZSA-N 2 1 285.388 -0.984 50 0 CBAAMP C[NH+]1CCC(O)(CNC(=O)C[N@H+]2CCC[C@H](O)C2)CC1 ZINC000584897894 355044940 /nfs/dbraw/zinc/04/49/40/355044940.db2.gz RYTBJXMOIPLSMK-LBPRGKRZSA-N 2 1 285.388 -0.984 50 0 CBAAMP C[NH+]1CCOCCOCCOCC[N@@H+](C)CCOCC1 ZINC000003895816 372753023 /nfs/dbraw/zinc/75/30/23/372753023.db2.gz WDKAVHBMWGEALN-UHFFFAOYSA-N 2 1 290.404 -0.070 50 0 CBAAMP C[NH+]1CCOCCOCCOCC[N@H+](C)CCOCC1 ZINC000003895816 372753032 /nfs/dbraw/zinc/75/30/32/372753032.db2.gz WDKAVHBMWGEALN-UHFFFAOYSA-N 2 1 290.404 -0.070 50 0 CBAAMP CN1CCC[NH2+]CCN(CCC[NH3+])CCC[N@@H+](C)CC1 ZINC000068605126 372765381 /nfs/dbraw/zinc/76/53/81/372765381.db2.gz UOSPMZMXRWYJDM-UHFFFAOYSA-N 3 1 285.480 -0.116 50 0 CBAAMP O[C@]1(C[NH2+]CCCn2ccnc2)C[NH2+]CCOC1 ZINC000077517829 177277576 /nfs/dbraw/zinc/27/75/76/177277576.db2.gz UFBMTEREPMYPJQ-GFCCVEGCSA-N 2 1 254.334 -0.786 50 0 CBAAMP Cc1[nH+]c(N)nc(NC[C@H](O)C[NH+](C)C)c1Cl ZINC000584891966 544605377 /nfs/dbraw/zinc/60/53/77/544605377.db2.gz XGOXJALKLWCPQT-ZETCQYMHSA-N 2 1 259.741 -0.223 50 0 CBAAMP Cc1nc(N2CC[NH2+]CC2)cc(N2CC[NH+](C)CC2)n1 ZINC000206579558 567931814 /nfs/dbraw/zinc/93/18/14/567931814.db2.gz LKBAMNPJDVUORO-UHFFFAOYSA-N 2 1 276.388 -0.054 50 0 CBAAMP O=C(C[N@@H+]1CCC[C@H](O)C1)N1[C@@H]2CC[C@H]1[C@H]1C[NH2+]C[C@H]12 ZINC000828627465 790878747 /nfs/dbraw/zinc/87/87/47/790878747.db2.gz YQUJJCNADXOWOE-PDWCTOEPSA-N 2 1 279.384 -0.348 50 0 CBAAMP O=C([C@H]1C[C@@H](O)C[NH2+]1)N1CC[NH+](CC2CC2)CC1 ZINC000037816821 351408001 /nfs/dbraw/zinc/40/80/01/351408001.db2.gz OYXMHRLOHFSKEF-VXGBXAGGSA-N 2 1 253.346 -0.737 50 0 CBAAMP CS(=O)(=O)N1CC[NH+](CCC2CC[NH2+]CC2)CC1 ZINC000062084872 351573254 /nfs/dbraw/zinc/57/32/54/351573254.db2.gz YEFAJUZARDGRRL-UHFFFAOYSA-N 2 1 275.418 -0.047 50 0 CBAAMP COc1ccc(CC[NH2+][C@H]2[C@@H]3OC[C@@H](O3)[C@@H]([NH3+])[C@@H]2O)cc1 ZINC000067870523 351612057 /nfs/dbraw/zinc/61/20/57/351612057.db2.gz GRABZCAKEMPKJZ-ARILJUKYSA-N 2 1 294.351 -0.361 50 0 biogenic,in-vitro CBAAMP COC(=O)CN1CCC([NH2+][C@H]2CCC[NH2+]C2)CC1 ZINC000067688943 351609888 /nfs/dbraw/zinc/60/98/88/351609888.db2.gz UUEGWQKLYBVVIG-LBPRGKRZSA-N 2 1 255.362 -0.035 50 0 CBAAMP CN1CCC[N@@H+](C)CCN(CC(N)=O)CCC[NH+](C)CC1 ZINC000068604842 351621227 /nfs/dbraw/zinc/62/12/27/351621227.db2.gz MWARREAFRZLSQE-UHFFFAOYSA-N 2 1 299.463 -0.637 50 0 CBAAMP CN1CCC[NH+](C)CCN(CC(N)=O)CCC[N@H+](C)CC1 ZINC000068604842 351621230 /nfs/dbraw/zinc/62/12/30/351621230.db2.gz MWARREAFRZLSQE-UHFFFAOYSA-N 2 1 299.463 -0.637 50 0 CBAAMP CN1CCC[NH+](C)CCN(CC(N)=O)CCC[N@@H+](C)CC1 ZINC000068604842 351621231 /nfs/dbraw/zinc/62/12/31/351621231.db2.gz MWARREAFRZLSQE-UHFFFAOYSA-N 2 1 299.463 -0.637 50 0 CBAAMP C[C@@H](O)C[NH+]1CCC(C[N@@H+](C)CCC(N)=O)CC1 ZINC000069663525 351631894 /nfs/dbraw/zinc/63/18/94/351631894.db2.gz VTRMYVIGHMSHLA-LLVKDONJSA-N 2 1 257.378 -0.114 50 0 CBAAMP CN1CC2(CC[NH+](CC(=O)N3CC[NH2+]CC3)CC2)OC1=O ZINC000077298916 351680925 /nfs/dbraw/zinc/68/09/25/351680925.db2.gz NHNWNYPTDHDVBJ-UHFFFAOYSA-N 2 1 296.371 -0.665 50 0 CBAAMP CN(C)C(=O)C[N@@H+](C)CCCN1CC[NH+](C)CC1 ZINC000089382688 351730138 /nfs/dbraw/zinc/73/01/38/351730138.db2.gz DICMSHWZZQDQKF-UHFFFAOYSA-N 2 1 256.394 -0.356 50 0 CBAAMP C[N@H+]1CCCN(c2cnn(C[C@H]3CC[NH2+]C3)c(=O)c2)CC1 ZINC000244724369 220237555 /nfs/dbraw/zinc/23/75/55/220237555.db2.gz MSRHISMNFICWLB-ZDUSSCGKSA-N 2 1 291.399 -0.005 50 0 CBAAMP NC(=[NH2+])NC(=[NH2+])Nc1cccc(S(N)(=O)=O)c1 ZINC000048555053 175436845 /nfs/dbraw/zinc/43/68/45/175436845.db2.gz MILYUFVDYXJMFI-UHFFFAOYSA-N 2 1 256.291 -0.836 50 0 CBAAMP Nc1nc(CCC[NH2+]C[C@@]2(O)C[NH2+]CCOC2)cs1 ZINC000077522421 177277740 /nfs/dbraw/zinc/27/77/40/177277740.db2.gz OBZGWYMMDYGILY-GFCCVEGCSA-N 2 1 286.401 -0.402 50 0 CBAAMP O=C(C[N@H+]1CCC[C@@H](O)C1)NCCc1ncc[nH]1 ZINC000534589455 328317386 /nfs/dbraw/zinc/31/73/86/328317386.db2.gz DFDOGEJDUFJFIC-SNVBAGLBSA-N 2 1 252.318 -0.475 50 0 CBAAMP CC(C)[N@H+]1CCO[C@@H](CC(=O)N2CC[NH2+]CC2)C1 ZINC000534650046 328336515 /nfs/dbraw/zinc/33/65/15/328336515.db2.gz HBCCMQGWFNFWQY-LBPRGKRZSA-N 2 1 255.362 -0.083 50 0 CBAAMP CN(CC(=O)N(C)[C@H]1CC[N@@H+](C)C1)C1CC[NH2+]CC1 ZINC000534662641 328350347 /nfs/dbraw/zinc/35/03/47/328350347.db2.gz ZCEYJLBZXHUPGF-ZDUSSCGKSA-N 2 1 268.405 -0.167 50 0 CBAAMP Cc1nncn1CC[NH+]1CCN(C[C@H](O)C[NH+](C)C)CC1 ZINC001506399087 921575492 /nfs/dbraw/zinc/57/54/92/921575492.db2.gz YLJNRVHCKWCJKN-CQSZACIVSA-N 2 1 296.419 -0.873 50 0 CBAAMP Nc1cc[nH+]c(N2CC[C@@H]([NH+]3CCC(O)CC3)[C@H](O)C2)n1 ZINC000071750906 351644887 /nfs/dbraw/zinc/64/48/87/351644887.db2.gz MOYDTTMNSWLIBW-VXGBXAGGSA-N 2 1 293.371 -0.545 50 0 CBAAMP C[C@H](O)C[NH+]1CCC(C[N@@H+](C)CCC(N)=O)CC1 ZINC000069663521 351632109 /nfs/dbraw/zinc/63/21/09/351632109.db2.gz VTRMYVIGHMSHLA-NSHDSACASA-N 2 1 257.378 -0.114 50 0 CBAAMP O=c1[nH]c(NCCC[NH+]2CCOCC2)nc2c1CC[NH2+]C2 ZINC000082120018 351710798 /nfs/dbraw/zinc/71/07/98/351710798.db2.gz PDODMSHJKIVFHM-UHFFFAOYSA-N 2 1 293.371 -0.450 50 0 CBAAMP [NH3+][C@@H]1CC[N@H+](CCC(=O)Nc2cccnc2)C[C@H]1O ZINC000082126576 351711455 /nfs/dbraw/zinc/71/14/55/351711455.db2.gz OYWMILNVDBLYAI-VXGBXAGGSA-N 2 1 264.329 -0.196 50 0 CBAAMP [NH3+][C@@H]1CC[N@@H+](CCC(=O)Nc2cccnc2)C[C@H]1O ZINC000082126576 351711457 /nfs/dbraw/zinc/71/14/57/351711457.db2.gz OYWMILNVDBLYAI-VXGBXAGGSA-N 2 1 264.329 -0.196 50 0 CBAAMP C[N@@H+](CCCN1CC[NH+](C)CC1)CC1OCCO1 ZINC000182960432 352106103 /nfs/dbraw/zinc/10/61/03/352106103.db2.gz UKRFFZXULNYEJR-UHFFFAOYSA-N 2 1 257.378 -0.071 50 0 CBAAMP C[C@@H]1CCCC[N@H+]1CCNC(=O)[C@@H]1C[C@@H](O)C[NH2+]1 ZINC000237678258 352309224 /nfs/dbraw/zinc/30/92/24/352309224.db2.gz RADWFMNNHQXQGH-UTUOFQBUSA-N 2 1 255.362 -0.300 50 0 CBAAMP CON1CCN(CCC(=O)N2CCN(C)CC2)CC1 ZINC000408523835 353926753 /nfs/dbraw/zinc/92/67/53/353926753.db2.gz NXGQDCJQDYSRTF-UHFFFAOYSA-N 2 1 270.377 -0.671 50 0 CBAAMP CCO[C@H]1C[N@@H+](C)C[C@@H]1NC(=O)CN1CCC[NH+](C)CC1 ZINC000584896550 355044767 /nfs/dbraw/zinc/04/47/67/355044767.db2.gz YWSXUADBZREISB-KBPBESRZSA-N 2 1 298.431 -0.541 50 0 CBAAMP CCO[C@H]1C[NH+](C)C[C@@H]1NC(=O)CN1CCC[N@H+](C)CC1 ZINC000584896550 355044770 /nfs/dbraw/zinc/04/47/70/355044770.db2.gz YWSXUADBZREISB-KBPBESRZSA-N 2 1 298.431 -0.541 50 0 CBAAMP CCO[C@H]1C[NH+](C)C[C@@H]1NC(=O)CN1CCC[N@@H+](C)CC1 ZINC000584896550 355044774 /nfs/dbraw/zinc/04/47/74/355044774.db2.gz YWSXUADBZREISB-KBPBESRZSA-N 2 1 298.431 -0.541 50 0 CBAAMP CCOC(=O)C12C[NH2+]CC1(C(=O)OCC)C[NH2+]C2 ZINC000601013351 355575733 /nfs/dbraw/zinc/57/57/33/355575733.db2.gz OCZRLCJNNXAOIX-UHFFFAOYSA-N 2 1 256.302 -0.708 50 0 CBAAMP C[N@H+]1CCC[C@@H](C(=O)NCc2nnc3n2CC[NH2+]CC3)C1 ZINC000299798118 200879016 /nfs/dbraw/zinc/87/90/16/200879016.db2.gz VLESHZUSIARVPJ-LLVKDONJSA-N 2 1 292.387 -0.618 50 0 CBAAMP CCc1[nH+]ccn1CC(=O)N1C[C@H]([NH+](C)C)C[C@H]1CO ZINC000065381141 175725166 /nfs/dbraw/zinc/72/51/66/175725166.db2.gz KQUMLTDHUKMBTJ-NEPJUHHUSA-N 2 1 280.372 -0.031 50 0 CBAAMP Cc1[nH+]cn(CC(=O)N[C@@H]2CC[NH2+]C[C@H]2O)c1C ZINC000077319812 177252079 /nfs/dbraw/zinc/25/20/79/177252079.db2.gz WCSUXESUSPXANL-GHMZBOCLSA-N 2 1 252.318 -0.661 50 0 CBAAMP O[C@]1(C[NH2+]CCCc2ccncc2)C[NH2+]CCOC1 ZINC000077426496 177265878 /nfs/dbraw/zinc/26/58/78/177265878.db2.gz APOBGZVYVNTOJJ-CQSZACIVSA-N 2 1 265.357 -0.045 50 0 CBAAMP O[C@@]1(C[NH2+]CCCc2ccncc2)C[NH2+]CCOC1 ZINC000077426487 177265952 /nfs/dbraw/zinc/26/59/52/177265952.db2.gz APOBGZVYVNTOJJ-AWEZNQCLSA-N 2 1 265.357 -0.045 50 0 CBAAMP C[C@@H]1C[N@H+](C(C)(C)CNC(=O)[C@@H]2C[C@H](O)C[NH2+]2)C[C@H](C)O1 ZINC000358901033 419930635 /nfs/dbraw/zinc/93/06/35/419930635.db2.gz QMWHDPZHPWWJMK-RNJOBUHISA-N 2 1 299.415 -0.287 50 0 CBAAMP C[C@@H]1C[N@@H+](C(C)(C)CNC(=O)[C@@H]2C[C@H](O)C[NH2+]2)C[C@H](C)O1 ZINC000358901033 419930641 /nfs/dbraw/zinc/93/06/41/419930641.db2.gz QMWHDPZHPWWJMK-RNJOBUHISA-N 2 1 299.415 -0.287 50 0 CBAAMP Nc1nc(N2CCOC[C@](O)(C[NH+]3CCCC3)C2)cc[nH+]1 ZINC000077489885 274966629 /nfs/dbraw/zinc/96/66/29/274966629.db2.gz GYCOYNVMRPBVIG-AWEZNQCLSA-N 2 1 293.371 -0.278 50 0 CBAAMP C[C@@H]1C[C@H](NC(=O)[C@@H]2C[C@@H](O)C[NH2+]2)C[N@H+]1C1CC1 ZINC000237590495 278022748 /nfs/dbraw/zinc/02/27/48/278022748.db2.gz AKAPOVFZMYPARN-DMWPJOQESA-N 2 1 253.346 -0.549 50 0 CBAAMP O=C([C@H]1CCCC[NH2+]1)N1CCC[C@@H](N2CC[NH2+]CC2=O)C1 ZINC000186720384 280129510 /nfs/dbraw/zinc/12/95/10/280129510.db2.gz NPFZZLCTYMZJIF-CHWSQXEVSA-N 2 1 294.399 -0.449 50 0 CBAAMP CN(C)S(=O)(=O)CCC[N@H+]1[C@@H]2CC[C@H]1[C@H]1C[NH2+]C[C@H]12 ZINC000823723060 790847918 /nfs/dbraw/zinc/84/79/18/790847918.db2.gz UXJDPZDZMNREQR-MPZDIEGVSA-N 2 1 287.429 -0.050 50 0 CBAAMP CN(C)S(=O)(=O)CCC[N@@H+]1[C@@H]2CC[C@H]1[C@H]1C[NH2+]C[C@H]12 ZINC000823723060 790847929 /nfs/dbraw/zinc/84/79/29/790847929.db2.gz UXJDPZDZMNREQR-MPZDIEGVSA-N 2 1 287.429 -0.050 50 0 CBAAMP CN(CC(=O)NC[C@H]1COCC[N@@H+](C)C1)C1CC[NH2+]CC1 ZINC000823801049 790855839 /nfs/dbraw/zinc/85/58/39/790855839.db2.gz JWKVCHKHKJWMMJ-CYBMUJFWSA-N 2 1 298.431 -0.635 50 0 CBAAMP Cc1nncn1CC[NH+]1CCN(C[C@@H](O)C[NH+](C)C)CC1 ZINC001506399084 921575677 /nfs/dbraw/zinc/57/56/77/921575677.db2.gz YLJNRVHCKWCJKN-AWEZNQCLSA-N 2 1 296.419 -0.873 50 0 CBAAMP C[NH2+]CC(=O)N1CC[N@H+](Cc2ccccc2)C[C@H](O)C1 ZINC000095528832 185005235 /nfs/dbraw/zinc/00/52/35/185005235.db2.gz OMANTZNJJBTPTF-AWEZNQCLSA-N 2 1 277.368 -0.089 50 0 CBAAMP C[NH2+]CC(=O)N1CC[N@@H+](Cc2ccccc2)C[C@H](O)C1 ZINC000095528832 185005236 /nfs/dbraw/zinc/00/52/36/185005236.db2.gz OMANTZNJJBTPTF-AWEZNQCLSA-N 2 1 277.368 -0.089 50 0 CBAAMP Cc1cc(N2C[C@H](CO)[C@H](C[N@@H+](C)CCO)C2)nc(N)[nH+]1 ZINC000091625246 180209598 /nfs/dbraw/zinc/20/95/98/180209598.db2.gz AWGPYENKCYIHBM-VXGBXAGGSA-N 2 1 295.387 -0.664 50 0 CBAAMP C[N@H+]1CCN2CCN(C(=O)C3(C)CC[NH2+]CC3)C[C@H]2C1 ZINC000065492700 351591300 /nfs/dbraw/zinc/59/13/00/351591300.db2.gz POSWOPHCYYOQIF-CYBMUJFWSA-N 2 1 280.416 -0.166 50 0 CBAAMP Cc1nonc1OCCNC(=O)[C@@]12C[NH2+]C[C@@H]1C[N@H+](C)C2 ZINC000065453460 351591415 /nfs/dbraw/zinc/59/14/15/351591415.db2.gz KENGTNIOKLEWHM-ZWNOBZJWSA-N 2 1 295.343 -0.976 50 0 CBAAMP CNC(=O)[C@@H]1C[C@@H]([NH3+])CN1C(=O)CCCn1cc[nH+]c1C ZINC000067788435 351611004 /nfs/dbraw/zinc/61/10/04/351611004.db2.gz MCMWUDLXLPDHHG-NEPJUHHUSA-N 2 1 293.371 -0.354 50 0 CBAAMP Cc1cc(C)n(CC[NH2+]C[C@]2(O)CC[NH2+]C2)c(=O)n1 ZINC000072479243 351648023 /nfs/dbraw/zinc/64/80/23/351648023.db2.gz ILMRCDWKZSSRBU-ZDUSSCGKSA-N 2 1 266.345 -0.826 50 0 CBAAMP Cc1ccc[nH+]c1N1CCN(C(=O)[C@@H]2C[C@@H](O)C[NH2+]2)CC1 ZINC000077485548 351683054 /nfs/dbraw/zinc/68/30/54/351683054.db2.gz JCFQEQJCKQBWRH-OLZOCXBDSA-N 2 1 290.367 -0.239 50 0 CBAAMP Cc1[nH+]ccn1CC(=O)N1C[C@@H](CO)[C@H]([NH+](C)C)C1 ZINC000409421313 353926790 /nfs/dbraw/zinc/92/67/90/353926790.db2.gz IYIDEHWDYRUJSZ-NWDGAFQWSA-N 2 1 266.345 -0.428 50 0 CBAAMP C[NH+](C)[C@@H]1CN(C(=O)CC[NH+]2CCOCC2)C[C@H]1CO ZINC000409420135 353927192 /nfs/dbraw/zinc/92/71/92/353927192.db2.gz OALFCJAFGICDQT-QWHCGFSZSA-N 2 1 285.388 -0.910 50 0 CBAAMP CC12CN3CC(C[N@@H+](C1)CC3)[C@@]2(O)C[NH+]1CCOCC1 ZINC000019827271 372757730 /nfs/dbraw/zinc/75/77/30/372757730.db2.gz IISAOBKXRWBTNJ-NRXISQOPSA-N 2 1 281.400 -0.683 50 0 CBAAMP CC12CN3CC(C[N@@H+](C1)CC3)[C@]2(O)C[NH+]1CCOCC1 ZINC000022457836 372758141 /nfs/dbraw/zinc/75/81/41/372758141.db2.gz IISAOBKXRWBTNJ-YMAMQOFZSA-N 2 1 281.400 -0.683 50 0 CBAAMP Cc1[nH+]ccn1CCCC(=O)N[C@@H]1CC[NH2+]C[C@H]1O ZINC000077322701 177252803 /nfs/dbraw/zinc/25/28/03/177252803.db2.gz LCOYNKGFNJDHST-VXGBXAGGSA-N 2 1 266.345 -0.189 50 0 CBAAMP Cc1[nH+]ccn1CCCNC(=O)c1cn(CC[NH3+])nn1 ZINC000077393266 177262694 /nfs/dbraw/zinc/26/26/94/177262694.db2.gz AGLKFHIWAFEJGK-UHFFFAOYSA-N 2 1 277.332 -0.438 50 0 CBAAMP O[C@@]1(C[NH2+]CCN2CCc3ccccc32)C[NH2+]CCOC1 ZINC000077406819 177263894 /nfs/dbraw/zinc/26/38/94/177263894.db2.gz PIOZUANTJCNPNC-INIZCTEOSA-N 2 1 291.395 -0.010 50 0 CBAAMP Cc1c[nH+]c(N)nc1N1CCN([C@@H]2CC[NH2+]C2)CC1 ZINC000091381495 279013838 /nfs/dbraw/zinc/01/38/38/279013838.db2.gz IKEDGMHTEWUWKY-LLVKDONJSA-N 2 1 262.361 -0.149 50 0 CBAAMP C[N@@H+](CC(=O)N[C@@H]1CC[NH2+]C[C@H]1O)C1CCCC1 ZINC000534577352 328310479 /nfs/dbraw/zinc/31/04/79/328310479.db2.gz BPHNRNSMJUZWPY-VXGBXAGGSA-N 2 1 255.362 -0.300 50 0 CBAAMP CC(C)[N@H+]1CCO[C@H](CC(=O)N2CC[NH2+]CC2)C1 ZINC000534650045 328336587 /nfs/dbraw/zinc/33/65/87/328336587.db2.gz HBCCMQGWFNFWQY-GFCCVEGCSA-N 2 1 255.362 -0.083 50 0 CBAAMP CC(C)(CN1C[C@@H]([NH3+])[C@H](O)C1)C[NH+]1CCOCC1 ZINC000426489566 656169055 /nfs/dbraw/zinc/16/90/55/656169055.db2.gz CCJDYNDJSQJMEE-VXGBXAGGSA-N 2 1 257.378 -0.651 50 0 CBAAMP O[C@@H]1CCC[N@@H+](CCC[NH2+]C[C@@H]2[C@H]3C[NH2+]C[C@H]32)C1 ZINC000952977193 658360394 /nfs/dbraw/zinc/36/03/94/658360394.db2.gz PKRFEUGAJICKKC-SYQHCUMBSA-N 3 1 253.390 -0.112 50 0 CBAAMP O[C@@H]1CCCN(CCC[NH2+]C[C@@H]2[C@H]3C[NH2+]C[C@H]32)C1 ZINC000952977193 658360408 /nfs/dbraw/zinc/36/04/08/658360408.db2.gz PKRFEUGAJICKKC-SYQHCUMBSA-N 2 1 253.390 -0.112 50 0 CBAAMP CC(C)[N@H+]1CCO[C@H](CC(=O)NCCN2CC[NH2+]CC2)C1 ZINC000827812459 790869241 /nfs/dbraw/zinc/86/92/41/790869241.db2.gz PQVJCNUICCPYJG-CQSZACIVSA-N 2 1 298.431 -0.493 50 0 CBAAMP CC(C)[N@H+]1CCO[C@@H](CC(=O)NCCN2CC[NH2+]CC2)C1 ZINC000827812458 790870338 /nfs/dbraw/zinc/87/03/38/790870338.db2.gz PQVJCNUICCPYJG-AWEZNQCLSA-N 2 1 298.431 -0.493 50 0 CBAAMP Cn1cc[nH+]c1CCN1CC[C@H]([NH+](C)C)[C@@H](O)C1 ZINC001506419839 921578120 /nfs/dbraw/zinc/57/81/20/921578120.db2.gz YJJRFWJLMLSQPK-RYUDHWBXSA-N 2 1 252.362 -0.041 50 0 CBAAMP CC(C)[N@H+]1CCCN(C(=O)[C@@H]([NH3+])CCCNC(N)=O)CC1 ZINC001506424336 921578607 /nfs/dbraw/zinc/57/86/07/921578607.db2.gz BTQTYGIRXPFJEJ-LBPRGKRZSA-N 2 1 299.419 -0.295 50 0 CBAAMP O[C@]1(CN2CC[NH+](CCc3ccncc3)CC2)CC[NH2+]C1 ZINC000072430993 351647055 /nfs/dbraw/zinc/64/70/55/351647055.db2.gz WOOUUJFCRQJFQM-MRXNPFEDSA-N 2 1 290.411 -0.034 50 0 CBAAMP C[N@H+](CC1CC[NH+](CCO)CC1)[C@@H]1CCOC1=O ZINC000078777029 351686133 /nfs/dbraw/zinc/68/61/33/351686133.db2.gz MXUJATWEDOMGQU-GFCCVEGCSA-N 2 1 256.346 -0.062 50 0 CBAAMP C[N@@H+](CC1CC[NH+](CCO)CC1)[C@@H]1CCOC1=O ZINC000078777029 351686134 /nfs/dbraw/zinc/68/61/34/351686134.db2.gz MXUJATWEDOMGQU-GFCCVEGCSA-N 2 1 256.346 -0.062 50 0 CBAAMP C[N@H+]1C[C@@H]2CN(S(=O)(=O)CC[NH+]3CCCC3)C[C@@H]2C1 ZINC000192964774 352201992 /nfs/dbraw/zinc/20/19/92/352201992.db2.gz DEQCDLOTULIHDV-BETUJISGSA-N 2 1 287.429 -0.095 50 0 CBAAMP C[NH+]1CCN(C(=O)CC[N@@H+]2CC[C@]3(CNC(=O)C3)C2)CC1 ZINC000225773290 352250313 /nfs/dbraw/zinc/25/03/13/352250313.db2.gz LETULHSTYCBHIE-HNNXBMFYSA-N 2 1 294.399 -0.638 50 0 CBAAMP C[NH+]1CCN(C(=O)CC[N@H+]2CC[C@]3(CNC(=O)C3)C2)CC1 ZINC000225773290 352250318 /nfs/dbraw/zinc/25/03/18/352250318.db2.gz LETULHSTYCBHIE-HNNXBMFYSA-N 2 1 294.399 -0.638 50 0 CBAAMP C[NH+]1CCN(C(=O)CC[N@@H+]2CC[C@@]3(CNC(=O)C3)C2)CC1 ZINC000225773313 352250622 /nfs/dbraw/zinc/25/06/22/352250622.db2.gz LETULHSTYCBHIE-OAHLLOKOSA-N 2 1 294.399 -0.638 50 0 CBAAMP C[NH+]1CCN(C(=O)CC[N@H+]2CC[C@@]3(CNC(=O)C3)C2)CC1 ZINC000225773313 352250627 /nfs/dbraw/zinc/25/06/27/352250627.db2.gz LETULHSTYCBHIE-OAHLLOKOSA-N 2 1 294.399 -0.638 50 0 CBAAMP C[C@@H]1C[NH+](C(C)(C)CNC(=O)[C@@H]2C[C@@H](O)C[NH2+]2)C[C@@H](C)O1 ZINC000237494372 352305978 /nfs/dbraw/zinc/30/59/78/352305978.db2.gz QMWHDPZHPWWJMK-LPWJVIDDSA-N 2 1 299.415 -0.287 50 0 CBAAMP Cc1nc[nH]c1CN1CCN[C@H]2CS(=O)(=O)C[C@H]21 ZINC000248012474 352350492 /nfs/dbraw/zinc/35/04/92/352350492.db2.gz GKJKIBYCWYDALC-WDEREUQCSA-N 2 1 270.358 -0.711 50 0 CBAAMP C[C@@H]1C[C@H](NC(=O)[C@H]2C[C@@H](O)C[NH2+]2)C[N@H+]1C1CC1 ZINC000299741736 352728130 /nfs/dbraw/zinc/72/81/30/352728130.db2.gz AKAPOVFZMYPARN-RBLKWDMZSA-N 2 1 253.346 -0.549 50 0 CBAAMP CN(CC[NH+]1CCCC1)C(=O)C[N@@H+]1CCC[C@@H](O)C1 ZINC000584887613 355041677 /nfs/dbraw/zinc/04/16/77/355041677.db2.gz MOUMWTAFVRFKTD-CYBMUJFWSA-N 2 1 269.389 -0.003 50 0 CBAAMP CN(CC[NH+]1CCCC1)C(=O)C[N@H+]1CCC[C@@H](O)C1 ZINC000584887613 355041680 /nfs/dbraw/zinc/04/16/80/355041680.db2.gz MOUMWTAFVRFKTD-CYBMUJFWSA-N 2 1 269.389 -0.003 50 0 CBAAMP C[NH+]1CCC(O)(CNC(=O)C[N@@H+]2CCC[C@@H](O)C2)CC1 ZINC000584897893 355045053 /nfs/dbraw/zinc/04/50/53/355045053.db2.gz RYTBJXMOIPLSMK-GFCCVEGCSA-N 2 1 285.388 -0.984 50 0 CBAAMP C[NH+]1CCC(O)(CNC(=O)C[N@H+]2CCC[C@@H](O)C2)CC1 ZINC000584897893 355045057 /nfs/dbraw/zinc/04/50/57/355045057.db2.gz RYTBJXMOIPLSMK-GFCCVEGCSA-N 2 1 285.388 -0.984 50 0 CBAAMP C[NH+](C)[C@H]1CCN(C(=O)CN2CCC[N@@H+](C)CC2)C[C@@H]1O ZINC000584903771 355045584 /nfs/dbraw/zinc/04/55/84/355045584.db2.gz SVIMQTGINOLEJM-KBPBESRZSA-N 2 1 298.431 -0.853 50 0 CBAAMP C[N@H+]1CCN2CCN(C(=O)CC3=CC[NH2+]CC3)C[C@H]2C1 ZINC000244701227 220237979 /nfs/dbraw/zinc/23/79/79/220237979.db2.gz KCKIMGAMJXHQSV-CQSZACIVSA-N 2 1 278.400 -0.246 50 0 CBAAMP C[N@@H+](C[C@@H](O)Cn1cccn1)CC1CC[NH+](CCO)CC1 ZINC000071877580 176286417 /nfs/dbraw/zinc/28/64/17/176286417.db2.gz CQMJUNWGGBZXKT-OAHLLOKOSA-N 2 1 296.415 -0.120 50 0 CBAAMP O=C([C@H]1CCCC[NH2+]1)N1CCC[C@H](N2CC[NH2+]CC2=O)C1 ZINC000186720347 280129441 /nfs/dbraw/zinc/12/94/41/280129441.db2.gz NPFZZLCTYMZJIF-QWHCGFSZSA-N 2 1 294.399 -0.449 50 0 CBAAMP CC1(C)C[C@@H](O)CC[N@@H+](CC(=O)N2CC[NH2+]CC2)C1 ZINC000952968557 614745593 /nfs/dbraw/zinc/74/55/93/614745593.db2.gz HIEHZIXYUDCWPO-LBPRGKRZSA-N 2 1 269.389 -0.099 50 0 CBAAMP C[NH+]1CCN(C(=O)CN2[C@@H]3CC[C@H]2[C@H]2C[NH2+]C[C@H]23)CC1 ZINC000823788536 790854607 /nfs/dbraw/zinc/85/46/07/790854607.db2.gz KNUCDJCSKOBRPD-KPWCQOOUSA-N 2 1 278.400 -0.557 50 0 CBAAMP Cc1c[nH+]ccc1NCCNC(=O)[C@@H]([NH3+])Cc1c[nH]cn1 ZINC000828116129 790875576 /nfs/dbraw/zinc/87/55/76/790875576.db2.gz HDXVMFJUHNFOAU-LBPRGKRZSA-N 2 1 288.355 -0.367 50 0 CBAAMP CN(CC(=O)N1CC[N@H+](C)[C@@H](CCO)C1)C1CC[NH2+]CC1 ZINC000828747264 790892567 /nfs/dbraw/zinc/89/25/67/790892567.db2.gz ONJDOOWGVJXEBI-AWEZNQCLSA-N 2 1 298.431 -0.805 50 0 CBAAMP CN(CC(=O)N1CC[N@@H+](C)[C@@H](CCO)C1)C1CC[NH2+]CC1 ZINC000828747264 790892580 /nfs/dbraw/zinc/89/25/80/790892580.db2.gz ONJDOOWGVJXEBI-AWEZNQCLSA-N 2 1 298.431 -0.805 50 0 CBAAMP C[C@H](CN1CCN(C)CC1)[NH2+]CC1CC[NH+](CCO)CC1 ZINC000828759858 790896310 /nfs/dbraw/zinc/89/63/10/790896310.db2.gz KWDFMBPWFNTASL-OAHLLOKOSA-N 2 1 298.475 -0.084 50 0 CBAAMP CC(C)C[N@H+]1CCN(C(=O)CC[NH3+])C[C@H]1CCO ZINC001506409150 921577859 /nfs/dbraw/zinc/57/78/59/921577859.db2.gz GCUHIDXCWDCVBQ-GFCCVEGCSA-N 2 1 257.378 -0.114 50 0 CBAAMP CC[N@H+](CCO)C[C@@H]1CN(c2nc(N)cc[nH+]2)C[C@@H]1CO ZINC000092045911 180311251 /nfs/dbraw/zinc/31/12/51/180311251.db2.gz QCNUBSKWSAXVDF-VXGBXAGGSA-N 2 1 295.387 -0.582 50 0 CBAAMP CC[N@@H+](CCO)C[C@@H]1CN(c2nc(N)cc[nH+]2)C[C@@H]1CO ZINC000092045911 180311253 /nfs/dbraw/zinc/31/12/53/180311253.db2.gz QCNUBSKWSAXVDF-VXGBXAGGSA-N 2 1 295.387 -0.582 50 0 CBAAMP O=C([C@@H]1C[C@H](O)C[NH2+]1)N1CC[NH+](CC2CC2)CC1 ZINC000037816818 351408041 /nfs/dbraw/zinc/40/80/41/351408041.db2.gz OYXMHRLOHFSKEF-RYUDHWBXSA-N 2 1 253.346 -0.737 50 0 CBAAMP CCNC(=O)[C@@H]1C[C@@H]([NH3+])CN1C(=O)C[N@@H+](C)C1CCCC1 ZINC000067491419 351608530 /nfs/dbraw/zinc/60/85/30/351608530.db2.gz RLZOZNQQXDMJSZ-YPMHNXCESA-N 2 1 296.415 -0.075 50 0 CBAAMP C[N@H+](CC(=O)N1CCC1)CC1CC[NH+](CCO)CC1 ZINC000069967070 351634432 /nfs/dbraw/zinc/63/44/32/351634432.db2.gz ATVFUOURNQAWAL-UHFFFAOYSA-N 2 1 269.389 -0.145 50 0 CBAAMP C[C@@H]1CCCC[N@H+]1CCNC(=O)[C@H]1C[C@H](O)C[NH2+]1 ZINC000299751615 352729124 /nfs/dbraw/zinc/72/91/24/352729124.db2.gz RADWFMNNHQXQGH-GRYCIOLGSA-N 2 1 255.362 -0.300 50 0 CBAAMP C[C@@H]1CCCC[N@H+]1CCNC(=O)[C@@H]1C[C@H](O)C[NH2+]1 ZINC000299751617 200858831 /nfs/dbraw/zinc/85/88/31/200858831.db2.gz RADWFMNNHQXQGH-WOPDTQHZSA-N 2 1 255.362 -0.300 50 0 CBAAMP Cc1ncc2c(c1C[NH2+]C[C@@]1(O)CC[NH2+]C1)CC[NH2+]C2 ZINC000077457185 279158078 /nfs/dbraw/zinc/15/80/78/279158078.db2.gz GSXXGNSAOMOTBK-OAHLLOKOSA-N 3 1 276.384 -0.150 50 0 CBAAMP CCO[C@H]1C[N@@H+](C)C[C@@H]1NC(=O)C1CC[NH2+]CC1 ZINC000534584972 328314954 /nfs/dbraw/zinc/31/49/54/328314954.db2.gz DCTCLTGUUWQYJL-RYUDHWBXSA-N 2 1 255.362 -0.179 50 0 CBAAMP O[C@H]1CCC[N@@H+](CCC[NH2+]C[C@@H]2[C@H]3C[NH2+]C[C@H]32)C1 ZINC000952977205 658361168 /nfs/dbraw/zinc/36/11/68/658361168.db2.gz PKRFEUGAJICKKC-XDQVBPFNSA-N 3 1 253.390 -0.112 50 0 CBAAMP O[C@H]1CCCN(CCC[NH2+]C[C@@H]2[C@H]3C[NH2+]C[C@H]32)C1 ZINC000952977205 658361178 /nfs/dbraw/zinc/36/11/78/658361178.db2.gz PKRFEUGAJICKKC-XDQVBPFNSA-N 2 1 253.390 -0.112 50 0 CBAAMP C[N@H+]1CCCC[C@@H]1CC(=O)NCCN1CC[NH2+]CC1 ZINC000827807191 790869914 /nfs/dbraw/zinc/86/99/14/790869914.db2.gz OPRWTMZYPNHBHD-CYBMUJFWSA-N 2 1 268.405 -0.118 50 0 CBAAMP COCC[N@H+](C)CC(=O)N1CC[C@@H](C[NH+](C)C)C1 ZINC000824405753 884576836 /nfs/dbraw/zinc/57/68/36/884576836.db2.gz STJPKWBWUQDSFB-LBPRGKRZSA-N 2 1 257.378 -0.025 50 0 CBAAMP COCC[N@@H+](C)CC(=O)N1CC[C@@H](C[NH+](C)C)C1 ZINC000824405753 884576850 /nfs/dbraw/zinc/57/68/50/884576850.db2.gz STJPKWBWUQDSFB-LBPRGKRZSA-N 2 1 257.378 -0.025 50 0 CBAAMP O=C([C@H]1C[C@H](O)C[NH2+]1)N1CC[NH+](CC2CC2)CC1 ZINC000037816819 351407881 /nfs/dbraw/zinc/40/78/81/351407881.db2.gz OYXMHRLOHFSKEF-NWDGAFQWSA-N 2 1 253.346 -0.737 50 0 CBAAMP Cc1cc(C)n(CC[NH2+]C[C@@]2(O)CC[NH2+]C2)c(=O)n1 ZINC000072479244 351647970 /nfs/dbraw/zinc/64/79/70/351647970.db2.gz ILMRCDWKZSSRBU-CYBMUJFWSA-N 2 1 266.345 -0.826 50 0 CBAAMP O=c1[nH][nH]c2c1CC[N@H+](C[C@@]1(O)CC[NH2+]C1)CC2 ZINC000077354039 351681825 /nfs/dbraw/zinc/68/18/25/351681825.db2.gz QNEDUOXTYOCZNM-GFCCVEGCSA-N 2 1 252.318 -0.760 50 0 CBAAMP O=c1[nH][nH]c2c1CC[N@@H+](C[C@@]1(O)CC[NH2+]C1)CC2 ZINC000077354039 351681828 /nfs/dbraw/zinc/68/18/28/351681828.db2.gz QNEDUOXTYOCZNM-GFCCVEGCSA-N 2 1 252.318 -0.760 50 0 CBAAMP O=C(NCc1ccc2c(c1)C[NH2+]C2)[C@@H]1COCC[NH2+]1 ZINC000188766659 352158187 /nfs/dbraw/zinc/15/81/87/352158187.db2.gz WOLQHEHVNIWWBD-ZDUSSCGKSA-N 2 1 261.325 -0.106 50 0 CBAAMP C[C@@H]1C[C@H](NC(=O)[C@@H]2C[C@H](O)C[NH2+]2)C[N@H+]1C1CC1 ZINC000299741735 352728093 /nfs/dbraw/zinc/72/80/93/352728093.db2.gz AKAPOVFZMYPARN-QCZKYFFMSA-N 2 1 253.346 -0.549 50 0 CBAAMP C[NH+]1CCC(O)(C(=O)N2CC[N@H+](C)C(C)(C)C2)CC1 ZINC000584887003 355041794 /nfs/dbraw/zinc/04/17/94/355041794.db2.gz LWDCIZKVUNUBHU-UHFFFAOYSA-N 2 1 269.389 -0.004 50 0 CBAAMP C[NH+]1CCC(O)(C(=O)N2CC[N@@H+](C)C(C)(C)C2)CC1 ZINC000584887003 355041796 /nfs/dbraw/zinc/04/17/96/355041796.db2.gz LWDCIZKVUNUBHU-UHFFFAOYSA-N 2 1 269.389 -0.004 50 0 CBAAMP C[NH+]1CCC(O)(C(=O)NC[C@H]2CCC[N@@H+](C)C2)CC1 ZINC000584888797 355042606 /nfs/dbraw/zinc/04/26/06/355042606.db2.gz SCKWVBXWMWVXNX-GFCCVEGCSA-N 2 1 269.389 -0.099 50 0 CBAAMP CN1CCC[NH2+]CCN(CC[NH3+])CCC[N@@H+](C)CC1 ZINC000068604152 372766714 /nfs/dbraw/zinc/76/67/14/372766714.db2.gz RHIUGGYIKVJTKH-UHFFFAOYSA-N 3 1 271.453 -0.506 50 0 CBAAMP Cc1cn(CC[NH2+]Cc2nnc([C@H]3C[C@@H]([NH3+])C3)n2C)nn1 ZINC000220189456 372871202 /nfs/dbraw/zinc/87/12/02/372871202.db2.gz FWRDZKIHRLRLSN-XYPYZODXSA-N 2 1 290.375 -0.290 50 0 CBAAMP Nc1nc(N2CCOC[C@@](O)(C[NH+]3CCCC3)C2)cc[nH+]1 ZINC000077489887 177274658 /nfs/dbraw/zinc/27/46/58/177274658.db2.gz GYCOYNVMRPBVIG-CQSZACIVSA-N 2 1 293.371 -0.278 50 0 CBAAMP Nc1nc(CCC[NH2+]C[C@]2(O)C[NH2+]CCOC2)cs1 ZINC000077522416 177277815 /nfs/dbraw/zinc/27/78/15/177277815.db2.gz OBZGWYMMDYGILY-LBPRGKRZSA-N 2 1 286.401 -0.402 50 0 CBAAMP C[NH+](C)C[C@@H]1CC[N@H+](Cc2cnc(N)nc2)C[C@H]1O ZINC000584886446 544606455 /nfs/dbraw/zinc/60/64/55/544606455.db2.gz QZDGLQKSNZVVAT-NWDGAFQWSA-N 2 1 265.361 -0.197 50 0 CBAAMP C[NH+](C)C[C@@H]1CC[N@@H+](Cc2cnc(N)nc2)C[C@H]1O ZINC000584886446 544606459 /nfs/dbraw/zinc/60/64/59/544606459.db2.gz QZDGLQKSNZVVAT-NWDGAFQWSA-N 2 1 265.361 -0.197 50 0 CBAAMP COCC[N@H+](C)CC(=O)N1C[C@H]2[C@H](C[NH+](C)C)[C@H]2C1 ZINC000670444738 544790341 /nfs/dbraw/zinc/79/03/41/544790341.db2.gz JOXNRELSNCIDIN-XYYAHUGASA-N 2 1 269.389 -0.169 50 0 CBAAMP COCC[N@@H+](C)CC(=O)N1C[C@H]2[C@H](C[NH+](C)C)[C@H]2C1 ZINC000670444738 544790343 /nfs/dbraw/zinc/79/03/43/544790343.db2.gz JOXNRELSNCIDIN-XYYAHUGASA-N 2 1 269.389 -0.169 50 0 CBAAMP Cc1c[nH+]c(N)nc1N1CCN([C@H]2CC[NH2+]C2)CC1 ZINC000091381497 279014114 /nfs/dbraw/zinc/01/41/14/279014114.db2.gz IKEDGMHTEWUWKY-NSHDSACASA-N 2 1 262.361 -0.149 50 0 CBAAMP CC[N@@H+](C[C@H]1[C@@H]2C[NH2+]C[C@H]12)[C@@H]1CCS(=O)(=O)C1 ZINC000952969543 615064325 /nfs/dbraw/zinc/06/43/25/615064325.db2.gz OBKQHLRZFWWJOL-WYUUTHIRSA-N 2 1 258.387 -0.039 50 0 CBAAMP C[N@H+]1CCOC[C@@H](CNC(=O)C2CC[NH2+]CC2)C1 ZINC000823801384 790855137 /nfs/dbraw/zinc/85/51/37/790855137.db2.gz YIAMILPPBXCJKY-NSHDSACASA-N 2 1 255.362 -0.320 50 0 CBAAMP CN(CC(=O)N1CC[N@H+](C)[C@H](CCO)C1)C1CC[NH2+]CC1 ZINC000828747266 790893565 /nfs/dbraw/zinc/89/35/65/790893565.db2.gz ONJDOOWGVJXEBI-CQSZACIVSA-N 2 1 298.431 -0.805 50 0 CBAAMP CN(CC(=O)N1CC[N@@H+](C)[C@H](CCO)C1)C1CC[NH2+]CC1 ZINC000828747266 790893574 /nfs/dbraw/zinc/89/35/74/790893574.db2.gz ONJDOOWGVJXEBI-CQSZACIVSA-N 2 1 298.431 -0.805 50 0 CBAAMP COCC[N@H+](C)CC(=O)N1CC[C@H](C[NH+](C)C)C1 ZINC000824405752 884575352 /nfs/dbraw/zinc/57/53/52/884575352.db2.gz STJPKWBWUQDSFB-GFCCVEGCSA-N 2 1 257.378 -0.025 50 0 CBAAMP COCC[N@@H+](C)CC(=O)N1CC[C@H](C[NH+](C)C)C1 ZINC000824405752 884575363 /nfs/dbraw/zinc/57/53/63/884575363.db2.gz STJPKWBWUQDSFB-GFCCVEGCSA-N 2 1 257.378 -0.025 50 0 CBAAMP CC(C)[N@H+]1CCCN(C(=O)[C@@H]2C[C@@H](O)C[NH2+]2)CC1 ZINC001506401414 921574756 /nfs/dbraw/zinc/57/47/56/921574756.db2.gz ZYWAOUVJQJGODX-NEPJUHHUSA-N 2 1 255.362 -0.348 50 0 CBAAMP CC(C)C[N@H+]1CCN(C(=O)CC[NH3+])C[C@@H]1CCO ZINC001506409180 921577542 /nfs/dbraw/zinc/57/75/42/921577542.db2.gz GCUHIDXCWDCVBQ-LBPRGKRZSA-N 2 1 257.378 -0.114 50 0 CBAAMP C[NH2+]CC(=O)N1CC[N@H+](Cc2ccccc2)C[C@@H](O)C1 ZINC000095528833 185004710 /nfs/dbraw/zinc/00/47/10/185004710.db2.gz OMANTZNJJBTPTF-CQSZACIVSA-N 2 1 277.368 -0.089 50 0 CBAAMP C[NH2+]CC(=O)N1CC[N@@H+](Cc2ccccc2)C[C@@H](O)C1 ZINC000095528833 185004711 /nfs/dbraw/zinc/00/47/11/185004711.db2.gz OMANTZNJJBTPTF-CQSZACIVSA-N 2 1 277.368 -0.089 50 0 CBAAMP C[N@H+]1CCC2(C1)CCN(C(=O)CN1CC[NH2+]CC1)CC2 ZINC000065394703 351589388 /nfs/dbraw/zinc/58/93/88/351589388.db2.gz MDBFZMFYYFEVLD-UHFFFAOYSA-N 2 1 280.416 -0.164 50 0 CBAAMP CNC(=O)[C@@H]1C[C@H]([NH3+])CN1C(=O)CCCn1cc[nH+]c1C ZINC000067934746 351613037 /nfs/dbraw/zinc/61/30/37/351613037.db2.gz MCMWUDLXLPDHHG-RYUDHWBXSA-N 2 1 293.371 -0.354 50 0 CBAAMP C[N@H+]1CCCN(C(=O)[C@@H]2CCC[NH+](CC(N)=O)C2)CC1 ZINC000067895503 351613158 /nfs/dbraw/zinc/61/31/58/351613158.db2.gz OFHTVXNDHKTAEV-GFCCVEGCSA-N 2 1 282.388 -0.652 50 0 CBAAMP C[NH+]1CCCN(C(=O)[C@@H]2CCC[N@H+](CC(N)=O)C2)CC1 ZINC000067895503 351613164 /nfs/dbraw/zinc/61/31/64/351613164.db2.gz OFHTVXNDHKTAEV-GFCCVEGCSA-N 2 1 282.388 -0.652 50 0 CBAAMP C[NH+]1CCCN(C(=O)[C@@H]2CCC[N@@H+](CC(N)=O)C2)CC1 ZINC000067895503 351613168 /nfs/dbraw/zinc/61/31/68/351613168.db2.gz OFHTVXNDHKTAEV-GFCCVEGCSA-N 2 1 282.388 -0.652 50 0 CBAAMP CNC(=O)[C@@H]1C[C@@H](n2cc(C[NH+]3CCCC3)nn2)C[NH2+]1 ZINC000067723477 351611167 /nfs/dbraw/zinc/61/11/67/351611167.db2.gz PPPDIXNSDPKMDA-NEPJUHHUSA-N 2 1 278.360 -0.477 50 0 CBAAMP O=c1[nH][nH]c2c1CC[N@H+](C[C@]1(O)CC[NH2+]C1)CC2 ZINC000077354037 351681592 /nfs/dbraw/zinc/68/15/92/351681592.db2.gz QNEDUOXTYOCZNM-LBPRGKRZSA-N 2 1 252.318 -0.760 50 0 CBAAMP O=c1[nH][nH]c2c1CC[N@@H+](C[C@]1(O)CC[NH2+]C1)CC2 ZINC000077354037 351681596 /nfs/dbraw/zinc/68/15/96/351681596.db2.gz QNEDUOXTYOCZNM-LBPRGKRZSA-N 2 1 252.318 -0.760 50 0 CBAAMP C[N@@H+]1CCCC[C@@H]1CC(=O)N1CC[NH+](CCC(N)=O)CC1 ZINC000584899149 355044789 /nfs/dbraw/zinc/04/47/89/355044789.db2.gz SBTONUINQDPUIY-CYBMUJFWSA-N 2 1 296.415 -0.120 50 0 CBAAMP C[N@H+]1CCCC[C@@H]1CC(=O)N1CC[NH+](CCC(N)=O)CC1 ZINC000584899149 355044791 /nfs/dbraw/zinc/04/47/91/355044791.db2.gz SBTONUINQDPUIY-CYBMUJFWSA-N 2 1 296.415 -0.120 50 0 CBAAMP O[C@@]1(C[NH2+]Cc2cccnc2-n2cncn2)CC[NH2+]C1 ZINC000077470587 177272101 /nfs/dbraw/zinc/27/21/01/177272101.db2.gz AYAZWRZGCCLPKP-ZDUSSCGKSA-N 2 1 274.328 -0.524 50 0 CBAAMP CCC[N@H+]1CCCN(C(=O)[C@@H]2C[NH2+]CCO2)CC1 ZINC000370782822 420188083 /nfs/dbraw/zinc/18/80/83/420188083.db2.gz VICPBMIWDOFJSR-LBPRGKRZSA-N 2 1 255.362 -0.081 50 0 CBAAMP CCS(=O)(=O)NC[C@H](C)[N@H+]1C[C@H]2CC[C@@H](C1)[C@H]2[NH3+] ZINC000426472574 656169196 /nfs/dbraw/zinc/16/91/96/656169196.db2.gz BDEUGSQRLPIUHC-NNYUYHANSA-N 2 1 275.418 -0.017 50 0 CBAAMP CCS(=O)(=O)NC[C@H](C)[N@@H+]1C[C@H]2CC[C@@H](C1)[C@H]2[NH3+] ZINC000426472574 656169199 /nfs/dbraw/zinc/16/91/99/656169199.db2.gz BDEUGSQRLPIUHC-NNYUYHANSA-N 2 1 275.418 -0.017 50 0 CBAAMP CN(CC(=O)NC[C@@H]1COCC[N@@H+](C)C1)C1CC[NH2+]CC1 ZINC000823801050 790853643 /nfs/dbraw/zinc/85/36/43/790853643.db2.gz JWKVCHKHKJWMMJ-ZDUSSCGKSA-N 2 1 298.431 -0.635 50 0 CBAAMP [NH3+]CCCC[C@@H]1NC(=O)[C@H]2C[N@@H+](CC3CC3)CCN2C1=O ZINC000014742021 351340770 /nfs/dbraw/zinc/34/07/70/351340770.db2.gz HULVGESYDQHNIN-QWHCGFSZSA-N 2 1 294.399 -0.463 50 0 CBAAMP O=C([C@@H]1C[C@@H](O)C[NH2+]1)N1CC[NH+](CC2CC2)CC1 ZINC000037816820 351407896 /nfs/dbraw/zinc/40/78/96/351407896.db2.gz OYXMHRLOHFSKEF-NEPJUHHUSA-N 2 1 253.346 -0.737 50 0 CBAAMP C[N@H+](CC1CC[NH+](CCO)CC1)[C@H]1CCOC1=O ZINC000078777032 351686163 /nfs/dbraw/zinc/68/61/63/351686163.db2.gz MXUJATWEDOMGQU-LBPRGKRZSA-N 2 1 256.346 -0.062 50 0 CBAAMP C[N@@H+](CC1CC[NH+](CCO)CC1)[C@H]1CCOC1=O ZINC000078777032 351686166 /nfs/dbraw/zinc/68/61/66/351686166.db2.gz MXUJATWEDOMGQU-LBPRGKRZSA-N 2 1 256.346 -0.062 50 0 CBAAMP OC[C@@H]1CCC[NH+]1CC1(C[N@@H+]2CCC[C@H]2CO)COC1 ZINC000078876310 351687826 /nfs/dbraw/zinc/68/78/26/351687826.db2.gz FFJVNPDOYHSXSC-KBPBESRZSA-N 2 1 284.400 -0.084 50 0 CBAAMP O=C(C[C@@H]1CC[NH2+]C1)NCCC[NH+]1CCOCC1 ZINC000089741404 351733126 /nfs/dbraw/zinc/73/31/26/351733126.db2.gz MHOSDZKMOIRTOI-LBPRGKRZSA-N 2 1 255.362 -0.176 50 0 CBAAMP Cc1c[nH+]ccc1N1CC[NH+](C[C@@H](O)CO)CC1 ZINC000097716830 351779498 /nfs/dbraw/zinc/77/94/98/351779498.db2.gz MPMCEBCTHOTCRX-GFCCVEGCSA-N 2 1 251.330 -0.135 50 0 CBAAMP Cc1nc[nH]c1CN1CCN[C@@H]2CS(=O)(=O)C[C@H]21 ZINC000248012465 352350652 /nfs/dbraw/zinc/35/06/52/352350652.db2.gz GKJKIBYCWYDALC-GHMZBOCLSA-N 2 1 270.358 -0.711 50 0 CBAAMP C[C@@H]1CCCC[N@H+]1CCNC(=O)[C@H]1C[C@@H](O)C[NH2+]1 ZINC000299751616 352729039 /nfs/dbraw/zinc/72/90/39/352729039.db2.gz RADWFMNNHQXQGH-IJLUTSLNSA-N 2 1 255.362 -0.300 50 0 CBAAMP C[N@H+]1CCC[C@H](C(=O)NCc2nnc3n2CC[NH2+]CC3)C1 ZINC000299798120 352730741 /nfs/dbraw/zinc/73/07/41/352730741.db2.gz VLESHZUSIARVPJ-NSHDSACASA-N 2 1 292.387 -0.618 50 0 CBAAMP CC(C)[N@H+]1CC[C@H](CNC(=O)CN2CC[NH2+]CC2)C1 ZINC000044364699 175167722 /nfs/dbraw/zinc/16/77/22/175167722.db2.gz BYEQUQPJAILLKG-CYBMUJFWSA-N 2 1 268.405 -0.262 50 0 CBAAMP CCC[N@H+]1CCCN(C(=O)[C@H]2C[NH2+]CCO2)CC1 ZINC000364147310 420030131 /nfs/dbraw/zinc/03/01/31/420030131.db2.gz VICPBMIWDOFJSR-GFCCVEGCSA-N 2 1 255.362 -0.081 50 0 CBAAMP CC1(C)C[N@H+](CCNC(=O)C[C@]2(O)CCC[NH2+]C2)CCO1 ZINC000888096431 584483051 /nfs/dbraw/zinc/48/30/51/584483051.db2.gz GCIDEKCVCWHIAD-OAHLLOKOSA-N 2 1 299.415 -0.282 50 0 CBAAMP CC1(C)C[N@@H+](CCNC(=O)C[C@]2(O)CCC[NH2+]C2)CCO1 ZINC000888096431 584483053 /nfs/dbraw/zinc/48/30/53/584483053.db2.gz GCIDEKCVCWHIAD-OAHLLOKOSA-N 2 1 299.415 -0.282 50 0 CBAAMP C[NH+]1CCN([C@H]2COC[C@@H]2[NH2+]C2CCOCC2)CC1 ZINC000823792757 790855330 /nfs/dbraw/zinc/85/53/30/790855330.db2.gz OBLCMKBXOHJGBH-KBPBESRZSA-N 2 1 269.389 -0.230 50 0 CBAAMP OCCNc1cc(NCC[N@H+]2CCC[C@@H](CO)C2)ncn1 ZINC000828767793 790897067 /nfs/dbraw/zinc/89/70/67/790897067.db2.gz OGKOLOCWDNNPLH-GFCCVEGCSA-N 2 1 295.387 -0.003 50 0 CBAAMP C[N@H+]1CCN2CCN(C(=O)C3(C)CC[NH2+]CC3)C[C@@H]2C1 ZINC000106271073 186106180 /nfs/dbraw/zinc/10/61/80/186106180.db2.gz POSWOPHCYYOQIF-ZDUSSCGKSA-N 2 1 280.416 -0.166 50 0 CBAAMP CC(C)C[N@H+]1CCCN(C(=O)[C@@H]2C[C@@H]([NH3+])CN2)CC1 ZINC000067541555 351607832 /nfs/dbraw/zinc/60/78/32/351607832.db2.gz NVPARXOPUWWJQL-OLZOCXBDSA-N 2 1 268.405 -0.134 50 0 CBAAMP CC(C)C[N@@H+]1CCCN(C(=O)[C@@H]2C[C@@H](N)C[NH2+]2)CC1 ZINC000067541555 351607835 /nfs/dbraw/zinc/60/78/35/351607835.db2.gz NVPARXOPUWWJQL-OLZOCXBDSA-N 2 1 268.405 -0.134 50 0 CBAAMP CC(C)C[N@H+]1CCCN(C(=O)[C@@H]2C[C@@H](N)C[NH2+]2)CC1 ZINC000067541555 351607840 /nfs/dbraw/zinc/60/78/40/351607840.db2.gz NVPARXOPUWWJQL-OLZOCXBDSA-N 2 1 268.405 -0.134 50 0 CBAAMP COC(=O)CN1CCC([NH2+][C@@H]2CCC[NH2+]C2)CC1 ZINC000067688942 351609749 /nfs/dbraw/zinc/60/97/49/351609749.db2.gz UUEGWQKLYBVVIG-GFCCVEGCSA-N 2 1 255.362 -0.035 50 0 CBAAMP CCNC(=O)[C@@H]1C[C@@H]([NH3+])CN1C(=O)CCn1cc[nH+]c1C ZINC000067740298 351610966 /nfs/dbraw/zinc/61/09/66/351610966.db2.gz OLZCRIGCWYZQPJ-NEPJUHHUSA-N 2 1 293.371 -0.354 50 0 CBAAMP C[NH+]1CCN([C@H]2COC[C@@H]2NC(=O)C2CC[NH2+]CC2)CC1 ZINC000584884844 355041926 /nfs/dbraw/zinc/04/19/26/355041926.db2.gz PVWXAIPSCOUMHH-KBPBESRZSA-N 2 1 296.415 -0.883 50 0 CBAAMP C[NH+]1CCC(O)(C(=O)NC[C@@H]2CCC[N@@H+](C)C2)CC1 ZINC000584888798 355042779 /nfs/dbraw/zinc/04/27/79/355042779.db2.gz SCKWVBXWMWVXNX-LBPRGKRZSA-N 2 1 269.389 -0.099 50 0 CBAAMP [NH3+]C[C@]1(O)C2CN3CC1(c1ccccc1)C[N@@H+](C2)CC3 ZINC000022034951 372757510 /nfs/dbraw/zinc/75/75/10/372757510.db2.gz NVWYIFXXNZSWJO-GPANFISMSA-N 2 1 273.380 -0.125 50 0 CBAAMP Cn1ccnc1SCC[NH2+]C[C@]1(O)C[NH2+]CCOC1 ZINC000077426578 177265713 /nfs/dbraw/zinc/26/57/13/177265713.db2.gz OJJKOYULNDHRJC-GFCCVEGCSA-N 2 1 286.401 -0.547 50 0 CBAAMP O[C@]1(C[NH2+]Cc2cccnc2-n2cncn2)CC[NH2+]C1 ZINC000077470588 177271732 /nfs/dbraw/zinc/27/17/32/177271732.db2.gz AYAZWRZGCCLPKP-CYBMUJFWSA-N 2 1 274.328 -0.524 50 0 CBAAMP CC[N@@H+](C[C@H]1[C@@H]2C[NH2+]C[C@H]12)[C@H]1CCS(=O)(=O)C1 ZINC000952969538 615064541 /nfs/dbraw/zinc/06/45/41/615064541.db2.gz OBKQHLRZFWWJOL-NNYUYHANSA-N 2 1 258.387 -0.039 50 0 CBAAMP CCS(=O)(=O)NC[C@@H](C)[N@H+]1C[C@H]2CC[C@@H](C1)[C@H]2[NH3+] ZINC000426472578 656168818 /nfs/dbraw/zinc/16/88/18/656168818.db2.gz BDEUGSQRLPIUHC-WYUUTHIRSA-N 2 1 275.418 -0.017 50 0 CBAAMP CCS(=O)(=O)NC[C@@H](C)[N@@H+]1C[C@H]2CC[C@@H](C1)[C@H]2[NH3+] ZINC000426472578 656168820 /nfs/dbraw/zinc/16/88/20/656168820.db2.gz BDEUGSQRLPIUHC-WYUUTHIRSA-N 2 1 275.418 -0.017 50 0 CBAAMP OCCNc1cc(NCC[N@H+]2CCC[C@H](CO)C2)ncn1 ZINC000828767794 790895492 /nfs/dbraw/zinc/89/54/92/790895492.db2.gz OGKOLOCWDNNPLH-LBPRGKRZSA-N 2 1 295.387 -0.003 50 0 CBAAMP O=C(C[C@H]1CC[NH2+]C1)NCCC[NH+]1CCOCC1 ZINC000089741405 351733019 /nfs/dbraw/zinc/73/30/19/351733019.db2.gz MHOSDZKMOIRTOI-GFCCVEGCSA-N 2 1 255.362 -0.176 50 0 CBAAMP CC[C@H]([NH3+])C(=O)N(C)CCC[NH+]1CCN(C)CC1 ZINC000195554249 352227500 /nfs/dbraw/zinc/22/75/00/352227500.db2.gz ZZTMQLPHHGQLQI-LBPRGKRZSA-N 2 1 256.394 -0.180 50 0 CBAAMP O[C@@]1(C[NH2+]CCCn2ccnc2)C[NH2+]CCOC1 ZINC000077517825 177277773 /nfs/dbraw/zinc/27/77/73/177277773.db2.gz UFBMTEREPMYPJQ-LBPRGKRZSA-N 2 1 254.334 -0.786 50 0 CBAAMP Cc1ncc2c(c1C[NH2+]C[C@]1(O)CC[NH2+]C1)CC[NH2+]C2 ZINC000077457184 279158156 /nfs/dbraw/zinc/15/81/56/279158156.db2.gz GSXXGNSAOMOTBK-HNNXBMFYSA-N 3 1 276.384 -0.150 50 0 CBAAMP O=C1NCCN1CC[NH2+]C[C@]1(O)CCC[N@H+]2CCCC[C@@H]21 ZINC000063848898 790345200 /nfs/dbraw/zinc/34/52/00/790345200.db2.gz DQCYJWNWGZOLOX-UKRRQHHQSA-N 2 1 296.415 -0.019 50 0 CBAAMP O=C(C[N@@H+]1CCC[C@@H](O)C1)N1[C@@H]2CC[C@H]1[C@H]1C[NH2+]C[C@H]12 ZINC000828627470 790880423 /nfs/dbraw/zinc/88/04/23/790880423.db2.gz YQUJJCNADXOWOE-RGDJUOJXSA-N 2 1 279.384 -0.348 50 0 CBAAMP CN(C[C@H]1CCC[N@H+]1C)c1nc2c(c(=O)[nH]1)CC[NH2+]CC2 ZINC000063855794 351585061 /nfs/dbraw/zinc/58/50/61/351585061.db2.gz FUBRJXGXUIWQBU-LLVKDONJSA-N 2 1 291.399 -0.012 50 0 CBAAMP CC1CC[NH+](C[C@@H](O)CN2CC[NH+](CCO)CC2)CC1 ZINC000065167218 351587136 /nfs/dbraw/zinc/58/71/36/351587136.db2.gz IKQDDPVHYCKELL-OAHLLOKOSA-N 2 1 285.432 -0.311 50 0 CBAAMP C[N@H+]1CCCN(C(=O)[C@H]2CCC[NH+](CC(N)=O)C2)CC1 ZINC000067895506 351613253 /nfs/dbraw/zinc/61/32/53/351613253.db2.gz OFHTVXNDHKTAEV-LBPRGKRZSA-N 2 1 282.388 -0.652 50 0 CBAAMP C[NH+]1CCCN(C(=O)[C@H]2CCC[N@H+](CC(N)=O)C2)CC1 ZINC000067895506 351613255 /nfs/dbraw/zinc/61/32/55/351613255.db2.gz OFHTVXNDHKTAEV-LBPRGKRZSA-N 2 1 282.388 -0.652 50 0 CBAAMP C[NH+]1CCCN(C(=O)[C@H]2CCC[N@@H+](CC(N)=O)C2)CC1 ZINC000067895506 351613257 /nfs/dbraw/zinc/61/32/57/351613257.db2.gz OFHTVXNDHKTAEV-LBPRGKRZSA-N 2 1 282.388 -0.652 50 0 CBAAMP CCNC(=O)[C@@H]1C[C@H]([NH3+])CN1C(=O)C[N@@H+](C)C1CCCC1 ZINC000067739980 351610406 /nfs/dbraw/zinc/61/04/06/351610406.db2.gz RLZOZNQQXDMJSZ-AAEUAGOBSA-N 2 1 296.415 -0.075 50 0 CBAAMP C[NH+]1CCN(c2ncccc2CNC2=[NH+]CCN2)CC1 ZINC000058326843 351558494 /nfs/dbraw/zinc/55/84/94/351558494.db2.gz KUZNTPPEPIGTIU-UHFFFAOYSA-N 2 1 274.372 -0.118 50 0 CBAAMP CN1CCC[N@@H+](C)CCN(CC[NH3+])CCC[NH+](C)CC1 ZINC000068605121 351620530 /nfs/dbraw/zinc/62/05/30/351620530.db2.gz JEQMNARQSTUDCJ-UHFFFAOYSA-N 3 1 285.480 -0.164 50 0 CBAAMP CN1CCC[NH+](C)CCN(CC[NH3+])CCC[N@H+](C)CC1 ZINC000068605121 351620538 /nfs/dbraw/zinc/62/05/38/351620538.db2.gz JEQMNARQSTUDCJ-UHFFFAOYSA-N 3 1 285.480 -0.164 50 0 CBAAMP CN1CCC[NH+](C)CCN(CC[NH3+])CCC[N@@H+](C)CC1 ZINC000068605121 351620542 /nfs/dbraw/zinc/62/05/42/351620542.db2.gz JEQMNARQSTUDCJ-UHFFFAOYSA-N 3 1 285.480 -0.164 50 0 CBAAMP C[N@@H+]1CCO[C@@H]2CN(c3cc[nH+]cc3C(N)=O)C[C@@H]21 ZINC000299749674 352728874 /nfs/dbraw/zinc/72/88/74/352728874.db2.gz LHDABIWYTXYBHS-NWDGAFQWSA-N 2 1 262.313 -0.300 50 0 CBAAMP C[N@H+]1CCO[C@@H]2CN(c3cc[nH+]cc3C(N)=O)C[C@@H]21 ZINC000299749674 352728877 /nfs/dbraw/zinc/72/88/77/352728877.db2.gz LHDABIWYTXYBHS-NWDGAFQWSA-N 2 1 262.313 -0.300 50 0 CBAAMP CN(CC[NH+]1CCCC1)C(=O)C[N@@H+]1CCC[C@H](O)C1 ZINC000584887614 355042671 /nfs/dbraw/zinc/04/26/71/355042671.db2.gz MOUMWTAFVRFKTD-ZDUSSCGKSA-N 2 1 269.389 -0.003 50 0 CBAAMP CN(CC[NH+]1CCCC1)C(=O)C[N@H+]1CCC[C@H](O)C1 ZINC000584887614 355042672 /nfs/dbraw/zinc/04/26/72/355042672.db2.gz MOUMWTAFVRFKTD-ZDUSSCGKSA-N 2 1 269.389 -0.003 50 0 CBAAMP C[NH+]1CCC(O)(CNC(=O)CN2CCC[N@@H+](C)CC2)CC1 ZINC000584895418 355044042 /nfs/dbraw/zinc/04/40/42/355044042.db2.gz OXFUJANMPMRTDI-UHFFFAOYSA-N 2 1 298.431 -0.803 50 0 CBAAMP NC(=[NH2+])NCCC[NH+]1CCN(c2ncccn2)CC1 ZINC000058185088 283262284 /nfs/dbraw/zinc/26/22/84/283262284.db2.gz KVAKHALQCLFXOP-UHFFFAOYSA-N 2 1 263.349 -0.528 50 0 CBAAMP C[N@H+]1CCCN(c2cnn(C[C@@H]3CC[NH2+]C3)c(=O)c2)CC1 ZINC000020535832 171241173 /nfs/dbraw/zinc/24/11/73/171241173.db2.gz MSRHISMNFICWLB-CYBMUJFWSA-N 2 1 291.399 -0.005 50 0 CBAAMP C[N@@H+](C[C@H](O)Cn1cccn1)CC1CC[NH+](CCO)CC1 ZINC000071877579 176286505 /nfs/dbraw/zinc/28/65/05/176286505.db2.gz CQMJUNWGGBZXKT-HNNXBMFYSA-N 2 1 296.415 -0.120 50 0 CBAAMP O=C1NC(=O)[C@@H]2C[N@H+](Cc3cc4n(n3)CCC[NH2+]C4)C[C@H]12 ZINC000072145573 176324902 /nfs/dbraw/zinc/32/49/02/176324902.db2.gz YAAKTIHNENBKGK-TXEJJXNPSA-N 2 1 289.339 -0.919 50 0 CBAAMP O=C1NC(=O)[C@@H]2C[N@@H+](Cc3cc4n(n3)CCC[NH2+]C4)C[C@H]12 ZINC000072145573 176324904 /nfs/dbraw/zinc/32/49/04/176324904.db2.gz YAAKTIHNENBKGK-TXEJJXNPSA-N 2 1 289.339 -0.919 50 0 CBAAMP C[C@@H]1C[NH+](C(C)(C)CNC(=O)[C@@H]2C[C@H](O)C[NH2+]2)C[C@@H](C)O1 ZINC000358901030 419931329 /nfs/dbraw/zinc/93/13/29/419931329.db2.gz QMWHDPZHPWWJMK-NDBYEHHHSA-N 2 1 299.415 -0.287 50 0 CBAAMP C[N@H+]1CCN2CCN(C(=O)CC3=CC[NH2+]CC3)C[C@@H]2C1 ZINC000065388173 290060804 /nfs/dbraw/zinc/06/08/04/290060804.db2.gz KCKIMGAMJXHQSV-AWEZNQCLSA-N 2 1 278.400 -0.246 50 0 CBAAMP O=C(C[N@H+]1CCC[C@H](O)C1)NCCc1ncc[nH]1 ZINC000534589454 328317396 /nfs/dbraw/zinc/31/73/96/328317396.db2.gz DFDOGEJDUFJFIC-JTQLQIEISA-N 2 1 252.318 -0.475 50 0 CBAAMP C[NH+](C)Cc1ccc(C(=O)N[C@H]2C[NH2+]CC[C@H]2O)o1 ZINC000534656730 328340428 /nfs/dbraw/zinc/34/04/28/328340428.db2.gz DVBMWEMOSZDCAJ-WDEREUQCSA-N 2 1 267.329 -0.206 50 0 CBAAMP CC[N@H+]1C[C@H](NC(=O)C2CC[NH2+]CC2)[C@@H](OC)C1 ZINC000534657130 328340822 /nfs/dbraw/zinc/34/08/22/328340822.db2.gz HIJHXJQJDKPOKA-RYUDHWBXSA-N 2 1 255.362 -0.179 50 0 CBAAMP CN(CC(=O)N(C)[C@@H]1CC[N@@H+](C)C1)C1CC[NH2+]CC1 ZINC000534662640 328350293 /nfs/dbraw/zinc/35/02/93/328350293.db2.gz ZCEYJLBZXHUPGF-CYBMUJFWSA-N 2 1 268.405 -0.167 50 0 CBAAMP CN(C)C(=O)CN1CCC[N@@H+](C[C@H]2[C@@H]3C[NH2+]C[C@H]23)CC1 ZINC000952977503 615961525 /nfs/dbraw/zinc/96/15/25/615961525.db2.gz VVUSOZHPKPLGCW-WDNDVIMCSA-N 2 1 280.416 -0.452 50 0 CBAAMP