smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(C)(C)c1nnc(C(=O)[C@@H]2CCC[NH2+]2)o1 ZINC000005950679 187248514 /nfs/dbraw/zinc/24/85/14/187248514.db2.gz YUKGJYBQODPVBL-ZETCQYMHSA-N 1 0 223.276 1.302 1 0 in-vivo BDAFRO CC1(C)c2ccccc2CCN1CC1=[NH+]CCN1 ZINC000027657293 187255703 /nfs/dbraw/zinc/25/57/03/187255703.db2.gz PRADJNSKODTRLS-UHFFFAOYSA-N 1 0 243.354 1.782 1 0 BDAFRO C[NH+](C)CCOc1cc(-c2cn[nH]c2)ccc1N ZINC000040414335 187263202 /nfs/dbraw/zinc/26/32/02/187263202.db2.gz QLQDFBOLZONHCZ-UHFFFAOYSA-N 1 0 246.314 1.599 1 0 BDAFRO CC(=O)SCC[C@H](C[NH+](C)C)SC(C)=O ZINC000098085600 187290312 /nfs/dbraw/zinc/29/03/12/187290312.db2.gz PLMGSOICBGBPPB-SNVBAGLBSA-N 1 0 249.401 1.866 1 0 BDAFRO Cc1csc2n1c1ccccc1c(=O)[n+]2C ZINC000001636468 179799466 /nfs/dbraw/zinc/79/94/66/179799466.db2.gz YNACORSIAONMTC-UHFFFAOYSA-N 1 0 231.300 1.647 1 0 BDAFRO Cc1ncccc1OC[C@H]1CCC[N@H+]1C ZINC000013605354 180227817 /nfs/dbraw/zinc/22/78/17/180227817.db2.gz RJVWDVTXZQWCCU-LLVKDONJSA-N 1 0 206.289 1.863 1 0 BDAFRO Cn1c2ccc(O)cc2c2cc[n+](C)cc21 ZINC000036287015 180626723 /nfs/dbraw/zinc/62/67/23/180626723.db2.gz OEJPDCAOADNKRJ-UHFFFAOYSA-O 1 0 213.260 1.862 1 0 in-vivo BDAFRO O=C(O[C@@H]1C[C@H]2CC[C@@H](C1)[NH2+]2)c1cccnc1 ZINC000100075334 182607853 /nfs/dbraw/zinc/60/78/53/182607853.db2.gz RSRVCWVHJIBRGD-ZSBIGDGJSA-N 1 0 232.283 1.521 1 0 BDAFRO O=c1ccc2cc3c(cc2[nH]1)[C@@H]1C[C@H]3C[NH2+]C1 ZINC000028528259 183000850 /nfs/dbraw/zinc/00/08/50/183000850.db2.gz SMACJRJUIUCUKX-VHSXEESVSA-N 1 0 226.279 1.702 1 0 BDAFRO S=c1cccc2n1C[C@H]1C[NH2+]C[C@@H]2C1 ZINC000026174059 183314612 /nfs/dbraw/zinc/31/46/12/183314612.db2.gz SXRPRXJTRLBYNK-BDAKNGLRSA-N 1 0 206.314 1.924 1 0 BDAFRO [NH3+]CCc1nnc(-c2cc3ccccc3[nH]2)o1 ZINC000083356005 384760810 /nfs/dbraw/zinc/76/08/10/384760810.db2.gz DEBDZQIEJHZYCX-UHFFFAOYSA-N 1 0 228.255 1.719 2 0 BDAFRO Fc1ccc2nc(N3CC[NH2+]CC3)cnc2c1 ZINC000025967786 132333330 /nfs/dbraw/zinc/33/33/30/132333330.db2.gz NMCQXDJTORJDTL-UHFFFAOYSA-N 1 0 232.262 1.179 1 0 BDAFRO CC(=O)c1ccccc1O[C@@H](C)C1=[NH+]CCN1 ZINC000073312442 166482689 /nfs/dbraw/zinc/48/26/89/166482689.db2.gz LHYRGWVECGKEOM-JTQLQIEISA-N 1 0 232.283 1.658 1 0 BDAFRO CC(C)OC(=O)[C@@]1(c2ccccc2)C[C@@H]1C[NH3+] ZINC000026961907 167168396 /nfs/dbraw/zinc/16/83/96/167168396.db2.gz IOQJXUCZTQSCNO-TZMCWYRMSA-N 1 0 233.311 1.855 1 0 BDAFRO CC[N@@H+]1CCO[C@@H]2Cc3c(O)cccc3C[C@H]21 ZINC000103224153 170004436 /nfs/dbraw/zinc/00/44/36/170004436.db2.gz PMWUJURPEGHBKV-TZMCWYRMSA-N 1 0 233.311 1.580 1 0 BDAFRO CCn1ccc(N2C[C@H](C[NH2+]C)OC2=O)c1 ZINC000073168999 172201071 /nfs/dbraw/zinc/20/10/71/172201071.db2.gz KEJPWJDYXZTQNL-JTQLQIEISA-N 1 0 223.276 1.053 1 0 BDAFRO C[N@@H+]1CCC[C@@H]1[C@H]1COc2ccccc2O1 ZINC000036079897 173037528 /nfs/dbraw/zinc/03/75/28/173037528.db2.gz UCVNDHGGPNSSQH-ZWNOBZJWSA-N 1 0 219.284 1.921 1 0 BDAFRO C[N@@H+]1CCC[C@@]2(CC(Br)=NO2)C1 ZINC000073196778 173038499 /nfs/dbraw/zinc/03/84/99/173038499.db2.gz BLNCHHXJKCNURH-MRVPVSSYSA-N 1 0 233.109 1.580 1 0 BDAFRO C[N@@H+]1C[C@H]2ON=C(Cc3ccccc3)[C@@H]2C1 ZINC000073162906 173199765 /nfs/dbraw/zinc/19/97/65/173199765.db2.gz ZECZRVNWNGEBDL-WCQYABFASA-N 1 0 216.284 1.546 1 0 BDAFRO C[N@@H+]1C[C@H]2C[C@@H]1CN2c1ccc(Cl)nc1 ZINC000028708876 173200544 /nfs/dbraw/zinc/20/05/44/173200544.db2.gz XJLJVFDYHOFEDC-NXEZZACHSA-N 1 0 223.707 1.628 1 0 BDAFRO COC(=O)[C@@H](C[NH3+])c1c[nH]c2ccc(O)cc21 ZINC000027847686 173701891 /nfs/dbraw/zinc/70/18/91/173701891.db2.gz AYESXYZUNUYPKX-VIFPVBQESA-N 1 0 234.255 1.089 1 0 BDAFRO COc1cc2c(c(OC)c1)CC[C@]1(C[NH+]=CN1)C2 ZINC000013743748 175019626 /nfs/dbraw/zinc/01/96/26/175019626.db2.gz OYDQFIJPPKFASK-CQSZACIVSA-N 1 0 246.310 1.563 1 0 BDAFRO COc1ccc(OC)c([C@@H]2OCC[NH2+][C@@H]2C)c1 ZINC000003604760 175168461 /nfs/dbraw/zinc/16/84/61/175168461.db2.gz FPJVRCKJQFTRBV-NOZJJQNGSA-N 1 0 237.299 1.753 1 0 BDAFRO COc1ccc(OC)c([C@H]2OCC[NH2+][C@H]2C)c1 ZINC000003604755 175169418 /nfs/dbraw/zinc/16/94/18/175169418.db2.gz FPJVRCKJQFTRBV-ZANVPECISA-N 1 0 237.299 1.753 1 0 BDAFRO COc1ccc2c(c1)O[C@H]([C@@H]1CCC[N@@H+]1C)CO2 ZINC000073163174 175213839 /nfs/dbraw/zinc/21/38/39/175213839.db2.gz QYXYFSOIXBSHGY-FZMZJTMJSA-N 1 0 249.310 1.929 1 0 BDAFRO COc1cccc2c1N(C)[C@H](C1=[NH+]CCN1)C2 ZINC000028015426 175304334 /nfs/dbraw/zinc/30/43/34/175304334.db2.gz YCZOLGJMZWVPSO-JTQLQIEISA-N 1 0 231.299 1.058 1 0 BDAFRO c1ccc2nc(N3C[C@@H]4C[C@H]3C[NH2+]4)ccc2c1 ZINC000001490969 487494659 /nfs/dbraw/zinc/49/46/59/487494659.db2.gz RZMWGSCJGCKAGD-RYUDHWBXSA-N 1 0 225.295 1.785 1 0 BDAFRO O=C1CC=C[C@@H]2[C@H]3CCC[N@@H+]4CCC[C@H](CN12)[C@H]34 ZINC000059589124 560082462 /nfs/dbraw/zinc/08/24/62/560082462.db2.gz WUVYENIUARJBNM-RGCMKSIDSA-N 1 0 246.354 1.648 1 0 biogenic,in-vitro BDAFRO Cc1cc(=O)c2ccccc2n1C[C@H]1CC[NH2+]C1 ZINC000095361385 644747721 /nfs/dbraw/zinc/74/77/21/644747721.db2.gz RWGRNFYYXGDNSF-LBPRGKRZSA-N 1 0 242.322 1.919 1 0 BDAFRO CC(=O)Nc1ccc(OC(=O)[C@@H]2CCCN2)cc1 ZINC000072120561 187276240 /nfs/dbraw/zinc/27/62/40/187276240.db2.gz LEISLHMYKBLTBJ-LBPRGKRZSA-N 1 0 248.282 1.302 1 0 BDAFRO BrC1=NO[C@@]2(C1)C[NH+]1CCC2CC1 ZINC000073165730 187277074 /nfs/dbraw/zinc/27/70/74/187277074.db2.gz AEWWDQWLZGYHCQ-VIFPVBQESA-N 1 0 245.120 1.580 1 0 BDAFRO Cc1ncccc1OC[C@@H]1CCC[N@H+]1C ZINC000013605353 180228473 /nfs/dbraw/zinc/22/84/73/180228473.db2.gz RJVWDVTXZQWCCU-NSHDSACASA-N 1 0 206.289 1.863 1 0 BDAFRO Clc1ccc(N2C[C@H]3CC[NH2+]C[C@H]32)cn1 ZINC000035080306 180582735 /nfs/dbraw/zinc/58/27/35/180582735.db2.gz OSOHWFWLNDUPPP-PSASIEDQSA-N 1 0 223.707 1.533 1 0 BDAFRO Clc1ccc(N2CC[C@]3(CC[NH2+]3)C2)cn1 ZINC000040423547 180582706 /nfs/dbraw/zinc/58/27/06/180582706.db2.gz JGNWYPPUUWHRGM-LLVKDONJSA-N 1 0 223.707 1.677 1 0 BDAFRO CC(C)C[C@H]([NH3+])[C@@H]1Cc2cccc(O)c2C(=O)O1 ZINC000028770401 187937929 /nfs/dbraw/zinc/93/79/29/187937929.db2.gz OSYMQISFLPLMQG-JQWIXIFHSA-N 1 0 249.310 1.847 1 0 BDAFRO O=C(C1CCCCC1)N1C[C@H]2C[NH2+]C[C@H](C2)C1 ZINC000103243637 181869923 /nfs/dbraw/zinc/86/99/23/181869923.db2.gz XIMFMXCTEWYMGJ-TXEJJXNPSA-N 1 0 236.359 1.635 1 0 BDAFRO OC1(c2ccccc2)[C@@H]2CC[C@H]1C[NH2+]C2 ZINC000013494197 183023515 /nfs/dbraw/zinc/02/35/15/183023515.db2.gz NIJMHWHGJVEAMA-FUNVUKJBSA-N 1 0 203.285 1.504 1 0 BDAFRO O[C@@]1(c2nc3ccccc3o2)C[NH+]2CCC1CC2 ZINC000013740305 183218296 /nfs/dbraw/zinc/21/82/96/183218296.db2.gz PHIWWVQJDXZJTI-AWEZNQCLSA-N 1 0 244.294 1.741 1 0 BDAFRO CCC[N@@H+]1C[C@@H](CO)C[C@@H]2Cc3c[nH]cc3C[C@H]21 ZINC000058640830 169210555 /nfs/dbraw/zinc/21/05/55/169210555.db2.gz DWPJTKDZJDLEJR-YWPYICTPSA-N 1 0 248.370 1.822 1 0 BDAFRO CCC[N@H+]1[C@@H]2CCC[C@H]1CC(NC(C)=O)C2 ZINC000004373207 169211961 /nfs/dbraw/zinc/21/19/61/169211961.db2.gz WDXOJGJVQBBQHL-YHWZYXNKSA-N 1 0 224.348 1.918 1 0 BDAFRO c1ccc2ncc(N3C[C@H]4C[C@@H]3C[NH2+]4)cc2c1 ZINC000053177084 183460223 /nfs/dbraw/zinc/46/02/23/183460223.db2.gz VMNQBOWUPKNWAS-DGCLKSJQSA-N 1 0 225.295 1.785 1 0 BDAFRO c1cnc(N2CCCC3(CC[NH2+]CC3)C2)nc1 ZINC000003955775 132316157 /nfs/dbraw/zinc/31/61/57/132316157.db2.gz KYLZAOANKNRGIM-UHFFFAOYSA-N 1 0 232.331 1.447 1 0 BDAFRO CC(C)(C)[NH2+]C[C@H](O)COc1cccc(O)c1 ZINC000026729116 166633885 /nfs/dbraw/zinc/63/38/85/166633885.db2.gz XYDGEDINFTWCNC-NSHDSACASA-N 1 0 239.315 1.520 1 0 BDAFRO CC(C)Oc1cncc(N2C[C@H]3C[NH2+]C[C@H]3C2)c1 ZINC000040979409 167313222 /nfs/dbraw/zinc/31/32/22/167313222.db2.gz SAYMTWLJYFUNSH-TXEJJXNPSA-N 1 0 247.342 1.524 1 0 BDAFRO CN(C)C(=O)Oc1cccc2c1[C@H]([NH3+])CC2 ZINC000013492220 172382415 /nfs/dbraw/zinc/38/24/15/172382415.db2.gz KUTPSNLZCMOGGE-SECBINFHSA-N 1 0 220.272 1.693 1 0 BDAFRO CN(C)C(=O)OC1=C[C@H]2CC[C@@H](C1)[N@@H+]2C ZINC000031905013 172382911 /nfs/dbraw/zinc/38/29/11/172382911.db2.gz RTYZIDURQOZQMO-BDAKNGLRSA-N 1 0 210.277 1.435 1 0 BDAFRO C[NH+]1CCC2(CC1)COC(=O)c1ccccc12 ZINC000029571090 173002035 /nfs/dbraw/zinc/00/20/35/173002035.db2.gz OVSDYUKMEQHMBH-UHFFFAOYSA-N 1 0 231.295 1.820 1 0 BDAFRO C[N@H+]1[C@@H]2CC[C@H]1C[C@@H](OC(=O)c1cccnc1)C2 ZINC000100075367 173205770 /nfs/dbraw/zinc/20/57/70/173205770.db2.gz NHFDVEVAKLYKKT-ITGUQSILSA-N 1 0 246.310 1.864 1 0 BDAFRO C[N@H+]1[C@@H]2CC[C@H]1CCN(c1cnccn1)C2 ZINC000013519509 173207019 /nfs/dbraw/zinc/20/70/19/173207019.db2.gz UVPUUFGCLUUBLK-WDEREUQCSA-N 1 0 218.304 1.150 1 0 BDAFRO C[C@@H](CCOC(=O)N1CCCCC1)[NH+](C)C ZINC000045497912 175683671 /nfs/dbraw/zinc/68/36/71/175683671.db2.gz BVDJUTIKRAZUNH-NSHDSACASA-N 1 0 228.336 1.949 1 0 in-vitro BDAFRO CC(C)CC(=O)O[C@@H]1C[C@@H]2C[C@@H](O)[C@H](C1)[N@@H+]2C ZINC000004098917 560196239 /nfs/dbraw/zinc/19/62/39/560196239.db2.gz APLLVFVOTXZBFO-WISYIIOYSA-N 1 0 241.331 1.172 1 0 in-vitro BDAFRO Cc1cc2c(cc1C)O[C@@H](C1=[NH+]CCN1)CO2 ZINC000027987313 178286559 /nfs/dbraw/zinc/28/65/59/178286559.db2.gz YKHJZGAEERDHSH-GFCCVEGCSA-N 1 0 232.283 1.445 1 0 BDAFRO BrC1=NO[C@]2(C1)C[C@H]1CC[C@@H](C2)[NH2+]1 ZINC000103040819 187291728 /nfs/dbraw/zinc/29/17/28/187291728.db2.gz HCPLKAFFEOXARS-SRSLHRDFSA-N 1 0 245.120 1.768 1 0 BDAFRO [NH2+]=C(NCc1cccnc1)c1ccncc1 ZINC000095594110 181198792 /nfs/dbraw/zinc/19/87/92/181198792.db2.gz YCSMALSCVJWYNR-UHFFFAOYSA-N 1 0 212.256 1.592 1 0 BDAFRO [NH3+][C@H](C(=O)N1C[C@@H](F)[C@H](F)C1)C1CCCCC1 ZINC000028524553 181604424 /nfs/dbraw/zinc/60/44/24/181604424.db2.gz KSMDMFVYXQVQCE-MXWKQRLJSA-N 1 0 246.301 1.412 1 0 BDAFRO O=c1cccc2n1C[C@@H]1C[C@H]2C[N@H+]2CCC[C@@H]12 ZINC000000265577 183002769 /nfs/dbraw/zinc/00/27/69/183002769.db2.gz BQLVLWNCTINETI-SRVKXCTJSA-N 1 0 230.311 1.430 1 0 BDAFRO O[C@@H]1C[C@H]2C[C@@H](c3ccc(Cl)nc3)[C@@H](C1)[NH2+]2 ZINC000026641780 183212239 /nfs/dbraw/zinc/21/22/39/183212239.db2.gz GDXUHGVVRIPSQZ-ZRUFSTJUSA-N 1 0 238.718 1.704 1 0 BDAFRO c1ccc(C2=[NH+]C[C@@]3(C[NH+]4CCC3CC4)N2)cc1 ZINC000073141632 183388751 /nfs/dbraw/zinc/38/87/51/183388751.db2.gz PFFDUVATZBBEFV-HNNXBMFYSA-N 1 0 241.338 1.501 1 0 BDAFRO c1sc2cccnc2c1N1C[C@H]2C[C@@H]1C[NH2+]2 ZINC000028708973 183485967 /nfs/dbraw/zinc/48/59/67/183485967.db2.gz RWPWDGJFOXXHLE-RKDXNWHRSA-N 1 0 231.324 1.847 1 0 BDAFRO Cc1ccc2nc(N3CC[NH2+]CC3)cnc2c1 ZINC000025966434 132333298 /nfs/dbraw/zinc/33/32/98/132333298.db2.gz VZRMVMFMDCZHGA-UHFFFAOYSA-N 1 0 228.299 1.348 1 0 BDAFRO c1cc(OCC2CC2)nc(N2CC[NH2+]CC2)c1 ZINC000028228179 132334065 /nfs/dbraw/zinc/33/40/65/132334065.db2.gz ZEEQFFNXWAZADS-UHFFFAOYSA-N 1 0 233.315 1.280 1 0 BDAFRO C[NH+]1CCN(c2cnc3ccccc3c2)CC1 ZINC000039270834 132346760 /nfs/dbraw/zinc/34/67/60/132346760.db2.gz RSUDGRCQQXSDOO-UHFFFAOYSA-N 1 0 227.311 1.987 1 0 BDAFRO C[N@@H+]1CC[C@@H]2c3cc(O)ccc3C[C@H]1[C@H]2CO ZINC000169346419 173136270 /nfs/dbraw/zinc/13/62/70/173136270.db2.gz HHNJPTDAJSZISA-XBFCOCLRSA-N 1 0 233.311 1.345 1 0 BDAFRO C[N@H+]1C[C@H]2CC[C@@H](C1)C2(O)c1ccccc1 ZINC000013494198 173187893 /nfs/dbraw/zinc/18/78/93/173187893.db2.gz BEWGTHOWZXPDEG-PBWFPOADSA-N 1 0 217.312 1.846 1 0 BDAFRO C[N@@H+]1C[C@@H]2ON=C(Cc3ccccc3)[C@@H]2C1 ZINC000169356878 173198752 /nfs/dbraw/zinc/19/87/52/173198752.db2.gz ZECZRVNWNGEBDL-AAEUAGOBSA-N 1 0 216.284 1.546 1 0 BDAFRO COCc1ccc(C[C@@H](O)C[NH2+]C(C)C)cc1 ZINC000027520818 174627662 /nfs/dbraw/zinc/62/76/62/174627662.db2.gz BJPBMPPVMQUPIC-CQSZACIVSA-N 1 0 237.343 1.734 1 0 BDAFRO COc1ccc(C2=NO[C@H]3C[N@H+](C)C[C@@H]23)cc1 ZINC000169358343 175085642 /nfs/dbraw/zinc/08/56/42/175085642.db2.gz QSEQTQWKHYQGKG-NEPJUHHUSA-N 1 0 232.283 1.360 1 0 BDAFRO COc1ccc(C2=NO[C@H]3C[N@H+](C)C[C@H]23)cc1 ZINC000195503659 175085675 /nfs/dbraw/zinc/08/56/75/175085675.db2.gz QSEQTQWKHYQGKG-RYUDHWBXSA-N 1 0 232.283 1.360 1 0 BDAFRO COc1ccc(OC)c2c1CC([NH+](C)C)C2 ZINC000027992136 175170401 /nfs/dbraw/zinc/17/04/01/175170401.db2.gz ISEMFVAEPPOTQF-UHFFFAOYSA-N 1 0 221.300 1.733 1 0 BDAFRO COc1ccc([C@H]2C[C@@H](C[NH+](C)C)OC2=O)cc1 ZINC000013833930 175196859 /nfs/dbraw/zinc/19/68/59/175196859.db2.gz FCNMYSIBEJHTLL-QWHCGFSZSA-N 1 0 249.310 1.656 1 0 BDAFRO COc1cccc(NC2=NC(C)(C)NC(=[NH2+])N2)c1 ZINC000000203671 175278167 /nfs/dbraw/zinc/27/81/67/175278167.db2.gz WQEGJAXFVWYZJH-UHFFFAOYSA-N 1 0 247.302 1.117 1 0 BDAFRO CC1(C)NC(=[NH2+])NC(=[NH2+])N1c1ccc([S-])cc1 ZINC000013740744 534962393 /nfs/dbraw/zinc/96/23/93/534962393.db2.gz KQDGGWAGKKICKP-UHFFFAOYSA-N 1 0 249.343 1.161 1 0 BDAFRO C[N@@H+]1CCCC[C@H]1[C@H](O)c1cccc(O)c1 ZINC000085486981 560076166 /nfs/dbraw/zinc/07/61/66/560076166.db2.gz FVXLLERWCAMITA-QWHCGFSZSA-N 1 0 221.300 1.910 1 0 biogenic,in-vitro BDAFRO Cc1cc([C@@]2(O)CCC[C@@H]3CC[C@H]2[NH2+]3)on1 ZINC000072179454 178243627 /nfs/dbraw/zinc/24/36/27/178243627.db2.gz WSVQLAYQNDPDAM-CKYFFXLPSA-N 1 0 222.288 1.475 1 0 BDAFRO NC1=[NH+]CCCN1Cc1ccc(Cl)nc1 ZINC000000008835 181208145 /nfs/dbraw/zinc/20/81/45/181208145.db2.gz DBYCTPQLPKSOCZ-UHFFFAOYSA-N 1 0 224.695 1.465 1 0 BDAFRO [NH2+]=c1ccn(O)cc1CCc1ccccc1 ZINC000031636856 181210939 /nfs/dbraw/zinc/21/09/39/181210939.db2.gz PKFOGCWNVSSACE-UHFFFAOYSA-N 1 0 214.268 1.990 3 0 BDAFRO NC1=[NH+]c2ccccc2Sc2nccn21 ZINC000017255536 181340569 /nfs/dbraw/zinc/34/05/69/181340569.db2.gz XSJGFYNJTNVSGI-UHFFFAOYSA-N 1 0 216.269 1.842 1 0 BDAFRO O=C(c1cccs1)N1C[C@H]2C[NH2+]C[C@H](C2)C1 ZINC000103244622 182687048 /nfs/dbraw/zinc/68/70/48/182687048.db2.gz NKIFSAOBMCLIRK-AOOOYVTPSA-N 1 0 236.340 1.430 1 0 BDAFRO OC[C@H]1CCC(NCc2ccccc2)=[NH+]1 ZINC000026577959 183147086 /nfs/dbraw/zinc/14/70/86/183147086.db2.gz MHCDANHXHAZFLE-LLVKDONJSA-N 1 0 204.273 1.329 1 0 BDAFRO CCCCn1ncc(C2=CCC[N@H+](C)C2)n1 ZINC000013739811 169039292 /nfs/dbraw/zinc/03/92/92/169039292.db2.gz HEKVOINWLJKTDK-UHFFFAOYSA-N 1 0 220.320 1.797 1 0 BDAFRO CCCCn1ncc(C2=CCC[NH2+]C2)n1 ZINC000013739808 169039864 /nfs/dbraw/zinc/03/98/64/169039864.db2.gz QGXNENIRGFXSKL-UHFFFAOYSA-N 1 0 206.293 1.455 1 0 BDAFRO Oc1cccc2c1CCC[C@]21CC[NH2+]C1 ZINC000027737785 183295604 /nfs/dbraw/zinc/29/56/04/183295604.db2.gz KWERPDNTVXOHFQ-CYBMUJFWSA-N 1 0 203.285 1.960 1 0 BDAFRO CCCN(c1cc[nH+]cc1)n1cccn1 ZINC000000010546 169183889 /nfs/dbraw/zinc/18/38/89/169183889.db2.gz KPCMUYPKRVQGGR-UHFFFAOYSA-N 1 0 202.261 1.958 1 0 BDAFRO CCC[N@H+]1C[C@@H]2C[C@@H](CN(C(C)=O)C2)C1 ZINC000103243617 169210305 /nfs/dbraw/zinc/21/03/05/169210305.db2.gz YAYAXHRTFYNPLK-TXEJJXNPSA-N 1 0 210.321 1.197 1 0 BDAFRO c1cc([C@]23C[C@H]2C[NH2+]C3)cc2c1OCO2 ZINC000040846228 183372278 /nfs/dbraw/zinc/37/22/78/183372278.db2.gz SORAOFDLRJVDCY-JOYOIKCWSA-N 1 0 203.241 1.276 1 0 BDAFRO c1cc2nc(C3CC[NH2+]CC3)nc-2c[nH]1 ZINC000100958075 183377357 /nfs/dbraw/zinc/37/73/57/183377357.db2.gz MLLGIXNFUGXQKZ-UHFFFAOYSA-N 1 0 202.261 1.377 1 0 BDAFRO c1n[nH]cc1-c1ccccc1NCC1=[NH+]CCN1 ZINC000013488561 183380709 /nfs/dbraw/zinc/38/07/09/183380709.db2.gz KCZJGPLQOLDCRP-UHFFFAOYSA-N 1 0 241.298 1.490 1 0 BDAFRO CCCOc1cc(C)c(NC(=O)C[NH3+])c(C)c1 ZINC000169315376 169314990 /nfs/dbraw/zinc/31/49/90/169314990.db2.gz GJVNBUIMVBOHOX-UHFFFAOYSA-N 1 0 236.315 1.989 1 0 BDAFRO C[NH+]1CCN(c2nccn3cccc23)CC1 ZINC000027437892 132333844 /nfs/dbraw/zinc/33/38/44/132333844.db2.gz LWYUEXBPNMGSFR-UHFFFAOYSA-N 1 0 216.288 1.086 1 0 BDAFRO CC(C)C(=O)O[C@H]1C[C@H]2CC[C@@H](C1)[N@H+]2C ZINC000238766128 135077754 /nfs/dbraw/zinc/07/77/54/135077754.db2.gz UAINLAXRDPKCOO-URLYPYJESA-N 1 0 211.305 1.811 1 0 BDAFRO CC(C)[NH2+]C[C@H]1COCc2nc3cccnc3n21 ZINC000096112795 167115578 /nfs/dbraw/zinc/11/55/78/167115578.db2.gz BHTAIHANLADSIB-JTQLQIEISA-N 1 0 246.314 1.501 1 0 BDAFRO CC(C)[NH2+][C@@H]1CCc2c(O)cc(O)cc2C1 ZINC000029326392 167134724 /nfs/dbraw/zinc/13/47/24/167134724.db2.gz GPINMQHIIAJTDZ-SNVBAGLBSA-N 1 0 221.300 1.953 1 0 BDAFRO CC(C)[NH2+][C@H](C)[C@@H](O)COc1ccccc1 ZINC000169319852 167138256 /nfs/dbraw/zinc/13/82/56/167138256.db2.gz HMPHEDPUQHQOQO-YPMHNXCESA-N 1 0 223.316 1.813 1 0 BDAFRO CCNc1cncc(N(C)CC)c1C[NH3+] ZINC000028112853 170175122 /nfs/dbraw/zinc/17/51/22/170175122.db2.gz YNJKVTVEUMSYDX-UHFFFAOYSA-N 1 0 208.309 1.428 1 0 BDAFRO C[N@@H+]1CCC[C@H]1[C@@H]1COc2ccccc2O1 ZINC000035327994 173060406 /nfs/dbraw/zinc/06/04/06/173060406.db2.gz UCVNDHGGPNSSQH-GWCFXTLKSA-N 1 0 219.284 1.921 1 0 BDAFRO COC(=O)[C@H](c1ccc(N)cc1)[C@H]1CCCC[NH2+]1 ZINC000064409770 173807717 /nfs/dbraw/zinc/80/77/17/173807717.db2.gz RWBBMMXWHVZGGM-CHWSQXEVSA-N 1 0 248.326 1.668 1 0 BDAFRO COc1ccc2c(c1)C[N+](=O)C(C)(C)C2 ZINC000034516676 175207791 /nfs/dbraw/zinc/20/77/91/175207791.db2.gz UZVPSXROTJKNLJ-UHFFFAOYSA-N 1 0 205.257 1.959 1 0 BDAFRO COc1ccc2c(c1)CC(C)(C)[N+](=O)C2 ZINC000034536769 175208205 /nfs/dbraw/zinc/20/82/05/175208205.db2.gz GSVDBVPAJVZKOL-UHFFFAOYSA-N 1 0 205.257 1.959 1 0 BDAFRO COc1cccc2c(N3CC[NH2+]CC3)nsc21 ZINC000013650155 175300347 /nfs/dbraw/zinc/30/03/47/175300347.db2.gz BGIMOMCQXOGPPC-UHFFFAOYSA-N 1 0 249.339 1.715 1 0 BDAFRO COc1cncc(N2[C@@H]3CC[C@H]2CC[NH2+]C3)c1 ZINC000013703991 175386464 /nfs/dbraw/zinc/38/64/64/175386464.db2.gz GCYULHICELESPR-WDEREUQCSA-N 1 0 233.315 1.421 1 0 BDAFRO CC1(C)NC(=[NH2+])NC(=N)N1c1ccccc1F ZINC000016981847 534964507 /nfs/dbraw/zinc/96/45/07/534964507.db2.gz RSIUZWCURMWOOT-UHFFFAOYSA-N 1 0 235.266 1.011 1 0 BDAFRO Cc1cc(N2C[C@H]3C[C@@H]2C[NH2+]3)cnc1Cl ZINC000052634802 178122354 /nfs/dbraw/zinc/12/23/54/178122354.db2.gz FRVGBUBUZLXEJI-PSASIEDQSA-N 1 0 223.707 1.594 1 0 BDAFRO Cc1cc(N2C[C@H]3C[NH2+][C@H]3C2)cnc1Cl ZINC000028866057 178122398 /nfs/dbraw/zinc/12/23/98/178122398.db2.gz IGIZQHWJMCRTGE-SCZZXKLOSA-N 1 0 223.707 1.451 1 0 BDAFRO C/C=C1\[C@H]2CCC[C@]1([NH3+])c1ccc(=O)[nH]c1C2 ZINC000000007990 187244403 /nfs/dbraw/zinc/24/44/03/187244403.db2.gz VTZQFZQSUBTGMD-OJNLVMPOSA-N 1 0 230.311 1.831 1 0 BDAFRO CC(=O)c1cncc(OC[C@@H]2CCC[N@H+]2C)c1 ZINC000026567902 187255419 /nfs/dbraw/zinc/25/54/19/187255419.db2.gz KWZANFNQJLETTK-LBPRGKRZSA-N 1 0 234.299 1.757 1 0 BDAFRO Oc1ccc([C@@H](O)C[NH2+]C2CC2)cc1Cl ZINC000033824061 187257255 /nfs/dbraw/zinc/25/72/55/187257255.db2.gz LCXGCEMXCMZRML-NSHDSACASA-N 1 0 227.691 1.831 1 0 BDAFRO CC(C)C[C@H]([NH3+])[C@H]1Cc2cccc(O)c2C(=O)O1 ZINC000028770404 187255560 /nfs/dbraw/zinc/25/55/60/187255560.db2.gz OSYMQISFLPLMQG-CMPLNLGQSA-N 1 0 249.310 1.847 1 0 BDAFRO Cc1ccc(C(=O)CC[N@@H+](CCO)C(C)C)o1 ZINC000045365119 187269175 /nfs/dbraw/zinc/26/91/75/187269175.db2.gz MEEJFPAZROKAEG-UHFFFAOYSA-N 1 0 239.315 1.864 1 0 BDAFRO C[NH2+][C@@H]1CCN(c2ccnc(C(C)C)n2)C1 ZINC000299831307 364811921 /nfs/dbraw/zinc/81/19/21/364811921.db2.gz JBOXBEMBMIBJRE-SNVBAGLBSA-N 1 0 220.320 1.398 1 0 BDAFRO O=c1ccccn1CCC[C@H]1CCCC[NH2+]1 ZINC000045324111 183001975 /nfs/dbraw/zinc/00/19/75/183001975.db2.gz XMWAKAFYLOLEOX-GFCCVEGCSA-N 1 0 220.316 1.771 1 0 BDAFRO O[C@@H](c1ccco1)[C@@H]1CC2CC[NH+]1CC2 ZINC000029486375 183186302 /nfs/dbraw/zinc/18/63/02/183186302.db2.gz QBWCUBLBBWIIFI-CMPLNLGQSA-N 1 0 207.273 1.797 1 0 BDAFRO O[C@H](c1ccco1)[C@H]1CC2CC[NH+]1CC2 ZINC000029486378 183230494 /nfs/dbraw/zinc/23/04/94/183230494.db2.gz QBWCUBLBBWIIFI-PWSUYJOCSA-N 1 0 207.273 1.797 1 0 BDAFRO c1cc2nc(N3CC[NH+]4CCC3CC4)oc2cn1 ZINC000045356506 183377363 /nfs/dbraw/zinc/37/73/63/183377363.db2.gz AJMDHGFXFDUETC-UHFFFAOYSA-N 1 0 244.298 1.507 1 0 BDAFRO c1coc(-c2ccccc2NCC2=[NH+]CCN2)n1 ZINC000013438362 183383963 /nfs/dbraw/zinc/38/39/63/183383963.db2.gz PBLOKLHEMAJIKI-UHFFFAOYSA-N 1 0 242.282 1.755 1 0 BDAFRO CCC[NH2+][C@H](C)c1nc2c(cccc2C(N)=O)[nH]1 ZINC000040410228 169288263 /nfs/dbraw/zinc/28/82/63/169288263.db2.gz QRVIOJXPEZLSOL-MRVPVSSYSA-N 1 0 246.314 1.722 1 0 BDAFRO CN1C[C@H](C2=[NH+]CCN2)Oc2ccc(F)cc21 ZINC000013518771 132322023 /nfs/dbraw/zinc/32/20/23/132322023.db2.gz JMXUOJSCQIKAFV-LLVKDONJSA-N 1 0 235.262 1.025 1 0 BDAFRO COc1ccc2ncc(N3CC[NH2+]CC3)nc2c1 ZINC000025965028 132333163 /nfs/dbraw/zinc/33/31/63/132333163.db2.gz GEEJOLWDJAVXGB-UHFFFAOYSA-N 1 0 244.298 1.048 1 0 BDAFRO CC(C)[NH2+]C[C@@H](O)/C=C/c1ccc2c(c1)OCO2 ZINC000169319405 167110698 /nfs/dbraw/zinc/11/06/98/167110698.db2.gz SXNDAJHDSCFZDV-PYEVWLCESA-N 1 0 249.310 1.787 1 0 BDAFRO CC1(C)[C@@H]2C[C@H]1C(C[NH+](CCO)CCO)=CC2 ZINC000000217766 168009665 /nfs/dbraw/zinc/00/96/65/168009665.db2.gz IPXIFWACYDQDBN-STQMWFEESA-N 1 0 239.359 1.265 1 0 BDAFRO CCC(=O)[C@H]1[C@@H]2C[NH2+]C[C@@H](C2)c2cccc(=O)n21 ZINC000013686280 168253771 /nfs/dbraw/zinc/25/37/71/168253771.db2.gz OFSIBXOWPSRGLA-ISTVAULSSA-N 1 0 246.310 1.075 1 0 BDAFRO CCNc1cncc(OC[C@@H]2CCC[N@@H+]2C)c1 ZINC000026508180 170175555 /nfs/dbraw/zinc/17/55/55/170175555.db2.gz VFJRCOBUZDBCFV-LBPRGKRZSA-N 1 0 235.331 1.986 1 0 BDAFRO CCOc1cncc(N2C[C@H]3C[NH2+]C[C@H]3C2)c1 ZINC000034002594 170601236 /nfs/dbraw/zinc/60/12/36/170601236.db2.gz GUZUKHDQICFNFX-PHIMTYICSA-N 1 0 233.315 1.136 1 0 BDAFRO CC[C@@]12CC[N@H+](C)[C@@H](Cc3ccc(O)cc31)[C@H]2O ZINC000169342344 171218139 /nfs/dbraw/zinc/21/81/39/171218139.db2.gz MVXWOOAVKIOYLC-RRFJBIMHSA-N 1 0 247.338 1.661 1 0 BDAFRO CC[C@H](C)Cc1noc([C@@H]2CNC=[NH+]C2)n1 ZINC000013761757 171300030 /nfs/dbraw/zinc/30/00/30/171300030.db2.gz YWAOHMHVQSSGOF-QMMMGPOBSA-N 1 0 222.292 1.373 1 0 BDAFRO CN(C)C(=O)OC1=C[C@@H]2CC[C@H](C1)[N@@H+]2C ZINC000031905014 172381846 /nfs/dbraw/zinc/38/18/46/172381846.db2.gz RTYZIDURQOZQMO-DTWKUNHWSA-N 1 0 210.277 1.435 1 0 BDAFRO C[NH+]1CCC2(CC1)OC(=O)N(C(C)(C)C)C2=O ZINC000000011052 173003074 /nfs/dbraw/zinc/00/30/74/173003074.db2.gz OAKOJUCCQRBCCT-UHFFFAOYSA-N 1 0 240.303 1.228 1 0 BDAFRO COC(OC)[C@H]1[NH2+]CCc2c3ccccc3[nH]c21 ZINC000095555943 173965881 /nfs/dbraw/zinc/96/58/81/173965881.db2.gz NVAPGAJJSRJIFL-ZDUSSCGKSA-N 1 0 246.310 1.974 1 0 BDAFRO COc1ccc(F)cc1C[C@H]1CC[C@H](C[NH3+])O1 ZINC000040380605 175131045 /nfs/dbraw/zinc/13/10/45/175131045.db2.gz UNRUJFXXAULDMY-VXGBXAGGSA-N 1 0 239.290 1.883 1 0 BDAFRO COc1ccc2c(c1)C[C@H]1C[NH2+]C[C@@H]2C1 ZINC000013981586 175212020 /nfs/dbraw/zinc/21/20/20/175212020.db2.gz IJGXBJUJDSODSN-KOLCDFICSA-N 1 0 203.285 1.944 1 0 BDAFRO COc1ccc2c3c1CCC[C@@H]3CN(C(N)=[NH2+])C2 ZINC000027763102 175224021 /nfs/dbraw/zinc/22/40/21/175224021.db2.gz QXMMQNXWHZTAPW-SECBINFHSA-N 1 0 245.326 1.824 1 0 BDAFRO O=C1C=CC[C@H]2[C@H]3CCC[N@@H+]4CCC[C@@H](CN12)[C@H]34 ZINC000005282959 560110933 /nfs/dbraw/zinc/11/09/33/560110933.db2.gz AAGFPTSOPGCENQ-SFDCQRBFSA-N 1 0 246.354 1.648 1 0 biogenic,in-vitro BDAFRO Cc1cc(NCC[NH+](C)C)n2nccc2n1 ZINC000095562306 178160079 /nfs/dbraw/zinc/16/00/79/178160079.db2.gz LJNBXWGNBJWGID-UHFFFAOYSA-N 1 0 219.292 1.011 1 0 BDAFRO c1cc(C2=CCC[C@H]3CC[C@@H]2[NH2+]3)cnn1 ZINC000026010611 187255250 /nfs/dbraw/zinc/25/52/50/187255250.db2.gz SAOUDQKVCQGQDK-JQWIXIFHSA-N 1 0 201.273 1.774 1 0 BDAFRO NC(=O)c1cccc2[nH]c([C@@H]3CCCC[NH2+]3)nc21 ZINC000040972430 187264012 /nfs/dbraw/zinc/26/40/12/187264012.db2.gz QRGBDUGNPYKQHW-JTQLQIEISA-N 1 0 244.298 1.476 1 0 BDAFRO Cc1cccc2cc(C(=O)N3CC[NH2+]CC3)[nH]c21 ZINC000082244748 179226359 /nfs/dbraw/zinc/22/63/59/179226359.db2.gz WHUXRWYEPWXOOS-UHFFFAOYSA-N 1 0 243.310 1.522 1 0 BDAFRO Clc1ncc([C@@H]2C[C@H]3CC[C@@H]2[NH2+]3)cn1 ZINC000025966282 180601673 /nfs/dbraw/zinc/60/16/73/180601673.db2.gz CKXWRJNYEPKBPI-VGMNWLOBSA-N 1 0 209.680 1.738 1 0 BDAFRO NC(=[NH2+])SCCc1cn2ccccc2n1 ZINC000001633355 181192088 /nfs/dbraw/zinc/19/20/88/181192088.db2.gz GNVIMKJNYYZCRX-UHFFFAOYSA-N 1 0 220.301 1.503 1 0 BDAFRO O=C(O[C@H]1C[C@H]2CC[C@@H](C1)[NH2+]2)c1cccnc1 ZINC000100075337 182608424 /nfs/dbraw/zinc/60/84/24/182608424.db2.gz RSRVCWVHJIBRGD-GDNZZTSVSA-N 1 0 232.283 1.521 1 0 BDAFRO O=C1NCCCN1CCC[NH+]1CCCCC1 ZINC000027733584 182799506 /nfs/dbraw/zinc/79/95/06/182799506.db2.gz FPEODIWYUDEMTF-UHFFFAOYSA-N 1 0 225.336 1.278 1 0 BDAFRO CCC[N@H+]1[C@H](C(=O)OC)C[C@@H]2CC[C@@H](O)C[C@@H]21 ZINC000013813029 169211594 /nfs/dbraw/zinc/21/15/94/169211594.db2.gz JFTCGPFMAZOKGM-USZNOCQGSA-N 1 0 241.331 1.173 1 0 BDAFRO O=c1cc(N2CC[NH2+]CC2)c2ccccc2o1 ZINC000049942725 132358725 /nfs/dbraw/zinc/35/87/25/132358725.db2.gz XXNMOZBGUPTRTP-UHFFFAOYSA-N 1 0 230.267 1.203 1 0 BDAFRO CC(C)[NH2+][C@@H](C)[C@@H](O)c1ccc2c(c1)OCO2 ZINC000071547766 167131983 /nfs/dbraw/zinc/13/19/83/167131983.db2.gz MXYOSFHSPUFZBJ-TVQRCGJNSA-N 1 0 237.299 1.835 1 0 BDAFRO CCOC(=O)Cc1nncc2cncn21 ZINC000029417059 170178933 /nfs/dbraw/zinc/17/89/33/170178933.db2.gz DYFVDKJXZATLAL-OQFOIZHKSA-N 1 0 206.205 1.017 1 0 BDAFRO C[N@@H+]1CCC[C@@H]1COc1ccc(Cl)nn1 ZINC000013652947 173032673 /nfs/dbraw/zinc/03/26/73/173032673.db2.gz BYLJJKHKXXAFHV-MRVPVSSYSA-N 1 0 227.695 1.603 1 0 BDAFRO C[N@@H+]1CCC[C@H]1[C@H]1COc2ccc(CO)cc2O1 ZINC000073158189 173059855 /nfs/dbraw/zinc/05/98/55/173059855.db2.gz FXOLKQHGIOVLNM-SMDDNHRTSA-N 1 0 249.310 1.413 1 0 BDAFRO CN1C[C@H](c2ccccc2Cl)NC1=[NH2+] ZINC000027708986 173196415 /nfs/dbraw/zinc/19/64/15/173196415.db2.gz NNWAXLOJDQOFJN-SECBINFHSA-N 1 0 209.680 1.641 1 0 BDAFRO C[N@H+]1[C@H]2C=C(c3cncnc3)C[C@@H]1CC2 ZINC000013519598 173206964 /nfs/dbraw/zinc/20/69/64/173206964.db2.gz LCOBXTMNGOZASS-NEPJUHHUSA-N 1 0 201.273 1.727 1 0 BDAFRO COc1cc(-c2cc[n+](C)cc2)ccc1O ZINC000012480118 174938288 /nfs/dbraw/zinc/93/82/88/174938288.db2.gz DDXXXUMOHIHJCU-UHFFFAOYSA-O 1 0 216.260 1.892 3 0 BDAFRO COc1ccc(OC)c2s[s+]nc21 ZINC000005810681 175018631 /nfs/dbraw/zinc/01/86/31/175018631.db2.gz LALRREJMCJHNLR-UHFFFAOYSA-N 1 0 214.291 1.844 1 0 BDAFRO COc1cc2c(cc1OC)C[C@]1(C[NH+]=CN1)CC2 ZINC000027326216 175024803 /nfs/dbraw/zinc/02/48/03/175024803.db2.gz VILSMNTZWOQQOH-AWEZNQCLSA-N 1 0 246.310 1.563 1 0 BDAFRO COc1ccc(C2=NO[C@H](C[NH+](C)C)C2)cc1 ZINC000073159749 175085240 /nfs/dbraw/zinc/08/52/40/175085240.db2.gz YZKBNLUSACIAKH-LBPRGKRZSA-N 1 0 234.299 1.750 1 0 BDAFRO COc1cccc(Nc2nc(C[NH3+])cs2)n1 ZINC000061926123 175281057 /nfs/dbraw/zinc/28/10/57/175281057.db2.gz CSELYUKFEDDISD-UHFFFAOYSA-N 1 0 236.300 1.749 3 0 BDAFRO C[C@H]1CCC[C@H]([NH2+][C@@H]2CCCCNC2=O)C1 ZINC000004989208 177136817 /nfs/dbraw/zinc/13/68/17/177136817.db2.gz QXPOPAWVLRBGAF-SDDRHHMPSA-N 1 0 224.348 1.823 1 0 BDAFRO CCOc1cncc(N2CC[C@H]3C[NH2+][C@H]3C2)c1 ZINC000035080299 535567101 /nfs/dbraw/zinc/56/71/01/535567101.db2.gz INBUOVBAKJOFAC-GWCFXTLKSA-N 1 0 233.315 1.278 1 0 BDAFRO Cc1cc(Cl)cc2c1O[C@@H](C1=[NH+]CCN1)C2 ZINC000027647806 178065131 /nfs/dbraw/zinc/06/51/31/178065131.db2.gz NMPVQLBELROUGR-SNVBAGLBSA-N 1 0 236.702 1.954 1 0 BDAFRO Cc1ccc(/C=C/c2n(C)cc[n+]2C)o1 ZINC000040865515 178355514 /nfs/dbraw/zinc/35/55/14/178355514.db2.gz ANZKAYVNMLJNFJ-VOTSOKGWSA-N 1 0 203.265 1.921 1 0 BDAFRO BrC1=NO[C@H]2C[C@@H]3CC[C@@H]([NH2+]3)[C@H]12 ZINC000195216491 187316609 /nfs/dbraw/zinc/31/66/09/187316609.db2.gz HPVKYWVVQJQEGX-VZFHVOOUSA-N 1 0 231.093 1.234 1 0 BDAFRO O=c1ccccn1CCC[C@@H]1CCCC[NH2+]1 ZINC000045324109 183002701 /nfs/dbraw/zinc/00/27/01/183002701.db2.gz XMWAKAFYLOLEOX-LBPRGKRZSA-N 1 0 220.316 1.771 1 0 BDAFRO OCC[NH2+]CCCc1c[nH]c2ccc(F)cc12 ZINC000095603248 183078181 /nfs/dbraw/zinc/07/81/81/183078181.db2.gz GMKSGKXECNVDOL-UHFFFAOYSA-N 1 0 236.290 1.822 1 0 BDAFRO CCC[N@@H+]1[C@@H]2C[C@@H](O)CC[C@@H]2C[C@H]1C(=O)OC ZINC000008679973 169211822 /nfs/dbraw/zinc/21/18/22/169211822.db2.gz JFTCGPFMAZOKGM-KXNHARMFSA-N 1 0 241.331 1.173 1 0 BDAFRO c1ncc(N2CCCC2)cc1OC[C@@H]1CCC[NH2+]1 ZINC000064540902 183547383 /nfs/dbraw/zinc/54/73/83/183547383.db2.gz VUECDFCELAMVFR-LBPRGKRZSA-N 1 0 247.342 1.813 1 0 BDAFRO Clc1ccc(N2CC[C@@H]3C[NH2+][C@@H]3C2)cn1 ZINC000033975656 132336441 /nfs/dbraw/zinc/33/64/41/132336441.db2.gz YHOMDZMYCWJHFA-PSASIEDQSA-N 1 0 223.707 1.533 1 0 BDAFRO Cc1cc(N2CC[C@H]3C[NH2+][C@H]3C2)cnc1Cl ZINC000035080252 132337665 /nfs/dbraw/zinc/33/76/65/132337665.db2.gz NYHCAFZZTFTEHK-ONGXEEELSA-N 1 0 237.734 1.842 1 0 BDAFRO Oc1cccc2cc(N3CC[NH2+]CC3)cnc12 ZINC000064600144 132389816 /nfs/dbraw/zinc/38/98/16/132389816.db2.gz MUXXYPZLUHFHTQ-UHFFFAOYSA-N 1 0 229.283 1.350 1 0 BDAFRO C[C@@H](CCOC(=O)N1CC(C)C1)[NH+](C)C ZINC000045496705 168189011 /nfs/dbraw/zinc/18/90/11/168189011.db2.gz VFJKHNUYUPLPLJ-JTQLQIEISA-N 1 0 214.309 1.415 1 0 in-vitro BDAFRO C[N@@H+]1CCCC[C@H]1CN1CCCCC1=O ZINC000013554181 173007123 /nfs/dbraw/zinc/00/71/23/173007123.db2.gz TYLBKAZWHNTRBP-NSHDSACASA-N 1 0 210.321 1.483 1 0 BDAFRO C[N@@H+]1CCCC[C@@H]1[C@H](O)COc1ccccc1 ZINC000026253165 173008119 /nfs/dbraw/zinc/00/81/19/173008119.db2.gz QQNBBEGWAYXFQS-ZIAGYGMSSA-N 1 0 235.327 1.911 1 0 BDAFRO C[N@@H+]1CCC[C@H]1[C@@H]1COc2ccc(CO)cc2O1 ZINC000073164033 173060121 /nfs/dbraw/zinc/06/01/21/173060121.db2.gz FXOLKQHGIOVLNM-FZMZJTMJSA-N 1 0 249.310 1.413 1 0 BDAFRO C[N@H+]1[C@@H]2CC[C@H]1C[C@H](OC(=O)c1cccnc1)C2 ZINC000100075370 173207011 /nfs/dbraw/zinc/20/70/11/173207011.db2.gz NHFDVEVAKLYKKT-CLLJXQQHSA-N 1 0 246.310 1.864 1 0 BDAFRO COc1ccc(C(=O)[C@H](CO)C[NH+](C)C)cc1 ZINC000040394457 175066155 /nfs/dbraw/zinc/06/61/55/175066155.db2.gz QAERLNNBWZMCGT-NSHDSACASA-N 1 0 237.299 1.048 1 0 BDAFRO COc1ccc(O)c(C[C@@H](C)[NH+](C)C)c1 ZINC000028088887 175159138 /nfs/dbraw/zinc/15/91/38/175159138.db2.gz WVOCLWKEAPAHID-SECBINFHSA-N 1 0 209.289 1.893 1 0 BDAFRO COc1ccc(O)c(C[C@H](C)[NH+](C)C)c1 ZINC000028088894 175159474 /nfs/dbraw/zinc/15/94/74/175159474.db2.gz WVOCLWKEAPAHID-VIFPVBQESA-N 1 0 209.289 1.893 1 0 BDAFRO COc1ccc(OC)c([C@H]2OCC[NH2+][C@@H]2C)c1 ZINC000003604757 175169907 /nfs/dbraw/zinc/16/99/07/175169907.db2.gz FPJVRCKJQFTRBV-RNCFNFMXSA-N 1 0 237.299 1.753 1 0 BDAFRO COc1ccc2[nH]c3c(c2c1)CCN[C@H]3C[NH3+] ZINC000028948114 175201559 /nfs/dbraw/zinc/20/15/59/175201559.db2.gz VGUFUCJGTJBSQU-LBPRGKRZSA-N 1 0 231.299 1.322 1 0 BDAFRO C[C@H]1C[NH+]=C(N(C)C)N1CCc1ccc(F)cc1 ZINC000036386718 177281075 /nfs/dbraw/zinc/28/10/75/177281075.db2.gz UNCHLGOBGJEYDC-NSHDSACASA-N 1 0 249.333 1.990 3 0 BDAFRO CCCc1cnc2c(N3CC[NH2+]CC3)nccn12 ZINC000011422391 535444473 /nfs/dbraw/zinc/44/44/73/535444473.db2.gz PHQAAXPSTYXWSC-UHFFFAOYSA-N 1 0 245.330 1.091 1 0 BDAFRO Cc1nc(-c2cc3c(c(F)c2)O[C@H](C[NH3+])C3)c[nH]1 ZINC000067872303 642714317 /nfs/dbraw/zinc/71/43/17/642714317.db2.gz SAZGASDPJBTIDZ-JTQLQIEISA-N 1 0 247.273 1.786 1 0 BDAFRO CC(=O)Nc1ccc2c(c1)N1[C@H](C2)C[NH2+]C[C@H]1C ZINC000028464181 187255891 /nfs/dbraw/zinc/25/58/91/187255891.db2.gz SFFSHOXUMJRJBD-NOZJJQNGSA-N 1 0 245.326 1.368 1 0 BDAFRO NC(=O)c1cccc2[nH]c([C@H]3CCC[NH2+]3)nc21 ZINC000040422801 187263726 /nfs/dbraw/zinc/26/37/26/187263726.db2.gz HTZYXVMVVCKCTD-SECBINFHSA-N 1 0 230.271 1.086 1 0 BDAFRO CC1(C)O[C@@]2(C)CC[C@@H]1[C@]([NH3+])(CCCO)C2 ZINC000085543342 290757438 /nfs/dbraw/zinc/75/74/38/290757438.db2.gz RQOWFNGHVCULAP-DRZSPHRISA-N 1 0 227.348 1.824 1 0 biogenic,in-vitro BDAFRO Cc1[nH+]c(NCCCO)c(C)c(C)c1O ZINC000143844786 180017373 /nfs/dbraw/zinc/01/73/73/180017373.db2.gz DABAQIZZIMBIPH-UHFFFAOYSA-N 1 0 210.277 1.507 1 0 BDAFRO BrC1=NO[C@@H]2[C@H]3CC[C@@H](C[C@H]12)[NH2+]3 ZINC000194917664 188005053 /nfs/dbraw/zinc/00/50/53/188005053.db2.gz JVMOFQGPXYZTAZ-YTLHQDLWSA-N 1 0 231.093 1.234 1 0 BDAFRO NC(=O)[C@H]1[NH2+]CCc2c3cc(Cl)ccc3[nH]c21 ZINC000013677640 181284562 /nfs/dbraw/zinc/28/45/62/181284562.db2.gz QAJYVLWOFDPDMP-NSHDSACASA-N 1 0 249.701 1.493 1 0 BDAFRO O=C(c1occc1Cl)N1C[C@H]2C[NH2+]C[C@@H]2C1 ZINC000095579294 182709875 /nfs/dbraw/zinc/70/98/75/182709875.db2.gz XXKYVKOMLITFKH-HTQZYQBOSA-N 1 0 240.690 1.224 1 0 BDAFRO O=c1[nH]n(Cc2ccccc2)c2c1CC[NH2+]CC2 ZINC000045261258 183308860 /nfs/dbraw/zinc/30/88/60/183308860.db2.gz AQEVTTPQORHLEG-UHFFFAOYSA-N 1 0 243.310 1.325 1 0 BDAFRO CCC[NH2+][C@H](CO)Cc1ccc(O)cc1 ZINC000103258166 169289062 /nfs/dbraw/zinc/28/90/62/169289062.db2.gz CJBHSRFJLFTLNK-NSHDSACASA-N 1 0 209.289 1.295 1 0 BDAFRO c1ccc2c(c1)NS[C@@H]2N1CC[NH2+]CC1 ZINC000027197979 183451029 /nfs/dbraw/zinc/45/10/29/183451029.db2.gz AUISSLCYULMZPT-NSHDSACASA-N 1 0 221.329 1.664 1 0 BDAFRO c1coc(-c2cncc(N3C[C@H]4C[NH2+]C[C@H]43)c2)n1 ZINC000028865922 183504440 /nfs/dbraw/zinc/50/44/40/183504440.db2.gz XNYNJEUDAKHXJA-ZYHUDNBSSA-N 1 0 242.282 1.145 1 0 BDAFRO c1cc2c3c(c1)O[C@@H](C1=[NH+]CCN1)CN3CCC2 ZINC000013518915 132321901 /nfs/dbraw/zinc/32/19/01/132321901.db2.gz PKQKKYYDWMTZCD-GFCCVEGCSA-N 1 0 243.310 1.202 1 0 BDAFRO CCOC(=O)C1SCC([NH+](C)C)CS1 ZINC000103185384 170193254 /nfs/dbraw/zinc/19/32/54/170193254.db2.gz HVSWARIBSDSUGW-UHFFFAOYSA-N 1 0 235.374 1.286 1 0 BDAFRO CCOC(CN1CCCC1=[NH2+])OCC ZINC000169330062 170315047 /nfs/dbraw/zinc/31/50/47/170315047.db2.gz MOWRSPFXQPVSRN-UHFFFAOYSA-N 1 0 200.282 1.459 1 0 BDAFRO CCn1c2ccncc2nc1C1=CC[NH2+]C=C1 ZINC000028397598 172141639 /nfs/dbraw/zinc/14/16/39/172141639.db2.gz BZMKQEIOIVXIPJ-UHFFFAOYSA-N 1 0 226.283 1.952 1 0 BDAFRO C[NH2+]CCc1cccc(OC(=O)N(C)C)c1 ZINC000013492325 173360310 /nfs/dbraw/zinc/36/03/10/173360310.db2.gz QGXVPFVJKVEMKS-UHFFFAOYSA-N 1 0 222.288 1.509 1 0 BDAFRO C[NH2+]C[C@@H]1CC(=O)N(c2ccc(OC)cc2)C1 ZINC000013833927 173367099 /nfs/dbraw/zinc/36/70/99/173367099.db2.gz KICGVYQAFLICNV-JTQLQIEISA-N 1 0 234.299 1.268 1 0 BDAFRO COc1cc2c(cc1O)CC[C@@]1(C[NH+]=CN1)C2 ZINC000013743745 175023367 /nfs/dbraw/zinc/02/33/67/175023367.db2.gz XCYCAAYKUWMIIN-ZDUSSCGKSA-N 1 0 232.283 1.260 1 0 BDAFRO c1cncc(NCCC[NH2+][C@@H]2CCSC2)c1 ZINC000065527822 631732791 /nfs/dbraw/zinc/73/27/91/631732791.db2.gz DHHRRUZVHXVICL-GFCCVEGCSA-N 1 0 237.372 1.979 1 0 BDAFRO Cc1ccc(C(=O)Cn2ccc[n+]2C)cc1 ZINC000026397668 178374945 /nfs/dbraw/zinc/37/49/45/178374945.db2.gz XNRKDAOXYHZFEZ-UHFFFAOYSA-N 1 0 215.276 1.504 1 0 BDAFRO Cc1cccc2oc(N3CC[NH+](C)CC3)nc21 ZINC000013780580 179233361 /nfs/dbraw/zinc/23/33/61/179233361.db2.gz UKLYYIGLGDTEER-UHFFFAOYSA-N 1 0 231.299 1.888 1 0 BDAFRO CCOP([O-])(O)(OCC)[C@]1(C)CCC[NH2+]1 ZINC000604975735 352454712 /nfs/dbraw/zinc/45/47/12/352454712.db2.gz ONZBKIDRYZWCBF-SECBINFHSA-N 1 0 238.244 1.795 2 0 BDAFRO Cc1cc(N)cc(C)c1O[C@@H](C)C1=[NH+]CCN1 ZINC000027705565 188109876 /nfs/dbraw/zinc/10/98/76/188109876.db2.gz KYSVXWLIYBMKQN-JTQLQIEISA-N 1 0 233.315 1.655 1 0 BDAFRO CC(=[NH2+])Nc1cccc(C[C@H]([NH3+])C(=O)[O-])c1 ZINC000029468008 188110323 /nfs/dbraw/zinc/11/03/23/188110323.db2.gz JNBNJAVFMYFFFA-JTQLQIEISA-N 1 0 221.260 1.050 1 0 BDAFRO NC(=O)c1cccc2[nH]c([C@H]3CCC[NH2+]C3)nc21 ZINC000033963124 188111042 /nfs/dbraw/zinc/11/10/42/188111042.db2.gz JNAJEIQVMLOVDR-QMMMGPOBSA-N 1 0 244.298 1.129 1 0 BDAFRO C([NH+]1C2CCC1CC2)C12C3C4C5C3C1C5C42 ZINC000084669079 188142925 /nfs/dbraw/zinc/14/29/25/188142925.db2.gz TWUZJTIHFYRNSV-UHFFFAOYSA-N 1 0 213.324 1.981 1 0 BDAFRO NC(=[NH2+])c1ccc2[nH]c(-c3c[nH]cn3)nc2c1 ZINC000028568783 181195127 /nfs/dbraw/zinc/19/51/27/181195127.db2.gz OADNDJUBXGSTQW-UHFFFAOYSA-N 1 0 226.243 1.237 1 0 BDAFRO c1c2c(cc3c1CC[C@H]1[NH2+]CCO[C@H]31)OCC2 ZINC000027991387 183322255 /nfs/dbraw/zinc/32/22/55/183322255.db2.gz AZJRPMAIBIEISW-TZMCWYRMSA-N 1 0 231.295 1.597 1 0 BDAFRO CCC[N@@H+]1CCC[C@@H]2Cc3c[nH]nc3C[C@H]21 ZINC000013815768 169198993 /nfs/dbraw/zinc/19/89/93/169198993.db2.gz UKTUNEGTQNZXEJ-ZWNOBZJWSA-N 1 0 219.332 1.999 1 0 BDAFRO CCCN1CCO[C@@H](c2ccc(O)c(N)c2)C1 ZINC000028957473 169205691 /nfs/dbraw/zinc/20/56/91/169205691.db2.gz HZWYVVALALXEJB-CYBMUJFWSA-N 1 0 236.315 1.758 1 0 BDAFRO c1cc(-c2ccccc2NCC2=[NH+]CCN2)on1 ZINC000013438356 183380712 /nfs/dbraw/zinc/38/07/12/183380712.db2.gz LQBHYWDFUZWZET-UHFFFAOYSA-N 1 0 242.282 1.755 1 0 BDAFRO CCC[NH2+][C@@H]1Cc2c[nH]nc2C[C@H]1CCCO ZINC000026469549 169284321 /nfs/dbraw/zinc/28/43/21/169284321.db2.gz NVSKAXDWGLOUCO-ZYHUDNBSSA-N 1 0 237.347 1.265 1 0 BDAFRO CC[N@@H+]1CC[C@@]2(C1)c1cccc(C)c1NC2=O ZINC000033824255 170023554 /nfs/dbraw/zinc/02/35/54/170023554.db2.gz GZDBGOAVNVPJLI-CQSZACIVSA-N 1 0 230.311 1.911 1 0 BDAFRO CN(C)C(=O)Oc1ccc2c(c1)C[C@@H]([NH3+])CC2 ZINC000013492237 172381830 /nfs/dbraw/zinc/38/18/30/172381830.db2.gz MNNGVKDERCDSCG-NSHDSACASA-N 1 0 234.299 1.563 1 0 BDAFRO CN(C)C(=S)C1=CC[C@@H]2CC[C@H]1[N@@H+]2C ZINC000013519458 172393637 /nfs/dbraw/zinc/39/36/37/172393637.db2.gz SCGFJBIGWSECTN-PSASIEDQSA-N 1 0 210.346 1.668 1 0 BDAFRO C[NH+](C)[C@@H]1Cc2cccc3ncn(c32)C1 ZINC000013761096 172530565 /nfs/dbraw/zinc/53/05/65/172530565.db2.gz SHTKKIRPSYJFRO-SNVBAGLBSA-N 1 0 201.273 1.523 1 0 BDAFRO C[N@@H+]1CC[C@@]2(c3cccc(O)c3)CCC[C@@H]1[C@@H]2O ZINC000013454258 173142225 /nfs/dbraw/zinc/14/22/25/173142225.db2.gz CTLFZKBHJPSVMV-QLFBSQMISA-N 1 0 247.338 1.879 1 0 BDAFRO C[N@@H+]1CC[C@]2(C)c3ccccc3C[C@H]1[C@@]2(C)O ZINC000169346400 173165714 /nfs/dbraw/zinc/16/57/14/173165714.db2.gz SSJHPSNXHBBMES-RRFJBIMHSA-N 1 0 231.339 1.956 1 0 BDAFRO CN1C[C@H]2CC[C@H](O)[C@@H]1C[N@@H+]2Cc1ccccc1 ZINC000028712969 173197460 /nfs/dbraw/zinc/19/74/60/173197460.db2.gz NHNVWOOBLVBHIJ-ILXRZTDVSA-N 1 0 246.354 1.326 1 0 BDAFRO C[N@H+]1[C@@H]2CC[C@H]1C[C@@H](OC(=O)c1ccc[nH]1)C2 ZINC000103235776 173206441 /nfs/dbraw/zinc/20/64/41/173206441.db2.gz USUNCFVBSYKGRI-URLYPYJESA-N 1 0 234.299 1.797 1 0 BDAFRO COc1ccc2[nH]c3c(c2c1)CC[NH2+][C@H]3CO ZINC000028948110 175201903 /nfs/dbraw/zinc/20/19/03/175201903.db2.gz RAKVABWPDBXVLB-LBPRGKRZSA-N 1 0 232.283 1.356 1 0 BDAFRO Cc1nc(-c2cc3c(c(F)c2)O[C@@H](C[NH3+])C3)c[nH]1 ZINC000067872304 642714372 /nfs/dbraw/zinc/71/43/72/642714372.db2.gz SAZGASDPJBTIDZ-SNVBAGLBSA-N 1 0 247.273 1.786 1 0 BDAFRO Cc1cccc2c1O[C@H](C1=[NH+]CCN1)CO2 ZINC000027986311 179222849 /nfs/dbraw/zinc/22/28/49/179222849.db2.gz KMHJGMIIPDSIBH-JTQLQIEISA-N 1 0 218.256 1.137 1 0 BDAFRO Cc1cccc2c1OC[C@H](C1=[NH+]CCN1)O2 ZINC000027978743 179221042 /nfs/dbraw/zinc/22/10/42/179221042.db2.gz RSXPODBEERADAT-SNVBAGLBSA-N 1 0 218.256 1.137 1 0 BDAFRO C[C@H]1CCC[C@@H]([NH2+][C@@H]2CCCCNC2=O)C1 ZINC000004989210 191120918 /nfs/dbraw/zinc/12/09/18/191120918.db2.gz QXPOPAWVLRBGAF-QJPTWQEYSA-N 1 0 224.348 1.823 1 0 BDAFRO CCOP([O-])(O)(OCC)[C@@]1(C)CCC[NH2+]1 ZINC000604975736 352454549 /nfs/dbraw/zinc/45/45/49/352454549.db2.gz ONZBKIDRYZWCBF-VIFPVBQESA-N 1 0 238.244 1.795 2 0 BDAFRO NC(=O)c1cccc2[nH]c([C@@H]3CCC[NH2+]C3)nc21 ZINC000033963123 188111142 /nfs/dbraw/zinc/11/11/42/188111142.db2.gz JNAJEIQVMLOVDR-MRVPVSSYSA-N 1 0 244.298 1.129 1 0 BDAFRO C1=[NH+]C[C@@H]([C@H]2[C@@H]3CCc4ccccc4[C@@H]32)N1 ZINC000013862127 188105640 /nfs/dbraw/zinc/10/56/40/188105640.db2.gz NZVJVCYFFNFQEF-ZOBORPQBSA-N 1 0 212.296 1.963 1 0 BDAFRO BrC1=NO[C@H]2C[C@@H]3CC[C@@H]([NH2+]3)[C@@H]12 ZINC000169347063 188161538 /nfs/dbraw/zinc/16/15/38/188161538.db2.gz HPVKYWVVQJQEGX-BNHYGAARSA-N 1 0 231.093 1.234 1 0 BDAFRO OCC[NH2+]CCc1c[nH]c2ccc(F)cc12 ZINC000095605235 188146460 /nfs/dbraw/zinc/14/64/60/188146460.db2.gz CCEYYFFXYLNRDR-UHFFFAOYSA-N 1 0 222.263 1.431 1 0 BDAFRO CCCNC(=O)[C@H]1C[C@@H]2C[NH2+]C[C@@H](C2)C1 ZINC000101688949 169244884 /nfs/dbraw/zinc/24/48/84/169244884.db2.gz FEIJFKLKIQDCEV-URLYPYJESA-N 1 0 210.321 1.148 1 0 BDAFRO Clc1ccc2ncc(N3CC[NH2+]CC3)nc2c1 ZINC000025969361 132333243 /nfs/dbraw/zinc/33/32/43/132333243.db2.gz TYIPSMXKXQALRO-UHFFFAOYSA-N 1 0 248.717 1.693 1 0 BDAFRO CCNC(=O)[C@@H]([NH3+])Cc1c(C)cc(O)cc1C ZINC000028346967 170090247 /nfs/dbraw/zinc/09/02/47/170090247.db2.gz IPSZXPJFPXMRRM-LBPRGKRZSA-N 1 0 236.315 1.015 1 0 BDAFRO CCOC1=NO[C@]2(C1)C[C@H]1CC[C@@H](C2)[N@H+]1C ZINC000101551414 170320827 /nfs/dbraw/zinc/32/08/27/170320827.db2.gz QPHONNPCPVUNGM-PEGIJTEDSA-N 1 0 224.304 1.752 1 0 BDAFRO C[NH+]1CCC2(CC1)Cc1ccccc1C(=O)O2 ZINC000029567127 173002830 /nfs/dbraw/zinc/00/28/30/173002830.db2.gz YZTMJGWNORVVMX-UHFFFAOYSA-N 1 0 231.295 1.864 1 0 BDAFRO C[N@@H+]1C[C@H]2C[C@@H]1CN2c1ccc(Cl)nn1 ZINC000027319748 173200304 /nfs/dbraw/zinc/20/03/04/173200304.db2.gz WKMLUGOFDWMYKZ-HTQZYQBOSA-N 1 0 224.695 1.023 1 0 BDAFRO CN1c2c(cccc2Cl)C[C@H]1C1=[NH+]CCN1 ZINC000029340626 173208005 /nfs/dbraw/zinc/20/80/05/173208005.db2.gz BZWKPGNRNCJTRH-JTQLQIEISA-N 1 0 235.718 1.703 1 0 BDAFRO CN1c2c(cccc2Cl)C[C@@H]1C1=[NH+]CCN1 ZINC000029340623 173208995 /nfs/dbraw/zinc/20/89/95/173208995.db2.gz BZWKPGNRNCJTRH-SNVBAGLBSA-N 1 0 235.718 1.703 1 0 BDAFRO CNC(=O)c1cc2c(c[n+]1C)[nH]c1ccccc12 ZINC000026716224 173310258 /nfs/dbraw/zinc/31/02/58/173310258.db2.gz ZKYQRCKZQZBROA-UHFFFAOYSA-O 1 0 240.286 1.505 1 0 BDAFRO C[NH2+]C1=C[C@@H]2NC(=O)C=C(C(F)(F)F)[C@H]2C=C1 ZINC000101111643 173322051 /nfs/dbraw/zinc/32/20/51/173322051.db2.gz VLAWGFXVZJGSQT-APPZFPTMSA-N 1 0 244.216 1.263 1 0 BDAFRO COC1=NO[C@]2(C1)C[C@H]1CC[C@@H](C2)[N@H+]1C ZINC000103040840 174014110 /nfs/dbraw/zinc/01/41/10/174014110.db2.gz LKKWZGMQIQGYEB-DOFRTFSJSA-N 1 0 210.277 1.362 1 0 BDAFRO COc1cc2c(CO)cnc(C[NH3+])c2cc1OC ZINC000029340501 175019167 /nfs/dbraw/zinc/01/91/67/175019167.db2.gz BRCPLZKCWMVLRY-UHFFFAOYSA-N 1 0 248.282 1.203 1 0 BDAFRO COc1ccc(C2=NO[C@@H]3C[N@H+](C)C[C@@H]23)cc1 ZINC000073170185 175085651 /nfs/dbraw/zinc/08/56/51/175085651.db2.gz QSEQTQWKHYQGKG-VXGBXAGGSA-N 1 0 232.283 1.360 1 0 BDAFRO COc1ccc2c(c1)n(C=O)c1c2CC[NH2+]C1 ZINC000014684216 175224016 /nfs/dbraw/zinc/22/40/16/175224016.db2.gz LIOACHGLIRJXPY-UHFFFAOYSA-N 1 0 230.267 1.334 1 0 BDAFRO COc1cccc2c1CCN(CC1=[NH+]CCN1)C2 ZINC000027705923 175301142 /nfs/dbraw/zinc/30/11/42/175301142.db2.gz ICRSKUXDBPFXTA-UHFFFAOYSA-N 1 0 245.326 1.055 1 0 BDAFRO C[C@H](Oc1cccc2[nH]ccc21)C1=[NH+]CCN1 ZINC000027707131 177024074 /nfs/dbraw/zinc/02/40/74/177024074.db2.gz HMCDLGGSLRYKCK-VIFPVBQESA-N 1 0 229.283 1.937 1 0 BDAFRO C[C@H](CCOC(=O)N1CC[C@@H]1C)[NH+](C)C ZINC000040860016 177172733 /nfs/dbraw/zinc/17/27/33/177172733.db2.gz DFWFSPIOWBIFQT-ZJUUUORDSA-N 1 0 214.309 1.557 1 0 in-vitro BDAFRO Cc1oc2c(c(=O)c1C)[C@@H]1CC[C@H](C2)[N@H+]1C ZINC000000967698 560179994 /nfs/dbraw/zinc/17/99/94/560179994.db2.gz WBTZDCUVPGAROE-ZJUUUORDSA-N 1 0 219.284 1.948 1 0 in-vitro BDAFRO Clc1cccc2nn(NC3=[NH+]CCN3)cc21 ZINC000040979984 180593589 /nfs/dbraw/zinc/59/35/89/180593589.db2.gz HYCZBNGNFYFMQS-UHFFFAOYSA-N 1 0 235.678 1.192 1 0 BDAFRO Brc1ncccc1OC[C@@H]1CC[NH2+]1 ZINC000013781184 188106439 /nfs/dbraw/zinc/10/64/39/188106439.db2.gz APRWFNJAFUPZCN-ZETCQYMHSA-N 1 0 243.104 1.585 1 0 BDAFRO CC(=O)O[C@H]1CCCC[C@@H]1[NH+]1CCN(C)CC1 ZINC000103282179 188150932 /nfs/dbraw/zinc/15/09/32/188150932.db2.gz KPLUVBAAESESHN-STQMWFEESA-N 1 0 240.347 1.108 1 0 BDAFRO NC(=[NH2+])c1ccc(NC(=O)c2ccco2)cc1 ZINC000001663223 181195146 /nfs/dbraw/zinc/19/51/46/181195146.db2.gz ONHBOYUTNYMKLR-UHFFFAOYSA-N 1 0 229.239 1.816 1 0 BDAFRO [NH2+]=C(NCc1cccnc1)c1ccccn1 ZINC000095595719 181198742 /nfs/dbraw/zinc/19/87/42/181198742.db2.gz OBJNEORDYHEMDE-UHFFFAOYSA-N 1 0 212.256 1.592 1 0 BDAFRO c1[nH+]cn2c1cccc2CCCCc1nn[nH]n1 ZINC000029412827 183336403 /nfs/dbraw/zinc/33/64/03/183336403.db2.gz SKXJCZQOJWCMPK-UHFFFAOYSA-N 1 0 242.286 1.413 1 0 BDAFRO c1cc2c(c3c1OCO3)[C@H]1C[NH2+]C[C@@H](C2)C1 ZINC000028470179 183367197 /nfs/dbraw/zinc/36/71/97/183367197.db2.gz JCOOLTXCASTQDG-WCBMZHEXSA-N 1 0 217.268 1.665 1 0 BDAFRO CN1C[C@@H](C2=[NH+]CCN2)Oc2ccc(F)cc21 ZINC000003988973 132316175 /nfs/dbraw/zinc/31/61/75/132316175.db2.gz JMXUOJSCQIKAFV-NSHDSACASA-N 1 0 235.262 1.025 1 0 BDAFRO CC(C)[NH2+][C@@H](C)[C@@H](O)COc1ccccc1 ZINC000169319853 167132900 /nfs/dbraw/zinc/13/29/00/167132900.db2.gz HMPHEDPUQHQOQO-AAEUAGOBSA-N 1 0 223.316 1.813 1 0 BDAFRO CC[C@H](Oc1cccc(N)c1C)C1=[NH+]CCN1 ZINC000027704179 171590869 /nfs/dbraw/zinc/59/08/69/171590869.db2.gz YPKIJWHDGWLXDZ-NSHDSACASA-N 1 0 233.315 1.736 1 0 BDAFRO CCc1nnn(C23C[C@@H]4C[C@@H](CC([NH3+])(C4)C2)C3)n1 ZINC000045355227 172068386 /nfs/dbraw/zinc/06/83/86/172068386.db2.gz JWJYNKWPROBZEP-ASZHBFLOSA-N 1 0 247.346 1.242 1 0 BDAFRO Cn1cc(CC[NH+](C)C)c2cc(O)ccc21 ZINC000040980557 172478354 /nfs/dbraw/zinc/47/83/54/172478354.db2.gz MRSBJIAZTHGJAP-UHFFFAOYSA-N 1 0 218.300 1.988 1 0 BDAFRO CN1C[C@@H](c2ccccc2Cl)NC1=[NH2+] ZINC000027708982 173188311 /nfs/dbraw/zinc/18/83/11/173188311.db2.gz NNWAXLOJDQOFJN-VIFPVBQESA-N 1 0 209.680 1.641 1 0 BDAFRO COc1cc2c(cc1OC)[C@@H](O)[C@H]([NH3+])CCC2 ZINC000026650644 175025330 /nfs/dbraw/zinc/02/53/30/175025330.db2.gz WOUFLLBYLIBMJV-ZWNOBZJWSA-N 1 0 237.299 1.401 1 0 BDAFRO COc1cc2c(cc1OC)[C@H](O)[C@@H]([NH3+])CCC2 ZINC000026650639 175026433 /nfs/dbraw/zinc/02/64/33/175026433.db2.gz WOUFLLBYLIBMJV-GWCFXTLKSA-N 1 0 237.299 1.401 1 0 BDAFRO COc1ccc(OC)c([C@@H]2OCC[NH2+][C@H]2C)c1 ZINC000003604758 175167690 /nfs/dbraw/zinc/16/76/90/175167690.db2.gz FPJVRCKJQFTRBV-TVQRCGJNSA-N 1 0 237.299 1.753 1 0 BDAFRO C[C@H](NOC[C@H](O)C[NH2+]C(C)(C)C)C1CC1 ZINC000028755462 176884594 /nfs/dbraw/zinc/88/45/94/176884594.db2.gz NAAIIHPWCFXCRZ-GXSJLCMTSA-N 1 0 230.352 1.055 1 0 BDAFRO CCC[NH+]1CCN(c2cccc(C(N)=O)c2)CC1 ZINC000040379109 534933848 /nfs/dbraw/zinc/93/38/48/534933848.db2.gz LCOABFVMTQWSFG-UHFFFAOYSA-N 1 0 247.342 1.318 1 0 BDAFRO CC1(C)O[C@@]2(C)C[C@@H]3CC[C@H](CO)[C@]([NH3+])(C2)[C@@H]31 ZINC000085543312 560071115 /nfs/dbraw/zinc/07/11/15/560071115.db2.gz WXIBYDKQHMQAPU-GGFUIZRSSA-N 1 0 239.359 1.680 1 0 biogenic,in-vitro BDAFRO COc1cccc2snc(N3CC[NH2+]CC3)c21 ZINC000013650154 188106017 /nfs/dbraw/zinc/10/60/17/188106017.db2.gz QKFUBSAOOVBJKU-UHFFFAOYSA-N 1 0 249.339 1.715 1 0 BDAFRO O=C(CC1CCCC1)N1C[C@H]2C[NH2+]C[C@H](C2)C1 ZINC000103243635 188150484 /nfs/dbraw/zinc/15/04/84/188150484.db2.gz YCWWUOSIIVXXNR-BETUJISGSA-N 1 0 236.359 1.635 1 0 BDAFRO O=C1c2cc(Cl)ccc2C[C@@H]2C[NH2+]CCN12 ZINC000096907548 182843160 /nfs/dbraw/zinc/84/31/60/182843160.db2.gz UMHOHNRDOOBXDJ-SNVBAGLBSA-N 1 0 236.702 1.310 1 0 BDAFRO O=c1oc2ncccc2n1CC[NH+]1CCCC1 ZINC000000016339 183012671 /nfs/dbraw/zinc/01/26/71/183012671.db2.gz OKRXJFBGOPXGGY-UHFFFAOYSA-N 1 0 233.271 1.085 1 0 BDAFRO Clc1cccc2nc(N3CC[NH2+]CC3)cnc12 ZINC000025967770 132333356 /nfs/dbraw/zinc/33/33/56/132333356.db2.gz KORBCJIHDGIPOA-UHFFFAOYSA-N 1 0 248.717 1.693 1 0 BDAFRO C[NH+]1CCN(c2cc3ccccc3cn2)CC1 ZINC000039374818 132346617 /nfs/dbraw/zinc/34/66/17/132346617.db2.gz CFMSRRKPZHTMEX-UHFFFAOYSA-N 1 0 227.311 1.987 1 0 BDAFRO CCNc1ccc(NC(=[NH2+])NCCO)cc1 ZINC000169325196 170174093 /nfs/dbraw/zinc/17/40/93/170174093.db2.gz KVZBPQNLYZLYMA-UHFFFAOYSA-N 1 0 222.292 1.047 1 0 BDAFRO CCOC(=O)c1cc(C2=C[C@@H]3CC[C@H]2[NH2+]3)on1 ZINC000073164523 170291346 /nfs/dbraw/zinc/29/13/46/170291346.db2.gz GRJVDTFANVTLDV-IONNQARKSA-N 1 0 234.255 1.369 1 0 BDAFRO CN(C)C(=O)Oc1cccc2c1[C@@H]([NH3+])CC2 ZINC000013492221 172381837 /nfs/dbraw/zinc/38/18/37/172381837.db2.gz KUTPSNLZCMOGGE-VIFPVBQESA-N 1 0 220.272 1.693 1 0 BDAFRO C[N@@H+]1CCCC[C@@H]1CN1CCCCC1=O ZINC000013554180 173004900 /nfs/dbraw/zinc/00/49/00/173004900.db2.gz TYLBKAZWHNTRBP-LLVKDONJSA-N 1 0 210.321 1.483 1 0 BDAFRO C[N@@H+]1CC[C@@]2(C)c3cc(O)ccc3O[C@H]2C1 ZINC000096927292 173138223 /nfs/dbraw/zinc/13/82/23/173138223.db2.gz INCFQRUWTDRKPR-STQMWFEESA-N 1 0 219.284 1.746 1 0 BDAFRO C[N@@H+]1C[C@@H]2C[C@H]1CN2c1ccc(Cl)nn1 ZINC000000025854 173190429 /nfs/dbraw/zinc/19/04/29/173190429.db2.gz WKMLUGOFDWMYKZ-YUMQZZPRSA-N 1 0 224.695 1.023 1 0 BDAFRO CN1c2ccc(Cl)cc2C[C@@H]1C1=[NH+]CCN1 ZINC000029337975 173208762 /nfs/dbraw/zinc/20/87/62/173208762.db2.gz AMGRNYFVUYGWDC-LLVKDONJSA-N 1 0 235.718 1.703 1 0 BDAFRO C[NH2+]CCn1c(=O)ccc2c(C)cc(C)nc21 ZINC000141888138 173361832 /nfs/dbraw/zinc/36/18/32/173361832.db2.gz JKWJCHYINBNYTQ-UHFFFAOYSA-N 1 0 231.299 1.233 1 0 BDAFRO C[NH2+]Cc1nc(-c2cn(C)c3ccccc23)no1 ZINC000000012011 173395220 /nfs/dbraw/zinc/39/52/20/173395220.db2.gz YWQWQCWFRBTDBK-UHFFFAOYSA-N 1 0 242.282 1.948 1 0 BDAFRO COc1ccc(OC)c(-n2cccc2CC[NH3+])c1 ZINC000028137737 175163628 /nfs/dbraw/zinc/16/36/28/175163628.db2.gz PYXVXIXRKUIKNK-UHFFFAOYSA-N 1 0 246.310 1.996 1 0 BDAFRO COc1ccc(OC)c2c1[C@H]1C[C@H]([NH3+])[C@@H]2O1 ZINC000006018100 175171125 /nfs/dbraw/zinc/17/11/25/175171125.db2.gz RHPOKPZQQSMKKC-RMUHFYJVSA-N 1 0 221.256 1.547 1 0 BDAFRO COc1ccc2[nH]c3c(c2c1)CCN[C@@H]3C[NH3+] ZINC000028948112 175202083 /nfs/dbraw/zinc/20/20/83/175202083.db2.gz VGUFUCJGTJBSQU-GFCCVEGCSA-N 1 0 231.299 1.322 1 0 BDAFRO COc1ccc2c(c1)snc2N1CC[NH2+]CC1 ZINC000013650156 175205343 /nfs/dbraw/zinc/20/53/43/175205343.db2.gz RWZMYQRUAAGRQO-UHFFFAOYSA-N 1 0 249.339 1.715 1 0 BDAFRO COc1ccc2c(c1)C[C@@H]1C[NH2+]C[C@H]2C1 ZINC000013981587 175210509 /nfs/dbraw/zinc/21/05/09/175210509.db2.gz IJGXBJUJDSODSN-GXSJLCMTSA-N 1 0 203.285 1.944 1 0 BDAFRO COc1cccc([C@@H](O)C[n+]2ccn(C)c2)c1 ZINC000026392748 175289427 /nfs/dbraw/zinc/28/94/27/175289427.db2.gz NZYGRVHWBRQFRY-ZDUSSCGKSA-N 1 0 233.291 1.055 1 0 BDAFRO COc1cccc2c1C[C@@H](C1=[NH+]CCN1)N2C ZINC000028006349 175303160 /nfs/dbraw/zinc/30/31/60/175303160.db2.gz XPOFXRNCKMCYTD-NSHDSACASA-N 1 0 231.299 1.058 1 0 BDAFRO CC(=O)Nc1cccc(N2CC[NH+](C)CC2)c1 ZINC000013470065 534754019 /nfs/dbraw/zinc/75/40/19/534754019.db2.gz OMLAXTKEVYDHJS-UHFFFAOYSA-N 1 0 233.315 1.397 1 0 BDAFRO Cc1cc(C2CC2)cc2c1C(=O)N[C@H]1C[NH2+]C[C@H]21 ZINC000095592518 177951044 /nfs/dbraw/zinc/95/10/44/177951044.db2.gz UBSKMMDAHTXYOM-OLZOCXBDSA-N 1 0 242.322 1.671 1 0 BDAFRO Cc1cc(N2C[C@@H]3C[NH2+]C[C@@H]32)cnc1Cl ZINC000028865895 178121519 /nfs/dbraw/zinc/12/15/19/178121519.db2.gz GCTVZTULKNGORX-WPRPVWTQSA-N 1 0 223.707 1.451 1 0 BDAFRO Cc1cc2nn(CC3=[NH+]CCN3)nc2cc1C ZINC000073198506 178305154 /nfs/dbraw/zinc/30/51/54/178305154.db2.gz KFMOAICELCSKSM-UHFFFAOYSA-N 1 0 229.287 1.050 1 0 BDAFRO C=Cc1ccc2n(c1=O)C[C@H]1C[NH2+]C[C@@H]2C1 ZINC000036079890 187422034 /nfs/dbraw/zinc/42/20/34/187422034.db2.gz VHMDFCVLQUZHMQ-KOLCDFICSA-N 1 0 216.284 1.198 1 0 BDAFRO O=c1[nH]c2cccc3c2n1C[C@@H]([NH2+]CC1CC1)C3 ZINC000012355934 187414177 /nfs/dbraw/zinc/41/41/77/187414177.db2.gz BZPXXRXAIGZHIA-NSHDSACASA-N 1 0 243.310 1.666 1 0 BDAFRO CC(=O)Nc1ccc2c(c1)[C@@H](O)[C@H]([NH3+])CCC2 ZINC000026641623 188110095 /nfs/dbraw/zinc/11/00/95/188110095.db2.gz FCXNVTCOBOKFRU-CHWSQXEVSA-N 1 0 234.299 1.342 1 0 BDAFRO Fc1cc([C@H]2C[C@H]3CC[C@@H]2[NH2+]3)cnc1F ZINC000027526101 180955608 /nfs/dbraw/zinc/95/56/08/180955608.db2.gz MRUWDSHKKDAQOD-MRTMQBJTSA-N 1 0 210.227 1.968 1 0 BDAFRO CCC[N@@H+]1CCC[C@@H]2Cc3nc(N)ncc3C[C@@H]21 ZINC000008584728 169198470 /nfs/dbraw/zinc/19/84/70/169198470.db2.gz TUFADSGTJUOBEH-MFKMUULPSA-N 1 0 246.358 1.648 1 0 in-vitro BDAFRO c1cc2c(ncc3nnn(C4CC[NH2+]CC4)c32)[nH]1 ZINC000096271456 183371593 /nfs/dbraw/zinc/37/15/93/183371593.db2.gz PJXNQWVTONZJKR-UHFFFAOYSA-N 1 0 242.286 1.232 1 0 BDAFRO c1cc([C@@]23C[C@@H]2C[NH2+]C3)cc2c1OCO2 ZINC000040846226 183372327 /nfs/dbraw/zinc/37/23/27/183372327.db2.gz SORAOFDLRJVDCY-SKDRFNHKSA-N 1 0 203.241 1.276 1 0 BDAFRO c1nocc1-c1ccccc1NCC1=[NH+]CCN1 ZINC000013438365 183382384 /nfs/dbraw/zinc/38/23/84/183382384.db2.gz CDXFPRMENPXJMR-UHFFFAOYSA-N 1 0 242.282 1.755 1 0 BDAFRO Cc1cc(C)c2c(c1)N(C)C[C@H](C1=[NH+]CCN1)O2 ZINC000013518855 132322069 /nfs/dbraw/zinc/32/20/69/132322069.db2.gz OZFWWNSMBPWOOR-GFCCVEGCSA-N 1 0 245.326 1.502 1 0 BDAFRO Clc1ccc(N2CC[C@H]3C[NH2+][C@H]3C2)cn1 ZINC000034181756 132336475 /nfs/dbraw/zinc/33/64/75/132336475.db2.gz YHOMDZMYCWJHFA-WPRPVWTQSA-N 1 0 223.707 1.533 1 0 BDAFRO CC[N@@H+]1CC[C@]2(C1)c1cccc(C)c1NC2=O ZINC000033824256 170014380 /nfs/dbraw/zinc/01/43/80/170014380.db2.gz GZDBGOAVNVPJLI-AWEZNQCLSA-N 1 0 230.311 1.911 1 0 BDAFRO CC[NH2+][C@H]1Cc2ccc(OC)c(OC)c2C1 ZINC000029225590 170169994 /nfs/dbraw/zinc/16/99/94/170169994.db2.gz CLYMSXGRXNBQDU-JTQLQIEISA-N 1 0 221.300 1.781 1 0 BDAFRO CCOC(=O)[C@@]1(c2ccccc2)C[C@@H]1C[NH2+]C ZINC000026991035 170262953 /nfs/dbraw/zinc/26/29/53/170262953.db2.gz VOJXYABPWUYFAV-TZMCWYRMSA-N 1 0 233.311 1.727 1 0 BDAFRO C[NH2+]C[C@H]1CC(=O)N(c2ccc(OC)cc2)C1 ZINC000013833926 173377757 /nfs/dbraw/zinc/37/77/57/173377757.db2.gz KICGVYQAFLICNV-SNVBAGLBSA-N 1 0 234.299 1.268 1 0 BDAFRO COc1cc2c(cc1OC)[C@H](O)[C@H]([NH3+])CCC2 ZINC000026650635 175026764 /nfs/dbraw/zinc/02/67/64/175026764.db2.gz WOUFLLBYLIBMJV-MFKMUULPSA-N 1 0 237.299 1.401 1 0 BDAFRO COc1ccc(OC)c2c1[C@H]1C[C@@H]([NH3+])[C@@H]2O1 ZINC000006018102 175171290 /nfs/dbraw/zinc/17/12/90/175171290.db2.gz RHPOKPZQQSMKKC-JSTDYGSISA-N 1 0 221.256 1.547 1 0 BDAFRO C[C@@H]1C[N@H+](C)CC[C@@]12COc1c2cccc1O ZINC000029481389 176269356 /nfs/dbraw/zinc/26/93/56/176269356.db2.gz BQENLWFUKSDROS-QMTHXVAHSA-N 1 0 233.311 1.994 1 0 BDAFRO O=C1[C@H]2C[C@H](C[N@@H+]3CCCC[C@H]23)[C@H]2CCCCN12 ZINC000005425885 560201946 /nfs/dbraw/zinc/20/19/46/560201946.db2.gz YQMWQSMYVPLYDI-XJFOESAGSA-N 1 0 248.370 1.872 1 0 biogenic,in-vitro BDAFRO Cc1cc2ncn(CC3=[NH+]CCN3)c2cc1C ZINC000073198093 178304775 /nfs/dbraw/zinc/30/47/75/178304775.db2.gz QANWZYWIKGNZNH-UHFFFAOYSA-N 1 0 228.299 1.655 1 0 BDAFRO CC1(C)NC(=[NH2+])NC(=[NH2+])N1c1ccccc1[S-] ZINC000028247377 534963389 /nfs/dbraw/zinc/96/33/89/534963389.db2.gz PDPALEKFUDTPPA-UHFFFAOYSA-N 1 0 249.343 1.161 1 0 BDAFRO CC1(C)O[C@@]2(C)CC[C@@H]1[C@]([NH3+])(CCO)C2 ZINC000085543329 290757483 /nfs/dbraw/zinc/75/74/83/290757483.db2.gz PVNBXBWECOWCNG-DLOVCJGASA-N 1 0 213.321 1.434 1 0 biogenic,in-vitro BDAFRO O=[N+]1Cc2ccccc2CC12CCOCC2 ZINC000027555069 188110176 /nfs/dbraw/zinc/11/01/76/188110176.db2.gz IXAUOFFTEQWJSV-UHFFFAOYSA-N 1 0 217.268 1.721 1 0 BDAFRO C[NH+](C)CCOc1ccc(-n2ccnc2)cc1 ZINC000013588742 188105862 /nfs/dbraw/zinc/10/58/62/188105862.db2.gz YXXLYPOJAQBHAQ-UHFFFAOYSA-N 1 0 231.299 1.813 1 0 BDAFRO [NH2+]=C1OCCN1Cc1ccc(Cl)nc1 ZINC000003993741 181207676 /nfs/dbraw/zinc/20/76/76/181207676.db2.gz SQFNSAVOYBZNRJ-UHFFFAOYSA-N 1 0 211.652 1.502 1 0 BDAFRO Nc1cc([C@H]2C[C@H]3CC[C@@H]2[NH2+]3)cnc1Cl ZINC000027526063 181691338 /nfs/dbraw/zinc/69/13/38/181691338.db2.gz QUOARABQCFZLNV-MRTMQBJTSA-N 1 0 223.707 1.925 1 0 BDAFRO C[C@@H]1Cc2ccccc2N(C)[C@@H]1C1=[NH+]CCN1 ZINC000029338008 132334231 /nfs/dbraw/zinc/33/42/31/132334231.db2.gz CQKIHIPTCYCQSO-MFKMUULPSA-N 1 0 229.327 1.685 1 0 BDAFRO Clc1ccnc(N2C[C@H]3CC[C@@H](C2)[NH2+]3)n1 ZINC000053246780 132363002 /nfs/dbraw/zinc/36/30/02/132363002.db2.gz KPJIKLOXAIKAGU-OCAPTIKFSA-N 1 0 224.695 1.071 1 0 BDAFRO CCOC1=NO[C@]2(C1)C[C@H]1CC[C@@H](C2)[NH2+]1 ZINC000101551386 170320820 /nfs/dbraw/zinc/32/08/20/170320820.db2.gz XUXACUHQQPQZLC-DOFRTFSJSA-N 1 0 210.277 1.410 1 0 BDAFRO CN1C[NH+]=C(NCc2ccccc2)c2[nH]cnc21 ZINC000027328440 173180449 /nfs/dbraw/zinc/18/04/49/173180449.db2.gz WJZVICKMRDRYPS-UHFFFAOYSA-N 1 0 241.298 1.353 1 0 BDAFRO C[N@H+]1C[C@H]2CN(c3ccc(Cl)nc3)C[C@H]2C1 ZINC000040423939 173198979 /nfs/dbraw/zinc/19/89/79/173198979.db2.gz QZPCTRNKBFDOCH-AOOOYVTPSA-N 1 0 237.734 1.733 1 0 BDAFRO COc1cc(OC)c([C@@H]2CC[C@@H]2[NH3+])cc1OC ZINC000005998888 175008002 /nfs/dbraw/zinc/00/80/02/175008002.db2.gz FVHLLYXOSNOULA-WPRPVWTQSA-N 1 0 237.299 1.917 1 0 BDAFRO COc1cc2c(C=O)cnc(C[NH3+])c2cc1OC ZINC000029320625 175018316 /nfs/dbraw/zinc/01/83/16/175018316.db2.gz COJPELDAZGROTJ-UHFFFAOYSA-N 1 0 246.266 1.523 1 0 BDAFRO COc1ccc(C2=NO[C@@H](C[NH+](C)C)C2)cc1 ZINC000073159752 175085320 /nfs/dbraw/zinc/08/53/20/175085320.db2.gz YZKBNLUSACIAKH-GFCCVEGCSA-N 1 0 234.299 1.750 1 0 BDAFRO COc1ccc(N2C[C@H](C[NH+](C)C)CC2=O)cc1 ZINC000013833929 175140098 /nfs/dbraw/zinc/14/00/98/175140098.db2.gz MDBQSDOKMQFJRX-NSHDSACASA-N 1 0 248.326 1.610 1 0 BDAFRO COc1ccc(NC2=[NH+]CCN2)c(C)c1OC ZINC000029464922 175149509 /nfs/dbraw/zinc/14/95/09/175149509.db2.gz FAFGGANFZMERDR-UHFFFAOYSA-N 1 0 235.287 1.383 1 0 BDAFRO COc1cccc2nc(N3CC[NH+](C)CC3)oc21 ZINC000028713678 175307850 /nfs/dbraw/zinc/30/78/50/175307850.db2.gz AVQCCXICIZAVCB-UHFFFAOYSA-N 1 0 247.298 1.588 1 0 BDAFRO C[C@H]1c2ccccc2CCN1CC1=[NH+]CCN1 ZINC000027709624 177437697 /nfs/dbraw/zinc/43/76/97/177437697.db2.gz WXPRTRQCIYCSER-NSHDSACASA-N 1 0 229.327 1.607 1 0 BDAFRO Cc1cccc(OC[C@@H](O)C[NH2+][C@H](C)C[18F])c1 ZINC000101547357 179171031 /nfs/dbraw/zinc/17/10/31/179171031.db2.gz DIYDLIFSZIZBCW-PLPJJUSKSA-N 1 0 240.309 1.682 1 0 BDAFRO C[NH+](C)CCOC(=O)Nc1ccnc(Cl)c1 ZINC000028977295 188109872 /nfs/dbraw/zinc/10/98/72/188109872.db2.gz DQSFBUPXZJCOJM-UHFFFAOYSA-N 1 0 243.694 1.845 1 0 BDAFRO CN1CC(c2ccccc2)CN(C)C1=[NH2+] ZINC000027747305 188110131 /nfs/dbraw/zinc/11/01/31/188110131.db2.gz LDNHYOXOKFCVRO-UHFFFAOYSA-N 1 0 203.289 1.582 1 0 BDAFRO CC(=O)Nc1ccc2c(c1)[C@@H]1C[C@H]2C[NH2+]C1 ZINC000028526156 188110143 /nfs/dbraw/zinc/11/01/43/188110143.db2.gz BYKPIBZUEKZONO-VHSXEESVSA-N 1 0 216.284 1.819 1 0 BDAFRO OC[C@@H]1CCC(NCc2ccccc2)=[NH+]1 ZINC000026577958 183115558 /nfs/dbraw/zinc/11/55/58/183115558.db2.gz MHCDANHXHAZFLE-NSHDSACASA-N 1 0 204.273 1.329 1 0 BDAFRO OC[C@H]1CCCC(NCc2ccccc2)=[NH+]1 ZINC000026579730 183146973 /nfs/dbraw/zinc/14/69/73/183146973.db2.gz DGEZPPFAWZEIJP-GFCCVEGCSA-N 1 0 218.300 1.720 1 0 BDAFRO c1cc(-c2cncc(O[C@@H]3CC[NH2+]C3)c2)ccn1 ZINC000026006249 183329269 /nfs/dbraw/zinc/32/92/69/183329269.db2.gz FJCJTVWDUMXKHO-CYBMUJFWSA-N 1 0 241.294 1.884 1 0 BDAFRO c1cc2oc(N3CC[NH+]4CCC3CC4)nc2cn1 ZINC000045390158 183378727 /nfs/dbraw/zinc/37/87/27/183378727.db2.gz CEKDIBLPETYROS-UHFFFAOYSA-N 1 0 244.298 1.507 1 0 BDAFRO Cc1cc(-c2ccccc2)nc2[n+]1CCN2C ZINC000003214909 177686146 /nfs/dbraw/zinc/68/61/46/177686146.db2.gz CTUFRSSKDBMZDG-UHFFFAOYSA-N 1 0 226.303 1.794 3 0 BDAFRO CC[C@H](C)[C@H]([NH3+])C(=O)N1Cc2cccnc2C1 ZINC000040379378 171394236 /nfs/dbraw/zinc/39/42/36/171394236.db2.gz SLVUQLXWPWHPBQ-CABZTGNLSA-N 1 0 233.315 1.297 1 0 BDAFRO C[NH+](C)[C@@H]1CCc2c(O)cc(O)cc2C1 ZINC000029323854 172530491 /nfs/dbraw/zinc/53/04/91/172530491.db2.gz DFBYAHSIYNDIBO-SECBINFHSA-N 1 0 207.273 1.517 1 0 BDAFRO C[N@@H+]1CCCC[C@H]1[C@H](O)COc1ccccc1 ZINC000026186538 173010216 /nfs/dbraw/zinc/01/02/16/173010216.db2.gz QQNBBEGWAYXFQS-UONOGXRCSA-N 1 0 235.327 1.911 1 0 BDAFRO CN1c2cc(Cl)ccc2C[C@@H]1C1=[NH+]CCN1 ZINC000028020510 173208304 /nfs/dbraw/zinc/20/83/04/173208304.db2.gz DICDHMYFGGYMGB-LLVKDONJSA-N 1 0 235.718 1.703 1 0 BDAFRO CNC(=O)Oc1ccc2c(c1)[C@]1(C)CC[NH2+][C@H]1N2 ZINC000013779932 173293295 /nfs/dbraw/zinc/29/32/95/173293295.db2.gz JZTYZCGIRWVERO-AAEUAGOBSA-N 1 0 247.298 1.407 1 0 BDAFRO CSc1ccc(F)cc1NCC1=[NH+]CCN1 ZINC000013473766 175576559 /nfs/dbraw/zinc/57/65/59/175576559.db2.gz BCCMUPQZPVRDCD-UHFFFAOYSA-N 1 0 239.319 1.961 1 0 BDAFRO C[C@@H](Oc1ccccc1OC1CC1)C1=[NH+]CCN1 ZINC000073312422 176006299 /nfs/dbraw/zinc/00/62/99/176006299.db2.gz OHLOMHGVALXPJP-SNVBAGLBSA-N 1 0 246.310 1.997 1 0 BDAFRO Cc1ccc(C(=O)N2C[C@H]3C[NH2+]C[C@H](C3)C2)cc1 ZINC000103243659 178398463 /nfs/dbraw/zinc/39/84/63/178398463.db2.gz USPBHVSNSCMQLE-BETUJISGSA-N 1 0 244.338 1.677 1 0 BDAFRO Clc1ccc(N2CC[C@@]3(CC[NH2+]3)C2)cn1 ZINC000040423548 180581943 /nfs/dbraw/zinc/58/19/43/180581943.db2.gz JGNWYPPUUWHRGM-NSHDSACASA-N 1 0 223.707 1.677 1 0 BDAFRO Nc1nc2[nH]cc(C[NH+]3CCCCC3)c2c(=O)[nH]1 ZINC000029468046 181788508 /nfs/dbraw/zinc/78/85/08/181788508.db2.gz CHNOLHWHUABXAG-UHFFFAOYSA-N 1 0 247.302 1.232 1 0 BDAFRO O=C(Cc1ccccc1)N1C[C@H]2C[NH2+]C[C@H](C2)C1 ZINC000103257341 182042858 /nfs/dbraw/zinc/04/28/58/182042858.db2.gz IKFIMQWFWYJXBY-OKILXGFUSA-N 1 0 244.338 1.297 1 0 BDAFRO O=C(NC[C@H]1CC2CC[NH+]1CC2)c1ccccc1 ZINC000084709324 182235087 /nfs/dbraw/zinc/23/50/87/182235087.db2.gz QGXGAFJPLVNVNX-CQSZACIVSA-N 1 0 244.338 1.901 1 0 BDAFRO O[C@H](c1ccncc1)[C@H]1CC2CC[NH+]1CC2 ZINC000029485757 183230496 /nfs/dbraw/zinc/23/04/96/183230496.db2.gz AFXCHJUBHGTMHM-CHWSQXEVSA-N 1 0 218.300 1.599 1 0 BDAFRO CCC[NH+]1CCN(c2nc3ccncc3[nH]2)CC1 ZINC000040899107 169204261 /nfs/dbraw/zinc/20/42/61/169204261.db2.gz UYXVCQMBRDJMRW-UHFFFAOYSA-N 1 0 245.330 1.490 1 0 BDAFRO COc1cccc2nc(N3CC[NH2+]CC3)cnc21 ZINC000025968048 132333168 /nfs/dbraw/zinc/33/31/68/132333168.db2.gz MWGKSPVQRPREIR-UHFFFAOYSA-N 1 0 244.298 1.048 1 0 BDAFRO Brc1ccc(OC[C@@H]2CC[NH2+]2)cn1 ZINC000026719491 166097708 /nfs/dbraw/zinc/09/77/08/166097708.db2.gz MYOVLNAZGABXFO-ZETCQYMHSA-N 1 0 243.104 1.585 1 0 BDAFRO CC(C)CC1=[NH+]CC=Cc2[nH]c(N)nc21 ZINC000045391050 166785515 /nfs/dbraw/zinc/78/55/15/166785515.db2.gz HWNUMHPIOXMCTP-QMMMGPOBSA-N 1 0 204.277 1.381 1 0 BDAFRO CC(C)OC(=O)[C@@]1(c2ccccc2)C[C@H]1C[NH3+] ZINC000001846960 167168409 /nfs/dbraw/zinc/16/84/09/167168409.db2.gz IOQJXUCZTQSCNO-GXTWGEPZSA-N 1 0 233.311 1.855 1 0 BDAFRO CCc1cnn2c1nc([C@H]1CCC[NH2+]C1)cc2N ZINC000066259698 171928153 /nfs/dbraw/zinc/92/81/53/171928153.db2.gz WBFNTXRPIPRJPF-JTQLQIEISA-N 1 0 245.330 1.341 1 0 BDAFRO CN(C)C(=O)O[C@H]1C[C@H]2CCC[C@@H]1[N@@H+]2C ZINC000026567241 172382031 /nfs/dbraw/zinc/38/20/31/172382031.db2.gz ZBNZUHHNXBZXSS-UTLUCORTSA-N 1 0 212.293 1.310 1 0 BDAFRO CN1c2ccc(Cl)cc2C[C@H]1C1=[NH+]CCN1 ZINC000029337979 173208448 /nfs/dbraw/zinc/20/84/48/173208448.db2.gz AMGRNYFVUYGWDC-NSHDSACASA-N 1 0 235.718 1.703 1 0 BDAFRO CNC(=O)Oc1ccc2c(c1)[C@]1(C)CC[NH2+][C@@H]1N2 ZINC000013779933 173293491 /nfs/dbraw/zinc/29/34/91/173293491.db2.gz JZTYZCGIRWVERO-YPMHNXCESA-N 1 0 247.298 1.407 1 0 BDAFRO COc1cc(OC)c([C@H]2CC[C@@H]2[NH3+])cc1OC ZINC000005998893 175007742 /nfs/dbraw/zinc/00/77/42/175007742.db2.gz FVHLLYXOSNOULA-SCZZXKLOSA-N 1 0 237.299 1.917 1 0 BDAFRO COc1cc2c(cc1OC)[C@@H](O)[C@@H]([NH3+])CCC2 ZINC000026650649 175025862 /nfs/dbraw/zinc/02/58/62/175025862.db2.gz WOUFLLBYLIBMJV-GXFFZTMASA-N 1 0 237.299 1.401 1 0 BDAFRO COc1ccc(N2C[C@@H](C[NH+](C)C)CC2=O)cc1 ZINC000013833928 175139372 /nfs/dbraw/zinc/13/93/72/175139372.db2.gz MDBQSDOKMQFJRX-LLVKDONJSA-N 1 0 248.326 1.610 1 0 BDAFRO C[C@@H]([NH3+])[C@H](O)COc1cccc2ccccc21 ZINC000028769166 175812898 /nfs/dbraw/zinc/81/28/98/175812898.db2.gz CDDICCDVGUAMON-ZWNOBZJWSA-N 1 0 231.295 1.927 1 0 BDAFRO C[NH+]1CCN(c2ccnc(-c3ccoc3)n2)CC1 ZINC000004265633 536424052 /nfs/dbraw/zinc/42/40/52/536424052.db2.gz GQLQEIRKPRDBPG-UHFFFAOYSA-N 1 0 244.298 1.488 1 0 BDAFRO Cc1ccc(N)cc1O[C@@H](C)C1=[NH+]CCN1 ZINC000027704931 178709116 /nfs/dbraw/zinc/70/91/16/178709116.db2.gz NZGXKYYXYYBGJX-VIFPVBQESA-N 1 0 219.288 1.346 1 0 BDAFRO Cc1cc(N)cc(C)c1O[C@H](C)C1=[NH+]CCN1 ZINC000027705560 188282820 /nfs/dbraw/zinc/28/28/20/188282820.db2.gz KYSVXWLIYBMKQN-SNVBAGLBSA-N 1 0 233.315 1.655 1 0 BDAFRO C[n+]1cccc2c1CC[C@H]1CC[C@H](O)C[C@@H]21 ZINC000026287151 188283114 /nfs/dbraw/zinc/28/31/14/188283114.db2.gz WKJSEVFCXKUIJJ-NTZNESFSSA-N 1 0 218.320 1.702 1 0 BDAFRO Cn1cc[n+](C=Cc2ccc(O)cc2)c1 ZINC000026386099 188283539 /nfs/dbraw/zinc/28/35/39/188283539.db2.gz TTZJUISRTQGXBX-VOTSOKGWSA-O 1 0 201.249 1.646 1 0 BDAFRO CC(C)N1C(=O)CS[C@@H]1C1=CCC[N@H+](C)C1 ZINC000045286099 188297579 /nfs/dbraw/zinc/29/75/79/188297579.db2.gz LZFMBQWMZANYOC-GFCCVEGCSA-N 1 0 240.372 1.558 1 0 BDAFRO Cc1cccc([C@]2(O)OCC(C)(C)[NH2+][C@H]2C)c1 ZINC000053230314 188300741 /nfs/dbraw/zinc/30/07/41/188300741.db2.gz RLZACOPBIXSOEX-SMDDNHRTSA-N 1 0 235.327 1.927 1 0 in-vivo BDAFRO CC(C)Cn1cncc1CN[C@@H]1CCC[NH2+]C1 ZINC000067447354 188305083 /nfs/dbraw/zinc/30/50/83/188305083.db2.gz YCKHGMDQXHGUCL-GFCCVEGCSA-N 1 0 236.363 1.381 1 0 BDAFRO BrC1=NO[C@H]2C[C@@H]3C[NH2+]C[C@@H](C3)[C@@H]12 ZINC000169289762 188337809 /nfs/dbraw/zinc/33/78/09/188337809.db2.gz NPBPYBADQAKDGE-OOJXKGFFSA-N 1 0 245.120 1.339 1 0 BDAFRO NC(=O)c1cc[n+](Cc2ccccc2Cl)cc1 ZINC000000347495 181292286 /nfs/dbraw/zinc/29/22/86/181292286.db2.gz WISICTTVXJMYCC-UHFFFAOYSA-O 1 0 247.705 1.775 3 0 BDAFRO [NH2+]=C1Nc2nc[nH]c2[C@@H](OCc2cccs2)N1 ZINC000027617008 181340470 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/nfs/dbraw/zinc/27/98/90/188279890.db2.gz SMCCSNGTFWLKIS-UHFFFAOYSA-N 1 0 209.680 1.621 1 0 BDAFRO [NH2+]=C1NC[C@H](CC2=Cc3ccccc3CC2)N1 ZINC000013862072 181339380 /nfs/dbraw/zinc/33/93/80/181339380.db2.gz HYFSAPNPEDBFFY-ZDUSSCGKSA-N 1 0 227.311 1.693 1 0 BDAFRO [NH3+]Cc1ccc2c(c1)/C(=C/c1ccc[nH]1)C(=O)N2 ZINC000014962844 181486968 /nfs/dbraw/zinc/48/69/68/181486968.db2.gz NEWALEFALHIMCX-GHXNOFRVSA-N 1 0 239.278 1.966 1 0 BDAFRO O=c1ccc2cc3c(cc2[nH]1)[C@H]1C[C@@H]3C[NH2+]C1 ZINC000028528260 183001020 /nfs/dbraw/zinc/00/10/20/183001020.db2.gz SMACJRJUIUCUKX-ZJUUUORDSA-N 1 0 226.279 1.702 1 0 BDAFRO Oc1ccc2cccc(NCC3=[NH+]CCN3)c2c1 ZINC000013860606 183285010 /nfs/dbraw/zinc/28/50/10/183285010.db2.gz KJAQMQNRNCMXLV-UHFFFAOYSA-N 1 0 241.294 1.959 1 0 BDAFRO CCC[N@@H+]1CCn2c(=O)[nH]c3cccc(c32)C1 ZINC000040423766 169210190 /nfs/dbraw/zinc/21/01/90/169210190.db2.gz UQBJKPWKZMVSIU-UHFFFAOYSA-N 1 0 231.299 1.555 1 0 BDAFRO CCCNC1=[NH+]CCN1OCc1ccccc1 ZINC000013539028 169255308 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/nfs/dbraw/zinc/14/96/06/175149606.db2.gz DFVDDOBYWPTYDI-UHFFFAOYSA-N 1 0 247.302 1.117 1 0 BDAFRO COc1ccc2c(c1)O[C@@H]([C@@H]1CCC[N@@H+]1C)CO2 ZINC000073163178 175213882 /nfs/dbraw/zinc/21/38/82/175213882.db2.gz QYXYFSOIXBSHGY-SMDDNHRTSA-N 1 0 249.310 1.929 1 0 BDAFRO COc1cccc2c1C[C@@H]1C[NH2+]C[C@H]2C1 ZINC000028476865 175303214 /nfs/dbraw/zinc/30/32/14/175303214.db2.gz MTWWZHMZOAQABR-NXEZZACHSA-N 1 0 203.285 1.944 1 0 BDAFRO Cc1cc(Cl)c2c(c1)[C@H]1C[NH2+]C[C@@H]1NC2=O ZINC000038213382 178062183 /nfs/dbraw/zinc/06/21/83/178062183.db2.gz ADPWZPGYQIBHOO-SCZZXKLOSA-N 1 0 236.702 1.447 1 0 BDAFRO Clc1ccc2c(c1)C[C@H](C1=[NH+]CCN1)O2 ZINC000027651667 180586354 /nfs/dbraw/zinc/58/63/54/180586354.db2.gz ZCJVMSXAYMTGLX-SNVBAGLBSA-N 1 0 222.675 1.645 1 0 BDAFRO FC(F)(F)c1cncc(OC[C@@H]2CC[NH2+]2)c1 ZINC000026669706 180897556 /nfs/dbraw/zinc/89/75/56/180897556.db2.gz UEBDXOLLFMLCMG-QMMMGPOBSA-N 1 0 232.205 1.841 1 0 BDAFRO COc1ccc(CC2=NO[C@@H]3C[N@H+](C)C[C@@H]23)cc1 ZINC000073156910 188307270 /nfs/dbraw/zinc/30/72/70/188307270.db2.gz NIMPWROAHBNIDJ-GXTWGEPZSA-N 1 0 246.310 1.554 1 0 BDAFRO Nc1nc2c([nH]1)C=CC[NH+]=C2C1CCCCC1 ZINC000053151185 181207803 /nfs/dbraw/zinc/20/78/03/181207803.db2.gz AOVTZCHFEAXBMZ-SNVBAGLBSA-N 1 0 230.315 1.915 1 0 BDAFRO Nc1nc[nH+]c2c1N=CN(Oc1ccccc1)N2 ZINC000001617953 181809193 /nfs/dbraw/zinc/80/91/93/181809193.db2.gz KMXAMFUXCMLMHE-UHFFFAOYSA-N 1 0 242.242 1.355 1 0 BDAFRO OC[C@@H]1CCCC(NCc2ccccc2)=[NH+]1 ZINC000026579729 183116299 /nfs/dbraw/zinc/11/62/99/183116299.db2.gz DGEZPPFAWZEIJP-LBPRGKRZSA-N 1 0 218.300 1.720 1 0 BDAFRO CCCN1C(=O)OC[C@@H]1Cc1c[nH]cn1 ZINC000029312419 169184518 /nfs/dbraw/zinc/18/45/18/169184518.db2.gz RCVKOSWUBBWVEL-VIFPVBQESA-N 1 0 209.249 1.183 1 0 BDAFRO CC(C)c1cnc2c(N3CC[NH2+]CC3)nccn12 ZINC000011422477 132319445 /nfs/dbraw/zinc/31/94/45/132319445.db2.gz KHGHMFZSRGSLAZ-UHFFFAOYSA-N 1 0 245.330 1.262 1 0 BDAFRO Cc1cccc2c(N3CC[NH2+]CC3)cc(=O)[nH]c12 ZINC000028651200 132334219 /nfs/dbraw/zinc/33/42/19/132334219.db2.gz LDLBLCKUACVAIE-UHFFFAOYSA-N 1 0 243.310 1.246 1 0 BDAFRO Cc1c2n(c3ccccc3[n+]1=O)CCCN2 ZINC000040865877 132348837 /nfs/dbraw/zinc/34/88/37/132348837.db2.gz JWXWGCPIAOXATE-UHFFFAOYSA-N 1 0 215.256 1.912 1 0 BDAFRO CCN1CC[NH+](C[C@@H]2C[C@@H]3C=C[C@H]2C3)CC1 ZINC000019633964 169993396 /nfs/dbraw/zinc/99/33/96/169993396.db2.gz PDGVEKQRRLWLAS-RDBSUJKOSA-N 1 0 220.360 1.836 1 0 BDAFRO CCOC(=O)C1SCC(C[NH+](C)C)CS1 ZINC000103272575 170192851 /nfs/dbraw/zinc/19/28/51/170192851.db2.gz ZZDFVVPZJQNSQY-UHFFFAOYSA-N 1 0 249.401 1.533 1 0 BDAFRO CCOC(=O)c1cc(Cl)[n+](C)c(Cl)c1 ZINC000029408352 170291734 /nfs/dbraw/zinc/29/17/34/170291734.db2.gz GGDZCNSNTXMBQU-UHFFFAOYSA-N 1 0 235.090 1.995 1 0 BDAFRO CN(C)C(=O)O[C@@H]1C[C@H]2CCC[C@@H]1[N@@H+]2C ZINC000026567238 172381987 /nfs/dbraw/zinc/38/19/87/172381987.db2.gz ZBNZUHHNXBZXSS-KXUCPTDWSA-N 1 0 212.293 1.310 1 0 BDAFRO C[N@@H+]1CC[C@]2(C)c3cc(O)ccc3C[C@H]1[C@]2(C)O ZINC000169342326 173165569 /nfs/dbraw/zinc/16/55/69/173165569.db2.gz WOSDJPAOAUTBDI-ZNMIVQPWSA-N 1 0 247.338 1.661 1 0 BDAFRO C[N@@H+]1[C@H]2C[C@](c3cccc(O)c3)(CCC2)[C@@H]1CO ZINC000082156481 173204965 /nfs/dbraw/zinc/20/49/65/173204965.db2.gz JFXPALLSUMQWGK-SNPRPXQTSA-N 1 0 247.338 1.879 1 0 BDAFRO C[NH2+]C1CN(C(=O)c2cc3cccc(F)c3[nH]2)C1 ZINC000084668834 173323859 /nfs/dbraw/zinc/32/38/59/173323859.db2.gz LSGVAKKNJFZGQD-UHFFFAOYSA-N 1 0 247.273 1.351 1 0 BDAFRO COc1ccc(C2=NO[C@@H]3C[N@H+](C)C[C@H]23)cc1 ZINC000073170186 175085490 /nfs/dbraw/zinc/08/54/90/175085490.db2.gz QSEQTQWKHYQGKG-NWDGAFQWSA-N 1 0 232.283 1.360 1 0 BDAFRO COc1ccc2ccc3nc(C[NH3+])cn3c2c1 ZINC000040465162 175225718 /nfs/dbraw/zinc/22/57/18/175225718.db2.gz AERIAWBHLNPVIH-UHFFFAOYSA-N 1 0 227.267 1.955 1 0 BDAFRO COc1cccc2c1C[C@H]1C[NH2+]C[C@@H]2C1 ZINC000028476862 175303653 /nfs/dbraw/zinc/30/36/53/175303653.db2.gz MTWWZHMZOAQABR-UWVGGRQHSA-N 1 0 203.285 1.944 1 0 BDAFRO C[C@H]1Cc2c(cnc3c2C[N@H+](C)CC3)CO1 ZINC000007991994 177387733 /nfs/dbraw/zinc/38/77/33/177387733.db2.gz NLWMFFCHUFRARL-VIFPVBQESA-N 1 0 218.300 1.531 1 0 BDAFRO Cc1cc(=O)c2ccccc2n1C[C@@H]1CC[NH2+]C1 ZINC000095361384 644747093 /nfs/dbraw/zinc/74/70/93/644747093.db2.gz RWGRNFYYXGDNSF-GFCCVEGCSA-N 1 0 242.322 1.919 1 0 BDAFRO Cc1cc(Cl)cc2c1O[C@H](C1=[NH+]CCN1)C2 ZINC000027647802 178064670 /nfs/dbraw/zinc/06/46/70/178064670.db2.gz NMPVQLBELROUGR-JTQLQIEISA-N 1 0 236.702 1.954 1 0 BDAFRO Cc1cccc2c1OC[C@@H](C1=[NH+]CCN1)O2 ZINC000027978750 179221430 /nfs/dbraw/zinc/22/14/30/179221430.db2.gz RSXPODBEERADAT-JTQLQIEISA-N 1 0 218.256 1.137 1 0 BDAFRO C[n+]1cccc2c1CC[C@H]1CC[C@@H](O)C[C@H]21 ZINC000026287166 187592538 /nfs/dbraw/zinc/59/25/38/187592538.db2.gz WKJSEVFCXKUIJJ-WZRBSPASSA-N 1 0 218.320 1.702 1 0 BDAFRO c1ncc(C2=C[C@@H]3C[NH2+]C[C@H](C2)C3)cn1 ZINC000095573437 188320713 /nfs/dbraw/zinc/32/07/13/188320713.db2.gz BOLXMIIYJAOMEO-ZJUUUORDSA-N 1 0 201.273 1.489 1 0 BDAFRO Nc1nc2c([nH]1)C=CC[NH+]=C2C1CCCCC1 ZINC000045289981 181207624 /nfs/dbraw/zinc/20/76/24/181207624.db2.gz AOVTZCHFEAXBMZ-JTQLQIEISA-N 1 0 230.315 1.915 1 0 BDAFRO [NH3+]CCN1CC[C@@H]2[C@H](C1)c1cccc3c1N2CC3 ZINC000029478034 181393398 /nfs/dbraw/zinc/39/33/98/181393398.db2.gz NSGVZGCSZFVTKK-ZIAGYGMSSA-N 1 0 243.354 1.179 1 0 BDAFRO [NH3+]C[C@@H]1C[C@@]1(C(=O)N1CCCC1)c1ccccc1 ZINC000026966723 181438073 /nfs/dbraw/zinc/43/80/73/181438073.db2.gz WDLBUKLHPSKQTF-DZGCQCFKSA-N 1 0 244.338 1.525 1 0 BDAFRO OC12C[C@H]3C[C@H](C[C@@H](C1)C3[NH+]1CCOCC1)C2 ZINC000102486017 183024014 /nfs/dbraw/zinc/02/40/14/183024014.db2.gz DBZPWMVGCMRXDI-AIRCBHKJSA-N 1 0 237.343 1.258 1 0 BDAFRO Oc1ccc2c(c1)CCC[C@]21CC[NH2+]C1 ZINC000027722587 183280746 /nfs/dbraw/zinc/28/07/46/183280746.db2.gz XEPRDKLAPMLZPJ-CYBMUJFWSA-N 1 0 203.285 1.960 1 0 BDAFRO CC1=CC(C)(C)[NH+]=C(Nc2ncccn2)N1 ZINC000169350826 168092527 /nfs/dbraw/zinc/09/25/27/168092527.db2.gz JPXUGQOLUIVWAT-UHFFFAOYSA-N 1 0 217.276 1.530 1 0 BDAFRO CCN1C(=O)CS[C@H]1C1=CCC[N@H+](C)C1 ZINC000045299977 169946080 /nfs/dbraw/zinc/94/60/80/169946080.db2.gz JSXYTYAHKQRPIG-NSHDSACASA-N 1 0 226.345 1.170 1 0 BDAFRO CC[NH2+][C@@H]1CCc2c(O)cc(O)cc2C1 ZINC000029326382 170154298 /nfs/dbraw/zinc/15/42/98/170154298.db2.gz BXIDDUMAENPIND-SECBINFHSA-N 1 0 207.273 1.565 1 0 BDAFRO CC[NH2+][C@H]1CCc2c(O)cc(O)cc2C1 ZINC000029326387 170168574 /nfs/dbraw/zinc/16/85/74/170168574.db2.gz BXIDDUMAENPIND-VIFPVBQESA-N 1 0 207.273 1.565 1 0 BDAFRO CN1C[C@H]2CC[C@@H](O)[C@@H]1C[N@@H+]2Cc1ccccc1 ZINC000028712968 173198729 /nfs/dbraw/zinc/19/87/29/173198729.db2.gz NHNVWOOBLVBHIJ-QLFBSQMISA-N 1 0 246.354 1.326 1 0 BDAFRO C[NH2+]C1=C[C@H]2NC(=O)C=C(C(F)(F)F)[C@@H]2C=C1 ZINC000101111636 173321825 /nfs/dbraw/zinc/32/18/25/173321825.db2.gz VLAWGFXVZJGSQT-IONNQARKSA-N 1 0 244.216 1.263 1 0 BDAFRO C[NH2+]C1CN(C(=O)c2cc3cccc(C)c3[nH]2)C1 ZINC000084670737 173324617 /nfs/dbraw/zinc/32/46/17/173324617.db2.gz UZLDYSIIUTYYLK-UHFFFAOYSA-N 1 0 243.310 1.520 1 0 BDAFRO COc1ccc2c(c1)[C@@]1(C)CC[N@H+](C)[C@@H](C2)[C@H]1O ZINC000169346390 175215422 /nfs/dbraw/zinc/21/54/22/175215422.db2.gz CJUYSRZZICRHKV-RRFJBIMHSA-N 1 0 247.338 1.574 1 0 BDAFRO O=C1CC2=CC[C@H]3C[C@]2(O1)[C@@H]1CCCC[N@@H+]31 ZINC000033830729 560088595 /nfs/dbraw/zinc/08/85/95/560088595.db2.gz WIZZYKKFXRFBKY-GMXVVIOVSA-N 1 0 219.284 1.629 1 0 biogenic,in-vitro BDAFRO COc1c2c(cc3cc[n+](C)cc31)OCO2 ZINC000002037331 560186009 /nfs/dbraw/zinc/18/60/09/560186009.db2.gz VGGBMGVPRXKSLL-UHFFFAOYSA-N 1 0 218.232 1.402 1 0 in-vitro BDAFRO Cc1cc(N2C[C@H]3C[NH2+]C[C@H]32)cnc1Cl ZINC000028865892 178122046 /nfs/dbraw/zinc/12/20/46/178122046.db2.gz GCTVZTULKNGORX-PSASIEDQSA-N 1 0 223.707 1.451 1 0 BDAFRO Cc1cc([C@]2(O)CCC[C@@H]3CC[C@H]2[NH2+]3)on1 ZINC000072179455 178269946 /nfs/dbraw/zinc/26/99/46/178269946.db2.gz WSVQLAYQNDPDAM-FOGDFJRCSA-N 1 0 222.288 1.475 1 0 BDAFRO Cc1ccc2c(c1)[C@]1(C)O[C@@H](C[C@H]([NH3+])[C@H]1O)O2 ZINC000017191979 178958578 /nfs/dbraw/zinc/95/85/78/178958578.db2.gz SYHZFEIFEYPYGB-SYEHKZFSSA-N 1 0 235.283 1.037 1 0 BDAFRO Cc1cccc(NC(=O)[C@H]2CCC[N@@H+](C)C2)n1 ZINC000040566127 179139819 /nfs/dbraw/zinc/13/98/19/179139819.db2.gz CHXSXWUVSWNQCL-NSHDSACASA-N 1 0 233.315 1.670 1 0 BDAFRO C/C=C\Oc1cncc(N2CCC[NH2+]CC2)c1 ZINC000013703915 188280272 /nfs/dbraw/zinc/28/02/72/188280272.db2.gz GQUWFILFBVDMRP-WAPJZHGLSA-N 1 0 233.315 1.794 1 0 BDAFRO CC(=O)Nc1ccc2c(c1)[C@H](O)[C@H]([NH3+])CCC2 ZINC000026641613 188283464 /nfs/dbraw/zinc/28/34/64/188283464.db2.gz FCXNVTCOBOKFRU-OLZOCXBDSA-N 1 0 234.299 1.342 1 0 BDAFRO BrC1=NO[C@H]2[C@H]3CC[C@@H](C[C@H]12)[NH2+]3 ZINC000194917679 188353330 /nfs/dbraw/zinc/35/33/30/188353330.db2.gz JVMOFQGPXYZTAZ-VWDOSNQTSA-N 1 0 231.093 1.234 1 0 BDAFRO Fc1cccc(-n2cc(C3=[NH+]CCN3)cn2)c1 ZINC000073195632 180993997 /nfs/dbraw/zinc/99/39/97/180993997.db2.gz JDXRXUIYVPDJKR-UHFFFAOYSA-N 1 0 230.246 1.361 1 0 BDAFRO CCCCc1noc([C@@H]2CNC=[NH+]C2)n1 ZINC000013826328 169032990 /nfs/dbraw/zinc/03/29/90/169032990.db2.gz NLFQGUDLFRPBCQ-UHFFFAOYSA-N 1 0 208.265 1.127 1 0 BDAFRO Oc1ccc2c(c1)O[C@@H]([C@H]1CCC[NH2+]1)CO2 ZINC000073163170 183281136 /nfs/dbraw/zinc/28/11/36/183281136.db2.gz DAEZAXIEKCUESJ-BXKDBHETSA-N 1 0 221.256 1.284 1 0 BDAFRO Cc1c2c(c(C[C@H](C)[NH3+])c3c1CCO3)OCC2 ZINC000013444172 177636258 /nfs/dbraw/zinc/63/62/58/177636258.db2.gz PSEDSSOSMWPGTN-QMMMGPOBSA-N 1 0 233.311 1.755 1 0 BDAFRO Nc1ccc2c(c1)N1CC[N@H+](CC3CC3)[C@H](C2)C1 ZINC000027770003 132333934 /nfs/dbraw/zinc/33/39/34/132333934.db2.gz GHRJENZEMOBTAF-CQSZACIVSA-N 1 0 243.354 1.726 1 0 BDAFRO CC[NH+](CC)CCNC(=O)c1ccc([18F])nc1 ZINC000101814698 169779024 /nfs/dbraw/zinc/77/90/24/169779024.db2.gz KDJDPOPMAGYJLH-HSGWXFLFSA-N 1 0 238.297 1.292 1 0 BDAFRO CC(C)[NH2+]C[C@@H](O)COc1cccc2[nH]cnc21 ZINC000039235871 167111043 /nfs/dbraw/zinc/11/10/43/167111043.db2.gz QNMDRPAWNOJQTC-SNVBAGLBSA-N 1 0 249.314 1.301 1 0 BDAFRO CC1=C[C@H](Cc2ccccc2)[N@@H+](C)[C@@H](C(N)=O)C1 ZINC000017131015 168132379 /nfs/dbraw/zinc/13/23/79/168132379.db2.gz FUWGAYHVUGNBGY-ZIAGYGMSSA-N 1 0 244.338 1.733 3 0 BDAFRO CN(C)C1=[NH+]CCN1CCc1ccccc1 ZINC000036386677 172405538 /nfs/dbraw/zinc/40/55/38/172405538.db2.gz WWAZBIIBVJVLHY-UHFFFAOYSA-N 1 0 217.316 1.462 3 0 BDAFRO C[N@@H+]1CCC2=C(C1)c1nsnc1SC2 ZINC000000021235 173003634 /nfs/dbraw/zinc/00/36/34/173003634.db2.gz WRBQCJLTQVVWLA-UHFFFAOYSA-N 1 0 225.342 1.733 1 0 BDAFRO COc1ccccc1-c1cc(C[NH3+])nc(C)n1 ZINC000020384170 175309167 /nfs/dbraw/zinc/30/91/67/175309167.db2.gz IKLLIHXCSNABLJ-UHFFFAOYSA-N 1 0 229.283 1.919 2 0 BDAFRO CS(=O)(=O)c1ccc2c(c1)C[NH2+]CCC2 ZINC000027551835 175438491 /nfs/dbraw/zinc/43/84/91/175438491.db2.gz YYBLSOFLVWZZIK-UHFFFAOYSA-N 1 0 225.313 1.126 1 0 BDAFRO C[C@@H]1Oc2ccccc2O[C@@H]1C1=[NH+]CCN1 ZINC000026003828 176487038 /nfs/dbraw/zinc/48/70/38/176487038.db2.gz VDHZQMUHSATNCG-KWQFWETISA-N 1 0 218.256 1.217 1 0 BDAFRO O=C1C=C2CC[C@H]3C[C@]2(O1)[C@@H]1CCCC[N@@H+]31 ZINC000085855736 560066540 /nfs/dbraw/zinc/06/65/40/560066540.db2.gz NROOUNRRNXKDBP-GMXVVIOVSA-N 1 0 219.284 1.629 1 0 biogenic,in-vitro BDAFRO C[NH+](C)Cc1ccc2c(c1)[nH]c(=O)c1nccn12 ZINC000043012304 581099440 /nfs/dbraw/zinc/09/94/40/581099440.db2.gz MDSZPICVOVGTHX-UHFFFAOYSA-N 1 0 242.282 1.650 1 0 BDAFRO Cc1cccc(OC[C@@H](O)[C@@H]2CCCC[NH2+]2)c1 ZINC000026250787 179171340 /nfs/dbraw/zinc/17/13/40/179171340.db2.gz PMIQTCHQVGVLMI-UONOGXRCSA-N 1 0 235.327 1.877 1 0 BDAFRO O=c1oc2ccc3c(c2o1)C[C@@H]1C[NH2+]C[C@H]3C1 ZINC000028467226 188283922 /nfs/dbraw/zinc/28/39/22/188283922.db2.gz DXXNAIKGDBZSSY-HTQZYQBOSA-N 1 0 231.251 1.635 1 0 BDAFRO C[n+]1cccc2c1CC[C@@H]1[C@H](O)CCC[C@@H]21 ZINC000058584464 188302624 /nfs/dbraw/zinc/30/26/24/188302624.db2.gz BUNWWTMFKMOFPX-VHRBIJSZSA-N 1 0 218.320 1.702 1 0 BDAFRO NC1=[NH+]CCCCN1Cc1ccc(Cl)nc1 ZINC000013798222 181338681 /nfs/dbraw/zinc/33/86/81/181338681.db2.gz XCJBLMPEXZUUNU-UHFFFAOYSA-N 1 0 238.722 1.646 1 0 BDAFRO CCC[N@@H+]1CCO[C@@H]2Cc3c(O)cccc3C[C@H]21 ZINC000103224157 169204602 /nfs/dbraw/zinc/20/46/02/169204602.db2.gz MEGAXNIFTOHERJ-UKRRQHHQSA-N 1 0 247.338 1.970 1 0 BDAFRO Cc1cc(C)c2ccc(N3CC[NH2+]CC3)nc2n1 ZINC000001651021 132308714 /nfs/dbraw/zinc/30/87/14/132308714.db2.gz YRGOAYZJMMYXBM-UHFFFAOYSA-N 1 0 242.326 1.656 1 0 BDAFRO C[NH+]1CCN(c2nccc(-c3ccco3)n2)CC1 ZINC000013808361 132322229 /nfs/dbraw/zinc/32/22/29/132322229.db2.gz AFRJNNKMRAFXSE-UHFFFAOYSA-N 1 0 244.298 1.488 1 0 BDAFRO CC(C)[NH2+]C[C@H](O)/C=C/c1ccc2c(c1)OCO2 ZINC000169319407 167113172 /nfs/dbraw/zinc/11/31/72/167113172.db2.gz SXNDAJHDSCFZDV-OGOUPESXSA-N 1 0 249.310 1.787 1 0 BDAFRO CC(C)[NH2+][C@@H]1CCCc2nc(N(C)C)ncc21 ZINC000012303303 167134772 /nfs/dbraw/zinc/13/47/72/167134772.db2.gz RUMPRDHRGJFBIY-LLVKDONJSA-N 1 0 234.347 1.918 1 0 BDAFRO C[C@H](CCOC(=O)N1CC(C)C1)[NH+](C)C ZINC000045496959 168188937 /nfs/dbraw/zinc/18/89/37/168188937.db2.gz VFJKHNUYUPLPLJ-SNVBAGLBSA-N 1 0 214.309 1.415 1 0 in-vitro BDAFRO CC[NH2+]CC(=O)Nc1nsc2ccccc21 ZINC000040835550 170109484 /nfs/dbraw/zinc/10/94/84/170109484.db2.gz SVXQZHSKBYGPDL-UHFFFAOYSA-N 1 0 235.312 1.844 1 0 BDAFRO C[N@@H+]1CC[C@]2(C)c3cc(O)ccc3C[C@H]1[C@@H]2O ZINC000169346397 173165730 /nfs/dbraw/zinc/16/57/30/173165730.db2.gz VRBXYEXJEFEMEV-MELADBBJSA-N 1 0 233.311 1.271 1 0 BDAFRO C[N@@H+]1CC[C@]2(c3cccc(O)c3)CCC[C@H]1[C@H]2O ZINC000169368411 173166315 /nfs/dbraw/zinc/16/63/15/173166315.db2.gz CTLFZKBHJPSVMV-ZNMIVQPWSA-N 1 0 247.338 1.879 1 0 BDAFRO Cn1cccc1C(=O)O[C@H]1C[C@H]2CC[C@@H](C1)[N@H+]2C ZINC000103235768 173206698 /nfs/dbraw/zinc/20/66/98/173206698.db2.gz RMRZHWOCIQRZQI-GDNZZTSVSA-N 1 0 248.326 1.807 1 0 BDAFRO C[N@H+]1[C@@H]2CC[C@H]1CCN(c1ccnnc1)C2 ZINC000013519627 173207553 /nfs/dbraw/zinc/20/75/53/173207553.db2.gz WDVGXWCRUNFCBQ-CMPLNLGQSA-N 1 0 218.304 1.150 1 0 BDAFRO COC(=O)[C@@]1(c2ccccc2)C[C@@H]1C[NH+](C)C ZINC000026968337 173761320 /nfs/dbraw/zinc/76/13/20/173761320.db2.gz CCQJUHLFBCSHNT-TZMCWYRMSA-N 1 0 233.311 1.679 1 0 BDAFRO COc1ccc2c(c1O)C[C@H]1C[NH2+]C[C@@H]2C1 ZINC000028470217 175222028 /nfs/dbraw/zinc/22/20/28/175222028.db2.gz ZIFKLIOWIKMCIM-IUCAKERBSA-N 1 0 219.284 1.650 1 0 BDAFRO Cc1c(NC2=[NH+]CCN2)ccc2c1NCCO2 ZINC000000006307 177618005 /nfs/dbraw/zinc/61/80/05/177618005.db2.gz OSJZLDGTMVBIRV-UHFFFAOYSA-N 1 0 232.287 1.170 1 0 in-vivo BDAFRO C[NH2+]C[C@H](O)c1ccc(O)c(CC(C)C)c1 ZINC000085510750 560073935 /nfs/dbraw/zinc/07/39/35/560073935.db2.gz RNBMYVYNSXEUSQ-ZDUSSCGKSA-N 1 0 223.316 1.844 1 0 biogenic,in-vitro BDAFRO Cc1coc2c(c1=O)[C@@H]1CC[C@H](C2)[N@H+]1C ZINC000000900442 560179553 /nfs/dbraw/zinc/17/95/53/560179553.db2.gz ODQUOOUDMCGJCX-BDAKNGLRSA-N 1 0 205.257 1.640 1 0 in-vitro BDAFRO Cc1cc(N2C[C@@H]3CC[NH2+]C[C@@H]32)cnc1Cl ZINC000036079896 178120278 /nfs/dbraw/zinc/12/02/78/178120278.db2.gz UXNFBEZSLURUHM-ONGXEEELSA-N 1 0 237.734 1.842 1 0 BDAFRO Cc1nnc(C)n1NC(=[NH2+])c1ccc(C)cc1 ZINC000026982099 178369530 /nfs/dbraw/zinc/36/95/30/178369530.db2.gz UQEOVWNCOWCLFN-UHFFFAOYSA-N 1 0 229.287 1.772 1 0 BDAFRO [NH3+]CC1=C=C(c2ccc(O)cc2)C=CC1O ZINC000604921582 350199494 /nfs/dbraw/zinc/19/94/94/350199494.db2.gz FMLUCLMGPOLBFA-UHFFFAOYSA-N 1 0 214.244 1.734 2 0 BDAFRO Cn1nc[n+](C)c1CC(C)(C)N(Cl)Cl ZINC000042988468 180810286 /nfs/dbraw/zinc/81/02/86/180810286.db2.gz BGQLGSPIIGSNPW-UHFFFAOYSA-N 1 0 238.142 1.175 1 0 BDAFRO Fc1cccc2c1CN(CC1=[NH+]CCN1)CC2 ZINC000027657290 181007409 /nfs/dbraw/zinc/00/74/09/181007409.db2.gz XTDDPRPYOCZDNW-UHFFFAOYSA-N 1 0 233.290 1.186 1 0 BDAFRO Nc1nc2ccccc2c(C2CC[NH2+]CC2)n1 ZINC000028759124 181781840 /nfs/dbraw/zinc/78/18/40/181781840.db2.gz JBTSKYQLFMNCIY-UHFFFAOYSA-N 1 0 228.299 1.679 1 0 BDAFRO CCCC[C@@H]1[NH2+][C@@H](CO)[C@H](CCCC)[C@H]1O ZINC000095575721 168977622 /nfs/dbraw/zinc/97/76/22/168977622.db2.gz FDVCJPIECVXSRC-ZDEQEGDKSA-N 1 0 229.364 1.677 1 0 BDAFRO Oc1ccc2c(c1)O[C@@H]([C@@H]1CCC[NH2+]1)CO2 ZINC000073163168 183281197 /nfs/dbraw/zinc/28/11/97/183281197.db2.gz DAEZAXIEKCUESJ-JOYOIKCWSA-N 1 0 221.256 1.284 1 0 BDAFRO Cc1cc(C)c2c(c1)N(C)C[C@@H](C1=[NH+]CCN1)O2 ZINC000013518851 132322009 /nfs/dbraw/zinc/32/20/09/132322009.db2.gz OZFWWNSMBPWOOR-LBPRGKRZSA-N 1 0 245.326 1.502 1 0 BDAFRO CCOC(=O)c1cc[n+](C)c(Br)c1 ZINC000029405838 170294391 /nfs/dbraw/zinc/29/43/91/170294391.db2.gz CPHVATQLGNGKJV-UHFFFAOYSA-N 1 0 245.096 1.450 1 0 BDAFRO CCOC(=O)c1cc[n+](C)c(Cl)c1 ZINC000029407555 170294604 /nfs/dbraw/zinc/29/46/04/170294604.db2.gz YBDZFZKXJHEUHJ-UHFFFAOYSA-N 1 0 200.645 1.341 1 0 BDAFRO COc1ccc2cc(C[C@H]3CCC[NH2+]3)[nH]c2n1 ZINC000029131388 175224567 /nfs/dbraw/zinc/22/45/67/175224567.db2.gz JWRMVSAPVLYMID-SNVBAGLBSA-N 1 0 231.299 1.866 1 0 BDAFRO COc1cccc(C(=O)CC[n+]2ccn(C)c2)c1 ZINC000026385859 175242881 /nfs/dbraw/zinc/24/28/81/175242881.db2.gz AMJUGXNCQVFBHB-UHFFFAOYSA-N 1 0 245.302 1.594 1 0 BDAFRO COc1cccc([C@]23C[C@H]2C[N@H+](C)C3)c1 ZINC000027550309 175297286 /nfs/dbraw/zinc/29/72/86/175297286.db2.gz AQHWIKMKNJOKOW-WCQYABFASA-N 1 0 203.285 1.898 1 0 BDAFRO C[C@@]12CC[C@@H]([NH3+])[C@@](CO)(Cc3ccc(O)cc31)C2 ZINC000013755902 176549905 /nfs/dbraw/zinc/54/99/05/176549905.db2.gz TYULFMDMDFGHME-ILXRZTDVSA-N 1 0 247.338 1.696 1 0 BDAFRO Cc1cccc(CCN2CC[NH+]=C2N(C)C)c1 ZINC000036386688 179056998 /nfs/dbraw/zinc/05/69/98/179056998.db2.gz FJWLJSOOHPAJFX-UHFFFAOYSA-N 1 0 231.343 1.771 3 0 BDAFRO Cc1cccc(OC[C@@H](O)C[NH2+][C@@H](C)C[18F])c1 ZINC000101547354 179170703 /nfs/dbraw/zinc/17/07/03/179170703.db2.gz DIYDLIFSZIZBCW-MQMIZKICSA-N 1 0 240.309 1.682 1 0 BDAFRO Cc1cccc(OC[C@H](O)C[NH2+][C@@H](C)C[18F])c1 ZINC000101545867 179172282 /nfs/dbraw/zinc/17/22/82/179172282.db2.gz DIYDLIFSZIZBCW-MQZAOZQUSA-N 1 0 240.309 1.682 1 0 BDAFRO C[n+]1cccc2c1CC[C@H]1[C@@H](O)CCC[C@H]21 ZINC000026260976 188282898 /nfs/dbraw/zinc/28/28/98/188282898.db2.gz BUNWWTMFKMOFPX-QKCSRTOESA-N 1 0 218.320 1.702 1 0 BDAFRO O[C@]1(c2nc3ccccc3o2)C[NH+]2CCC1CC2 ZINC000013740306 183252772 /nfs/dbraw/zinc/25/27/72/183252772.db2.gz PHIWWVQJDXZJTI-CQSZACIVSA-N 1 0 244.294 1.741 1 0 BDAFRO Oc1ccc([C@H](O)C[NH2+]C2CC2)cc1Cl ZINC000033824060 183278673 /nfs/dbraw/zinc/27/86/73/183278673.db2.gz LCXGCEMXCMZRML-LLVKDONJSA-N 1 0 227.691 1.831 1 0 BDAFRO Oc1ccc2c(c1)[C@]1(CC[NH2+]C1)CCC2 ZINC000027743233 183281955 /nfs/dbraw/zinc/28/19/55/183281955.db2.gz CWLCSZLWTKVXSN-ZDUSSCGKSA-N 1 0 203.285 1.960 1 0 BDAFRO CCC[N@@H+]1CCC=C(c2nnn(CC)n2)C1 ZINC000013739803 169191462 /nfs/dbraw/zinc/19/14/62/169191462.db2.gz FLHLXHPQWIUQNP-UHFFFAOYSA-N 1 0 221.308 1.192 1 0 BDAFRO c1cc(-c2ccccc2OCC2=[NH+]CCN2)n[nH]1 ZINC000013437839 183379775 /nfs/dbraw/zinc/37/97/75/183379775.db2.gz YDKBQJBGZGYDNW-UHFFFAOYSA-N 1 0 242.282 1.457 1 0 BDAFRO c1cc(-c2ccccc2OCC2=[NH+]CCN2)on1 ZINC000013860598 183380892 /nfs/dbraw/zinc/38/08/92/183380892.db2.gz QUOSOWBVNOKBLO-UHFFFAOYSA-N 1 0 243.266 1.722 1 0 BDAFRO C[NH+]1CCN(c2ncncc2-c2ccoc2)CC1 ZINC000004265206 132316426 /nfs/dbraw/zinc/31/64/26/132316426.db2.gz BEZLZANCGQODDU-UHFFFAOYSA-N 1 0 244.298 1.488 1 0 BDAFRO Cc1cccc2nc(N3CC[NH2+]CC3)cnc12 ZINC000025968241 132333324 /nfs/dbraw/zinc/33/33/24/132333324.db2.gz SDNZJTAXUWOSFZ-UHFFFAOYSA-N 1 0 228.299 1.348 1 0 BDAFRO CC12CC34CN(C(N)=[NH2+])CC3(C1)CC2(C)C4 ZINC000103281768 168074266 /nfs/dbraw/zinc/07/42/66/168074266.db2.gz CETKYEVOIWYMRM-UHFFFAOYSA-N 1 0 219.332 1.782 1 0 BDAFRO CCC1=C(O)C2(CC1=O)CC[NH+](C)CC2 ZINC000049817136 170957028 /nfs/dbraw/zinc/95/70/28/170957028.db2.gz OVQQDQVZULZEPZ-SECBINFHSA-N 1 0 209.289 1.267 1 0 BDAFRO CC[C@@H]1c2ccccc2CCN1CC1=[NH+]CCN1 ZINC000027656103 171162092 /nfs/dbraw/zinc/16/20/92/171162092.db2.gz YCOLEDIRVVMMDC-CQSZACIVSA-N 1 0 243.354 1.998 1 0 BDAFRO C[N@@H+]1CCC[C@@H]1[C@@H]1COc2ccc(O)cc2O1 ZINC000073196791 173034902 /nfs/dbraw/zinc/03/49/02/173034902.db2.gz OHYANMWFAIMESB-MFKMUULPSA-N 1 0 235.283 1.626 1 0 BDAFRO C[N@@H+]1CC[C@]2(C)c3ccccc3C[C@H]1[C@@H]2O ZINC000169346394 173164684 /nfs/dbraw/zinc/16/46/84/173164684.db2.gz WUQBEBLBRRXOBM-MELADBBJSA-N 1 0 217.312 1.565 1 0 BDAFRO C[C@@H]1C[NH2+]C[C@H]2Cc3ccc(Cl)nc3N21 ZINC000028571455 176330338 /nfs/dbraw/zinc/33/03/38/176330338.db2.gz PKOPGQYFQBKBPB-VXNVDRBHSA-N 1 0 223.707 1.458 1 0 BDAFRO C[C@H]1C[N@H+](C)CC[C@@]12COc1c2cccc1O ZINC000029481392 177233922 /nfs/dbraw/zinc/23/39/22/177233922.db2.gz BQENLWFUKSDROS-IINYFYTJSA-N 1 0 233.311 1.994 1 0 BDAFRO c1c2c(nn1Cc1ccccc1)CC[NH2+]CC2 ZINC000045254930 518203758 /nfs/dbraw/zinc/20/37/58/518203758.db2.gz TVPVLONBSRPTBW-UHFFFAOYSA-N 1 0 227.311 1.620 1 0 BDAFRO CC1(C)NC(=[NH2+])NC(=N)N1c1cccc(F)c1 ZINC000025968013 534962624 /nfs/dbraw/zinc/96/26/24/534962624.db2.gz ONYNMSUZCIJSTA-UHFFFAOYSA-N 1 0 235.266 1.011 1 0 BDAFRO C[C@@]12CCC[C@@H]3C[C@@](C)(C[C@@]([NH3+])(CCO)[C@@H]31)O2 ZINC000085543332 560071152 /nfs/dbraw/zinc/07/11/52/560071152.db2.gz JYFLRCHKQMBBIY-HTOAHKCRSA-N 1 0 239.359 1.824 1 0 biogenic,in-vitro BDAFRO Cc1cccc(NC(=O)[C@@H]2CCC[N@@H+](C)C2)n1 ZINC000040566125 179138425 /nfs/dbraw/zinc/13/84/25/179138425.db2.gz CHXSXWUVSWNQCL-LLVKDONJSA-N 1 0 233.315 1.670 1 0 BDAFRO Cc1cccc2c1O[C@@H](C1=[NH+]CCN1)CO2 ZINC000027986316 179222929 /nfs/dbraw/zinc/22/29/29/179222929.db2.gz KMHJGMIIPDSIBH-SNVBAGLBSA-N 1 0 218.256 1.137 1 0 BDAFRO CCCN1CCO[C@@H](c2cccc(CO)c2)C1 ZINC000028957362 169205161 /nfs/dbraw/zinc/20/51/61/169205161.db2.gz MODGDEGZNGLHBN-CQSZACIVSA-N 1 0 235.327 1.962 1 0 BDAFRO CCC[N@@H+]1C[C@H](CO)C[C@@H]2Cc3c[nH]cc3C[C@@H]21 ZINC000027550008 169210390 /nfs/dbraw/zinc/21/03/90/169210390.db2.gz DWPJTKDZJDLEJR-JMSVASOKSA-N 1 0 248.370 1.822 1 0 BDAFRO c1ncc(-c2ccccc2NCC2=[NH+]CCN2)o1 ZINC000013438333 183380827 /nfs/dbraw/zinc/38/08/27/183380827.db2.gz HKSACLQULUKEGB-UHFFFAOYSA-N 1 0 242.282 1.755 1 0 BDAFRO CC(C)(C)[NH2+]C[C@@H](O)COc1cccc(O)c1 ZINC000169316862 166634011 /nfs/dbraw/zinc/63/40/11/166634011.db2.gz XYDGEDINFTWCNC-LLVKDONJSA-N 1 0 239.315 1.520 1 0 BDAFRO c1ncc(C[C@@H]2CC3CC[NH+]2CC3)cn1 ZINC000071296012 183546901 /nfs/dbraw/zinc/54/69/01/183546901.db2.gz UPYOGPXBFMUAMJ-LBPRGKRZSA-N 1 0 203.289 1.503 1 0 BDAFRO Cc1cc(N2CC[C@@H]3C[NH2+][C@@H]3C2)cnc1Cl ZINC000035080297 132337599 /nfs/dbraw/zinc/33/75/99/132337599.db2.gz NYHCAFZZTFTEHK-MWLCHTKSSA-N 1 0 237.734 1.842 1 0 BDAFRO CC(C)[NH2+][C@@H](C)c1nc2c(cccc2C(N)=O)[nH]1 ZINC000040935163 167133282 /nfs/dbraw/zinc/13/32/82/167133282.db2.gz XPSRYZVEQZZVLT-QMMMGPOBSA-N 1 0 246.314 1.721 1 0 BDAFRO CCC(=O)[C@H]1[C@H]2C[NH2+]C[C@H](C2)c2cccc(=O)n21 ZINC000036079895 168253862 /nfs/dbraw/zinc/25/38/62/168253862.db2.gz OFSIBXOWPSRGLA-IMSIIYSGSA-N 1 0 246.310 1.075 1 0 BDAFRO CC[N@@H+]1CC[C@H]2c3c(cccc3C(N)=O)CC[C@H]21 ZINC000013740514 170024235 /nfs/dbraw/zinc/02/42/35/170024235.db2.gz DZUXYVDMWRUWQY-DGCLKSJQSA-N 1 0 244.338 1.910 1 0 BDAFRO CC[NH2+][C@@H]1CCN(c2ncnc3[nH]cc(C)c32)C1 ZINC000053293816 170152840 /nfs/dbraw/zinc/15/28/40/170152840.db2.gz IAXCHEZVLGNNCH-SNVBAGLBSA-N 1 0 245.330 1.455 1 0 BDAFRO CCc1nc2c(C)nn(C)c2c2nccn21 ZINC000027523298 172008723 /nfs/dbraw/zinc/00/87/23/172008723.db2.gz QFPSDFGJYXSERM-UHFFFAOYSA-N 1 0 215.260 1.487 1 0 BDAFRO C[N@@H+]1CC[C@]2(c3cccc(O)c3)CCC[C@H]1[C@@H]2O ZINC000058482331 173167416 /nfs/dbraw/zinc/16/74/16/173167416.db2.gz CTLFZKBHJPSVMV-KKUMJFAQSA-N 1 0 247.338 1.879 1 0 BDAFRO C[N@@H+]1C[C@H]2ON=C(c3ccccc3)[C@@H]2C1 ZINC000073166713 173199394 /nfs/dbraw/zinc/19/93/94/173199394.db2.gz OGASDKWFEWGEDH-GHMZBOCLSA-N 1 0 202.257 1.351 1 0 BDAFRO COc1cc2c(c(OC)c1)CC[C@@]1(C[NH+]=CN1)C2 ZINC000013743747 175019487 /nfs/dbraw/zinc/01/94/87/175019487.db2.gz OYDQFIJPPKFASK-AWEZNQCLSA-N 1 0 246.310 1.563 1 0 BDAFRO COc1cc2c(cc1OC)CC(C)(C)[N+](=O)C2 ZINC000034502807 175024380 /nfs/dbraw/zinc/02/43/80/175024380.db2.gz GCRKEHSDKAOUCX-UHFFFAOYSA-N 1 0 235.283 1.968 1 0 BDAFRO COc1ccc2c(c1)c(C[NH+](C)C)cn2OC ZINC000001704093 175218089 /nfs/dbraw/zinc/21/80/89/175218089.db2.gz VBSPRHPQNIQZQM-UHFFFAOYSA-N 1 0 234.299 1.770 1 0 BDAFRO COc1cccc([C@@]23C[C@@H]2C[N@H+](C)C3)c1 ZINC000027550305 175291888 /nfs/dbraw/zinc/29/18/88/175291888.db2.gz AQHWIKMKNJOKOW-YPMHNXCESA-N 1 0 203.285 1.898 1 0 BDAFRO CCOc1cncc(N2CC[C@@H]3C[NH2+][C@@H]3C2)c1 ZINC000035080258 535566917 /nfs/dbraw/zinc/56/69/17/535566917.db2.gz INBUOVBAKJOFAC-ZWNOBZJWSA-N 1 0 233.315 1.278 1 0 BDAFRO CCCC[C@H](NC(=O)C[N+]#N)C(=O)OC ZINC000005514584 560202320 /nfs/dbraw/zinc/20/23/20/560202320.db2.gz MKAAKOISGFVECA-VQKCLUMFSA-O 1 0 214.245 1.518 1 0 in-vitro BDAFRO c1cncc(NCCC[NH2+][C@H]2CCSC2)c1 ZINC000065527823 631732178 /nfs/dbraw/zinc/73/21/78/631732178.db2.gz DHHRRUZVHXVICL-LBPRGKRZSA-N 1 0 237.372 1.979 1 0 BDAFRO Cc1cccc(OC[C@@H](O)[C@H]2CCCC[NH2+]2)c1 ZINC000026265690 179171259 /nfs/dbraw/zinc/17/12/59/179171259.db2.gz PMIQTCHQVGVLMI-ZIAGYGMSSA-N 1 0 235.327 1.877 1 0 BDAFRO Clc1ccc(N2C[C@@H]3CC[NH2+]C[C@@H]32)cn1 ZINC000000027328 180582975 /nfs/dbraw/zinc/58/29/75/180582975.db2.gz OSOHWFWLNDUPPP-WPRPVWTQSA-N 1 0 223.707 1.533 1 0 BDAFRO CCCCCC[C@]1(O)C=CC2=[N+]1CCCN2C ZINC000073198484 168680502 /nfs/dbraw/zinc/68/05/02/168680502.db2.gz AETBLQLXFVLIGE-AWEZNQCLSA-N 1 0 237.367 1.962 1 0 BDAFRO NC(=O)[C@@H]1[NH2+]CCc2c3cc(Cl)ccc3[nH]c21 ZINC000013677638 181274426 /nfs/dbraw/zinc/27/44/26/181274426.db2.gz QAJYVLWOFDPDMP-LLVKDONJSA-N 1 0 249.701 1.493 1 0 BDAFRO O=c1c2c(on1Cc1ccccc1)CC[NH2+]CC2 ZINC000000011254 182987791 /nfs/dbraw/zinc/98/77/91/182987791.db2.gz BWAFYEDXZXBSIK-UHFFFAOYSA-N 1 0 244.294 1.178 1 0 BDAFRO O[C@@H](c1ccco1)[C@H]1CC2CC[NH+]1CC2 ZINC000029486381 183187285 /nfs/dbraw/zinc/18/72/85/183187285.db2.gz QBWCUBLBBWIIFI-ZYHUDNBSSA-N 1 0 207.273 1.797 1 0 BDAFRO CCCN(CC[NH+](C)C)c1ccccn1 ZINC000169333936 169157998 /nfs/dbraw/zinc/15/79/98/169157998.db2.gz RFBBAIPIHLYHLB-UHFFFAOYSA-N 1 0 207.321 1.860 1 0 BDAFRO CCC[N@@H+]1C[C@@H](CO)C[C@@H]2Cc3c[nH]cc3C[C@@H]21 ZINC000027550005 169209654 /nfs/dbraw/zinc/20/96/54/169209654.db2.gz DWPJTKDZJDLEJR-ZOWXZIJZSA-N 1 0 248.370 1.822 1 0 BDAFRO Oc1ccc2c(c1)N1CC[N@H+](CC3CC3)[C@H](C2)C1 ZINC000027844642 132334030 /nfs/dbraw/zinc/33/40/30/132334030.db2.gz WXUJLEKWGFRUKZ-CYBMUJFWSA-N 1 0 244.338 1.849 1 0 BDAFRO CC(C)[NH2+]C[C@H](O)COc1cccc2[nH]cnc21 ZINC000039235870 167114758 /nfs/dbraw/zinc/11/47/58/167114758.db2.gz QNMDRPAWNOJQTC-JTQLQIEISA-N 1 0 249.314 1.301 1 0 BDAFRO CCc1nc2c(C)nn(C)c2c2ncc(C)n21 ZINC000027523678 172008323 /nfs/dbraw/zinc/00/83/23/172008323.db2.gz GKUKTMSIXDTJPL-UHFFFAOYSA-N 1 0 229.287 1.795 1 0 BDAFRO C[N@@H+]1CC[C@H]2OC(=O)c3ccccc3[C@@H]2C1 ZINC000169320070 173162822 /nfs/dbraw/zinc/16/28/22/173162822.db2.gz PDPLBVIQNAZCAX-NWDGAFQWSA-N 1 0 217.268 1.645 1 0 BDAFRO C[N@@H+]1CC[C@H]2OC(=O)c3ccccc3[C@H]2C1 ZINC000169320068 173163316 /nfs/dbraw/zinc/16/33/16/173163316.db2.gz PDPLBVIQNAZCAX-VXGBXAGGSA-N 1 0 217.268 1.645 1 0 BDAFRO C[N@@H+]1C[C@@H](O)[C@]2(c3cccc(O)c3)CCC[C@H]1C2 ZINC000073281039 173187867 /nfs/dbraw/zinc/18/78/67/173187867.db2.gz JUULCRSXGVEZAD-NWANDNLSSA-N 1 0 247.338 1.879 1 0 BDAFRO C[N@H+]1[C@@H]2CC[C@H]1CC=C2c1cncnc1 ZINC000013519615 173205457 /nfs/dbraw/zinc/20/54/57/173205457.db2.gz IEGZJSVYJFWLHN-ZYHUDNBSSA-N 1 0 201.273 1.727 1 0 BDAFRO COC(=O)CCCCCC(=O)[C@H]([NH3+])CSC ZINC000103178428 173530674 /nfs/dbraw/zinc/53/06/74/173530674.db2.gz VYOZTVHATXMFKW-SECBINFHSA-N 1 0 247.360 1.369 1 0 BDAFRO COc1ccc2c3c1CCC[C@H]3CN(C(N)=[NH2+])C2 ZINC000027763094 175223493 /nfs/dbraw/zinc/22/34/93/175223493.db2.gz QXMMQNXWHZTAPW-VIFPVBQESA-N 1 0 245.326 1.824 1 0 BDAFRO COc1cccc2c1C[C@H](C1=[NH+]CCN1)N2C ZINC000028006345 175302962 /nfs/dbraw/zinc/30/29/62/175302962.db2.gz XPOFXRNCKMCYTD-LLVKDONJSA-N 1 0 231.299 1.058 1 0 BDAFRO COc1cncc(N2[C@@H]3CC[C@H]2C[NH2+]CC3)c1 ZINC000000026373 175386869 /nfs/dbraw/zinc/38/68/69/175386869.db2.gz GCYULHICELESPR-MNOVXSKESA-N 1 0 233.315 1.421 1 0 BDAFRO O=C1[C@@H]2C[C@@H](C[N@@H+]3CCCC[C@H]23)[C@H]2CCC=CN12 ZINC000095910375 560058753 /nfs/dbraw/zinc/05/87/53/560058753.db2.gz OUUSQTVRZSKTBG-REWJHTLYSA-N 1 0 246.354 1.995 1 0 biogenic,in-vitro BDAFRO Cc1cc(N2C[C@@H]3C[NH2+][C@@H]3C2)cnc1Cl ZINC000028866053 178121418 /nfs/dbraw/zinc/12/14/18/178121418.db2.gz IGIZQHWJMCRTGE-WCBMZHEXSA-N 1 0 223.707 1.451 1 0 BDAFRO Cc1ccccc1C(=O)N1C[C@H]2C[NH2+]C[C@H](C2)C1 ZINC000103243640 179248772 /nfs/dbraw/zinc/24/87/72/179248772.db2.gz SXZDLSQVUYZUMW-BETUJISGSA-N 1 0 244.338 1.677 1 0 BDAFRO Fc1cccc2c1CCN(CC1=[NH+]CCN1)C2 ZINC000027656143 181005555 /nfs/dbraw/zinc/00/55/55/181005555.db2.gz RPELFFKCIYRAPW-UHFFFAOYSA-N 1 0 233.290 1.186 1 0 BDAFRO O=C(c1occc1Cl)N1C[C@@H]2C[NH2+]C[C@H]2C1 ZINC000095579295 182709350 /nfs/dbraw/zinc/70/93/50/182709350.db2.gz XXKYVKOMLITFKH-YUMQZZPRSA-N 1 0 240.690 1.224 1 0 BDAFRO O[C@H](c1nccs1)[C@H]1CC2CC[NH+]1CC2 ZINC000029489491 183230491 /nfs/dbraw/zinc/23/04/91/183230491.db2.gz GNDDVDSPZITGIA-ZJUUUORDSA-N 1 0 224.329 1.661 1 0 BDAFRO O[C@H](c1nccs1)[C@@H]1CC2CC[NH+]1CC2 ZINC000029489488 183230593 /nfs/dbraw/zinc/23/05/93/183230593.db2.gz GNDDVDSPZITGIA-UWVGGRQHSA-N 1 0 224.329 1.661 1 0 BDAFRO Oc1ccc2c(c1)O[C@H]([C@@H]1CCC[NH2+]1)CO2 ZINC000073163164 183281819 /nfs/dbraw/zinc/28/18/19/183281819.db2.gz DAEZAXIEKCUESJ-CABZTGNLSA-N 1 0 221.256 1.284 1 0 BDAFRO Oc1ccc2c(c1)[C@@]1(CC[NH2+]C1)CCC2 ZINC000027743242 183282456 /nfs/dbraw/zinc/28/24/56/183282456.db2.gz CWLCSZLWTKVXSN-CYBMUJFWSA-N 1 0 203.285 1.960 1 0 BDAFRO c1cc(-c2ccccc2NCC2=[NH+]CCN2)n[nH]1 ZINC000013488553 183380073 /nfs/dbraw/zinc/38/00/73/183380073.db2.gz XQORNBVCMJFJOC-UHFFFAOYSA-N 1 0 241.298 1.490 1 0 BDAFRO c1ccc(C2=[NH+]C[C@]3(C[NH+]4CCC3CC4)N2)cc1 ZINC000073141633 183389581 /nfs/dbraw/zinc/38/95/81/183389581.db2.gz PFFDUVATZBBEFV-OAHLLOKOSA-N 1 0 241.338 1.501 1 0 BDAFRO CO[C@H]1CC[N@@H+]2[C@@H]3C=CC4=CC(=O)O[C@]4(C3)[C@@H]2C1 ZINC000070450867 384107476 /nfs/dbraw/zinc/10/74/76/384107476.db2.gz YKLWRYOORWTCQQ-UHXUPSOCSA-N 1 0 247.294 1.030 1 0 biogenic,in-vitro BDAFRO Clc1cncc(N2C[C@H]3CC[C@@H](C2)[NH2+]3)n1 ZINC000027748435 132333962 /nfs/dbraw/zinc/33/39/62/132333962.db2.gz ZKTZNDDSSBHWTJ-OCAPTIKFSA-N 1 0 224.695 1.071 1 0 BDAFRO O=c1cc(N2CC[NH2+]CC2)oc2ccccc12 ZINC000028651042 132334259 /nfs/dbraw/zinc/33/42/59/132334259.db2.gz JVUCCCHUNXOKDO-UHFFFAOYSA-N 1 0 230.267 1.203 1 0 BDAFRO Clc1ccc(N2CC[C@H]3C[C@@H]2C[NH2+]3)cn1 ZINC000028708857 132334420 /nfs/dbraw/zinc/33/44/20/132334420.db2.gz JYFFKBVSSSXOBJ-WCBMZHEXSA-N 1 0 223.707 1.676 1 0 BDAFRO CC(C)[NH2+][C@H](C)c1nc2c(cccc2C(N)=O)[nH]1 ZINC000040935165 167138545 /nfs/dbraw/zinc/13/85/45/167138545.db2.gz XPSRYZVEQZZVLT-MRVPVSSYSA-N 1 0 246.314 1.721 1 0 BDAFRO CC(C)[NH2+][C@H]1CCCc2nc(N(C)C)ncc21 ZINC000012303304 167140923 /nfs/dbraw/zinc/14/09/23/167140923.db2.gz RUMPRDHRGJFBIY-NSHDSACASA-N 1 0 234.347 1.918 1 0 BDAFRO CC1CC[NH+](CCCN2CCCNC2=O)CC1 ZINC000027739510 168179556 /nfs/dbraw/zinc/17/95/56/168179556.db2.gz KUBKNNQMPCOVPJ-UHFFFAOYSA-N 1 0 239.363 1.524 1 0 BDAFRO CN(C)C(=O)OCC[C@@H](C1CC1)[NH+](C)C ZINC000040935154 172382452 /nfs/dbraw/zinc/38/24/52/172382452.db2.gz FFODSKAPRYZFQX-JTQLQIEISA-N 1 0 214.309 1.415 1 0 BDAFRO CN(C)C(=S)C1=CC[C@H]2CC[C@@H]1[N@@H+]2C ZINC000026168891 172392971 /nfs/dbraw/zinc/39/29/71/172392971.db2.gz SCGFJBIGWSECTN-WPRPVWTQSA-N 1 0 210.346 1.668 1 0 BDAFRO C[NH+](C)[C@H](c1ccc(O)cc1)C1COCOC1 ZINC000039215607 172535191 /nfs/dbraw/zinc/53/51/91/172535191.db2.gz QFAZLPNLAMGZBL-CYBMUJFWSA-N 1 0 237.299 1.615 1 0 BDAFRO CN(Cc1ccoc1)c1cc(CC[NH3+])ncn1 ZINC000039400572 172903854 /nfs/dbraw/zinc/90/38/54/172903854.db2.gz ZKQFRNNQMQACSY-UHFFFAOYSA-N 1 0 232.287 1.207 1 0 BDAFRO C[N@@H+]1CC[C@H]2c3c(cccc3C(N)=O)CC[C@H]21 ZINC000013740513 173162190 /nfs/dbraw/zinc/16/21/90/173162190.db2.gz OEHRTTDNZXEQFL-ZYHUDNBSSA-N 1 0 230.311 1.519 1 0 BDAFRO C[N@@H+]1C[C@H](O)[C@]2(c3cccc(O)c3)CCC[C@H]1C2 ZINC000073281038 173195891 /nfs/dbraw/zinc/19/58/91/173195891.db2.gz JUULCRSXGVEZAD-AEGPPILISA-N 1 0 247.338 1.879 1 0 BDAFRO C[NH2+]C1=C[C@H]2NC(=O)C=C(C(F)(F)F)[C@H]2C=C1 ZINC000101111639 173322228 /nfs/dbraw/zinc/32/22/28/173322228.db2.gz VLAWGFXVZJGSQT-VXNVDRBHSA-N 1 0 244.216 1.263 1 0 BDAFRO C[NH2+]CCOc1cnc(Cl)c(Cl)c1 ZINC000013819668 173357876 /nfs/dbraw/zinc/35/78/76/173357876.db2.gz KSSZOTGIGUIZQQ-UHFFFAOYSA-N 1 0 221.087 1.987 1 0 BDAFRO COc1cc2c(cc1OC)C[C@@]1(C[NH+]=CN1)CC2 ZINC000027326221 175024693 /nfs/dbraw/zinc/02/46/93/175024693.db2.gz VILSMNTZWOQQOH-CQSZACIVSA-N 1 0 246.310 1.563 1 0 BDAFRO C[C@@H](Oc1cccc2[nH]ccc21)C1=[NH+]CCN1 ZINC000027707127 176004637 /nfs/dbraw/zinc/00/46/37/176004637.db2.gz HMCDLGGSLRYKCK-SECBINFHSA-N 1 0 229.283 1.937 1 0 BDAFRO C[C@H](Oc1ccccc1OC1CC1)C1=[NH+]CCN1 ZINC000073312420 177024830 /nfs/dbraw/zinc/02/48/30/177024830.db2.gz OHLOMHGVALXPJP-JTQLQIEISA-N 1 0 246.310 1.997 1 0 BDAFRO O=C1CC=C[C@@H]2[C@H]3CC=C[N@@H+]4C=CC[C@@H](CN12)[C@@H]34 ZINC000100043241 560053632 /nfs/dbraw/zinc/05/36/32/560053632.db2.gz JTBUMABPZARRGX-JLNYLFASSA-N 1 0 242.322 1.895 1 0 biogenic,in-vitro BDAFRO [NH2+]=C1Nc2nc[nH]c2[C@H](OCc2cccs2)N1 ZINC000027617004 181340432 /nfs/dbraw/zinc/34/04/32/181340432.db2.gz PWGUAQZKTKBEPM-VIFPVBQESA-N 1 0 249.299 1.236 1 0 BDAFRO Oc1cccc2c1CCC[C@@]21CC[NH2+]C1 ZINC000027737778 183296203 /nfs/dbraw/zinc/29/62/03/183296203.db2.gz KWERPDNTVXOHFQ-ZDUSSCGKSA-N 1 0 203.285 1.960 1 0 BDAFRO Cc1cc2c(cc1C)N(C)C[C@@H](C1=[NH+]CCN1)O2 ZINC000013518841 132322111 /nfs/dbraw/zinc/32/21/11/132322111.db2.gz JSZHYRZFCNMKHX-ZDUSSCGKSA-N 1 0 245.326 1.502 1 0 BDAFRO Clc1cccc(N2C[C@H]3CC[C@@H](C2)[NH2+]3)n1 ZINC000052618038 132362262 /nfs/dbraw/zinc/36/22/62/132362262.db2.gz AIPFTIPNMMUXNK-DTORHVGOSA-N 1 0 223.707 1.676 1 0 BDAFRO CC(C)NC1=[NH+]CCN1OCc1ccccc1 ZINC000013539019 167096029 /nfs/dbraw/zinc/09/60/29/167096029.db2.gz NWYZMRVMDPBSAO-UHFFFAOYSA-N 1 0 233.315 1.788 1 0 BDAFRO CCOC(=O)c1cc(C2=C[C@H]3CC[C@@H]2[NH2+]3)on1 ZINC000073164519 170291544 /nfs/dbraw/zinc/29/15/44/170291544.db2.gz GRJVDTFANVTLDV-APPZFPTMSA-N 1 0 234.255 1.369 1 0 BDAFRO CCOC(=O)c1cc2cc[nH]c2c[n+]1C ZINC000026672763 170293899 /nfs/dbraw/zinc/29/38/99/170293899.db2.gz HDAZFRIXDFDLJF-UHFFFAOYSA-O 1 0 205.237 1.169 1 0 BDAFRO CN1C[C@H](CC[NH+](C)C)Cc2ncccc2C1=O ZINC000000002656 172476370 /nfs/dbraw/zinc/47/63/70/172476370.db2.gz PGSBUIJMFMIBPQ-LLVKDONJSA-N 1 0 247.342 1.278 1 0 BDAFRO C[NH+](C)[C@H]1CCc2c(O)cc(O)cc2C1 ZINC000029323859 172541545 /nfs/dbraw/zinc/54/15/45/172541545.db2.gz DFBYAHSIYNDIBO-VIFPVBQESA-N 1 0 207.273 1.517 1 0 BDAFRO C[N@@H+]1C[C@@H]2ON=C(c3ccccc3)[C@@H]2C1 ZINC000169356980 173198088 /nfs/dbraw/zinc/19/80/88/173198088.db2.gz OGASDKWFEWGEDH-MNOVXSKESA-N 1 0 202.257 1.351 1 0 BDAFRO C[N@H+]1[C@@H]2CC[C@H]1CCN(c1cncnc1)C2 ZINC000013519513 173207265 /nfs/dbraw/zinc/20/72/65/173207265.db2.gz LBTLHVWUTXXMNI-WDEREUQCSA-N 1 0 218.304 1.150 1 0 BDAFRO CN1c2cccc(Cl)c2C[C@H]1C1=[NH+]CCN1 ZINC000028090182 173208919 /nfs/dbraw/zinc/20/89/19/173208919.db2.gz AGODGIIHDUBDST-NSHDSACASA-N 1 0 235.718 1.703 1 0 BDAFRO COc1cc2c(cc1O)CC[C@]1(C[NH+]=CN1)C2 ZINC000013743746 175023935 /nfs/dbraw/zinc/02/39/35/175023935.db2.gz XCYCAAYKUWMIIN-CYBMUJFWSA-N 1 0 232.283 1.260 1 0 BDAFRO COc1ccc2c(c1OC)CC[C@]1(C[NH+]=CN1)C2 ZINC000013743750 175221592 /nfs/dbraw/zinc/22/15/92/175221592.db2.gz QAQQDUGYQCIAJR-CQSZACIVSA-N 1 0 246.310 1.563 1 0 BDAFRO COc1cccc([C@H](O)C[n+]2ccn(C)c2)c1 ZINC000026392752 175294851 /nfs/dbraw/zinc/29/48/51/175294851.db2.gz NZYGRVHWBRQFRY-CYBMUJFWSA-N 1 0 233.291 1.055 1 0 BDAFRO C[C@H]1C[NH+]=C(N(C)C)N1CC1CCCC1 ZINC000036386708 177279642 /nfs/dbraw/zinc/27/96/42/177279642.db2.gz MCWUBPFUFOTKTD-JTQLQIEISA-N 1 0 209.337 1.798 3 0 BDAFRO C[C@H]1Cc2ccccc2CN1CC1=[NH+]CCN1 ZINC000027656141 177389542 /nfs/dbraw/zinc/38/95/42/177389542.db2.gz TXVBYXATZBTCBD-NSHDSACASA-N 1 0 229.327 1.435 1 0 BDAFRO Cc1ccc(C(=O)N2C[C@H]3C[NH2+]C[C@H](C3)C2)o1 ZINC000095579344 178398812 /nfs/dbraw/zinc/39/88/12/178398812.db2.gz ORHMDEPRGDBBCN-PHIMTYICSA-N 1 0 234.299 1.270 1 0 BDAFRO Cc1nn(C)c2c1C(c1ccccc1)=[NH+]CCN2 ZINC000028106980 180361557 /nfs/dbraw/zinc/36/15/57/180361557.db2.gz ZYMFJIKVKMAFHZ-UHFFFAOYSA-N 1 0 240.310 1.991 1 0 BDAFRO CC(=O)N(C)[C@H]1CCCC[C@H]1[NH+]1CCCC1 ZINC000026842618 187764162 /nfs/dbraw/zinc/76/41/62/187764162.db2.gz AQVPSKYQMCFDGE-QWHCGFSZSA-N 1 0 224.348 1.872 1 0 BDAFRO [NH2+]=C1NC[C@@H](CC2=Cc3ccccc3CC2)N1 ZINC000013862073 181339172 /nfs/dbraw/zinc/33/91/72/181339172.db2.gz HYFSAPNPEDBFFY-CYBMUJFWSA-N 1 0 227.311 1.693 1 0 BDAFRO Nc1nc(N)c2c([nH+]1)CC[C@H](C[C@H]1CCCO1)C2 ZINC000005848790 181784835 /nfs/dbraw/zinc/78/48/35/181784835.db2.gz MPOFXJDDRWTNRP-RKDXNWHRSA-N 1 0 248.330 1.315 1 0 BDAFRO O=c1c(Cl)ccc2n1C[C@H]1C[NH2+]C[C@@H]2C1 ZINC000026166254 182984311 /nfs/dbraw/zinc/98/43/11/182984311.db2.gz NBGMTBMAENFSAW-SFYZADRCSA-N 1 0 224.691 1.208 1 0 BDAFRO Cc1cc2c(cc1C)N(C)C[C@H](C1=[NH+]CCN1)O2 ZINC000013518846 132321858 /nfs/dbraw/zinc/32/18/58/132321858.db2.gz JSZHYRZFCNMKHX-CYBMUJFWSA-N 1 0 245.326 1.502 1 0 BDAFRO Fc1cccc2ncc(N3CC[NH2+]CC3)nc12 ZINC000025968906 132333349 /nfs/dbraw/zinc/33/33/49/132333349.db2.gz CLGWFMYFHBGMHA-UHFFFAOYSA-N 1 0 232.262 1.179 1 0 BDAFRO CC[NH2+][C@@H]1Cc2ccc(OC)c(OC)c2C1 ZINC000029225585 170155138 /nfs/dbraw/zinc/15/51/38/170155138.db2.gz CLYMSXGRXNBQDU-SNVBAGLBSA-N 1 0 221.300 1.781 1 0 BDAFRO CCOc1cc(C[C@H](C)[NH3+])c(OC)cc1OC ZINC000037628137 170522912 /nfs/dbraw/zinc/52/29/12/170522912.db2.gz NAMNXRTWJMASNT-VIFPVBQESA-N 1 0 239.315 1.992 1 0 BDAFRO CN(C)C(=O)OCCC1([NH+](C)C)CC1 ZINC000000009283 172381915 /nfs/dbraw/zinc/38/19/15/172381915.db2.gz SXAKIOIIBBZBFN-UHFFFAOYSA-N 1 0 200.282 1.169 1 0 in-vivo BDAFRO C[NH+](C)C[C@H](CO)C(=O)c1ccccc1 ZINC000040891858 172491040 /nfs/dbraw/zinc/49/10/40/172491040.db2.gz OFOSZWPAIBLVLE-LLVKDONJSA-N 1 0 207.273 1.039 1 0 BDAFRO C[N@@H+]1CCC[C@H]1COc1ccc(Cl)nn1 ZINC000013652948 173057370 /nfs/dbraw/zinc/05/73/70/173057370.db2.gz BYLJJKHKXXAFHV-QMMMGPOBSA-N 1 0 227.695 1.603 1 0 BDAFRO C[N@H+]1CCc2cc3nc(N)sc3cc2CC1 ZINC000095584874 173172563 /nfs/dbraw/zinc/17/25/63/173172563.db2.gz CVHMNBOWZFIXEJ-UHFFFAOYSA-N 1 0 233.340 1.909 1 0 BDAFRO C[N@H+]1C[C@@H]2C[C@@H](CN(C(=O)c3ccccc3)C2)C1 ZINC000001842187 173190667 /nfs/dbraw/zinc/19/06/67/173190667.db2.gz MEMXGPHDTUPHHO-BETUJISGSA-N 1 0 244.338 1.710 1 0 BDAFRO C[N@H+]1C[C@H]2CN(c3cccnc3)C[C@H]2C1 ZINC000034017099 173200538 /nfs/dbraw/zinc/20/05/38/173200538.db2.gz UBQWFBOLOFJCDH-PHIMTYICSA-N 1 0 203.289 1.079 1 0 BDAFRO CN1c2cc(Cl)ccc2C[C@H]1C1=[NH+]CCN1 ZINC000028020514 173207925 /nfs/dbraw/zinc/20/79/25/173207925.db2.gz DICDHMYFGGYMGB-NSHDSACASA-N 1 0 235.718 1.703 1 0 BDAFRO CN1c2cccc(Cl)c2C[C@@H]1C1=[NH+]CCN1 ZINC000028090176 173208697 /nfs/dbraw/zinc/20/86/97/173208697.db2.gz AGODGIIHDUBDST-LLVKDONJSA-N 1 0 235.718 1.703 1 0 BDAFRO C[NH2+]CCN(C)C(=O)Oc1ccc(OC)cc1 ZINC000001542256 173351747 /nfs/dbraw/zinc/35/17/47/173351747.db2.gz QZCVSCODNHEJCE-UHFFFAOYSA-N 1 0 238.287 1.345 1 0 BDAFRO C[NH2+]CCOc1cncc(C(F)(F)F)c1 ZINC000013819660 173357845 /nfs/dbraw/zinc/35/78/45/173357845.db2.gz QSXRPBAHUKMCIP-UHFFFAOYSA-N 1 0 220.194 1.699 1 0 BDAFRO COc1ccc2c(c1)[C@@H]1C[NH2+]C[C@H](C2)C1 ZINC000028469850 175215312 /nfs/dbraw/zinc/21/53/12/175215312.db2.gz GZIFREAWIVCPFE-KOLCDFICSA-N 1 0 203.285 1.944 1 0 BDAFRO COc1ccc2snc(N3CC[NH2+]CC3)c2c1 ZINC000013650157 175232553 /nfs/dbraw/zinc/23/25/53/175232553.db2.gz MLIHAILNQREVLG-UHFFFAOYSA-N 1 0 249.339 1.715 1 0 BDAFRO COc1cccc2c1C[N+](=O)C(C)(C)C2 ZINC000040465252 175300917 /nfs/dbraw/zinc/30/09/17/175300917.db2.gz ZGQILBAMXJZVMH-UHFFFAOYSA-N 1 0 205.257 1.959 1 0 BDAFRO CSCCC[NH2+][C@@H]1CCc2n[nH]cc2C1 ZINC000026466482 175487864 /nfs/dbraw/zinc/48/78/64/175487864.db2.gz QUJDNNNGGPPYGI-SNVBAGLBSA-N 1 0 225.361 1.610 1 0 BDAFRO C[C@@H]1C[NH2+]C[C@@H]2Cc3ccc(Cl)nc3N21 ZINC000028571457 176329332 /nfs/dbraw/zinc/32/93/32/176329332.db2.gz PKOPGQYFQBKBPB-APPZFPTMSA-N 1 0 223.707 1.458 1 0 BDAFRO C[C@H]1C[NH+]=C(N(C)C)N1CCc1cccc(F)c1 ZINC000036386713 177280419 /nfs/dbraw/zinc/28/04/19/177280419.db2.gz XSIYLSMMZJVFHW-NSHDSACASA-N 1 0 249.333 1.990 3 0 BDAFRO CCC[NH+]1CCN(c2ccccc2C(N)=O)CC1 ZINC000040934792 534934381 /nfs/dbraw/zinc/93/43/81/534934381.db2.gz YZJUGAGHRJCGAB-UHFFFAOYSA-N 1 0 247.342 1.318 1 0 BDAFRO Cc1cc(N2C[C@H]3CC[NH2+]C[C@H]32)cnc1Cl ZINC000033975838 178122126 /nfs/dbraw/zinc/12/21/26/178122126.db2.gz UXNFBEZSLURUHM-MWLCHTKSSA-N 1 0 237.734 1.842 1 0 BDAFRO CCN1CC[NH+](C[C@H]2C[C@@H]3C=C[C@H]2C3)CC1 ZINC000019633969 342952940 /nfs/dbraw/zinc/95/29/40/342952940.db2.gz PDGVEKQRRLWLAS-HZSPNIEDSA-N 1 0 220.360 1.836 1 0 BDAFRO CC1(C)N(O)C(c2ccco2)[N+](=O)C1(C)C ZINC000028713483 188465813 /nfs/dbraw/zinc/46/58/13/188465813.db2.gz JYNQXUKOBDCODF-UHFFFAOYSA-N 1 0 224.260 1.799 1 0 BDAFRO NC(=O)CCCCCc1cccc2c[nH+]cn21 ZINC000029405015 181221553 /nfs/dbraw/zinc/22/15/53/181221553.db2.gz YKRYNPMUETYBIX-UHFFFAOYSA-N 1 0 231.299 1.923 1 0 BDAFRO O=C(c1cc(Cl)co1)N1C[C@@H]2C[NH2+]C[C@H]2C1 ZINC000095575834 182649218 /nfs/dbraw/zinc/64/92/18/182649218.db2.gz HLOGNWFNJMJTFF-YUMQZZPRSA-N 1 0 240.690 1.224 1 0 BDAFRO O=C(c1cc(F)co1)N1C[C@H]2C[NH2+]C[C@H](C2)C1 ZINC000095579087 182650641 /nfs/dbraw/zinc/65/06/41/182650641.db2.gz OWGROKMAKCBXPP-DTORHVGOSA-N 1 0 238.262 1.100 1 0 BDAFRO CCC[NH2+][C@@H](C)c1nc2c(cccc2C(N)=O)[nH]1 ZINC000040410224 169276913 /nfs/dbraw/zinc/27/69/13/169276913.db2.gz QRVIOJXPEZLSOL-QMMMGPOBSA-N 1 0 246.314 1.722 1 0 BDAFRO CN(C)C(=O)Oc1ccc2c(c1)C[C@H]([NH3+])CC2 ZINC000013492236 172382030 /nfs/dbraw/zinc/38/20/30/172382030.db2.gz MNNGVKDERCDSCG-LLVKDONJSA-N 1 0 234.299 1.563 1 0 BDAFRO CN1C[C@@H](CC[NH+](C)C)Cc2ccccc2C1=O ZINC000095613209 172476676 /nfs/dbraw/zinc/47/66/76/172476676.db2.gz OHDVGULZCMJTRP-LBPRGKRZSA-N 1 0 246.354 1.883 1 0 BDAFRO C[NH2+][C@@]1(c2ccccc2Cl)CCCNC1=O ZINC000071317790 173441436 /nfs/dbraw/zinc/44/14/36/173441436.db2.gz OBFQENXLIIDWAD-GFCCVEGCSA-N 1 0 238.718 1.665 1 0 BDAFRO COc1ccc(F)cc1C[C@@H]1CC[C@H](C[NH3+])O1 ZINC000040980565 175131265 /nfs/dbraw/zinc/13/12/65/175131265.db2.gz UNRUJFXXAULDMY-NWDGAFQWSA-N 1 0 239.290 1.883 1 0 BDAFRO COc1ccc2c(c1OC)CC[C@@]1(C[NH+]=CN1)C2 ZINC000013743749 175221610 /nfs/dbraw/zinc/22/16/10/175221610.db2.gz QAQQDUGYQCIAJR-AWEZNQCLSA-N 1 0 246.310 1.563 1 0 BDAFRO Cc1cc2c(c(N)c1)N[C@H]1CC[N@@H+](C)C[C@@H]21 ZINC000028572607 178103666 /nfs/dbraw/zinc/10/36/66/178103666.db2.gz HCJSPBMFHNKIMA-JQWIXIFHSA-N 1 0 217.316 1.790 1 0 BDAFRO Cc1cc2c(cc1C)O[C@H](C1=[NH+]CCN1)CO2 ZINC000027987307 178286270 /nfs/dbraw/zinc/28/62/70/178286270.db2.gz YKHJZGAEERDHSH-LBPRGKRZSA-N 1 0 232.283 1.445 1 0 BDAFRO Cc1ccc([C@H]2OC[C@@H]([NH3+])[C@H](C)O2)cc1 ZINC000028877156 178924352 /nfs/dbraw/zinc/92/43/52/178924352.db2.gz PZTLPZINAMKJJU-WCQGTBRESA-N 1 0 207.273 1.756 1 0 BDAFRO Cc1cccc(OC[C@H](O)C[NH2+][C@H](C)C[18F])c1 ZINC000101545873 179172566 /nfs/dbraw/zinc/17/25/66/179172566.db2.gz DIYDLIFSZIZBCW-PDSFPBJPSA-N 1 0 240.309 1.682 1 0 BDAFRO Cc1cccc2c1CCN(CC1=[NH+]CCN1)C2 ZINC000027657291 179213529 /nfs/dbraw/zinc/21/35/29/179213529.db2.gz NHPKIIPCIQVDLB-UHFFFAOYSA-N 1 0 229.327 1.355 1 0 BDAFRO [NH3+]CCCNC(=O)c1cc2ccccc2cn1 ZINC000028369066 181382342 /nfs/dbraw/zinc/38/23/42/181382342.db2.gz CUDZJYISWMFELV-UHFFFAOYSA-N 1 0 229.283 1.313 1 0 BDAFRO [NH3+]CCCNc1ncnc2[nH]c3cnccc3c21 ZINC000059127403 181383646 /nfs/dbraw/zinc/38/36/46/181383646.db2.gz WBTUCIYELAQGEB-UHFFFAOYSA-N 1 0 242.286 1.267 1 0 BDAFRO O[C@@H](/C=C/c1ccccc1)CCN1CCOCC1 ZINC000027437041 183172667 /nfs/dbraw/zinc/17/26/67/183172667.db2.gz DUVCBFHLUUOGJL-LFAOLKIESA-N 1 0 247.338 1.783 1 0 BDAFRO Oc1ccc2c(c1)O[C@H]([C@H]1CCC[NH2+]1)CO2 ZINC000073404829 183281276 /nfs/dbraw/zinc/28/12/76/183281276.db2.gz DAEZAXIEKCUESJ-SKDRFNHKSA-N 1 0 221.256 1.284 1 0 BDAFRO CC(C)(C)[NH2+]C[C@H](O)COc1ccsn1 ZINC000027748202 166634342 /nfs/dbraw/zinc/63/43/42/166634342.db2.gz WPLCRUPDANSDBQ-QMMMGPOBSA-N 1 0 230.333 1.271 1 0 BDAFRO CC(C)[NH2+][C@H]1CCc2c(O)cc(O)cc2C1 ZINC000029326395 167143072 /nfs/dbraw/zinc/14/30/72/167143072.db2.gz GPINMQHIIAJTDZ-JTQLQIEISA-N 1 0 221.300 1.953 1 0 BDAFRO CCN1CCc2ccc(NC3=[NH+]CCN3)cc21 ZINC000029389886 170025429 /nfs/dbraw/zinc/02/54/29/170025429.db2.gz VSIYSJXMQWFLIJ-UHFFFAOYSA-N 1 0 230.315 1.440 1 0 BDAFRO CCOC(=O)c1ccccc1NCC1=[NH+]CCN1 ZINC000026732056 170299879 /nfs/dbraw/zinc/29/98/79/170299879.db2.gz DQJYNCPVANWHMM-UHFFFAOYSA-N 1 0 247.298 1.277 1 0 BDAFRO CC[C@@H](Oc1cccc(N)c1C)C1=[NH+]CCN1 ZINC000027704174 170946793 /nfs/dbraw/zinc/94/67/93/170946793.db2.gz YPKIJWHDGWLXDZ-LLVKDONJSA-N 1 0 233.315 1.736 1 0 BDAFRO CN(C)C(=O)OCC[C@H](C1CC1)[NH+](C)C ZINC000040935157 172381907 /nfs/dbraw/zinc/38/19/07/172381907.db2.gz FFODSKAPRYZFQX-SNVBAGLBSA-N 1 0 214.309 1.415 1 0 BDAFRO CNC(=O)Oc1ccc2c(c1)[C@@]1(C)CC[NH2+][C@H]1N2 ZINC000013779934 173293527 /nfs/dbraw/zinc/29/35/27/173293527.db2.gz JZTYZCGIRWVERO-WCQYABFASA-N 1 0 247.298 1.407 1 0 BDAFRO C[NH2+]C1=C[C@@H]2NC(=O)C=C(C(F)(F)F)[C@@H]2C=C1 ZINC000101111637 173321669 /nfs/dbraw/zinc/32/16/69/173321669.db2.gz VLAWGFXVZJGSQT-CBAPKCEASA-N 1 0 244.216 1.263 1 0 BDAFRO C[C@@H]1C(=O)O[C@@]23CCC[N@H+]4CCC[C@H](O2)[C@H]4[C@@H]13 ZINC000066156804 176047287 /nfs/dbraw/zinc/04/72/87/176047287.db2.gz NZKVEHYEBCHMPJ-XPORZQOISA-N 1 0 237.299 1.149 1 0 BDAFRO C[C@H]1CN(C)c2ccccc2[NH+]=C1NN ZINC000005582941 177240797 /nfs/dbraw/zinc/24/07/97/177240797.db2.gz WYBXHOWQCVZZQS-QMMMGPOBSA-N 1 0 204.277 1.266 1 0 BDAFRO NC(=[NH2+])c1ccc2[nH]c(-c3ccccn3)nc2c1 ZINC000014961133 181194971 /nfs/dbraw/zinc/19/49/71/181194971.db2.gz RVIFTTGMSLOWED-UHFFFAOYSA-N 1 0 237.266 1.909 1 0 BDAFRO [NH2+]=C(NCCO)Nc1ccc2c(c1)CCCC2 ZINC000169325061 181198769 /nfs/dbraw/zinc/19/87/69/181198769.db2.gz VCMVENPCUDGFSK-UHFFFAOYSA-N 1 0 233.315 1.494 1 0 BDAFRO O[C@H]1C[C@H]2C[C@@H](c3ccc(Cl)nc3)[C@@H](C1)[NH2+]2 ZINC000026641787 183249322 /nfs/dbraw/zinc/24/93/22/183249322.db2.gz GDXUHGVVRIPSQZ-XWLWVQCSSA-N 1 0 238.718 1.704 1 0 BDAFRO CCCN1CCO[C@@H](c2cccc(C(N)=O)c2)C1 ZINC000028957369 169205830 /nfs/dbraw/zinc/20/58/30/169205830.db2.gz RCQJEJXVPNDEPD-CYBMUJFWSA-N 1 0 248.326 1.569 1 0 BDAFRO C1=CCN(c2cc(C3CC[NH2+]CC3)ncn2)CC1 ZINC000039485025 533480481 /nfs/dbraw/zinc/48/04/81/533480481.db2.gz MMLINWOGMDJMBJ-UHFFFAOYSA-N 1 0 244.342 1.710 1 0 BDAFRO CC(=O)Oc1cccc(N2CC[NH+](C)CC2)c1 ZINC000013470062 132321725 /nfs/dbraw/zinc/32/17/25/132321725.db2.gz KCTBXTWPCAGUTQ-UHFFFAOYSA-N 1 0 234.299 1.364 1 0 BDAFRO c1cc2c3c(c1)O[C@H](C1=[NH+]CCN1)CN3CCC2 ZINC000013518910 132321886 /nfs/dbraw/zinc/32/18/86/132321886.db2.gz PKQKKYYDWMTZCD-LBPRGKRZSA-N 1 0 243.310 1.202 1 0 BDAFRO CC(C)[NH2+][C@H](C)[C@@H](O)c1ccc2c(c1)OCO2 ZINC000071547767 167137828 /nfs/dbraw/zinc/13/78/28/167137828.db2.gz MXYOSFHSPUFZBJ-NOZJJQNGSA-N 1 0 237.299 1.835 1 0 BDAFRO CN(C)C(=O)Oc1cccc(CC[NH+](C)C)c1 ZINC000013492327 172477439 /nfs/dbraw/zinc/47/74/39/172477439.db2.gz WPSQKSZQTBMLDQ-UHFFFAOYSA-N 1 0 236.315 1.851 1 0 BDAFRO C[N@@H+]1CCC[C@H]1[C@@H]1COc2ccc(O)cc2O1 ZINC000073159659 173058021 /nfs/dbraw/zinc/05/80/21/173058021.db2.gz OHYANMWFAIMESB-GWCFXTLKSA-N 1 0 235.283 1.626 1 0 BDAFRO C[N@@H+]1CCC[C@H]1[C@H]1COc2ccccc2O1 ZINC000040834593 173058378 /nfs/dbraw/zinc/05/83/78/173058378.db2.gz UCVNDHGGPNSSQH-GXFFZTMASA-N 1 0 219.284 1.921 1 0 BDAFRO C[N@@H+]1CCC[C@]2(CC(Br)=NO2)C1 ZINC000073196777 173060818 /nfs/dbraw/zinc/06/08/18/173060818.db2.gz BLNCHHXJKCNURH-QMMMGPOBSA-N 1 0 233.109 1.580 1 0 BDAFRO C[N@@H+]1CC[C@H]1COc1ccc(Cl)nn1 ZINC000026660648 173158815 /nfs/dbraw/zinc/15/88/15/173158815.db2.gz OGRVDTQYNJUNCB-ZETCQYMHSA-N 1 0 213.668 1.213 1 0 BDAFRO C[N@@H+]1CC[C@]2(C)c3ccccc3C[C@H]1[C@]2(C)O ZINC000169346389 173165816 /nfs/dbraw/zinc/16/58/16/173165816.db2.gz SSJHPSNXHBBMES-ZNMIVQPWSA-N 1 0 231.339 1.956 1 0 BDAFRO CNC(=O)Oc1ccc2c(c1)[C@@]1(C)CC[NH2+][C@@H]1N2 ZINC000013779935 173293274 /nfs/dbraw/zinc/29/32/74/173293274.db2.gz JZTYZCGIRWVERO-DGCLKSJQSA-N 1 0 247.298 1.407 1 0 BDAFRO COc1cccc2c1CCc1[nH+]c(N)nc(N)c1-2 ZINC000032062531 175303460 /nfs/dbraw/zinc/30/34/60/175303460.db2.gz DVILESGKDWDVHA-UHFFFAOYSA-N 1 0 242.282 1.415 1 0 BDAFRO C[C@H]1C[NH+]=C(N(C)C)N1CCc1ccccc1 ZINC000036386702 177280175 /nfs/dbraw/zinc/28/01/75/177280175.db2.gz PCXGHISQRZYOHP-LBPRGKRZSA-N 1 0 231.343 1.851 3 0 BDAFRO COc1ccc2nc(N3CC[NH2+]CC3)cnc2c1 ZINC000025968036 537054732 /nfs/dbraw/zinc/05/47/32/537054732.db2.gz UWXRANOLLRAIRP-UHFFFAOYSA-N 1 0 244.298 1.048 1 0 BDAFRO Oc1ccc2c(c1)[NH+]=C1[C@H](O)CCN1C2 ZINC000085541569 560071404 /nfs/dbraw/zinc/07/14/04/560071404.db2.gz LUOCZSSCKBGSBD-SNVBAGLBSA-N 1 0 204.229 1.002 1 0 biogenic,in-vitro BDAFRO