smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name NC(=[NH2+])c1cnn(C(F)(F)F)c1 107336673 534972009 /nfs/dbraw/zinc/97/20/09/534972009.db2.gz XCYVCJGRKXRHSC-UHFFFAOYSA-N 1 0 178.117 0.643 40 0 ACABRO [NH3+]Cc1cnn(C(F)(F)F)c1 217571502 534972933 /nfs/dbraw/zinc/97/29/33/534972933.db2.gz ISWSQSVEDDSCDE-UHFFFAOYSA-N 1 0 165.118 0.818 40 0 ACABRO C[NH+]1CCN(c2ccccn2)CC1 96327767 536424318 /nfs/dbraw/zinc/42/43/18/536424318.db2.gz MDHKWAZLVNUABG-UHFFFAOYSA-N 1 0 177.251 0.833 40 0 ACABRO CCOC(=O)[C@@H]1C[NH2+]C[C@H]1C(F)F 675069056 537778496 /nfs/dbraw/zinc/77/84/96/537778496.db2.gz GDGYRURBZSCTIC-PHDIDXHHSA-N 1 0 193.193 0.650 40 0 ACABRO CC[NH2+]C[C@@H]1C[C@H]1C(=O)OCC 685937179 537812280 /nfs/dbraw/zinc/81/22/80/537812280.db2.gz LLACIVUBYMFWLU-JGVFFNPUSA-N 1 0 171.240 0.795 40 0 ACABRO COCc1cc2n(n1)CC[NH2+]C2 685937820 537812310 /nfs/dbraw/zinc/81/23/10/537812310.db2.gz UGEVBRZYZYHDGW-UHFFFAOYSA-N 1 0 167.212 0.133 40 0 ACABRO Cc1nn2c(c1C)C[NH2+]CC2 685937202 537812549 /nfs/dbraw/zinc/81/25/49/537812549.db2.gz CMEZFTPZPUYEPT-UHFFFAOYSA-N 1 0 151.213 0.603 40 0 ACABRO CC[NH2+]C[C@H]1C[C@H]1C(=O)OCC 685937177 537812704 /nfs/dbraw/zinc/81/27/04/537812704.db2.gz LLACIVUBYMFWLU-HTQZYQBOSA-N 1 0 171.240 0.795 40 0 ACABRO CCOC(=O)[C@H]1C[C@@H]1C[NH2+]C1CC1 685936982 537812930 /nfs/dbraw/zinc/81/29/30/537812930.db2.gz GXHLJBGBTPCMJR-APPZFPTMSA-N 1 0 183.251 0.938 40 0 ACABRO CCOC(=O)[C@@H]1C[C@H]1C[NH2+]C1CC1 685936984 537813046 /nfs/dbraw/zinc/81/30/46/537813046.db2.gz GXHLJBGBTPCMJR-IONNQARKSA-N 1 0 183.251 0.938 40 0 ACABRO CC[NH2+]C[C@@H]1C[C@@H]1C(=O)OCC 685937181 537813513 /nfs/dbraw/zinc/81/35/13/537813513.db2.gz LLACIVUBYMFWLU-YUMQZZPRSA-N 1 0 171.240 0.795 40 0 ACABRO CC[NH2+]C[C@H]1C[C@@H]1C(=O)OCC 685937180 537813671 /nfs/dbraw/zinc/81/36/71/537813671.db2.gz LLACIVUBYMFWLU-SFYZADRCSA-N 1 0 171.240 0.795 40 0 ACABRO CCOC(=O)[C@H]1C[C@H]1C[NH2+]C1CC1 685936983 537813771 /nfs/dbraw/zinc/81/37/71/537813771.db2.gz GXHLJBGBTPCMJR-CBAPKCEASA-N 1 0 183.251 0.938 40 0 ACABRO CCOC(=O)[C@@H]1C[C@@H]1C[NH2+]C1CC1 685936985 537814233 /nfs/dbraw/zinc/81/42/33/537814233.db2.gz GXHLJBGBTPCMJR-VXNVDRBHSA-N 1 0 183.251 0.938 40 0 ACABRO CCC1(CC[NH3+])COC1 40443016 537838398 /nfs/dbraw/zinc/83/83/98/537838398.db2.gz GWWAIZBAZHMAHW-UHFFFAOYSA-N 1 0 129.203 0.762 40 0 ACABRO Cc1ccc(C[C@H](O)C[NH3+])cc1 41167969 537843657 /nfs/dbraw/zinc/84/36/57/537843657.db2.gz DNTKUYPEHLUNDP-JTQLQIEISA-N 1 0 165.236 0.857 40 0 ACABRO C[NH+](C)C1CC1 41362120 537843679 /nfs/dbraw/zinc/84/36/79/537843679.db2.gz DYVUNUQDYHPXSU-UHFFFAOYSA-N 1 0 85.150 0.710 40 0 ACABRO Cc1ccc(C[C@H](N)C[NH3+])cc1 44477143 537846506 /nfs/dbraw/zinc/84/65/06/537846506.db2.gz JVZRSGPFDCTLSM-JTQLQIEISA-N 1 0 164.252 0.824 40 0 ACABRO Cc1ccc(C[C@@H](N)C[NH3+])cc1 44477146 537848507 /nfs/dbraw/zinc/84/85/07/537848507.db2.gz JVZRSGPFDCTLSM-SNVBAGLBSA-N 1 0 164.252 0.824 40 0 ACABRO Nc1cccc(C2C[NH2+]C2)c1 44135360 537848721 /nfs/dbraw/zinc/84/87/21/537848721.db2.gz CRWRMCNLUQZXLY-UHFFFAOYSA-N 1 0 148.209 0.956 40 0 ACABRO CC(C)C[C@H]([NH3+])CC(N)=O 44250758 537848815 /nfs/dbraw/zinc/84/88/15/537848815.db2.gz IKMPZIJFHXCSKJ-LURJTMIESA-N 1 0 144.218 0.235 40 0 ACABRO CCc1n[nH]c(C[C@@H](C)[NH3+])n1 48630807 537855846 /nfs/dbraw/zinc/85/58/46/537855846.db2.gz GYUPEBQVBYVPEA-RXMQYKEDSA-N 1 0 154.217 0.257 40 0 ACABRO CCc1nnc([C@H]([NH3+])CC)[nH]1 48630810 537856301 /nfs/dbraw/zinc/85/63/01/537856301.db2.gz JEEGDTHCMXWLRV-RXMQYKEDSA-N 1 0 154.217 0.777 40 0 ACABRO CCc1nnc([C@@H]([NH3+])CC)[nH]1 48630811 537858015 /nfs/dbraw/zinc/85/80/15/537858015.db2.gz JEEGDTHCMXWLRV-YFKPBYRVSA-N 1 0 154.217 0.777 40 0 ACABRO CCc1n[nH]c(C[C@H](C)[NH3+])n1 48630808 537858663 /nfs/dbraw/zinc/85/86/63/537858663.db2.gz GYUPEBQVBYVPEA-YFKPBYRVSA-N 1 0 154.217 0.257 40 0 ACABRO CCc1nnc(C(C)(C)[NH3+])[nH]1 48630867 537860082 /nfs/dbraw/zinc/86/00/82/537860082.db2.gz XSTPRXPIRMMHEX-UHFFFAOYSA-N 1 0 154.217 0.561 40 0 ACABRO CC(C)C[C@@H]1C[NH2+]C[C@H]1O 76576073 537873836 /nfs/dbraw/zinc/87/38/36/537873836.db2.gz LVMLUILSLURKRC-HTQZYQBOSA-N 1 0 143.230 0.613 40 0 ACABRO FC(F)(F)N1CCC[NH2+]CC1 725262450 537928033 /nfs/dbraw/zinc/92/80/33/537928033.db2.gz DYMVMMYIRKOZRT-UHFFFAOYSA-N 1 0 168.162 0.802 40 0 ACABRO CCOC(=O)C1(C)C[NH2+]C1 104629908 537954110 /nfs/dbraw/zinc/95/41/10/537954110.db2.gz VAJSPSBSLYLXJD-UHFFFAOYSA-N 1 0 143.186 0.159 40 0 ACABRO CC(=O)C1(C)CC[NH2+]CC1 104615304 537954215 /nfs/dbraw/zinc/95/42/15/537954215.db2.gz XAPBEGNYJBUIGY-UHFFFAOYSA-N 1 0 141.214 0.965 40 0 ACABRO CO[C@H]1CC[NH2+]C[C@@H]1F 107272508 537957384 /nfs/dbraw/zinc/95/73/84/537957384.db2.gz NKLOYRQCMQNZOI-WDSKDSINSA-N 1 0 133.166 0.333 40 0 ACABRO CO[C@@H]1CC[NH2+]C[C@H]1F 107272512 537957827 /nfs/dbraw/zinc/95/78/27/537957827.db2.gz NKLOYRQCMQNZOI-PHDIDXHHSA-N 1 0 133.166 0.333 40 0 ACABRO CN(C)[C@@H]1CC[NH2+]C[C@H]1F 107272499 537958991 /nfs/dbraw/zinc/95/89/91/537958991.db2.gz ZEHOSWZYOYLIAL-RNFRBKRXSA-N 1 0 146.209 0.248 40 0 ACABRO CO[C@H]1CC[NH2+]C[C@H]1F 107272515 537959543 /nfs/dbraw/zinc/95/95/43/537959543.db2.gz NKLOYRQCMQNZOI-RITPCOANSA-N 1 0 133.166 0.333 40 0 ACABRO CN(C)[C@H]1CC[NH2+]C[C@H]1F 107272502 537959568 /nfs/dbraw/zinc/95/95/68/537959568.db2.gz ZEHOSWZYOYLIAL-RQJHMYQMSA-N 1 0 146.209 0.248 40 0 ACABRO COC(=O)[C@@]12C[NH2+]CC[C@@H]1C2 141008359 537993031 /nfs/dbraw/zinc/99/30/31/537993031.db2.gz JMMJRILZEANEKT-SVRRBLITSA-N 1 0 155.197 0.159 40 0 ACABRO COC(=O)[C@]12C[NH2+]CC[C@H]1C2 141007800 537993971 /nfs/dbraw/zinc/99/39/71/537993971.db2.gz JMMJRILZEANEKT-POYBYMJQSA-N 1 0 155.197 0.159 40 0 ACABRO CCCC[C@@H]1C[NH2+]C[C@H]1O 141235813 537995937 /nfs/dbraw/zinc/99/59/37/537995937.db2.gz UVWVUZCZKQAXTE-HTQZYQBOSA-N 1 0 143.230 0.757 40 0 ACABRO CCOC(=O)[C@@H]1C[C@H]1C[NH2+]C 147157819 538003913 /nfs/dbraw/zinc/00/39/13/538003913.db2.gz NGGMVIPSSCOBOS-NKWVEPMBSA-N 1 0 157.213 0.405 40 0 ACABRO CCOC(=O)[C@H]1C[C@H]1C[NH2+]C 147157987 538004582 /nfs/dbraw/zinc/00/45/82/538004582.db2.gz NGGMVIPSSCOBOS-BQBZGAKWSA-N 1 0 157.213 0.405 40 0 ACABRO CCOC(=O)[C@H]1C[C@@H]1C[NH2+]C 147157659 538004964 /nfs/dbraw/zinc/00/49/64/538004964.db2.gz NGGMVIPSSCOBOS-RQJHMYQMSA-N 1 0 157.213 0.405 40 0 ACABRO CCOC(=O)[C@@H]1C[C@@H]1C[NH2+]C 147157488 538005849 /nfs/dbraw/zinc/00/58/49/538005849.db2.gz NGGMVIPSSCOBOS-RNFRBKRXSA-N 1 0 157.213 0.405 40 0 ACABRO C[Si]1(C)C[C@H]([NH3+])[C@@H](O)C1 198084876 538182523 /nfs/dbraw/zinc/18/25/23/538182523.db2.gz MUXVIINOXPJFMP-WDSKDSINSA-N 1 0 145.278 0.397 40 0 ACABRO CCOc1cc(C[NH3+])nn1C 211498243 538187485 /nfs/dbraw/zinc/18/74/85/538187485.db2.gz IETCPCYBMZSYGP-UHFFFAOYSA-N 1 0 155.201 0.278 40 0 ACABRO CC(C)COc1cc(C[NH3+])nn1C 211502225 538188843 /nfs/dbraw/zinc/18/88/43/538188843.db2.gz RRMQZYFTMQDCDF-UHFFFAOYSA-N 1 0 183.255 0.914 40 0 ACABRO CCOC(=O)Cn1cc[nH+]c1N 216876229 538192369 /nfs/dbraw/zinc/19/23/69/538192369.db2.gz RAPGHNRGWPNANA-UHFFFAOYSA-N 1 0 169.184 0.028 40 0 ACABRO CCOC(=O)[C@@]12C[NH2+]CC[C@@H]1C2 218418160 538193550 /nfs/dbraw/zinc/19/35/50/538193550.db2.gz YBKIYPUZUSZZFL-APPZFPTMSA-N 1 0 169.224 0.549 40 0 ACABRO CCN(CC)[C@H]1C[NH2+]CC[C@@]1(C)O 300836889 538295507 /nfs/dbraw/zinc/29/55/07/538295507.db2.gz DMKKJQRJDJYTFA-VHSXEESVSA-N 1 0 186.299 0.441 40 0 ACABRO CCN(CC)[C@@H]1C[NH2+]CC[C@@]1(C)O 300836885 538296049 /nfs/dbraw/zinc/29/60/49/538296049.db2.gz DMKKJQRJDJYTFA-NXEZZACHSA-N 1 0 186.299 0.441 40 0 ACABRO CCN(CC)[C@H]1C[NH2+]CC[C@]1(C)O 300836887 538296117 /nfs/dbraw/zinc/29/61/17/538296117.db2.gz DMKKJQRJDJYTFA-UWVGGRQHSA-N 1 0 186.299 0.441 40 0 ACABRO CCN(CC)[C@@H]1C[NH2+]CC[C@]1(C)O 300836891 538296300 /nfs/dbraw/zinc/29/63/00/538296300.db2.gz DMKKJQRJDJYTFA-ZJUUUORDSA-N 1 0 186.299 0.441 40 0 ACABRO CCO[C@@H]1C[NH2+][C@@H]2CCCO[C@@H]21 306130133 538297172 /nfs/dbraw/zinc/29/71/72/538297172.db2.gz IXAYQDONFYFUEF-HLTSFMKQSA-N 1 0 171.240 0.542 40 0 ACABRO CN1C[C@@]2(CC[NH2+]C2)c2ncccc21 306131218 538297894 /nfs/dbraw/zinc/29/78/94/538297894.db2.gz JYTSOQVMDHPLTG-NSHDSACASA-N 1 0 189.262 0.763 40 0 ACABRO CN1C[C@]2(CC[NH2+]C2)c2ncccc21 306131217 538298025 /nfs/dbraw/zinc/29/80/25/538298025.db2.gz JYTSOQVMDHPLTG-LLVKDONJSA-N 1 0 189.262 0.763 40 0 ACABRO COCCOCC[NH2+]C1CSC1 388517293 538433281 /nfs/dbraw/zinc/43/32/81/538433281.db2.gz VANZCOPRKWJHAG-UHFFFAOYSA-N 1 0 191.296 0.354 40 0 ACABRO Cc1cc(-n2ccnc2)nc(NN)[nH+]1 87867014 541303388 /nfs/dbraw/zinc/30/33/88/541303388.db2.gz RNWXJXVKEFSOTO-UHFFFAOYSA-N 1 0 190.210 0.256 40 0 ACABRO CCOC(=O)[C@@H]1CC[C@@H](O)[C@H]([NH3+])C1 204558358 541315957 /nfs/dbraw/zinc/31/59/57/541315957.db2.gz PIJOTEIYZWNRBX-BWZBUEFSSA-N 1 0 187.239 0.038 40 0 ACABRO CC[C@H](CCO)[NH2+]C1CSC1 379194954 541337011 /nfs/dbraw/zinc/33/70/11/541337011.db2.gz WARDWQNYTSNLJD-SSDOTTSWSA-N 1 0 175.297 0.852 40 0 ACABRO CC[C@@H](CCO)[NH2+]C1CSC1 379194955 541337194 /nfs/dbraw/zinc/33/71/94/541337194.db2.gz WARDWQNYTSNLJD-ZETCQYMHSA-N 1 0 175.297 0.852 40 0 ACABRO COC(=O)NC[C@H]1C[C@H]([NH3+])C1 642872003 757280929 /nfs/dbraw/zinc/28/09/29/757280929.db2.gz QCDQFPSPZTYFCY-IZLXSQMJSA-N 1 0 158.201 0.080 40 0 ACABRO CC(=O)N1C2CCC1(C[NH3+])CC2 642877126 757282505 /nfs/dbraw/zinc/28/25/05/757282505.db2.gz GKENQKJEWGXRHI-UHFFFAOYSA-N 1 0 168.240 0.489 40 0 ACABRO C[N@@H+]1CC[C@H]2C[C@@]2(N)C1 250594947 572490302 /nfs/dbraw/zinc/49/03/02/572490302.db2.gz IKXGPPHDHKWSSZ-NKWVEPMBSA-N 1 0 126.203 0.039 40 0 ACABRO FC1(F)[C@H]2CC[NH2+][C@H]21 47845057 572619916 /nfs/dbraw/zinc/61/99/16/572619916.db2.gz ATRXMQFZLMJKEH-IUYQGCFVSA-N 1 0 119.114 0.613 40 0 ACABRO OC[C@H]1C[C@H](OC(F)(F)F)C[NH2+]1 91252408 572641333 /nfs/dbraw/zinc/64/13/33/572641333.db2.gz GHCDSGXJFALSBD-UHNVWZDZSA-N 1 0 185.145 0.246 40 0 ACABRO CCSC(=O)[C@H](C)[NH3+] 104561445 573011295 /nfs/dbraw/zinc/01/12/95/573011295.db2.gz FICQFYOAPJOCPK-BYPYZUCNSA-N 1 0 133.216 0.613 40 0 ACABRO C[C@H](F)N1CC[NH2+]CC1 104699683 573199163 /nfs/dbraw/zinc/19/91/63/573199163.db2.gz BCSPLDVUOGUOLP-ZCFIWIBFSA-N 1 0 132.182 0.207 40 0 ACABRO C[C@@H](F)N1CC[NH2+]CC1 104699688 573199341 /nfs/dbraw/zinc/19/93/41/573199341.db2.gz BCSPLDVUOGUOLP-LURJTMIESA-N 1 0 132.182 0.207 40 0 ACABRO COc1cc(C2C[NH2+]C2)ccn1 238354351 573337328 /nfs/dbraw/zinc/33/73/28/573337328.db2.gz RTSFFGTUPSCFOG-UHFFFAOYSA-N 1 0 164.208 0.777 40 0 ACABRO CCOC(=O)CC1([NH3+])CCC1 83126237 573416338 /nfs/dbraw/zinc/41/63/38/573416338.db2.gz GNTXGTVXRSBOFS-UHFFFAOYSA-N 1 0 157.213 0.821 40 0 ACABRO C1CC[NH+](C[C@@H]2COCCN2)CC1 83137863 573423191 /nfs/dbraw/zinc/42/31/91/573423191.db2.gz JHVLTSYHKSXYAL-SNVBAGLBSA-N 1 0 184.283 0.461 40 0 ACABRO CC(C)(F)CN1CC[NH2+]CC1 107257656 573451794 /nfs/dbraw/zinc/45/17/94/573451794.db2.gz NIXYLUMNSQCNCQ-UHFFFAOYSA-N 1 0 160.236 0.640 40 0 ACABRO C[C@H](O)[C@@H]([NH3+])c1ccco1 41166940 571978170 /nfs/dbraw/zinc/97/81/70/571978170.db2.gz XZPWGLRBIYTALR-CAHLUQPWSA-N 1 0 141.170 0.660 40 0 ACABRO COC(=O)[C@@H](C)[C@H]1CCC[NH2+]C1 107333083 573530501 /nfs/dbraw/zinc/53/05/01/573530501.db2.gz TTYJHBMVCJYYQI-YUMQZZPRSA-N 1 0 171.240 0.795 40 0 in-vitro ACABRO C[C@@]1(CF)CC[NH2+]1 257831008 573559560 /nfs/dbraw/zinc/55/95/60/573559560.db2.gz JWBBAVZREINZDR-YFKPBYRVSA-N 1 0 103.140 0.708 40 0 ACABRO CCc1ccc(NN)[nH+]c1 113756365 573028607 /nfs/dbraw/zinc/02/86/07/573028607.db2.gz JZZQJNHQUKYNHD-UHFFFAOYSA-N 1 0 137.186 0.930 40 0 ACABRO CC1(CCC[NH3+])N=N1 104587608 573038313 /nfs/dbraw/zinc/03/83/13/573038313.db2.gz NMWJNUYCZYGPMO-UHFFFAOYSA-N 1 0 113.164 0.907 40 0 ACABRO c1csc(N2C[C@@H]3C[NH2+]C[C@H]3C2)n1 88287403 573115210 /nfs/dbraw/zinc/11/52/10/573115210.db2.gz NHVKJXZNCUGPOF-YUMQZZPRSA-N 1 0 195.291 0.799 40 0 ACABRO C[N@@H+]1CC[C@H]([NH3+])CC1(C)C 104648451 573121453 /nfs/dbraw/zinc/12/14/53/573121453.db2.gz DQFBNRXNAGDFMN-ZETCQYMHSA-N 1 0 142.246 0.818 40 0 ACABRO CN(C)Cc1c[nH]cn1 104693010 573195916 /nfs/dbraw/zinc/19/59/16/573195916.db2.gz HPBONENNTKTILZ-UHFFFAOYSA-N 1 0 125.175 0.471 40 0 ACABRO CO[C@H]1C[NH2+]C(C)(C)C1 259051997 573250415 /nfs/dbraw/zinc/25/04/15/573250415.db2.gz AXOQOHRFQWDGOK-ZCFIWIBFSA-N 1 0 129.203 0.773 40 0 ACABRO CN1CC2(CCC[NH2+]2)C1 117010175 573311806 /nfs/dbraw/zinc/31/18/06/573311806.db2.gz YXOXXNWKGSCEMM-UHFFFAOYSA-N 1 0 126.203 0.054 40 0 ACABRO C[C@H]([NH3+])C1CC(O)C1 142612280 573460806 /nfs/dbraw/zinc/46/08/06/573460806.db2.gz KIWGUWLRIOXKNH-KXGSVCODSA-N 1 0 115.176 0.105 40 0 ACABRO C[C@H]([NH3+])c1ccn2cnnc2c1 107315388 573505555 /nfs/dbraw/zinc/50/55/55/573505555.db2.gz PCRBEAIKXQKVOV-LURJTMIESA-N 1 0 162.196 0.749 40 0 ACABRO C[C@@H]([NH3+])c1cccn2cnnc12 107315298 573504891 /nfs/dbraw/zinc/50/48/91/573504891.db2.gz FEKLXONBZFVJMZ-ZCFIWIBFSA-N 1 0 162.196 0.749 40 0 ACABRO COC1(C[NH3+])CC1 107323469 573508438 /nfs/dbraw/zinc/50/84/38/573508438.db2.gz FHZDVWVTFMUBNC-UHFFFAOYSA-N 1 0 101.149 0.124 40 0 ACABRO COC(=O)[C@@]1(C)CC[C@H]([NH3+])C1 107455892 573614445 /nfs/dbraw/zinc/61/44/45/573614445.db2.gz DYXKGUVHXWEDTR-XPUUQOCRSA-N 1 0 157.213 0.677 40 0 ACABRO COC(=O)[C@@]1(C)CC[C@@H]([NH3+])C1 107455896 573616722 /nfs/dbraw/zinc/61/67/22/573616722.db2.gz DYXKGUVHXWEDTR-SVRRBLITSA-N 1 0 157.213 0.677 40 0 ACABRO COC(=O)C[C@H]1C[NH+]2CCC1CC2 107977688 573678938 /nfs/dbraw/zinc/67/89/38/573678938.db2.gz BKODRUGPWSHWSW-VIFPVBQESA-N 1 0 183.251 0.891 40 0 ACABRO O=C1C[NH2+]C2(CCCC2)CN1 108282736 573719174 /nfs/dbraw/zinc/71/91/74/573719174.db2.gz FAUBISAFFNZXQD-UHFFFAOYSA-N 1 0 154.213 0.019 40 0 ACABRO Cc1cc(=O)[nH]c([C@@H]2C[NH2+]CCO2)n1 238495952 573723466 /nfs/dbraw/zinc/72/34/66/573723466.db2.gz WBKHIFQPUMCJCU-ZETCQYMHSA-N 1 0 195.222 0.152 40 0 ACABRO Cc1cc(=O)[nH]c([C@H]2C[NH2+]CCO2)n1 238496046 573724104 /nfs/dbraw/zinc/72/41/04/573724104.db2.gz WBKHIFQPUMCJCU-SSDOTTSWSA-N 1 0 195.222 0.152 40 0 ACABRO CC(C)COC(=O)NC1C[NH2+]C1 85256210 573810148 /nfs/dbraw/zinc/81/01/48/573810148.db2.gz MOFZDCHTWZSRNT-UHFFFAOYSA-N 1 0 172.228 0.340 40 0 ACABRO COC(=O)[C@@H]1CCC[C@H]1C[NH3+] 84305669 573819520 /nfs/dbraw/zinc/81/95/20/573819520.db2.gz YIGIXTPUHJVGNC-NKWVEPMBSA-N 1 0 157.213 0.534 40 0 ACABRO CC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1[C@H]2[NH3+] 101344192 573857403 /nfs/dbraw/zinc/85/74/03/573857403.db2.gz MVDURHAWUZLLLY-FXQIFTODSA-N 1 0 198.266 0.953 40 0 ACABRO CC(C)COC(=O)C1C[NH2+]C1 84407453 573872798 /nfs/dbraw/zinc/87/27/98/573872798.db2.gz QIVJTLWAIQEEFL-UHFFFAOYSA-N 1 0 157.213 0.405 40 0 ACABRO C[C@@H](OCc1ccccc1)[C@@H]([NH3+])CO 98044055 573930682 /nfs/dbraw/zinc/93/06/82/573930682.db2.gz GFXVOWGFPSJLNW-KOLCDFICSA-N 1 0 195.262 0.911 40 0 ACABRO O[C@@H]1CC[C@H]2[NH2+]CCC[C@H]12 258461999 573954740 /nfs/dbraw/zinc/95/47/40/573954740.db2.gz HEJSDYJCYOKLLW-XLPZGREQSA-N 1 0 141.214 0.509 40 0 ACABRO O[C@@H]1CC[C@@H]2[NH2+]CCC[C@@H]21 258461997 573955045 /nfs/dbraw/zinc/95/50/45/573955045.db2.gz HEJSDYJCYOKLLW-BIIVOSGPSA-N 1 0 141.214 0.509 40 0 ACABRO CC[C@@H]([NH3+])c1c[nH]cn1 104401656 573977835 /nfs/dbraw/zinc/97/78/35/573977835.db2.gz OEPOFONZJQGAQF-RXMQYKEDSA-N 1 0 125.175 0.820 40 0 ACABRO COC(=O)[C@@H]1CC[NH2+]C2(CC2)C1 258465375 573990417 /nfs/dbraw/zinc/99/04/17/573990417.db2.gz HRRINSZEBGFYHE-SSDOTTSWSA-N 1 0 169.224 0.692 40 0 ACABRO CC(C)OC(=O)NC1C[NH2+]C1 85256215 574021422 /nfs/dbraw/zinc/02/14/22/574021422.db2.gz ZIGWUQCEXUFSTK-UHFFFAOYSA-N 1 0 158.201 0.093 40 0 ACABRO O=C1CC[C@@H]2C[NH2+]C[C@@H]2C1 18505534 1169058241 /nfs/dbraw/zinc/05/82/41/1169058241.db2.gz SIJLFJVYRRRWLS-RQJHMYQMSA-N 1 0 139.198 0.575 40 0 ACABRO O=C1CC[C@@H]2C[NH2+]C[C@H]2C1 18505538 1169058257 /nfs/dbraw/zinc/05/82/57/1169058257.db2.gz SIJLFJVYRRRWLS-RNFRBKRXSA-N 1 0 139.198 0.575 40 0 ACABRO O=C1CC[C@H]2C[NH2+]C[C@H]2C1 18505540 1169058814 /nfs/dbraw/zinc/05/88/14/1169058814.db2.gz SIJLFJVYRRRWLS-NKWVEPMBSA-N 1 0 139.198 0.575 40 0 ACABRO O=C1CC[C@H]2C[NH2+]C[C@@H]2C1 18505536 1169059288 /nfs/dbraw/zinc/05/92/88/1169059288.db2.gz SIJLFJVYRRRWLS-BQBZGAKWSA-N 1 0 139.198 0.575 40 0 ACABRO CC(=O)N(C)CCSC(N)=[NH2+] 33676144 1169065185 /nfs/dbraw/zinc/06/51/85/1169065185.db2.gz PZNWVBGIHYSKQI-UHFFFAOYSA-N 1 0 175.257 0.091 40 0 ACABRO CN(C)C(=O)c1ccccc1C[NH3+] 40539258 1169089122 /nfs/dbraw/zinc/08/91/22/1169089122.db2.gz SZWAJLYWVRXEMN-UHFFFAOYSA-N 1 0 178.235 0.847 40 0 ACABRO CN1C2CC3CC1CC(C2)[NH2+]3 60137516 1169099861 /nfs/dbraw/zinc/09/98/61/1169099861.db2.gz LUQRPHRPONSIJV-UHFFFAOYSA-N 1 0 152.241 0.583 40 0 ACABRO CO[C@H]1CC[N@H+](C)C1 80021924 1169104780 /nfs/dbraw/zinc/10/47/80/1169104780.db2.gz HGVMMXPFXSHEKH-LURJTMIESA-N 1 0 115.176 0.337 40 0 ACABRO CC1(NC2CC2)C[NH2+]C1 80602348 1169106584 /nfs/dbraw/zinc/10/65/84/1169106584.db2.gz QWZGBZNTIUPYQV-UHFFFAOYSA-N 1 0 126.203 0.100 40 0 ACABRO Cc1cc([C@H](C)[NH3+])ncn1 82410772 1169108753 /nfs/dbraw/zinc/10/87/53/1169108753.db2.gz JGCPUWGWTIOKGM-LURJTMIESA-N 1 0 137.186 0.805 40 0 ACABRO Cc1cc([C@@H](C)[NH3+])ncn1 82410771 1169110212 /nfs/dbraw/zinc/11/02/12/1169110212.db2.gz JGCPUWGWTIOKGM-ZCFIWIBFSA-N 1 0 137.186 0.805 40 0 ACABRO CN1CC[C@@]2(CCC[NH2+]2)C1 82410154 1169110991 /nfs/dbraw/zinc/11/09/91/1169110991.db2.gz VPEKVGLYMNBOLA-QMMMGPOBSA-N 1 0 140.230 0.444 40 0 ACABRO [NH3+][C@H]1CC[C@]2(CNC(=O)C2)C1 84328728 1169116034 /nfs/dbraw/zinc/11/60/34/1169116034.db2.gz XUCBMCRXSKDETF-XPUUQOCRSA-N 1 0 154.213 0.004 40 0 ACABRO [NH3+][C@@H]1CC[C@@]2(CNC(=O)C2)C1 84328723 1169116141 /nfs/dbraw/zinc/11/61/41/1169116141.db2.gz XUCBMCRXSKDETF-HTRCEHHLSA-N 1 0 154.213 0.004 40 0 ACABRO [NH3+][C@H]1CC[C@@]2(CNC(=O)C2)C1 84328726 1169117401 /nfs/dbraw/zinc/11/74/01/1169117401.db2.gz XUCBMCRXSKDETF-POYBYMJQSA-N 1 0 154.213 0.004 40 0 ACABRO [NH3+][C@@H]1CC[C@]2(CNC(=O)C2)C1 84328724 1169117989 /nfs/dbraw/zinc/11/79/89/1169117989.db2.gz XUCBMCRXSKDETF-SVRRBLITSA-N 1 0 154.213 0.004 40 0 ACABRO C1CC1N1C[C@@H]2C[C@H]1C[NH2+]2 95628606 1169130078 /nfs/dbraw/zinc/13/00/78/1169130078.db2.gz GCEGIYRHAFVCGW-XPUUQOCRSA-N 1 0 138.214 0.195 40 0 ACABRO C[S@](=O)(=S)OCCCCC[NH3+] 98087629 1169132815 /nfs/dbraw/zinc/13/28/15/1169132815.db2.gz DZJITDUXOFBZBP-LLVKDONJSA-N 1 0 197.325 0.423 40 0 ACABRO C[C@H]([NH3+])c1ncccc1N 104668441 1169139782 /nfs/dbraw/zinc/13/97/82/1169139782.db2.gz JRBZAPCQLIYXQP-YFKPBYRVSA-N 1 0 137.186 0.684 40 0 in-vitro ACABRO C[C@@H]([NH3+])c1ncccc1N 104668444 1169139831 /nfs/dbraw/zinc/13/98/31/1169139831.db2.gz JRBZAPCQLIYXQP-RXMQYKEDSA-N 1 0 137.186 0.684 40 0 in-vitro ACABRO COC[C@H]1C[C@@H]([NH3+])C1 104675177 1169139898 /nfs/dbraw/zinc/13/98/98/1169139898.db2.gz ODSCCLNDZCWOMZ-IZLXSQMJSA-N 1 0 115.176 0.370 40 0 ACABRO C[NH2+][C@H]1CC[C@H](CO)CC1 113428344 1169150308 /nfs/dbraw/zinc/15/03/08/1169150308.db2.gz KSQLUMZKNADAFH-OCAPTIKFSA-N 1 0 143.230 0.757 40 0 ACABRO C[NH2+][C@H]1CC[C@H](C(=O)OC)CC1 116933757 1169160286 /nfs/dbraw/zinc/16/02/86/1169160286.db2.gz ZQZNJXVBPZPFNL-OCAPTIKFSA-N 1 0 171.240 0.938 40 0 ACABRO Nc1ncccc1N1CC[NH2+]CC1 122788690 1169164451 /nfs/dbraw/zinc/16/44/51/1169164451.db2.gz LTEBKKFVDRXZHW-UHFFFAOYSA-N 1 0 178.239 0.073 40 0 ACABRO CCS(=O)(=O)[C@@H]1CCC[NH2+]C1 199558125 673972670 /nfs/dbraw/zinc/97/26/70/673972670.db2.gz WHUBOZFPOYDNFU-SSDOTTSWSA-N 1 0 177.269 0.173 40 0 ACABRO CCS(=O)(=O)[C@H]1CCC[NH2+]C1 199558140 673972581 /nfs/dbraw/zinc/97/25/81/673972581.db2.gz WHUBOZFPOYDNFU-ZETCQYMHSA-N 1 0 177.269 0.173 40 0 ACABRO CCNC(=O)N[C@]12CCC[C@H]1C[NH2+]C2 711356238 673999484 /nfs/dbraw/zinc/99/94/84/673999484.db2.gz FXWWMOOCGOJDCS-WPRPVWTQSA-N 1 0 197.282 0.448 40 0 ACABRO C=C[C@@H]1COC(C)(C)[NH2+]1 144167359 1169218109 /nfs/dbraw/zinc/21/81/09/1169218109.db2.gz QSZLXMIXBDOUGF-ZCFIWIBFSA-N 1 0 127.187 0.897 40 0 ACABRO CO[C@H]1CC[C@H]1C[NH3+] 146348527 1169231362 /nfs/dbraw/zinc/23/13/62/1169231362.db2.gz WPSNXSHPRYDAHQ-WDSKDSINSA-N 1 0 115.176 0.370 40 0 ACABRO CO[C@@H]1CC[C@@H]1C[NH3+] 146347929 1169231413 /nfs/dbraw/zinc/23/14/13/1169231413.db2.gz WPSNXSHPRYDAHQ-PHDIDXHHSA-N 1 0 115.176 0.370 40 0 ACABRO CO[C@@H]1CC[C@H]1C[NH3+] 146348347 1169231427 /nfs/dbraw/zinc/23/14/27/1169231427.db2.gz WPSNXSHPRYDAHQ-NTSWFWBYSA-N 1 0 115.176 0.370 40 0 ACABRO CO[C@H]1CC[C@@H]1C[NH3+] 146348149 1169231770 /nfs/dbraw/zinc/23/17/70/1169231770.db2.gz WPSNXSHPRYDAHQ-RITPCOANSA-N 1 0 115.176 0.370 40 0 ACABRO C[N@@H+]1CC2CCC1(CO)CC2 167613007 1169286963 /nfs/dbraw/zinc/28/69/63/1169286963.db2.gz WAAHHNOAOQITJY-UHFFFAOYSA-N 1 0 155.241 0.853 40 0 ACABRO OC[C@H]1[NH2+]CCO[C@H]1c1ccccc1 206041373 1169317953 /nfs/dbraw/zinc/31/79/53/1169317953.db2.gz GZHZUQWMNICNJP-MNOVXSKESA-N 1 0 193.246 0.708 40 0 ACABRO C[N@@H+]1CCC[C@@H]1COc1ncccn1 210782973 1169324402 /nfs/dbraw/zinc/32/44/02/1169324402.db2.gz SDJJZYWBIJGJHA-SECBINFHSA-N 1 0 193.250 0.950 40 0 ACABRO [NH3+][C@@H]1CC[NH2+]C[C@H]1C(F)(F)F 211400985 1169325367 /nfs/dbraw/zinc/32/53/67/1169325367.db2.gz GBIFNTCMJZGUTC-RFZPGFLSSA-N 1 0 168.162 0.486 40 0 ACABRO [NH3+][C@H]1CC[NH2+]C[C@H]1C(F)(F)F 211401120 1169325944 /nfs/dbraw/zinc/32/59/44/1169325944.db2.gz GBIFNTCMJZGUTC-UHNVWZDZSA-N 1 0 168.162 0.486 40 0 ACABRO [NH3+][C@@H]1CC[NH2+]C[C@@H]1C(F)(F)F 211400910 1169327155 /nfs/dbraw/zinc/32/71/55/1169327155.db2.gz GBIFNTCMJZGUTC-CRCLSJGQSA-N 1 0 168.162 0.486 40 0 ACABRO CC(=O)N1CCCC2(CC[NH2+]CC2)C1 211340098 1169327319 /nfs/dbraw/zinc/32/73/19/1169327319.db2.gz LMIQQCXCHGNFHF-UHFFFAOYSA-N 1 0 196.294 0.999 40 0 ACABRO C[C@H](F)C1C[NH2+]C1 211588607 1169328598 /nfs/dbraw/zinc/32/85/98/1169328598.db2.gz WRZWJJCBGOYDEV-BYPYZUCNSA-N 1 0 103.140 0.564 40 0 ACABRO [NH3+][C@H]1CC[NH2+]C[C@@H]1C(F)(F)F 211401061 1169329249 /nfs/dbraw/zinc/32/92/49/1169329249.db2.gz GBIFNTCMJZGUTC-WHFBIAKZSA-N 1 0 168.162 0.486 40 0 ACABRO COC(=O)C1(F)CCC([NH3+])CC1 211924250 1169329769 /nfs/dbraw/zinc/32/97/69/1169329769.db2.gz DCIGCGTYPGIYRC-UHFFFAOYSA-N 1 0 175.203 0.769 40 0 ACABRO COC1CC([C@H](C)[NH3+])C1 212611755 1169332819 /nfs/dbraw/zinc/33/28/19/1169332819.db2.gz DKFOIRPDCCFCSK-VTSJMVTISA-N 1 0 129.203 0.759 40 0 ACABRO COC(=O)[C@H]1C[Si](C)(C)C[NH2+]1 217669032 1169338579 /nfs/dbraw/zinc/33/85/79/1169338579.db2.gz FAFJMQACUKUSRM-ZCFIWIBFSA-N 1 0 173.288 0.379 40 0 ACABRO CCOC12CC([NH3+])(C1)C2 219711242 1169344641 /nfs/dbraw/zinc/34/46/41/1169344641.db2.gz GPYNEHHTAXYDKD-UHFFFAOYSA-N 1 0 127.187 0.657 40 0 ACABRO CC(C)[C@@H]1OC[C@@H]1[NH3+] 221550907 1169354903 /nfs/dbraw/zinc/35/49/03/1169354903.db2.gz XLWOTGBMPXQMNS-WDSKDSINSA-N 1 0 115.176 0.369 40 0 ACABRO CC(C)[C@H]1OC[C@@H]1[NH3+] 221550851 1169355445 /nfs/dbraw/zinc/35/54/45/1169355445.db2.gz XLWOTGBMPXQMNS-NTSWFWBYSA-N 1 0 115.176 0.369 40 0 ACABRO CC(C)[C@H]1OC[C@H]1[NH3+] 221550740 1169355477 /nfs/dbraw/zinc/35/54/77/1169355477.db2.gz XLWOTGBMPXQMNS-PHDIDXHHSA-N 1 0 115.176 0.369 40 0 ACABRO CC(C)[C@@H]1OC[C@H]1[NH3+] 221550798 1169355889 /nfs/dbraw/zinc/35/58/89/1169355889.db2.gz XLWOTGBMPXQMNS-RITPCOANSA-N 1 0 115.176 0.369 40 0 ACABRO [NH3+]CC1(F)CCC2(CC1)OCCO2 238613630 1169422945 /nfs/dbraw/zinc/42/29/45/1169422945.db2.gz UNDZKZXRLMRDCG-UHFFFAOYSA-N 1 0 189.230 0.971 40 0 ACABRO CN1CC[C@@H]2[NH2+]CCC[C@H]21 250582313 1169426569 /nfs/dbraw/zinc/42/65/69/1169426569.db2.gz GESUDRQFGPKYSI-JGVFFNPUSA-N 1 0 140.230 0.443 40 0 ACABRO CN1CC[C@H]2[NH2+]CCC[C@H]21 250582307 1169426660 /nfs/dbraw/zinc/42/66/60/1169426660.db2.gz GESUDRQFGPKYSI-HTQZYQBOSA-N 1 0 140.230 0.443 40 0 ACABRO C[C@@H]1[NH2+]C[C@@H]1F 307065739 1169498901 /nfs/dbraw/zinc/49/89/01/1169498901.db2.gz UXEHOOOMCCXWNZ-IMJSIDKUSA-N 1 0 89.113 0.316 40 0 ACABRO C[C@H]1[NH2+]C[C@@H]1F 307065738 1169499173 /nfs/dbraw/zinc/49/91/73/1169499173.db2.gz UXEHOOOMCCXWNZ-DMTCNVIQSA-N 1 0 89.113 0.316 40 0 ACABRO C[C@H]1[NH2+]C[C@H]1F 307065741 1169499677 /nfs/dbraw/zinc/49/96/77/1169499677.db2.gz UXEHOOOMCCXWNZ-QWWZWVQMSA-N 1 0 89.113 0.316 40 0 ACABRO C[C@@H]1[NH2+]C[C@H]1F 307065740 1169499735 /nfs/dbraw/zinc/49/97/35/1169499735.db2.gz UXEHOOOMCCXWNZ-IUYQGCFVSA-N 1 0 89.113 0.316 40 0 ACABRO OCCCOCC[NH2+]C1CSC1 379331046 1169571243 /nfs/dbraw/zinc/57/12/43/1169571243.db2.gz ZLZWCFDWGZSMNH-UHFFFAOYSA-N 1 0 191.296 0.090 40 0 ACABRO COC(=O)CC12CC(C[NH3+])(C1)C2 396781769 1169660001 /nfs/dbraw/zinc/66/00/01/1169660001.db2.gz YMSYVEGZXXFXDN-UHFFFAOYSA-N 1 0 169.224 0.679 40 0 ACABRO Cc1cccc(O[C@H]2COC[C@@H]2[NH3+])n1 585654332 1169688974 /nfs/dbraw/zinc/68/89/74/1169688974.db2.gz HBPALLJOKYUMHL-IUCAKERBSA-N 1 0 194.234 0.495 40 0 ACABRO Cc1cccc(O[C@@H]2COC[C@H]2[NH3+])n1 585654335 1169689013 /nfs/dbraw/zinc/68/90/13/1169689013.db2.gz HBPALLJOKYUMHL-RKDXNWHRSA-N 1 0 194.234 0.495 40 0 ACABRO Cc1nsc(O[C@@H]2CC[N@@H+](C)C2)n1 585651130 1169689104 /nfs/dbraw/zinc/68/91/04/1169689104.db2.gz ANMKFFPMIOTCOY-SSDOTTSWSA-N 1 0 199.279 0.929 40 0 ACABRO CCOC(=O)CC12CC([NH3+])(C1)C2 585669976 1169689221 /nfs/dbraw/zinc/68/92/21/1169689221.db2.gz IWRCYIZJJPMELZ-UHFFFAOYSA-N 1 0 169.224 0.821 40 0 ACABRO Cc1cccc(O[C@@H]2COC[C@@H]2[NH3+])n1 585654329 1169689353 /nfs/dbraw/zinc/68/93/53/1169689353.db2.gz HBPALLJOKYUMHL-DTWKUNHWSA-N 1 0 194.234 0.495 40 0 ACABRO Cc1cccc(O[C@H]2COC[C@H]2[NH3+])n1 585654327 1169689407 /nfs/dbraw/zinc/68/94/07/1169689407.db2.gz HBPALLJOKYUMHL-BDAKNGLRSA-N 1 0 194.234 0.495 40 0 ACABRO [NH3+]C12CCC(CC1)OC2 585669999 1169689512 /nfs/dbraw/zinc/68/95/12/1169689512.db2.gz RMGNOCMBJZNUHH-UHFFFAOYSA-N 1 0 127.187 0.657 40 0 ACABRO COC(=O)CC12CC([NH3+])(C1)C2 585669965 1169689636 /nfs/dbraw/zinc/68/96/36/1169689636.db2.gz FZMWNRAQEXINJP-UHFFFAOYSA-N 1 0 155.197 0.431 40 0 ACABRO Cc1nsc(O[C@H]2CC[N@@H+](C)C2)n1 585651132 1169689679 /nfs/dbraw/zinc/68/96/79/1169689679.db2.gz ANMKFFPMIOTCOY-ZETCQYMHSA-N 1 0 199.279 0.929 40 0 ACABRO CC1(C)[C@@H]([NH3+])C2CCN1CC2 606303203 1169694235 /nfs/dbraw/zinc/69/42/35/1169694235.db2.gz NYVYKDKLJTYRFP-QMMMGPOBSA-N 1 0 154.257 0.818 40 0 ACABRO OC1CC2(CCC[NH2+]C2)C1 606302268 1169694553 /nfs/dbraw/zinc/69/45/53/1169694553.db2.gz AKIWBWBDLCBUHP-UHFFFAOYSA-N 1 0 141.214 0.511 40 0 ACABRO [NH3+]C12C3C4C1C1C2C3C41C(F)(F)F 606301675 1169694655 /nfs/dbraw/zinc/69/46/55/1169694655.db2.gz VOPAOTFGXAIWSB-UHFFFAOYSA-N 1 0 187.164 0.998 40 0 ACABRO [NH3+][C@H]1C[C@@H](CF)C1 606301348 1169694823 /nfs/dbraw/zinc/69/48/23/1169694823.db2.gz JTADMUVGLNJBPY-SYDPRGILSA-N 1 0 103.140 0.693 40 0 ACABRO CC1(C)[C@H]([NH3+])C2CCN1CC2 606303201 1169695125 /nfs/dbraw/zinc/69/51/25/1169695125.db2.gz NYVYKDKLJTYRFP-MRVPVSSYSA-N 1 0 154.257 0.818 40 0 ACABRO NC(=[NH2+])C12CC(C1)C2 606301663 1169695150 /nfs/dbraw/zinc/69/51/50/1169695150.db2.gz UREYFWPBQWECPU-UHFFFAOYSA-N 1 0 110.160 0.722 40 0 ACABRO [NH3+][C@H]1C[C@@H](C(F)F)C1 606301453 1169695241 /nfs/dbraw/zinc/69/52/41/1169695241.db2.gz VJFAMWLVDBNHLQ-ZXZARUISSA-N 1 0 121.130 0.989 40 0 ACABRO C[NH2+][C@H]1C[C@H](C(=O)OC)C1 606303090 1169695248 /nfs/dbraw/zinc/69/52/48/1169695248.db2.gz CWZJMWXUQISDJG-IZLXSQMJSA-N 1 0 143.186 0.157 40 0 ACABRO c1cnc(CNC2CC[NH2+]CC2)nc1 702388907 1169705022 /nfs/dbraw/zinc/70/50/22/1169705022.db2.gz UGEKYXFHTBQOOQ-UHFFFAOYSA-N 1 0 192.266 0.318 40 0 ACABRO CCOC(=O)[C@]12C[NH2+]CC[C@H]1C2 218417940 566279675 /nfs/dbraw/zinc/27/96/75/566279675.db2.gz YBKIYPUZUSZZFL-IONNQARKSA-N 1 0 169.224 0.549 40 0 ACABRO [NH3+]Cc1ncnc2cnccc12 238613096 566283700 /nfs/dbraw/zinc/28/37/00/566283700.db2.gz YXZHFMBTHDYWOB-UHFFFAOYSA-N 1 0 160.180 0.484 40 0 ACABRO CCn1cc(C)c(=O)c(C)c1C[NH3+] 1267971630 1170153052 /nfs/dbraw/zinc/15/30/52/1170153052.db2.gz LLSFGXCJWAJNRK-UHFFFAOYSA-N 1 0 180.251 0.944 40 0 ACABRO Nc1nccc2c1CC[C@H]2[NH3+] 1542984495 1170648645 /nfs/dbraw/zinc/64/86/45/1170648645.db2.gz WQQDXDGGJBEHPA-SSDOTTSWSA-N 1 0 149.197 0.610 40 0 ACABRO Nc1nccc2c1CC[C@@H]2[NH3+] 1542984489 1170649488 /nfs/dbraw/zinc/64/94/88/1170649488.db2.gz WQQDXDGGJBEHPA-ZETCQYMHSA-N 1 0 149.197 0.610 40 0 ACABRO [NH3+][C@H]1CCC[C@@]2(CC=CCOC2)[C@@H]1O 1547139817 1170650391 /nfs/dbraw/zinc/65/03/91/1170650391.db2.gz MOBYQEJCYHFBBF-HBNTYKKESA-N 1 0 197.278 0.821 40 0 ACABRO CC1C[NH2+]CCO1 1560406050 1170661430 /nfs/dbraw/zinc/66/14/30/1170661430.db2.gz FECRZRYNFORILF-UHFFFAOYSA-N 1 0 100.141 0.158 40 0 ACABRO [NH3+]C1C=C[C@H](CO)C1 1560407538 1170661478 /nfs/dbraw/zinc/66/14/78/1170661478.db2.gz PTZVBAIRVYWLTP-YFKPBYRVSA-N 1 0 112.152 0.045 40 0 ACABRO CC1(C)C2C[NH2+]C[C@H]21 1560411752 1170661700 /nfs/dbraw/zinc/66/17/00/1170661700.db2.gz REQMJQMWOPOYKP-RXMQYKEDSA-N 1 0 110.180 0.820 40 0 ACABRO [NH3+]C1C=C[C@@H](CO)C1 1560407537 1170661782 /nfs/dbraw/zinc/66/17/82/1170661782.db2.gz PTZVBAIRVYWLTP-RXMQYKEDSA-N 1 0 112.152 0.045 40 0 ACABRO [NH3+]C1c2ccccc2C[C@@H]1O 1560410131 1170661845 /nfs/dbraw/zinc/66/18/45/1170661845.db2.gz XKGOFCMKRVDNHT-QMMMGPOBSA-N 1 0 148.185 0.442 40 0 ACABRO O=C1C[NH2+]C(c2ccccc2)CO1 1560403709 1170662026 /nfs/dbraw/zinc/66/20/26/1170662026.db2.gz CPXNOKIQMAMILW-UHFFFAOYSA-N 1 0 176.195 0.713 40 0 ACABRO CC([NH3+])C1CC1 1560406236 1170662043 /nfs/dbraw/zinc/66/20/43/1170662043.db2.gz OYZLRKDQWKCWJZ-UHFFFAOYSA-N 1 0 84.142 0.907 40 0 ACABRO CC1C[NH2+]C[C@H](C)O1 1560408811 1170662636 /nfs/dbraw/zinc/66/26/36/1170662636.db2.gz NUHSACKVJGWUBR-YFKPBYRVSA-N 1 0 114.168 0.547 40 0 ACABRO [NH3+]C1C[C@@H]1F 1560408810 1170662766 /nfs/dbraw/zinc/66/27/66/1170662766.db2.gz NSCWTEFMIIKHRZ-REOHCLBHSA-N 1 0 74.078 0.219 40 0 ACABRO CN1C(=O)C[NH2+]C1C(C)(C)C 1560406157 1170662963 /nfs/dbraw/zinc/66/29/63/1170662963.db2.gz ARSGCBDCASMUAB-UHFFFAOYSA-N 1 0 155.221 0.584 40 0 ACABRO CCC[C@H]([NH3+])C(O)C(=O)NC1CC1 1560410054 1170663143 /nfs/dbraw/zinc/66/31/43/1170663143.db2.gz ZBPQEKDPMITFPV-ZETCQYMHSA-N 1 0 185.247 0.297 40 0 ACABRO [NH3+]C1CCCCNC1 1560407619 1170663201 /nfs/dbraw/zinc/66/32/01/1170663201.db2.gz UQPXZANMKVLQDV-UHFFFAOYSA-N 1 0 113.184 0.251 40 0 ACABRO COC(=O)CC[NH2+]CC1(C)COC1 70616968 571688266 /nfs/dbraw/zinc/68/82/66/571688266.db2.gz FMZIAJMRTPPJSO-UHFFFAOYSA-N 1 0 187.239 0.176 40 0 ACABRO CN(C)c1cc[n+](C)cc1 335001 571693883 /nfs/dbraw/zinc/69/38/83/571693883.db2.gz GJVSYYDNVIVXCK-UHFFFAOYSA-N 1 0 137.206 0.577 40 0 ACABRO CCOC(=O)c1c(C)noc1CC[NH3+] 66346286 571747330 /nfs/dbraw/zinc/74/73/30/571747330.db2.gz ACOFZJALLSSBAN-UHFFFAOYSA-N 1 0 198.222 0.661 40 0 ACABRO O[C@@H]1CC[C@H]2[NH2+]CCC[C@@H]12 25874604 571756743 /nfs/dbraw/zinc/75/67/43/571756743.db2.gz HEJSDYJCYOKLLW-BWZBUEFSSA-N 1 0 141.214 0.509 40 0 ACABRO CN1CC[C@@H]2[NH2+]CCC[C@@H]21 25877082 571758397 /nfs/dbraw/zinc/75/83/97/571758397.db2.gz GESUDRQFGPKYSI-YUMQZZPRSA-N 1 0 140.230 0.443 40 0 ACABRO OC[C@@H]1[NH2+]CCO[C@@H]1c1ccccc1 206041310 571763104 /nfs/dbraw/zinc/76/31/04/571763104.db2.gz GZHZUQWMNICNJP-WDEREUQCSA-N 1 0 193.246 0.708 40 0 ACABRO OC[C@@H]1[NH2+]CCO[C@H]1c1ccccc1 206041332 571763828 /nfs/dbraw/zinc/76/38/28/571763828.db2.gz GZHZUQWMNICNJP-QWRGUYRKSA-N 1 0 193.246 0.708 40 0 ACABRO OC[C@H]1[NH2+]CCO[C@@H]1c1ccccc1 206041352 571764516 /nfs/dbraw/zinc/76/45/16/571764516.db2.gz GZHZUQWMNICNJP-GHMZBOCLSA-N 1 0 193.246 0.708 40 0 ACABRO CN(C(=O)C1CC1)[C@@H]1CCC[NH2+]C1 37470152 571779427 /nfs/dbraw/zinc/77/94/27/571779427.db2.gz VWJUCCKIOUMWPX-SECBINFHSA-N 1 0 182.267 0.607 40 0 ACABRO CN(C(=O)C1CCC1)[C@@H]1CCC[NH2+]C1 37470132 571779781 /nfs/dbraw/zinc/77/97/81/571779781.db2.gz JMUCRRXMAZROEK-SNVBAGLBSA-N 1 0 196.294 0.997 40 0 ACABRO CN(C(=O)C1CCC1)[C@H]1CCC[NH2+]C1 37470133 571779841 /nfs/dbraw/zinc/77/98/41/571779841.db2.gz JMUCRRXMAZROEK-JTQLQIEISA-N 1 0 196.294 0.997 40 0 ACABRO C[N@@H+]1CCC=C(CO)C1 1664559 571780675 /nfs/dbraw/zinc/78/06/75/571780675.db2.gz ISIGSQGZRKTPNB-UHFFFAOYSA-N 1 0 127.187 0.241 40 0 ACABRO [NH3+][C@H]1CC[C@H]2CCC[N@@H+]2C1 116878220 571796915 /nfs/dbraw/zinc/79/69/15/571796915.db2.gz DPBJLNMVJTYHJR-JGVFFNPUSA-N 1 0 140.230 0.572 40 0 ACABRO [NH3+][C@@H]1CC[C@H]2CCC[N@@H+]2C1 116878219 571798049 /nfs/dbraw/zinc/79/80/49/571798049.db2.gz DPBJLNMVJTYHJR-HTQZYQBOSA-N 1 0 140.230 0.572 40 0 ACABRO [NH3+][C@@H]1CC[C@@H]2CCC[N@@H+]2C1 116878216 571798527 /nfs/dbraw/zinc/79/85/27/571798527.db2.gz DPBJLNMVJTYHJR-SFYZADRCSA-N 1 0 140.230 0.572 40 0 ACABRO CCc1noc([C@@H]2CNC=[NH+]C2)n1 3989688 571821441 /nfs/dbraw/zinc/82/14/41/571821441.db2.gz IPKFWLRXFSUTDZ-UHFFFAOYSA-N 1 0 180.211 0.347 40 0 investigational ACABRO CCN1OC2(CC[NH2+]CC2)CC1=O 38583678 571853206 /nfs/dbraw/zinc/85/32/06/571853206.db2.gz YYTZTWJABWWHQJ-UHFFFAOYSA-N 1 0 184.239 0.292 40 0 biogenic,in-vitro ACABRO Cc1cnc(C2C[NH2+]C2)nc1 116977680 571854505 /nfs/dbraw/zinc/85/45/05/571854505.db2.gz XBBPFAVAVRGIPB-UHFFFAOYSA-N 1 0 149.197 0.472 40 0 ACABRO [NH3+][C@@H]1CCCCCNC1=O 38809930 571856721 /nfs/dbraw/zinc/85/67/21/571856721.db2.gz LOSWDTIJHBEXRQ-ZCFIWIBFSA-N 1 0 142.202 0.004 40 0 ACABRO [NH3+][C@H]1CCCCCNC1=O 38809929 571857539 /nfs/dbraw/zinc/85/75/39/571857539.db2.gz LOSWDTIJHBEXRQ-LURJTMIESA-N 1 0 142.202 0.004 40 0 ACABRO OC12C[C@@H]3CC(C[C@@H](C3)C1)[NH2+]2 39243844 571914042 /nfs/dbraw/zinc/91/40/42/571914042.db2.gz GDXRKFUTKCESNH-QPIHLSAKSA-N 1 0 153.225 0.857 40 0 ACABRO CC(C)[n+]1ccn(C)c1 39351347 571924815 /nfs/dbraw/zinc/92/48/15/571924815.db2.gz UYVTYBDVUSLCJA-UHFFFAOYSA-N 1 0 125.195 0.894 40 0 ACABRO CC1(C)CC[C@H]2CNC(=O)C[N@@H+]21 221149960 571938632 /nfs/dbraw/zinc/93/86/32/571938632.db2.gz OBQLCFWENSUOJO-ZETCQYMHSA-N 1 0 168.240 0.359 40 0 ACABRO C[C@H]1CC[C@H](O)C[N@@H+]1C 32136703 571966539 /nfs/dbraw/zinc/96/65/39/571966539.db2.gz XINHGUGIHCODEP-BQBZGAKWSA-N 1 0 129.203 0.461 40 0 ACABRO CC(C)[C@H]([NH2+]C1CC1)C(N)=O 41041997 571967309 /nfs/dbraw/zinc/96/73/09/571967309.db2.gz LWQDDXRAFJWWQI-ZETCQYMHSA-N 1 0 156.229 0.248 40 0 ACABRO C[C@@H]1CC[C@@H](O)C[N@@H+]1C 32136700 571967521 /nfs/dbraw/zinc/96/75/21/571967521.db2.gz XINHGUGIHCODEP-RNFRBKRXSA-N 1 0 129.203 0.461 40 0 ACABRO C[C@H](O)[C@H]([NH3+])c1ccco1 41166936 571977009 /nfs/dbraw/zinc/97/70/09/571977009.db2.gz XZPWGLRBIYTALR-FSPLSTOPSA-N 1 0 141.170 0.660 40 0 ACABRO CCOC(=O)C[C@H]1[C@@H]2C[NH2+]C[C@@H]21 114019278 571986054 /nfs/dbraw/zinc/98/60/54/571986054.db2.gz GGOXACSGIVGNKF-WHUPJOBBSA-N 1 0 169.224 0.405 40 0 ACABRO C[NH+](C)CCc1ncc[nH]1 39132818 571997209 /nfs/dbraw/zinc/99/72/09/571997209.db2.gz MBJUWIMKTGMPRF-UHFFFAOYSA-N 1 0 139.202 0.514 40 0 ACABRO C[C@@H](CC[NH+](C)C)NC1COC1 82488421 572039239 /nfs/dbraw/zinc/03/92/39/572039239.db2.gz WJVAXMJUNORXKK-QMMMGPOBSA-N 1 0 172.272 0.315 40 0 ACABRO C[C@H](CC[NH+](C)C)NC1COC1 82488422 572040950 /nfs/dbraw/zinc/04/09/50/572040950.db2.gz WJVAXMJUNORXKK-MRVPVSSYSA-N 1 0 172.272 0.315 40 0 ACABRO C[N@@H+]1CC=C[C@@H](CO)C1 34432748 572081105 /nfs/dbraw/zinc/08/11/05/572081105.db2.gz OPGWYRUHXLGFBY-SSDOTTSWSA-N 1 0 127.187 0.097 40 0 ACABRO C[N@@H+]1CC=C[C@H](CO)C1 34432745 572081125 /nfs/dbraw/zinc/08/11/25/572081125.db2.gz OPGWYRUHXLGFBY-ZETCQYMHSA-N 1 0 127.187 0.097 40 0 ACABRO C[C@H]1CC[C@H](O)[C@@H]1[NH3+] 34622865 572102622 /nfs/dbraw/zinc/10/26/22/572102622.db2.gz ZKTRHNWSXTXDAT-HCWXCVPCSA-N 1 0 115.176 0.105 40 0 ACABRO CCn1cnc(C)c1CO 19039664 572174970 /nfs/dbraw/zinc/17/49/70/572174970.db2.gz AKERBWUFYHNODR-UHFFFAOYSA-N 1 0 140.186 0.704 40 0 ACABRO CN1CC[NH+](CC2(O)CCCC2)CC1 19727562 572193477 /nfs/dbraw/zinc/19/34/77/572193477.db2.gz AECDWZXMZQJLMB-UHFFFAOYSA-N 1 0 198.310 0.539 40 0 ACABRO CC[C@@H](C[NH3+])OCCCO 43542190 572198404 /nfs/dbraw/zinc/19/84/04/572198404.db2.gz NNGHTHNRQDNQTI-ZETCQYMHSA-N 1 0 147.218 0.123 40 0 ACABRO CC(C)CC[NH2+]CCN 19732709 572198522 /nfs/dbraw/zinc/19/85/22/572198522.db2.gz DJOJMRGVQZGIJZ-UHFFFAOYSA-N 1 0 130.235 0.581 40 0 ACABRO CC[C@H](C[NH3+])OCCCO 43542191 572198899 /nfs/dbraw/zinc/19/88/99/572198899.db2.gz NNGHTHNRQDNQTI-SSDOTTSWSA-N 1 0 147.218 0.123 40 0 ACABRO CN(C)C(=O)CC[NH2+]C1CSC1 393370138 572242303 /nfs/dbraw/zinc/24/23/03/572242303.db2.gz LNXFFAHOXZSUSD-UHFFFAOYSA-N 1 0 188.296 0.170 40 0 ACABRO CCOCCCN1CC([NH3+])C1 83553299 572333700 /nfs/dbraw/zinc/33/37/00/572333700.db2.gz KDNUCXUAGGYNNS-UHFFFAOYSA-N 1 0 158.245 0.056 40 0 ACABRO [NH3+]CC1(C(F)(F)F)COC1 76590462 572357995 /nfs/dbraw/zinc/35/79/95/572357995.db2.gz YXWIEAXRQIZACG-UHFFFAOYSA-N 1 0 155.119 0.524 40 0 ACABRO CC(C)C[C@@H]([NH3+])CC(N)=O 44250760 572376242 /nfs/dbraw/zinc/37/62/42/572376242.db2.gz IKMPZIJFHXCSKJ-ZCFIWIBFSA-N 1 0 144.218 0.235 40 0 ACABRO CC[C@H](C)[C@H]([NH3+])CC(N)=O 44250669 572376447 /nfs/dbraw/zinc/37/64/47/572376447.db2.gz FMNGIXMGSBLFJW-NTSWFWBYSA-N 1 0 144.218 0.235 40 0 ACABRO Cc1nn(C)c(C)c1[C@@H]([NH3+])CCO 44233227 572377017 /nfs/dbraw/zinc/37/70/17/572377017.db2.gz GKCBZHRWAUYXLC-QMMMGPOBSA-N 1 0 183.255 0.419 40 0 ACABRO CC[C@@H](C)[C@@H]([NH3+])CC(N)=O 44250671 572377939 /nfs/dbraw/zinc/37/79/39/572377939.db2.gz FMNGIXMGSBLFJW-RITPCOANSA-N 1 0 144.218 0.235 40 0 ACABRO Cc1nn(C)c(C)c1[C@H]([NH3+])CCO 44233224 572378126 /nfs/dbraw/zinc/37/81/26/572378126.db2.gz GKCBZHRWAUYXLC-MRVPVSSYSA-N 1 0 183.255 0.419 40 0 ACABRO CC[C@@H](C)[C@H]([NH3+])CC(N)=O 44250667 572378226 /nfs/dbraw/zinc/37/82/26/572378226.db2.gz FMNGIXMGSBLFJW-PHDIDXHHSA-N 1 0 144.218 0.235 40 0 ACABRO Cc1cccnc1[C@@H](N)C[NH3+] 44470760 572422199 /nfs/dbraw/zinc/42/21/99/572422199.db2.gz XUDWBBZFPMHYIX-ZETCQYMHSA-N 1 0 151.213 0.349 40 0 ACABRO Cc1cccnc1[C@H](N)C[NH3+] 44470757 572424826 /nfs/dbraw/zinc/42/48/26/572424826.db2.gz XUDWBBZFPMHYIX-SSDOTTSWSA-N 1 0 151.213 0.349 40 0 ACABRO COC(=O)[C@H]1CC[C@H]1C[NH3+] 196787113 572456398 /nfs/dbraw/zinc/45/63/98/572456398.db2.gz ZUWRDCWIFSQITP-WDSKDSINSA-N 1 0 143.186 0.144 40 0 ACABRO COC(=O)[C@@H]1CC[C@@H]1C[NH3+] 196787087 572457011 /nfs/dbraw/zinc/45/70/11/572457011.db2.gz ZUWRDCWIFSQITP-PHDIDXHHSA-N 1 0 143.186 0.144 40 0 ACABRO COC(=O)[C@@H]1CC[C@H]1C[NH3+] 196787099 572459303 /nfs/dbraw/zinc/45/93/03/572459303.db2.gz ZUWRDCWIFSQITP-NTSWFWBYSA-N 1 0 143.186 0.144 40 0 ACABRO F[C@H]1[C@@H]2C[NH2+]C[C@H]12 114815077 572591983 /nfs/dbraw/zinc/59/19/83/572591983.db2.gz GZDUFGFBYSRRBS-SCDXWVJYSA-N 1 0 101.124 0.174 40 0 ACABRO FC1(F)[C@H]2[NH2+]CC[C@H]21 47845056 572619259 /nfs/dbraw/zinc/61/92/59/572619259.db2.gz ATRXMQFZLMJKEH-DMTCNVIQSA-N 1 0 119.114 0.613 40 0 ACABRO OC[C@H]1C[C@@H](OC(F)(F)F)C[NH2+]1 91252409 572641019 /nfs/dbraw/zinc/64/10/19/572641019.db2.gz GHCDSGXJFALSBD-RFZPGFLSSA-N 1 0 185.145 0.246 40 0 ACABRO OC[C@@H]1C[C@H](OC(F)(F)F)C[NH2+]1 91252406 572641058 /nfs/dbraw/zinc/64/10/58/572641058.db2.gz GHCDSGXJFALSBD-WHFBIAKZSA-N 1 0 185.145 0.246 40 0 ACABRO COC(=O)CC1CC([NH3+])C1 306957838 572652158 /nfs/dbraw/zinc/65/21/58/572652158.db2.gz UPEINOXKGUAGPX-UHFFFAOYSA-N 1 0 143.186 0.287 40 0 ACABRO [NH3+]C[C@H]1CCOC2(COC2)C1 74342356 572673145 /nfs/dbraw/zinc/67/31/45/572673145.db2.gz ZBKCCNUGWLCSMP-ZETCQYMHSA-N 1 0 157.213 0.141 40 0 ACABRO [NH3+]C[C@@H]1CCOC2(COC2)C1 74342355 572673192 /nfs/dbraw/zinc/67/31/92/572673192.db2.gz ZBKCCNUGWLCSMP-SSDOTTSWSA-N 1 0 157.213 0.141 40 0 ACABRO Cc1cc(N)nn1CC[NH+](C)C 54433783 572688050 /nfs/dbraw/zinc/68/80/50/572688050.db2.gz LYUFRAZGWZGQHK-UHFFFAOYSA-N 1 0 168.244 0.335 40 0 ACABRO Cc1cn(CC[NH+](C)C)nc1N 54433785 572688068 /nfs/dbraw/zinc/68/80/68/572688068.db2.gz QNPGPKPYSBGRCZ-UHFFFAOYSA-N 1 0 168.244 0.335 40 0 ACABRO C[C@H](NC(=O)CC[NH3+])C(F)(F)F 254286921 572707758 /nfs/dbraw/zinc/70/77/58/572707758.db2.gz YDXYCVMMUVGXMR-BYPYZUCNSA-N 1 0 184.161 0.402 40 0 ACABRO COC[C@@H](C)C[NH2+]C1CSC1 307912791 572761462 /nfs/dbraw/zinc/76/14/62/572761462.db2.gz YFGSFRLDISHQNH-ZETCQYMHSA-N 1 0 175.297 0.974 40 0 ACABRO COC[C@H](C)C[NH2+]C1CSC1 307912790 572763002 /nfs/dbraw/zinc/76/30/02/572763002.db2.gz YFGSFRLDISHQNH-SSDOTTSWSA-N 1 0 175.297 0.974 40 0 ACABRO C[N@@H+]1CCC[C@H]1COc1cnccn1 13652946 572805162 /nfs/dbraw/zinc/80/51/62/572805162.db2.gz BELUKKYRXNKAEK-VIFPVBQESA-N 1 0 193.250 0.950 40 0 ACABRO C[N@@H+]1CCC[C@@H]1COc1cnccn1 13652945 572806226 /nfs/dbraw/zinc/80/62/26/572806226.db2.gz BELUKKYRXNKAEK-SECBINFHSA-N 1 0 193.250 0.950 40 0 ACABRO CC1(C)[C@@H](CO)CC[N+]1=O 22058083 572818327 /nfs/dbraw/zinc/81/83/27/572818327.db2.gz TUYOGUBDFMPSLK-ZCFIWIBFSA-N 1 0 143.186 0.358 40 0 in-vitro ACABRO [NH3+][C@H]1C[C@H]2C[C@H](O)C[C@H]2C1 250512281 572909252 /nfs/dbraw/zinc/90/92/52/572909252.db2.gz CQZPRWFZMVAJOG-HZFNTPMKSA-N 1 0 141.214 0.495 40 0 ACABRO CN(C)C(=O)N(C)[C@@H]1CCC[NH2+]C1 82348389 572992862 /nfs/dbraw/zinc/99/28/62/572992862.db2.gz JYNXBQMGAYVTPC-MRVPVSSYSA-N 1 0 185.271 0.352 40 0 ACABRO CN(C)C(=O)N(C)[C@H]1CCC[NH2+]C1 82348390 572993425 /nfs/dbraw/zinc/99/34/25/572993425.db2.gz JYNXBQMGAYVTPC-QMMMGPOBSA-N 1 0 185.271 0.352 40 0 ACABRO FC1(F)C[C@H]2COC[C@@H](C1)[NH2+]2 104532109 572997888 /nfs/dbraw/zinc/99/78/88/572997888.db2.gz XNAUPWGCVZPOPK-OLQVQODUSA-N 1 0 163.167 0.773 40 0 ACABRO C1COCCC2(C1)C[NH2+]C2 104541871 573001041 /nfs/dbraw/zinc/00/10/41/573001041.db2.gz MWACBUDPWKCEJL-UHFFFAOYSA-N 1 0 141.214 0.777 40 0 ACABRO NNc1[nH+]cc(Cl)cc1N 104545565 573001656 /nfs/dbraw/zinc/00/16/56/573001656.db2.gz CIEKIDAQNLPGEK-UHFFFAOYSA-N 1 0 158.592 0.603 40 0 ACABRO F[C@@H]1COC2(C[NH2+]C2)C1 104551692 573006537 /nfs/dbraw/zinc/00/65/37/573006537.db2.gz KGPIPXGDPCYQKA-YFKPBYRVSA-N 1 0 131.150 0.087 40 0 ACABRO F[C@H]1COC2(C[NH2+]C2)C1 104551696 573007852 /nfs/dbraw/zinc/00/78/52/573007852.db2.gz KGPIPXGDPCYQKA-RXMQYKEDSA-N 1 0 131.150 0.087 40 0 ACABRO Cc1cc([C@H](C)[NH3+])nn1C 82410424 573028236 /nfs/dbraw/zinc/02/82/36/573028236.db2.gz UBBJFLHFRRFCTF-LURJTMIESA-N 1 0 139.202 0.748 40 0 ACABRO Cc1cc([C@@H](C)[NH3+])nn1C 82410423 573033615 /nfs/dbraw/zinc/03/36/15/573033615.db2.gz UBBJFLHFRRFCTF-ZCFIWIBFSA-N 1 0 139.202 0.748 40 0 ACABRO [NH3+]CCOCCCF 88025929 573042587 /nfs/dbraw/zinc/04/25/87/573042587.db2.gz WZSYAZDTXUJFFD-UHFFFAOYSA-N 1 0 121.155 0.321 40 0 ACABRO COC(=O)[C@H]1CC[C@@H]1C[NH3+] 104601192 573060151 /nfs/dbraw/zinc/06/01/51/573060151.db2.gz ZUWRDCWIFSQITP-RITPCOANSA-N 1 0 143.186 0.144 40 0 ACABRO C[C@H]1C[C@@H](O)C[C@@H](C)[NH2+]1 104608311 573066207 /nfs/dbraw/zinc/06/62/07/573066207.db2.gz IEMVEYRBXJCBBQ-ZMONIFLSSA-N 1 0 129.203 0.508 40 0 ACABRO CC(C)[N@H+](C)CCNC1COC1 82488654 573075905 /nfs/dbraw/zinc/07/59/05/573075905.db2.gz TYYREZHQIYRVFW-UHFFFAOYSA-N 1 0 172.272 0.315 40 0 ACABRO O=C1C[C@@H]2C[NH2+]CC[C@@H]2C1 257942382 573082794 /nfs/dbraw/zinc/08/27/94/573082794.db2.gz DIZJXCHVOWFWCY-RNFRBKRXSA-N 1 0 139.198 0.575 40 0 ACABRO C[C@H]1C(=O)C[C@@H]2C[NH2+]C[C@@H]21 104625563 573087624 /nfs/dbraw/zinc/08/76/24/573087624.db2.gz SKBDFQUCXXTWRC-FSDSQADBSA-N 1 0 139.198 0.431 40 0 ACABRO C[C@@H]1C(=O)C[C@@H]2C[NH2+]C[C@@H]21 104625567 573089941 /nfs/dbraw/zinc/08/99/41/573089941.db2.gz SKBDFQUCXXTWRC-RRKCRQDMSA-N 1 0 139.198 0.431 40 0 ACABRO CN1C[C@@H]2CCC[C@H](C1)[NH2+]2 104630296 573094232 /nfs/dbraw/zinc/09/42/32/573094232.db2.gz LUEAYJCCKCDJLA-OCAPTIKFSA-N 1 0 140.230 0.443 40 0 ACABRO O[C@H]1C[C@@H]2C[NH2+]CC[C@@H]2C1 257943827 573105624 /nfs/dbraw/zinc/10/56/24/573105624.db2.gz DRKGLNWSLLVSNU-BWZBUEFSSA-N 1 0 141.214 0.367 40 0 ACABRO COC(=O)[C@H]1C[C@@H](C[NH3+])C1 258528378 573111002 /nfs/dbraw/zinc/11/10/02/573111002.db2.gz NEPQUZNQTHTYJM-OLQVQODUSA-N 1 0 143.186 0.144 40 0 ACABRO COC(=O)[C@H]1C[C@H](C[NH3+])C1 258528377 573111710 /nfs/dbraw/zinc/11/17/10/573111710.db2.gz NEPQUZNQTHTYJM-IZLXSQMJSA-N 1 0 143.186 0.144 40 0 ACABRO c1csc(N2C[C@H]3C[NH2+]C[C@@H]3C2)n1 88287399 573116194 /nfs/dbraw/zinc/11/61/94/573116194.db2.gz NHVKJXZNCUGPOF-HTQZYQBOSA-N 1 0 195.291 0.799 40 0 ACABRO c1csc(N2C[C@@H]3C[NH2+]C[C@@H]3C2)n1 88287396 573118903 /nfs/dbraw/zinc/11/89/03/573118903.db2.gz NHVKJXZNCUGPOF-OCAPTIKFSA-N 1 0 195.291 0.799 40 0 ACABRO C[N@@H+]1CC[C@@H]([NH3+])CC1(C)C 104648448 573121005 /nfs/dbraw/zinc/12/10/05/573121005.db2.gz DQFBNRXNAGDFMN-SSDOTTSWSA-N 1 0 142.246 0.818 40 0 ACABRO C[NH+]1CCC(C(F)(F)CN)CC1 257950537 573128177 /nfs/dbraw/zinc/12/81/77/573128177.db2.gz WDPHSQCBGKWKFU-UHFFFAOYSA-N 1 0 178.226 0.922 40 0 ACABRO CC1(C)CO[C@@](C)(C[NH3+])N1O 503950071 573129622 /nfs/dbraw/zinc/12/96/22/573129622.db2.gz RMWSDEGPLPDGED-ZETCQYMHSA-N 1 0 159.209 0.118 40 0 ACABRO [NH3+]CC(F)(F)C1COC1 258537440 573140857 /nfs/dbraw/zinc/14/08/57/573140857.db2.gz OANLWXASPWBDAP-UHFFFAOYSA-N 1 0 137.129 0.227 40 0 ACABRO COC[C@@H]1CC[NH2+]C[C@@H]1F 258560208 573159185 /nfs/dbraw/zinc/15/91/85/573159185.db2.gz QMMCSSSPPRVUGY-BQBZGAKWSA-N 1 0 147.193 0.580 40 0 ACABRO [NH3+][C@@H](CO)c1cncc(F)c1 104670081 573161773 /nfs/dbraw/zinc/16/17/73/573161773.db2.gz JTFJNWJSUFENLY-ZETCQYMHSA-N 1 0 156.160 0.213 40 0 ACABRO CN1CC(F)(F)CC[C@H]1C[NH3+] 104681087 573177603 /nfs/dbraw/zinc/17/76/03/573177603.db2.gz QLLNFRBHYFKTNL-LURJTMIESA-N 1 0 164.199 0.675 40 0 ACABRO CN1CC[C@]12CCC[NH2+]C2 104679813 573177837 /nfs/dbraw/zinc/17/78/37/573177837.db2.gz VIBRAJGBBSHHEB-QMMMGPOBSA-N 1 0 140.230 0.444 40 0 ACABRO CC(=O)N1[C@H]2CC[C@@H]1C[C@H]([NH3+])C2 104679192 573178357 /nfs/dbraw/zinc/17/83/57/573178357.db2.gz FBCWQRRMRIKGKS-AYMMMOKOSA-N 1 0 168.240 0.487 40 0 ACABRO CN1CC[C@@]12CCC[NH2+]C2 104679810 573178746 /nfs/dbraw/zinc/17/87/46/573178746.db2.gz VIBRAJGBBSHHEB-MRVPVSSYSA-N 1 0 140.230 0.444 40 0 ACABRO CN1CC(F)(F)CC[C@@H]1C[NH3+] 104681083 573179474 /nfs/dbraw/zinc/17/94/74/573179474.db2.gz QLLNFRBHYFKTNL-ZCFIWIBFSA-N 1 0 164.199 0.675 40 0 ACABRO CCOC(=O)[C@H]1C[NH2+]C[C@@H]1CC 125902136 573213794 /nfs/dbraw/zinc/21/37/94/573213794.db2.gz SVEHWKCSSNSKAG-YUMQZZPRSA-N 1 0 171.240 0.795 40 0 ACABRO CO[C@@H]1C[NH2+]C(C)(C)C1 259051996 573248632 /nfs/dbraw/zinc/24/86/32/573248632.db2.gz AXOQOHRFQWDGOK-LURJTMIESA-N 1 0 129.203 0.773 40 0 ACABRO CNC(=O)c1cc(F)ccc1C[NH3+] 116371405 573266374 /nfs/dbraw/zinc/26/63/74/573266374.db2.gz DVOHZSVOEPGUCR-UHFFFAOYSA-N 1 0 182.198 0.644 40 0 ACABRO C[C@H]1C[C@@]1([NH3+])c1cnn(C)c1 86198830 573303968 /nfs/dbraw/zinc/30/39/68/573303968.db2.gz JPVKPTLFDDQSIE-XPUUQOCRSA-N 1 0 151.213 0.614 40 0 ACABRO C[C@@H]1C[C@@]1([NH3+])c1cnn(C)c1 86198828 573305044 /nfs/dbraw/zinc/30/50/44/573305044.db2.gz JPVKPTLFDDQSIE-SVRRBLITSA-N 1 0 151.213 0.614 40 0 ACABRO [NH3+]Cc1ccnc(C(F)(F)F)n1 74307802 573317786 /nfs/dbraw/zinc/31/77/86/573317786.db2.gz RYJSFRKTTKQWOY-UHFFFAOYSA-N 1 0 177.129 0.954 40 0 ACABRO COc1cc(F)c[nH+]c1NN 238359068 573332526 /nfs/dbraw/zinc/33/25/26/573332526.db2.gz YTWUQQSNYNCGLK-UHFFFAOYSA-N 1 0 157.148 0.515 40 0 ACABRO COC[C@H]1C[NH2+]C[C@@H]1COC 238384888 573415679 /nfs/dbraw/zinc/41/56/79/573415679.db2.gz UBRHINQVXJTVPR-HTQZYQBOSA-N 1 0 159.229 0.115 40 0 ACABRO COc1cc(C)c[nH+]c1NN 238383234 573418177 /nfs/dbraw/zinc/41/81/77/573418177.db2.gz GHZUXWIJFPFDHF-UHFFFAOYSA-N 1 0 153.185 0.684 40 0 ACABRO C1CC[NH+](C[C@H]2COCCN2)CC1 83137865 573422964 /nfs/dbraw/zinc/42/29/64/573422964.db2.gz JHVLTSYHKSXYAL-JTQLQIEISA-N 1 0 184.283 0.461 40 0 ACABRO [NH3+]C[C@H](F)CF 107264817 573456285 /nfs/dbraw/zinc/45/62/85/573456285.db2.gz OLGCLBPVJWYHMU-GSVOUGTGSA-N 1 0 95.092 0.253 40 0 ACABRO FC1C[C@@H]2C[NH2+]C[C@H]2C1 107270047 573461495 /nfs/dbraw/zinc/46/14/95/573461495.db2.gz JARJBXACNCCARV-PHDIDXHHSA-N 1 0 129.178 0.954 40 0 ACABRO FC1C[C@H]2C[NH2+]C[C@@H]2C1 107270042 573462302 /nfs/dbraw/zinc/46/23/02/573462302.db2.gz JARJBXACNCCARV-WDSKDSINSA-N 1 0 129.178 0.954 40 0 ACABRO [NH3+][C@H]1CC[C@@H]1F 257815387 573463494 /nfs/dbraw/zinc/46/34/94/573463494.db2.gz BCPCGXVZMKTSKQ-IMJSIDKUSA-N 1 0 89.113 0.446 40 0 ACABRO [NH3+][C@@H]1CC[C@H]1F 257815390 573463588 /nfs/dbraw/zinc/46/35/88/573463588.db2.gz BCPCGXVZMKTSKQ-QWWZWVQMSA-N 1 0 89.113 0.446 40 0 ACABRO [NH3+][C@H]1CC[C@H]1F 257815385 573463997 /nfs/dbraw/zinc/46/39/97/573463997.db2.gz BCPCGXVZMKTSKQ-DMTCNVIQSA-N 1 0 89.113 0.446 40 0 ACABRO C[C@@H]([NH3+])c1ccn2cnnc2c1 107315390 573502825 /nfs/dbraw/zinc/50/28/25/573502825.db2.gz PCRBEAIKXQKVOV-ZCFIWIBFSA-N 1 0 162.196 0.749 40 0 ACABRO COC(=O)[C@@H](C)[C@@H]1CCC[NH2+]C1 107333080 573529686 /nfs/dbraw/zinc/52/96/86/573529686.db2.gz TTYJHBMVCJYYQI-JGVFFNPUSA-N 1 0 171.240 0.795 40 0 in-vitro ACABRO COC(=O)[C@H](C)[C@H]1CCC[NH2+]C1 107333088 573529723 /nfs/dbraw/zinc/52/97/23/573529723.db2.gz TTYJHBMVCJYYQI-SFYZADRCSA-N 1 0 171.240 0.795 40 0 in-vitro ACABRO [NH3+]C[C@H]1CC[C@H]1F 257828303 573535225 /nfs/dbraw/zinc/53/52/25/573535225.db2.gz IFFWJPPRKXYGIB-RFZPGFLSSA-N 1 0 103.140 0.693 40 0 ACABRO [NH3+]C[C@@H]1CC[C@@H]1F 257828305 573534451 /nfs/dbraw/zinc/53/44/51/573534451.db2.gz IFFWJPPRKXYGIB-WHFBIAKZSA-N 1 0 103.140 0.693 40 0 ACABRO C[NH2+]C[C@H]1CC[C@H]1F 257829324 573540737 /nfs/dbraw/zinc/54/07/37/573540737.db2.gz IVXPVOQQNHJVSP-PHDIDXHHSA-N 1 0 117.167 0.954 40 0 ACABRO O[C@H]1CC[C@H]2C[NH2+]C[C@H]2C1 95635175 573550414 /nfs/dbraw/zinc/55/04/14/573550414.db2.gz DPOLLBMYIRHSRA-RNJXMRFFSA-N 1 0 141.214 0.367 40 0 ACABRO CC(C)([NH3+])C1COC1 107395522 573550524 /nfs/dbraw/zinc/55/05/24/573550524.db2.gz ZNEWZARFNPNCDK-UHFFFAOYSA-N 1 0 115.176 0.370 40 0 ACABRO [NH3+][C@H]1C2CCC(CC2)[C@@H]1[NH3+] 145230265 573567986 /nfs/dbraw/zinc/56/79/86/573567986.db2.gz ATWXWUKNXUEHLH-GHNGIAPOSA-N 1 0 140.230 0.461 40 0 ACABRO Cc1nsc(O[C@@H]2CCC[NH2+]C2)n1 83649456 573579367 /nfs/dbraw/zinc/57/93/67/573579367.db2.gz LEYSHQQQTNXGOV-SSDOTTSWSA-N 1 0 199.279 0.977 40 0 ACABRO Cc1nsc(OC[C@@H]2CCC[NH2+]2)n1 83649426 573579858 /nfs/dbraw/zinc/57/98/58/573579858.db2.gz UBVRAFKZFMEWSQ-ZETCQYMHSA-N 1 0 199.279 0.977 40 0 ACABRO Cc1nsc(OC[C@H]2CCC[NH2+]2)n1 83649428 573580579 /nfs/dbraw/zinc/58/05/79/573580579.db2.gz UBVRAFKZFMEWSQ-SSDOTTSWSA-N 1 0 199.279 0.977 40 0 ACABRO Cc1nsc(O[C@H]2CCC[NH2+]C2)n1 83649459 573582089 /nfs/dbraw/zinc/58/20/89/573582089.db2.gz LEYSHQQQTNXGOV-ZETCQYMHSA-N 1 0 199.279 0.977 40 0 ACABRO COC(=O)[C@]1(C)CC[C@H]([NH3+])C1 107455894 573614805 /nfs/dbraw/zinc/61/48/05/573614805.db2.gz DYXKGUVHXWEDTR-POYBYMJQSA-N 1 0 157.213 0.677 40 0 ACABRO COC(=O)[C@]1(C)CC[C@@H]([NH3+])C1 107455898 573615001 /nfs/dbraw/zinc/61/50/01/573615001.db2.gz DYXKGUVHXWEDTR-HTRCEHHLSA-N 1 0 157.213 0.677 40 0 ACABRO COCOC(C)(C)C[NH3+] 83748309 573618085 /nfs/dbraw/zinc/61/80/85/573618085.db2.gz QRDAAYWVZLEKPY-UHFFFAOYSA-N 1 0 133.191 0.344 40 0 ACABRO C[N@@H+]1CCC[C@@](N)(C(F)(F)F)C1 96528057 573626125 /nfs/dbraw/zinc/62/61/25/573626125.db2.gz CHIHHTIDQWTTKH-LURJTMIESA-N 1 0 182.189 0.972 40 0 ACABRO C[N@@H+]1CCC[C@](N)(C(F)(F)F)C1 96528055 573630828 /nfs/dbraw/zinc/63/08/28/573630828.db2.gz CHIHHTIDQWTTKH-ZCFIWIBFSA-N 1 0 182.189 0.972 40 0 ACABRO C[C@H]1C[NH2+]CCC12COC2 107781386 573644767 /nfs/dbraw/zinc/64/47/67/573644767.db2.gz KSCWLVXHQVPAEY-ZETCQYMHSA-N 1 0 141.214 0.632 40 0 ACABRO C[C@@H]1C[NH2+]CCC12COC2 107781381 573648584 /nfs/dbraw/zinc/64/85/84/573648584.db2.gz KSCWLVXHQVPAEY-SSDOTTSWSA-N 1 0 141.214 0.632 40 0 ACABRO CCOC(=O)[C@@H]1CC[NH2+][C@@H]2C[C@@H]21 258078538 573672436 /nfs/dbraw/zinc/67/24/36/573672436.db2.gz VJNUXHILCQZALY-BWZBUEFSSA-N 1 0 169.224 0.548 40 0 ACABRO CCOC(=O)[C@@H]1CC[NH2+][C@H]2C[C@H]21 258078543 573675134 /nfs/dbraw/zinc/67/51/34/573675134.db2.gz VJNUXHILCQZALY-CSMHCCOUSA-N 1 0 169.224 0.548 40 0 ACABRO COC(=O)C[C@@H]1C[NH+]2CCC1CC2 107977684 573680481 /nfs/dbraw/zinc/68/04/81/573680481.db2.gz BKODRUGPWSHWSW-SECBINFHSA-N 1 0 183.251 0.891 40 0 ACABRO COC(=O)C(F)(F)C1CC[NH2+]CC1 257848020 573701034 /nfs/dbraw/zinc/70/10/34/573701034.db2.gz OBPWGNSCPUNFKF-UHFFFAOYSA-N 1 0 193.193 0.794 40 0 ACABRO [NH3+]C[C@]1(F)CCCOC1 108280562 573716938 /nfs/dbraw/zinc/71/69/38/573716938.db2.gz DDQFVARZSJYHKS-ZCFIWIBFSA-N 1 0 133.166 0.464 40 0 ACABRO [NH3+]C[C@@]1(F)CCCOC1 108280560 573717127 /nfs/dbraw/zinc/71/71/27/573717127.db2.gz DDQFVARZSJYHKS-LURJTMIESA-N 1 0 133.166 0.464 40 0 ACABRO C[C@@H](F)C1(C[NH3+])COC1 257854209 573717235 /nfs/dbraw/zinc/71/72/35/573717235.db2.gz SVJJZIVUSHECMP-RXMQYKEDSA-N 1 0 133.166 0.320 40 0 ACABRO Cn1ncnc1C[NH2+]C1CCC1 83970990 573726781 /nfs/dbraw/zinc/72/67/81/573726781.db2.gz PDGHHWWWDGRKGF-UHFFFAOYSA-N 1 0 166.228 0.457 40 0 ACABRO Nc1[nH]c(Br)c[nH+]1 84193844 573791011 /nfs/dbraw/zinc/79/10/11/573791011.db2.gz VHKWREJUEXNWAE-UHFFFAOYSA-N 1 0 161.990 0.754 40 0 ACABRO COC(=O)[C@@H]1CCC[C@@H]1C[NH3+] 84305660 573819756 /nfs/dbraw/zinc/81/97/56/573819756.db2.gz YIGIXTPUHJVGNC-RNFRBKRXSA-N 1 0 157.213 0.534 40 0 ACABRO COC(=O)[C@H]1CCC[C@H]1C[NH3+] 84305671 573820506 /nfs/dbraw/zinc/82/05/06/573820506.db2.gz YIGIXTPUHJVGNC-BQBZGAKWSA-N 1 0 157.213 0.534 40 0 ACABRO COC(=O)[C@H]1CCC[C@@H]1C[NH3+] 84305662 573821589 /nfs/dbraw/zinc/82/15/89/573821589.db2.gz YIGIXTPUHJVGNC-RQJHMYQMSA-N 1 0 157.213 0.534 40 0 ACABRO NC(=[NH2+])C1CC(F)(F)C1 258435450 573822027 /nfs/dbraw/zinc/82/20/27/573822027.db2.gz DNVXNPQWTNCPRN-UHFFFAOYSA-N 1 0 134.129 0.968 40 0 ACABRO C[NH+]1CCC(C(F)(F)CO)CC1 257888267 573848850 /nfs/dbraw/zinc/84/88/50/573848850.db2.gz NBHUQJZRROTOLW-UHFFFAOYSA-N 1 0 179.210 0.956 40 0 ACABRO CCc1cnc(C[NH3+])nc1 84426106 573891856 /nfs/dbraw/zinc/89/18/56/573891856.db2.gz DFQOCNXRVRJTLV-UHFFFAOYSA-N 1 0 137.186 0.498 40 0 ACABRO [NH3+]Cc1cnc(CC2CC2)nc1 87583759 573952748 /nfs/dbraw/zinc/95/27/48/573952748.db2.gz UOUPCDBTOKODTH-UHFFFAOYSA-N 1 0 163.224 0.888 40 0 ACABRO CC[C@H]([NH3+])c1c[nH]cn1 104401654 573977355 /nfs/dbraw/zinc/97/73/55/573977355.db2.gz OEPOFONZJQGAQF-YFKPBYRVSA-N 1 0 125.175 0.820 40 0 ACABRO COC(=O)[C@H]1CC[NH2+]C2(CC2)C1 258465377 573992126 /nfs/dbraw/zinc/99/21/26/573992126.db2.gz HRRINSZEBGFYHE-ZETCQYMHSA-N 1 0 169.224 0.692 40 0 ACABRO CN1CCC[N@@H+]([C@@H]2CCC[C@@H]2O)CC1 37489670 486720337 /nfs/dbraw/zinc/72/03/37/486720337.db2.gz LHHBXEOFABPUQJ-MNOVXSKESA-N 1 0 198.310 0.537 40 0 ACABRO OC1CC[NH+]([C@H]2CCC[C@H]2O)CC1 37489671 486720321 /nfs/dbraw/zinc/72/03/21/486720321.db2.gz BBKNTCXCGBETJJ-VHSXEESVSA-N 1 0 185.267 0.357 40 0 ACABRO O[C@@H]1CCC[C@@H]1[NH2+]C[C@@H]1CCCO1 37489895 486720450 /nfs/dbraw/zinc/72/04/50/486720450.db2.gz ICCJZPSGUDQGLT-LPEHRKFASA-N 1 0 185.267 0.668 40 0 ACABRO OC1CC[NH+]([C@H]2CCC[C@@H]2O)CC1 37489673 486720492 /nfs/dbraw/zinc/72/04/92/486720492.db2.gz BBKNTCXCGBETJJ-UWVGGRQHSA-N 1 0 185.267 0.357 40 0 ACABRO O[C@@H]1CCC[C@H]1[NH2+]C[C@@H]1CCCO1 37489896 486720528 /nfs/dbraw/zinc/72/05/28/486720528.db2.gz ICCJZPSGUDQGLT-IVZWLZJFSA-N 1 0 185.267 0.668 40 0 ACABRO OCc1cncn1CC1CC1 39080351 486723092 /nfs/dbraw/zinc/72/30/92/486723092.db2.gz SGZSVLDKVUEQRS-UHFFFAOYSA-N 1 0 152.197 0.785 40 0 ACABRO Cc1ccc(C[NH2+]C[C@H](O)CO)o1 53037708 486747601 /nfs/dbraw/zinc/74/76/01/486747601.db2.gz QIDZJRQUCFAAQG-QMMMGPOBSA-N 1 0 185.223 0.031 40 0 ACABRO CN1CC[C@@H]([NH2+]C2CC2)C1 61984462 486764092 /nfs/dbraw/zinc/76/40/92/486764092.db2.gz ZLPQXJJWUZUXAX-MRVPVSSYSA-N 1 0 140.230 0.443 40 0 ACABRO CN1CC[C@H]([NH2+]C2CC2)C1 61984461 486764874 /nfs/dbraw/zinc/76/48/74/486764874.db2.gz ZLPQXJJWUZUXAX-QMMMGPOBSA-N 1 0 140.230 0.443 40 0 ACABRO c1ccc(C[NH2+][C@@H]2CCOC2)nc1 70964090 486797035 /nfs/dbraw/zinc/79/70/35/486797035.db2.gz ACZWPJLTWZFNIP-SNVBAGLBSA-N 1 0 178.235 0.960 40 0 ACABRO [NH3+]CCn1cc(-c2ccsc2)nn1 82017951 486805563 /nfs/dbraw/zinc/80/55/63/486805563.db2.gz GAZUKSQMZYHAGN-UHFFFAOYSA-N 1 0 194.263 0.965 40 0 ACABRO Cc1cc(N(C)CC[NH3+])n[nH]1 82406980 486811826 /nfs/dbraw/zinc/81/18/26/486811826.db2.gz SGQQKFRFOVNASA-UHFFFAOYSA-N 1 0 154.217 0.113 40 0 ACABRO Cc1ccc(CCNC(N)=[NH2+])o1 83963146 486850272 /nfs/dbraw/zinc/85/02/72/486850272.db2.gz ZXAHRIYNXQWANT-UHFFFAOYSA-N 1 0 167.212 0.614 40 0 ACABRO CC(C)([NH3+])c1cn(CCF)nn1 87777076 486901226 /nfs/dbraw/zinc/90/12/26/486901226.db2.gz WBXNCCZQYMWZIA-UHFFFAOYSA-N 1 0 172.207 0.441 40 0 ACABRO CC[NH+](CC)C[C@H](C)CO 118811698 486928325 /nfs/dbraw/zinc/92/83/25/486928325.db2.gz HYVCZRSDLQOFKL-QMMMGPOBSA-N 1 0 145.246 0.957 40 0 ACABRO CC[NH+](CC)C[C@@H](C)CO 118811697 486928387 /nfs/dbraw/zinc/92/83/87/486928387.db2.gz HYVCZRSDLQOFKL-MRVPVSSYSA-N 1 0 145.246 0.957 40 0 ACABRO C[NH2+][C@@H]1CCN(c2ccc(N)cn2)C1 147365123 486954509 /nfs/dbraw/zinc/95/45/09/486954509.db2.gz UUWCRMZTONLBBV-SECBINFHSA-N 1 0 192.266 0.462 40 0 ACABRO C[NH2+][C@H]1CCN(c2ccc(N)cn2)C1 147365303 486954991 /nfs/dbraw/zinc/95/49/91/486954991.db2.gz UUWCRMZTONLBBV-VIFPVBQESA-N 1 0 192.266 0.462 40 0 ACABRO C/C(N=O)=C1/C=[N+](C)NS1 198383951 487014515 /nfs/dbraw/zinc/01/45/15/487014515.db2.gz YEIKWSFODPGHLN-UHFFFAOYSA-O 1 0 158.206 0.864 40 0 ACABRO OC[C@@H]1C[C@]12CCC[NH2+]C2 215153470 487025606 /nfs/dbraw/zinc/02/56/06/487025606.db2.gz MUZPBBXMRVAAOW-YUMQZZPRSA-N 1 0 141.214 0.368 40 0 ACABRO OC[C@H]1C[C@@]12CCC[NH2+]C2 215153328 487025882 /nfs/dbraw/zinc/02/58/82/487025882.db2.gz MUZPBBXMRVAAOW-HTQZYQBOSA-N 1 0 141.214 0.368 40 0 ACABRO OC[C@H]1C[C@]12CCC[NH2+]C2 215153378 487026015 /nfs/dbraw/zinc/02/60/15/487026015.db2.gz MUZPBBXMRVAAOW-SFYZADRCSA-N 1 0 141.214 0.368 40 0 ACABRO NC(=O)C[N@@H+]1CCC12CCCC2 606250707 487303078 /nfs/dbraw/zinc/30/30/78/487303078.db2.gz AFNHPWAZAMVIIP-UHFFFAOYSA-N 1 0 168.240 0.490 40 0 ACABRO CC(C)[C@H]1CC[NH2+][C@@H](O)C1 265540522 582512830 /nfs/dbraw/zinc/51/28/30/582512830.db2.gz ATRLMNKZHWMBDB-YUMQZZPRSA-N 1 0 143.230 0.960 40 0 ACABRO CC(C)[C@@H]1CC[NH2+][C@H](O)C1 265540517 582512950 /nfs/dbraw/zinc/51/29/50/582512950.db2.gz ATRLMNKZHWMBDB-HTQZYQBOSA-N 1 0 143.230 0.960 40 0 ACABRO CC(C)[C@@H]1CC[NH2+][C@@H](O)C1 265540520 582513090 /nfs/dbraw/zinc/51/30/90/582513090.db2.gz ATRLMNKZHWMBDB-SFYZADRCSA-N 1 0 143.230 0.960 40 0 ACABRO CCC[C@H]1CC[NH2+]C[C@H]1[NH3+] 213612244 582525656 /nfs/dbraw/zinc/52/56/56/582525656.db2.gz UHZILVTUWDMWDC-JGVFFNPUSA-N 1 0 142.246 0.723 40 0 ACABRO CCC[C@H]1CC[NH2+]C[C@@H]1[NH3+] 213612136 582525682 /nfs/dbraw/zinc/52/56/82/582525682.db2.gz UHZILVTUWDMWDC-YUMQZZPRSA-N 1 0 142.246 0.723 40 0 ACABRO CCC[C@@H]1CC[NH2+]C[C@H]1[NH3+] 213612188 582526133 /nfs/dbraw/zinc/52/61/33/582526133.db2.gz UHZILVTUWDMWDC-HTQZYQBOSA-N 1 0 142.246 0.723 40 0 ACABRO O[C@@H]1COC[C@H]1[NH2+]C1CCCCC1 37872795 582673839 /nfs/dbraw/zinc/67/38/39/582673839.db2.gz GXTGMNFBWMYHQC-NXEZZACHSA-N 1 0 185.267 0.668 40 0 ACABRO O[C@H]1COC[C@@H]1[NH2+]C1CCCCC1 37872794 582674081 /nfs/dbraw/zinc/67/40/81/582674081.db2.gz GXTGMNFBWMYHQC-UWVGGRQHSA-N 1 0 185.267 0.668 40 0 ACABRO C[C@@]12CC[C@@H]([NH3+])[C@@H](C1)C(=O)N2 242437306 582696279 /nfs/dbraw/zinc/69/62/79/582696279.db2.gz BXTJIJXBUCTPAU-ATRFCDNQSA-N 1 0 154.213 0.002 40 0 ACABRO NNc1[nH+]cc(F)c(N)c1F 2386480 582700346 /nfs/dbraw/zinc/70/03/46/582700346.db2.gz VNFAXUJHGBTXOB-UHFFFAOYSA-N 1 0 160.127 0.228 40 0 ACABRO CC[N@@H+]1CCNC(=O)CC12CCC2 880170699 583426253 /nfs/dbraw/zinc/42/62/53/583426253.db2.gz NUSQVQKTVKTGGX-UHFFFAOYSA-N 1 0 182.267 0.751 40 0 ACABRO CC(C)C(=O)N1CC[C@]2(CCC[NH2+]2)C1 211337935 583440518 /nfs/dbraw/zinc/44/05/18/583440518.db2.gz MEGWJUCUCZGUKG-LLVKDONJSA-N 1 0 196.294 0.997 40 0 ACABRO CC(C)C(=O)N1CC[C@@]2(CCC[NH2+]2)C1 211337994 583440802 /nfs/dbraw/zinc/44/08/02/583440802.db2.gz MEGWJUCUCZGUKG-NSHDSACASA-N 1 0 196.294 0.997 40 0 ACABRO c1ccc(C[NH2+][C@H]2CCOC2)nc1 70964095 490018757 /nfs/dbraw/zinc/01/87/57/490018757.db2.gz ACZWPJLTWZFNIP-JTQLQIEISA-N 1 0 178.235 0.960 40 0 ACABRO CC(C)C1(C[NH3+])COC1 76572576 490023464 /nfs/dbraw/zinc/02/34/64/490023464.db2.gz YSFSJQZZESOLCN-UHFFFAOYSA-N 1 0 129.203 0.618 40 0 ACABRO C[C@@H]1CC[NH2+]C[C@@H]1C(=O)NC1CC1 217679267 490068657 /nfs/dbraw/zinc/06/86/57/490068657.db2.gz SIVKZNSHOZHLHS-APPZFPTMSA-N 1 0 182.267 0.511 40 0 ACABRO CC(C)NC(=O)[C@H]1C[NH2+]CC[C@H]1C 217679147 490068325 /nfs/dbraw/zinc/06/83/25/490068325.db2.gz DUFLFMSFXCHLET-BDAKNGLRSA-N 1 0 184.283 0.757 40 0 ACABRO C[C@@H]1CC[NH2+]C[C@H]1C(=O)NC1CC1 217679445 490068390 /nfs/dbraw/zinc/06/83/90/490068390.db2.gz SIVKZNSHOZHLHS-VXNVDRBHSA-N 1 0 182.267 0.511 40 0 ACABRO Cc1nc(Cl)cc(NCC[NH3+])n1 217678245 490068393 /nfs/dbraw/zinc/06/83/93/490068393.db2.gz RFKKRBGPZPJEKU-UHFFFAOYSA-N 1 0 186.646 0.809 40 0 ACABRO C[C@H]1CC[NH2+]C[C@H]1C(=O)N1CCCC1 217679912 490068472 /nfs/dbraw/zinc/06/84/72/490068472.db2.gz LPRMQFDXQQLJKA-VHSXEESVSA-N 1 0 196.294 0.854 40 0 ACABRO C[C@H]1CC[NH2+]C[C@@H]1C(=O)N1CCCC1 217679732 490068483 /nfs/dbraw/zinc/06/84/83/490068483.db2.gz LPRMQFDXQQLJKA-UWVGGRQHSA-N 1 0 196.294 0.854 40 0 ACABRO CC(C)NC(=O)[C@@H]1C[NH2+]CC[C@@H]1C 217678902 490068624 /nfs/dbraw/zinc/06/86/24/490068624.db2.gz DUFLFMSFXCHLET-DTWKUNHWSA-N 1 0 184.283 0.757 40 0 ACABRO C[C@@H]1CC[NH2+]C[C@H]1C(=O)N1CCCC1 217679825 490068636 /nfs/dbraw/zinc/06/86/36/490068636.db2.gz LPRMQFDXQQLJKA-NXEZZACHSA-N 1 0 196.294 0.854 40 0 ACABRO C[C@H]1CC[NH2+]C[C@H]1C(=O)NC1CC1 217679533 490068642 /nfs/dbraw/zinc/06/86/42/490068642.db2.gz SIVKZNSHOZHLHS-IONNQARKSA-N 1 0 182.267 0.511 40 0 ACABRO O[C@@H]1CCC[C@H]1[NH2+]CC1CCOCC1 82544724 491022236 /nfs/dbraw/zinc/02/22/36/491022236.db2.gz NACRLJMTUOFRFC-GHMZBOCLSA-N 1 0 199.294 0.916 40 0 ACABRO O[C@@H]1CCC[C@@H]1[NH2+]CC1CCOCC1 82544723 491022268 /nfs/dbraw/zinc/02/22/68/491022268.db2.gz NACRLJMTUOFRFC-WDEREUQCSA-N 1 0 199.294 0.916 40 0 ACABRO O[C@H]1CCC[C@H]1[NH2+]CC1CCOCC1 82544726 491022286 /nfs/dbraw/zinc/02/22/86/491022286.db2.gz NACRLJMTUOFRFC-MNOVXSKESA-N 1 0 199.294 0.916 40 0 ACABRO O[C@H]1CCC[C@@H]1[NH2+]CC1CCOCC1 82544725 491022353 /nfs/dbraw/zinc/02/23/53/491022353.db2.gz NACRLJMTUOFRFC-QWRGUYRKSA-N 1 0 199.294 0.916 40 0 ACABRO OC1C[NH+](CC2(O)CCCCC2)C1 83586359 491024749 /nfs/dbraw/zinc/02/47/49/491024749.db2.gz XQOOZCFJRUQRTH-UHFFFAOYSA-N 1 0 185.267 0.358 40 0 ACABRO Cc1cc(-n2cccn2)nc(NN)[nH+]1 87866929 491032450 /nfs/dbraw/zinc/03/24/50/491032450.db2.gz KSHFMTODZRMFLF-UHFFFAOYSA-N 1 0 190.210 0.256 40 0 ACABRO CC1(C)[C@@H]([NH3+])CC[C@H]1[NH3+] 203810816 491040357 /nfs/dbraw/zinc/04/03/57/491040357.db2.gz LMWUVNSDFYGNLV-OLQVQODUSA-N 1 0 128.219 0.461 40 0 ACABRO Cc1ccc2c(n1)NC(=O)[C@@H]([NH3+])C2 199902345 491040217 /nfs/dbraw/zinc/04/02/17/491040217.db2.gz AYKCTYHPYKKZHV-ZETCQYMHSA-N 1 0 177.207 0.212 40 0 ACABRO OCCCC[NH2+]C1CSC1 306209551 491046628 /nfs/dbraw/zinc/04/66/28/491046628.db2.gz CFTQECPOYBCMCK-UHFFFAOYSA-N 1 0 161.270 0.464 40 0 ACABRO COCCC[NH2+]C1CSC1 306283528 491047890 /nfs/dbraw/zinc/04/78/90/491047890.db2.gz IXITYZKZTXTEFF-UHFFFAOYSA-N 1 0 161.270 0.728 40 0 ACABRO C[N@H+](CC1(C)CC1)[C@@H]1CCNC1=O 307281563 491060078 /nfs/dbraw/zinc/06/00/78/491060078.db2.gz HHLOSZUBBLHLSS-MRVPVSSYSA-N 1 0 182.267 0.607 40 0 ACABRO C[N@H+](CC1(C)CC1)[C@H]1CCNC1=O 307281564 491060216 /nfs/dbraw/zinc/06/02/16/491060216.db2.gz HHLOSZUBBLHLSS-QMMMGPOBSA-N 1 0 182.267 0.607 40 0 ACABRO C[C@]1(O)CC[N@H+](CC2(F)CC2)C1 307724096 491069088 /nfs/dbraw/zinc/06/90/88/491069088.db2.gz XGMMWJAHHKZYRL-QMMMGPOBSA-N 1 0 173.231 0.945 40 0 ACABRO C[C@@]1(O)CC[N@H+](CC2(F)CC2)C1 307724095 491069120 /nfs/dbraw/zinc/06/91/20/491069120.db2.gz XGMMWJAHHKZYRL-MRVPVSSYSA-N 1 0 173.231 0.945 40 0 ACABRO C[C@@H](CCO)C[NH2+]C1CSC1 307865760 491070798 /nfs/dbraw/zinc/07/07/98/491070798.db2.gz JHBGMNDXOOMKAJ-ZETCQYMHSA-N 1 0 175.297 0.710 40 0 ACABRO C[C@H](CCO)C[NH2+]C1CSC1 307865759 491070852 /nfs/dbraw/zinc/07/08/52/491070852.db2.gz JHBGMNDXOOMKAJ-SSDOTTSWSA-N 1 0 175.297 0.710 40 0 ACABRO COC[C@H](O)CC[NH2+]C1CSC1 307976494 491074085 /nfs/dbraw/zinc/07/40/85/491074085.db2.gz LLPOZQJLLHYMQL-MRVPVSSYSA-N 1 0 191.296 0.089 40 0 ACABRO COC[C@@H](O)CC[NH2+]C1CSC1 307976495 491074115 /nfs/dbraw/zinc/07/41/15/491074115.db2.gz LLPOZQJLLHYMQL-QMMMGPOBSA-N 1 0 191.296 0.089 40 0 ACABRO OCCOCCC[NH2+]C1CSC1 308074151 491077659 /nfs/dbraw/zinc/07/76/59/491077659.db2.gz DMFQBIIONVZZIU-UHFFFAOYSA-N 1 0 191.296 0.090 40 0 ACABRO COC[C@](C)(O)C[NH2+]C1CSC1 308142649 491080185 /nfs/dbraw/zinc/08/01/85/491080185.db2.gz IDXKMIDJGUWLAO-MRVPVSSYSA-N 1 0 191.296 0.089 40 0 ACABRO COC[C@@](C)(O)C[NH2+]C1CSC1 308142652 491080265 /nfs/dbraw/zinc/08/02/65/491080265.db2.gz IDXKMIDJGUWLAO-QMMMGPOBSA-N 1 0 191.296 0.089 40 0 ACABRO CCC[NH+]1CCC([NH3+])(C(=O)[O-])CC1 19433419 1188766912 /nfs/dbraw/zinc/76/69/12/1188766912.db2.gz AIJKZYKSKZUUHO-UHFFFAOYSA-N 1 0 186.255 0.274 40 0 ACABRO C1C[NH2+][C@H](N2CCCC2)C1 78219881 1188776272 /nfs/dbraw/zinc/77/62/72/1188776272.db2.gz REXWLSPSBZTKRC-MRVPVSSYSA-N 1 0 140.230 0.792 40 0 ACABRO COC(=O)C1CC(CC[NH3+])C1 215478398 1188786316 /nfs/dbraw/zinc/78/63/16/1188786316.db2.gz SCBRQSXIBCCDAN-UHFFFAOYSA-N 1 0 157.213 0.534 40 0 ACABRO C[N@@H+]1CC[C@H](Oc2cnccn2)C1 26652424 697619075 /nfs/dbraw/zinc/61/90/75/697619075.db2.gz UNXIPJPPJVAHQX-QMMMGPOBSA-N 1 0 179.223 0.560 40 0 ACABRO C[C@@]1([NH2+]Cc2cnc[nH]2)CCOC1 160189327 697660399 /nfs/dbraw/zinc/66/03/99/697660399.db2.gz APJSUFBHZYDWPL-SECBINFHSA-N 1 0 181.239 0.678 40 0 ACABRO C[C@]1([NH2+]Cc2cnc[nH]2)CCOC1 160189181 697660561 /nfs/dbraw/zinc/66/05/61/697660561.db2.gz APJSUFBHZYDWPL-VIFPVBQESA-N 1 0 181.239 0.678 40 0 ACABRO CN(C)[Si](C)[NH+](C)C 195816213 697679647 /nfs/dbraw/zinc/67/96/47/697679647.db2.gz CHSRTMNPWKRPHT-UHFFFAOYSA-N 1 0 131.275 0.228 40 0 ACABRO CC[S@](=O)CC[NH2+]C1CSC1 378968640 697795816 /nfs/dbraw/zinc/79/58/16/697795816.db2.gz DQUXKYFOKORGGT-NSHDSACASA-N 1 0 193.337 0.460 40 0 ACABRO CC[S@@](=O)CC[NH2+]C1CSC1 378968532 697795922 /nfs/dbraw/zinc/79/59/22/697795922.db2.gz DQUXKYFOKORGGT-LLVKDONJSA-N 1 0 193.337 0.460 40 0 ACABRO CNC(=O)N1C[C@@H](C)[C@H](CC[NH3+])C1 723891688 698074728 /nfs/dbraw/zinc/07/47/28/698074728.db2.gz PDFWNZVTPARUPJ-HTQZYQBOSA-N 1 0 185.271 0.243 40 0 ACABRO CCCn1ccc(CC[NH3+])n1 96524130 325613285 /nfs/dbraw/zinc/61/32/85/325613285.db2.gz DGUPXBAPCYVVGF-UHFFFAOYSA-N 1 0 153.229 0.794 40 0 ACABRO CC=CC[n+]1ccn(C)c1 220948834 325628872 /nfs/dbraw/zinc/62/88/72/325628872.db2.gz RMMIZIIJZDMJRG-ONEGZZNKSA-N 1 0 137.206 0.889 40 0 ACABRO [NH3+]C[C@H](n1ccnn1)C(F)(F)F 221287822 325628879 /nfs/dbraw/zinc/62/88/79/325628879.db2.gz NGEYNYZDROQLTA-BYPYZUCNSA-N 1 0 180.133 0.340 40 0 ACABRO Nc1nc(N2CCCCC2)nc(N)[nH+]1 1673371 132179596 /nfs/dbraw/zinc/17/95/96/132179596.db2.gz JHEVYCHGBRFPEO-UHFFFAOYSA-N 1 0 194.242 0.026 40 0 ACABRO NNc1ccc(N2CCCCC2)n[nH+]1 2585643 132179962 /nfs/dbraw/zinc/17/99/62/132179962.db2.gz ZUTZIMYUEFESGE-UHFFFAOYSA-N 1 0 193.254 0.753 40 0 in-vitro ACABRO [NH3+]CCN1C(=O)CCc2ccccc21 19261000 132183575 /nfs/dbraw/zinc/18/35/75/132183575.db2.gz RWWRGTMRGWDDLO-UHFFFAOYSA-N 1 0 190.246 0.925 40 0 ACABRO c1ccc2c(c1)NC[C@@H]1C[NH2+]CCN21 26146800 132185634 /nfs/dbraw/zinc/18/56/34/132185634.db2.gz PVOSECZBLPUJLZ-VIFPVBQESA-N 1 0 189.262 0.890 40 0 ACABRO Nc1c[nH+]ccc1N1CCC(O)CC1 20370404 132185774 /nfs/dbraw/zinc/18/57/74/132185774.db2.gz LAFDDVWXRNFACS-UHFFFAOYSA-N 1 0 193.250 0.625 40 0 ACABRO c1ccc2c(c1)NC[C@H]1C[NH2+]CCN21 26146808 132185840 /nfs/dbraw/zinc/18/58/40/132185840.db2.gz PVOSECZBLPUJLZ-SECBINFHSA-N 1 0 189.262 0.890 40 0 ACABRO NNc1cc(N2CCCCC2)nc[nH+]1 25493132 132185942 /nfs/dbraw/zinc/18/59/42/132185942.db2.gz GNMVDRDYUPNLKB-UHFFFAOYSA-N 1 0 193.254 0.753 40 0 ACABRO O=Cc1cccnc1N1CC[NH2+]CC1 26898924 132186862 /nfs/dbraw/zinc/18/68/62/132186862.db2.gz MGQDWKRTYGEMPT-UHFFFAOYSA-N 1 0 191.234 0.304 40 0 ACABRO Nc1c[nH+]ccc1N1CCC[C@H](O)C1 35612344 132187507 /nfs/dbraw/zinc/18/75/07/132187507.db2.gz SFEFTKKYPGTSJX-QMMMGPOBSA-N 1 0 193.250 0.625 40 0 ACABRO Nc1c[nH+]ccc1N1CCC[C@@H](O)C1 35612347 132187668 /nfs/dbraw/zinc/18/76/68/132187668.db2.gz SFEFTKKYPGTSJX-MRVPVSSYSA-N 1 0 193.250 0.625 40 0 ACABRO C[C@@H]1CN(c2ncccn2)CC[NH2+]1 39114087 132189278 /nfs/dbraw/zinc/18/92/78/132189278.db2.gz NCORXGRXMXIUCY-MRVPVSSYSA-N 1 0 178.239 0.275 40 0 ACABRO C[C@H]1CN(c2ncccn2)CC[NH2+]1 39114086 132189355 /nfs/dbraw/zinc/18/93/55/132189355.db2.gz NCORXGRXMXIUCY-QMMMGPOBSA-N 1 0 178.239 0.275 40 0 ACABRO Nc1cccc(N2CC[NH2+]CC2)n1 39114088 132189435 /nfs/dbraw/zinc/18/94/35/132189435.db2.gz NNIRRALERIJINU-UHFFFAOYSA-N 1 0 178.239 0.073 40 0 ACABRO [NH3+]C[C@H]1CN(c2ccccc2)CCN1 39115475 132189626 /nfs/dbraw/zinc/18/96/26/132189626.db2.gz MKCNTXJOEJEWRY-JTQLQIEISA-N 1 0 191.278 0.424 40 0 in-vitro ACABRO [NH3+]C[C@@H]1CN(c2ccccc2)CCN1 39115474 132189645 /nfs/dbraw/zinc/18/96/45/132189645.db2.gz MKCNTXJOEJEWRY-SNVBAGLBSA-N 1 0 191.278 0.424 40 0 in-vitro ACABRO Oc1cccnc1N1CC[NH2+]CC1 40434843 132189909 /nfs/dbraw/zinc/18/99/09/132189909.db2.gz YDFAARBNLDLCGB-UHFFFAOYSA-N 1 0 179.223 0.197 40 0 ACABRO O=Cc1ccc(N2CC[NH2+]CC2)nc1 40538653 132190516 /nfs/dbraw/zinc/19/05/16/132190516.db2.gz MGVFUNNLLQJZKP-UHFFFAOYSA-N 1 0 191.234 0.304 40 0 ACABRO C[NH2+]C1CCN(c2ccncn2)CC1 40862587 132190880 /nfs/dbraw/zinc/19/08/80/132190880.db2.gz QZKFDXHRJQZLEX-UHFFFAOYSA-N 1 0 192.266 0.665 40 0 ACABRO OCc1ccc(N2CC[NH2+]CC2)cc1 44063021 132191303 /nfs/dbraw/zinc/19/13/03/132191303.db2.gz KIXOTMSDWREREV-UHFFFAOYSA-N 1 0 192.262 0.589 40 0 ACABRO OCc1ccccc1N1CC[NH2+]CC1 44063018 132191341 /nfs/dbraw/zinc/19/13/41/132191341.db2.gz BNQWOCMZRVUREJ-UHFFFAOYSA-N 1 0 192.262 0.589 40 0 ACABRO [NH3+][C@H]1CCCN(c2cccnn2)C1 52831560 132192676 /nfs/dbraw/zinc/19/26/76/132192676.db2.gz HTGWIKVWARFXLJ-QMMMGPOBSA-N 1 0 178.239 0.404 40 0 in-vitro ACABRO C[C@@H]1C[NH2+]CCN1c1ncccn1 54375213 132192768 /nfs/dbraw/zinc/19/27/68/132192768.db2.gz IDWXNTFOHMAFNL-MRVPVSSYSA-N 1 0 178.239 0.275 40 0 ACABRO [NH3+]C1CCN(c2cncnc2)CC1 52886656 132192850 /nfs/dbraw/zinc/19/28/50/132192850.db2.gz SLDHEZMDYDQBMS-UHFFFAOYSA-N 1 0 178.239 0.404 40 0 ACABRO [NH3+][C@@H]1CCCN(c2cccnn2)C1 52831562 132192859 /nfs/dbraw/zinc/19/28/59/132192859.db2.gz HTGWIKVWARFXLJ-MRVPVSSYSA-N 1 0 178.239 0.404 40 0 in-vitro ACABRO C[C@H]1C[NH2+]CCN1c1ncccn1 54375215 132193139 /nfs/dbraw/zinc/19/31/39/132193139.db2.gz IDWXNTFOHMAFNL-QMMMGPOBSA-N 1 0 178.239 0.275 40 0 ACABRO CCOCc1c(C[NH3+])cnn1C 408715237 133441649 /nfs/dbraw/zinc/44/16/49/133441649.db2.gz AAAHDDRCUVXDQT-UHFFFAOYSA-N 1 0 169.228 0.415 40 0 ACABRO OCCOCC[NH2+]Cc1ccccc1 15416476 136407619 /nfs/dbraw/zinc/40/76/19/136407619.db2.gz RUWCLYHXAOHIRI-UHFFFAOYSA-N 1 0 195.262 0.785 40 0 ACABRO COC(=O)[C@@H]1C[NH2+]C[C@@H]1C1CC1 143994479 136414562 /nfs/dbraw/zinc/41/45/62/136414562.db2.gz HCMJOTMAYTXGHE-HTQZYQBOSA-N 1 0 169.224 0.405 40 0 ACABRO C[C@H]([NH3+])[C@@H](O)c1ccc(O)cc1 154802 342928935 /nfs/dbraw/zinc/92/89/35/342928935.db2.gz JAYBQRKXEFDRER-IMTBSYHQSA-N 1 0 167.208 0.773 40 0 biogenic,in-vitro ACABRO C[C@H]([NH3+])[C@H](O)c1ccc(O)cc1 154799 342928976 /nfs/dbraw/zinc/92/89/76/342928976.db2.gz JAYBQRKXEFDRER-RCOVLWMOSA-N 1 0 167.208 0.773 40 0 biogenic,in-vitro ACABRO C[NH+](C)C[C@@H](O)COCc1ccco1 158001 342929268 /nfs/dbraw/zinc/92/92/68/342929268.db2.gz SMBXJZFFUCGIIS-SECBINFHSA-N 1 0 199.250 0.719 40 0 in-vitro ACABRO CCCC1=[N+](N)CCn2cccc21 337519 342934374 /nfs/dbraw/zinc/93/43/74/342934374.db2.gz HUZYPZQBAIEBPH-UHFFFAOYSA-N 1 0 178.259 0.841 40 0 ACABRO C[NH+](C)CCC(=O)C1CC1 1651875 342954566 /nfs/dbraw/zinc/95/45/66/342954566.db2.gz QPLWVAAWUVMODW-UHFFFAOYSA-N 1 0 141.214 0.917 40 0 ACABRO CCc1ccc(C)[n+](N)c1 1680219 342957552 /nfs/dbraw/zinc/95/75/52/342957552.db2.gz QWBMSMOTTBQZJC-UHFFFAOYSA-N 1 0 137.206 0.559 40 0 ACABRO CCC[NH2+][C@@H](C)[C@@H](C)O 1669843 342955958 /nfs/dbraw/zinc/95/59/58/342955958.db2.gz AGCVGLMUNYEEOA-NKWVEPMBSA-N 1 0 131.219 0.755 40 0 ACABRO CCC[NH2+][C@@H](C)[C@H](C)O 1669845 342956003 /nfs/dbraw/zinc/95/60/03/342956003.db2.gz AGCVGLMUNYEEOA-BQBZGAKWSA-N 1 0 131.219 0.755 40 0 ACABRO C[C@H]1[C@H](O)C[N@@H+]1C(C)(C)C 1754573 342963838 /nfs/dbraw/zinc/96/38/38/342963838.db2.gz XIKNVZCYMOPOSS-NKWVEPMBSA-N 1 0 143.230 0.850 40 0 ACABRO CC1(C)OC[C@@H](COCCC[NH3+])O1 4298890 342990464 /nfs/dbraw/zinc/99/04/64/342990464.db2.gz ALTVLQHLIFBSJJ-MRVPVSSYSA-N 1 0 189.255 0.503 40 0 ACABRO C[C@H]1C[C@H](O)CC(C)(C)[NH2+]1 4299075 342990466 /nfs/dbraw/zinc/99/04/66/342990466.db2.gz ONDFBGMLXISNCV-BQBZGAKWSA-N 1 0 143.230 0.898 40 0 ACABRO C[C@H]1C[C@H]2CC[C@]1(CO)C[NH2+]2 4962511 342996881 /nfs/dbraw/zinc/99/68/81/342996881.db2.gz KDJLYTHCEGBLIT-DJLDLDEBSA-N 1 0 155.241 0.757 40 0 ACABRO Cc1cccc(C)[n+]1N 4946223 342996894 /nfs/dbraw/zinc/99/68/94/342996894.db2.gz YPWKWMHKIFCLDM-UHFFFAOYSA-N 1 0 123.179 0.305 40 0 ACABRO CN1CC[C@@H]2CCCC[N@@H+]2CC1=O 4962033 342996898 /nfs/dbraw/zinc/99/68/98/342996898.db2.gz NMHUKABQLSIYLC-VIFPVBQESA-N 1 0 182.267 0.703 40 0 ACABRO C[NH+](C)[C@H]1[C@H](CO)[C@H](CO)C1(C)C 5340756 343001729 /nfs/dbraw/zinc/00/17/29/343001729.db2.gz WUUMDPOMYPNVDN-VGMNWLOBSA-N 1 0 187.283 0.173 40 0 ACABRO CC1=NN(C(N)=[NH2+])[C@@](C)(O)C1(C)C 5416529 343002412 /nfs/dbraw/zinc/00/24/12/343002412.db2.gz SBKGTRLCJABSFB-QMMMGPOBSA-N 1 0 184.243 0.306 40 0 ACABRO CC1=C[N+](=O)C(C)(C)[C@@H](O)N1O 5701451 343006744 /nfs/dbraw/zinc/00/67/44/343006744.db2.gz VMBRMAZEQHFSCP-ZCFIWIBFSA-N 1 0 173.192 0.428 40 0 ACABRO Cc1cccn1CC[NH3+] 5885720 343009202 /nfs/dbraw/zinc/00/92/02/343009202.db2.gz ANGBOGQCHZMPSA-UHFFFAOYSA-N 1 0 124.187 0.755 40 0 ACABRO CC1(C)C[C@@]2(C)[NH2+]CCN2C(=S)N1 6634210 343015531 /nfs/dbraw/zinc/01/55/31/343015531.db2.gz CZRQBZCRPYXRLZ-VIFPVBQESA-N 1 0 199.323 0.665 40 0 ACABRO CCC[NH+](C[C@@H](C)O)C[C@@H](C)O 6757286 343016414 /nfs/dbraw/zinc/01/64/14/343016414.db2.gz VSUZYIMAWHNPOP-RKDXNWHRSA-N 1 0 175.272 0.460 40 0 ACABRO Nc1nc(N)c2c([nH+]1)CCCCC2 6855151 343016762 /nfs/dbraw/zinc/01/67/62/343016762.db2.gz JCOWDXJJXHEPHO-UHFFFAOYSA-N 1 0 178.239 0.910 40 0 ACABRO C[NH2+]CCCNCc1ccccn1 6871655 343016769 /nfs/dbraw/zinc/01/67/69/343016769.db2.gz GFONSQOSJOSGED-UHFFFAOYSA-N 1 0 179.267 0.781 40 0 ACABRO CC[C@@H]1C[NH2+]1 8613030 343019016 /nfs/dbraw/zinc/01/90/16/343019016.db2.gz CSWPOLMVXVBCSV-SCSAIBSYSA-N 1 0 71.123 0.368 40 0 ACABRO CC[C@H](C)n1cc(C[NH2+]CCO)cn1 12398063 343030126 /nfs/dbraw/zinc/03/01/26/343030126.db2.gz IYUZMSKURKXQBA-VIFPVBQESA-N 1 0 197.282 0.936 40 0 ACABRO C[NH+](C)CCNC(=O)C(C)(C)C 11639107 343024081 /nfs/dbraw/zinc/02/40/81/343024081.db2.gz BICHVPXRKHJGCF-UHFFFAOYSA-N 1 0 172.272 0.710 40 0 ACABRO C[C@H]([NH3+])C(=S)N1CCCC1 13529569 343035620 /nfs/dbraw/zinc/03/56/20/343035620.db2.gz JUPUJRCJICHRIW-LURJTMIESA-N 1 0 158.270 0.757 40 0 ACABRO CCCCC/C=C/[C@@H](O)[C@@H]([NH3+])CO 13515251 343035650 /nfs/dbraw/zinc/03/56/50/343035650.db2.gz SVBOJQHSJYZATL-LOSXEJPUSA-N 1 0 187.283 0.803 40 0 in-vitro ACABRO CCCC[C@H]([NH3+])C(=O)NC 13550650 343036466 /nfs/dbraw/zinc/03/64/66/343036466.db2.gz LIWNVVQJSOCDPV-LURJTMIESA-N 1 0 144.218 0.250 40 0 ACABRO C[C@H]1C[NH2+][C@@H]2CCC[C@@H]2O1 18504275 343048411 /nfs/dbraw/zinc/04/84/11/343048411.db2.gz XPEYZSODBOTKKV-RNJXMRFFSA-N 1 0 141.214 0.916 40 0 ACABRO C[N@@H+]1CCc2n[nH]cc2C1 18560587 343048877 /nfs/dbraw/zinc/04/88/77/343048877.db2.gz DHDQYAUOOBDRMG-UHFFFAOYSA-N 1 0 137.186 0.398 40 0 ACABRO Cc1ccc2c(n1)C[NH2+]C2 18531868 343048935 /nfs/dbraw/zinc/04/89/35/343048935.db2.gz VLWUYOSNRINVJN-UHFFFAOYSA-N 1 0 134.182 0.993 40 0 ACABRO CC1(C)CN(CCO)C(C)(C)C[NH2+]1 19366423 343053214 /nfs/dbraw/zinc/05/32/14/343053214.db2.gz ZGXHBQQSNZPDEH-UHFFFAOYSA-N 1 0 186.299 0.441 40 0 ACABRO CN(C)C[C@@H]1[C@H](O)C2CC[NH+]1CC2 19366220 343053519 /nfs/dbraw/zinc/05/35/19/343053519.db2.gz QCSQYKDYQANCJV-NXEZZACHSA-N 1 0 184.283 0.003 40 0 ACABRO CC[C@H](C)[NH2+]CCN 19370461 343053964 /nfs/dbraw/zinc/05/39/64/343053964.db2.gz WXBCLRGRESBFRV-LURJTMIESA-N 1 0 116.208 0.333 40 0 ACABRO CCC[NH+]1CCC(NN)CC1 19391473 343053995 /nfs/dbraw/zinc/05/39/95/343053995.db2.gz CBVFADKGAIDQAO-UHFFFAOYSA-N 1 0 157.261 0.324 40 0 ACABRO CNC(=O)[C@H]1CCC[C@H](C)[NH2+]1 19434500 343055216 /nfs/dbraw/zinc/05/52/16/343055216.db2.gz IJZPHJGVLWMUSY-NKWVEPMBSA-N 1 0 156.229 0.263 40 0 ACABRO C[C@H]([NH3+])C(=O)Nc1cccnc1 19431712 343055218 /nfs/dbraw/zinc/05/52/18/343055218.db2.gz IWGZJAJTQVBWLU-LURJTMIESA-N 1 0 165.196 0.367 40 0 ACABRO CNC(=O)c1cc([C@@H]2CCC[NH2+]2)[nH]n1 19686741 343058564 /nfs/dbraw/zinc/05/85/64/343058564.db2.gz UNZSVINSQLJLNP-LURJTMIESA-N 1 0 194.238 0.194 40 0 ACABRO CCCC(=O)N1CCC[N@H+](C)CC1 20495700 343073915 /nfs/dbraw/zinc/07/39/15/343073915.db2.gz RIKRLAKUJSMOCA-UHFFFAOYSA-N 1 0 184.283 0.951 40 0 ACABRO CN(C)C(=O)C[NH2+]Cc1cccnc1 20566708 343074390 /nfs/dbraw/zinc/07/43/90/343074390.db2.gz VNXNHLSVPGCMAW-UHFFFAOYSA-N 1 0 193.250 0.259 40 0 ACABRO CC1(C)C[NH2+][C@@H](CO)CS1 20380764 343072341 /nfs/dbraw/zinc/07/23/41/343072341.db2.gz KOOCQTAKBNHSTB-LURJTMIESA-N 1 0 161.270 0.462 40 0 ACABRO C[C@H]1CC[C@H]2NCC[NH2+][C@H]2C1 22579103 343081917 /nfs/dbraw/zinc/08/19/17/343081917.db2.gz GMSZNXUWXJEGNT-YIZRAAEISA-N 1 0 154.257 0.736 40 0 ACABRO CC(C)N1CC[C@]2(CCC[NH2+]C2)C1=O 23508807 343083912 /nfs/dbraw/zinc/08/39/12/343083912.db2.gz PLEIPYGKMVZPFM-NSHDSACASA-N 1 0 196.294 0.997 40 0 ACABRO Cc1nnc(NC(=O)CC[NH3+])s1 31959006 343094913 /nfs/dbraw/zinc/09/49/13/343094913.db2.gz JPNULBRFZYETAQ-UHFFFAOYSA-N 1 0 186.240 0.134 40 0 ACABRO Cc1ccnc2[nH]c(C[NH3+])nc12 26460077 343088204 /nfs/dbraw/zinc/08/82/04/343088204.db2.gz OTAAMTMDSBAENY-UHFFFAOYSA-N 1 0 162.196 0.725 40 0 ACABRO Cc1nn(C)cc1-c1cc(C[NH3+])no1 26545433 343090057 /nfs/dbraw/zinc/09/00/57/343090057.db2.gz YYAOHTCETYBQKG-UHFFFAOYSA-N 1 0 192.222 0.842 40 0 ACABRO CCCCOC[C@@H](O)C[NH3+] 26894940 343090457 /nfs/dbraw/zinc/09/04/57/343090457.db2.gz OQUPTZQPAWAAMK-ZETCQYMHSA-N 1 0 147.218 0.123 40 0 ACABRO CC(C)N(Cc1ccco1)C(=O)C[NH3+] 32009361 343097154 /nfs/dbraw/zinc/09/71/54/343097154.db2.gz BHJSBXSGGYSJAX-UHFFFAOYSA-N 1 0 196.250 0.975 40 0 ACABRO Cc1cc(N)ncc1C[NH3+] 33966393 343108662 /nfs/dbraw/zinc/10/86/62/343108662.db2.gz YYCHPXKRSSCCMO-UHFFFAOYSA-N 1 0 137.186 0.431 40 0 ACABRO CC[C@H](O)[C@H]1CCC[NH2+]1 33961371 343108678 /nfs/dbraw/zinc/10/86/78/343108678.db2.gz LFTVAAQLOUXONP-RQJHMYQMSA-N 1 0 129.203 0.509 40 0 ACABRO CC(C)[C@@H]([NH3+])[C@H](C)O 34195380 343113240 /nfs/dbraw/zinc/11/32/40/343113240.db2.gz FIRTUOPMCHUEIX-NTSWFWBYSA-N 1 0 117.192 0.351 40 0 ACABRO Cc1cc(C)nc(C(N)=[NH2+])c1 34257770 343114923 /nfs/dbraw/zinc/11/49/23/343114923.db2.gz KXBHFWLWBRGANM-UHFFFAOYSA-N 1 0 149.197 0.983 40 0 ACABRO CC[C@@H](C[NH3+])c1c[nH]cn1 34075440 343109835 /nfs/dbraw/zinc/10/98/35/343109835.db2.gz ZZGGVEFCEXALSN-LURJTMIESA-N 1 0 139.202 0.862 40 0 ACABRO C[NH+](C)C[C@@H]1COCCC1=O 34446498 343119401 /nfs/dbraw/zinc/11/94/01/343119401.db2.gz WORGLPABEQEWTL-SSDOTTSWSA-N 1 0 157.213 0.154 40 0 ACABRO CCC(=O)[C@@H]1CCC[NH2+]1 34743465 343124427 /nfs/dbraw/zinc/12/44/27/343124427.db2.gz VZOCHZFQIYOLNB-LURJTMIESA-N 1 0 127.187 0.718 40 0 ACABRO CCC1=NO[C@@H](C[NH2+]C)C1 35655737 343135985 /nfs/dbraw/zinc/13/59/85/343135985.db2.gz ZMITXKSKRXRCSG-SSDOTTSWSA-N 1 0 142.202 0.761 40 0 ACABRO Cc1cccc([C@@H](N)C[NH3+])c1 35677073 343136511 /nfs/dbraw/zinc/13/65/11/343136511.db2.gz KSGIWSUMFUGARX-VIFPVBQESA-N 1 0 150.225 0.954 40 0 ACABRO C[C@H](C[NH3+])Oc1ccccn1 35287228 343131943 /nfs/dbraw/zinc/13/19/43/343131943.db2.gz CGMFSXWWICXGTN-SSDOTTSWSA-N 1 0 152.197 0.808 40 0 ACABRO CCCC(=O)N1CC[C@H]2C[NH2+]C[C@H]21 36236778 343142321 /nfs/dbraw/zinc/14/23/21/343142321.db2.gz RKMYDWVHAYOGSO-DTWKUNHWSA-N 1 0 182.267 0.607 40 0 ACABRO CCC(=O)N1CC[C@H]2C[NH2+]C[C@H]21 36236597 343142336 /nfs/dbraw/zinc/14/23/36/343142336.db2.gz DGIZWCQAEXKTTL-JGVFFNPUSA-N 1 0 168.240 0.217 40 0 ACABRO CN(C)CC[NH2+]C1CCOCC1 36303702 343143492 /nfs/dbraw/zinc/14/34/92/343143492.db2.gz HCQUCTRCIBKUJY-UHFFFAOYSA-N 1 0 172.272 0.317 40 0 ACABRO CC(C)[NH2+]Cc1cnccn1 36947927 343155812 /nfs/dbraw/zinc/15/58/12/343155812.db2.gz IFAIVVIARDSVAT-UHFFFAOYSA-N 1 0 151.213 0.975 40 0 ACABRO CCCC[C@H]([NH3+])C(=O)NCCOC 37480380 343170679 /nfs/dbraw/zinc/17/06/79/343170679.db2.gz SRBUEYRTKBPCBJ-QMMMGPOBSA-N 1 0 188.271 0.267 40 0 ACABRO CN1CC[NH+]([C@@H]2CCCC[C@@H]2O)CC1 37490555 343172186 /nfs/dbraw/zinc/17/21/86/343172186.db2.gz XNPIZFXPYIILPL-MNOVXSKESA-N 1 0 198.310 0.537 40 0 ACABRO C[NH2+]C1CCN(CCOC)CC1 37242059 343163842 /nfs/dbraw/zinc/16/38/42/343163842.db2.gz VJZQYUJQCBIQOR-UHFFFAOYSA-N 1 0 172.272 0.317 40 0 in-vitro ACABRO Cc1cccc([C@@H]([NH3+])C(N)=O)c1 37870601 343178975 /nfs/dbraw/zinc/17/89/75/343178975.db2.gz NBDYFZMEZYZBDY-MRVPVSSYSA-N 1 0 164.208 0.480 40 0 ACABRO CC[C@](C)(CO)[NH2+]C 38120961 343184918 /nfs/dbraw/zinc/18/49/18/343184918.db2.gz FMNCPRRHOHJMAG-ZCFIWIBFSA-N 1 0 117.192 0.367 40 0 ACABRO C[NH2+]C1(CO)CCCC1 38121077 343185327 /nfs/dbraw/zinc/18/53/27/343185327.db2.gz HHNUGMYIQYDOSH-UHFFFAOYSA-N 1 0 129.203 0.511 40 0 in-vitro ACABRO CCC(=O)N1CC[NH2+][C@@H](C)C1 38995704 343192694 /nfs/dbraw/zinc/19/26/94/343192694.db2.gz JZKIXISHGUQIMN-ZETCQYMHSA-N 1 0 156.229 0.217 40 0 ACABRO Cc1ncc(C[NH3+])c(C)n1 39053328 343194293 /nfs/dbraw/zinc/19/42/93/343194293.db2.gz AZLLDOSXNXEFOU-UHFFFAOYSA-N 1 0 137.186 0.552 40 0 ACABRO Cc1nccc(NN)[nH+]1 39053117 343194328 /nfs/dbraw/zinc/19/43/28/343194328.db2.gz KNVSBPFSYSUJOT-UHFFFAOYSA-N 1 0 124.147 0.071 40 0 ACABRO C[C@H]1CN(C(=O)C(C)(C)C)CC[NH2+]1 39114477 343201185 /nfs/dbraw/zinc/20/11/85/343201185.db2.gz XCVMVRBLFPBDIN-QMMMGPOBSA-N 1 0 184.283 0.853 40 0 ACABRO O[C@@H]1CCC[N@@H+]2CCCC[C@H]12 39206691 343206081 /nfs/dbraw/zinc/20/60/81/343206081.db2.gz MTVNMVKUNMOINI-RKDXNWHRSA-N 1 0 155.241 0.996 40 0 ACABRO O[C@H]1CCC[N@@H+]2CCCC[C@H]12 39206693 343206093 /nfs/dbraw/zinc/20/60/93/343206093.db2.gz MTVNMVKUNMOINI-BDAKNGLRSA-N 1 0 155.241 0.996 40 0 ACABRO CO[C@@H](C)C[NH+](C)C 39212591 343206462 /nfs/dbraw/zinc/20/64/62/343206462.db2.gz ZIRGTVGIHYFMDZ-LURJTMIESA-N 1 0 117.192 0.583 40 0 ACABRO C[C@H]1CC[N@H+](CCN)C1 40717017 343221970 /nfs/dbraw/zinc/22/19/70/343221970.db2.gz DXDQFNSYQQZGCG-ZETCQYMHSA-N 1 0 128.219 0.287 40 0 in-vitro ACABRO Cc1c(O)c(=O)ccn1CC[NH+](C)C 40847970 343223236 /nfs/dbraw/zinc/22/32/36/343223236.db2.gz BWBVRGRDYWQFRK-UHFFFAOYSA-N 1 0 196.250 0.424 40 0 ACABRO Cc1cc(NC(=O)[C@@H](C)[NH3+])n(C)n1 42238446 343239160 /nfs/dbraw/zinc/23/91/60/343239160.db2.gz ONEAEHRAJPTGEE-ZCFIWIBFSA-N 1 0 182.227 0.014 40 0 ACABRO CN1CC[C@@H]([NH2+]Cc2cnn(C)c2)C1 42544906 343245626 /nfs/dbraw/zinc/24/56/26/343245626.db2.gz MVIVVVBZRYNNRG-SNVBAGLBSA-N 1 0 194.282 0.214 40 0 ACABRO CN1CC[C@H]([NH2+]Cc2cnn(C)c2)C1 42544908 343245692 /nfs/dbraw/zinc/24/56/92/343245692.db2.gz MVIVVVBZRYNNRG-JTQLQIEISA-N 1 0 194.282 0.214 40 0 ACABRO CN1CC[C@@H]([NH2+]Cc2cccnc2)C1 42543938 343245729 /nfs/dbraw/zinc/24/57/29/343245729.db2.gz IQNOHLKERTUKRR-LLVKDONJSA-N 1 0 191.278 0.875 40 0 ACABRO CC(C)[NH2+][C@H]1CCN(C)C1 42544414 343245731 /nfs/dbraw/zinc/24/57/31/343245731.db2.gz MZLMGWQXOIZRMW-QMMMGPOBSA-N 1 0 142.246 0.689 40 0 ACABRO C[C@H]([NH3+])[C@H](O)C(C)(C)C 43297050 343250842 /nfs/dbraw/zinc/25/08/42/343250842.db2.gz ATYMCZHXTLXHNA-WDSKDSINSA-N 1 0 131.219 0.741 40 0 ACABRO C[C@H]([NH3+])[C@@H](O)C(C)(C)C 43297052 343250877 /nfs/dbraw/zinc/25/08/77/343250877.db2.gz ATYMCZHXTLXHNA-NTSWFWBYSA-N 1 0 131.219 0.741 40 0 ACABRO Cn1cc[n+](C(F)F)c1 43879539 343260020 /nfs/dbraw/zinc/26/00/20/343260020.db2.gz TVBWRWCCKDQROX-UHFFFAOYSA-N 1 0 133.121 0.708 40 0 ACABRO Cc1c(C[C@@H](C)[NH3+])cnn1C 44462098 343265766 /nfs/dbraw/zinc/26/57/66/343265766.db2.gz WQLIPQMBZODCFN-ZCFIWIBFSA-N 1 0 153.229 0.618 40 0 ACABRO CC[C@H](CO)[NH2+][C@@H](C)c1cnn(C)c1 44495510 343267264 /nfs/dbraw/zinc/26/72/64/343267264.db2.gz DQHGIDOQIUDFKI-WCBMZHEXSA-N 1 0 197.282 0.842 40 0 ACABRO C[C@H](CO)[NH2+][C@H](C)c1cnn(C)c1 44495910 343267280 /nfs/dbraw/zinc/26/72/80/343267280.db2.gz DKEIVWAOVKKGNS-HTQZYQBOSA-N 1 0 183.255 0.452 40 0 ACABRO CC[C@@H](CO)[NH2+][C@@H](C)c1cnn(C)c1 44495509 343267292 /nfs/dbraw/zinc/26/72/92/343267292.db2.gz DQHGIDOQIUDFKI-WPRPVWTQSA-N 1 0 197.282 0.842 40 0 ACABRO CC[C@@H](CO)[NH2+][C@H](C)c1cnn(C)c1 44495511 343267325 /nfs/dbraw/zinc/26/73/25/343267325.db2.gz DQHGIDOQIUDFKI-SCZZXKLOSA-N 1 0 197.282 0.842 40 0 ACABRO C[C@H]([NH2+]CCCO)c1cnn(C)c1 44495441 343267328 /nfs/dbraw/zinc/26/73/28/343267328.db2.gz ACYDEOHHFYTNQX-QMMMGPOBSA-N 1 0 183.255 0.453 40 0 ACABRO C[C@H]([NH2+]CCO)c1nccs1 45206157 343271690 /nfs/dbraw/zinc/27/16/90/343271690.db2.gz DGAAWOWMSRPPTO-LURJTMIESA-N 1 0 172.253 0.786 40 0 ACABRO CCC[N@@H+]1C[C@@H]2C[C@H](C1)C2=O 47845155 343273142 /nfs/dbraw/zinc/27/31/42/343273142.db2.gz JATKVVIVPZRGPH-OCAPTIKFSA-N 1 0 153.225 0.917 40 0 ACABRO Cc1nc(N)nc2c1C[N@H+](C)CC2 49474124 343275758 /nfs/dbraw/zinc/27/57/58/343275758.db2.gz VOMCXXHRAPYZLP-UHFFFAOYSA-N 1 0 178.239 0.355 40 0 ACABRO CN(C)C(=O)C[NH2+]Cc1cccn1C 49537840 343275792 /nfs/dbraw/zinc/27/57/92/343275792.db2.gz XJSDFWDOXJKFBP-UHFFFAOYSA-N 1 0 195.266 0.203 40 0 ACABRO Cc1cc(C[NH2+]CC(N)=O)ccc1F 49956650 343277341 /nfs/dbraw/zinc/27/73/41/343277341.db2.gz NVXGQJFFCXCNRL-UHFFFAOYSA-N 1 0 196.225 0.709 40 0 ACABRO CN[C@H](C[NH3+])c1ccc(OC)cc1 50269789 343280669 /nfs/dbraw/zinc/28/06/69/343280669.db2.gz QMHQCTSXFICLFV-SNVBAGLBSA-N 1 0 180.251 0.914 40 0 ACABRO CC[C@@H](C)[C@H](CN)[NH2+]C 50269974 343280683 /nfs/dbraw/zinc/28/06/83/343280683.db2.gz OWWSIPIIMBTABG-RQJHMYQMSA-N 1 0 130.235 0.579 40 0 ACABRO CCC(CC)[C@@H](CN)[NH2+]C 50269900 343280685 /nfs/dbraw/zinc/28/06/85/343280685.db2.gz GFWUGPKMXGJNMV-MRVPVSSYSA-N 1 0 144.262 0.969 40 0 ACABRO CCCCn1cc(C[NH3+])nn1 50224546 343279671 /nfs/dbraw/zinc/27/96/71/343279671.db2.gz LRRBOEHACLWGLI-UHFFFAOYSA-N 1 0 154.217 0.537 40 0 ACABRO CCc1nc(CN2CC[C@H]([NH3+])C2)no1 50244002 343280081 /nfs/dbraw/zinc/28/00/81/343280081.db2.gz SNSGAUCKDXPUGZ-ZETCQYMHSA-N 1 0 196.254 0.165 40 0 ACABRO Cc1nccn1CCN1CC[C@H]([NH3+])C1 50244022 343280237 /nfs/dbraw/zinc/28/02/37/343280237.db2.gz BWBQLWXCVLFEIU-JTQLQIEISA-N 1 0 194.282 0.225 40 0 ACABRO CC[C@@H](C)[C@@H](CN)[NH2+]C 50269972 343280631 /nfs/dbraw/zinc/28/06/31/343280631.db2.gz OWWSIPIIMBTABG-RNFRBKRXSA-N 1 0 130.235 0.579 40 0 ACABRO CCC(CC)[C@H](CN)[NH2+]C 50269901 343280636 /nfs/dbraw/zinc/28/06/36/343280636.db2.gz GFWUGPKMXGJNMV-QMMMGPOBSA-N 1 0 144.262 0.969 40 0 ACABRO CC[C@H](C)[C@H](CN)[NH2+]C 50269975 343280651 /nfs/dbraw/zinc/28/06/51/343280651.db2.gz OWWSIPIIMBTABG-BQBZGAKWSA-N 1 0 130.235 0.579 40 0 ACABRO Cc1nc2c(c(NN)[nH+]1)CCCC2 51153277 343289260 /nfs/dbraw/zinc/28/92/60/343289260.db2.gz USZOBYNMXHNDFD-UHFFFAOYSA-N 1 0 178.239 0.949 40 0 ACABRO Cc1ccc(OC[C@@H]2CCC[NH2+]2)nn1 51866472 343294612 /nfs/dbraw/zinc/29/46/12/343294612.db2.gz VPGMBPZNKOPVDJ-VIFPVBQESA-N 1 0 193.250 0.916 40 0 ACABRO Cc1ccc(OC[C@H]2CCC[NH2+]2)nn1 51866475 343294619 /nfs/dbraw/zinc/29/46/19/343294619.db2.gz VPGMBPZNKOPVDJ-SECBINFHSA-N 1 0 193.250 0.916 40 0 ACABRO C[C@H](CO)[NH2+]CC1CCOCC1 52172079 343301359 /nfs/dbraw/zinc/30/13/59/343301359.db2.gz RYAGKWYTKNIWTF-MRVPVSSYSA-N 1 0 173.256 0.383 40 0 ACABRO Cc1ccc(CN2CC[NH2+]CC2)cn1 52860937 343311294 /nfs/dbraw/zinc/31/12/94/343311294.db2.gz WARIMOYXTMFETA-UHFFFAOYSA-N 1 0 191.278 0.795 40 0 ACABRO CC[C@H](CO)[NH2+][C@H](C)COC 53172715 343313295 /nfs/dbraw/zinc/31/32/95/343313295.db2.gz PNXKGROUEKNKLB-HTQZYQBOSA-N 1 0 161.245 0.382 40 0 ACABRO CC[C@@H]([NH3+])[C@H](O)C(F)F 53648394 343314789 /nfs/dbraw/zinc/31/47/89/343314789.db2.gz ARXJBEMSIHEXAD-DMTCNVIQSA-N 1 0 139.145 0.350 40 0 ACABRO Cc1c(N)cnn1CC[NH+](C)C 54433718 343323896 /nfs/dbraw/zinc/32/38/96/343323896.db2.gz BYVVRUVVSDAKPW-UHFFFAOYSA-N 1 0 168.244 0.335 40 0 ACABRO CCn1ncnc1[C@@H]1CCC[NH2+]C1 54498927 343325554 /nfs/dbraw/zinc/32/55/54/343325554.db2.gz KONVSFRPAHGGEA-MRVPVSSYSA-N 1 0 180.255 0.765 40 0 ACABRO CC[C@@]1(C[NH3+])CCS(=O)(=O)C1 54634898 343327462 /nfs/dbraw/zinc/32/74/62/343327462.db2.gz ZKMVLBQIOZOAFJ-ZETCQYMHSA-N 1 0 177.269 0.160 40 0 ACABRO C[C@H](O)C[NH2+]Cc1cncs1 54770516 343328836 /nfs/dbraw/zinc/32/88/36/343328836.db2.gz JTQLJTIBVODQJW-LURJTMIESA-N 1 0 172.253 0.614 40 0 ACABRO C[C@H](CO)[NH2+]Cc1cncs1 54770521 343328850 /nfs/dbraw/zinc/32/88/50/343328850.db2.gz MAIPOWKYXJDUHH-ZCFIWIBFSA-N 1 0 172.253 0.614 40 0 ACABRO CCc1ncc(C[NH3+])cn1 54855306 343330903 /nfs/dbraw/zinc/33/09/03/343330903.db2.gz DJRJQPZEQQPFGG-UHFFFAOYSA-N 1 0 137.186 0.498 40 0 ACABRO CN(C)c1ncnc2c1C[NH2+]CC2 57217682 343336090 /nfs/dbraw/zinc/33/60/90/343336090.db2.gz XCVYBHZBTJHKRV-UHFFFAOYSA-N 1 0 178.239 0.188 40 0 ACABRO CC[C@H]([NH3+])C1=NOCC1 57219077 343336745 /nfs/dbraw/zinc/33/67/45/343336745.db2.gz UNSJLLPJFJIFPR-YFKPBYRVSA-N 1 0 128.175 0.500 40 0 ACABRO C[C@H]1CC[C@@H](CO)[NH2+]1 57348545 343337177 /nfs/dbraw/zinc/33/71/77/343337177.db2.gz JMGBOXZFLWUSLH-WDSKDSINSA-N 1 0 115.176 0.119 40 0 in-vitro ACABRO C[C@H]1CC[C@H](CO)[NH2+]1 57348541 343337213 /nfs/dbraw/zinc/33/72/13/343337213.db2.gz JMGBOXZFLWUSLH-NTSWFWBYSA-N 1 0 115.176 0.119 40 0 ACABRO Cc1nc([C@H](C)[NH3+])cc(=O)[nH]1 58054501 343338947 /nfs/dbraw/zinc/33/89/47/343338947.db2.gz DGXXGMJJJHEIFA-BYPYZUCNSA-N 1 0 153.185 0.098 40 0 ACABRO CNC(=O)CSC1CC[NH2+]CC1 58255960 343338966 /nfs/dbraw/zinc/33/89/66/343338966.db2.gz JNBXXIMSKLLUOR-UHFFFAOYSA-N 1 0 188.296 0.218 40 0 ACABRO C[N@H+](CCO)CC1CCC1 61480899 343356671 /nfs/dbraw/zinc/35/66/71/343356671.db2.gz HMYKXBUELZWFSR-UHFFFAOYSA-N 1 0 143.230 0.711 40 0 ACABRO C[C@H](CO)[NH2+][C@@H]1CCCSC1 61573009 343357457 /nfs/dbraw/zinc/35/74/57/343357457.db2.gz NEOUJPUMKRAYHS-HTQZYQBOSA-N 1 0 175.297 0.852 40 0 ACABRO CCC(=O)NC1CC[NH+](C)CC1 60313767 343353490 /nfs/dbraw/zinc/35/34/90/343353490.db2.gz QAWMTMJZJZJODC-UHFFFAOYSA-N 1 0 170.256 0.607 40 0 ACABRO C[C@H]([NH3+])c1nc(-c2ccccn2)n[nH]1 61843942 343365174 /nfs/dbraw/zinc/36/51/74/343365174.db2.gz VLODSBMRYAACAQ-LURJTMIESA-N 1 0 189.222 0.886 40 0 ACABRO CNC(=O)C[C@@H](C[NH3+])c1ccco1 62702205 343377435 /nfs/dbraw/zinc/37/74/35/343377435.db2.gz LLMDMCCYSQDCEY-ZETCQYMHSA-N 1 0 182.223 0.458 40 0 ACABRO C[C@H]1C[C@@H](O)Nc2[nH+]c(N)ccc21 62720647 343378989 /nfs/dbraw/zinc/37/89/89/343378989.db2.gz JJJNUADTWIIIAU-YLWLKBPMSA-N 1 0 179.223 0.901 40 0 ACABRO CN(C)C(=O)[C@@]1(C)CCC[NH2+]C1 62852812 343383699 /nfs/dbraw/zinc/38/36/99/343383699.db2.gz POGWKMPRBSEYHD-VIFPVBQESA-N 1 0 170.256 0.464 40 0 ACABRO CC(C)c1ncc(C[NH3+])c(N)n1 68576309 343411629 /nfs/dbraw/zinc/41/16/29/343411629.db2.gz FNXMRAUHPNOZMO-UHFFFAOYSA-N 1 0 166.228 0.641 40 0 ACABRO Cc1nnc2n1C[C@@H](C[NH3+])CC2 68587441 343412234 /nfs/dbraw/zinc/41/22/34/343412234.db2.gz VCZQHTMMBHUSEO-SSDOTTSWSA-N 1 0 166.228 0.108 40 0 ACABRO C[C@H]1C[C@H](C[NH3+])CCO1 69857847 343450370 /nfs/dbraw/zinc/45/03/70/343450370.db2.gz KNCAVDCDYJAUJB-NKWVEPMBSA-N 1 0 129.203 0.760 40 0 in-vitro ACABRO Cc1ccncc1NC(=O)C[NH3+] 70959193 343544901 /nfs/dbraw/zinc/54/49/01/343544901.db2.gz MRGMRDIHBZOOQJ-UHFFFAOYSA-N 1 0 165.196 0.287 40 0 ACABRO Cc1ccncc1NC(=O)[C@@H](C)[NH3+] 70959191 343544958 /nfs/dbraw/zinc/54/49/58/343544958.db2.gz TUGXQFMYVCOEJX-SSDOTTSWSA-N 1 0 179.223 0.676 40 0 ACABRO Cc1cc(N)cc(N)[nH+]1 71256348 343551347 /nfs/dbraw/zinc/55/13/47/343551347.db2.gz INKPXAOFFJVLKY-UHFFFAOYSA-N 1 0 123.159 0.554 40 0 ACABRO C[C@H]([NH3+])[C@@H](C)CC(=O)N(C)C 72208156 343562388 /nfs/dbraw/zinc/56/23/88/343562388.db2.gz WHOFVPGJKMHRJV-BQBZGAKWSA-N 1 0 158.245 0.448 40 0 ACABRO CNC(=O)c1conc1[C@H](C)[NH3+] 72208396 343562654 /nfs/dbraw/zinc/56/26/54/343562654.db2.gz FEAJXOKUJQXUBF-BYPYZUCNSA-N 1 0 169.184 0.054 40 0 ACABRO Cc1nn(C)c(C[NH+]2CCCC2)c1N 72220848 343564868 /nfs/dbraw/zinc/56/48/68/343564868.db2.gz VBQIMCANDZQNGO-UHFFFAOYSA-N 1 0 194.282 0.907 40 0 ACABRO Cc1cc(C[NH3+])c[nH]c1=O 72222709 343565354 /nfs/dbraw/zinc/56/53/54/343565354.db2.gz GDUPAAWDODUTTH-UHFFFAOYSA-N 1 0 138.170 0.554 40 0 ACABRO Cc1cc(C[NH3+])cnc1N(C)C 72222060 343565363 /nfs/dbraw/zinc/56/53/63/343565363.db2.gz AFFLNENZUIRGCB-UHFFFAOYSA-N 1 0 165.240 0.915 40 0 ACABRO Cc1c[nH]nc1[C@H]1CCC[N@@H+]1CCO 72356885 343569892 /nfs/dbraw/zinc/56/98/92/343569892.db2.gz KJQPVJRYDPFFBE-SECBINFHSA-N 1 0 195.266 0.847 40 0 ACABRO Cc1c[nH]nc1[C@@H]1CCC[N@@H+]1CCO 72356884 343569897 /nfs/dbraw/zinc/56/98/97/343569897.db2.gz KJQPVJRYDPFFBE-VIFPVBQESA-N 1 0 195.266 0.847 40 0 ACABRO Cc1nccc([C@@]2(C)C[NH2+]CCO2)n1 72344522 343569917 /nfs/dbraw/zinc/56/99/17/343569917.db2.gz DSPYQLPGEWMCMC-SNVBAGLBSA-N 1 0 193.250 0.620 40 0 ACABRO Cc1nccc([C@]2(C)C[NH2+]CCO2)n1 72344521 343569919 /nfs/dbraw/zinc/56/99/19/343569919.db2.gz DSPYQLPGEWMCMC-JTQLQIEISA-N 1 0 193.250 0.620 40 0 ACABRO CCn1ccc(NC(=O)C2C[NH2+]C2)n1 72344628 343569929 /nfs/dbraw/zinc/56/99/29/343569929.db2.gz WLXAFQASNDSZKM-UHFFFAOYSA-N 1 0 194.238 0.061 40 0 ACABRO Cc1cc(CN2CCC[C@H]([NH3+])C2)[nH]n1 74245746 343571613 /nfs/dbraw/zinc/57/16/13/343571613.db2.gz RNMILGZZPSQHPY-VIFPVBQESA-N 1 0 194.282 0.641 40 0 ACABRO CN(CCO)C[C@H]1CCC[N@@H+]1C 79405859 343587492 /nfs/dbraw/zinc/58/74/92/343587492.db2.gz SCVKPRVVDWCNGZ-SECBINFHSA-N 1 0 172.272 0.005 40 0 ACABRO CN(CCO)C[C@@H]1CCCC[N@@H+]1C 79405870 343587509 /nfs/dbraw/zinc/58/75/09/343587509.db2.gz VFRBUMDLQLLRJP-JTQLQIEISA-N 1 0 186.299 0.395 40 0 ACABRO C[N@@H+]1CCC[C@H]1CN(CCO)C1CC1 79406094 343587526 /nfs/dbraw/zinc/58/75/26/343587526.db2.gz AXZWFBDHSNWUEF-NSHDSACASA-N 1 0 198.310 0.537 40 0 ACABRO C[N@@H+]1CCC[C@@H]1CN(CCO)C1CC1 79406088 343587541 /nfs/dbraw/zinc/58/75/41/343587541.db2.gz AXZWFBDHSNWUEF-LLVKDONJSA-N 1 0 198.310 0.537 40 0 ACABRO CN(C)[C@H]1CCCC[C@H]1[NH2+]CCO 79405841 343587966 /nfs/dbraw/zinc/58/79/66/343587966.db2.gz BAALHHIHXVSXPP-ZJUUUORDSA-N 1 0 186.299 0.441 40 0 ACABRO C[NH2+]CC(=O)c1ccc[nH]1 79438291 343589083 /nfs/dbraw/zinc/58/90/83/343589083.db2.gz SMCNBDRXEOJZDQ-UHFFFAOYSA-N 1 0 138.170 0.417 40 0 ACABRO C[C@H]([NH3+])C(=O)N[C@@H](C)c1cnccn1 79435792 343589086 /nfs/dbraw/zinc/58/90/86/343589086.db2.gz HZMRDLPQBUPAKG-BQBZGAKWSA-N 1 0 194.238 0.001 40 0 ACABRO CN(CC[NH3+])CC(=O)c1nccs1 79436068 343589088 /nfs/dbraw/zinc/58/90/88/343589088.db2.gz NDRVWDMZGCOLKF-UHFFFAOYSA-N 1 0 199.279 0.216 40 0 ACABRO C[C@H](c1nccs1)N(C)C(=O)C[NH3+] 79436238 343589089 /nfs/dbraw/zinc/58/90/89/343589089.db2.gz WWYOWGNATOFJHG-ZCFIWIBFSA-N 1 0 199.279 0.621 40 0 ACABRO C[N@@H+]1CCC[C@H](C(=O)NC2CC2)C1 82299086 343598106 /nfs/dbraw/zinc/59/81/06/343598106.db2.gz FYOMDWWFTRCSKS-QMMMGPOBSA-N 1 0 182.267 0.607 40 0 ACABRO Cc1ccc([C@@H]2CN(C)C[C@@H]2[NH3+])o1 82396430 343600626 /nfs/dbraw/zinc/60/06/26/343600626.db2.gz AKEHHWOHPGUYOD-BDAKNGLRSA-N 1 0 180.251 0.944 40 0 ACABRO C[N@@H+]1CCc2nc(N)ccc2C1 82855750 343614249 /nfs/dbraw/zinc/61/42/49/343614249.db2.gz AYLQLJZSJWZVGJ-UHFFFAOYSA-N 1 0 163.224 0.652 40 0 ACABRO Cc1cc(C[NH2+]CCN(C)C)n(C)n1 84243764 343632964 /nfs/dbraw/zinc/63/29/64/343632964.db2.gz WTJDQBOLGPHMBS-UHFFFAOYSA-N 1 0 196.298 0.380 40 0 ACABRO CC1CC(C[NH3+])([C@H](O)[C@@H]2CCCO2)C1 85396327 343643221 /nfs/dbraw/zinc/64/32/21/343643221.db2.gz USEFCKNFQHPEQM-LIZLNQBYSA-N 1 0 199.294 0.901 40 0 ACABRO CC1CC(C[NH3+])([C@@H](O)[C@H]2CCCO2)C1 85396333 343643222 /nfs/dbraw/zinc/64/32/22/343643222.db2.gz USEFCKNFQHPEQM-WIFZPCQCSA-N 1 0 199.294 0.901 40 0 ACABRO COc1cc(N2CC[C@H]([NH3+])C2)ncn1 85481279 343644161 /nfs/dbraw/zinc/64/41/61/343644161.db2.gz OSKFDEKMQCOKHI-ZETCQYMHSA-N 1 0 194.238 0.023 40 0 ACABRO CC(C)N1C[C@H](C(N)=[NH2+])CC1=O 90770444 343676939 /nfs/dbraw/zinc/67/69/39/343676939.db2.gz YLBQELHUNTZIOY-ZCFIWIBFSA-N 1 0 169.228 0.179 40 0 ACABRO CC(C)OC(=O)[C@@H]1CCC(N)=[NH+]1 91305646 343677433 /nfs/dbraw/zinc/67/74/33/343677433.db2.gz WKBRTHPHNNWKJO-LURJTMIESA-N 1 0 170.212 0.458 40 0 ACABRO CN1C(=O)CS[C@]12CCC[NH2+]C2 95221113 343683124 /nfs/dbraw/zinc/68/31/24/343683124.db2.gz QVHYJXOFCNWXQB-QMMMGPOBSA-N 1 0 186.280 0.271 40 0 ACABRO CC(C)[C@H]([NH3+])c1ncn(C)n1 95534814 343684383 /nfs/dbraw/zinc/68/43/83/343684383.db2.gz APSYCXKBRQKXHL-LURJTMIESA-N 1 0 154.217 0.471 40 0 ACABRO Cc1nc([C@H]([NH3+])C(C)C)nn1C 95534816 343684387 /nfs/dbraw/zinc/68/43/87/343684387.db2.gz PSUGFCJHPYWKGC-SSDOTTSWSA-N 1 0 168.244 0.779 40 0 ACABRO Cc1nn(C)cc1CN(C)CCC[NH3+] 96523786 343698142 /nfs/dbraw/zinc/69/81/42/343698142.db2.gz AXPHUHSFLQRCEK-UHFFFAOYSA-N 1 0 196.298 0.509 40 0 ACABRO Cc1cc(CN2CC[C@@H]([NH3+])C2)[nH]n1 96523526 343698206 /nfs/dbraw/zinc/69/82/06/343698206.db2.gz LOEVWPGFVIGNBN-MRVPVSSYSA-N 1 0 180.255 0.251 40 0 ACABRO Cc1nn(C)cc1CN(C)C[C@@H](C)[NH3+] 96523908 343698217 /nfs/dbraw/zinc/69/82/17/343698217.db2.gz KVQTWQSJFLUZRV-MRVPVSSYSA-N 1 0 196.298 0.508 40 0 ACABRO CC[C@@H]([C@H](C)[NH3+])S(C)(=O)=O 96524913 343698420 /nfs/dbraw/zinc/69/84/20/343698420.db2.gz JHMNSRNFWLUGNS-WDSKDSINSA-N 1 0 165.258 0.157 40 0 ACABRO Cc1cc(CN2CCC[NH2+]CC2)[nH]n1 96523662 343698546 /nfs/dbraw/zinc/69/85/46/343698546.db2.gz NSQSEWHQHSVIOE-UHFFFAOYSA-N 1 0 194.282 0.513 40 0 ACABRO C[C@@H]1C[C@]1(C[NH3+])[C@H](O)C1CC1 96527105 343699079 /nfs/dbraw/zinc/69/90/79/343699079.db2.gz WFORLZMGKUDOGY-FTLITQJKSA-N 1 0 155.241 0.742 40 0 ACABRO CC[C@H]([C@@H](C)[NH3+])S(=O)(=O)CC 96524983 343699085 /nfs/dbraw/zinc/69/90/85/343699085.db2.gz PPKATCJNZIBYPG-RNFRBKRXSA-N 1 0 179.285 0.547 40 0 ACABRO CC[C@@H]([C@@H](C)[NH3+])S(=O)(=O)CC 96524981 343699087 /nfs/dbraw/zinc/69/90/87/343699087.db2.gz PPKATCJNZIBYPG-RQJHMYQMSA-N 1 0 179.285 0.547 40 0 ACABRO CC(C)[C@H]1C[C@H](O)CC[NH2+]1 98180718 343706702 /nfs/dbraw/zinc/70/67/02/343706702.db2.gz BOGONQZBEUCYFM-HTQZYQBOSA-N 1 0 143.230 0.755 40 0 in-vitro ACABRO C[C@H]1C[C@@H]([NH3+])C[C@@H](C)O1 106166382 343737623 /nfs/dbraw/zinc/73/76/23/343737623.db2.gz KFHJTIAGNFALSH-ZMONIFLSSA-N 1 0 129.203 0.901 40 0 ACABRO [NH3+]Cc1ccn2ncnc2c1 107157269 343745130 /nfs/dbraw/zinc/74/51/30/343745130.db2.gz GNRAFJNQNVUWOZ-UHFFFAOYSA-N 1 0 148.169 0.188 40 0 ACABRO C[NH+](C)C[C@H]1CNCc2nccn2C1 107491498 343750263 /nfs/dbraw/zinc/75/02/63/343750263.db2.gz ZYIOOMBVZCFRCU-SECBINFHSA-N 1 0 194.282 0.164 40 0 ACABRO C[C@H](O)[C@@]1(C[NH3+])C[C@@H]1C 110767004 343753730 /nfs/dbraw/zinc/75/37/30/343753730.db2.gz DKSJVOCBDQPCEE-LYFYHCNISA-N 1 0 129.203 0.352 40 0 ACABRO C[C@H](O)[C@@]1(C[NH3+])C[C@H]1C 110767011 343753754 /nfs/dbraw/zinc/75/37/54/343753754.db2.gz DKSJVOCBDQPCEE-DSYKOEDSSA-N 1 0 129.203 0.352 40 0 ACABRO C/C=C/C1=[NH+]CCN1CCO 1589979 166061737 /nfs/dbraw/zinc/06/17/37/166061737.db2.gz NASXOWHDLLNOKM-NSCUHMNNSA-N 1 0 154.213 0.269 40 0 ACABRO C/C=C/C[NH2+]CCO 26483022 166064023 /nfs/dbraw/zinc/06/40/23/166064023.db2.gz NIKGPERGUAZLLF-NSCUHMNNSA-N 1 0 115.176 0.144 40 0 ACABRO C/C=C/[C@@H](C)[NH3+] 39408445 166065329 /nfs/dbraw/zinc/06/53/29/166065329.db2.gz RJGNESAPBYJKKF-QLSVQJPWSA-N 1 0 85.150 0.910 40 0 ACABRO C/C=C/[C@H](C)[NH3+] 39408446 166065902 /nfs/dbraw/zinc/06/59/02/166065902.db2.gz RJGNESAPBYJKKF-BHYDHMSTSA-N 1 0 85.150 0.910 40 0 ACABRO C/C=C\C1=[NH+]CCN1CCO 4523299 166068309 /nfs/dbraw/zinc/06/83/09/166068309.db2.gz NASXOWHDLLNOKM-IHWYPQMZSA-N 1 0 154.213 0.269 40 0 ACABRO C1=C(c2cncnc2)CC[NH2+]C1 55232312 166073575 /nfs/dbraw/zinc/07/35/75/166073575.db2.gz HUMAHMLQFPNJRR-UHFFFAOYSA-N 1 0 161.208 0.853 40 0 ACABRO C1=CC2=[NH+]CCN2C=C1 100123442 166073794 /nfs/dbraw/zinc/07/37/94/166073794.db2.gz KNBKMDSCOIGXEO-UHFFFAOYSA-N 1 0 120.155 0.784 40 0 ACABRO C1=C[NH2+]CC1 88260497 166076927 /nfs/dbraw/zinc/07/69/27/166076927.db2.gz RSEBUVRVKCANEP-UHFFFAOYSA-N 1 0 69.107 0.493 40 0 in-vitro ACABRO C1=CO[C@H](C2NCCC[NH2+]2)CC1 19319510 166077088 /nfs/dbraw/zinc/07/70/88/166077088.db2.gz CWSPAGFROOSMFX-QMMMGPOBSA-N 1 0 168.240 0.588 40 0 ACABRO C1=CO[C@@H](C2NCCC[NH2+]2)CC1 19326447 166077328 /nfs/dbraw/zinc/07/73/28/166077328.db2.gz CWSPAGFROOSMFX-MRVPVSSYSA-N 1 0 168.240 0.588 40 0 ACABRO C1=CO[C@@H](C2NCC[NH2+]2)CC1 19319990 166077741 /nfs/dbraw/zinc/07/77/41/166077741.db2.gz NZPVTCZEYIBKHA-SSDOTTSWSA-N 1 0 154.213 0.198 40 0 ACABRO C1=CO[C@H](C2NCC[NH2+]2)CC1 19319437 166078658 /nfs/dbraw/zinc/07/86/58/166078658.db2.gz NZPVTCZEYIBKHA-ZETCQYMHSA-N 1 0 154.213 0.198 40 0 ACABRO C1=C[C@H]2C[C@@H]1C[NH2+]2 5157140 166079293 /nfs/dbraw/zinc/07/92/93/166079293.db2.gz KPFWYFYRULFDQP-RITPCOANSA-N 1 0 95.145 0.534 40 0 ACABRO C1=[NH+]CCc2[nH]ccc21 223706900 166081290 /nfs/dbraw/zinc/08/12/90/166081290.db2.gz ZSHMGMRCCLOCRP-UHFFFAOYSA-N 1 0 120.155 0.990 40 0 ACABRO C1CC(CN2C[C@@H]3C[C@H]2C[NH2+]3)CCO1 96058528 166083329 /nfs/dbraw/zinc/08/33/29/166083329.db2.gz CUTXHXZTFVHTKP-QWRGUYRKSA-N 1 0 196.294 0.459 40 0 ACABRO C1CC([NH2+]CCCN2CCOCC2)C1 44480380 166083707 /nfs/dbraw/zinc/08/37/07/166083707.db2.gz OLDLEKVHDIFAGO-UHFFFAOYSA-N 1 0 198.310 0.851 40 0 ACABRO C1CC(COC2C[NH2+]C2)CCO1 54931743 166083923 /nfs/dbraw/zinc/08/39/23/166083923.db2.gz KQUOTGWZHQDYIB-UHFFFAOYSA-N 1 0 171.240 0.401 40 0 ACABRO C1CC(OC2C[NH2+]C2)C1 54931739 166085025 /nfs/dbraw/zinc/08/50/25/166085025.db2.gz DYXQPNQZZMGUQT-UHFFFAOYSA-N 1 0 127.187 0.527 40 0 in-vitro ACABRO C1CC1CN1C[C@@H]2C[C@H]1C[NH2+]2 95863222 166085392 /nfs/dbraw/zinc/08/53/92/166085392.db2.gz ZNBFKYWIFWTWEI-IUCAKERBSA-N 1 0 152.241 0.443 40 0 ACABRO C1CC1CN1C[C@@H]2C[NH2+]C[C@H](C1)O2 96252594 166085447 /nfs/dbraw/zinc/08/54/47/166085447.db2.gz QWLUBESBVNIZRC-AOOOYVTPSA-N 1 0 182.267 0.069 40 0 ACABRO C1CC2CCC[n+]3nnn(c32)C1 2570598 166085851 /nfs/dbraw/zinc/08/58/51/166085851.db2.gz LITDXQQDKPFFCZ-UHFFFAOYSA-N 1 0 165.220 0.237 40 0 ACABRO C1CC1OC1C[NH2+]C1 96034710 166085871 /nfs/dbraw/zinc/08/58/71/166085871.db2.gz WZRONHFYEBDCQR-UHFFFAOYSA-N 1 0 113.160 0.137 40 0 ACABRO C1CC1CN1CC[C@H]2C[NH2+]C[C@H]21 96054119 166085873 /nfs/dbraw/zinc/08/58/73/166085873.db2.gz CELJAIVKQBDQPL-VHSXEESVSA-N 1 0 166.268 0.690 40 0 ACABRO C1CC1CN1C[C@@H]2C[NH2+][C@H]1C2 71792298 166085904 /nfs/dbraw/zinc/08/59/04/166085904.db2.gz DTPJXWHQYQJTDS-DTWKUNHWSA-N 1 0 152.241 0.648 40 0 ACABRO C1CC1CN1C[C@H]2C[C@@H]1C[NH2+]2 19796090 166085920 /nfs/dbraw/zinc/08/59/20/166085920.db2.gz ZNBFKYWIFWTWEI-RKDXNWHRSA-N 1 0 152.241 0.443 40 0 ACABRO C1CC1CO[C@@H]1C[NH2+][C@@H]2COC[C@@H]21 101143686 166086063 /nfs/dbraw/zinc/08/60/63/166086063.db2.gz KISFEGDKZGFIJQ-IVZWLZJFSA-N 1 0 183.251 0.400 40 0 ACABRO C1CC1N1C[C@H]2C[C@@H]1C[NH2+]2 104710595 166086436 /nfs/dbraw/zinc/08/64/36/166086436.db2.gz GCEGIYRHAFVCGW-HTRCEHHLSA-N 1 0 138.214 0.195 40 0 ACABRO C1CCC(N2C[C@@H]3C[C@H]2C[NH2+]3)C1 96058534 166088078 /nfs/dbraw/zinc/08/80/78/166088078.db2.gz VJEBNSTWSJYONI-WPRPVWTQSA-N 1 0 166.268 0.975 40 0 ACABRO C1CCC[NH+](C[C@@H]2COCCN2)CC1 83874152 166089649 /nfs/dbraw/zinc/08/96/49/166089649.db2.gz SORGHLAAXJVZMG-LLVKDONJSA-N 1 0 198.310 0.851 40 0 ACABRO C1CCC[NH+](C[C@H]2COCCN2)CC1 83874155 166089798 /nfs/dbraw/zinc/08/97/98/166089798.db2.gz SORGHLAAXJVZMG-NSHDSACASA-N 1 0 198.310 0.851 40 0 ACABRO C1CC[N@H+]2C[C@@H]3CON[C@@H]3[C@@H]2C1 5566888 166091088 /nfs/dbraw/zinc/09/10/88/166091088.db2.gz LHHRBIWZPVNRDS-VGMNWLOBSA-N 1 0 168.240 0.374 40 0 ACABRO C1CC[C@@H](COC2C[NH2+]C2)OC1 54931679 166091140 /nfs/dbraw/zinc/09/11/40/166091140.db2.gz UDEZRMROFVZVHZ-QMMMGPOBSA-N 1 0 171.240 0.544 40 0 ACABRO C1CC[NH2+][C@@H](CN2CCOCC2)CC1 22204471 166091325 /nfs/dbraw/zinc/09/13/25/166091325.db2.gz PHUZESDXHKGAHC-LLVKDONJSA-N 1 0 198.310 0.851 40 0 in-vitro ACABRO C1CCN(C2=[NH+]CCN2)C1 1668194 166091399 /nfs/dbraw/zinc/09/13/99/166091399.db2.gz COEUSSATWKFINO-UHFFFAOYSA-N 1 0 139.202 0.041 40 0 ACABRO C1CCOCC[NH2+]C1 64874265 166091457 /nfs/dbraw/zinc/09/14/57/166091457.db2.gz NZBVQPIZDGSDNN-UHFFFAOYSA-N 1 0 115.176 0.386 40 0 ACABRO C1CC[C@@H](CNC2CC2)[NH2+]C1 40408268 166091932 /nfs/dbraw/zinc/09/19/32/166091932.db2.gz QZZMLOJPELKMRN-VIFPVBQESA-N 1 0 154.257 0.881 40 0 ACABRO C1CC[NH+](C[C@@H]2COCCN2)C1 26898447 166092047 /nfs/dbraw/zinc/09/20/47/166092047.db2.gz BNIKEYCENNZCQV-SECBINFHSA-N 1 0 170.256 0.071 40 0 ACABRO C1CC[N@H+]2C[C@H]3CON[C@@H]3[C@@H]2C1 5566891 166092058 /nfs/dbraw/zinc/09/20/58/166092058.db2.gz LHHRBIWZPVNRDS-CIUDSAMLSA-N 1 0 168.240 0.374 40 0 ACABRO C1CCN(CC[NH2+]C2CC2)C1 37395037 166092176 /nfs/dbraw/zinc/09/21/76/166092176.db2.gz ONKLCIBOLXECHK-UHFFFAOYSA-N 1 0 154.257 0.834 40 0 ACABRO C1CC[C@@H](CN2CC[NH2+]CC2)OC1 34414711 166092237 /nfs/dbraw/zinc/09/22/37/166092237.db2.gz MKVZCUKEVHIJLL-JTQLQIEISA-N 1 0 184.283 0.461 40 0 ACABRO C1CC[NH+](C[C@H]2COCCN2)C1 26898449 166092241 /nfs/dbraw/zinc/09/22/41/166092241.db2.gz BNIKEYCENNZCQV-VIFPVBQESA-N 1 0 170.256 0.071 40 0 ACABRO C1CC[NH2+][C@H](CN2CCOCC2)CC1 22204474 166092469 /nfs/dbraw/zinc/09/24/69/166092469.db2.gz PHUZESDXHKGAHC-NSHDSACASA-N 1 0 198.310 0.851 40 0 in-vitro ACABRO C1CCN2CC[NH+]=C2C1 39258150 166092694 /nfs/dbraw/zinc/09/26/94/166092694.db2.gz XRZBJVBMYWGMOZ-UHFFFAOYSA-N 1 0 124.187 0.884 40 0 ACABRO C1CC[C@]2(CC[NH2+]C2)NC1 76914645 166093015 /nfs/dbraw/zinc/09/30/15/166093015.db2.gz LXSHABMIUZYHDJ-MRVPVSSYSA-N 1 0 140.230 0.492 40 0 ACABRO C1CC[C@H](COC2C[NH2+]C2)OC1 54931680 166093394 /nfs/dbraw/zinc/09/33/94/166093394.db2.gz UDEZRMROFVZVHZ-MRVPVSSYSA-N 1 0 171.240 0.544 40 0 ACABRO C1CC[C@@]2(CC[NH2+]C2)NC1 76914644 166093655 /nfs/dbraw/zinc/09/36/55/166093655.db2.gz LXSHABMIUZYHDJ-QMMMGPOBSA-N 1 0 140.230 0.492 40 0 ACABRO C1CC[C@H](CNC2CC2)[NH2+]C1 40408272 166093774 /nfs/dbraw/zinc/09/37/74/166093774.db2.gz QZZMLOJPELKMRN-SECBINFHSA-N 1 0 154.257 0.881 40 0 ACABRO C1CC[C@H](CN2CC[NH2+]CC2)OC1 34414713 166093957 /nfs/dbraw/zinc/09/39/57/166093957.db2.gz MKVZCUKEVHIJLL-SNVBAGLBSA-N 1 0 184.283 0.461 40 0 ACABRO C1CN(CC2CC2)CC2(C[NH2+]C2)O1 96050996 166095518 /nfs/dbraw/zinc/09/55/18/166095518.db2.gz WLZZGNSIIIBTNX-UHFFFAOYSA-N 1 0 182.267 0.071 40 0 ACABRO C1C[NH+]2CCC1C2 34110562 166095634 /nfs/dbraw/zinc/09/56/34/166095634.db2.gz JVCBVWTTXCNJBJ-UHFFFAOYSA-N 1 0 97.161 0.712 40 0 ACABRO C1CN(CC2CC2)[C@H]2C[NH2+]C[C@H]2O1 96054459 166095702 /nfs/dbraw/zinc/09/57/02/166095702.db2.gz USXHMWRBRNDINW-VHSXEESVSA-N 1 0 182.267 0.069 40 0 ACABRO C1CN2CC[NH+](C1)CC2 22590384 166095760 /nfs/dbraw/zinc/09/57/60/166095760.db2.gz DYQFUHFIBUCCMI-UHFFFAOYSA-N 1 0 126.203 0.008 40 0 in-vitro ACABRO C1CN([C@H]2CC[N@@H+](C3CC3)C2)CC[NH2+]1 44678638 166096065 /nfs/dbraw/zinc/09/60/65/166096065.db2.gz AYIXDYPZKGHWCD-NSHDSACASA-N 1 0 195.310 0.128 40 0 ACABRO C1C[NH2+][C@@]2(C1)CCO2 85221613 166096661 /nfs/dbraw/zinc/09/66/61/166096661.db2.gz XQZWHMCYNMYLLP-ZCFIWIBFSA-N 1 0 113.160 0.486 40 0 ACABRO C1C[NH2+][C@@H]2COCC[C@H]2C1 24181058 166096798 /nfs/dbraw/zinc/09/67/98/166096798.db2.gz AWUHIBIWUREKQK-HTQZYQBOSA-N 1 0 141.214 0.775 40 0 ACABRO C1C[NH2+][C@H]2COC[C@H]2C1 59396892 166096818 /nfs/dbraw/zinc/09/68/18/166096818.db2.gz ZZWFAKPWUUTAEQ-RQJHMYQMSA-N 1 0 127.187 0.385 40 0 ACABRO C1C[NH2+][C@@H]2CCO[C@@H]2C1 83267372 166096963 /nfs/dbraw/zinc/09/69/63/166096963.db2.gz GZJVTAUEKSQLNO-RNFRBKRXSA-N 1 0 127.187 0.527 40 0 ACABRO C1C[NH2+][C@@H]2CCC[C@H]2OC1 24513136 166096978 /nfs/dbraw/zinc/09/69/78/166096978.db2.gz NJJUVEHYGBGSLY-HTQZYQBOSA-N 1 0 141.214 0.917 40 0 ACABRO C1C[NH2+][C@H]2COC[C@@H]2C1 59396894 166097010 /nfs/dbraw/zinc/09/70/10/166097010.db2.gz ZZWFAKPWUUTAEQ-BQBZGAKWSA-N 1 0 127.187 0.385 40 0 ACABRO C1C[NH2+][C@@H]2COC[C@@H]2C1 59396899 166097156 /nfs/dbraw/zinc/09/71/56/166097156.db2.gz ZZWFAKPWUUTAEQ-NKWVEPMBSA-N 1 0 127.187 0.385 40 0 ACABRO C1C[NH2+][C@@H]2CCO[C@H]2C1 83267373 166097223 /nfs/dbraw/zinc/09/72/23/166097223.db2.gz GZJVTAUEKSQLNO-RQJHMYQMSA-N 1 0 127.187 0.527 40 0 ACABRO C1C[NH2+][C@H]2CCO[C@H]2C1 83267375 166097554 /nfs/dbraw/zinc/09/75/54/166097554.db2.gz GZJVTAUEKSQLNO-BQBZGAKWSA-N 1 0 127.187 0.527 40 0 ACABRO C1C[NH2+][C@H]2COCC[C@@H]2C1 24181055 166097755 /nfs/dbraw/zinc/09/77/55/166097755.db2.gz AWUHIBIWUREKQK-YUMQZZPRSA-N 1 0 141.214 0.775 40 0 ACABRO C1C[NH2+][C@H](CNC2CC2)C1 40408253 166097767 /nfs/dbraw/zinc/09/77/67/166097767.db2.gz QVTRSGQKTOVAAA-QMMMGPOBSA-N 1 0 140.230 0.490 40 0 ACABRO C1C[NH2+]C[C@H]2CC[C@@H](C1)O2 17892738 166097924 /nfs/dbraw/zinc/09/79/24/166097924.db2.gz RZVBYFINFVLGEA-HTQZYQBOSA-N 1 0 141.214 0.917 40 0 ACABRO C1C[NH2+][C@@H]2CCC[C@@H]2OC1 24513130 166098057 /nfs/dbraw/zinc/09/80/57/166098057.db2.gz NJJUVEHYGBGSLY-SFYZADRCSA-N 1 0 141.214 0.917 40 0 ACABRO C1C[NH2+][C@H]2CNCC[C@H]2C1 24181050 166098078 /nfs/dbraw/zinc/09/80/78/166098078.db2.gz XOYWYIBCMNHXFE-SFYZADRCSA-N 1 0 140.230 0.348 40 0 ACABRO C1C[NH2+][C@H]2CCC[C@@H]2OC1 24513133 166098174 /nfs/dbraw/zinc/09/81/74/166098174.db2.gz NJJUVEHYGBGSLY-YUMQZZPRSA-N 1 0 141.214 0.917 40 0 ACABRO C1C[NH2+][C@H]2CCO[C@@H]2C1 83267374 166098352 /nfs/dbraw/zinc/09/83/52/166098352.db2.gz GZJVTAUEKSQLNO-NKWVEPMBSA-N 1 0 127.187 0.527 40 0 ACABRO C1C[NH2+][C@H]2COCC[C@H]2C1 24181061 166098447 /nfs/dbraw/zinc/09/84/47/166098447.db2.gz AWUHIBIWUREKQK-SFYZADRCSA-N 1 0 141.214 0.775 40 0 ACABRO C1C[NH2+]C[C@H](NC2CC2)C1 43323583 166098548 /nfs/dbraw/zinc/09/85/48/166098548.db2.gz ZMIGJHHQCUHNJJ-MRVPVSSYSA-N 1 0 140.230 0.490 40 0 ACABRO C1C[NH2+][C@@H]2COC[C@H]2C1 59396897 166098640 /nfs/dbraw/zinc/09/86/40/166098640.db2.gz ZZWFAKPWUUTAEQ-RNFRBKRXSA-N 1 0 127.187 0.385 40 0 ACABRO C1C[NH2+][C@]2(C1)CCO2 85221614 166098786 /nfs/dbraw/zinc/09/87/86/166098786.db2.gz XQZWHMCYNMYLLP-LURJTMIESA-N 1 0 113.160 0.486 40 0 ACABRO C1C[NH2+][C@H]2CCC[C@H]2OC1 24513138 166098843 /nfs/dbraw/zinc/09/88/43/166098843.db2.gz NJJUVEHYGBGSLY-JGVFFNPUSA-N 1 0 141.214 0.917 40 0 ACABRO C1CO[C@H](COC[C@H]2CC[NH2+]2)C1 42784304 166099242 /nfs/dbraw/zinc/09/92/42/166099242.db2.gz OZTNGUVEHUENGQ-BDAKNGLRSA-N 1 0 171.240 0.544 40 0 ACABRO C1CO[C@@H](C[NH2+]C2CC2)C1 19277262 166099528 /nfs/dbraw/zinc/09/95/28/166099528.db2.gz NECZPVSPSYGACG-MRVPVSSYSA-N 1 0 141.214 0.917 40 0 ACABRO C1CO[C@@H](COC[C@H]2CC[NH2+]2)C1 42784303 166099613 /nfs/dbraw/zinc/09/96/13/166099613.db2.gz OZTNGUVEHUENGQ-RKDXNWHRSA-N 1 0 171.240 0.544 40 0 ACABRO C1CO[C@@H](COC[C@@H]2CC[NH2+]2)C1 42784301 166099800 /nfs/dbraw/zinc/09/98/00/166099800.db2.gz OZTNGUVEHUENGQ-DTWKUNHWSA-N 1 0 171.240 0.544 40 0 ACABRO C1CO[C@H](C[NH2+]C2CC2)C1 19277264 166100357 /nfs/dbraw/zinc/10/03/57/166100357.db2.gz NECZPVSPSYGACG-QMMMGPOBSA-N 1 0 141.214 0.917 40 0 ACABRO C1CO[C@@H](COC2CC3(C[NH2+]C3)C2)C1 96509146 166100553 /nfs/dbraw/zinc/10/05/53/166100553.db2.gz ITVAPUWIDDQJCY-SECBINFHSA-N 1 0 197.278 0.934 40 0 ACABRO C1COCC[C@]2(C1)CC[NH2+]2 75769087 166101149 /nfs/dbraw/zinc/10/11/49/166101149.db2.gz JIVHIXXERIBFJJ-QMMMGPOBSA-N 1 0 141.214 0.919 40 0 ACABRO C1COCC[C@@]2(C1)CC[NH2+]2 75769085 166101296 /nfs/dbraw/zinc/10/12/96/166101296.db2.gz JIVHIXXERIBFJJ-MRVPVSSYSA-N 1 0 141.214 0.919 40 0 ACABRO C1CO[C@@]2(CCSC2)C[NH2+]1 82405445 166101622 /nfs/dbraw/zinc/10/16/22/166101622.db2.gz KJKKYCLQGXXIMV-ZETCQYMHSA-N 1 0 159.254 0.482 40 0 ACABRO C1CO[C@@H]2[C@H](CC[C@H]2OCC2CC2)[NH2+]1 306132820 166101959 /nfs/dbraw/zinc/10/19/59/166101959.db2.gz LTAZKAFKUIFAEB-HBNTYKKESA-N 1 0 197.278 0.932 40 0 ACABRO C1CO[C@H](COC[C@@H]2CC[NH2+]2)C1 42784302 166101995 /nfs/dbraw/zinc/10/19/95/166101995.db2.gz OZTNGUVEHUENGQ-IUCAKERBSA-N 1 0 171.240 0.544 40 0 ACABRO C1CO[C@H](COC2CC3(C[NH2+]C3)C2)C1 96509147 166102003 /nfs/dbraw/zinc/10/20/03/166102003.db2.gz ITVAPUWIDDQJCY-VIFPVBQESA-N 1 0 197.278 0.934 40 0 ACABRO C1C[C@@H]2CC[C@H](C[NH2+]1)O2 84238509 166102381 /nfs/dbraw/zinc/10/23/81/166102381.db2.gz WWPSNCRLHCSSDS-NKWVEPMBSA-N 1 0 127.187 0.527 40 0 ACABRO C1C[C@@H](N2CCSCC2)C[NH2+]1 51783443 166102595 /nfs/dbraw/zinc/10/25/95/166102595.db2.gz GIWNFPVLTSATQD-MRVPVSSYSA-N 1 0 172.297 0.397 40 0 ACABRO C1C[C@@H](COC2C[NH2+]C2)CO1 54931720 166103104 /nfs/dbraw/zinc/10/31/04/166103104.db2.gz MXSHDIHAPJDSPI-SSDOTTSWSA-N 1 0 157.213 0.011 40 0 ACABRO C1CSCC2(COC2)[NH2+]1 306145955 166103433 /nfs/dbraw/zinc/10/34/33/166103433.db2.gz XBZMLMSUQLEMSX-UHFFFAOYSA-N 1 0 145.227 0.092 40 0 ACABRO C1CO[C@]2(CCSC2)C[NH2+]1 82405446 166103535 /nfs/dbraw/zinc/10/35/35/166103535.db2.gz KJKKYCLQGXXIMV-SSDOTTSWSA-N 1 0 159.254 0.482 40 0 ACABRO C1CSCC2(CSC2)[NH2+]1 306145343 166103631 /nfs/dbraw/zinc/10/36/31/166103631.db2.gz CCILNQSJIIMAPM-UHFFFAOYSA-N 1 0 161.295 0.808 40 0 ACABRO C1C[C@@H]2C[NH2+][C@H]1CO2 95743227 166103996 /nfs/dbraw/zinc/10/39/96/166103996.db2.gz JNYWVERKQKRXSL-PHDIDXHHSA-N 1 0 113.160 0.137 40 0 ACABRO C1C[C@@H]([NH+]2CCC3(CC2)COC3)CO1 96051236 166104204 /nfs/dbraw/zinc/10/42/04/166104204.db2.gz OVODBTSEWGKOJP-SNVBAGLBSA-N 1 0 197.278 0.888 40 0 ACABRO C1C[C@H](COC2C[NH2+]C2)CO1 54931721 166105347 /nfs/dbraw/zinc/10/53/47/166105347.db2.gz MXSHDIHAPJDSPI-ZETCQYMHSA-N 1 0 157.213 0.011 40 0 ACABRO C1C[C@@H]2[NH2+]CCN[C@@H]2C1 39095704 166105793 /nfs/dbraw/zinc/10/57/93/166105793.db2.gz HIWGVEJBTWMJEP-KNVOCYPGSA-N 1 0 126.203 0.100 40 0 ACABRO C1C[C@@H]2Cc3nnsc3[C@H]1[NH2+]2 19014504 166105983 /nfs/dbraw/zinc/10/59/83/166105983.db2.gz JEUXPVGPWHTGGM-UHNVWZDZSA-N 1 0 167.237 0.887 40 0 ACABRO C1C[C@@H]2[NH2+]CCN(C3CC3)[C@@H]2C1 218846882 166106087 /nfs/dbraw/zinc/10/60/87/166106087.db2.gz IUDYSYMQKMITLB-VHSXEESVSA-N 1 0 166.268 0.975 40 0 ACABRO C1C[C@H](N2CCSCC2)C[NH2+]1 51783445 166106353 /nfs/dbraw/zinc/10/63/53/166106353.db2.gz GIWNFPVLTSATQD-QMMMGPOBSA-N 1 0 172.297 0.397 40 0 ACABRO C1C[C@@H]2NCC[NH2+][C@H]2C1 39095706 166106450 /nfs/dbraw/zinc/10/64/50/166106450.db2.gz HIWGVEJBTWMJEP-BQBZGAKWSA-N 1 0 126.203 0.100 40 0 ACABRO C1C[C@@]2(C[NH2+]1)C[C@@H](OCC1CC1)CO2 96219975 166107108 /nfs/dbraw/zinc/10/71/08/166107108.db2.gz OULBQORWMHQAEZ-MNOVXSKESA-N 1 0 197.278 0.934 40 0 ACABRO C1C[C@H]([NH+]2CCC3(CC2)COC3)CO1 96051237 166107248 /nfs/dbraw/zinc/10/72/48/166107248.db2.gz OVODBTSEWGKOJP-JTQLQIEISA-N 1 0 197.278 0.888 40 0 ACABRO C1C[C@@]2(C[NH2+]1)C[C@H](OCC1CC1)CO2 96219978 166107307 /nfs/dbraw/zinc/10/73/07/166107307.db2.gz OULBQORWMHQAEZ-QWRGUYRKSA-N 1 0 197.278 0.934 40 0 ACABRO C1C[C@H]2NCC[NH2+][C@@H]2C1 39095702 166108208 /nfs/dbraw/zinc/10/82/08/166108208.db2.gz HIWGVEJBTWMJEP-RNFRBKRXSA-N 1 0 126.203 0.100 40 0 ACABRO C1[NH2+]C[C@@H]2[C@H]1C[C@@H]1CCN21 238855944 166108216 /nfs/dbraw/zinc/10/82/16/166108216.db2.gz UHXHEZZUORBPBE-BIIVOSGPSA-N 1 0 138.214 0.052 40 0 ACABRO C1C[C@H]2OCC[C@H]2[NH2+]1 76570303 166108337 /nfs/dbraw/zinc/10/83/37/166108337.db2.gz SSOZXXUSHMYCRH-PHDIDXHHSA-N 1 0 113.160 0.137 40 0 ACABRO C1Cc2nc(C3CC3)nnc2C[NH2+]1 90755480 166108604 /nfs/dbraw/zinc/10/86/04/166108604.db2.gz NFDQSSYTLFCKTJ-UHFFFAOYSA-N 1 0 176.223 0.395 40 0 ACABRO C1C[C@H]2[NH2+][C@@H]1Cc1nnsc12 19014502 166108680 /nfs/dbraw/zinc/10/86/80/166108680.db2.gz JEUXPVGPWHTGGM-CRCLSJGQSA-N 1 0 167.237 0.887 40 0 ACABRO C1C[C@H]2[NH2+]CCN(C3CC3)[C@@H]2C1 218846805 166109053 /nfs/dbraw/zinc/10/90/53/166109053.db2.gz IUDYSYMQKMITLB-NXEZZACHSA-N 1 0 166.268 0.975 40 0 ACABRO C1C[C@]2(C[NH2+]1)C[C@H](OCC1CC1)CO2 96219972 166109121 /nfs/dbraw/zinc/10/91/21/166109121.db2.gz OULBQORWMHQAEZ-WDEREUQCSA-N 1 0 197.278 0.934 40 0 ACABRO C1C[C@H]2C[C@@H](C1)[NH2+]2 20596506 166109388 /nfs/dbraw/zinc/10/93/88/166109388.db2.gz DENNCEQUAZKJGC-OLQVQODUSA-N 1 0 97.161 0.901 40 0 ACABRO C1Cc2c(C3CC3)n[nH]c2C[NH2+]1 38540605 166109485 /nfs/dbraw/zinc/10/94/85/166109485.db2.gz OHHWBCXMOLDVJK-UHFFFAOYSA-N 1 0 163.224 0.933 40 0 ACABRO C1C[C@]2(C[NH2+]1)C[C@@H](OCC1CC1)CO2 96219970 166109532 /nfs/dbraw/zinc/10/95/32/166109532.db2.gz OULBQORWMHQAEZ-GHMZBOCLSA-N 1 0 197.278 0.934 40 0 ACABRO C1C[N+](=C2SCCS2)CCO1 28294567 166109855 /nfs/dbraw/zinc/10/98/55/166109855.db2.gz VVQIDRWZAMRYNA-UHFFFAOYSA-N 1 0 190.313 0.865 40 0 ACABRO C1C[C@H]2CO[C@@H](C1)C[NH2+]2 68577077 166110050 /nfs/dbraw/zinc/11/00/50/166110050.db2.gz ZOOFGOIZHNLOSH-BQBZGAKWSA-N 1 0 127.187 0.527 40 0 ACABRO C1C[C@H]2O[C@@H]1[C@H]1C[NH2+]C[C@@H]21 96904983 166110273 /nfs/dbraw/zinc/11/02/73/166110273.db2.gz GPLRZNABQAUBOS-KVFPUHGPSA-N 1 0 139.198 0.383 40 0 ACABRO C1S[C@H]2C[NH2+][C@@H]1C2 12362982 166110872 /nfs/dbraw/zinc/11/08/72/166110872.db2.gz LTQBUWVDIKUNHJ-RFZPGFLSSA-N 1 0 115.201 0.464 40 0 ACABRO C=CC(=O)N1CCC[C@@H]([NH3+])C1 41028188 166153689 /nfs/dbraw/zinc/15/36/89/166153689.db2.gz PEXKXXDOKRZDFT-SSDOTTSWSA-N 1 0 154.213 0.122 40 0 ACABRO C=CC(=O)NC1CCC([NH3+])CC1 51694663 166153793 /nfs/dbraw/zinc/15/37/93/166153793.db2.gz WLGWXZVPEDTYQZ-UHFFFAOYSA-N 1 0 168.240 0.559 40 0 ACABRO C=CC(=O)N1CCC[C@H]([NH3+])C1 41028187 166154097 /nfs/dbraw/zinc/15/40/97/166154097.db2.gz PEXKXXDOKRZDFT-ZETCQYMHSA-N 1 0 154.213 0.122 40 0 ACABRO CC(=O)C(C[NH+](C)C)C(C)=O 104118380 166234718 /nfs/dbraw/zinc/23/47/18/166234718.db2.gz JMPYHKJNIWHPSY-UHFFFAOYSA-N 1 0 157.213 0.342 40 0 ACABRO CC(=O)N(C)C[C@H]1CC[NH2+]C1 66351355 166251151 /nfs/dbraw/zinc/25/11/51/166251151.db2.gz QHEUECDMVWITEU-QMMMGPOBSA-N 1 0 156.229 0.074 40 0 ACABRO CC(=O)N(C)C[C@@H]1CCCC[NH2+]1 79438041 166251265 /nfs/dbraw/zinc/25/12/65/166251265.db2.gz UVEGOLMDNIOPLT-VIFPVBQESA-N 1 0 170.256 0.607 40 0 ACABRO CC(=O)N(C(C)C)[C@H]1CCC[NH2+]C1 79438141 166252133 /nfs/dbraw/zinc/25/21/33/166252133.db2.gz IJXUOLCEVVGWQT-JTQLQIEISA-N 1 0 184.283 0.995 40 0 ACABRO CC(=O)N(C(C)C)[C@@H]1CCC[NH2+]C1 79438139 166252483 /nfs/dbraw/zinc/25/24/83/166252483.db2.gz IJXUOLCEVVGWQT-SNVBAGLBSA-N 1 0 184.283 0.995 40 0 ACABRO CC(=O)N(C(C)C)[C@H]1CC[NH2+]C1 58234478 166252505 /nfs/dbraw/zinc/25/25/05/166252505.db2.gz QWKFLVPWCOHKDV-VIFPVBQESA-N 1 0 170.256 0.605 40 0 ACABRO CC(=O)N(C)C[C@H]1CCC[NH2+]C1 79438054 166252562 /nfs/dbraw/zinc/25/25/62/166252562.db2.gz DCBKFFCSDZBGFA-VIFPVBQESA-N 1 0 170.256 0.464 40 0 ACABRO CC(=O)N(C)C[C@H]1CCCC[NH2+]1 79438045 166252594 /nfs/dbraw/zinc/25/25/94/166252594.db2.gz UVEGOLMDNIOPLT-SECBINFHSA-N 1 0 170.256 0.607 40 0 ACABRO CC(=O)N(C)C[C@@H]1CCC[NH2+]C1 79438051 166252648 /nfs/dbraw/zinc/25/26/48/166252648.db2.gz DCBKFFCSDZBGFA-SECBINFHSA-N 1 0 170.256 0.464 40 0 ACABRO CC(=O)N(C)C[C@H]1CCC[NH2+]1 39080865 166252672 /nfs/dbraw/zinc/25/26/72/166252672.db2.gz PGEOUDHMKHWGEX-MRVPVSSYSA-N 1 0 156.229 0.217 40 0 ACABRO CC(=O)N(C(C)C)[C@@H]1CC[NH2+]C1 58234477 166252725 /nfs/dbraw/zinc/25/27/25/166252725.db2.gz QWKFLVPWCOHKDV-SECBINFHSA-N 1 0 170.256 0.605 40 0 ACABRO CC(=O)N(C)C[C@@H]1CC[NH2+]C1 66351356 166253017 /nfs/dbraw/zinc/25/30/17/166253017.db2.gz QHEUECDMVWITEU-MRVPVSSYSA-N 1 0 156.229 0.074 40 0 ACABRO CC(=O)N(C)C[C@@H]1CCC[NH2+]1 79438038 166253420 /nfs/dbraw/zinc/25/34/20/166253420.db2.gz PGEOUDHMKHWGEX-QMMMGPOBSA-N 1 0 156.229 0.217 40 0 ACABRO CC(=O)N(C[C@H]1CC[NH2+]C1)C1CC1 79438203 166253722 /nfs/dbraw/zinc/25/37/22/166253722.db2.gz RUZCWCBAGCCLHT-VIFPVBQESA-N 1 0 182.267 0.607 40 0 ACABRO CC(=O)N(C[C@@H]1CC[NH2+]C1)C1CC1 79438199 166253787 /nfs/dbraw/zinc/25/37/87/166253787.db2.gz RUZCWCBAGCCLHT-SECBINFHSA-N 1 0 182.267 0.607 40 0 ACABRO CC(=O)N(CC1CC[NH2+]CC1)C1CC1 79438230 166254405 /nfs/dbraw/zinc/25/44/05/166254405.db2.gz HNFFVYFKPSWVBR-UHFFFAOYSA-N 1 0 196.294 0.997 40 0 ACABRO CC(=O)N(C[C@@H]1CCC[NH2+]C1)C1CC1 79438225 166254886 /nfs/dbraw/zinc/25/48/86/166254886.db2.gz VPRPGWIKGZRCPX-SNVBAGLBSA-N 1 0 196.294 0.997 40 0 ACABRO CC(=O)N(C[C@H]1CCC[NH2+]C1)C1CC1 79438227 166254997 /nfs/dbraw/zinc/25/49/97/166254997.db2.gz VPRPGWIKGZRCPX-JTQLQIEISA-N 1 0 196.294 0.997 40 0 ACABRO CC(=O)N(C1CC1)[C@H]1CC[NH2+]C1 79438184 166255069 /nfs/dbraw/zinc/25/50/69/166255069.db2.gz FDYLUVNHXYRWKZ-VIFPVBQESA-N 1 0 168.240 0.359 40 0 ACABRO CC(=O)N(C[C@@H]1CC[NH2+]C1)C(C)C 79438132 166255173 /nfs/dbraw/zinc/25/51/73/166255173.db2.gz SUDXAYWTQPZJHQ-SNVBAGLBSA-N 1 0 184.283 0.853 40 0 ACABRO CC(=O)N(C[C@H]1CC[NH2+]C1)C(C)C 79438137 166255401 /nfs/dbraw/zinc/25/54/01/166255401.db2.gz SUDXAYWTQPZJHQ-JTQLQIEISA-N 1 0 184.283 0.853 40 0 ACABRO CC(=O)N(C[C@H]1CCC[NH2+]1)C(C)C 79438128 166255626 /nfs/dbraw/zinc/25/56/26/166255626.db2.gz JUGHPRHGBYUZAJ-SNVBAGLBSA-N 1 0 184.283 0.995 40 0 ACABRO CC(=O)N(C1CC1)[C@@H]1CC[NH2+]C1 79438182 166255655 /nfs/dbraw/zinc/25/56/55/166255655.db2.gz FDYLUVNHXYRWKZ-SECBINFHSA-N 1 0 168.240 0.359 40 0 ACABRO CC(=O)N(C1CC1)[C@H]1CCC[NH2+]C1 79438210 166255742 /nfs/dbraw/zinc/25/57/42/166255742.db2.gz RBOXZFBSCZVMNO-JTQLQIEISA-N 1 0 182.267 0.749 40 0 ACABRO CC(=O)N(C[C@@H]1CCC[NH2+]1)C(C)C 79438123 166255877 /nfs/dbraw/zinc/25/58/77/166255877.db2.gz JUGHPRHGBYUZAJ-JTQLQIEISA-N 1 0 184.283 0.995 40 0 ACABRO CC(=O)N(C1CC1)[C@@H]1CCC[NH2+]C1 79438207 166256097 /nfs/dbraw/zinc/25/60/97/166256097.db2.gz RBOXZFBSCZVMNO-SNVBAGLBSA-N 1 0 182.267 0.749 40 0 ACABRO CC(=O)N1CCC2(CCC[NH2+]2)CC1 96227992 166256993 /nfs/dbraw/zinc/25/69/93/166256993.db2.gz VOEPQAZOLJROQO-UHFFFAOYSA-N 1 0 182.267 0.751 40 0 ACABRO CC(=O)N1CCC2(CC[NH2+]CC2)CC1 95938213 166257167 /nfs/dbraw/zinc/25/71/67/166257167.db2.gz IJAGJCNXGXEORG-UHFFFAOYSA-N 1 0 196.294 0.999 40 0 ACABRO CC(=O)N1CCCC[C@H]1C[NH3+] 39070260 166257502 /nfs/dbraw/zinc/25/75/02/166257502.db2.gz IFXFIQIQIRZTIA-QMMMGPOBSA-N 1 0 156.229 0.346 40 0 ACABRO CC(=O)N1CCCC[C@@H]1C[NH3+] 44541798 166257682 /nfs/dbraw/zinc/25/76/82/166257682.db2.gz IFXFIQIQIRZTIA-MRVPVSSYSA-N 1 0 156.229 0.346 40 0 ACABRO CC(=O)N1CCCC[C@@]12CC[NH2+]C2 96203142 166257984 /nfs/dbraw/zinc/25/79/84/166257984.db2.gz ZWLZSAJGZZZWHE-JTQLQIEISA-N 1 0 182.267 0.751 40 0 ACABRO CC(=O)N1CCCC[C@H]1C(N)=[NH2+] 83428652 166258024 /nfs/dbraw/zinc/25/80/24/166258024.db2.gz JYWBWPZGENIUFK-ZETCQYMHSA-N 1 0 169.228 0.323 40 0 ACABRO CC(=O)[N+]1=CN(C)C(C)(C)C1 17126154 166258320 /nfs/dbraw/zinc/25/83/20/166258320.db2.gz ZSKQZPPFEVKAEL-UHFFFAOYSA-N 1 0 155.221 0.298 40 0 ACABRO CC(=O)N1CCC(C[NH2+]C2CC2)CC1 79437503 166258564 /nfs/dbraw/zinc/25/85/64/166258564.db2.gz HQTMJSPTRQADGK-UHFFFAOYSA-N 1 0 196.294 0.997 40 0 ACABRO CC(=O)N1CCCC[C@@H]1C(N)=[NH2+] 83428651 166259268 /nfs/dbraw/zinc/25/92/68/166259268.db2.gz JYWBWPZGENIUFK-SSDOTTSWSA-N 1 0 169.228 0.323 40 0 ACABRO CC(=O)N1CCC[C@@]2(CCC[NH2+]C2)C1 33426574 166259851 /nfs/dbraw/zinc/25/98/51/166259851.db2.gz RLODBZHKCIMPMO-LLVKDONJSA-N 1 0 196.294 0.999 40 0 ACABRO CC(=O)N1CCC[C@H]1[C@H]1CCC[NH2+]1 51358829 166260026 /nfs/dbraw/zinc/26/00/26/166260026.db2.gz LAQOEMMPVRTAGE-ZJUUUORDSA-N 1 0 182.267 0.749 40 0 ACABRO CC(=O)N1CCC[C@@H]([NH2+]C(C)C)C1 79437420 166260119 /nfs/dbraw/zinc/26/01/19/166260119.db2.gz MDHFVVCGPWZZRH-SNVBAGLBSA-N 1 0 184.283 0.995 40 0 ACABRO CC(=O)N1CCC[C@@H]1C[NH2+]C(C)C 79437410 166260526 /nfs/dbraw/zinc/26/05/26/166260526.db2.gz LDKHDQVURGAXKV-SNVBAGLBSA-N 1 0 184.283 0.995 40 0 ACABRO CC(=O)N1CCC[C@@H](C[NH2+]C2CC2)C1 79437499 166260698 /nfs/dbraw/zinc/26/06/98/166260698.db2.gz GGHUJLJGKOTOCN-JTQLQIEISA-N 1 0 196.294 0.997 40 0 ACABRO CC(=O)N1CCC[C@]2(CCC[NH2+]C2)C1 33426575 166260721 /nfs/dbraw/zinc/26/07/21/166260721.db2.gz RLODBZHKCIMPMO-NSHDSACASA-N 1 0 196.294 0.999 40 0 ACABRO CC(=O)N1CCC[C@H]([NH2+]C(C)C)C1 79437424 166260750 /nfs/dbraw/zinc/26/07/50/166260750.db2.gz MDHFVVCGPWZZRH-JTQLQIEISA-N 1 0 184.283 0.995 40 0 ACABRO CC(=O)N1CCC[C@H]([NH2+]C2CC2)C1 79437479 166260861 /nfs/dbraw/zinc/26/08/61/166260861.db2.gz YPWQBCTVFJVETL-JTQLQIEISA-N 1 0 182.267 0.749 40 0 ACABRO CC(=O)N1CCC[C@@H](C(N)=[NH2+])C1 83428654 166261254 /nfs/dbraw/zinc/26/12/54/166261254.db2.gz HWPMVPWZZCQHRX-SSDOTTSWSA-N 1 0 169.228 0.181 40 0 ACABRO CC(=O)N1CCC[C@H]1C[NH2+]C1CC1 79437467 166261522 /nfs/dbraw/zinc/26/15/22/166261522.db2.gz TVHNNAVSFWINGD-JTQLQIEISA-N 1 0 182.267 0.749 40 0 ACABRO CC(=O)N1CCC[C@@H]([NH2+]C2CC2)C1 79437484 166261629 /nfs/dbraw/zinc/26/16/29/166261629.db2.gz YPWQBCTVFJVETL-SNVBAGLBSA-N 1 0 182.267 0.749 40 0 ACABRO CC(=O)N1CCC[C@@H]1C[NH2+]C1CC1 79437462 166261737 /nfs/dbraw/zinc/26/17/37/166261737.db2.gz TVHNNAVSFWINGD-SNVBAGLBSA-N 1 0 182.267 0.749 40 0 ACABRO CC(=O)N1CCC[C@H](C(N)=[NH2+])C1 83428653 166261758 /nfs/dbraw/zinc/26/17/58/166261758.db2.gz HWPMVPWZZCQHRX-ZETCQYMHSA-N 1 0 169.228 0.181 40 0 ACABRO CC(=O)N1CCCC[C@]12CC[NH2+]C2 96203143 166261795 /nfs/dbraw/zinc/26/17/95/166261795.db2.gz ZWLZSAJGZZZWHE-SNVBAGLBSA-N 1 0 182.267 0.751 40 0 ACABRO CC(=O)N1CCC[C@H](C[NH2+]C2CC2)C1 79437496 166261804 /nfs/dbraw/zinc/26/18/04/166261804.db2.gz GGHUJLJGKOTOCN-SNVBAGLBSA-N 1 0 196.294 0.997 40 0 ACABRO CC(=O)N1CCC[C@@H]1[C@@H]1CCC[NH2+]1 51358826 166261924 /nfs/dbraw/zinc/26/19/24/166261924.db2.gz LAQOEMMPVRTAGE-VHSXEESVSA-N 1 0 182.267 0.749 40 0 ACABRO CC(=O)N1CCC[C@H]1[C@@H]1CCC[NH2+]1 51358827 166262104 /nfs/dbraw/zinc/26/21/04/166262104.db2.gz LAQOEMMPVRTAGE-UWVGGRQHSA-N 1 0 182.267 0.749 40 0 ACABRO CC(=O)N1CCC[C@@H]1[C@H]1CCC[NH2+]1 51358828 166262277 /nfs/dbraw/zinc/26/22/77/166262277.db2.gz LAQOEMMPVRTAGE-NXEZZACHSA-N 1 0 182.267 0.749 40 0 ACABRO CC(=O)N1CCC[C@H]1C[NH2+]C(C)C 79437407 166262444 /nfs/dbraw/zinc/26/24/44/166262444.db2.gz LDKHDQVURGAXKV-JTQLQIEISA-N 1 0 184.283 0.995 40 0 ACABRO CC(=O)N1CC[C@H]([NH2+]C(C)C)C1 79437398 166263320 /nfs/dbraw/zinc/26/33/20/166263320.db2.gz OKFGNPSQNOUFMS-VIFPVBQESA-N 1 0 170.256 0.605 40 0 ACABRO CC(=O)N1CC[C@H](C[NH2+]C(C)C)C1 79437418 166263418 /nfs/dbraw/zinc/26/34/18/166263418.db2.gz XKAYQENCZCDNOE-SNVBAGLBSA-N 1 0 184.283 0.853 40 0 ACABRO CC(=O)N1CC[C@H](C[NH2+]C2CC2)C1 79437469 166263506 /nfs/dbraw/zinc/26/35/06/166263506.db2.gz LBPMUDFBCHEGRJ-SECBINFHSA-N 1 0 182.267 0.607 40 0 ACABRO CC(=O)N1CC[NH2+][C@H]2CCCC[C@H]21 72210174 166263929 /nfs/dbraw/zinc/26/39/29/166263929.db2.gz JMDUCUUJJMQSSP-VHSXEESVSA-N 1 0 182.267 0.749 40 0 ACABRO CC(=O)N1CC[NH2+][C@H]2CCCC[C@@H]21 72210172 166264317 /nfs/dbraw/zinc/26/43/17/166264317.db2.gz JMDUCUUJJMQSSP-UWVGGRQHSA-N 1 0 182.267 0.749 40 0 ACABRO CC(=O)N1CC[C@H]2C[NH2+]C[C@@H]2CC1 59570415 166264330 /nfs/dbraw/zinc/26/43/30/166264330.db2.gz LWNZPPREVFPPPF-UWVGGRQHSA-N 1 0 182.267 0.464 40 0 ACABRO CC(=O)N1CC[C@@H](C[NH2+]C2CC2)C1 79437474 166264422 /nfs/dbraw/zinc/26/44/22/166264422.db2.gz LBPMUDFBCHEGRJ-VIFPVBQESA-N 1 0 182.267 0.607 40 0 ACABRO CC(=O)N1CC[C@@H](C[NH2+]C(C)C)C1 79437413 166264801 /nfs/dbraw/zinc/26/48/01/166264801.db2.gz XKAYQENCZCDNOE-JTQLQIEISA-N 1 0 184.283 0.853 40 0 ACABRO CC(=O)N1CC[C@@H]2C[NH2+]C[C@H]2CC1 59570416 166264812 /nfs/dbraw/zinc/26/48/12/166264812.db2.gz LWNZPPREVFPPPF-NXEZZACHSA-N 1 0 182.267 0.464 40 0 ACABRO CC(=O)N1CC[C@@H]([NH2+]C2CC2)C1 79437459 166264878 /nfs/dbraw/zinc/26/48/78/166264878.db2.gz MTEJQFDBGYDGNX-SECBINFHSA-N 1 0 168.240 0.359 40 0 ACABRO CC(=O)N1CC[NH2+][C@@H]2CCCC[C@@H]21 72210173 166264892 /nfs/dbraw/zinc/26/48/92/166264892.db2.gz JMDUCUUJJMQSSP-ZJUUUORDSA-N 1 0 182.267 0.749 40 0 ACABRO CC(=O)N1CC[C@@H]([NH2+]C(C)C)C1 79437394 166264972 /nfs/dbraw/zinc/26/49/72/166264972.db2.gz OKFGNPSQNOUFMS-SECBINFHSA-N 1 0 170.256 0.605 40 0 ACABRO CC(=O)N1CC[C@H]([NH2+]C2CC2)C1 79437453 166265051 /nfs/dbraw/zinc/26/50/51/166265051.db2.gz MTEJQFDBGYDGNX-VIFPVBQESA-N 1 0 168.240 0.359 40 0 ACABRO CC(=O)N1CC[NH2+][C@@H]2CCCC[C@H]21 72210175 166265328 /nfs/dbraw/zinc/26/53/28/166265328.db2.gz JMDUCUUJJMQSSP-NXEZZACHSA-N 1 0 182.267 0.749 40 0 ACABRO CC(=O)N1C[C@@H]2CCC[C@@H]([NH3+])[C@H]2C1 225575234 166266474 /nfs/dbraw/zinc/26/64/74/166266474.db2.gz NGEQCXDBQCJUKR-LPEHRKFASA-N 1 0 182.267 0.592 40 0 in-vitro ACABRO CC(=O)N1[C@H](C)[C@H](C)[NH2+][C@@H](C)[C@H]1C 217765846 166266892 /nfs/dbraw/zinc/26/68/92/166266892.db2.gz VSXCRGOTCLUJJF-RBXMUDONSA-N 1 0 184.283 0.992 40 0 ACABRO CC(=O)N1[C@H](C)[C@H](C)[NH2+][C@H](C)[C@H]1C 217765914 166267030 /nfs/dbraw/zinc/26/70/30/166267030.db2.gz VSXCRGOTCLUJJF-BZNPZCIMSA-N 1 0 184.283 0.992 40 0 ACABRO CC(=O)N1C[C@@H]2CCC[C@H]([NH3+])[C@H]2C1 225575267 166267461 /nfs/dbraw/zinc/26/74/61/166267461.db2.gz NGEQCXDBQCJUKR-GUBZILKMSA-N 1 0 182.267 0.592 40 0 in-vitro ACABRO CC(=O)N1[C@@H](C)[C@@H](C)[NH2+][C@@H](C)[C@H]1C 242688569 166267480 /nfs/dbraw/zinc/26/74/80/166267480.db2.gz VSXCRGOTCLUJJF-OJOKCITNSA-N 1 0 184.283 0.992 40 0 ACABRO CC(=O)N1C[C@H]2CCC[NH2+][C@H]2C1 34540360 166267520 /nfs/dbraw/zinc/26/75/20/166267520.db2.gz SQSQXLWKABIKHW-BDAKNGLRSA-N 1 0 168.240 0.217 40 0 ACABRO CC(=O)NC12CC[NH+](CC1)CC2 38886837 166268834 /nfs/dbraw/zinc/26/88/34/166268834.db2.gz QBBCDCAKMDTCPG-UHFFFAOYSA-N 1 0 168.240 0.361 40 0 ACABRO CC(=O)NC1C[C@@H]2CCC[C@H](C1)[NH2+]2 4388675 166269398 /nfs/dbraw/zinc/26/93/98/166269398.db2.gz SWXUBSGSRROERZ-ULKQDVFKSA-N 1 0 182.267 0.796 40 0 ACABRO CC(=O)NCCC[NH+]1CCCCC1 10276717 166272312 /nfs/dbraw/zinc/27/23/12/166272312.db2.gz CIDKOBUOHDYTCE-UHFFFAOYSA-N 1 0 184.283 0.999 40 0 ACABRO CC(=O)NCCC[NH+]1CCCC1 13668931 166272546 /nfs/dbraw/zinc/27/25/46/166272546.db2.gz QCUHKTYDFKOTLB-UHFFFAOYSA-N 1 0 170.256 0.608 40 0 ACABRO CC(=O)NCC1([NH3+])CCCC1 6744531 166273114 /nfs/dbraw/zinc/27/31/14/166273114.db2.gz AAYADNUNPAHPFS-UHFFFAOYSA-N 1 0 156.229 0.394 40 0 ACABRO CC(=O)NCc1cccc[n+]1C 1710678 166278709 /nfs/dbraw/zinc/27/87/09/166278709.db2.gz ILUPVHOVNZZVFQ-UHFFFAOYSA-O 1 0 165.216 0.147 40 0 ACABRO CC(=O)N[C@@H]1CCC[C@@H]([NH3+])C1 19421950 166279253 /nfs/dbraw/zinc/27/92/53/166279253.db2.gz KRARJZJDZKLDTA-HTQZYQBOSA-N 1 0 156.229 0.392 40 0 ACABRO CC(=O)N[C@@H]1CCCC[C@H]1[NH3+] 38049480 166279562 /nfs/dbraw/zinc/27/95/62/166279562.db2.gz JDKZDCWZINFNFM-HTQZYQBOSA-N 1 0 156.229 0.392 40 0 ACABRO CC(=O)N[C@H]1CC[C@H]([NH3+])CC1 100178530 166279671 /nfs/dbraw/zinc/27/96/71/166279671.db2.gz DGCIBJXJCNPBTN-OCAPTIKFSA-N 1 0 156.229 0.392 40 0 ACABRO CC(=O)N[C@@H]1CCCC[C@@H]1[NH3+] 38049478 166279998 /nfs/dbraw/zinc/27/99/98/166279998.db2.gz JDKZDCWZINFNFM-JGVFFNPUSA-N 1 0 156.229 0.392 40 0 ACABRO CC(=O)N[C@@H]1CCC[C@H]([NH3+])C1 19421954 166280076 /nfs/dbraw/zinc/28/00/76/166280076.db2.gz KRARJZJDZKLDTA-JGVFFNPUSA-N 1 0 156.229 0.392 40 0 ACABRO CC(=O)N[C@H]1CCC[C@@H]([NH3+])C1 19421952 166281626 /nfs/dbraw/zinc/28/16/26/166281626.db2.gz KRARJZJDZKLDTA-SFYZADRCSA-N 1 0 156.229 0.392 40 0 ACABRO CC(=O)N[C@H]1CCC[C@H]([NH3+])C1 19421956 166282132 /nfs/dbraw/zinc/28/21/32/166282132.db2.gz KRARJZJDZKLDTA-YUMQZZPRSA-N 1 0 156.229 0.392 40 0 ACABRO CC(=O)N[C@H]1CCCC[C@H]1[NH3+] 38049481 166282280 /nfs/dbraw/zinc/28/22/80/166282280.db2.gz JDKZDCWZINFNFM-SFYZADRCSA-N 1 0 156.229 0.392 40 0 ACABRO CC(=O)N[C@H]1CCCC[C@@H]1[NH3+] 38049479 166283161 /nfs/dbraw/zinc/28/31/61/166283161.db2.gz JDKZDCWZINFNFM-YUMQZZPRSA-N 1 0 156.229 0.392 40 0 ACABRO CC(=O)Nc1nc(C[NH3+])cs1 62720097 166285356 /nfs/dbraw/zinc/28/53/56/166285356.db2.gz CYKODBZXBULSII-UHFFFAOYSA-N 1 0 171.225 0.560 40 0 ACABRO CC(=O)OCc1cc[n+](C)cc1 2022786 166288323 /nfs/dbraw/zinc/28/83/23/166288323.db2.gz AVZFGVKUKIPUJI-UHFFFAOYSA-N 1 0 166.200 0.574 40 0 ACABRO CC(=O)O[C@@H]1C[C@H]2CC(=O)C[C@@H]1[N@@H+]2C 26174588 166289973 /nfs/dbraw/zinc/28/99/73/166289973.db2.gz KGAJUIASUVGIAG-FKTZTGRPSA-N 1 0 197.234 0.354 40 0 ACABRO CC(=O)O[C@@H]1CCC[N@@H+](C)C1 1585334 166291234 /nfs/dbraw/zinc/29/12/34/166291234.db2.gz CTVJTRDKSBQDGV-MRVPVSSYSA-N 1 0 157.213 0.644 40 0 ACABRO CC(=O)O[C@@H]1C[C@@H]2CC(=O)C[C@H]1[N@@H+]2C 16958591 166291379 /nfs/dbraw/zinc/29/13/79/166291379.db2.gz KGAJUIASUVGIAG-FXBDTBDDSA-N 1 0 197.234 0.354 40 0 ACABRO CC(=O)O[C@H]1CCC[N@@H+](C)C1 5521516 166292202 /nfs/dbraw/zinc/29/22/02/166292202.db2.gz CTVJTRDKSBQDGV-QMMMGPOBSA-N 1 0 157.213 0.644 40 0 ACABRO CC(=O)O[C@H]1C[C@@H]2CC(=O)C[C@H]1[N@@H+]2C 102225605 166292759 /nfs/dbraw/zinc/29/27/59/166292759.db2.gz KGAJUIASUVGIAG-SFGNSQDASA-N 1 0 197.234 0.354 40 0 ACABRO CC(=O)O[C@H]1C[C@H]2CC(=O)C[C@@H]1[N@@H+]2C 5711976 166293838 /nfs/dbraw/zinc/29/38/38/166293838.db2.gz KGAJUIASUVGIAG-JEZHCXPESA-N 1 0 197.234 0.354 40 0 ACABRO CC(=O)[C@@H](C)C[NH+](C)C 6020696 166298264 /nfs/dbraw/zinc/29/82/64/166298264.db2.gz SDABKFFSTRDBBD-LURJTMIESA-N 1 0 129.203 0.773 40 0 ACABRO CC(=O)[C@@H]([NH3+])CC(C)C 1764161 166299292 /nfs/dbraw/zinc/29/92/92/166299292.db2.gz RVCJZAGFTBLSSU-ZETCQYMHSA-N 1 0 129.203 0.949 40 0 in-vitro ACABRO CC(=O)[C@@H]([NH3+])C(C)C 1570958 166299326 /nfs/dbraw/zinc/29/93/26/166299326.db2.gz LQKJPBCCNFJUCX-LURJTMIESA-N 1 0 115.176 0.559 40 0 in-vitro ACABRO CC(=O)[C@@H]1CC[N@@H+](C)C1 82836182 166300622 /nfs/dbraw/zinc/30/06/22/166300622.db2.gz ZEHJXVVABQHKFW-SSDOTTSWSA-N 1 0 127.187 0.527 40 0 ACABRO CC(=O)[C@H](C)C[NH+](C)C 6036515 166306312 /nfs/dbraw/zinc/30/63/12/166306312.db2.gz SDABKFFSTRDBBD-ZCFIWIBFSA-N 1 0 129.203 0.773 40 0 ACABRO CC(=O)[C@H]1CCC[NH2+]1 32218111 166308172 /nfs/dbraw/zinc/30/81/72/166308172.db2.gz FYCFJMPASVKULQ-ZCFIWIBFSA-N 1 0 113.160 0.327 40 0 endogenous,in-man ACABRO CC(=O)[C@H]1CC[N@@H+](C)C1 82836183 166309032 /nfs/dbraw/zinc/30/90/32/166309032.db2.gz ZEHJXVVABQHKFW-ZETCQYMHSA-N 1 0 127.187 0.527 40 0 ACABRO CC(=O)[C@H]([NH3+])CC(C)C 1570960 166309265 /nfs/dbraw/zinc/30/92/65/166309265.db2.gz RVCJZAGFTBLSSU-SSDOTTSWSA-N 1 0 129.203 0.949 40 0 ACABRO CC(=O)[C@H]([NH3+])C(C)C 5963225 166309281 /nfs/dbraw/zinc/30/92/81/166309281.db2.gz LQKJPBCCNFJUCX-ZCFIWIBFSA-N 1 0 115.176 0.559 40 0 ACABRO CC(=O)c1c(C)[nH]n2ccc[n+]12 16939682 166314832 /nfs/dbraw/zinc/31/48/32/166314832.db2.gz HYZDZPQVZBSXSV-UHFFFAOYSA-O 1 0 164.188 0.364 40 0 ACABRO CC(=O)c1cccc[n+]1C 4789604 166327093 /nfs/dbraw/zinc/32/70/93/166327093.db2.gz IEEJKEQJALIQEH-UHFFFAOYSA-N 1 0 136.174 0.714 40 0 ACABRO CC(=O)c1cnn(C(N)=[NH2+])c1C 39071976 166333086 /nfs/dbraw/zinc/33/30/86/166333086.db2.gz YBRKCCCEUOSCPK-UHFFFAOYSA-N 1 0 166.184 0.136 40 0 ACABRO CC(=O)n1ncc2c1CC[C@@H]([NH3+])C2 16696760 166336922 /nfs/dbraw/zinc/33/69/22/166336922.db2.gz IGPMOUXXZTZMRX-MRVPVSSYSA-N 1 0 179.223 0.359 40 0 ACABRO CC(=O)n1ncc2c1CC[C@H]([NH3+])C2 16696758 166338774 /nfs/dbraw/zinc/33/87/74/166338774.db2.gz IGPMOUXXZTZMRX-QMMMGPOBSA-N 1 0 179.223 0.359 40 0 ACABRO CC(C)(C)C(=O)N1CC[C@H]2C[NH2+]C[C@H]21 36236715 166344741 /nfs/dbraw/zinc/34/47/41/166344741.db2.gz IBIRRDLYQWZLKO-DTWKUNHWSA-N 1 0 196.294 0.853 40 0 ACABRO CC(C)(C)C(=O)N1C[C@H]2[C@@H](C[NH3+])[C@H]2C1 248262521 166346437 /nfs/dbraw/zinc/34/64/37/166346437.db2.gz MWZNEGPILIBSRO-AYMMMOKOSA-N 1 0 196.294 0.696 40 0 ACABRO CC(C)(C)C(=O)N1C[C@H]2[C@H](C[NH3+])[C@H]2C1 248262523 166346832 /nfs/dbraw/zinc/34/68/32/166346832.db2.gz MWZNEGPILIBSRO-PSVAKVPMSA-N 1 0 196.294 0.696 40 0 ACABRO CC(C)(C)C1(O)C[NH2+]C1 84375462 166347433 /nfs/dbraw/zinc/34/74/33/166347433.db2.gz YFJXGFXMZRNXNX-UHFFFAOYSA-N 1 0 129.203 0.367 40 0 ACABRO CC(C)(C)CC(=O)N1C[C@@H]2C[C@H]1C[NH2+]2 96058529 166348340 /nfs/dbraw/zinc/34/83/40/166348340.db2.gz VFHAHVDEHGECBQ-IUCAKERBSA-N 1 0 196.294 0.995 40 0 ACABRO CC(C)(C)C[NH2+]CCOCCO 41043293 166353618 /nfs/dbraw/zinc/35/36/18/166353618.db2.gz AWDXGZZOYKLOPD-UHFFFAOYSA-N 1 0 175.272 0.631 40 0 ACABRO CC(C)(C)CNC(N)=[NH2+] 1700381 166354566 /nfs/dbraw/zinc/35/45/66/166354566.db2.gz UQIFFFDQJBCHGQ-UHFFFAOYSA-N 1 0 129.207 0.516 40 0 ACABRO CC(C)(C)C[C@@H]([NH3+])CC(N)=O 17408438 166356046 /nfs/dbraw/zinc/35/60/46/166356046.db2.gz ZJNDXWLXBCRPDT-LURJTMIESA-N 1 0 158.245 0.625 40 0 ACABRO CC(C)(C)C[C@H]([NH3+])CC(N)=O 17408440 166357786 /nfs/dbraw/zinc/35/77/86/166357786.db2.gz ZJNDXWLXBCRPDT-ZCFIWIBFSA-N 1 0 158.245 0.625 40 0 ACABRO CC(C)(C)[N@@H+]1CC[C@H]1C(N)=O 1722219 166358749 /nfs/dbraw/zinc/35/87/49/166358749.db2.gz IKWQUKXRSSVXMT-LURJTMIESA-N 1 0 156.229 0.345 40 0 ACABRO CC(C)(C)[N@@H+]1CC[C@@H]1C(N)=O 1850256 166360805 /nfs/dbraw/zinc/36/08/05/166360805.db2.gz IKWQUKXRSSVXMT-ZCFIWIBFSA-N 1 0 156.229 0.345 40 0 ACABRO CC(C)(C)NC(=O)[C@H]1CC[NH2+]C1 62112003 166363359 /nfs/dbraw/zinc/36/33/59/166363359.db2.gz NPMMYZKMAZLWMF-ZETCQYMHSA-N 1 0 170.256 0.511 40 0 ACABRO CC(C)(C)NC(=O)[C@@H]1CC[NH2+]C1 62112002 166363595 /nfs/dbraw/zinc/36/35/95/166363595.db2.gz NPMMYZKMAZLWMF-SSDOTTSWSA-N 1 0 170.256 0.511 40 0 ACABRO CC(C)(C)NC(=O)C[NH2+]C1CC1 19281687 166363979 /nfs/dbraw/zinc/36/39/79/166363979.db2.gz WERALOZGZHBQHD-UHFFFAOYSA-N 1 0 170.256 0.653 40 0 ACABRO CC(C)(C)[NH2+]Cc1cnc(N)nc1 62717347 166364832 /nfs/dbraw/zinc/36/48/32/166364832.db2.gz KVGLHKRFDIQDMQ-UHFFFAOYSA-N 1 0 180.255 0.947 40 0 ACABRO CC(C)(C)N[C@H]1CC[NH2+]C1 75528943 166364955 /nfs/dbraw/zinc/36/49/55/166364955.db2.gz JCTWRKDNKHCDSI-ZETCQYMHSA-N 1 0 142.246 0.736 40 0 ACABRO CC(C)(C)N[C@@H]1CC[NH2+]C1 75528940 166365817 /nfs/dbraw/zinc/36/58/17/166365817.db2.gz JCTWRKDNKHCDSI-SSDOTTSWSA-N 1 0 142.246 0.736 40 0 ACABRO CC(C)(C)OC(=O)N1C[C@H]1C[NH3+] 199749194 166367486 /nfs/dbraw/zinc/36/74/86/166367486.db2.gz NQUSSXIAPPUSEW-ZMMDDIOLSA-N 1 0 172.228 0.564 40 0 ACABRO CC(C)(C)OC(=O)N1CC[C@H]1[NH3+] 12648695 166367723 /nfs/dbraw/zinc/36/77/23/166367723.db2.gz BAKFOMLJJXOWFU-LURJTMIESA-N 1 0 172.228 0.912 40 0 ACABRO CC(C)(C)OC(=O)N1C[C@@H]1C[NH3+] 199749180 166367731 /nfs/dbraw/zinc/36/77/31/166367731.db2.gz NQUSSXIAPPUSEW-UOQJWNSWSA-N 1 0 172.228 0.564 40 0 ACABRO CC(C)(C)OC(=O)N1CC[C@@H]1[NH3+] 12648693 166367898 /nfs/dbraw/zinc/36/78/98/166367898.db2.gz BAKFOMLJJXOWFU-ZCFIWIBFSA-N 1 0 172.228 0.912 40 0 ACABRO CC(C)(C)OC(=O)N1C[C@H]2C([NH3+])[C@H]2C1 20285723 166368326 /nfs/dbraw/zinc/36/83/26/166368326.db2.gz UWWZMHWHRBGMIT-DHBOJHSNSA-N 1 0 198.266 0.810 40 0 ACABRO CC(C)(C)OC(=O)N1[C@@H]2C[NH2+]C[C@H]1C2 74942554 166368575 /nfs/dbraw/zinc/36/85/75/166368575.db2.gz OUFBVDKNEWUFHP-OCAPTIKFSA-N 1 0 198.266 0.968 40 0 ACABRO CC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1[C@@H]2[NH3+] 35874484 166368658 /nfs/dbraw/zinc/36/86/58/166368658.db2.gz MVDURHAWUZLLLY-BIIVOSGPSA-N 1 0 198.266 0.953 40 0 ACABRO CC(C)(C)OC(=O)N1C[C@H]2C[C@@H]1[C@@H]2[NH3+] 57219119 166368842 /nfs/dbraw/zinc/36/88/42/166368842.db2.gz MVDURHAWUZLLLY-BWZBUEFSSA-N 1 0 198.266 0.953 40 0 ACABRO CC(C)(C)OC(=O)COC1C[NH2+]C1 95775581 166369577 /nfs/dbraw/zinc/36/95/77/166369577.db2.gz RNKFZOZDIOOBEB-UHFFFAOYSA-N 1 0 187.239 0.317 40 0 ACABRO CC(C)(C)OC(=O)N[C@H]1C[C@H]1[NH3+] 77480777 166370105 /nfs/dbraw/zinc/37/01/05/166370105.db2.gz XDHLWTHTPXBYLH-RITPCOANSA-N 1 0 172.228 0.611 40 0 ACABRO CC(C)(C)OC(=O)[C@H](N)CC[NH3+] 64219640 166370268 /nfs/dbraw/zinc/37/02/68/166370268.db2.gz RTXHCGMQVKSQQC-ZCFIWIBFSA-N 1 0 174.244 0.004 40 0 ACABRO CC(C)(C)OC(=O)[C@@H](N)CC[NH3+] 64219642 166370885 /nfs/dbraw/zinc/37/08/85/166370885.db2.gz RTXHCGMQVKSQQC-LURJTMIESA-N 1 0 174.244 0.004 40 0 ACABRO CC(C)(C)OC(=O)[C@@H]1C[C@@H]([NH3+])CN1 140361517 166370946 /nfs/dbraw/zinc/37/09/46/166370946.db2.gz RYKUNUFOGACBMW-RQJHMYQMSA-N 1 0 186.255 0.017 40 0 ACABRO CC(C)(C)OC(=O)N[C@@H]1C[C@@H]1[NH3+] 77480773 166371013 /nfs/dbraw/zinc/37/10/13/166371013.db2.gz XDHLWTHTPXBYLH-NTSWFWBYSA-N 1 0 172.228 0.611 40 0 ACABRO CC(C)(C)OC[C@H]1C[NH2+]CCN1 39952423 166372472 /nfs/dbraw/zinc/37/24/72/166372472.db2.gz LSBXLZCVTCYWRQ-MRVPVSSYSA-N 1 0 172.272 0.363 40 0 ACABRO CC(C)(C)OC[C@@H]1C[NH2+]CCN1 39952422 166372903 /nfs/dbraw/zinc/37/29/03/166372903.db2.gz LSBXLZCVTCYWRQ-QMMMGPOBSA-N 1 0 172.272 0.363 40 0 ACABRO CC(C)(C)OC[C@@H](O)C[NH3+] 20513480 166373388 /nfs/dbraw/zinc/37/33/88/166373388.db2.gz ZKHHFKLWZNETDR-LURJTMIESA-N 1 0 147.218 0.121 40 0 ACABRO CC(C)(C)S(=O)(=O)[C@H]1CC[NH2+]C1 206583548 166374937 /nfs/dbraw/zinc/37/49/37/166374937.db2.gz LIKMCYHXZQPPRR-ZETCQYMHSA-N 1 0 191.296 0.562 40 0 ACABRO CC(C)(C)S(=O)(=O)[C@@H]1CC[NH2+]C1 200390674 166374954 /nfs/dbraw/zinc/37/49/54/166374954.db2.gz LIKMCYHXZQPPRR-SSDOTTSWSA-N 1 0 191.296 0.562 40 0 ACABRO CC(C)(C)S(=O)(=O)CC(N)=[NH2+] 104531454 166375163 /nfs/dbraw/zinc/37/51/63/166375163.db2.gz PZVJLIMXMFABJF-UHFFFAOYSA-N 1 0 178.257 0.136 40 0 ACABRO CC(C)(C)[C@@H]1CC[NH+]=C(N)N1 232510297 166375535 /nfs/dbraw/zinc/37/55/35/166375535.db2.gz AJHPUCVFSDNKLN-LURJTMIESA-N 1 0 155.245 0.709 40 0 ACABRO CC(C)(C)[C@H]([NH3+])CC(N)=O 44250602 166378643 /nfs/dbraw/zinc/37/86/43/166378643.db2.gz LERXVJDXJRXEHB-RXMQYKEDSA-N 1 0 144.218 0.235 40 0 ACABRO CC(C)(C)[C@H]1CC[NH+]=C(N)N1 232519058 166381871 /nfs/dbraw/zinc/38/18/71/166381871.db2.gz AJHPUCVFSDNKLN-ZCFIWIBFSA-N 1 0 155.245 0.709 40 0 ACABRO CC(C)(C)N1CC(=O)[O+]=N1 1687623 166381934 /nfs/dbraw/zinc/38/19/34/166381934.db2.gz YPJWMANOXFBBFC-UHFFFAOYSA-O 1 0 143.166 0.423 40 0 ACABRO CC(C)(C)c1cc(N)nc(N)[nH+]1 82209 166384924 /nfs/dbraw/zinc/38/49/24/166384924.db2.gz VNQNQIXFWUDBDX-UHFFFAOYSA-N 1 0 166.228 0.939 40 0 ACABRO CC(C)(C)c1nc(N)c(N)c(N)[nH+]1 343427 166388443 /nfs/dbraw/zinc/38/84/43/166388443.db2.gz RGOCIAXXMTUKIN-UHFFFAOYSA-N 1 0 181.243 0.521 40 0 ACABRO CC(C)(C)c1nc(N)nc(NN)[nH+]1 163128 166390554 /nfs/dbraw/zinc/39/05/54/166390554.db2.gz VWXZEKSVHRDVED-UHFFFAOYSA-N 1 0 182.231 0.037 40 0 ACABRO CC(C)(CC[NH3+])N1CCOCC1 44397404 166392198 /nfs/dbraw/zinc/39/21/98/166392198.db2.gz HQNLRBZUKBINOC-UHFFFAOYSA-N 1 0 172.272 0.446 40 0 ACABRO CC(C)(C[NH3+])C(=O)N1CCCCC1 44751270 166393795 /nfs/dbraw/zinc/39/37/95/166393795.db2.gz AZNZPOXSLHJCIU-UHFFFAOYSA-N 1 0 184.283 0.984 40 0 ACABRO CC(C)(CN)[NH2+]CC1CC1 83763989 166394538 /nfs/dbraw/zinc/39/45/38/166394538.db2.gz HVPCCLRGKFQOPH-UHFFFAOYSA-N 1 0 142.246 0.723 40 0 ACABRO CC(C)(CO)N1C[C@H]2CC[C@@H]1C[NH2+]2 95704797 166397395 /nfs/dbraw/zinc/39/73/95/166397395.db2.gz VOAYZFCNFPAWIP-RKDXNWHRSA-N 1 0 184.283 0.194 40 0 ACABRO CC(C)([NH3+])C1=NOCC1 57219079 166399871 /nfs/dbraw/zinc/39/98/71/166399871.db2.gz SIYXLAVEVANSAK-UHFFFAOYSA-N 1 0 128.175 0.500 40 0 ACABRO CC(C)([NH3+])[C@H](O)c1ccncc1 19684183 166404657 /nfs/dbraw/zinc/40/46/57/166404657.db2.gz WNXSOTGMBABGHC-MRVPVSSYSA-N 1 0 166.224 0.852 40 0 ACABRO CC(C)([NH3+])[C@@H](O)c1cccnc1 19684177 166404663 /nfs/dbraw/zinc/40/46/63/166404663.db2.gz JVHHQXHLUHAKMU-QMMMGPOBSA-N 1 0 166.224 0.852 40 0 ACABRO CC(C)C(=O)N1CCC[C@@]12CC[NH2+]C2 96203060 166423534 /nfs/dbraw/zinc/42/35/34/166423534.db2.gz XMYUWPKIRQKYKP-NSHDSACASA-N 1 0 196.294 0.997 40 0 ACABRO CC(C)C(=O)N1C[C@H]2[C@@H](C[NH3+])[C@H]2C1 248147834 166424026 /nfs/dbraw/zinc/42/40/26/166424026.db2.gz FNMHSIVIXGOQFM-AYMMMOKOSA-N 1 0 182.267 0.306 40 0 ACABRO CC(C)C1([NH3+])COC1 84327113 166429968 /nfs/dbraw/zinc/42/99/68/166429968.db2.gz DCBZHWMKQLLNHA-UHFFFAOYSA-N 1 0 115.176 0.370 40 0 ACABRO CC(C)C1C[NH2+]C1 83255161 166431987 /nfs/dbraw/zinc/43/19/87/166431987.db2.gz VODADKFVZJNXGJ-UHFFFAOYSA-N 1 0 99.177 0.862 40 0 in-vitro ACABRO CC(C)CN1C[C@@H]2C[C@H]1C[NH2+]2 95884416 166467612 /nfs/dbraw/zinc/46/76/12/166467612.db2.gz JIRUDBXQVKFUSL-IUCAKERBSA-N 1 0 154.257 0.689 40 0 ACABRO CC(C)COC[C@H](O)C[NH+](C)C 5380633 166478138 /nfs/dbraw/zinc/47/81/38/166478138.db2.gz YSYSEMRPFYQZRG-SECBINFHSA-N 1 0 175.272 0.582 40 0 ACABRO CC(C)C[C@@H](CO)[NH+](C)C 1677407 166483416 /nfs/dbraw/zinc/48/34/16/166483416.db2.gz DNKMBSFLEZYAAD-QMMMGPOBSA-N 1 0 145.246 0.955 40 0 ACABRO CC(C)C[C@@H]([NH3+])C(=O)N1CCCC1 19483905 166487303 /nfs/dbraw/zinc/48/73/03/166487303.db2.gz SDPYMZWEYMJMGO-SECBINFHSA-N 1 0 184.283 0.982 40 0 ACABRO CC(C)[N@H+](C)[C@H]1CCN(CCO)C1 79418465 166510854 /nfs/dbraw/zinc/51/08/54/166510854.db2.gz ZCQKEUXSWHTOLF-JTQLQIEISA-N 1 0 186.299 0.393 40 0 ACABRO CC(C)N1CCC[NH2+][C@@H](C)C1=O 84442829 166519332 /nfs/dbraw/zinc/51/93/32/166519332.db2.gz LRCUEAWOVOKODD-QMMMGPOBSA-N 1 0 170.256 0.605 40 0 ACABRO CC(C)N1CC[C@@]2(CCC[NH2+]C2)C1=O 23508805 166523811 /nfs/dbraw/zinc/52/38/11/166523811.db2.gz PLEIPYGKMVZPFM-LLVKDONJSA-N 1 0 196.294 0.997 40 0 ACABRO CC(C)NC(=O)CCC[NH3+] 11755287 166529040 /nfs/dbraw/zinc/52/90/40/166529040.db2.gz GCEHHPZOPXCYDS-UHFFFAOYSA-N 1 0 144.218 0.250 40 0 ACABRO CC(C)NC(=O)C[C@H]1CCC[NH2+]C1 54290445 166529765 /nfs/dbraw/zinc/52/97/65/166529765.db2.gz OYBWMWQHXBOWRD-SECBINFHSA-N 1 0 184.283 0.901 40 0 ACABRO CC(C)NC(=O)[C@H]1C[NH2+]CC[C@@H]1C 217678983 166535431 /nfs/dbraw/zinc/53/54/31/166535431.db2.gz DUFLFMSFXCHLET-IUCAKERBSA-N 1 0 184.283 0.757 40 0 ACABRO CC(C)NC(=O)[C@@H]1C[NH2+]CC[C@H]1C 217679076 166536006 /nfs/dbraw/zinc/53/60/06/166536006.db2.gz DUFLFMSFXCHLET-RKDXNWHRSA-N 1 0 184.283 0.757 40 0 ACABRO CC(C)NC(=O)[C@@H]1C[C@@H]2C[NH2+]C[C@@H]2C1 101914004 166536053 /nfs/dbraw/zinc/53/60/53/166536053.db2.gz MWYXXROWQSAYHH-OWUUHHOZSA-N 1 0 196.294 0.757 40 0 ACABRO CC(C)[NH2+]CCNC(=O)C1CC1 49857837 166540458 /nfs/dbraw/zinc/54/04/58/166540458.db2.gz SBNBPPCTJGFCPD-UHFFFAOYSA-N 1 0 170.256 0.511 40 0 ACABRO CC(C)[NH2+][C@H](C(N)=O)C(C)C 41041963 166547482 /nfs/dbraw/zinc/54/74/82/166547482.db2.gz MCZWFOAGGAMHCW-ZETCQYMHSA-N 1 0 158.245 0.494 40 0 ACABRO CC(C)[NH2+][C@H]1CCC[C@@H]1O 1585007 166550097 /nfs/dbraw/zinc/55/00/97/166550097.db2.gz AZUSHKCNISJDDH-YUMQZZPRSA-N 1 0 143.230 0.898 40 0 ACABRO CC(C)OC(=O)c1cnn(CC[NH3+])c1 96528549 166553878 /nfs/dbraw/zinc/55/38/78/166553878.db2.gz GUVPFDKRHLVAGQ-UHFFFAOYSA-N 1 0 197.238 0.407 40 0 ACABRO CC(C)OC(=O)[C@H]1CCC(N)=[NH+]1 91305648 166554832 /nfs/dbraw/zinc/55/48/32/166554832.db2.gz WKBRTHPHNNWKJO-ZCFIWIBFSA-N 1 0 170.212 0.458 40 0 ACABRO CC(C)OCCCNC(N)=[NH2+] 1649092 166558194 /nfs/dbraw/zinc/55/81/94/166558194.db2.gz FOYHDEOSUVEDMA-UHFFFAOYSA-N 1 0 159.233 0.285 40 0 ACABRO CC(C)[C@@H](CO)[NH2+]Cc1ccn(C)n1 96524393 166577347 /nfs/dbraw/zinc/57/73/47/166577347.db2.gz DLWQGMQBWIOSCZ-SNVBAGLBSA-N 1 0 197.282 0.527 40 0 ACABRO CC(C)[C@@H](O)[C@@]1(C[NH3+])C[C@@H]1C 96527100 166580592 /nfs/dbraw/zinc/58/05/92/166580592.db2.gz AERBHUPKYOWSLY-DJLDLDEBSA-N 1 0 157.257 0.988 40 0 ACABRO CC(C)[C@@H]1CC[NH+]=C(N)N1 232689236 166588032 /nfs/dbraw/zinc/58/80/32/166588032.db2.gz UMTNXBIGIUHKQX-LURJTMIESA-N 1 0 141.218 0.319 40 0 ACABRO CC(C)[C@@H]1C[C@@H](O)[C@H](C)[NH2+]1 242701726 166589568 /nfs/dbraw/zinc/58/95/68/166589568.db2.gz WMPXZLYSZSKPML-BIIVOSGPSA-N 1 0 143.230 0.754 40 0 ACABRO CC(C)[C@@H]1C[C@@H]1[NH3+] 51690491 166590013 /nfs/dbraw/zinc/59/00/13/166590013.db2.gz PAKOTDFUHRYXRU-WDSKDSINSA-N 1 0 99.177 0.990 40 0 ACABRO CC(C)[C@@H]1C[C@@H](O)CC[NH2+]1 98180719 166590195 /nfs/dbraw/zinc/59/01/95/166590195.db2.gz BOGONQZBEUCYFM-YUMQZZPRSA-N 1 0 143.230 0.755 40 0 in-vitro ACABRO CC(C)[C@H]([NH3+])C(N)=S 44670709 166609934 /nfs/dbraw/zinc/60/99/34/166609934.db2.gz LEHCWSCJPWLNLB-BYPYZUCNSA-N 1 0 132.232 0.256 40 0 ACABRO CC(C)[C@H]([NH3+])[C@@H](C)O 34195375 166609994 /nfs/dbraw/zinc/60/99/94/166609994.db2.gz FIRTUOPMCHUEIX-RITPCOANSA-N 1 0 117.192 0.351 40 0 ACABRO CC(C)[C@H]([NH3+])C1=NOCC1 57219064 166610074 /nfs/dbraw/zinc/61/00/74/166610074.db2.gz KSSIMAVKQPLLSY-ZETCQYMHSA-N 1 0 142.202 0.746 40 0 ACABRO CC(C)[C@H](O)[C@]1(C[NH3+])C[C@@H]1C 216574211 166610967 /nfs/dbraw/zinc/61/09/67/166610967.db2.gz AERBHUPKYOWSLY-CIUDSAMLSA-N 1 0 157.257 0.988 40 0 ACABRO CC(C)[C@H]1CC[NH2+][C@H](O)C1 265540519 166614489 /nfs/dbraw/zinc/61/44/89/166614489.db2.gz ATRLMNKZHWMBDB-JGVFFNPUSA-N 1 0 143.230 0.960 40 0 ACABRO CC(C)[C@H]1CN(CC[NH3+])CCO1 72220368 166616713 /nfs/dbraw/zinc/61/67/13/166616713.db2.gz XSNGEEZASNYMAE-SECBINFHSA-N 1 0 172.272 0.302 40 0 ACABRO CC(C)[C@H]1CN(C(N)=[NH2+])CCO1 72220366 166618197 /nfs/dbraw/zinc/61/81/97/166618197.db2.gz KXNASWWIZICNFC-SSDOTTSWSA-N 1 0 171.244 0.237 40 0 ACABRO CC(C)N1CC(=O)[O+]=N1 1687618 166623713 /nfs/dbraw/zinc/62/37/13/166623713.db2.gz MOPOHBGHMCTYJK-UHFFFAOYSA-O 1 0 129.139 0.249 40 0 ACABRO CC(C)n1ccnc1CC[NH3+] 52304133 166650731 /nfs/dbraw/zinc/65/07/31/166650731.db2.gz WRIRILQQXZYQEY-UHFFFAOYSA-N 1 0 153.229 0.965 40 0 ACABRO CC(C)n1nccc1C[NH2+]CCO 256052595 166652338 /nfs/dbraw/zinc/65/23/38/166652338.db2.gz NYAHRZIHQDMDLF-UHFFFAOYSA-N 1 0 183.255 0.546 40 0 ACABRO CC(C)n1nccc1NC(=O)CC[NH3+] 72220463 166653037 /nfs/dbraw/zinc/65/30/37/166653037.db2.gz PRNKDNVVPXUEAK-UHFFFAOYSA-N 1 0 196.254 0.751 40 0 ACABRO CC1(C)CC(NCC[NH3+])=CC(=S)N1 22862596 166670060 /nfs/dbraw/zinc/67/00/60/166670060.db2.gz QFOWNRPOBLHHEU-UHFFFAOYSA-N 1 0 199.323 0.929 40 0 ACABRO CC1(C)CC[NH+]=C(N)N1 95923673 166674994 /nfs/dbraw/zinc/67/49/94/166674994.db2.gz ODSDDJBCMPKADT-UHFFFAOYSA-N 1 0 127.191 0.073 40 0 ACABRO CC1(C)[NH2+][C@H]1CC[C@]1(C)O[C@H]1CO 169804276 166695405 /nfs/dbraw/zinc/69/54/05/166695405.db2.gz OFGHESPAYIRTOP-NRPADANISA-N 1 0 185.267 0.667 40 0 ACABRO CC1(C)OC[C@H](COCCC[NH3+])O1 4298889 166697028 /nfs/dbraw/zinc/69/70/28/166697028.db2.gz ALTVLQHLIFBSJJ-QMMMGPOBSA-N 1 0 189.255 0.503 40 0 ACABRO CC1(C)OC[C@H](CCC[NH3+])O1 8700007 166697038 /nfs/dbraw/zinc/69/70/38/166697038.db2.gz GBBSNHIEYJAWAP-ZETCQYMHSA-N 1 0 159.229 0.877 40 0 ACABRO CC1([NH3+])CCC(=O)CC1 197961175 166705589 /nfs/dbraw/zinc/70/55/89/166705589.db2.gz BYVSIGRVNUJBPU-UHFFFAOYSA-N 1 0 127.187 0.847 40 0 ACABRO CC1(CO[C@H]2CCC[NH2+]C2)COC1 96510482 166706650 /nfs/dbraw/zinc/70/66/50/166706650.db2.gz SZVCXHUEWJVIRV-VIFPVBQESA-N 1 0 185.267 0.792 40 0 ACABRO CC1([NH3+])CCS(=O)CC1 76577527 166708184 /nfs/dbraw/zinc/70/81/84/166708184.db2.gz WUVPMWAKUNVVPO-UHFFFAOYSA-N 1 0 147.243 0.246 40 0 ACABRO CC1(N2CCCC2)C[NH2+]C1 104455516 166708878 /nfs/dbraw/zinc/70/88/78/166708878.db2.gz MPDKQILOHARMAH-UHFFFAOYSA-N 1 0 140.230 0.444 40 0 ACABRO CC1(N2CCCCC2)C[NH2+]C1 96328407 166709639 /nfs/dbraw/zinc/70/96/39/166709639.db2.gz QRSGPLWMHWNZFC-UHFFFAOYSA-N 1 0 154.257 0.834 40 0 ACABRO CC1CCN(C(=[NH2+])CO)CC1 168971905 166748813 /nfs/dbraw/zinc/74/88/13/166748813.db2.gz AJNZSEOFROFTIW-UHFFFAOYSA-N 1 0 156.229 0.688 40 0 ACABRO CC1[C@@H]2C[NH2+]C[C@H]12 82828780 166753803 /nfs/dbraw/zinc/75/38/03/166753803.db2.gz NAWPASPYZIMBSX-GOHHTPAQSA-N 1 0 97.161 0.472 40 0 ACABRO CCC(=[NH2+])NCCC[C@H]([NH3+])C(=O)[O-] 40380536 166756806 /nfs/dbraw/zinc/75/68/06/166756806.db2.gz ZYIBCZWVLDODOL-LURJTMIESA-N 1 0 187.243 0.155 40 0 in-vivo ACABRO CCC(=O)N1C[C@H]2[C@H](C[NH3+])[C@H]2C1 253378204 166763242 /nfs/dbraw/zinc/76/32/42/166763242.db2.gz ZPVJVPKNUJQJCX-WHUPJOBBSA-N 1 0 168.240 0.060 40 0 ACABRO CCC(=O)N[C@H]1CC[C@H]([NH3+])CC1 100809966 166768665 /nfs/dbraw/zinc/76/86/65/166768665.db2.gz JERYOQDBDQDLTG-OCAPTIKFSA-N 1 0 170.256 0.783 40 0 ACABRO CCC(CC)(CO)[NH2+]C 38121147 166785660 /nfs/dbraw/zinc/78/56/60/166785660.db2.gz WQMZHVYCZIIYSU-UHFFFAOYSA-N 1 0 131.219 0.757 40 0 ACABRO CCC(CC)C(=O)N[C@@H]1[C@@H]2C[NH2+]C[C@@H]21 248241943 166788359 /nfs/dbraw/zinc/78/83/59/166788359.db2.gz FJQIPQBCCCVSGC-ILWJIGKKSA-N 1 0 196.294 0.757 40 0 ACABRO CCCCC(=O)N1CC[NH2+]C[C@H]1C 54369747 166841551 /nfs/dbraw/zinc/84/15/51/166841551.db2.gz SNHWEZAWLJLTGB-SECBINFHSA-N 1 0 184.283 0.997 40 0 ACABRO CCCCC(=O)N1C[C@@H]2CC[NH2+]C[C@@H]21 96056678 166843256 /nfs/dbraw/zinc/84/32/56/166843256.db2.gz HLOQMMHXOYVGJU-UWVGGRQHSA-N 1 0 196.294 0.997 40 0 ACABRO CCCCCN(N)C(N)=[NH2+] 71606844 166863179 /nfs/dbraw/zinc/86/31/79/166863179.db2.gz YLOJUSNHIZMXQA-UHFFFAOYSA-N 1 0 144.222 0.246 40 0 ACABRO CCCCC[NH2+]CC(N)=O 1854088 166865385 /nfs/dbraw/zinc/86/53/85/166865385.db2.gz GJNNXIYZWIZFRH-UHFFFAOYSA-N 1 0 144.218 0.252 40 0 in-man ACABRO CCCCC[NH2+]CCN 19732711 166867235 /nfs/dbraw/zinc/86/72/35/166867235.db2.gz ARAZOETUQJGUOY-UHFFFAOYSA-N 1 0 130.235 0.725 40 0 ACABRO CCCCNC1=[NH+]CCN1 1668216 166898284 /nfs/dbraw/zinc/89/82/84/166898284.db2.gz SDKWEOWWCMTCKP-UHFFFAOYSA-N 1 0 141.218 0.335 40 0 ACABRO CCCC[C@@H]([NH3+])CC(N)=O 44250779 166916131 /nfs/dbraw/zinc/91/61/31/166916131.db2.gz RNCIZGLPDLNYDK-ZCFIWIBFSA-N 1 0 144.218 0.379 40 0 ACABRO CCCC[C@@H](O)C[NH3+] 26894997 166919925 /nfs/dbraw/zinc/91/99/25/166919925.db2.gz PZOIEPPCQPZUAP-ZCFIWIBFSA-N 1 0 117.192 0.496 40 0 ACABRO CCCC[C@H]([NH3+])CC(N)=O 44250777 166926222 /nfs/dbraw/zinc/92/62/22/166926222.db2.gz RNCIZGLPDLNYDK-LURJTMIESA-N 1 0 144.218 0.379 40 0 ACABRO CCC[NH+](CCC)CC(N)=O 1644049 166955268 /nfs/dbraw/zinc/95/52/68/166955268.db2.gz XZQWFOMYAIGUFX-UHFFFAOYSA-N 1 0 158.245 0.594 40 0 ACABRO CCC[NH2+]C(C)(C)CO 1669840 166983073 /nfs/dbraw/zinc/98/30/73/166983073.db2.gz RBWDVJQFZUIORC-UHFFFAOYSA-N 1 0 131.219 0.757 40 0 in-vitro ACABRO CCCNC(=O)[C@H]([NH3+])CC(C)C 19433547 166983371 /nfs/dbraw/zinc/98/33/71/166983371.db2.gz AOCMGSAEDNRBKZ-MRVPVSSYSA-N 1 0 172.272 0.886 40 0 ACABRO CCC[NH2+][C@@H](CO)c1cnn(C)c1 38123454 166995754 /nfs/dbraw/zinc/99/57/54/166995754.db2.gz CQERIPWYDOPYQH-VIFPVBQESA-N 1 0 183.255 0.453 40 0 ACABRO CCC[NH2+][C@@H](CC)C(=O)N(C)C 33608248 166996396 /nfs/dbraw/zinc/99/63/96/166996396.db2.gz ZTQZPLOALMHVJS-QMMMGPOBSA-N 1 0 172.272 0.853 40 0 ACABRO CCC[NH2+][C@H](CC)C(=O)N(C)C 33608249 167000027 /nfs/dbraw/zinc/00/00/27/167000027.db2.gz ZTQZPLOALMHVJS-MRVPVSSYSA-N 1 0 172.272 0.853 40 0 ACABRO CCC[NH2+][C@H](C)[C@H](C)O 1669846 167000411 /nfs/dbraw/zinc/00/04/11/167000411.db2.gz AGCVGLMUNYEEOA-RQJHMYQMSA-N 1 0 131.219 0.755 40 0 ACABRO CCC[NH2+][C@H](C)[C@@H](C)O 1669844 167000737 /nfs/dbraw/zinc/00/07/37/167000737.db2.gz AGCVGLMUNYEEOA-RNFRBKRXSA-N 1 0 131.219 0.755 40 0 ACABRO CCC[NH2+][C@H]1CCN(C)C1 37240266 167003274 /nfs/dbraw/zinc/00/32/74/167003274.db2.gz BQILSFYFLPZTCU-QMMMGPOBSA-N 1 0 142.246 0.690 40 0 ACABRO CCCOC(=O)c1cnn(CC[NH3+])c1 96528551 167011665 /nfs/dbraw/zinc/01/16/65/167011665.db2.gz KXFYMNBYOKEKEI-UHFFFAOYSA-N 1 0 197.238 0.409 40 0 ACABRO CCCS(=O)(=O)C1CC[NH2+]CC1 58256119 167020836 /nfs/dbraw/zinc/02/08/36/167020836.db2.gz DKTSBKXVRSABTM-UHFFFAOYSA-N 1 0 191.296 0.563 40 0 ACABRO CCC[C@@H](C)NC(=O)C[NH2+]C 19439196 167034077 /nfs/dbraw/zinc/03/40/77/167034077.db2.gz TUPKTYVXSUNBDE-SSDOTTSWSA-N 1 0 158.245 0.511 40 0 ACABRO CCC[C@@H](C)[NH2+]CCO 1687475 167036679 /nfs/dbraw/zinc/03/66/79/167036679.db2.gz YGOWPDFSHXDZOL-SSDOTTSWSA-N 1 0 131.219 0.757 40 0 ACABRO CCC[C@@H](C)[C@@H]([NH3+])C(=O)OC 49953704 167037743 /nfs/dbraw/zinc/03/77/43/167037743.db2.gz LFYZRQFPYRMVGF-RNFRBKRXSA-N 1 0 159.229 0.923 40 0 ACABRO CCC[C@@H](C)[C@H]([NH3+])C(N)=O 49953474 167038026 /nfs/dbraw/zinc/03/80/26/167038026.db2.gz UGLNIHCCTPSWOX-RITPCOANSA-N 1 0 144.218 0.235 40 0 ACABRO CCC[C@@H](C)[C@@H]([NH3+])C(N)=O 49953476 167038949 /nfs/dbraw/zinc/03/89/49/167038949.db2.gz UGLNIHCCTPSWOX-PHDIDXHHSA-N 1 0 144.218 0.235 40 0 ACABRO CCC[C@@H](C)[C@H]([NH3+])C(=O)OC 49953702 167039815 /nfs/dbraw/zinc/03/98/15/167039815.db2.gz LFYZRQFPYRMVGF-RQJHMYQMSA-N 1 0 159.229 0.923 40 0 ACABRO CCC[C@@H](CO)[NH2+]C 38121329 167040642 /nfs/dbraw/zinc/04/06/42/167040642.db2.gz WCHNLWZGJQDTDD-LURJTMIESA-N 1 0 117.192 0.367 40 0 ACABRO CCC[C@@H](CN)[NH2+]C 50269904 167041273 /nfs/dbraw/zinc/04/12/73/167041273.db2.gz YYUUOEQXJGQPIS-LURJTMIESA-N 1 0 116.208 0.333 40 0 ACABRO CCC[C@@H]([NH3+])CN1CCC[C@H]1CO 242522405 167043282 /nfs/dbraw/zinc/04/32/82/167043282.db2.gz IQUUVHNPUODLLD-ZJUUUORDSA-N 1 0 186.299 0.571 40 0 ACABRO CCC[C@@H]([NH3+])CN1CCOCC1 36873493 167044133 /nfs/dbraw/zinc/04/41/33/167044133.db2.gz VIWPDSUECYICDB-SECBINFHSA-N 1 0 172.272 0.446 40 0 ACABRO CCC[C@@H]([NH3+])CN1CCC[C@@H]1CO 96523466 167044168 /nfs/dbraw/zinc/04/41/68/167044168.db2.gz IQUUVHNPUODLLD-NXEZZACHSA-N 1 0 186.299 0.571 40 0 ACABRO CCC[C@@H]([NH3+])CN(C)C 36873587 167044478 /nfs/dbraw/zinc/04/44/78/167044478.db2.gz VGKLIKFNHJTOTJ-SSDOTTSWSA-N 1 0 130.235 0.675 40 0 ACABRO CCC[C@@H]([NH3+])c1ncon1 36762088 167047559 /nfs/dbraw/zinc/04/75/59/167047559.db2.gz MRULVSYBCCMCJK-RXMQYKEDSA-N 1 0 141.174 0.870 40 0 ACABRO CCC[C@@H]([NH3+])[C@@H](O)C1CC1 21398479 167047997 /nfs/dbraw/zinc/04/79/97/167047997.db2.gz IVDBJLNKTYSLBG-SFYZADRCSA-N 1 0 143.230 0.885 40 0 ACABRO CCC[C@@H]([NH3+])[C@H](O)C1CC1 21398488 167048827 /nfs/dbraw/zinc/04/88/27/167048827.db2.gz IVDBJLNKTYSLBG-HTQZYQBOSA-N 1 0 143.230 0.885 40 0 ACABRO CCC[C@@H](O)[C@@H](C)[NH3+] 1759065 167049786 /nfs/dbraw/zinc/04/97/86/167049786.db2.gz TXRCHGMTTXKTPE-PHDIDXHHSA-N 1 0 117.192 0.495 40 0 ACABRO CCC[C@@H](O)[C@H](C)[NH3+] 1759068 167050052 /nfs/dbraw/zinc/05/00/52/167050052.db2.gz TXRCHGMTTXKTPE-NTSWFWBYSA-N 1 0 117.192 0.495 40 0 ACABRO CCC[C@@H](O)[C@H]([NH3+])CC 1759076 167050701 /nfs/dbraw/zinc/05/07/01/167050701.db2.gz LXHUAPWNXDAINJ-RNFRBKRXSA-N 1 0 131.219 0.885 40 0 ACABRO CCC[C@@H](O)C1(C[NH3+])CC1 96527024 167050984 /nfs/dbraw/zinc/05/09/84/167050984.db2.gz XYOMJVXUQPDGQP-SSDOTTSWSA-N 1 0 143.230 0.886 40 0 ACABRO CCC[C@@H](O)[C@@H]([NH3+])CC 1759078 167051074 /nfs/dbraw/zinc/05/10/74/167051074.db2.gz LXHUAPWNXDAINJ-NKWVEPMBSA-N 1 0 131.219 0.885 40 0 ACABRO CCC[C@@H](O)C[NH+](C)C 1634196 167051089 /nfs/dbraw/zinc/05/10/89/167051089.db2.gz MZLDACGYLPYWMZ-SSDOTTSWSA-N 1 0 131.219 0.709 40 0 ACABRO CCC[C@@H]1CN(CC[NH2+]C)CCO1 72220373 167052861 /nfs/dbraw/zinc/05/28/61/167052861.db2.gz OYXDUTGWQTWHAL-SNVBAGLBSA-N 1 0 186.299 0.707 40 0 ACABRO CCC[C@@H]1C[NH2+]C[C@@H]1O 76572510 167053822 /nfs/dbraw/zinc/05/38/22/167053822.db2.gz PYJRWXOAVMGHNR-RQJHMYQMSA-N 1 0 129.203 0.367 40 0 ACABRO CCC[C@@H]1C[NH2+]C[C@H]1O 76572523 167053929 /nfs/dbraw/zinc/05/39/29/167053929.db2.gz PYJRWXOAVMGHNR-RNFRBKRXSA-N 1 0 129.203 0.367 40 0 ACABRO CCC[C@@H]1CN(CC[NH3+])CCO1 72220369 167054546 /nfs/dbraw/zinc/05/45/46/167054546.db2.gz FXLHGTRESGLPRR-SECBINFHSA-N 1 0 172.272 0.446 40 0 ACABRO CCC[C@@H]1C[C@@H](O)C[N@@H+]1C 201675607 167054850 /nfs/dbraw/zinc/05/48/50/167054850.db2.gz RGZKZFIHZPGVBI-HTQZYQBOSA-N 1 0 143.230 0.852 40 0 ACABRO CCC[C@@H]1C[C@H](O)[C@@H](C)[NH2+]1 217870113 167055972 /nfs/dbraw/zinc/05/59/72/167055972.db2.gz QNAXHLUKZMFBNY-PRJMDXOYSA-N 1 0 143.230 0.898 40 0 ACABRO CCC[C@@H]1C[C@@H](O)[C@@H](C)[NH2+]1 217869979 167056320 /nfs/dbraw/zinc/05/63/20/167056320.db2.gz QNAXHLUKZMFBNY-BWZBUEFSSA-N 1 0 143.230 0.898 40 0 ACABRO CCC[C@@H]1C[C@H](O)C[N@@H+]1C 201675545 167056752 /nfs/dbraw/zinc/05/67/52/167056752.db2.gz RGZKZFIHZPGVBI-SFYZADRCSA-N 1 0 143.230 0.852 40 0 ACABRO CCC[C@@H]1C[C@@H](O)C[N@@H+]1CCOC 217877639 167056830 /nfs/dbraw/zinc/05/68/30/167056830.db2.gz YYTNJXJNOYIXMO-NXEZZACHSA-N 1 0 187.283 0.868 40 0 ACABRO CCC[C@@H]1C[C@H](O)C[N@@H+]1CCOC 217877810 167056998 /nfs/dbraw/zinc/05/69/98/167056998.db2.gz YYTNJXJNOYIXMO-ZJUUUORDSA-N 1 0 187.283 0.868 40 0 ACABRO CCC[C@@](C)([NH2+]C)C(N)=O 37869745 167060468 /nfs/dbraw/zinc/06/04/68/167060468.db2.gz CWMAZCROEQJKRS-SSDOTTSWSA-N 1 0 144.218 0.250 40 0 ACABRO CCC[C@@](C)(CO)[NH2+]C 38120956 167060546 /nfs/dbraw/zinc/06/05/46/167060546.db2.gz PQSNQNXHWVPJKZ-ZETCQYMHSA-N 1 0 131.219 0.757 40 0 ACABRO CCC[C@@]12CCC(=O)N1CC[NH2+]2 9936918 167061375 /nfs/dbraw/zinc/06/13/75/167061375.db2.gz ALNAMJZTZZOVKL-VIFPVBQESA-N 1 0 168.240 0.708 40 0 ACABRO CCC[C@H](C)NC(=O)C[NH2+]C 19439198 167067765 /nfs/dbraw/zinc/06/77/65/167067765.db2.gz TUPKTYVXSUNBDE-ZETCQYMHSA-N 1 0 158.245 0.511 40 0 ACABRO CCC[C@H](C)[NH2+]CCO 2044536 167070489 /nfs/dbraw/zinc/07/04/89/167070489.db2.gz YGOWPDFSHXDZOL-ZETCQYMHSA-N 1 0 131.219 0.757 40 0 ACABRO CCC[C@H](C)[C@@H]([NH3+])C(N)=O 49953477 167072917 /nfs/dbraw/zinc/07/29/17/167072917.db2.gz UGLNIHCCTPSWOX-NTSWFWBYSA-N 1 0 144.218 0.235 40 0 ACABRO CCC[C@H](C)[C@@H]([NH3+])C(=O)OC 49953705 167073090 /nfs/dbraw/zinc/07/30/90/167073090.db2.gz LFYZRQFPYRMVGF-NKWVEPMBSA-N 1 0 159.229 0.923 40 0 ACABRO CCC[C@H](C)[C@H]([NH3+])C(N)=O 49953475 167074459 /nfs/dbraw/zinc/07/44/59/167074459.db2.gz UGLNIHCCTPSWOX-WDSKDSINSA-N 1 0 144.218 0.235 40 0 ACABRO CCC[C@H](C)[C@H]([NH3+])C(=O)OC 49953703 167074865 /nfs/dbraw/zinc/07/48/65/167074865.db2.gz LFYZRQFPYRMVGF-BQBZGAKWSA-N 1 0 159.229 0.923 40 0 ACABRO CCC[C@H](CN)[NH2+]C 50269905 167078970 /nfs/dbraw/zinc/07/89/70/167078970.db2.gz YYUUOEQXJGQPIS-ZCFIWIBFSA-N 1 0 116.208 0.333 40 0 ACABRO CCC[C@H](CO)[NH2+]C 38121330 167079566 /nfs/dbraw/zinc/07/95/66/167079566.db2.gz WCHNLWZGJQDTDD-ZCFIWIBFSA-N 1 0 117.192 0.367 40 0 ACABRO CCC[C@H]([NH3+])CN(C)C 36873586 167080420 /nfs/dbraw/zinc/08/04/20/167080420.db2.gz VGKLIKFNHJTOTJ-ZETCQYMHSA-N 1 0 130.235 0.675 40 0 ACABRO CCC[C@H]([NH3+])CN1CCC[C@@H]1CO 96523465 167080862 /nfs/dbraw/zinc/08/08/62/167080862.db2.gz IQUUVHNPUODLLD-VHSXEESVSA-N 1 0 186.299 0.571 40 0 ACABRO CCC[C@H]([NH3+])[C@H](O)C1CC1 21398492 167082235 /nfs/dbraw/zinc/08/22/35/167082235.db2.gz IVDBJLNKTYSLBG-JGVFFNPUSA-N 1 0 143.230 0.885 40 0 ACABRO CCC[C@H]([NH3+])CN1CCOCC1 36873492 167082847 /nfs/dbraw/zinc/08/28/47/167082847.db2.gz VIWPDSUECYICDB-VIFPVBQESA-N 1 0 172.272 0.446 40 0 ACABRO CCC[C@H]([NH3+])c1ncon1 36762087 167082913 /nfs/dbraw/zinc/08/29/13/167082913.db2.gz MRULVSYBCCMCJK-YFKPBYRVSA-N 1 0 141.174 0.870 40 0 ACABRO CCC[C@H]([NH3+])[C@@H](O)C1CC1 21398484 167082960 /nfs/dbraw/zinc/08/29/60/167082960.db2.gz IVDBJLNKTYSLBG-YUMQZZPRSA-N 1 0 143.230 0.885 40 0 ACABRO CCC[C@H]([NH3+])CN1CCC[C@H]1CO 242522404 167083859 /nfs/dbraw/zinc/08/38/59/167083859.db2.gz IQUUVHNPUODLLD-UWVGGRQHSA-N 1 0 186.299 0.571 40 0 ACABRO CCC[C@H](O)[C@@H](C)[NH3+] 1759063 167084674 /nfs/dbraw/zinc/08/46/74/167084674.db2.gz TXRCHGMTTXKTPE-RITPCOANSA-N 1 0 117.192 0.495 40 0 ACABRO CCC[C@H](O)[C@H](C)[NH3+] 1759067 167084690 /nfs/dbraw/zinc/08/46/90/167084690.db2.gz TXRCHGMTTXKTPE-WDSKDSINSA-N 1 0 117.192 0.495 40 0 ACABRO CCC[C@H](O)C[NH+](C)C 2041888 167084949 /nfs/dbraw/zinc/08/49/49/167084949.db2.gz MZLDACGYLPYWMZ-ZETCQYMHSA-N 1 0 131.219 0.709 40 0 ACABRO CCC[C@H](O)C1(C[NH3+])CC1 96527022 167084957 /nfs/dbraw/zinc/08/49/57/167084957.db2.gz XYOMJVXUQPDGQP-ZETCQYMHSA-N 1 0 143.230 0.886 40 0 ACABRO CCC[C@H](O)[C@@H]([NH3+])CC 1759077 167085714 /nfs/dbraw/zinc/08/57/14/167085714.db2.gz LXHUAPWNXDAINJ-BQBZGAKWSA-N 1 0 131.219 0.885 40 0 ACABRO CCC[C@H](O)[C@H]([NH3+])CC 1759075 167086659 /nfs/dbraw/zinc/08/66/59/167086659.db2.gz LXHUAPWNXDAINJ-RQJHMYQMSA-N 1 0 131.219 0.885 40 0 ACABRO CCC[C@H]1C[C@H](O)C[N@@H+]1CCOC 217877888 167090407 /nfs/dbraw/zinc/09/04/07/167090407.db2.gz YYTNJXJNOYIXMO-UWVGGRQHSA-N 1 0 187.283 0.868 40 0 ACABRO CCC[C@H]1C[C@H](O)C[N@@H+]1C 201675577 167090832 /nfs/dbraw/zinc/09/08/32/167090832.db2.gz RGZKZFIHZPGVBI-YUMQZZPRSA-N 1 0 143.230 0.852 40 0 ACABRO CCC[C@H]1CN(CC[NH3+])CCO1 72220370 167090853 /nfs/dbraw/zinc/09/08/53/167090853.db2.gz FXLHGTRESGLPRR-VIFPVBQESA-N 1 0 172.272 0.446 40 0 ACABRO CCC[C@H]1C[C@@H](O)C[N@@H+]1CCOC 217877735 167090915 /nfs/dbraw/zinc/09/09/15/167090915.db2.gz YYTNJXJNOYIXMO-VHSXEESVSA-N 1 0 187.283 0.868 40 0 ACABRO CCC[C@H]1C[C@@H](O)C[N@@H+]1C 201675633 167091375 /nfs/dbraw/zinc/09/13/75/167091375.db2.gz RGZKZFIHZPGVBI-JGVFFNPUSA-N 1 0 143.230 0.852 40 0 ACABRO CCC[C@H]1CN(CC[NH2+]C)CCO1 72220374 167091516 /nfs/dbraw/zinc/09/15/16/167091516.db2.gz OYXDUTGWQTWHAL-JTQLQIEISA-N 1 0 186.299 0.707 40 0 ACABRO CCC[C@H]1C[C@@H](O)[C@@H](C)[NH2+]1 217870029 167091552 /nfs/dbraw/zinc/09/15/52/167091552.db2.gz QNAXHLUKZMFBNY-GJMOJQLCSA-N 1 0 143.230 0.898 40 0 ACABRO CCC[C@](C)([NH2+]C)C(N)=O 37869744 167092820 /nfs/dbraw/zinc/09/28/20/167092820.db2.gz CWMAZCROEQJKRS-ZETCQYMHSA-N 1 0 144.218 0.250 40 0 ACABRO CCC[C@](C)(CO)[NH2+]C 38120957 167093666 /nfs/dbraw/zinc/09/36/66/167093666.db2.gz PQSNQNXHWVPJKZ-SSDOTTSWSA-N 1 0 131.219 0.757 40 0 ACABRO CCCN1CC(=O)[O+]=N1 1687616 167096827 /nfs/dbraw/zinc/09/68/27/167096827.db2.gz XAZYOVBOFGJZAL-UHFFFAOYSA-O 1 0 129.139 0.078 40 0 ACABRO CCC[C@]12CCC(=O)N1CC[NH2+]2 9936924 167097329 /nfs/dbraw/zinc/09/73/29/167097329.db2.gz ALNAMJZTZZOVKL-SECBINFHSA-N 1 0 168.240 0.708 40 0 ACABRO CCC[NH2+][C@H](CO)c1cnn(C)c1 38123455 167003028 /nfs/dbraw/zinc/00/30/28/167003028.db2.gz CQERIPWYDOPYQH-SECBINFHSA-N 1 0 183.255 0.453 40 0 ACABRO CCCc1cnn(CC[NH3+])c1 96528843 167106791 /nfs/dbraw/zinc/10/67/91/167106791.db2.gz QMFGPUAGZOLHDQ-UHFFFAOYSA-N 1 0 153.229 0.794 40 0 ACABRO CCCc1nc(SCC[NH3+])n[nH]1 20396681 167108201 /nfs/dbraw/zinc/10/82/01/167108201.db2.gz XFLJIXOXISJNSP-UHFFFAOYSA-N 1 0 186.284 0.808 40 0 ACABRO CCCc1nnc([C@@H](C)[NH3+])[nH]1 41058658 167109098 /nfs/dbraw/zinc/10/90/98/167109098.db2.gz FPZOJQZWVAMDBF-RXMQYKEDSA-N 1 0 154.217 0.777 40 0 ACABRO CCCc1nc(CC[NH3+])c[nH]1 62716580 167109595 /nfs/dbraw/zinc/10/95/95/167109595.db2.gz BZOGRWQAECSWHA-UHFFFAOYSA-N 1 0 153.229 0.863 40 0 ACABRO CCCc1nc(CC[NH3+])no1 8729392 167110952 /nfs/dbraw/zinc/11/09/52/167110952.db2.gz DZVDBJKAESRTLT-UHFFFAOYSA-N 1 0 155.201 0.523 40 0 ACABRO CCCc1n[nH]c(CC[NH3+])n1 41058657 167111199 /nfs/dbraw/zinc/11/11/99/167111199.db2.gz MCTGPEZLLVLGHL-UHFFFAOYSA-N 1 0 154.217 0.258 40 0 ACABRO CCCc1nnc([C@H](C)[NH3+])[nH]1 41058659 167113286 /nfs/dbraw/zinc/11/32/86/167113286.db2.gz FPZOJQZWVAMDBF-YFKPBYRVSA-N 1 0 154.217 0.777 40 0 ACABRO CCCn1cc(C[NH2+]CCO)c(C)n1 256054339 167118670 /nfs/dbraw/zinc/11/86/70/167118670.db2.gz VYAHEYAJCVWECQ-UHFFFAOYSA-N 1 0 197.282 0.683 40 0 ACABRO CCCn1cc(C[NH2+]CCO)cn1 73739803 167118891 /nfs/dbraw/zinc/11/88/91/167118891.db2.gz DIRKQBTYLQMPGR-UHFFFAOYSA-N 1 0 183.255 0.375 40 0 ACABRO CCCn1ccnc1CC[NH3+] 52304130 167121207 /nfs/dbraw/zinc/12/12/07/167121207.db2.gz RHRAAGGEFPEBGZ-UHFFFAOYSA-N 1 0 153.229 0.794 40 0 ACABRO CCCn1nc(C)cc1C[NH2+]CCO 256055064 167121942 /nfs/dbraw/zinc/12/19/42/167121942.db2.gz YZBDNSQLDIHODM-UHFFFAOYSA-N 1 0 197.282 0.683 40 0 ACABRO CCCn1cnc(C[NH3+])c1 82522312 167122851 /nfs/dbraw/zinc/12/28/51/167122851.db2.gz IXCXEIKYYFMEJP-UHFFFAOYSA-N 1 0 139.202 0.752 40 0 ACABRO CCCn1nccc1COCC[NH3+] 72226668 167124346 /nfs/dbraw/zinc/12/43/46/167124346.db2.gz CZULYPIOVKOUOZ-UHFFFAOYSA-N 1 0 183.255 0.768 40 0 ACABRO CCCn1nccc1CC[NH3+] 69026995 167124796 /nfs/dbraw/zinc/12/47/96/167124796.db2.gz BFOGTIQJEXKFQI-UHFFFAOYSA-N 1 0 153.229 0.794 40 0 ACABRO CCCn1nccc1C[NH2+]CCO 164829532 167125897 /nfs/dbraw/zinc/12/58/97/167125897.db2.gz CFPJATDKJONSPK-UHFFFAOYSA-N 1 0 183.255 0.375 40 0 ACABRO CCN(C(C)=O)[C@H]1CCC[NH2+]C1 37470175 167129362 /nfs/dbraw/zinc/12/93/62/167129362.db2.gz ZLLOCWUTHBPPHJ-VIFPVBQESA-N 1 0 170.256 0.607 40 0 ACABRO CCN(C(C)=O)[C@@H]1CCC[NH2+]C1 37470174 167131388 /nfs/dbraw/zinc/13/13/88/167131388.db2.gz ZLLOCWUTHBPPHJ-SECBINFHSA-N 1 0 170.256 0.607 40 0 ACABRO CCN(C)C(=O)[C@@H]([NH3+])CCSC 38866085 167137525 /nfs/dbraw/zinc/13/75/25/167137525.db2.gz DAISWLQILUVNTN-ZETCQYMHSA-N 1 0 190.312 0.545 40 0 ACABRO CC[N@H+](C)C[C@@H](C)O 2044296 167141401 /nfs/dbraw/zinc/14/14/01/167141401.db2.gz KTGCCYKUJUWNFF-ZCFIWIBFSA-N 1 0 117.192 0.319 40 0 ACABRO CC[N@H+](C)C[C@H](C)O 1634194 167147880 /nfs/dbraw/zinc/14/78/80/167147880.db2.gz KTGCCYKUJUWNFF-LURJTMIESA-N 1 0 117.192 0.319 40 0 ACABRO CCN(C)c1ccc(C[NH3+])cn1 37078073 167151125 /nfs/dbraw/zinc/15/11/25/167151125.db2.gz RCZWLGMQBBZOOT-UHFFFAOYSA-N 1 0 165.240 0.996 40 0 ACABRO CCN(C)c1ncccc1C[NH3+] 37078072 167151386 /nfs/dbraw/zinc/15/13/86/167151386.db2.gz MYXBIMJWMNFAJK-UHFFFAOYSA-N 1 0 165.240 0.996 40 0 ACABRO CCN(CC)C(=O)[C@@H]1CC[NH2+]C1 62112000 167159933 /nfs/dbraw/zinc/15/99/33/167159933.db2.gz OSJGEWADJWXNIF-MRVPVSSYSA-N 1 0 170.256 0.464 40 0 ACABRO CCN(CC)C(=O)C[NH2+]C1CC1 19397773 167161250 /nfs/dbraw/zinc/16/12/50/167161250.db2.gz AGDZTFQFLIJUKT-UHFFFAOYSA-N 1 0 170.256 0.607 40 0 ACABRO CCN(CC)C(=O)c1cc[n+](C)cc1 4769116 167163570 /nfs/dbraw/zinc/16/35/70/167163570.db2.gz MSIUCAMWYYIONJ-UHFFFAOYSA-N 1 0 193.270 0.993 40 0 ACABRO CCN(CC)C1=[NH+]CCN1 1665440 167163602 /nfs/dbraw/zinc/16/36/02/167163602.db2.gz YHLKMYMGYHMRCW-UHFFFAOYSA-N 1 0 141.218 0.287 40 0 ACABRO CCN(CC)C(=O)[C@H]1CC[NH2+]C1 62112001 167164356 /nfs/dbraw/zinc/16/43/56/167164356.db2.gz OSJGEWADJWXNIF-QMMMGPOBSA-N 1 0 170.256 0.464 40 0 ACABRO CC[NH+](CC)CCn1cc(N)nn1 86491322 167165365 /nfs/dbraw/zinc/16/53/65/167165365.db2.gz PZYYCRUDBQSNMD-UHFFFAOYSA-N 1 0 183.259 0.202 40 0 ACABRO CC[NH+](CC)CCOC(C)=O 1600510 167165693 /nfs/dbraw/zinc/16/56/93/167165693.db2.gz IDIFJUBLWASPDU-UHFFFAOYSA-N 1 0 159.229 0.891 40 0 ACABRO CC[NH+](CC)CO 5650117 167167279 /nfs/dbraw/zinc/16/72/79/167167279.db2.gz NTMDBTSKNAXHGK-UHFFFAOYSA-N 1 0 103.165 0.278 40 0 ACABRO CC[NH+](CC)CCNC(C)=O 1755896 167167652 /nfs/dbraw/zinc/16/76/52/167167652.db2.gz JZLBZGCDTHSLOE-UHFFFAOYSA-N 1 0 158.245 0.464 40 0 ACABRO CC[NH+](CC)Cc1cc(N)n(C)n1 58083936 167169548 /nfs/dbraw/zinc/16/95/48/167169548.db2.gz GTEDZUXCJPECFB-UHFFFAOYSA-N 1 0 182.271 0.844 40 0 ACABRO CC[NH+](CC)C[C@@H]1COCCN1 34223175 167169708 /nfs/dbraw/zinc/16/97/08/167169708.db2.gz HGWUGHJZLKPTHL-SECBINFHSA-N 1 0 172.272 0.317 40 0 ACABRO CC[NH+](CC)C[C@H]1COCCN1 34223177 167170728 /nfs/dbraw/zinc/17/07/28/167170728.db2.gz HGWUGHJZLKPTHL-VIFPVBQESA-N 1 0 172.272 0.317 40 0 ACABRO CCN(CC)[C@H](C)C[NH2+]C 95079711 167172398 /nfs/dbraw/zinc/17/23/98/167172398.db2.gz GUHPXCWZVRMQIB-MRVPVSSYSA-N 1 0 144.262 0.936 40 0 ACABRO CC[NH+](CC)[C@H](C)C(=O)OC 22122927 167174064 /nfs/dbraw/zinc/17/40/64/167174064.db2.gz SLWBCYUQOTYQMJ-SSDOTTSWSA-N 1 0 159.229 0.890 40 0 ACABRO CCN(CC1CC[NH2+]CC1)C(C)=O 34500385 167176046 /nfs/dbraw/zinc/17/60/46/167176046.db2.gz SELDDSAHRZDMLH-UHFFFAOYSA-N 1 0 184.283 0.854 40 0 ACABRO CC[N@H+](CCO)C1CCN(C)CC1 79405954 167182836 /nfs/dbraw/zinc/18/28/36/167182836.db2.gz NENXBJNSSMGUKE-UHFFFAOYSA-N 1 0 186.299 0.395 40 0 ACABRO CCN(CCO)C[C@H]1CCC[N@@H+]1C 79405925 167184924 /nfs/dbraw/zinc/18/49/24/167184924.db2.gz IMXMMDXIDDPVLL-SNVBAGLBSA-N 1 0 186.299 0.395 40 0 ACABRO CCN(CCO)C[C@@H]1CCC[N@@H+]1C 79405922 167185150 /nfs/dbraw/zinc/18/51/50/167185150.db2.gz IMXMMDXIDDPVLL-JTQLQIEISA-N 1 0 186.299 0.395 40 0 ACABRO CCN(CC[NH3+])CC(F)(F)F 42290348 167185236 /nfs/dbraw/zinc/18/52/36/167185236.db2.gz JQASGUKAATXXIK-UHFFFAOYSA-N 1 0 170.178 0.829 40 0 ACABRO CC[N@H+](CCO)CCCC(C)=O 33606464 167186599 /nfs/dbraw/zinc/18/65/99/167186599.db2.gz QZNLTZOIQGUVGO-UHFFFAOYSA-N 1 0 173.256 0.670 40 0 ACABRO CC[N@H+](CCO)[C@H]1CCCN(C)C1 79405948 167188514 /nfs/dbraw/zinc/18/85/14/167188514.db2.gz QQKSWQCZRSZDFT-JTQLQIEISA-N 1 0 186.299 0.395 40 0 ACABRO CC[N@H+](CCO)[C@H]1CCN(C)C1 79405919 167189699 /nfs/dbraw/zinc/18/96/99/167189699.db2.gz SYHNFJKDIUFPOE-VIFPVBQESA-N 1 0 172.272 0.005 40 0 ACABRO CC[N@H+](CCO)[C@@H]1CCCN(C)C1 79405943 167190241 /nfs/dbraw/zinc/19/02/41/167190241.db2.gz QQKSWQCZRSZDFT-SNVBAGLBSA-N 1 0 186.299 0.395 40 0 ACABRO CC[N@H+](CCO)[C@@H]1CCN(C)C1 79405915 167190435 /nfs/dbraw/zinc/19/04/35/167190435.db2.gz SYHNFJKDIUFPOE-SECBINFHSA-N 1 0 172.272 0.005 40 0 ACABRO CCN(C[C@@H]1CC[NH2+]C1)C(C)=O 79438080 167191280 /nfs/dbraw/zinc/19/12/80/167191280.db2.gz XEVRUPDFALPPGK-SECBINFHSA-N 1 0 170.256 0.464 40 0 ACABRO CCN(C[C@@H]1CCCC[NH2+]1)C(C)=O 79438090 167192108 /nfs/dbraw/zinc/19/21/08/167192108.db2.gz KBFCGZPSFGABOE-JTQLQIEISA-N 1 0 184.283 0.997 40 0 ACABRO CCN(C[C@@H]1CCC[NH2+]C1)C(C)=O 79438097 167192139 /nfs/dbraw/zinc/19/21/39/167192139.db2.gz HLTDVSKGMXISOO-SNVBAGLBSA-N 1 0 184.283 0.854 40 0 ACABRO CCN(C[C@@H]1CCC[NH2+]1)C(C)=O 79438074 167192650 /nfs/dbraw/zinc/19/26/50/167192650.db2.gz UWPNDGSXNMIWKK-VIFPVBQESA-N 1 0 170.256 0.607 40 0 ACABRO CCN(C[C@H]1CCCC[NH2+]1)C(C)=O 79438093 167192746 /nfs/dbraw/zinc/19/27/46/167192746.db2.gz KBFCGZPSFGABOE-SNVBAGLBSA-N 1 0 184.283 0.997 40 0 ACABRO CCN(C[C@H]1CCC[NH2+]C1)C(C)=O 79438100 167192852 /nfs/dbraw/zinc/19/28/52/167192852.db2.gz HLTDVSKGMXISOO-JTQLQIEISA-N 1 0 184.283 0.854 40 0 ACABRO CCN(C[C@H]1CC[NH2+]C1)C(C)=O 79438084 167193557 /nfs/dbraw/zinc/19/35/57/167193557.db2.gz XEVRUPDFALPPGK-VIFPVBQESA-N 1 0 170.256 0.464 40 0 ACABRO CCN(C[C@H]1CCC[NH2+]1)C(C)=O 79438077 167194416 /nfs/dbraw/zinc/19/44/16/167194416.db2.gz UWPNDGSXNMIWKK-SECBINFHSA-N 1 0 170.256 0.607 40 0 ACABRO CCN1C(=O)[C@H](C[NH3+])CC[C@H]1C 217543771 167197118 /nfs/dbraw/zinc/19/71/18/167197118.db2.gz JCXWGVVLSACXNO-SFYZADRCSA-N 1 0 170.256 0.592 40 0 ACABRO CCN1C(=O)[C@@H](C[NH3+])CC[C@@H]1C 217543867 167197417 /nfs/dbraw/zinc/19/74/17/167197417.db2.gz JCXWGVVLSACXNO-JGVFFNPUSA-N 1 0 170.256 0.592 40 0 ACABRO CC[N@@H+]1CCC(O)=C(C(C)=O)C1 100129061 167198697 /nfs/dbraw/zinc/19/86/97/167198697.db2.gz NNWVGKKNEJJYLT-QMMMGPOBSA-N 1 0 169.224 0.486 40 0 ACABRO CCN1C(=O)[C@@H](C[NH3+])CC[C@H]1C 217543954 167199711 /nfs/dbraw/zinc/19/97/11/167199711.db2.gz JCXWGVVLSACXNO-HTQZYQBOSA-N 1 0 170.256 0.592 40 0 ACABRO CC[N@@H+]1CCC(O)=C(C(C)=O)C1 100129064 167199841 /nfs/dbraw/zinc/19/98/41/167199841.db2.gz NNWVGKKNEJJYLT-MRVPVSSYSA-N 1 0 169.224 0.486 40 0 ACABRO CCN1C(=O)[C@H](C[NH3+])CC[C@@H]1C 217543683 167199914 /nfs/dbraw/zinc/19/99/14/167199914.db2.gz JCXWGVVLSACXNO-YUMQZZPRSA-N 1 0 170.256 0.592 40 0 ACABRO CCN1CCC[C@@H](C[NH3+])C1=O 83962693 167200675 /nfs/dbraw/zinc/20/06/75/167200675.db2.gz LVCJSPBAAZWLRN-ZETCQYMHSA-N 1 0 156.229 0.204 40 0 ACABRO CCN1CCCC[C@@H]([NH3+])C1=O 8226838 167202889 /nfs/dbraw/zinc/20/28/89/167202889.db2.gz KBJPENFOWBANKE-SSDOTTSWSA-N 1 0 156.229 0.346 40 0 ACABRO CC[N@@H+]1CCC2=C(CCC(=O)N2)C1 82728967 167202949 /nfs/dbraw/zinc/20/29/49/167202949.db2.gz CSWCFAKNPVSQMY-UHFFFAOYSA-N 1 0 180.251 0.876 40 0 ACABRO CC[NH+]1CCC(n2cc(N)nn2)CC1 95097702 167203845 /nfs/dbraw/zinc/20/38/45/167203845.db2.gz VEAQBDJDVIHFCL-UHFFFAOYSA-N 1 0 195.270 0.517 40 0 ACABRO CC[N@@H+]1CCC[C@@H]1C(=O)NC 6666995 167205262 /nfs/dbraw/zinc/20/52/62/167205262.db2.gz QNDRLFKYRMOWNS-SSDOTTSWSA-N 1 0 156.229 0.217 40 0 ACABRO CC[N@@H+]1CCC[C@@H](n2cc(N)nn2)C1 95097700 167205657 /nfs/dbraw/zinc/20/56/57/167205657.db2.gz ORKOWPGIWGXTPL-MRVPVSSYSA-N 1 0 195.270 0.517 40 0 ACABRO CCN1CCC[C@H](C[NH3+])C1=O 83962692 167206302 /nfs/dbraw/zinc/20/63/02/167206302.db2.gz LVCJSPBAAZWLRN-SSDOTTSWSA-N 1 0 156.229 0.204 40 0 ACABRO CCN1CCC[C@@H]([NH2+]C)C1 53201334 167206958 /nfs/dbraw/zinc/20/69/58/167206958.db2.gz KBDGONBZHXXCFY-MRVPVSSYSA-N 1 0 142.246 0.690 40 0 ACABRO CC[N@@H+]1CCC[C@H]1C(=O)NC 6666996 167208546 /nfs/dbraw/zinc/20/85/46/167208546.db2.gz QNDRLFKYRMOWNS-ZETCQYMHSA-N 1 0 156.229 0.217 40 0 ACABRO CCN1CCC[C@H]([NH2+]C)C1 53201333 167209654 /nfs/dbraw/zinc/20/96/54/167209654.db2.gz KBDGONBZHXXCFY-QMMMGPOBSA-N 1 0 142.246 0.690 40 0 ACABRO CCN1CC[NH+](C[C@@H](C)O)CC1 32006668 167211069 /nfs/dbraw/zinc/21/10/69/167211069.db2.gz YRWJBPFILVNPSN-SECBINFHSA-N 1 0 172.272 0.005 40 0 ACABRO CC[NH+]1CCN(C(C)=O)CC1 20356069 167212207 /nfs/dbraw/zinc/21/22/07/167212207.db2.gz VUHRYOBNDRCGBH-UHFFFAOYSA-N 1 0 156.229 0.170 40 0 ACABRO CCN1CC[NH+](C[C@H](C)O)CC1 32006669 167212431 /nfs/dbraw/zinc/21/24/31/167212431.db2.gz YRWJBPFILVNPSN-VIFPVBQESA-N 1 0 172.272 0.005 40 0 ACABRO CC[N@@H+]1CCN[C@H]2CCC[C@H]21 218850672 167213890 /nfs/dbraw/zinc/21/38/90/167213890.db2.gz AHBRUACCXHPJDX-DTWKUNHWSA-N 1 0 154.257 0.833 40 0 ACABRO CCN1CC[NH2+][C@H](C(C)C)C1 56894926 167213931 /nfs/dbraw/zinc/21/39/31/167213931.db2.gz LHSKFSDJLXTYLK-VIFPVBQESA-N 1 0 156.273 0.936 40 0 ACABRO CCN1CC[NH2+][C@@H](C(C)C)C1 56894927 167214751 /nfs/dbraw/zinc/21/47/51/167214751.db2.gz LHSKFSDJLXTYLK-SECBINFHSA-N 1 0 156.273 0.936 40 0 ACABRO CC[N@@H+]1CCN[C@@H]2CCC[C@H]21 218850591 167214833 /nfs/dbraw/zinc/21/48/33/167214833.db2.gz AHBRUACCXHPJDX-RKDXNWHRSA-N 1 0 154.257 0.833 40 0 ACABRO CCN1CC[NH2+]C(C)(C)C1 41166986 167215565 /nfs/dbraw/zinc/21/55/65/167215565.db2.gz OWJOGIXFAWCTHJ-UHFFFAOYSA-N 1 0 142.246 0.690 40 0 in-vitro ACABRO CCN1CC[C@@H](C[NH3+])CC1=O 83962687 167216551 /nfs/dbraw/zinc/21/65/51/167216551.db2.gz LNXRHIPFSIMJOA-SSDOTTSWSA-N 1 0 156.229 0.204 40 0 ACABRO CC[N@@H+]1CC[C@@]2(CNCCO2)C1 96526547 167217320 /nfs/dbraw/zinc/21/73/20/167217320.db2.gz MWIDZGGKEOHJCI-SECBINFHSA-N 1 0 170.256 0.071 40 0 ACABRO CCN1CC[C@@]2(C[NH2+]C[C@@H]2C)C1=O 306134383 167217506 /nfs/dbraw/zinc/21/75/06/167217506.db2.gz NLMGTKFMNMBZHU-WPRPVWTQSA-N 1 0 182.267 0.464 40 0 ACABRO CCN1CC[C@@]2(CCC[NH2+]C2)C1=O 23508785 167218269 /nfs/dbraw/zinc/21/82/69/167218269.db2.gz OWITXTLBTBXEDK-SNVBAGLBSA-N 1 0 182.267 0.608 40 0 ACABRO CC[N@@H+]1CC[C@@H]2OCO[C@@H]2C1 4963074 167219112 /nfs/dbraw/zinc/21/91/12/167219112.db2.gz YCVFQZIUQQPVAN-JGVFFNPUSA-N 1 0 157.213 0.454 40 0 ACABRO CCN1CC[C@@H]([NH3+])[C@@H](F)C1 95774330 167219700 /nfs/dbraw/zinc/21/97/00/167219700.db2.gz LRIARRCQACXUJM-NKWVEPMBSA-N 1 0 146.209 0.377 40 0 ACABRO CCN1CCSC1=[NH2+] 3603186 167220756 /nfs/dbraw/zinc/22/07/56/167220756.db2.gz BECXBMWBOQXHRX-UHFFFAOYSA-N 1 0 130.216 0.990 40 0 ACABRO CCN1CC[C@]2(CCC[NH2+]C2)C1=O 23508788 167222071 /nfs/dbraw/zinc/22/20/71/167222071.db2.gz OWITXTLBTBXEDK-JTQLQIEISA-N 1 0 182.267 0.608 40 0 ACABRO CC[N@@H+]1CCc2nc(N)ncc2C1 49474153 167222439 /nfs/dbraw/zinc/22/24/39/167222439.db2.gz WAGRITASKNDFAI-UHFFFAOYSA-N 1 0 178.239 0.437 40 0 ACABRO CC[N@@H+]1CCc2[nH]c(=NN)ncc2C1 49474158 167222745 /nfs/dbraw/zinc/22/27/45/167222745.db2.gz SXBHLWCVVHJOSX-UHFFFAOYSA-N 1 0 193.254 0.140 40 0 ACABRO CC[N@@H+]1CC[C@]2(CNCCO2)C1 96526545 167223529 /nfs/dbraw/zinc/22/35/29/167223529.db2.gz MWIDZGGKEOHJCI-VIFPVBQESA-N 1 0 170.256 0.071 40 0 ACABRO CC[N@@H+]1CC[C@H]2OCO[C@@H]2C1 1719345 167223711 /nfs/dbraw/zinc/22/37/11/167223711.db2.gz YCVFQZIUQQPVAN-HTQZYQBOSA-N 1 0 157.213 0.454 40 0 ACABRO CCN1CC[C@H]([NH3+])[C@H](F)C1 95774331 167224210 /nfs/dbraw/zinc/22/42/10/167224210.db2.gz LRIARRCQACXUJM-RQJHMYQMSA-N 1 0 146.209 0.377 40 0 ACABRO CC[N@@H+]1CCc2nc(N)nc(C)c2C1 49474125 167224539 /nfs/dbraw/zinc/22/45/39/167224539.db2.gz OGZQEJZSGQHNMG-UHFFFAOYSA-N 1 0 192.266 0.745 40 0 ACABRO CC[N@@H+]1CCc2[nH]c(=O)ccc2C1 96510612 167224668 /nfs/dbraw/zinc/22/46/68/167224668.db2.gz ZXOKVMGXRMHCOU-UHFFFAOYSA-N 1 0 178.235 0.753 40 0 ACABRO CCN1CC[C@H](C[NH3+])CC1=O 83962686 167225272 /nfs/dbraw/zinc/22/52/72/167225272.db2.gz LNXRHIPFSIMJOA-ZETCQYMHSA-N 1 0 156.229 0.204 40 0 ACABRO CC[N@@H+]1C[C@@H](O)C[C@@H]1C 148899264 167226106 /nfs/dbraw/zinc/22/61/06/167226106.db2.gz WZPBVXWTILVDKD-BQBZGAKWSA-N 1 0 129.203 0.461 40 0 ACABRO CCN1C[C@H]2[NH2+]CCC[C@@H]2C1 42684320 167226923 /nfs/dbraw/zinc/22/69/23/167226923.db2.gz FZQMPENIEFPXAB-RKDXNWHRSA-N 1 0 154.257 0.690 40 0 ACABRO CCN1C[C@@H]2CCC[NH2+][C@@H]2C1 42684318 167227241 /nfs/dbraw/zinc/22/72/41/167227241.db2.gz FZQMPENIEFPXAB-DTWKUNHWSA-N 1 0 154.257 0.690 40 0 ACABRO CCN1C[C@@H]2CCC[NH2+][C@H]2C1 245204684 167227597 /nfs/dbraw/zinc/22/75/97/167227597.db2.gz FZQMPENIEFPXAB-IUCAKERBSA-N 1 0 154.257 0.690 40 0 ACABRO CC[N@@H+]1C[C@@H]2CC[C@H](C1)C2=O 32629107 167228111 /nfs/dbraw/zinc/22/81/11/167228111.db2.gz PIYLLTYRKCCGAE-OCAPTIKFSA-N 1 0 153.225 0.917 40 0 ACABRO CC[N@@H+]1C[C@H](O)C[C@@H]1C 148899457 167228424 /nfs/dbraw/zinc/22/84/24/167228424.db2.gz WZPBVXWTILVDKD-NKWVEPMBSA-N 1 0 129.203 0.461 40 0 ACABRO CCN1C[C@H]2CCC[NH2+][C@H]2C1 100400965 167228750 /nfs/dbraw/zinc/22/87/50/167228750.db2.gz FZQMPENIEFPXAB-BDAKNGLRSA-N 1 0 154.257 0.690 40 0 ACABRO CCN1C[C@@H]2C[NH2+][C@H]1C2 71792296 167228780 /nfs/dbraw/zinc/22/87/80/167228780.db2.gz CBAUCONRUKDURU-NKWVEPMBSA-N 1 0 126.203 0.258 40 0 ACABRO CC[N@@H+]1C[C@@H]2CC[C@H](C1)C2O 32629104 167229009 /nfs/dbraw/zinc/22/90/09/167229009.db2.gz PBLYVRJHLOJQKB-JVHMLUBASA-N 1 0 155.241 0.709 40 0 ACABRO CCNC(=[NH2+])COC 62994608 167229941 /nfs/dbraw/zinc/22/99/41/167229941.db2.gz ZSFSUYPFGJHAFQ-UHFFFAOYSA-N 1 0 116.164 0.220 40 0 ACABRO CC[N@@H+]1[C@H]2CC[C@@H]1CC(O)C2 336723 167230917 /nfs/dbraw/zinc/23/09/17/167230917.db2.gz CMXKEGDSJNYTGE-JVHMLUBASA-N 1 0 155.241 0.994 40 0 ACABRO CCNC(=[NH2+])NCC 1675120 167231849 /nfs/dbraw/zinc/23/18/49/167231849.db2.gz MCMBEBOHGREEOP-UHFFFAOYSA-N 1 0 115.180 0.140 40 0 ACABRO CCNC(=O)C1CC[NH+](C)CC1 141277204 167232973 /nfs/dbraw/zinc/23/29/73/167232973.db2.gz HRUXQKWRAWZZDD-UHFFFAOYSA-N 1 0 170.256 0.464 40 0 ACABRO CCNC(=O)CCC1CC[NH2+]CC1 50931271 167233031 /nfs/dbraw/zinc/23/30/31/167233031.db2.gz KATHJOLKUPWIHG-UHFFFAOYSA-N 1 0 184.283 0.902 40 0 ACABRO CCNC(=O)C12CC[NH+](CC1)CC2 68604030 167233747 /nfs/dbraw/zinc/23/37/47/167233747.db2.gz OHIZEZVQYGIFHK-UHFFFAOYSA-N 1 0 182.267 0.608 40 0 ACABRO CCNC(=O)CC1CC[NH2+]CC1 19513315 167233875 /nfs/dbraw/zinc/23/38/75/167233875.db2.gz JIDSUIYVFXYIQW-UHFFFAOYSA-N 1 0 170.256 0.512 40 0 ACABRO CCNC(=O)C[C@@H]1CCC[NH2+]C1 54290493 167238571 /nfs/dbraw/zinc/23/85/71/167238571.db2.gz FWMLHNSCRHTWHI-QMMMGPOBSA-N 1 0 170.256 0.512 40 0 ACABRO CCNC(=O)C[C@H]1CCC[NH2+]C1 54290494 167240843 /nfs/dbraw/zinc/24/08/43/167240843.db2.gz FWMLHNSCRHTWHI-MRVPVSSYSA-N 1 0 170.256 0.512 40 0 ACABRO CCNC(=O)OCC[NH+](C)C 1677379 167246390 /nfs/dbraw/zinc/24/63/90/167246390.db2.gz VZPHPJVFGJXNIZ-UHFFFAOYSA-N 1 0 160.217 0.294 40 0 ACABRO CCNC(=O)[C@@H](C)[C@@H]1CCCC[NH2+]1 217523538 167247262 /nfs/dbraw/zinc/24/72/62/167247262.db2.gz ADHCVDQYUDYDIB-IUCAKERBSA-N 1 0 184.283 0.901 40 0 ACABRO CCNC(=O)[C@@H](C)[C@H]1CCCC[NH2+]1 217523698 167247282 /nfs/dbraw/zinc/24/72/82/167247282.db2.gz ADHCVDQYUDYDIB-DTWKUNHWSA-N 1 0 184.283 0.901 40 0 ACABRO CCNC(=O)[C@H](C)[C@@H]1CCCC[NH2+]1 217523613 167248728 /nfs/dbraw/zinc/24/87/28/167248728.db2.gz ADHCVDQYUDYDIB-BDAKNGLRSA-N 1 0 184.283 0.901 40 0 ACABRO CCNC(=O)[C@@H]([NH3+])[C@H](C)CC 19483423 167248732 /nfs/dbraw/zinc/24/87/32/167248732.db2.gz JZAVLWNRYOVJON-RQJHMYQMSA-N 1 0 158.245 0.496 40 0 ACABRO CCNC(=O)[C@H]([NH3+])[C@@H](C)CC 19483421 167248882 /nfs/dbraw/zinc/24/88/82/167248882.db2.gz JZAVLWNRYOVJON-NKWVEPMBSA-N 1 0 158.245 0.496 40 0 ACABRO CCNC(=O)[C@@H]1CCC[NH2+][C@H]1C 87121992 167249024 /nfs/dbraw/zinc/24/90/24/167249024.db2.gz IFQFWWHHKKLOTB-JGVFFNPUSA-N 1 0 170.256 0.511 40 0 ACABRO CCNC(=O)[C@@H]1CCC[NH2+][C@@H]1C 87121986 167249039 /nfs/dbraw/zinc/24/90/39/167249039.db2.gz IFQFWWHHKKLOTB-HTQZYQBOSA-N 1 0 170.256 0.511 40 0 ACABRO CCNC(=O)[C@@H]1CCC[N@H+](C)C1 199905149 167249103 /nfs/dbraw/zinc/24/91/03/167249103.db2.gz NTFQBHKWVCPAQX-MRVPVSSYSA-N 1 0 170.256 0.464 40 0 ACABRO CCNC(=O)[C@H]([NH3+])CCSC 62725437 167249186 /nfs/dbraw/zinc/24/91/86/167249186.db2.gz YZQGVSFQPLMCPI-ZCFIWIBFSA-N 1 0 176.285 0.203 40 0 ACABRO CCNC(=O)[C@H]([NH3+])[C@H](C)CC 19483424 167249284 /nfs/dbraw/zinc/24/92/84/167249284.db2.gz JZAVLWNRYOVJON-RNFRBKRXSA-N 1 0 158.245 0.496 40 0 ACABRO CCNC(=O)[C@@H]1C[NH2+]CC[C@H]1C 217678726 167249328 /nfs/dbraw/zinc/24/93/28/167249328.db2.gz RGCUNIOXHMKPIU-HTQZYQBOSA-N 1 0 170.256 0.368 40 0 ACABRO CCNC(=O)[C@@H]1C[NH2+]CC[C@@H]1C 217678557 167249567 /nfs/dbraw/zinc/24/95/67/167249567.db2.gz RGCUNIOXHMKPIU-JGVFFNPUSA-N 1 0 170.256 0.368 40 0 ACABRO CCNC(=O)[C@@H]1CCC[C@@H](C)[NH2+]1 19422762 167249616 /nfs/dbraw/zinc/24/96/16/167249616.db2.gz QQCXTFFBRASOFU-SFYZADRCSA-N 1 0 170.256 0.653 40 0 ACABRO CCNC(=O)[C@@H]([NH3+])CCSC 40457817 167249662 /nfs/dbraw/zinc/24/96/62/167249662.db2.gz YZQGVSFQPLMCPI-LURJTMIESA-N 1 0 176.285 0.203 40 0 ACABRO CCNC(=O)[C@@H]1CCC[C@H](C)[NH2+]1 19422766 167249850 /nfs/dbraw/zinc/24/98/50/167249850.db2.gz QQCXTFFBRASOFU-YUMQZZPRSA-N 1 0 170.256 0.653 40 0 ACABRO CCNC(=O)[C@@H]([NH3+])[C@@H](C)CC 19483419 167249971 /nfs/dbraw/zinc/24/99/71/167249971.db2.gz JZAVLWNRYOVJON-BQBZGAKWSA-N 1 0 158.245 0.496 40 0 ACABRO CCNC(=O)[C@H](C)[C@H]1CCCC[NH2+]1 217523776 167250615 /nfs/dbraw/zinc/25/06/15/167250615.db2.gz ADHCVDQYUDYDIB-RKDXNWHRSA-N 1 0 184.283 0.901 40 0 ACABRO CCNC(=O)[C@H]1CCC[C@@H](C)[NH2+]1 19422764 167251338 /nfs/dbraw/zinc/25/13/38/167251338.db2.gz QQCXTFFBRASOFU-HTQZYQBOSA-N 1 0 170.256 0.653 40 0 ACABRO CCNC(=O)[C@H]1C[NH2+]CC[C@@H]1C 217678644 167251806 /nfs/dbraw/zinc/25/18/06/167251806.db2.gz RGCUNIOXHMKPIU-YUMQZZPRSA-N 1 0 170.256 0.368 40 0 ACABRO CCNC(=O)[C@H]1CCC[C@H](C)[NH2+]1 19422768 167252021 /nfs/dbraw/zinc/25/20/21/167252021.db2.gz QQCXTFFBRASOFU-JGVFFNPUSA-N 1 0 170.256 0.653 40 0 ACABRO CCNC(=O)[C@H]1CCC[NH2+][C@@H]1C 87121989 167252108 /nfs/dbraw/zinc/25/21/08/167252108.db2.gz IFQFWWHHKKLOTB-SFYZADRCSA-N 1 0 170.256 0.511 40 0 ACABRO CCNC(=O)[C@H]1C[NH2+]CC[C@H]1C 217678810 167252304 /nfs/dbraw/zinc/25/23/04/167252304.db2.gz RGCUNIOXHMKPIU-SFYZADRCSA-N 1 0 170.256 0.368 40 0 ACABRO CCNC(=O)[C@H]1CCC[N@H+](C)C1 199905177 167253055 /nfs/dbraw/zinc/25/30/55/167253055.db2.gz NTFQBHKWVCPAQX-QMMMGPOBSA-N 1 0 170.256 0.464 40 0 ACABRO CCNC(=O)[C@H]1CCC[NH2+][C@H]1C 87121994 167253185 /nfs/dbraw/zinc/25/31/85/167253185.db2.gz IFQFWWHHKKLOTB-YUMQZZPRSA-N 1 0 170.256 0.511 40 0 ACABRO CCNC(=O)c1ccccc1C[NH3+] 40539266 167253524 /nfs/dbraw/zinc/25/35/24/167253524.db2.gz BUDJTRKCUNWARR-UHFFFAOYSA-N 1 0 178.235 0.895 40 0 ACABRO CCNC(=S)N1CCC([NH3+])CC1 19894191 167254992 /nfs/dbraw/zinc/25/49/92/167254992.db2.gz IJYQHRXEPWTRSV-UHFFFAOYSA-N 1 0 187.312 0.304 40 0 ACABRO CC[NH2+]C(C)(C)CN 50270085 167255270 /nfs/dbraw/zinc/25/52/70/167255270.db2.gz KVQRNNQSMGHIEW-UHFFFAOYSA-N 1 0 116.208 0.333 40 0 ACABRO CC[NH2+]C(CC)(CC)C(N)=O 37869530 167255998 /nfs/dbraw/zinc/25/59/98/167255998.db2.gz HOSJDLJBYPMTAG-UHFFFAOYSA-N 1 0 158.245 0.640 40 0 ACABRO CC[NH2+]C1CCN(C(C)=O)CC1 34994851 167257990 /nfs/dbraw/zinc/25/79/90/167257990.db2.gz BULWAFPAQBXUSO-UHFFFAOYSA-N 1 0 170.256 0.607 40 0 ACABRO CC[NH2+]CC(=O)C1CC1 168889986 167258828 /nfs/dbraw/zinc/25/88/28/167258828.db2.gz KGHHTWIJBBIRHY-UHFFFAOYSA-N 1 0 127.187 0.575 40 0 ACABRO CC[NH2+]CCCC[C@H]([NH3+])C(=O)[O-] 1672447 167260785 /nfs/dbraw/zinc/26/07/85/167260785.db2.gz PJWAKMZYPDSMFR-ZETCQYMHSA-N 1 0 174.244 0.178 40 0 in-vitro ACABRO CC[NH2+]CCCC[C@@H]([NH3+])C(=O)[O-] 6385309 167262830 /nfs/dbraw/zinc/26/28/30/167262830.db2.gz PJWAKMZYPDSMFR-SSDOTTSWSA-N 1 0 174.244 0.178 40 0 in-vitro ACABRO CCNCC[NH2+]C(C)(C)C 39712270 167264704 /nfs/dbraw/zinc/26/47/04/167264704.db2.gz GREKOMBGZSSZQI-UHFFFAOYSA-N 1 0 144.262 0.984 40 0 ACABRO CC[NH2+]CCNC(=O)C1CC1 49857839 167264776 /nfs/dbraw/zinc/26/47/76/167264776.db2.gz JUWIYKXJNBYYQZ-UHFFFAOYSA-N 1 0 156.229 0.122 40 0 ACABRO CC[NH2+]CCN1C(=O)CSC1=O 42223962 167267189 /nfs/dbraw/zinc/26/71/89/167267189.db2.gz VWKBGCSOULCZCK-UHFFFAOYSA-N 1 0 188.252 0.291 40 0 ACABRO CC[NH2+]CCc1ncccn1 54462532 167267752 /nfs/dbraw/zinc/26/77/52/167267752.db2.gz BAQVKYSOTYCXLS-UHFFFAOYSA-N 1 0 151.213 0.629 40 0 ACABRO CC[NH2+]C[C@@H](O)COCc1ccco1 36949046 167269064 /nfs/dbraw/zinc/26/90/64/167269064.db2.gz SDILLKSQXOVPIL-SECBINFHSA-N 1 0 199.250 0.767 40 0 ACABRO CC[NH2+]C[C@@H](C)N(C)C 95079707 167269685 /nfs/dbraw/zinc/26/96/85/167269685.db2.gz QQAGUPBUHWNTOF-SSDOTTSWSA-N 1 0 130.235 0.546 40 0 ACABRO CC[NH2+]C[C@H](O)COCc1ccco1 36949045 167271071 /nfs/dbraw/zinc/27/10/71/167271071.db2.gz SDILLKSQXOVPIL-VIFPVBQESA-N 1 0 199.250 0.767 40 0 ACABRO CC[NH2+]C[C@@H]1CCCN(C(C)=O)C1 79437365 167271245 /nfs/dbraw/zinc/27/12/45/167271245.db2.gz PYYBYIBVNYTZLX-JTQLQIEISA-N 1 0 184.283 0.854 40 0 ACABRO CC[NH2+]C[C@H]1CCCN(C(C)=O)C1 79437371 167271452 /nfs/dbraw/zinc/27/14/52/167271452.db2.gz PYYBYIBVNYTZLX-SNVBAGLBSA-N 1 0 184.283 0.854 40 0 ACABRO CC[NH2+]C[C@@H]1CCN(C(C)=O)C1 79437343 167271690 /nfs/dbraw/zinc/27/16/90/167271690.db2.gz MGMOEOVKLHXHNU-VIFPVBQESA-N 1 0 170.256 0.464 40 0 ACABRO CC[NH2+]C[C@@H]1CCCN1C(C)=O 79437333 167271702 /nfs/dbraw/zinc/27/17/02/167271702.db2.gz NWDXQEPPYRSDTO-VIFPVBQESA-N 1 0 170.256 0.607 40 0 ACABRO CC[NH2+]C[C@H](C)N(C)C 95079708 167271928 /nfs/dbraw/zinc/27/19/28/167271928.db2.gz QQAGUPBUHWNTOF-ZETCQYMHSA-N 1 0 130.235 0.546 40 0 ACABRO CC[NH2+]C[C@@H]1CCCCN1C(C)=O 79437360 167272163 /nfs/dbraw/zinc/27/21/63/167272163.db2.gz HPYFITFUXNMWFR-JTQLQIEISA-N 1 0 184.283 0.997 40 0 ACABRO CC[NH2+]C[C@H]1CCCN1C(C)=O 79437337 167272544 /nfs/dbraw/zinc/27/25/44/167272544.db2.gz NWDXQEPPYRSDTO-SECBINFHSA-N 1 0 170.256 0.607 40 0 ACABRO CC[NH2+]C[C@H]1CCCCN1C(C)=O 79437363 167272972 /nfs/dbraw/zinc/27/29/72/167272972.db2.gz HPYFITFUXNMWFR-SNVBAGLBSA-N 1 0 184.283 0.997 40 0 ACABRO CC[NH2+]Cc1cc(C)nn1C 41050849 167274461 /nfs/dbraw/zinc/27/44/61/167274461.db2.gz AOIYWSYFLSADJS-UHFFFAOYSA-N 1 0 153.229 0.838 40 0 ACABRO CC[NH2+]C[C@H]1CCN(C(C)=O)C1 79437348 167274538 /nfs/dbraw/zinc/27/45/38/167274538.db2.gz MGMOEOVKLHXHNU-SECBINFHSA-N 1 0 170.256 0.464 40 0 ACABRO CC[NH2+]Cc1c(C)nn(C)c1F 256049915 167274972 /nfs/dbraw/zinc/27/49/72/167274972.db2.gz BYRVACRNPIDCBK-UHFFFAOYSA-N 1 0 171.219 0.977 40 0 ACABRO CC[NH2+]Cc1c(C)cnn1C 256051375 167275434 /nfs/dbraw/zinc/27/54/34/167275434.db2.gz IXFUFZBFBYAJAZ-UHFFFAOYSA-N 1 0 153.229 0.838 40 0 ACABRO CC[NH2+]Cc1cnc(NC)nc1 62717446 167276674 /nfs/dbraw/zinc/27/66/74/167276674.db2.gz MTOCUWSFKFORTQ-UHFFFAOYSA-N 1 0 166.228 0.628 40 0 ACABRO CC[NH2+]Cc1ccnn1C 36901024 167276767 /nfs/dbraw/zinc/27/67/67/167276767.db2.gz XXLUXAMTIAKIFY-UHFFFAOYSA-N 1 0 139.202 0.530 40 0 ACABRO CC[NH2+]Cc1cnn2c1OCCC2 217691740 167277103 /nfs/dbraw/zinc/27/71/03/167277103.db2.gz RDVAJRVKGGVGID-UHFFFAOYSA-N 1 0 181.239 0.775 40 0 ACABRO CC[NH2+]Cc1ncccn1 54458750 167277292 /nfs/dbraw/zinc/27/72/92/167277292.db2.gz WWFWARHHUARWSI-UHFFFAOYSA-N 1 0 137.186 0.586 40 0 ACABRO CC[NH2+]Cc1cnc(N)nc1 62717367 167277454 /nfs/dbraw/zinc/27/74/54/167277454.db2.gz HOZJDQPNNMIRPB-UHFFFAOYSA-N 1 0 152.201 0.168 40 0 ACABRO CC[NH2+]Cc1ccn(C)n1 70621381 167277653 /nfs/dbraw/zinc/27/76/53/167277653.db2.gz JAEGNPQVVDHAID-UHFFFAOYSA-N 1 0 139.202 0.530 40 0 ACABRO CC[NH2+]Cc1ccn(CCF)n1 95093823 167277680 /nfs/dbraw/zinc/27/76/80/167277680.db2.gz WFAKBCYOSVMVQW-UHFFFAOYSA-N 1 0 171.219 0.962 40 0 ACABRO CC[NH2+]Cc1cnccn1 34977664 167277869 /nfs/dbraw/zinc/27/78/69/167277869.db2.gz FPHBLTQIFQMUDE-UHFFFAOYSA-N 1 0 137.186 0.586 40 0 ACABRO CC[NH2+]Cc1nccnc1OC 79438457 167278293 /nfs/dbraw/zinc/27/82/93/167278293.db2.gz WPCBKFUGPMQLAV-UHFFFAOYSA-N 1 0 167.212 0.595 40 0 ACABRO CC[NH2+][C@@H](CO)c1cnn(C)c1 38120424 167287275 /nfs/dbraw/zinc/28/72/75/167287275.db2.gz VIJACUOTNFLMQA-QMMMGPOBSA-N 1 0 169.228 0.063 40 0 ACABRO CC[NH2+][C@@H]1CCCN(C(C)=O)C1 79437350 167291969 /nfs/dbraw/zinc/29/19/69/167291969.db2.gz BYUXPSNVAUNTFK-SECBINFHSA-N 1 0 170.256 0.607 40 0 ACABRO CC[NH2+][C@@H]1CCCC[C@@H]1O 20130571 167292162 /nfs/dbraw/zinc/29/21/62/167292162.db2.gz NIMUFNCQZMSSAG-SFYZADRCSA-N 1 0 143.230 0.899 40 0 ACABRO CC[NH2+][C@H](CO)c1cnn(C)c1 38120425 167299091 /nfs/dbraw/zinc/29/90/91/167299091.db2.gz VIJACUOTNFLMQA-MRVPVSSYSA-N 1 0 169.228 0.063 40 0 ACABRO CC[NH2+][C@H]1CCCN(C(C)=O)C1 79437357 167301206 /nfs/dbraw/zinc/30/12/06/167301206.db2.gz BYUXPSNVAUNTFK-VIFPVBQESA-N 1 0 170.256 0.607 40 0 ACABRO CCNc1cc(C)nc(NCC[NH3+])n1 217511204 167306216 /nfs/dbraw/zinc/30/62/16/167306216.db2.gz AZSAONXELJZVIQ-UHFFFAOYSA-N 1 0 195.270 0.587 40 0 ACABRO CCNc1cc(C(N)=[NH2+])ccn1 50891522 167306736 /nfs/dbraw/zinc/30/67/36/167306736.db2.gz YTFANZDHYZSGTM-UHFFFAOYSA-N 1 0 164.212 0.797 40 0 ACABRO CC[N@@H+]1CCC[C@H](n2cc(N)nn2)C1 95097699 167209425 /nfs/dbraw/zinc/20/94/25/167209425.db2.gz ORKOWPGIWGXTPL-QMMMGPOBSA-N 1 0 195.270 0.517 40 0 ACABRO CCNc1ccncc1C[NH3+] 166318477 167312980 /nfs/dbraw/zinc/31/29/80/167312980.db2.gz KPQASFQLOZLDBZ-UHFFFAOYSA-N 1 0 151.213 0.972 40 0 ACABRO CCNc1ncc(C[NH2+]C)cn1 62717531 167314100 /nfs/dbraw/zinc/31/41/00/167314100.db2.gz CXBPXHSWWBJKTB-UHFFFAOYSA-N 1 0 166.228 0.628 40 0 ACABRO CCNc1ncccc1C[NH3+] 41167133 167314461 /nfs/dbraw/zinc/31/44/61/167314461.db2.gz BGFLUXKQWIPVFZ-UHFFFAOYSA-N 1 0 151.213 0.972 40 0 ACABRO CCOC(=[NH2+])N(C)C 17300605 167319085 /nfs/dbraw/zinc/31/90/85/167319085.db2.gz XPJAMCKNFBJQEY-UHFFFAOYSA-N 1 0 116.164 0.519 40 0 ACABRO CCOC(=O)C12CC([NH3+])(C1)C2 258834345 167322851 /nfs/dbraw/zinc/32/28/51/167322851.db2.gz OZQRFKYCSJTWPL-UHFFFAOYSA-N 1 0 155.197 0.431 40 0 ACABRO CCOC(=O)C1([NH3+])C[C@@H]2CC[C@H](C1)O2 85344726 167323187 /nfs/dbraw/zinc/32/31/87/167323187.db2.gz PIVZJIWZYJLYGX-JWHQNHQBSA-N 1 0 199.250 0.588 40 0 ACABRO CCOC(=O)C1(F)[C@H]2CC([NH3+])C[C@H]21 97758608 167323426 /nfs/dbraw/zinc/32/34/26/167323426.db2.gz ZUQKXXIHAPJOLT-JDFUCDQSSA-N 1 0 187.214 0.625 40 0 ACABRO CCOC(=O)C12CC[NH+](CC1)C2 34624038 167324017 /nfs/dbraw/zinc/32/40/17/167324017.db2.gz CPHZSWAWMNOQJI-UHFFFAOYSA-N 1 0 169.224 0.645 40 0 in-vitro ACABRO CCOC(=O)C1(C[NH3+])CCOCC1 47848112 167324977 /nfs/dbraw/zinc/32/49/77/167324977.db2.gz GQSFJFRTBICVEE-UHFFFAOYSA-N 1 0 187.239 0.305 40 0 ACABRO CCOC(=O)CC(=O)C1CC[NH2+]CC1 8700372 167325977 /nfs/dbraw/zinc/32/59/77/167325977.db2.gz XYUGXVXOPAJQKJ-UHFFFAOYSA-N 1 0 199.250 0.508 40 0 ACABRO CCOC(=O)CC(=O)[C@H]1CCCC[NH2+]1 71654833 167326120 /nfs/dbraw/zinc/32/61/20/167326120.db2.gz SFWRZXVUPVPBRO-MRVPVSSYSA-N 1 0 199.250 0.651 40 0 ACABRO CCOC(=O)C1=CC=C(C[NH3+])C1 255190233 167326183 /nfs/dbraw/zinc/32/61/83/167326183.db2.gz VTLUOEDQRULUGM-UHFFFAOYSA-N 1 0 167.208 0.765 40 0 ACABRO CCOC(=O)C1CC([NH3+])C1 40450101 167326303 /nfs/dbraw/zinc/32/63/03/167326303.db2.gz RLWYQPWCTNGHEF-UHFFFAOYSA-N 1 0 143.186 0.287 40 0 ACABRO CCOC(=O)C1[C@H]2C[NH2+]C[C@@H]12 4203030 167326497 /nfs/dbraw/zinc/32/64/97/167326497.db2.gz LLYQBDZAXNIXQC-MEKDEQNOSA-N 1 0 155.197 0.015 40 0 ACABRO CCOC(=O)CC(=O)[C@@H]1CCCC[NH2+]1 71654831 167327071 /nfs/dbraw/zinc/32/70/71/167327071.db2.gz SFWRZXVUPVPBRO-QMMMGPOBSA-N 1 0 199.250 0.651 40 0 ACABRO CCOC(=O)C1=CC[NH2+]CC1 34171612 167328558 /nfs/dbraw/zinc/32/85/58/167328558.db2.gz FPEIVGDNZSPJED-UHFFFAOYSA-N 1 0 155.197 0.469 40 0 ACABRO CCOC(=O)CC[NH2+]CCN(C)C 36667768 167330186 /nfs/dbraw/zinc/33/01/86/167330186.db2.gz QOSVHTVXSROJBX-UHFFFAOYSA-N 1 0 188.271 0.091 40 0 ACABRO CCOC(=O)CC1(O)CC[NH2+]CC1 52248800 167330958 /nfs/dbraw/zinc/33/09/58/167330958.db2.gz UJFVBUOKRXMEOV-UHFFFAOYSA-N 1 0 187.239 0.054 40 0 ACABRO CCOC(=O)CC[C@H]1COCC[NH2+]1 26898398 167332011 /nfs/dbraw/zinc/33/20/11/167332011.db2.gz DCRCNUFQCGVRGV-QMMMGPOBSA-N 1 0 187.239 0.318 40 0 ACABRO CCOC(=O)CC[C@@H]1CC[NH2+]C1 83570751 167332994 /nfs/dbraw/zinc/33/29/94/167332994.db2.gz GJAJJYCKXBUKIF-MRVPVSSYSA-N 1 0 171.240 0.939 40 0 ACABRO CCOC(=O)CC[C@@H]1COCC[NH2+]1 2527113 167333872 /nfs/dbraw/zinc/33/38/72/167333872.db2.gz DCRCNUFQCGVRGV-MRVPVSSYSA-N 1 0 187.239 0.318 40 0 ACABRO CCOC(=O)CC[C@H]1CC[NH2+]C1 83570755 167334362 /nfs/dbraw/zinc/33/43/62/167334362.db2.gz GJAJJYCKXBUKIF-QMMMGPOBSA-N 1 0 171.240 0.939 40 0 ACABRO CCOC(=O)C[C@@H]1[NH2+]CCS1 31719708 167336870 /nfs/dbraw/zinc/33/68/70/167336870.db2.gz ZANISHQWRNLICS-ZCFIWIBFSA-N 1 0 175.253 0.602 40 0 ACABRO CCOC(=O)C[C@@H]1CC[N@H+](C)C1 82046760 167337212 /nfs/dbraw/zinc/33/72/12/167337212.db2.gz WIWJFRTXGZCEFE-QMMMGPOBSA-N 1 0 171.240 0.891 40 0 ACABRO CCOC(=O)C[C@]1(C)[NH2+]CCS1 31959326 167337241 /nfs/dbraw/zinc/33/72/41/167337241.db2.gz RAWRTSJLYLJMPZ-MRVPVSSYSA-N 1 0 189.280 0.992 40 0 ACABRO CCOC(=O)C[C@H]1CC[N@H+](C)C1 82046761 167337435 /nfs/dbraw/zinc/33/74/35/167337435.db2.gz WIWJFRTXGZCEFE-MRVPVSSYSA-N 1 0 171.240 0.891 40 0 ACABRO CCOC(=O)C[C@H]1[NH2+]CCS1 31719709 167337821 /nfs/dbraw/zinc/33/78/21/167337821.db2.gz ZANISHQWRNLICS-LURJTMIESA-N 1 0 175.253 0.602 40 0 ACABRO CCOC(=O)C[C@@]1(C)[NH2+]CCS1 31959322 167337944 /nfs/dbraw/zinc/33/79/44/167337944.db2.gz RAWRTSJLYLJMPZ-QMMMGPOBSA-N 1 0 189.280 0.992 40 0 ACABRO CCOC(=O)N1CCC(C(N)=[NH2+])CC1 70664201 167340681 /nfs/dbraw/zinc/34/06/81/167340681.db2.gz LUJHRNSBCZLYMQ-UHFFFAOYSA-N 1 0 199.254 0.791 40 0 ACABRO CCOC(=O)N1CCC[C@H](C[NH3+])C1 44528754 167341043 /nfs/dbraw/zinc/34/10/43/167341043.db2.gz GWJDNJBZAGGGQJ-MRVPVSSYSA-N 1 0 186.255 0.814 40 0 ACABRO CCOC(=O)N1C[C@@H]2CC[N@H+](C)[C@@H]2C1 44154428 167341224 /nfs/dbraw/zinc/34/12/24/167341224.db2.gz CLJCFUFTHUZDSW-DTWKUNHWSA-N 1 0 198.266 0.779 40 0 ACABRO CCOC(=O)N1C[C@H]2[NH2+]CC[C@@H]2C1 39125851 167341372 /nfs/dbraw/zinc/34/13/72/167341372.db2.gz SULDDMOQJXWUNO-HTQZYQBOSA-N 1 0 184.239 0.437 40 0 ACABRO CCOC(=O)N1CCC[C@@H](C[NH3+])C1 44528755 167342008 /nfs/dbraw/zinc/34/20/08/167342008.db2.gz GWJDNJBZAGGGQJ-QMMMGPOBSA-N 1 0 186.255 0.814 40 0 ACABRO CCOC(=O)NCCSC(N)=[NH2+] 4803293 167342198 /nfs/dbraw/zinc/34/21/98/167342198.db2.gz SPBSXLYVOANTBX-UHFFFAOYSA-N 1 0 191.256 0.359 40 0 ACABRO CCOC(=O)N1C[C@@H]2CC[NH2+][C@H]2C1 39125852 167342651 /nfs/dbraw/zinc/34/26/51/167342651.db2.gz SULDDMOQJXWUNO-YUMQZZPRSA-N 1 0 184.239 0.437 40 0 ACABRO CCOC(=O)NCC[NH+](C)C 1697674 167342864 /nfs/dbraw/zinc/34/28/64/167342864.db2.gz IDBNYYFMPBBMPR-UHFFFAOYSA-N 1 0 160.217 0.294 40 0 ACABRO CCOC(=O)N1C[C@H]2CC[N@H+](C)[C@H]2C1 42684361 167343174 /nfs/dbraw/zinc/34/31/74/167343174.db2.gz CLJCFUFTHUZDSW-BDAKNGLRSA-N 1 0 198.266 0.779 40 0 ACABRO CCOC(=O)N[C@@H]1C[NH+]2CCC1CC2 1639293 167343950 /nfs/dbraw/zinc/34/39/50/167343950.db2.gz YFWYOKRKIOWLBK-SECBINFHSA-N 1 0 198.266 0.827 40 0 ACABRO CCOC(=O)N[C@H]1C[NH+]2CCC1CC2 5830351 167344686 /nfs/dbraw/zinc/34/46/86/167344686.db2.gz YFWYOKRKIOWLBK-VIFPVBQESA-N 1 0 198.266 0.827 40 0 ACABRO CCOC(=O)[C@@H](C)C[NH+](C)C 40571967 167344693 /nfs/dbraw/zinc/34/46/93/167344693.db2.gz RJIONTQFRDBJTP-ZETCQYMHSA-N 1 0 159.229 0.747 40 0 ACABRO CCOC(=O)N[C@H](C[NH3+])C1CC1 51690868 167344745 /nfs/dbraw/zinc/34/47/45/167344745.db2.gz LXAQQDNQIQVNMW-SSDOTTSWSA-N 1 0 172.228 0.470 40 0 in-vitro ACABRO CCOC(=O)N[n+]1ccccc1 1715313 167345550 /nfs/dbraw/zinc/34/55/50/167345550.db2.gz KTTPWAJPBLIZPI-UHFFFAOYSA-O 1 0 167.188 0.674 40 0 ACABRO CCOC(=O)N[C@@H](C[NH3+])C1CC1 51690867 167346251 /nfs/dbraw/zinc/34/62/51/167346251.db2.gz LXAQQDNQIQVNMW-ZETCQYMHSA-N 1 0 172.228 0.470 40 0 in-vitro ACABRO CCOC(=O)[C@@H](N)C(C)(C)[NH+](C)C 72210588 167348452 /nfs/dbraw/zinc/34/84/52/167348452.db2.gz AYDYMGJLSZAWPG-SSDOTTSWSA-N 1 0 188.271 0.217 40 0 ACABRO CCOC(=O)[C@@H]1CC(C)(C)C[NH2+]1 67172943 167350141 /nfs/dbraw/zinc/35/01/41/167350141.db2.gz UBSFJGSRZYKALE-ZETCQYMHSA-N 1 0 171.240 0.938 40 0 ACABRO CCOC(=O)[C@@H]1CC12CC([NH3+])C2 91305660 167350665 /nfs/dbraw/zinc/35/06/65/167350665.db2.gz ZVRMSBUBJVIMFM-CRMOQAEOSA-N 1 0 169.224 0.677 40 0 ACABRO CCOC(=O)[C@@H]1CCCN(C(N)=[NH2+])C1 14607244 167351158 /nfs/dbraw/zinc/35/11/58/167351158.db2.gz SZCYMZXHVPIMFH-SSDOTTSWSA-N 1 0 199.254 0.155 40 0 ACABRO CCOC(=O)[C@@H]1CC=CC[C@@H]1[NH3+] 2516893 167352129 /nfs/dbraw/zinc/35/21/29/167352129.db2.gz PTXUIEXYXGXMEU-SFYZADRCSA-N 1 0 169.224 0.843 40 0 ACABRO CCOC(=O)[C@@H]1CCC[NH2+]CC1 38855415 167352139 /nfs/dbraw/zinc/35/21/39/167352139.db2.gz AFOQFPZDCLCIBL-MRVPVSSYSA-N 1 0 171.240 0.939 40 0 ACABRO CCOC(=O)[C@H]1C[C@@H]([NH3+])C1 100009774 167353279 /nfs/dbraw/zinc/35/32/79/167353279.db2.gz RLWYQPWCTNGHEF-IZLXSQMJSA-N 1 0 143.186 0.287 40 0 ACABRO CCOC(=O)[C@@H]1C[NH2+]CC1(C)C 49587194 167353794 /nfs/dbraw/zinc/35/37/94/167353794.db2.gz HRUQRKOQOOUEJT-ZETCQYMHSA-N 1 0 171.240 0.795 40 0 ACABRO CCOC(=O)[C@@H]1CC[C@@H](C)[NH2+]C1 34119846 167354046 /nfs/dbraw/zinc/35/40/46/167354046.db2.gz OYSHUSWRSXUWCO-HTQZYQBOSA-N 1 0 171.240 0.938 40 0 ACABRO CCOC(=O)[C@@H]1CC[C@@H](C)[NH2+]1 14593205 167354310 /nfs/dbraw/zinc/35/43/10/167354310.db2.gz SIHWTRLYXYEMIA-RQJHMYQMSA-N 1 0 157.213 0.690 40 0 ACABRO CCOC(=O)[C@@H]1C[C@H](CC)C[NH2+]1 4203183 167354424 /nfs/dbraw/zinc/35/44/24/167354424.db2.gz CKBSFVQGQNNQNH-YUMQZZPRSA-N 1 0 171.240 0.938 40 0 ACABRO CCOC(=O)[C@@H]1CC[C@H](C)[NH2+]C1 34119844 167354561 /nfs/dbraw/zinc/35/45/61/167354561.db2.gz OYSHUSWRSXUWCO-JGVFFNPUSA-N 1 0 171.240 0.938 40 0 ACABRO CCOC(=O)[C@@H]1C[NH2+]CC[C@H]1C 34119838 167354807 /nfs/dbraw/zinc/35/48/07/167354807.db2.gz RHZNGIWPRAAMNE-HTQZYQBOSA-N 1 0 171.240 0.795 40 0 ACABRO CCOC(=O)[C@@H]1C[C@H](C)C[NH2+]1 4203176 167354811 /nfs/dbraw/zinc/35/48/11/167354811.db2.gz DIBKCNKVDZNMDH-BQBZGAKWSA-N 1 0 157.213 0.548 40 0 in-vitro ACABRO CCOC(=O)[C@@H]1C[C@@H](CC)C[NH2+]1 4203182 167354837 /nfs/dbraw/zinc/35/48/37/167354837.db2.gz CKBSFVQGQNNQNH-SFYZADRCSA-N 1 0 171.240 0.938 40 0 ACABRO CCOC(=O)[C@@H]1C[NH2+]C[C@@H]1C 51951708 167355111 /nfs/dbraw/zinc/35/51/11/167355111.db2.gz TVTNJIINRHALKA-NKWVEPMBSA-N 1 0 157.213 0.405 40 0 ACABRO CCOC(=O)[C@@H]1C[C@H]2CC[C@@H]1[NH2+]2 51943488 167355216 /nfs/dbraw/zinc/35/52/16/167355216.db2.gz PZYIEJIXPMWKPS-PRJMDXOYSA-N 1 0 169.224 0.690 40 0 ACABRO CCOC(=O)[C@@H]1C[NH2+]CC[C@@H]1C 34119836 167355240 /nfs/dbraw/zinc/35/52/40/167355240.db2.gz RHZNGIWPRAAMNE-JGVFFNPUSA-N 1 0 171.240 0.795 40 0 ACABRO CCOC(=O)[C@H](C)C[NH+](C)C 40571970 167355832 /nfs/dbraw/zinc/35/58/32/167355832.db2.gz RJIONTQFRDBJTP-SSDOTTSWSA-N 1 0 159.229 0.747 40 0 ACABRO CCOC(=O)[C@H](N)C(C)(C)[NH+](C)C 72210587 167358409 /nfs/dbraw/zinc/35/84/09/167358409.db2.gz AYDYMGJLSZAWPG-ZETCQYMHSA-N 1 0 188.271 0.217 40 0 ACABRO CCOC(=O)[C@H](N)CCCC[NH3+] 2555771 167358888 /nfs/dbraw/zinc/35/88/88/167358888.db2.gz CZEPJJXZASVXQF-SSDOTTSWSA-N 1 0 174.244 0.006 40 0 ACABRO CCOC(=O)[C@H]1CCCN(C(N)=[NH2+])C1 14607245 167360439 /nfs/dbraw/zinc/36/04/39/167360439.db2.gz SZCYMZXHVPIMFH-ZETCQYMHSA-N 1 0 199.254 0.155 40 0 ACABRO CCOC(=O)[C@H]1CC12CC([NH3+])C2 91305664 167360827 /nfs/dbraw/zinc/36/08/27/167360827.db2.gz ZVRMSBUBJVIMFM-KDIYEYIXSA-N 1 0 169.224 0.677 40 0 ACABRO CCOC(=O)[C@H]1CC(C)(C)C[NH2+]1 67172944 167361325 /nfs/dbraw/zinc/36/13/25/167361325.db2.gz UBSFJGSRZYKALE-SSDOTTSWSA-N 1 0 171.240 0.938 40 0 ACABRO CCOC(=O)[C@H]1CC[C@@H](C)[NH2+]1 14593206 167361613 /nfs/dbraw/zinc/36/16/13/167361613.db2.gz SIHWTRLYXYEMIA-RNFRBKRXSA-N 1 0 157.213 0.690 40 0 ACABRO CCOC(=O)[C@H]1CC[C@@H](C)[NH2+]C1 34119847 167361718 /nfs/dbraw/zinc/36/17/18/167361718.db2.gz OYSHUSWRSXUWCO-SFYZADRCSA-N 1 0 171.240 0.938 40 0 ACABRO CCOC(=O)[C@H]1CCC[NH2+]CC1 38855418 167361797 /nfs/dbraw/zinc/36/17/97/167361797.db2.gz AFOQFPZDCLCIBL-QMMMGPOBSA-N 1 0 171.240 0.939 40 0 ACABRO CCOC(=O)[C@H]1CC=CC[C@H]1[NH3+] 38881897 167362153 /nfs/dbraw/zinc/36/21/53/167362153.db2.gz PTXUIEXYXGXMEU-JGVFFNPUSA-N 1 0 169.224 0.843 40 0 ACABRO CCOC(=O)[C@H]1C[NH2+]C[C@@H]1C 51951709 167362738 /nfs/dbraw/zinc/36/27/38/167362738.db2.gz TVTNJIINRHALKA-BQBZGAKWSA-N 1 0 157.213 0.405 40 0 ACABRO CCOC(=O)[C@H]1C[NH2+]C[C@H]1C 51951710 167362753 /nfs/dbraw/zinc/36/27/53/167362753.db2.gz TVTNJIINRHALKA-RQJHMYQMSA-N 1 0 157.213 0.405 40 0 ACABRO CCOC(=O)[C@H]1C[NH2+]CC[C@H]1C 34119839 167362902 /nfs/dbraw/zinc/36/29/02/167362902.db2.gz RHZNGIWPRAAMNE-SFYZADRCSA-N 1 0 171.240 0.795 40 0 ACABRO CCOC(=O)[C@H]1C[C@H](C)C[NH2+]1 4203177 167362924 /nfs/dbraw/zinc/36/29/24/167362924.db2.gz DIBKCNKVDZNMDH-NKWVEPMBSA-N 1 0 157.213 0.548 40 0 in-vitro ACABRO CCOC(=O)[C@H]1C[C@H](CC)C[NH2+]1 4203181 167362981 /nfs/dbraw/zinc/36/29/81/167362981.db2.gz CKBSFVQGQNNQNH-JGVFFNPUSA-N 1 0 171.240 0.938 40 0 ACABRO CCOC(=O)[C@H]1[C@@H]([NH3+])[C@@H]2C=C[C@H]1C2 2516887 167363110 /nfs/dbraw/zinc/36/31/10/167363110.db2.gz SMNRHCYSKKEJLS-KDXUFGMBSA-N 1 0 181.235 0.699 40 0 ACABRO CCOC(=O)C1=C(O)CCC[NH2+]C1 26897121 167363127 /nfs/dbraw/zinc/36/31/27/167363127.db2.gz CLSQZCJRWMAVIL-ZETCQYMHSA-N 1 0 185.223 0.118 40 0 ACABRO CCOC(=O)[C@H]1CC[C@H](C)[NH2+]C1 34119845 167363610 /nfs/dbraw/zinc/36/36/10/167363610.db2.gz OYSHUSWRSXUWCO-YUMQZZPRSA-N 1 0 171.240 0.938 40 0 ACABRO CCOC(=O)[C@H]1C[C@@H](CC)C[NH2+]1 4203180 167364191 /nfs/dbraw/zinc/36/41/91/167364191.db2.gz CKBSFVQGQNNQNH-HTQZYQBOSA-N 1 0 171.240 0.938 40 0 ACABRO CCOC(=O)[C@H]1C[C@@H](C)C[NH2+]1 4203179 167364307 /nfs/dbraw/zinc/36/43/07/167364307.db2.gz DIBKCNKVDZNMDH-RNFRBKRXSA-N 1 0 157.213 0.548 40 0 in-vitro ACABRO CCOC(=O)[C@H]1[C@H]2CC[C@H](C2)[C@H]1[NH3+] 2516890 167364372 /nfs/dbraw/zinc/36/43/72/167364372.db2.gz UIFFSCXLBNDAFP-UYXSQOIJSA-N 1 0 183.251 0.923 40 0 ACABRO CCOC(=O)[C@H]1[NH2+]CC[C@H]1C 39057995 167364420 /nfs/dbraw/zinc/36/44/20/167364420.db2.gz YJXMGRSSLHPGTO-RQJHMYQMSA-N 1 0 157.213 0.548 40 0 ACABRO CCOC(=O)[C@H]1C[C@H]2CC[C@@H]1[NH2+]2 40443108 167364497 /nfs/dbraw/zinc/36/44/97/167364497.db2.gz PZYIEJIXPMWKPS-CSMHCCOUSA-N 1 0 169.224 0.690 40 0 ACABRO CCOC(=O)[C@H]1C[NH2+]CC1(C)C 49587196 167364607 /nfs/dbraw/zinc/36/46/07/167364607.db2.gz HRUQRKOQOOUEJT-SSDOTTSWSA-N 1 0 171.240 0.795 40 0 ACABRO CCOC(=O)[C@H]1C[C@@H]2CC[C@H]1[NH2+]2 95704853 167364759 /nfs/dbraw/zinc/36/47/59/167364759.db2.gz PZYIEJIXPMWKPS-BIIVOSGPSA-N 1 0 169.224 0.690 40 0 ACABRO CCOC(=O)[C@H]1C[NH2+]CC[C@@H]1C 34119837 167364801 /nfs/dbraw/zinc/36/48/01/167364801.db2.gz RHZNGIWPRAAMNE-YUMQZZPRSA-N 1 0 171.240 0.795 40 0 ACABRO CCOC(=O)[C@H]1CC[C@H](C)[NH2+]1 14593208 167364838 /nfs/dbraw/zinc/36/48/38/167364838.db2.gz SIHWTRLYXYEMIA-NKWVEPMBSA-N 1 0 157.213 0.690 40 0 ACABRO CCOC(=O)c1c[nH]c(C[NH3+])c1C 1671397 167367307 /nfs/dbraw/zinc/36/73/07/167367307.db2.gz BKWLCXZZCCKWCT-UHFFFAOYSA-N 1 0 182.223 0.959 40 0 ACABRO CCOC(=O)c1cc(C[NH3+])c[nH]c1=O 96529564 167368523 /nfs/dbraw/zinc/36/85/23/167368523.db2.gz PWFFLXAZWZRAPF-UHFFFAOYSA-N 1 0 196.206 0.010 40 0 ACABRO CCOC(=O)c1cc[nH+]c(NN)c1 104533189 167371065 /nfs/dbraw/zinc/37/10/65/167371065.db2.gz NPGAPKHXPMUJGT-UHFFFAOYSA-N 1 0 181.195 0.544 40 0 ACABRO CCOC(C)(C[NH3+])OCC 44249699 167378985 /nfs/dbraw/zinc/37/89/85/167378985.db2.gz UINLQSAHXLBLRS-UHFFFAOYSA-N 1 0 147.218 0.734 40 0 ACABRO CCOC1(OCC)C[C@H]1[NH3+] 96509503 167380778 /nfs/dbraw/zinc/38/07/78/167380778.db2.gz AUBAHJOVNOHOEV-ZCFIWIBFSA-N 1 0 145.202 0.487 40 0 ACABRO CCOC1(OCC)C[C@@H]1[NH3+] 96509502 167381132 /nfs/dbraw/zinc/38/11/32/167381132.db2.gz AUBAHJOVNOHOEV-LURJTMIESA-N 1 0 145.202 0.487 40 0 ACABRO CCOCC([NH3+])COCC 26898354 167383789 /nfs/dbraw/zinc/38/37/89/167383789.db2.gz IOQRUPCLXFKZHW-UHFFFAOYSA-N 1 0 147.218 0.387 40 0 ACABRO CCOC1CC2(C[NH2+]C2)C1 96509258 167384009 /nfs/dbraw/zinc/38/40/09/167384009.db2.gz LWXOEPTWVQKBFR-UHFFFAOYSA-N 1 0 141.214 0.775 40 0 ACABRO CCOCCC[NH2+]Cc1ccnn1C 36901133 167384591 /nfs/dbraw/zinc/38/45/91/167384591.db2.gz WYVQLSORQCCLDY-UHFFFAOYSA-N 1 0 197.282 0.936 40 0 ACABRO CCOCC1(C[NH3+])CCOCC1 85390589 167384867 /nfs/dbraw/zinc/38/48/67/167384867.db2.gz FAJWMOZRYWHCSA-UHFFFAOYSA-N 1 0 173.256 0.778 40 0 ACABRO CCOCCC[NH2+][C@H]1CCC[C@H]1[NH3+] 218872791 167385416 /nfs/dbraw/zinc/38/54/16/167385416.db2.gz POQYCEQAWZABRK-ZJUUUORDSA-N 1 0 186.299 0.882 40 0 ACABRO CCOCCC[NH2+][C@H]1CCC[C@@H]1[NH3+] 218872672 167385578 /nfs/dbraw/zinc/38/55/78/167385578.db2.gz POQYCEQAWZABRK-UWVGGRQHSA-N 1 0 186.299 0.882 40 0 ACABRO CCOCCC[NH2+]Cc1cnn(C)c1 20075204 167386316 /nfs/dbraw/zinc/38/63/16/167386316.db2.gz WVAZJKQFGPTXHY-UHFFFAOYSA-N 1 0 197.282 0.936 40 0 ACABRO CCOCCC[NH2+]Cc1ccn(C)n1 112337195 167386493 /nfs/dbraw/zinc/38/64/93/167386493.db2.gz OXICCSSNIVGODJ-UHFFFAOYSA-N 1 0 197.282 0.936 40 0 ACABRO CCOCCCNC(=O)CCC[NH3+] 19517061 167386999 /nfs/dbraw/zinc/38/69/99/167386999.db2.gz GTWJQHPFPFZNLG-UHFFFAOYSA-N 1 0 188.271 0.268 40 0 ACABRO CCOCC[NH2+]C[C@@H]1CCCO1 35098190 167388032 /nfs/dbraw/zinc/38/80/32/167388032.db2.gz TVGTUMOAHFBJRS-VIFPVBQESA-N 1 0 173.256 0.792 40 0 ACABRO CCOCCN1CCC[NH2+]CC1 36946352 167388093 /nfs/dbraw/zinc/38/80/93/167388093.db2.gz OJAIXSSHAFZQKW-UHFFFAOYSA-N 1 0 172.272 0.318 40 0 ACABRO CCOCC[N@@H+]1C[C@H](O)C[C@@H]1CC 217874389 167388238 /nfs/dbraw/zinc/38/82/38/167388238.db2.gz UXUVCNCRYXXUFM-VHSXEESVSA-N 1 0 187.283 0.868 40 0 ACABRO CCOCC[NH2+]C[C@H]1CCCO1 35098192 167388280 /nfs/dbraw/zinc/38/82/80/167388280.db2.gz TVGTUMOAHFBJRS-SECBINFHSA-N 1 0 173.256 0.792 40 0 ACABRO CCOCC[N@@H+]1C[C@@H](O)C[C@@H]1CC 217874299 167388850 /nfs/dbraw/zinc/38/88/50/167388850.db2.gz UXUVCNCRYXXUFM-UWVGGRQHSA-N 1 0 187.283 0.868 40 0 ACABRO CCOCC[N@@H+]1C[C@@H](O)C[C@H]1CC 242687858 167389348 /nfs/dbraw/zinc/38/93/48/167389348.db2.gz UXUVCNCRYXXUFM-ZJUUUORDSA-N 1 0 187.283 0.868 40 0 ACABRO CCOCC[N@@H+]1C[C@H](O)C[C@H]1CC 242687856 167389493 /nfs/dbraw/zinc/38/94/93/167389493.db2.gz UXUVCNCRYXXUFM-NXEZZACHSA-N 1 0 187.283 0.868 40 0 ACABRO CCOCC[N@@H+]1C[C@H](O)C[C@@H]1C 217872074 167389536 /nfs/dbraw/zinc/38/95/36/167389536.db2.gz DAFHFLFCRGMSHN-DTWKUNHWSA-N 1 0 173.256 0.478 40 0 ACABRO CCOCC[N@@H+]1C[C@@H](O)C[C@@H]1C 217872011 167389870 /nfs/dbraw/zinc/38/98/70/167389870.db2.gz DAFHFLFCRGMSHN-IUCAKERBSA-N 1 0 173.256 0.478 40 0 ACABRO CCOCC[N@@H+]1C[C@H](O)C[C@H]1C 242463410 167389877 /nfs/dbraw/zinc/38/98/77/167389877.db2.gz DAFHFLFCRGMSHN-RKDXNWHRSA-N 1 0 173.256 0.478 40 0 ACABRO CCOCC[NH2+]C1CCN(C)CC1 35098333 167390134 /nfs/dbraw/zinc/39/01/34/167390134.db2.gz RSWIPGPHRNESQA-UHFFFAOYSA-N 1 0 186.299 0.707 40 0 ACABRO CCOCC[N@@H+]1C[C@@H](O)C[C@H]1C 242463408 167390269 /nfs/dbraw/zinc/39/02/69/167390269.db2.gz DAFHFLFCRGMSHN-BDAKNGLRSA-N 1 0 173.256 0.478 40 0 ACABRO CCOCC[NH2+]Cc1cncnc1 54767281 167390351 /nfs/dbraw/zinc/39/03/51/167390351.db2.gz ALYAKCZXWQXLEK-UHFFFAOYSA-N 1 0 181.239 0.603 40 0 ACABRO CCOCC[NH2+][C@@H](C)CC(=O)OC 36229379 167390375 /nfs/dbraw/zinc/39/03/75/167390375.db2.gz KFBXAKOPXKWDEK-QMMMGPOBSA-N 1 0 189.255 0.564 40 0 ACABRO CCOCC[NH2+]Cc1ncc[nH]1 49714871 167390466 /nfs/dbraw/zinc/39/04/66/167390466.db2.gz PTXMAQAUAHSBQS-UHFFFAOYSA-N 1 0 169.228 0.536 40 0 ACABRO CCOCC[NH2+]CCC(=O)OCC 36229502 167390556 /nfs/dbraw/zinc/39/05/56/167390556.db2.gz RVNICXKFFGYSEB-UHFFFAOYSA-N 1 0 189.255 0.566 40 0 ACABRO CCOCC[NH2+][C@H](C)CC(=O)OC 36229382 167390991 /nfs/dbraw/zinc/39/09/91/167390991.db2.gz KFBXAKOPXKWDEK-MRVPVSSYSA-N 1 0 189.255 0.564 40 0 ACABRO CCOCCO[C@H]1C[NH2+][C@H](C)C1 217861135 167391618 /nfs/dbraw/zinc/39/16/18/167391618.db2.gz OBIYSXGGBHDCAU-RKDXNWHRSA-N 1 0 173.256 0.790 40 0 ACABRO CCOCCNc1ncccc1C[NH3+] 217525234 167391653 /nfs/dbraw/zinc/39/16/53/167391653.db2.gz REGPZAAUDKXMMW-UHFFFAOYSA-N 1 0 195.266 0.989 40 0 ACABRO CCOCCO[C@@H]1C[NH2+][C@@H](C)C1 217860819 167391850 /nfs/dbraw/zinc/39/18/50/167391850.db2.gz OBIYSXGGBHDCAU-IUCAKERBSA-N 1 0 173.256 0.790 40 0 ACABRO CCOCCO[C@@H]1C[NH2+][C@H](C)C1 217861031 167392337 /nfs/dbraw/zinc/39/23/37/167392337.db2.gz OBIYSXGGBHDCAU-BDAKNGLRSA-N 1 0 173.256 0.790 40 0 ACABRO CCOCCO[C@H]1C[NH2+][C@@H](C)C1 217860915 167392635 /nfs/dbraw/zinc/39/26/35/167392635.db2.gz OBIYSXGGBHDCAU-DTWKUNHWSA-N 1 0 173.256 0.790 40 0 ACABRO CCOCCOCCC[NH3+] 2563313 167392996 /nfs/dbraw/zinc/39/29/96/167392996.db2.gz MNEXQJIOTUAEPH-UHFFFAOYSA-N 1 0 147.218 0.388 40 0 ACABRO CCOCCSC(N)=[NH2+] 4650241 167395444 /nfs/dbraw/zinc/39/54/44/167395444.db2.gz BVMDUHIOGWXDKS-UHFFFAOYSA-N 1 0 148.231 0.650 40 0 ACABRO CCOC[C@H]1[NH2+]CCc2ncn(C)c21 96260275 167396356 /nfs/dbraw/zinc/39/63/56/167396356.db2.gz GTGOKKIVYSGBCS-SECBINFHSA-N 1 0 195.266 0.643 40 0 ACABRO CCOC[C@H]1C[NH2+]Cc2cnn(C)c21 306128465 167396489 /nfs/dbraw/zinc/39/64/89/167396489.db2.gz HAXQGLSYMBBMOO-SECBINFHSA-N 1 0 195.266 0.643 40 0 ACABRO CCOC[C@@H]1C[NH2+]Cc2ccnn2C1 103948434 167396634 /nfs/dbraw/zinc/39/66/34/167396634.db2.gz DFIMHBLRQYIAIF-SECBINFHSA-N 1 0 195.266 0.639 40 0 ACABRO CCOC[C@H]1C[NH2+]Cc2ccnn2C1 103948437 167396728 /nfs/dbraw/zinc/39/67/28/167396728.db2.gz DFIMHBLRQYIAIF-VIFPVBQESA-N 1 0 195.266 0.639 40 0 ACABRO CCOC[C@@H](CN(CC)CC)[NH2+]C 22871039 167397068 /nfs/dbraw/zinc/39/70/68/167397068.db2.gz MSECGHNZLBOEAN-SNVBAGLBSA-N 1 0 188.315 0.953 40 0 ACABRO CCOC[C@H]1C[NH2+]Cc2ncn(C)c21 306129180 167397175 /nfs/dbraw/zinc/39/71/75/167397175.db2.gz HWQWXGQHIKMNGD-MRVPVSSYSA-N 1 0 195.266 0.643 40 0 ACABRO CCOC[C@@H]1C[NH2+]Cc2cn(C)nc21 306130980 167397611 /nfs/dbraw/zinc/39/76/11/167397611.db2.gz JTZBCZKARYAFJM-VIFPVBQESA-N 1 0 195.266 0.643 40 0 ACABRO CCOC[C@@H]1C[NH2+]Cc2cnn(C)c21 306128466 167397627 /nfs/dbraw/zinc/39/76/27/167397627.db2.gz HAXQGLSYMBBMOO-VIFPVBQESA-N 1 0 195.266 0.643 40 0 ACABRO CCOC[C@@H]1C[NH2+]Cc2c1cnn2C 306141887 167397695 /nfs/dbraw/zinc/39/76/95/167397695.db2.gz WJBKXSMNPOQHKH-QMMMGPOBSA-N 1 0 195.266 0.643 40 0 ACABRO CCOC[C@H](CN(CC)CC)[NH2+]C 19365972 167397924 /nfs/dbraw/zinc/39/79/24/167397924.db2.gz MSECGHNZLBOEAN-JTQLQIEISA-N 1 0 188.315 0.953 40 0 ACABRO CCOC[C@H]1C[NH2+]Cc2cn(C)nc21 306130979 167397928 /nfs/dbraw/zinc/39/79/28/167397928.db2.gz JTZBCZKARYAFJM-SECBINFHSA-N 1 0 195.266 0.643 40 0 ACABRO CCOC[C@@H]1C[NH2+]Cc2ncn(C)c21 306129181 167398054 /nfs/dbraw/zinc/39/80/54/167398054.db2.gz HWQWXGQHIKMNGD-QMMMGPOBSA-N 1 0 195.266 0.643 40 0 ACABRO CCOC[C@@H]1[NH2+]CCc2ncn(C)c21 96260276 167398073 /nfs/dbraw/zinc/39/80/73/167398073.db2.gz GTGOKKIVYSGBCS-VIFPVBQESA-N 1 0 195.266 0.643 40 0 ACABRO CCOCc1ncn2c1C[NH2+]CCC2 306126952 167398846 /nfs/dbraw/zinc/39/88/46/167398846.db2.gz FJWIWEMOTQHPNK-UHFFFAOYSA-N 1 0 195.266 0.913 40 0 ACABRO CCOCc1nc([C@H](C)[NH3+])no1 41052336 167399564 /nfs/dbraw/zinc/39/95/64/167399564.db2.gz KZAGKWCOPBZRSG-YFKPBYRVSA-N 1 0 171.200 0.626 40 0 in-vitro ACABRO CCO[C@@H]1CO[C@]2(CCC[NH2+]C2)C1 96223530 167404228 /nfs/dbraw/zinc/40/42/28/167404228.db2.gz GHZKZEAEMVCGMR-VHSXEESVSA-N 1 0 185.267 0.934 40 0 ACABRO CCO[C@@H]1COCC[C@@H]1[NH3+] 36305621 167404597 /nfs/dbraw/zinc/40/45/97/167404597.db2.gz BRHMISIZVJYWHH-NKWVEPMBSA-N 1 0 145.202 0.139 40 0 ACABRO CCO[C@@H]1CO[C@@]2(CCC[NH2+]C2)C1 96223534 167405207 /nfs/dbraw/zinc/40/52/07/167405207.db2.gz GHZKZEAEMVCGMR-UWVGGRQHSA-N 1 0 185.267 0.934 40 0 ACABRO CCO[C@@H]1C[NH2+][C@H](C)C1 217849361 167405231 /nfs/dbraw/zinc/40/52/31/167405231.db2.gz QLDIHBWXCOPNQV-RQJHMYQMSA-N 1 0 129.203 0.773 40 0 ACABRO CCO[C@H]1CCC[C@@H]1[NH3+] 23071760 167407398 /nfs/dbraw/zinc/40/73/98/167407398.db2.gz ZCWPDNKNXPVPDM-BQBZGAKWSA-N 1 0 129.203 0.903 40 0 ACABRO CCO[C@H]1CCC[C@H]1[NH3+] 23071762 167407529 /nfs/dbraw/zinc/40/75/29/167407529.db2.gz ZCWPDNKNXPVPDM-RQJHMYQMSA-N 1 0 129.203 0.903 40 0 ACABRO CCO[C@H]1COCC[C@H]1[NH3+] 36305628 167408865 /nfs/dbraw/zinc/40/88/65/167408865.db2.gz BRHMISIZVJYWHH-RQJHMYQMSA-N 1 0 145.202 0.139 40 0 ACABRO CCO[C@H]1C[NH2+][C@@H](C)C1 217849279 167409566 /nfs/dbraw/zinc/40/95/66/167409566.db2.gz QLDIHBWXCOPNQV-NKWVEPMBSA-N 1 0 129.203 0.773 40 0 ACABRO CCS(=O)(=O)CC1(C[NH3+])CC1 96532024 167432645 /nfs/dbraw/zinc/43/26/45/167432645.db2.gz SCTHLYRTLBVADD-UHFFFAOYSA-N 1 0 177.269 0.160 40 0 ACABRO CCS(=O)(=O)[C@H](C)[C@@H]([NH3+])C1CC1 96524858 167433730 /nfs/dbraw/zinc/43/37/30/167433730.db2.gz GSHQCQRMKTXRHS-HTRCEHHLSA-N 1 0 191.296 0.547 40 0 ACABRO CC[C@@H](C)C[C@@H]([NH3+])O 1716671 167459314 /nfs/dbraw/zinc/45/93/14/167459314.db2.gz UKDUMSWGZZRCNQ-RITPCOANSA-N 1 0 117.192 0.700 40 0 ACABRO CC[C@@H](C)[NH2+]CCN 19370458 167471683 /nfs/dbraw/zinc/47/16/83/167471683.db2.gz WXBCLRGRESBFRV-ZCFIWIBFSA-N 1 0 116.208 0.333 40 0 ACABRO CC[C@@H](C)[NH2+]Cc1cnc(N)nc1 62717372 167476744 /nfs/dbraw/zinc/47/67/44/167476744.db2.gz LWSKVTGTHMBWMA-SSDOTTSWSA-N 1 0 180.255 0.947 40 0 ACABRO CC[C@@H](CO)[NH2+]CC1CCOCC1 52172065 167514239 /nfs/dbraw/zinc/51/42/39/167514239.db2.gz YDBCWNHJJGOSPS-JTQLQIEISA-N 1 0 187.283 0.774 40 0 ACABRO CC[C@@H]([NH3+])CC(C)=O 44399642 167518414 /nfs/dbraw/zinc/51/84/14/167518414.db2.gz ILEFQUBFUCVUHM-ZCFIWIBFSA-N 1 0 115.176 0.703 40 0 ACABRO CC[C@@H]([NH3+])[C@@H](O)C(F)F 53648396 167526261 /nfs/dbraw/zinc/52/62/61/167526261.db2.gz ARXJBEMSIHEXAD-QWWZWVQMSA-N 1 0 139.145 0.350 40 0 ACABRO CC[C@@H](O)[C@@H]([NH3+])C(C)C 72208937 167539809 /nfs/dbraw/zinc/53/98/09/167539809.db2.gz NCVQJHWZYWTJHX-RQJHMYQMSA-N 1 0 131.219 0.741 40 0 ACABRO CC[C@@H](O)[C@@H]1CCC[NH2+]1 33961370 167539849 /nfs/dbraw/zinc/53/98/49/167539849.db2.gz LFTVAAQLOUXONP-NKWVEPMBSA-N 1 0 129.203 0.509 40 0 ACABRO CC[C@@H](O)[C@]1(C[NH3+])C[C@@H]1C 96527081 167540888 /nfs/dbraw/zinc/54/08/88/167540888.db2.gz HKGNIPPAWXNBOR-RNJXMRFFSA-N 1 0 143.230 0.742 40 0 ACABRO CC[C@@H](O[C@@H]1CCC[NH2+]C1)C(N)=O 61677799 167542378 /nfs/dbraw/zinc/54/23/78/167542378.db2.gz QYVSSNGUVWMBNT-HTQZYQBOSA-N 1 0 186.255 0.019 40 0 ACABRO CC[C@@H]1CC[C@@H](C(=O)OC)[NH2+]1 39115660 167554318 /nfs/dbraw/zinc/55/43/18/167554318.db2.gz JEUBHRNABRBLNZ-RQJHMYQMSA-N 1 0 157.213 0.690 40 0 ACABRO CC[C@@H]1C[NH2+]C[C@@H]1N(C)C 83232699 167560546 /nfs/dbraw/zinc/56/05/46/167560546.db2.gz ACGSCFHVYKRTEB-SFYZADRCSA-N 1 0 142.246 0.546 40 0 ACABRO CC[C@@H]1C[C@@H](OC)C[NH2+]1 149352407 167564201 /nfs/dbraw/zinc/56/42/01/167564201.db2.gz WMGQEVCVDFQTPL-RNFRBKRXSA-N 1 0 129.203 0.773 40 0 ACABRO CC[C@@H]1C[C@@H](O)C[N@@H+]1CCOC 217874496 167565017 /nfs/dbraw/zinc/56/50/17/167565017.db2.gz OVNTVNYSCJHULR-RKDXNWHRSA-N 1 0 173.256 0.478 40 0 ACABRO CC[C@@H]1C[C@@H](O)[C@@H](C)[NH2+]1 217869597 167566082 /nfs/dbraw/zinc/56/60/82/167566082.db2.gz WOZOZXZHTKYYGA-FSDSQADBSA-N 1 0 129.203 0.508 40 0 ACABRO CC[C@@]1(C)[NH2+]CCO1 5083103 167581573 /nfs/dbraw/zinc/58/15/73/167581573.db2.gz QNXSRVCJDFTLOI-LURJTMIESA-N 1 0 115.176 0.732 40 0 ACABRO CC[C@H](C)NC(=O)CCC[NH3+] 19516302 167609785 /nfs/dbraw/zinc/60/97/85/167609785.db2.gz LLSTVQRQTZRJHY-ZETCQYMHSA-N 1 0 158.245 0.640 40 0 ACABRO CC[C@H](C)[NH2+]C[C@@H](C)O 1716813 167616237 /nfs/dbraw/zinc/61/62/37/167616237.db2.gz XTYWGSDRLPZAQF-NKWVEPMBSA-N 1 0 131.219 0.755 40 0 ACABRO CC[C@H](C)[C@@H](CO)[NH2+]C 41050573 167626113 /nfs/dbraw/zinc/62/61/13/167626113.db2.gz HMABCSLFCWFJQF-NKWVEPMBSA-N 1 0 131.219 0.613 40 0 ACABRO CC[C@H](C)[C@@H]([NH3+])CC(N)=O 44250673 167626930 /nfs/dbraw/zinc/62/69/30/167626930.db2.gz FMNGIXMGSBLFJW-WDSKDSINSA-N 1 0 144.218 0.235 40 0 ACABRO CC[C@H](C)[C@@H]([NH2+]C)C(N)=O 41042060 167629339 /nfs/dbraw/zinc/62/93/39/167629339.db2.gz CAAAQGIZHMERNZ-NTSWFWBYSA-N 1 0 144.218 0.106 40 0 ACABRO CC[C@H](C)[C@H](C[NH3+])CO 72210239 167631585 /nfs/dbraw/zinc/63/15/85/167631585.db2.gz WBHVSOMGZMDOHJ-NKWVEPMBSA-N 1 0 131.219 0.600 40 0 ACABRO CC[C@H](C)[C@H]([NH3+])C(=O)NCCOC 11959271 167632308 /nfs/dbraw/zinc/63/23/08/167632308.db2.gz SGHHEAADMPCZKO-YUMQZZPRSA-N 1 0 188.271 0.122 40 0 ACABRO CC[C@H](CO)[NH2+]CC1CCOCC1 52172067 167646619 /nfs/dbraw/zinc/64/66/19/167646619.db2.gz YDBCWNHJJGOSPS-SNVBAGLBSA-N 1 0 187.283 0.774 40 0 ACABRO CC[C@H](O)[C@@]1(C[NH3+])C[C@H]1C 242498624 167671250 /nfs/dbraw/zinc/67/12/50/167671250.db2.gz HKGNIPPAWXNBOR-GJMOJQLCSA-N 1 0 143.230 0.742 40 0 ACABRO CC[C@H]([C@@H]([NH3+])C1CC1)S(C)(=O)=O 96524926 167673113 /nfs/dbraw/zinc/67/31/13/167673113.db2.gz DMIOCDDHDMUXTM-SFYZADRCSA-N 1 0 191.296 0.547 40 0 ACABRO CC[C@H]1C[NH2+]CC[C@@H]1O 26898702 167692360 /nfs/dbraw/zinc/69/23/60/167692360.db2.gz JZCKXAOPAHWWOR-BQBZGAKWSA-N 1 0 129.203 0.367 40 0 ACABRO CC[C@H]1C[C@@H](OCCOC)C[NH2+]1 217863522 167698194 /nfs/dbraw/zinc/69/81/94/167698194.db2.gz PSWNGXXHQDIKHI-DTWKUNHWSA-N 1 0 173.256 0.790 40 0 ACABRO CC[C@H]1[NH2+]CCC[C@]12CCC(=O)N2 306142452 167698474 /nfs/dbraw/zinc/69/84/74/167698474.db2.gz WZMNYJRQWLYQRL-SCZZXKLOSA-N 1 0 182.267 0.797 40 0 ACABRO CC[C@]1(C)CNC[C@H](C)[NH2+]1 96125870 167710034 /nfs/dbraw/zinc/71/00/34/167710034.db2.gz QWYAKSBEBDNWID-JGVFFNPUSA-N 1 0 142.246 0.736 40 0 ACABRO CCc1cc(CN2CC[NH2+]CC2)on1 22763281 167724932 /nfs/dbraw/zinc/72/49/32/167724932.db2.gz DEKSHZPEGLGNDP-UHFFFAOYSA-N 1 0 195.266 0.642 40 0 ACABRO CCc1nc(CN2CC[C@@H]([NH3+])C2)no1 50244003 167766214 /nfs/dbraw/zinc/76/62/14/167766214.db2.gz SNSGAUCKDXPUGZ-SSDOTTSWSA-N 1 0 196.254 0.165 40 0 ACABRO CCc1ncc(CC[NH3+])c(C)n1 84428219 167776530 /nfs/dbraw/zinc/77/65/30/167776530.db2.gz JZZWCRBYJDBHDS-UHFFFAOYSA-N 1 0 165.240 0.849 40 0 ACABRO CCc1nc2cccnc2n1CC[NH3+] 49454741 167776666 /nfs/dbraw/zinc/77/66/66/167776666.db2.gz WWGSSTMRJWZICQ-UHFFFAOYSA-N 1 0 190.250 0.952 40 0 ACABRO CCc1ncn([C@H]2CCC[NH2+]C2)n1 96511138 167781871 /nfs/dbraw/zinc/78/18/71/167781871.db2.gz BLELCNABTZNROZ-QMMMGPOBSA-N 1 0 180.255 0.765 40 0 ACABRO CCc1ncnc2c1CC[NH2+]CC2 104474600 167784543 /nfs/dbraw/zinc/78/45/43/167784543.db2.gz VYEMGDHWLFWKRO-UHFFFAOYSA-N 1 0 177.251 0.727 40 0 ACABRO CCc1nnc(CC[NH3+])o1 11585727 167787218 /nfs/dbraw/zinc/78/72/18/167787218.db2.gz WDOUWASQAAGCTE-UHFFFAOYSA-N 1 0 141.174 0.133 40 0 ACABRO CCc1nnc2n1C[C@@H](C[NH2+]C)CC2 72226599 167787724 /nfs/dbraw/zinc/78/77/24/167787724.db2.gz VXTWAJWDBOKEMM-MRVPVSSYSA-N 1 0 194.282 0.622 40 0 ACABRO CCc1noc(CSC(N)=[NH2+])n1 83589180 167790355 /nfs/dbraw/zinc/79/03/55/167790355.db2.gz MFXKTBALRSDRDM-UHFFFAOYSA-N 1 0 186.240 0.759 40 0 ACABRO CCn1cc(C[C@H](C)[NH3+])cn1 50542504 167799513 /nfs/dbraw/zinc/79/95/13/167799513.db2.gz SXZIRCIBSMJILX-ZETCQYMHSA-N 1 0 153.229 0.793 40 0 ACABRO CCn1cc(CCC[NH3+])cn1 44281805 167799936 /nfs/dbraw/zinc/79/99/36/167799936.db2.gz IMBKLFZGWYFDDF-UHFFFAOYSA-N 1 0 153.229 0.794 40 0 ACABRO CCn1cc(CO[C@H]2CC[NH2+]C2)cn1 51782685 167800506 /nfs/dbraw/zinc/80/05/06/167800506.db2.gz MNJYNSXTZKHBLJ-JTQLQIEISA-N 1 0 195.266 0.782 40 0 in-vitro ACABRO CCn1cc(CN2CC[C@H]([NH3+])C2)cn1 50541312 167801513 /nfs/dbraw/zinc/80/15/13/167801513.db2.gz DUQUKRBMJMTETR-JTQLQIEISA-N 1 0 194.282 0.436 40 0 ACABRO CCn1ccc(CC[NH3+])n1 72209716 167802290 /nfs/dbraw/zinc/80/22/90/167802290.db2.gz XIYRERTYEBKFHT-UHFFFAOYSA-N 1 0 139.202 0.404 40 0 ACABRO CCn1cc([C@H]2C[C@H]2[NH3+])cn1 96509249 167803009 /nfs/dbraw/zinc/80/30/09/167803009.db2.gz UPRHBEBDTSXHGQ-HTQZYQBOSA-N 1 0 151.213 0.718 40 0 ACABRO CCn1cc([C@H](C)OCC[NH3+])cn1 72219924 167803686 /nfs/dbraw/zinc/80/36/86/167803686.db2.gz ZHXIGQGTCCGSFG-QMMMGPOBSA-N 1 0 183.255 0.939 40 0 ACABRO CCn1cc([C@H]2C[C@@H]2[NH3+])cn1 96509247 167803955 /nfs/dbraw/zinc/80/39/55/167803955.db2.gz UPRHBEBDTSXHGQ-SFYZADRCSA-N 1 0 151.213 0.718 40 0 ACABRO CCn1ccc(CN2CC[NH2+]CC2)n1 22763309 167804045 /nfs/dbraw/zinc/80/40/45/167804045.db2.gz WWORCSRYHNDBSR-UHFFFAOYSA-N 1 0 194.282 0.308 40 0 ACABRO CCn1ccnc1CC[NH3+] 22861396 167804463 /nfs/dbraw/zinc/80/44/63/167804463.db2.gz RHIGILZYXAXBHR-UHFFFAOYSA-N 1 0 139.202 0.404 40 0 ACABRO CCn1cccc1CN1CC[NH2+]CC1 82637145 167804557 /nfs/dbraw/zinc/80/45/57/167804557.db2.gz CZQNGVMZLYOXKD-UHFFFAOYSA-N 1 0 193.294 0.913 40 0 ACABRO CCn1cc[nH+]c1NN 50607990 167806318 /nfs/dbraw/zinc/80/63/18/167806318.db2.gz FBFWIUBVTXQQCW-UHFFFAOYSA-N 1 0 126.163 0.189 40 0 ACABRO CCn1nc(C)cc1CC[NH3+] 39134154 167809246 /nfs/dbraw/zinc/80/92/46/167809246.db2.gz RFVGVUYAVQYQOR-UHFFFAOYSA-N 1 0 153.229 0.713 40 0 ACABRO CCn1nccc1[C@H](O)CC[NH3+] 96524383 167810917 /nfs/dbraw/zinc/81/09/17/167810917.db2.gz MPAUKMJHCQTCPM-MRVPVSSYSA-N 1 0 169.228 0.285 40 0 ACABRO CCn1nccc1[C@@H](O)CC[NH3+] 96524384 167811697 /nfs/dbraw/zinc/81/16/97/167811697.db2.gz MPAUKMJHCQTCPM-QMMMGPOBSA-N 1 0 169.228 0.285 40 0 ACABRO CN(C(=O)C(F)(F)F)C1(C)C[NH2+]C1 34061299 167813026 /nfs/dbraw/zinc/81/30/26/167813026.db2.gz JVYDVXCAZCTVMJ-UHFFFAOYSA-N 1 0 196.172 0.369 40 0 ACABRO CN(C(=O)C1CC1)[C@H]1CCC[NH2+]C1 37470153 167813903 /nfs/dbraw/zinc/81/39/03/167813903.db2.gz VWJUCCKIOUMWPX-VIFPVBQESA-N 1 0 182.267 0.607 40 0 ACABRO CN(C(=O)CC[NH3+])C(C)(C)C 41167481 167813910 /nfs/dbraw/zinc/81/39/10/167813910.db2.gz HXSGYNFFBSWCTQ-UHFFFAOYSA-N 1 0 158.245 0.592 40 0 ACABRO CN(C)C(=O)[C@]1(C)CCC[NH2+]C1 62852813 167826437 /nfs/dbraw/zinc/82/64/37/167826437.db2.gz POGWKMPRBSEYHD-SECBINFHSA-N 1 0 170.256 0.464 40 0 ACABRO CN(C)C(=O)c1ccc(NN)[nH+]c1 51093569 167828861 /nfs/dbraw/zinc/82/88/61/167828861.db2.gz SFEULLYKKKDIOP-UHFFFAOYSA-N 1 0 180.211 0.069 40 0 ACABRO CN(C)C1=NOC2(CC[NH2+]CC2)C1 96240285 167831170 /nfs/dbraw/zinc/83/11/70/167831170.db2.gz CUVZGSWHQONNRB-UHFFFAOYSA-N 1 0 183.255 0.404 40 0 ACABRO C[NH+](C)CCCC[C@@H]([NH3+])C(=O)[O-] 6451586 167831827 /nfs/dbraw/zinc/83/18/27/167831827.db2.gz XXEWFEBMSGLYBY-SSDOTTSWSA-N 1 0 174.244 0.130 40 0 endogenous,in-man ACABRO C[NH+](C)CCCNC(=O)C1CC1 6125811 167832533 /nfs/dbraw/zinc/83/25/33/167832533.db2.gz VHBXEZKAPVPLFW-UHFFFAOYSA-N 1 0 170.256 0.464 40 0 ACABRO C[NH+](C)CCCn1cccc(N)c1=O 95098129 167835000 /nfs/dbraw/zinc/83/50/00/167835000.db2.gz ZYRUDWDCGIMWBO-UHFFFAOYSA-N 1 0 195.266 0.382 40 0 ACABRO Cn1cnnc1SCC[NH+](C)C 5749031 167838862 /nfs/dbraw/zinc/83/88/62/167838862.db2.gz SJMOWXWVQADMLQ-UHFFFAOYSA-N 1 0 186.284 0.469 40 0 ACABRO C[NH+](C)CCn1cccc(C=O)c1=O 82387347 167840631 /nfs/dbraw/zinc/84/06/31/167840631.db2.gz NNPMHCDULOZDIZ-UHFFFAOYSA-N 1 0 194.234 0.222 40 0 ACABRO CN(C)[C@@H]1COC[C@H]1[NH2+]C1CC1 35567165 167850093 /nfs/dbraw/zinc/85/00/93/167850093.db2.gz ZMBZXMCZIGNVHA-RKDXNWHRSA-N 1 0 170.256 0.067 40 0 ACABRO C[NH+](C)[C@H]1C[C@H](O)C1 100560434 167851703 /nfs/dbraw/zinc/85/17/03/167851703.db2.gz ONAWMBIBGQABHD-OLQVQODUSA-N 1 0 115.176 0.071 40 0 ACABRO CN(CC[NH3+])CC(=O)c1ccc[nH]1 79436467 167877806 /nfs/dbraw/zinc/87/78/06/167877806.db2.gz AKFHZVJGGPFWBD-UHFFFAOYSA-N 1 0 181.239 0.088 40 0 ACABRO CN(CC[NH3+])Cc1ccncc1 37116429 167878986 /nfs/dbraw/zinc/87/89/86/167878986.db2.gz FGPKBRMTWRXQIA-UHFFFAOYSA-N 1 0 165.240 0.472 40 0 ACABRO CN(CCO)c1cc[nH+]cc1N 19763676 167881975 /nfs/dbraw/zinc/88/19/75/167881975.db2.gz SERRUTJHQPMHBQ-UHFFFAOYSA-N 1 0 167.212 0.092 40 0 ACABRO CN(C[C@@H](O)C[NH3+])c1ccccc1 1707118 167882288 /nfs/dbraw/zinc/88/22/88/167882288.db2.gz HAJBMSKVWATVDJ-JTQLQIEISA-N 1 0 180.251 0.442 40 0 ACABRO CN(Cc1ccco1)C(=O)C[NH3+] 35122320 167889691 /nfs/dbraw/zinc/88/96/91/167889691.db2.gz SXJHIERKLJXLOP-UHFFFAOYSA-N 1 0 168.196 0.197 40 0 ACABRO CN(c1cnccn1)[C@@H]1CC[NH2+]C1 70897477 167893407 /nfs/dbraw/zinc/89/34/07/167893407.db2.gz DFOVLSUKTIEMFO-MRVPVSSYSA-N 1 0 178.239 0.275 40 0 ACABRO CN1CCC[C@@]2(CCC[NH2+]2)C1 82406928 167908248 /nfs/dbraw/zinc/90/82/48/167908248.db2.gz FMORDJRXKBENEP-VIFPVBQESA-N 1 0 154.257 0.834 40 0 ACABRO CN1CCC[C@@]2(CC[NH2+]2)C1 83255016 167909016 /nfs/dbraw/zinc/90/90/16/167909016.db2.gz SHBFGCUTOICZDR-MRVPVSSYSA-N 1 0 140.230 0.444 40 0 ACABRO CN1CCC[C@]2(CCC[NH2+]2)C1 82406927 167913112 /nfs/dbraw/zinc/91/31/12/167913112.db2.gz FMORDJRXKBENEP-SECBINFHSA-N 1 0 154.257 0.834 40 0 ACABRO CN1CC[C@@H]([NH2+][C@@H]2CCSC2)C1 42543903 167927071 /nfs/dbraw/zinc/92/70/71/167927071.db2.gz LBIXELSFLKJYNG-RKDXNWHRSA-N 1 0 186.324 0.786 40 0 ACABRO CN1CC[C@]12CC[NH2+]C2 95936731 167934732 /nfs/dbraw/zinc/93/47/32/167934732.db2.gz GFANVZVARJDUIM-ZETCQYMHSA-N 1 0 126.203 0.054 40 0 ACABRO CN1CC[C@]2(CC[NH2+]2)C1 83255008 167934848 /nfs/dbraw/zinc/93/48/48/167934848.db2.gz SLWQLQJAJSUMNW-SSDOTTSWSA-N 1 0 126.203 0.054 40 0 ACABRO CN1CC[C@H]2[NH2+]CCC[C@@H]21 25877086 167935183 /nfs/dbraw/zinc/93/51/83/167935183.db2.gz GESUDRQFGPKYSI-SFYZADRCSA-N 1 0 140.230 0.443 40 0 ACABRO CN1CC[C@]2(CCC[NH2+]2)C1 82410153 167935542 /nfs/dbraw/zinc/93/55/42/167935542.db2.gz VPEKVGLYMNBOLA-MRVPVSSYSA-N 1 0 140.230 0.444 40 0 ACABRO CN1C[C@@]2(CCCC[NH2+]2)CC1=O 258581743 167941741 /nfs/dbraw/zinc/94/17/41/167941741.db2.gz SMEDQQBBVYKYKS-SECBINFHSA-N 1 0 168.240 0.361 40 0 ACABRO C[NH+]1C[C@H]2CC(=O)C[C@@H]2C1 83267591 167942004 /nfs/dbraw/zinc/94/20/04/167942004.db2.gz HKVSBWUHJDYRGQ-RNFRBKRXSA-N 1 0 139.198 0.527 40 0 ACABRO C[N@@H+]1C[C@H]2[C@@H]3CC[C@@H](O3)[C@H]2C1 3096644 167943690 /nfs/dbraw/zinc/94/36/90/167943690.db2.gz STWMHVVDPXYBBX-OJOKCITNSA-N 1 0 153.225 0.725 40 0 ACABRO C[N@@H+]1[C@H]2CCC[C@@H]1[C@H](O)C2 39078863 167946701 /nfs/dbraw/zinc/94/67/01/167946701.db2.gz PZPVPVJLCPBGRW-XLPZGREQSA-N 1 0 141.214 0.604 40 0 ACABRO CNC(=O)CC[C@@H]1CCC[NH2+]1 72208132 167950681 /nfs/dbraw/zinc/95/06/81/167950681.db2.gz VWZFSSRUHKDCLC-ZETCQYMHSA-N 1 0 156.229 0.265 40 0 ACABRO CNC(=O)CCC1CC[NH2+]CC1 50931259 167951628 /nfs/dbraw/zinc/95/16/28/167951628.db2.gz SATZAZDMXKOQJV-UHFFFAOYSA-N 1 0 170.256 0.512 40 0 ACABRO CNC(=O)C[C@@H](C)C1CC[NH2+]CC1 72208253 167957623 /nfs/dbraw/zinc/95/76/23/167957623.db2.gz VMYFLQSVLAJKJP-MRVPVSSYSA-N 1 0 184.283 0.758 40 0 ACABRO CNC(=O)C[C@H](C)[C@H]1CCCC[NH2+]1 72208214 167957637 /nfs/dbraw/zinc/95/76/37/167957637.db2.gz LFUUZWSVQOMCLZ-DTWKUNHWSA-N 1 0 184.283 0.901 40 0 ACABRO CNC(=O)C[C@H](C)C1CC[NH2+]CC1 72208252 167958253 /nfs/dbraw/zinc/95/82/53/167958253.db2.gz VMYFLQSVLAJKJP-QMMMGPOBSA-N 1 0 184.283 0.758 40 0 ACABRO CNC(=O)C[C@H](C)[C@@H]1CCCC[NH2+]1 72208212 167958655 /nfs/dbraw/zinc/95/86/55/167958655.db2.gz LFUUZWSVQOMCLZ-IUCAKERBSA-N 1 0 184.283 0.901 40 0 ACABRO CNC(=O)C[C@H](C[NH3+])c1ccccc1 57488638 167959446 /nfs/dbraw/zinc/95/94/46/167959446.db2.gz LAEIWQDJCUVCLJ-SNVBAGLBSA-N 1 0 192.262 0.865 40 0 ACABRO CNC(=O)N1CC[C@@]12CCC[NH2+]C2 96078033 167963258 /nfs/dbraw/zinc/96/32/58/167963258.db2.gz DCCNOVUISKSSBI-SECBINFHSA-N 1 0 183.255 0.154 40 0 ACABRO CNC(=O)[C@@H]1CCC[N@H+](C)C1 39140738 167969733 /nfs/dbraw/zinc/96/97/33/167969733.db2.gz RSKNMFIKJMDLHO-SSDOTTSWSA-N 1 0 156.229 0.074 40 0 ACABRO CNC(=O)[C@@H]1CCC2(CC[NH2+]CC2)C1 96227831 167969849 /nfs/dbraw/zinc/96/98/49/167969849.db2.gz JFJWXHACSNBKLA-SECBINFHSA-N 1 0 196.294 0.902 40 0 ACABRO CNC(=O)[C@H](C)[C@@H]1CCCC[NH2+]1 217523092 167972251 /nfs/dbraw/zinc/97/22/51/167972251.db2.gz SHJGXZUOGADFJM-SFYZADRCSA-N 1 0 170.256 0.511 40 0 ACABRO CNC(=O)[C@H]1CCC[C@H]([NH3+])C1 19408179 167974523 /nfs/dbraw/zinc/97/45/23/167974523.db2.gz HUKSSOUCHOYHIQ-BQBZGAKWSA-N 1 0 156.229 0.250 40 0 ACABRO CNC(=O)c1conc1[C@H]1CCC[NH2+]1 72208421 167976930 /nfs/dbraw/zinc/97/69/30/167976930.db2.gz XZSOWVOEVZLYNR-SSDOTTSWSA-N 1 0 195.222 0.459 40 0 ACABRO C[NH2+]CC1CCN(C(C)=O)CC1 63159433 167989690 /nfs/dbraw/zinc/98/96/90/167989690.db2.gz RGJYOABHJQLZFV-UHFFFAOYSA-N 1 0 170.256 0.464 40 0 ACABRO C[NH2+]CCCNC(=O)C1CCC1 36279615 167994209 /nfs/dbraw/zinc/99/42/09/167994209.db2.gz GPXJHCCTEQKWCG-UHFFFAOYSA-N 1 0 170.256 0.512 40 0 in-vitro ACABRO C[NH2+]CCN1CCO[C@@H](C(C)C)C1 72220372 167995777 /nfs/dbraw/zinc/99/57/77/167995777.db2.gz OBDFHTRYOOKRBU-SNVBAGLBSA-N 1 0 186.299 0.563 40 0 ACABRO C[NH2+]CCSc1nncn1C 42408862 167999691 /nfs/dbraw/zinc/99/96/91/167999691.db2.gz ULEIJIOZNQKEBD-UHFFFAOYSA-N 1 0 172.257 0.127 40 0 ACABRO C[NH2+]CCSc1nccn1C 42226617 168000083 /nfs/dbraw/zinc/00/00/83/168000083.db2.gz LGVOWWRVRCQBGW-UHFFFAOYSA-N 1 0 171.269 0.732 40 0 ACABRO C[NH2+]CCSc1ncccn1 42408941 168000729 /nfs/dbraw/zinc/00/07/29/168000729.db2.gz AFXOMXWTJFRWSL-UHFFFAOYSA-N 1 0 169.253 0.788 40 0 ACABRO C[NH2+]CCc1ccccc1CO 26893234 168001752 /nfs/dbraw/zinc/00/17/52/168001752.db2.gz PKIHBCOFLAIJPR-UHFFFAOYSA-N 1 0 165.236 0.941 40 0 ACABRO C[NH2+]C[C@@H](C)N(C)C 95079705 168003326 /nfs/dbraw/zinc/00/33/26/168003326.db2.gz SOIRNMUAUJFUMN-ZCFIWIBFSA-N 1 0 116.208 0.156 40 0 ACABRO C[NH2+]CCn1cccc1 54244933 168003729 /nfs/dbraw/zinc/00/37/29/168003729.db2.gz UGOZVQRJDQYTKT-UHFFFAOYSA-N 1 0 124.187 0.708 40 0 ACABRO C[NH2+]CCn1cc(C)cn1 21953189 168003952 /nfs/dbraw/zinc/00/39/52/168003952.db2.gz SKEYOVWQNNDJMI-UHFFFAOYSA-N 1 0 139.202 0.411 40 0 ACABRO C[NH2+]C[C@@H]1CC(C)=NO1 35655720 168006497 /nfs/dbraw/zinc/00/64/97/168006497.db2.gz AVJFZKUQSAFBHU-LURJTMIESA-N 1 0 128.175 0.371 40 0 ACABRO C[NH2+]C[C@@H]1CCCCN1C(C)=O 63167542 168006503 /nfs/dbraw/zinc/00/65/03/168006503.db2.gz VIEDQCMFWUSGAQ-VIFPVBQESA-N 1 0 170.256 0.607 40 0 ACABRO C[NH2+]C[C@@H]1CCCN1C(C)=O 79437318 168006677 /nfs/dbraw/zinc/00/66/77/168006677.db2.gz WRQOURKKKAIAPX-QMMMGPOBSA-N 1 0 156.229 0.217 40 0 ACABRO C[NH2+]C[C@@H](O)c1cccnc1 32005699 168007008 /nfs/dbraw/zinc/00/70/08/168007008.db2.gz ZMNPYUZBXUXOLC-MRVPVSSYSA-N 1 0 152.197 0.334 40 0 ACABRO C[NH2+]C[C@@H](O)c1ccccn1 32005693 168008099 /nfs/dbraw/zinc/00/80/99/168008099.db2.gz USOSIWSZNNWAQV-MRVPVSSYSA-N 1 0 152.197 0.334 40 0 ACABRO C[NH2+]C[C@@H]1CCCN(C(C)=O)C1 40595667 168008416 /nfs/dbraw/zinc/00/84/16/168008416.db2.gz LSJBVUPDMVAYCF-VIFPVBQESA-N 1 0 170.256 0.464 40 0 ACABRO C[NH2+]C[C@@]1(C)CC(C)=NO1 35655728 168008525 /nfs/dbraw/zinc/00/85/25/168008525.db2.gz SXADLYVTZGCFBZ-SSDOTTSWSA-N 1 0 142.202 0.761 40 0 ACABRO C[NH2+]C[C@@H]1C[C@H]1c1cnn(C)c1 54588972 168008636 /nfs/dbraw/zinc/00/86/36/168008636.db2.gz SXSPLKOBKLARME-IONNQARKSA-N 1 0 165.240 0.743 40 0 ACABRO C[NH2+]C[C@@H]1[C@H]2CCO[C@@H]12 110748622 168008672 /nfs/dbraw/zinc/00/86/72/168008672.db2.gz ADJGNVSEIUBFEB-FSDSQADBSA-N 1 0 127.187 0.241 40 0 ACABRO C[NH2+]C[C@@H]1CCc2nncn2C1 72226594 168008867 /nfs/dbraw/zinc/00/88/67/168008867.db2.gz QAUMDABBIWOFNV-ZETCQYMHSA-N 1 0 166.228 0.060 40 0 ACABRO C[NH2+]C[C@@H]1C[C@@]1(C)COC 54589185 168009636 /nfs/dbraw/zinc/00/96/36/168009636.db2.gz LQNCBZXWMTYXBX-YUMQZZPRSA-N 1 0 143.230 0.878 40 0 ACABRO C[NH2+]C[C@@]12C=C[C@@H](C[C@@H](O)C1)O2 3851605 168009801 /nfs/dbraw/zinc/00/98/01/168009801.db2.gz ZBJWBKMYJBMAQK-HRDYMLBCSA-N 1 0 169.224 0.054 40 0 ACABRO C[NH2+]C[C@@H]1CCc2nnc(C)n2C1 72226596 168009933 /nfs/dbraw/zinc/00/99/33/168009933.db2.gz SKQAMGAKYGBWIW-QMMMGPOBSA-N 1 0 180.255 0.368 40 0 ACABRO C[NH2+]C[C@@H]1C[C@@H]1c1cnn(C)c1 54588968 168010011 /nfs/dbraw/zinc/01/00/11/168010011.db2.gz SXSPLKOBKLARME-CBAPKCEASA-N 1 0 165.240 0.743 40 0 ACABRO C[NH2+]C[C@@H]1C[C@]1(C)COC 54589184 168010027 /nfs/dbraw/zinc/01/00/27/168010027.db2.gz LQNCBZXWMTYXBX-JGVFFNPUSA-N 1 0 143.230 0.878 40 0 ACABRO C[NH2+]C[C@@]12C=C[C@@H](C[C@H](O)C1)O2 3851607 168010109 /nfs/dbraw/zinc/01/01/09/168010109.db2.gz ZBJWBKMYJBMAQK-XHNCKOQMSA-N 1 0 169.224 0.054 40 0 ACABRO C[NH2+]C[C@H]1CC(C)=NO1 35655721 168012083 /nfs/dbraw/zinc/01/20/83/168012083.db2.gz AVJFZKUQSAFBHU-ZCFIWIBFSA-N 1 0 128.175 0.371 40 0 ACABRO C[NH2+]C[C@H](O)c1cccnc1 32005701 168012495 /nfs/dbraw/zinc/01/24/95/168012495.db2.gz ZMNPYUZBXUXOLC-QMMMGPOBSA-N 1 0 152.197 0.334 40 0 ACABRO C[NH2+]C[C@H]1CCCN1C(C)=O 79437316 168012519 /nfs/dbraw/zinc/01/25/19/168012519.db2.gz WRQOURKKKAIAPX-MRVPVSSYSA-N 1 0 156.229 0.217 40 0 ACABRO C[NH2+]C[C@H](O)c1ccccn1 32005696 168012649 /nfs/dbraw/zinc/01/26/49/168012649.db2.gz USOSIWSZNNWAQV-QMMMGPOBSA-N 1 0 152.197 0.334 40 0 ACABRO C[NH2+]C[C@H]1CCCCN1C(C)=O 63167541 168012982 /nfs/dbraw/zinc/01/29/82/168012982.db2.gz VIEDQCMFWUSGAQ-SECBINFHSA-N 1 0 170.256 0.607 40 0 ACABRO C[NH2+]C[C@H]1CCCN(C(C)=O)C1 40595664 168013372 /nfs/dbraw/zinc/01/33/72/168013372.db2.gz LSJBVUPDMVAYCF-SECBINFHSA-N 1 0 170.256 0.464 40 0 ACABRO C[NH2+]C[C@H]1C[C@@H]1c1cnn(C)c1 54588970 168013716 /nfs/dbraw/zinc/01/37/16/168013716.db2.gz SXSPLKOBKLARME-APPZFPTMSA-N 1 0 165.240 0.743 40 0 ACABRO C[NH2+]C[C@H]1[C@H]2CCO[C@H]21 110748619 168013809 /nfs/dbraw/zinc/01/38/09/168013809.db2.gz ADJGNVSEIUBFEB-DSYKOEDSSA-N 1 0 127.187 0.241 40 0 ACABRO C[NH2+]C[C@]1(C)CC(C)=NO1 35655729 168013835 /nfs/dbraw/zinc/01/38/35/168013835.db2.gz SXADLYVTZGCFBZ-ZETCQYMHSA-N 1 0 142.202 0.761 40 0 ACABRO C[NH2+]C[C@]12C=C[C@H](C[C@H](O)C1)O2 3851609 168013904 /nfs/dbraw/zinc/01/39/04/168013904.db2.gz ZBJWBKMYJBMAQK-YIZRAAEISA-N 1 0 169.224 0.054 40 0 ACABRO C[NH2+]C[C@]12C=C[C@](C)(C[C@@H](O)C1)O2 3851613 168014045 /nfs/dbraw/zinc/01/40/45/168014045.db2.gz GYFKEMWJNPKAJW-BBBLOLIVSA-N 1 0 183.251 0.444 40 0 ACABRO C[NH2+]C[C@H]1C[C@]1(C)COC 54589180 168014105 /nfs/dbraw/zinc/01/41/05/168014105.db2.gz LQNCBZXWMTYXBX-HTQZYQBOSA-N 1 0 143.230 0.878 40 0 ACABRO C[NH2+]C[C@H]1C[C@@]1(C)COC 54589182 168014481 /nfs/dbraw/zinc/01/44/81/168014481.db2.gz LQNCBZXWMTYXBX-SFYZADRCSA-N 1 0 143.230 0.878 40 0 ACABRO C[NH2+]C[C@H]1CCc2nnc(C)n2C1 72226597 168014489 /nfs/dbraw/zinc/01/44/89/168014489.db2.gz SKQAMGAKYGBWIW-MRVPVSSYSA-N 1 0 180.255 0.368 40 0 ACABRO C[NH2+]C[C@H]1C[C@H]1c1cnn(C)c1 54588974 168014507 /nfs/dbraw/zinc/01/45/07/168014507.db2.gz SXSPLKOBKLARME-VXNVDRBHSA-N 1 0 165.240 0.743 40 0 ACABRO C[NH2+]C[C@H]1CCc2nncn2C1 72226595 168014616 /nfs/dbraw/zinc/01/46/16/168014616.db2.gz QAUMDABBIWOFNV-SSDOTTSWSA-N 1 0 166.228 0.060 40 0 ACABRO C[NH2+]C[C@]12C=C[C@](C)(C[C@H](O)C1)O2 3851611 168014751 /nfs/dbraw/zinc/01/47/51/168014751.db2.gz GYFKEMWJNPKAJW-AEJSXWLSSA-N 1 0 183.251 0.444 40 0 ACABRO C[NH2+]Cc1cc2c(cn1)OCCO2 242390225 168016132 /nfs/dbraw/zinc/01/61/32/168016132.db2.gz AFOCDDKAUIZOKH-UHFFFAOYSA-N 1 0 180.207 0.572 40 0 ACABRO C[NH2+]Cc1cc(-c2cnn(C)c2)on1 26545454 168016163 /nfs/dbraw/zinc/01/61/63/168016163.db2.gz IYQIBHWXVNPHPS-UHFFFAOYSA-N 1 0 192.222 0.795 40 0 ACABRO C[NH2+]Cc1cc(-c2cnn(C)c2)no1 35655518 168016281 /nfs/dbraw/zinc/01/62/81/168016281.db2.gz OPUITZXFZANUKK-UHFFFAOYSA-N 1 0 192.222 0.795 40 0 ACABRO C[NH2+]Cc1cc(-c2ccn(C)n2)on1 35655534 168016539 /nfs/dbraw/zinc/01/65/39/168016539.db2.gz DGOWLLIBXXOHSF-UHFFFAOYSA-N 1 0 192.222 0.795 40 0 ACABRO C[NH2+]Cc1c(CO)cnc(C)c1O 121941946 168016677 /nfs/dbraw/zinc/01/66/77/168016677.db2.gz PVYLCYDJIUBXHE-UHFFFAOYSA-N 1 0 182.223 0.307 40 0 ACABRO C[NH2+]Cc1ccc(OC)nn1 51523725 168017799 /nfs/dbraw/zinc/01/77/99/168017799.db2.gz AXNWSEUPMZVCJZ-UHFFFAOYSA-N 1 0 153.185 0.205 40 0 ACABRO C[NH2+]Cc1ccc(Cl)nn1 79438420 168018979 /nfs/dbraw/zinc/01/89/79/168018979.db2.gz CJELPEWENZDCAJ-UHFFFAOYSA-N 1 0 157.604 0.849 40 0 ACABRO C[NH2+]Cc1ccc(=O)n(C)c1 85347531 168018984 /nfs/dbraw/zinc/01/89/84/168018984.db2.gz BXRITIJIUGLQLS-UHFFFAOYSA-N 1 0 152.197 0.105 40 0 ACABRO C[NH2+]Cc1ccc(=O)[nH]c1C 72224812 168019010 /nfs/dbraw/zinc/01/90/10/168019010.db2.gz HQSYZYAOTOHMAE-UHFFFAOYSA-N 1 0 152.197 0.815 40 0 ACABRO C[NH2+]Cc1ccc(CO)cc1 40544132 168019019 /nfs/dbraw/zinc/01/90/19/168019019.db2.gz XZRBKRJYOUSBMI-UHFFFAOYSA-N 1 0 151.209 0.898 40 0 ACABRO C[NH2+]Cc1ccc(=O)n(CCOC)c1 85347530 168019211 /nfs/dbraw/zinc/01/92/11/168019211.db2.gz NQWPXBGVOGTNRW-UHFFFAOYSA-N 1 0 196.250 0.214 40 0 ACABRO C[NH2+]Cc1ccc(N)nc1C 72224135 168019315 /nfs/dbraw/zinc/01/93/15/168019315.db2.gz CWKRGWVCMIXHER-UHFFFAOYSA-N 1 0 151.213 0.692 40 0 ACABRO C[NH2+]Cc1ccnn1CCF 95098613 168019811 /nfs/dbraw/zinc/01/98/11/168019811.db2.gz HYCZZOQDTIVJAC-UHFFFAOYSA-N 1 0 157.192 0.572 40 0 ACABRO C[NH2+]Cc1cnc(N)c(C)c1 72222053 168019824 /nfs/dbraw/zinc/01/98/24/168019824.db2.gz ZIJSQAUYNCOZRT-UHFFFAOYSA-N 1 0 151.213 0.692 40 0 ACABRO C[NH2+]Cc1cccn1CCOC 45205876 168019912 /nfs/dbraw/zinc/01/99/12/168019912.db2.gz MZZUNTUHEPNGMF-UHFFFAOYSA-N 1 0 168.240 0.854 40 0 ACABRO C[NH2+]Cc1ccn(CCF)n1 95093822 168020135 /nfs/dbraw/zinc/02/01/35/168020135.db2.gz VLVWNRSDZHJUFM-UHFFFAOYSA-N 1 0 157.192 0.572 40 0 ACABRO C[NH2+]Cc1c[nH]c(=O)c(C)c1 72222726 168020242 /nfs/dbraw/zinc/02/02/42/168020242.db2.gz VHKKYUMHEANKKN-UHFFFAOYSA-N 1 0 152.197 0.815 40 0 ACABRO C[NH2+]Cc1cnc(SC)nc1 62717214 168020246 /nfs/dbraw/zinc/02/02/46/168020246.db2.gz HZKBGNQKEOQDKM-UHFFFAOYSA-N 1 0 169.253 0.918 40 0 ACABRO C[NH2+]Cc1cnc(C)o1 36533195 168020280 /nfs/dbraw/zinc/02/02/80/168020280.db2.gz GWMYKNYCYVXKIX-UHFFFAOYSA-N 1 0 126.159 0.702 40 0 ACABRO C[NH2+]Cc1cnc(N2CCCC2)nc1 48326689 168020387 /nfs/dbraw/zinc/02/03/87/168020387.db2.gz FVLYAUBTELUMHT-UHFFFAOYSA-N 1 0 192.266 0.796 40 0 ACABRO C[NH2+]Cc1ccnn1CC(F)F 72209733 168020545 /nfs/dbraw/zinc/02/05/45/168020545.db2.gz UUIDBANQLJVLQA-UHFFFAOYSA-N 1 0 175.182 0.868 40 0 ACABRO C[NH2+]Cc1ccn(CC(F)F)n1 72209725 168020549 /nfs/dbraw/zinc/02/05/49/168020549.db2.gz BPXNUNWKTBXNEG-UHFFFAOYSA-N 1 0 175.182 0.868 40 0 ACABRO C[NH2+]Cc1c[nH]c(=O)cc1C 72223770 168020701 /nfs/dbraw/zinc/02/07/01/168020701.db2.gz JVHOQEVVXONJBN-UHFFFAOYSA-N 1 0 152.197 0.815 40 0 ACABRO C[NH2+]Cc1ccnn1C(F)F 72209729 168020791 /nfs/dbraw/zinc/02/07/91/168020791.db2.gz WLIOALRIKMUXBK-UHFFFAOYSA-N 1 0 161.155 0.998 40 0 ACABRO C[NH2+]Cc1cnc(N)cc1C 72223092 168020905 /nfs/dbraw/zinc/02/09/05/168020905.db2.gz XMOAWMJQBJFGNH-UHFFFAOYSA-N 1 0 151.213 0.692 40 0 ACABRO C[NH2+]Cc1cccn(C)c1=O 82662649 168021060 /nfs/dbraw/zinc/02/10/60/168021060.db2.gz ZNHAFUOBTPUEQZ-UHFFFAOYSA-N 1 0 152.197 0.105 40 0 ACABRO C[NH2+]Cc1nc(CO)cs1 39626980 168022655 /nfs/dbraw/zinc/02/26/55/168022655.db2.gz ZDDMFGGRKWTMSX-UHFFFAOYSA-N 1 0 158.226 0.355 40 0 ACABRO C[NH2+]Cc1nccnc1OC 79438451 168022737 /nfs/dbraw/zinc/02/27/37/168022737.db2.gz MOBGIKHBUDITMH-UHFFFAOYSA-N 1 0 153.185 0.205 40 0 ACABRO C[NH2+]Cc1nccnc1SC 79438431 168022799 /nfs/dbraw/zinc/02/27/99/168022799.db2.gz VEYXUNNUDIILKZ-UHFFFAOYSA-N 1 0 169.253 0.918 40 0 ACABRO C[NH2+]Cc1nc(C)c(C)[nH]1 34751638 168022828 /nfs/dbraw/zinc/02/28/28/168022828.db2.gz GLMQEMJSLCPLCE-UHFFFAOYSA-N 1 0 139.202 0.746 40 0 ACABRO C[NH2+]Cc1cocn1 20417897 168023071 /nfs/dbraw/zinc/02/30/71/168023071.db2.gz VCVSKQNPBCXRAM-UHFFFAOYSA-N 1 0 112.132 0.394 40 0 ACABRO C[NH2+]Cc1nc2cnccc2n1C 84132298 168023101 /nfs/dbraw/zinc/02/31/01/168023101.db2.gz OEUVECBJPRWMGN-UHFFFAOYSA-N 1 0 176.223 0.688 40 0 ACABRO C[NH2+]Cc1cnoc1C 42355746 168023251 /nfs/dbraw/zinc/02/32/51/168023251.db2.gz LNIXMZWMEXUTEL-UHFFFAOYSA-N 1 0 126.159 0.702 40 0 ACABRO C[NH2+]Cc1nccnc1Cl 79438465 168023658 /nfs/dbraw/zinc/02/36/58/168023658.db2.gz UKMUNQRCKSTBGL-UHFFFAOYSA-N 1 0 157.604 0.849 40 0 ACABRO C[NH2+]Cc1cnco1 20417891 168023851 /nfs/dbraw/zinc/02/38/51/168023851.db2.gz IATYYKPVJFWQTA-UHFFFAOYSA-N 1 0 112.132 0.394 40 0 ACABRO C[NH2+]Cc1nncn1-c1ccccc1 54526790 168024990 /nfs/dbraw/zinc/02/49/90/168024990.db2.gz QYQBLIKJTXVTGZ-UHFFFAOYSA-N 1 0 188.234 0.987 40 0 ACABRO C[NH2+][C@@H](C)CC(=O)OC 13347080 168029745 /nfs/dbraw/zinc/02/97/45/168029745.db2.gz HMEOAJAQJYMXBL-YFKPBYRVSA-N 1 0 131.175 0.157 40 0 ACABRO C[NH2+][C@@H](C(N)=O)c1ccc(F)cc1 37855895 168029842 /nfs/dbraw/zinc/02/98/42/168029842.db2.gz LVXSYHKHTJGBHN-MRVPVSSYSA-N 1 0 182.198 0.572 40 0 ACABRO C[NH2+][C@@H](C(N)=O)c1ccc(OC)cc1 37869970 168030112 /nfs/dbraw/zinc/03/01/12/168030112.db2.gz VZWGTCADHCBNOS-SECBINFHSA-N 1 0 194.234 0.441 40 0 ACABRO C[NH2+][C@@H](C(N)=O)c1ccccc1 37855715 168030799 /nfs/dbraw/zinc/03/07/99/168030799.db2.gz YYMHHPFPTALMCY-MRVPVSSYSA-N 1 0 164.208 0.432 40 0 ACABRO C[NH2+][C@@H](C(N)=O)c1ccc(C)cc1 37869930 168030946 /nfs/dbraw/zinc/03/09/46/168030946.db2.gz ANDLUSUMGBYRJQ-SECBINFHSA-N 1 0 178.235 0.741 40 0 ACABRO C[NH2+][C@@H](C(N)=O)c1cccc(C)c1 37869864 168031003 /nfs/dbraw/zinc/03/10/03/168031003.db2.gz XDRRXSWDMBZXQH-SECBINFHSA-N 1 0 178.235 0.741 40 0 ACABRO C[NH2+][C@@H](C)c1cnccn1 37469100 168034682 /nfs/dbraw/zinc/03/46/82/168034682.db2.gz SRSAPHQSHGUVKN-LURJTMIESA-N 1 0 137.186 0.757 40 0 ACABRO CN[C@@H](C[NH3+])c1ccc(OC)cc1 50269788 168035952 /nfs/dbraw/zinc/03/59/52/168035952.db2.gz QMHQCTSXFICLFV-JTQLQIEISA-N 1 0 180.251 0.914 40 0 ACABRO C[NH2+][C@@H](CO)c1cccnc1 38121313 168036089 /nfs/dbraw/zinc/03/60/89/168036089.db2.gz PLCAPZHXWKSMIF-QMMMGPOBSA-N 1 0 152.197 0.334 40 0 ACABRO C[NH2+][C@@H](CO)c1cccc(OC)c1 38121289 168036173 /nfs/dbraw/zinc/03/61/73/168036173.db2.gz VPPCLAVPIKHYBY-JTQLQIEISA-N 1 0 181.235 0.948 40 0 ACABRO CN[C@@H](C[NH3+])c1ccccc1OC 50269802 168036599 /nfs/dbraw/zinc/03/65/99/168036599.db2.gz IXIUVARGGRQZPJ-VIFPVBQESA-N 1 0 180.251 0.914 40 0 ACABRO C[NH2+][C@@H](CO)c1ccncc1 70453185 168036807 /nfs/dbraw/zinc/03/68/07/168036807.db2.gz BOYHODGGPZBTAZ-QMMMGPOBSA-N 1 0 152.197 0.334 40 0 ACABRO C[NH2+][C@@H](CO)c1ccccc1OC 38121263 168037944 /nfs/dbraw/zinc/03/79/44/168037944.db2.gz UKPGTKBKTIVLOH-VIFPVBQESA-N 1 0 181.235 0.948 40 0 ACABRO C[NH2+][C@@H](Cc1ccccc1)C(N)=O 34211872 168038495 /nfs/dbraw/zinc/03/84/95/168038495.db2.gz PYRTVXRJEYPGJX-VIFPVBQESA-N 1 0 178.235 0.302 40 0 ACABRO C[NH2+][C@@H]1CCCC2(C1)OCCO2 96029372 168039331 /nfs/dbraw/zinc/03/93/31/168039331.db2.gz WBFRVPDTKUHZLK-MRVPVSSYSA-N 1 0 171.240 0.892 40 0 ACABRO C[NH2+][C@@H]1C(=O)Nc2ccccc21 21958607 168039815 /nfs/dbraw/zinc/03/98/15/168039815.db2.gz GHJJAJRDPSLVGZ-QMMMGPOBSA-N 1 0 162.192 0.899 40 0 ACABRO C[NH2+][C@@H]1CCCC[C@@H]1NC(C)=O 79437329 168040922 /nfs/dbraw/zinc/04/09/22/168040922.db2.gz CPTZEKGTLSQJKN-BDAKNGLRSA-N 1 0 170.256 0.653 40 0 ACABRO C[NH2+][C@@H]1CCC[C@H]1OC 44043919 168041281 /nfs/dbraw/zinc/04/12/81/168041281.db2.gz WMMFKATWGACKTE-RNFRBKRXSA-N 1 0 129.203 0.773 40 0 ACABRO C[NH2+][C@@H]1CCC[C@@H]1OC 44043912 168041364 /nfs/dbraw/zinc/04/13/64/168041364.db2.gz WMMFKATWGACKTE-RQJHMYQMSA-N 1 0 129.203 0.773 40 0 ACABRO C[NH2+][C@@H]1CCC[C@@H]1O 37689578 168041424 /nfs/dbraw/zinc/04/14/24/168041424.db2.gz YAEYCYRQJINORB-RITPCOANSA-N 1 0 115.176 0.119 40 0 ACABRO C[NH2+][C@@H]1CCCC[C@H]1NC(C)=O 79437327 168041915 /nfs/dbraw/zinc/04/19/15/168041915.db2.gz CPTZEKGTLSQJKN-RKDXNWHRSA-N 1 0 170.256 0.653 40 0 ACABRO C[NH2+][C@@H]1CCCN(C(C)=O)C1 53202132 168042137 /nfs/dbraw/zinc/04/21/37/168042137.db2.gz XIPZWJPXKJSHHA-MRVPVSSYSA-N 1 0 156.229 0.217 40 0 ACABRO C[NH2+][C@@H]1COC(C)(C)O1 79897165 168042843 /nfs/dbraw/zinc/04/28/43/168042843.db2.gz KSUOODHGNBDGGQ-YFKPBYRVSA-N 1 0 131.175 0.315 40 0 ACABRO C[NH2+][C@H]1CC[C@H](N(C)C(C)=O)CC1 247945833 168043038 /nfs/dbraw/zinc/04/30/38/168043038.db2.gz JSQGQYOQHRTRBA-MGCOHNPYSA-N 1 0 184.283 0.995 40 0 ACABRO C[NH2+][C@@H]1CCOC[C@@H]1OC 44043341 168043072 /nfs/dbraw/zinc/04/30/72/168043072.db2.gz ZIBNFUACDRISHN-RQJHMYQMSA-N 1 0 145.202 0.010 40 0 ACABRO C[NH2+][C@@H]1CCc2c1cnn2C 95098087 168043116 /nfs/dbraw/zinc/04/31/16/168043116.db2.gz TURIWXOKGPVDNI-SSDOTTSWSA-N 1 0 151.213 0.627 40 0 ACABRO C[NH2+][C@H]1CC[C@H](NC(C)=O)CC1 100178555 168043405 /nfs/dbraw/zinc/04/34/05/168043405.db2.gz LWVNJCHQJBWIKU-DTORHVGOSA-N 1 0 170.256 0.653 40 0 ACABRO C[NH2+][C@@H]1CNCC[C@@H]1C 95627685 168043777 /nfs/dbraw/zinc/04/37/77/168043777.db2.gz MGQFIZCZIYDUSZ-NKWVEPMBSA-N 1 0 128.219 0.204 40 0 ACABRO C[NH2+][C@@H]1C[C@@]1(C)COC 218693910 168043863 /nfs/dbraw/zinc/04/38/63/168043863.db2.gz HEYYWZKGDYZDTM-RQJHMYQMSA-N 1 0 129.203 0.631 40 0 ACABRO C[NH2+][C@@H]1C[C@]1(C)COC 218694057 168043866 /nfs/dbraw/zinc/04/38/66/168043866.db2.gz HEYYWZKGDYZDTM-RNFRBKRXSA-N 1 0 129.203 0.631 40 0 ACABRO C[NH2+][C@@H]1CCOC[C@H]1OC 44043349 168044032 /nfs/dbraw/zinc/04/40/32/168044032.db2.gz ZIBNFUACDRISHN-RNFRBKRXSA-N 1 0 145.202 0.010 40 0 ACABRO C[NH2+][C@H]1CC[C@H](NC(C)=O)CC1 242548853 168044073 /nfs/dbraw/zinc/04/40/73/168044073.db2.gz LWVNJCHQJBWIKU-KYZUINATSA-N 1 0 170.256 0.653 40 0 ACABRO C[NH2+][C@H]1CC[C@H](N(C)C(C)=O)CC1 100178743 168044175 /nfs/dbraw/zinc/04/41/75/168044175.db2.gz JSQGQYOQHRTRBA-AOOOYVTPSA-N 1 0 184.283 0.995 40 0 ACABRO C[NH2+][C@@](C)(CO)C1CC1 38121086 168044649 /nfs/dbraw/zinc/04/46/49/168044649.db2.gz NYCSLVDKPAGMGM-ZETCQYMHSA-N 1 0 129.203 0.367 40 0 ACABRO C[NH2+][C@H](C(N)=O)c1cccc(C)c1 37869863 168048590 /nfs/dbraw/zinc/04/85/90/168048590.db2.gz XDRRXSWDMBZXQH-VIFPVBQESA-N 1 0 178.235 0.741 40 0 ACABRO C[NH2+][C@H](C)CC(=O)OC 13347083 168048864 /nfs/dbraw/zinc/04/88/64/168048864.db2.gz HMEOAJAQJYMXBL-RXMQYKEDSA-N 1 0 131.175 0.157 40 0 ACABRO C[NH2+][C@H](C(N)=O)c1ccccc1 37855714 168049023 /nfs/dbraw/zinc/04/90/23/168049023.db2.gz YYMHHPFPTALMCY-QMMMGPOBSA-N 1 0 164.208 0.432 40 0 ACABRO C[NH2+][C@H](C(N)=O)c1ccc(OC)cc1 37869969 168049330 /nfs/dbraw/zinc/04/93/30/168049330.db2.gz VZWGTCADHCBNOS-VIFPVBQESA-N 1 0 194.234 0.441 40 0 ACABRO C[NH2+][C@H](C(N)=O)c1ccc(F)cc1 37855894 168049367 /nfs/dbraw/zinc/04/93/67/168049367.db2.gz LVXSYHKHTJGBHN-QMMMGPOBSA-N 1 0 182.198 0.572 40 0 ACABRO C[NH2+][C@H](C(N)=O)c1ccc(C)cc1 37869929 168049438 /nfs/dbraw/zinc/04/94/38/168049438.db2.gz ANDLUSUMGBYRJQ-VIFPVBQESA-N 1 0 178.235 0.741 40 0 ACABRO C[NH2+][C@H](C)c1cnccn1 37469101 168052979 /nfs/dbraw/zinc/05/29/79/168052979.db2.gz SRSAPHQSHGUVKN-ZCFIWIBFSA-N 1 0 137.186 0.757 40 0 ACABRO C[NH2+][C@H](CO)c1ccncc1 70453186 168053150 /nfs/dbraw/zinc/05/31/50/168053150.db2.gz BOYHODGGPZBTAZ-MRVPVSSYSA-N 1 0 152.197 0.334 40 0 ACABRO C[NH2+][C@H](CO)c1cccnc1 38121314 168053379 /nfs/dbraw/zinc/05/33/79/168053379.db2.gz PLCAPZHXWKSMIF-MRVPVSSYSA-N 1 0 152.197 0.334 40 0 ACABRO CN[C@H](C[NH3+])c1ccccc1OC 50269803 168053416 /nfs/dbraw/zinc/05/34/16/168053416.db2.gz IXIUVARGGRQZPJ-SECBINFHSA-N 1 0 180.251 0.914 40 0 ACABRO C[NH2+][C@H](CO)c1ccccc1OC 38121264 168053809 /nfs/dbraw/zinc/05/38/09/168053809.db2.gz UKPGTKBKTIVLOH-SECBINFHSA-N 1 0 181.235 0.948 40 0 ACABRO C[NH2+][C@H](CO)c1cccc(OC)c1 38121290 168053972 /nfs/dbraw/zinc/05/39/72/168053972.db2.gz VPPCLAVPIKHYBY-SNVBAGLBSA-N 1 0 181.235 0.948 40 0 ACABRO C[NH2+][C@H]1C(=O)Nc2ccccc21 100133902 168054998 /nfs/dbraw/zinc/05/49/98/168054998.db2.gz GHJJAJRDPSLVGZ-MRVPVSSYSA-N 1 0 162.192 0.899 40 0 ACABRO C[NH2+][C@H]1CCCC2(C1)OCCO2 96029373 168055322 /nfs/dbraw/zinc/05/53/22/168055322.db2.gz WBFRVPDTKUHZLK-QMMMGPOBSA-N 1 0 171.240 0.892 40 0 ACABRO C[NH2+][C@H]1CCCC[C@@H]1NC(C)=O 79437323 168056187 /nfs/dbraw/zinc/05/61/87/168056187.db2.gz CPTZEKGTLSQJKN-IUCAKERBSA-N 1 0 170.256 0.653 40 0 ACABRO C[NH2+][C@H]1CCCC[C@@H]1N(C)C(C)=O 79438061 168056326 /nfs/dbraw/zinc/05/63/26/168056326.db2.gz KNQBLHVHXBCSEM-UWVGGRQHSA-N 1 0 184.283 0.995 40 0 ACABRO C[NH2+][C@H]1CCC[C@@H]1OC 44043916 168056501 /nfs/dbraw/zinc/05/65/01/168056501.db2.gz WMMFKATWGACKTE-BQBZGAKWSA-N 1 0 129.203 0.773 40 0 ACABRO C[NH2+][C@H]1CCCC[C@H]1NC(C)=O 79437322 168056722 /nfs/dbraw/zinc/05/67/22/168056722.db2.gz CPTZEKGTLSQJKN-DTWKUNHWSA-N 1 0 170.256 0.653 40 0 ACABRO C[NH2+][C@H]1CCC[C@H]1OC 44043922 168056975 /nfs/dbraw/zinc/05/69/75/168056975.db2.gz WMMFKATWGACKTE-NKWVEPMBSA-N 1 0 129.203 0.773 40 0 ACABRO C[NH2+][C@H]1CCCN(C(C)=O)C1 53202131 168057794 /nfs/dbraw/zinc/05/77/94/168057794.db2.gz XIPZWJPXKJSHHA-QMMMGPOBSA-N 1 0 156.229 0.217 40 0 ACABRO C[NH2+][C@H]1CCCC[C@H]1N(C)C(C)=O 79438059 168057875 /nfs/dbraw/zinc/05/78/75/168057875.db2.gz KNQBLHVHXBCSEM-VHSXEESVSA-N 1 0 184.283 0.995 40 0 ACABRO C[NH2+][C@H]1C[C@]1(C)COC 218694121 168058647 /nfs/dbraw/zinc/05/86/47/168058647.db2.gz HEYYWZKGDYZDTM-NKWVEPMBSA-N 1 0 129.203 0.631 40 0 ACABRO C[NH2+][C@H]1CCOC[C@H]1OC 44043352 168058657 /nfs/dbraw/zinc/05/86/57/168058657.db2.gz ZIBNFUACDRISHN-NKWVEPMBSA-N 1 0 145.202 0.010 40 0 ACABRO C[NH2+][C@H]1CCOC[C@@H]1OC 44043345 168058962 /nfs/dbraw/zinc/05/89/62/168058962.db2.gz ZIBNFUACDRISHN-BQBZGAKWSA-N 1 0 145.202 0.010 40 0 ACABRO C[NH2+][C@H]1Cc2ccccc2[C@@H]1O 32099106 168058993 /nfs/dbraw/zinc/05/89/93/168058993.db2.gz MVXMWBCEMDLFPP-UWVGGRQHSA-N 1 0 163.220 0.864 40 0 in-vitro ACABRO C[NH2+][C@H]1CCc2c1cnn2C 95098088 168059289 /nfs/dbraw/zinc/05/92/89/168059289.db2.gz TURIWXOKGPVDNI-ZETCQYMHSA-N 1 0 151.213 0.627 40 0 ACABRO C[NH2+][C@H]1CNCC[C@H]1C 95627684 168059471 /nfs/dbraw/zinc/05/94/71/168059471.db2.gz MGQFIZCZIYDUSZ-RQJHMYQMSA-N 1 0 128.219 0.204 40 0 ACABRO C[NH2+][C@H]1COC(C)(C)O1 79897157 168059606 /nfs/dbraw/zinc/05/96/06/168059606.db2.gz KSUOODHGNBDGGQ-RXMQYKEDSA-N 1 0 131.175 0.315 40 0 ACABRO C[NH2+][C@H]1C[C@@]1(C)COC 218693992 168059777 /nfs/dbraw/zinc/05/97/77/168059777.db2.gz HEYYWZKGDYZDTM-BQBZGAKWSA-N 1 0 129.203 0.631 40 0 ACABRO C[NH2+][C@](C)(CO)C1CC1 38121085 168061102 /nfs/dbraw/zinc/06/11/02/168061102.db2.gz NYCSLVDKPAGMGM-SSDOTTSWSA-N 1 0 129.203 0.367 40 0 ACABRO CNc1cc(C)c(CCO)c[nH+]1 72223071 168062842 /nfs/dbraw/zinc/06/28/42/168062842.db2.gz PVWHVACVRCUKTH-UHFFFAOYSA-N 1 0 166.224 0.967 40 0 ACABRO CNc1cc(C)c(C[NH3+])cn1 72223052 168063077 /nfs/dbraw/zinc/06/30/77/168063077.db2.gz NMKKPYBPGOVJOM-UHFFFAOYSA-N 1 0 151.213 0.890 40 0 ACABRO CNc1cc(C)nc(C2C[NH2+]C2)n1 72344182 168064462 /nfs/dbraw/zinc/06/44/62/168064462.db2.gz IDUHFZHCUBYGLE-UHFFFAOYSA-N 1 0 178.239 0.514 40 0 ACABRO CNc1cc(C)nc([C@H]2CC[NH2+]C2)n1 72187598 168064857 /nfs/dbraw/zinc/06/48/57/168064857.db2.gz DPPIXEWIRDMFHZ-QMMMGPOBSA-N 1 0 192.266 0.904 40 0 ACABRO CNc1cc(C)[nH+]c(N)n1 38803849 168064973 /nfs/dbraw/zinc/06/49/73/168064973.db2.gz VJTHYSGPOMYLNH-UHFFFAOYSA-N 1 0 138.174 0.409 40 0 ACABRO CNc1cc(C)[nH+]c(NN)n1 175409 168065420 /nfs/dbraw/zinc/06/54/20/168065420.db2.gz XYXWHSUTBLYGBI-UHFFFAOYSA-N 1 0 153.189 0.112 40 0 ACABRO CNc1cc(C)nc([C@@H]2CC[NH2+]C2)n1 72187597 168065437 /nfs/dbraw/zinc/06/54/37/168065437.db2.gz DPPIXEWIRDMFHZ-MRVPVSSYSA-N 1 0 192.266 0.904 40 0 ACABRO CNc1cc(SC)[nH+]c(N)n1 1670211 168065520 /nfs/dbraw/zinc/06/55/20/168065520.db2.gz LQJFGONFQUMVHX-UHFFFAOYSA-N 1 0 170.241 0.822 40 0 ACABRO CNc1ccc([C@@H]2C[NH2+]CCO2)nc1 257255289 168066157 /nfs/dbraw/zinc/06/61/57/168066157.db2.gz KGXMHVRATDOLEX-JTQLQIEISA-N 1 0 193.250 0.784 40 0 ACABRO CNc1ccc([C@H]2C[NH2+]CCO2)nc1 257255290 168066183 /nfs/dbraw/zinc/06/61/83/168066183.db2.gz KGXMHVRATDOLEX-SNVBAGLBSA-N 1 0 193.250 0.784 40 0 ACABRO CNc1ccnc([C@@H]2CCC[NH2+]2)n1 72343756 168067920 /nfs/dbraw/zinc/06/79/20/168067920.db2.gz NLMOAYVHCIBRDR-ZETCQYMHSA-N 1 0 178.239 0.943 40 0 ACABRO CNc1ccccc1C(=O)NCC[NH3+] 48737935 168068699 /nfs/dbraw/zinc/06/86/99/168068699.db2.gz PEDWDGJVBBBKHS-UHFFFAOYSA-N 1 0 193.250 0.417 40 0 ACABRO CNc1cccc(N)[nH+]1 72230859 168068848 /nfs/dbraw/zinc/06/88/48/168068848.db2.gz GEBXBSQVHUADFD-UHFFFAOYSA-N 1 0 123.159 0.706 40 0 ACABRO CNc1cc[nH+]c(N)n1 32914851 168069299 /nfs/dbraw/zinc/06/92/99/168069299.db2.gz ZYRZYWIROWSDLB-UHFFFAOYSA-N 1 0 124.147 0.101 40 0 ACABRO CNc1ccnc([C@H]2CCC[NH2+]2)n1 72343757 168069310 /nfs/dbraw/zinc/06/93/10/168069310.db2.gz NLMOAYVHCIBRDR-SSDOTTSWSA-N 1 0 178.239 0.943 40 0 ACABRO CNc1c[nH+]cn1C 104393286 168070248 /nfs/dbraw/zinc/07/02/48/168070248.db2.gz JQZPHNUZEVAIJA-UHFFFAOYSA-N 1 0 111.148 0.462 40 0 ACABRO CNc1cncc([C@H]2CCC[NH2+]2)n1 19686641 168071029 /nfs/dbraw/zinc/07/10/29/168071029.db2.gz HBIPVXBHNDZQJP-SSDOTTSWSA-N 1 0 178.239 0.943 40 0 ACABRO CNc1cncc([C@@H]2CCC[NH2+]2)n1 19686639 168071303 /nfs/dbraw/zinc/07/13/03/168071303.db2.gz HBIPVXBHNDZQJP-ZETCQYMHSA-N 1 0 178.239 0.943 40 0 ACABRO CNc1ncc(C[NH2+]CCOC)cn1 62717466 168071457 /nfs/dbraw/zinc/07/14/57/168071457.db2.gz FKADQZZRNAQHSL-UHFFFAOYSA-N 1 0 196.254 0.254 40 0 ACABRO CNc1ncc(C[NH2+]C2CC2)cn1 62717464 168071554 /nfs/dbraw/zinc/07/15/54/168071554.db2.gz FSRKZOUEKZSDLV-UHFFFAOYSA-N 1 0 178.239 0.770 40 0 ACABRO CNc1ncc(C[NH3+])cc1C 72222013 168072461 /nfs/dbraw/zinc/07/24/61/168072461.db2.gz ISJKTXGMGIEFQV-UHFFFAOYSA-N 1 0 151.213 0.890 40 0 ACABRO CNc1nc(N(C)C)nc(NC)[nH+]1 1708611 168072587 /nfs/dbraw/zinc/07/25/87/168072587.db2.gz SXPIROLPYODZEU-UHFFFAOYSA-N 1 0 182.231 0.021 40 0 ACABRO COC(=[NH2+])N(C)C 35270628 168076250 /nfs/dbraw/zinc/07/62/50/168076250.db2.gz ZZOOEKIAKNNODL-UHFFFAOYSA-N 1 0 102.137 0.129 40 0 ACABRO COC(=N)C[NH+](C)C 85397210 168076477 /nfs/dbraw/zinc/07/64/77/168076477.db2.gz MVWSHERUBZDGSV-UHFFFAOYSA-N 1 0 116.164 0.172 40 0 ACABRO COC(=O)/C=C(/C[NH+](C)C)OC 31624155 168076789 /nfs/dbraw/zinc/07/67/89/168076789.db2.gz BUTXFWOZFVEDCZ-ALCCZGGFSA-N 1 0 173.212 0.251 40 0 ACABRO COC(=O)/C=C(\C[NH+](C)C)OC 17301161 168079068 /nfs/dbraw/zinc/07/90/68/168079068.db2.gz BUTXFWOZFVEDCZ-FNORWQNLSA-N 1 0 173.212 0.251 40 0 ACABRO COC(=O)C(C)(C)C(N)=[NH2+] 78404153 168081020 /nfs/dbraw/zinc/08/10/20/168081020.db2.gz AEDKJNZWSRYXQZ-UHFFFAOYSA-N 1 0 144.174 0.122 40 0 ACABRO COC(=O)C1=CCC[C@H]([NH3+])C1 79669816 168081511 /nfs/dbraw/zinc/08/15/11/168081511.db2.gz SNAMLVMZWIPMEV-ZETCQYMHSA-N 1 0 155.197 0.597 40 0 ACABRO COC(=O)C1([NH3+])CC2(CCC2)C1 145468624 168081533 /nfs/dbraw/zinc/08/15/33/168081533.db2.gz GASFARBVOCDRLO-UHFFFAOYSA-N 1 0 169.224 0.821 40 0 ACABRO COC(=O)C1=CCC[C@@H]([NH3+])C1 79669820 168081606 /nfs/dbraw/zinc/08/16/06/168081606.db2.gz SNAMLVMZWIPMEV-SSDOTTSWSA-N 1 0 155.197 0.597 40 0 ACABRO COC(=O)C12CCC(C[NH3+])(C1)C2 306145433 168082042 /nfs/dbraw/zinc/08/20/42/168082042.db2.gz FGONNGGMDRKUIR-UHFFFAOYSA-N 1 0 169.224 0.679 40 0 ACABRO COC(=O)C12CC[NH+](CC1)C2 3967 168082422 /nfs/dbraw/zinc/08/24/22/168082422.db2.gz NHXCMSNCBQRPFQ-UHFFFAOYSA-N 1 0 155.197 0.255 40 0 ACABRO COC(=O)C1([NH3+])CCC(OC)CC1 34762835 168082740 /nfs/dbraw/zinc/08/27/40/168082740.db2.gz HBLKZRCYZUZJOQ-UHFFFAOYSA-N 1 0 187.239 0.446 40 0 ACABRO COC(=O)C1=C[C@H](C)C[NH2+]C1 34265217 168083544 /nfs/dbraw/zinc/08/35/44/168083544.db2.gz ALKVEFYGFZOLIB-LURJTMIESA-N 1 0 155.197 0.325 40 0 ACABRO COC(=O)C1=C[C@@H](C)C[NH2+]C1 34265218 168083580 /nfs/dbraw/zinc/08/35/80/168083580.db2.gz ALKVEFYGFZOLIB-ZCFIWIBFSA-N 1 0 155.197 0.325 40 0 ACABRO COC(=O)C1[C@@H]2CC[C@H]1C[NH2+]C2 84310798 168084219 /nfs/dbraw/zinc/08/42/19/168084219.db2.gz IISXRNXZCJZRMT-DHBOJHSNSA-N 1 0 169.224 0.405 40 0 ACABRO COC(=O)CCC[NH+](C)C 3619369 168085042 /nfs/dbraw/zinc/08/50/42/168085042.db2.gz ZJEZSISCHHJCIO-UHFFFAOYSA-N 1 0 145.202 0.501 40 0 ACABRO COC(=O)CC1C[NH+](C)C1 238322297 168085541 /nfs/dbraw/zinc/08/55/41/168085541.db2.gz SKULGSGNLYQKLQ-UHFFFAOYSA-N 1 0 143.186 0.111 40 0 ACABRO COC(=O)CC[N@@H+]1CCC[C@H]1CO 42433067 168086797 /nfs/dbraw/zinc/08/67/97/168086797.db2.gz YXASICFQNIHUPQ-QMMMGPOBSA-N 1 0 187.239 0.006 40 0 ACABRO COC(=O)C[N@@H+]1CCC[C@H](C)C1 14193749 168090441 /nfs/dbraw/zinc/09/04/41/168090441.db2.gz XUCOFVLYKILFMG-QMMMGPOBSA-N 1 0 171.240 0.891 40 0 ACABRO COC(=O)C[N@@H+]1CCC[C@@H](C)C1 14193748 168091775 /nfs/dbraw/zinc/09/17/75/168091775.db2.gz XUCOFVLYKILFMG-MRVPVSSYSA-N 1 0 171.240 0.891 40 0 ACABRO COC(=O)CNC1=[NH+]CCCC1 40163965 168091818 /nfs/dbraw/zinc/09/18/18/168091818.db2.gz XYEYFAXPBQIWGV-UHFFFAOYSA-N 1 0 170.212 0.331 40 0 ACABRO COC(=O)CSC[C@@H]1CCC[NH2+]1 43497384 168093399 /nfs/dbraw/zinc/09/33/99/168093399.db2.gz GZWLBJZRYSSCJY-ZETCQYMHSA-N 1 0 189.280 0.645 40 0 ACABRO COC(=O)C[C@@H](C)[NH2+]CCN(C)C 35748609 168094487 /nfs/dbraw/zinc/09/44/87/168094487.db2.gz CNZRAHNVMOZVFC-MRVPVSSYSA-N 1 0 188.271 0.089 40 0 ACABRO COC(=O)C[C@@]1(O)C[NH+]2CCC1CC2 21987016 168094680 /nfs/dbraw/zinc/09/46/80/168094680.db2.gz YKBWECLSUPRXOG-SNVBAGLBSA-N 1 0 199.250 0.006 40 0 ACABRO COC(=O)C[C@@H]([NH3+])C1CCOCC1 52175681 168094866 /nfs/dbraw/zinc/09/48/66/168094866.db2.gz FWKMEQGAOKEJOT-MRVPVSSYSA-N 1 0 187.239 0.303 40 0 ACABRO COC(=O)C[C@@H](C[NH+](C)C)OC 1671841 168095230 /nfs/dbraw/zinc/09/52/30/168095230.db2.gz MHOIPGZDIYDOGZ-ZETCQYMHSA-N 1 0 175.228 0.126 40 0 ACABRO COC(=O)C[C@@H]1C[NH2+]C(C)(C)CO1 26896691 168095734 /nfs/dbraw/zinc/09/57/34/168095734.db2.gz DYUSOCVVNYMALB-SSDOTTSWSA-N 1 0 187.239 0.317 40 0 ACABRO COC(=O)CSC[C@H]1CCC[NH2+]1 43497387 168095782 /nfs/dbraw/zinc/09/57/82/168095782.db2.gz GZWLBJZRYSSCJY-SSDOTTSWSA-N 1 0 189.280 0.645 40 0 ACABRO COC(=O)C[C@H](C[NH+](C)C)OC 2042473 168096022 /nfs/dbraw/zinc/09/60/22/168096022.db2.gz MHOIPGZDIYDOGZ-SSDOTTSWSA-N 1 0 175.228 0.126 40 0 ACABRO COC(=O)C[C@H]([NH3+])C1CCOCC1 52175680 168096148 /nfs/dbraw/zinc/09/61/48/168096148.db2.gz FWKMEQGAOKEJOT-QMMMGPOBSA-N 1 0 187.239 0.303 40 0 ACABRO COC(=O)Cc1ccc(C(N)=[NH2+])cc1 83278181 168096459 /nfs/dbraw/zinc/09/64/59/168096459.db2.gz PLCASZGKJGJDJO-UHFFFAOYSA-N 1 0 192.218 0.686 40 0 ACABRO COC(=O)C[C@H](C)[NH2+]CCN(C)C 35748607 168097007 /nfs/dbraw/zinc/09/70/07/168097007.db2.gz CNZRAHNVMOZVFC-QMMMGPOBSA-N 1 0 188.271 0.089 40 0 ACABRO COC(=O)C[C@H]1C[NH2+]C(C)(C)CO1 2391754 168097124 /nfs/dbraw/zinc/09/71/24/168097124.db2.gz DYUSOCVVNYMALB-ZETCQYMHSA-N 1 0 187.239 0.317 40 0 ACABRO COC(=O)C[C@]1(O)C[NH+]2CCC1CC2 21987017 168097356 /nfs/dbraw/zinc/09/73/56/168097356.db2.gz YKBWECLSUPRXOG-JTQLQIEISA-N 1 0 199.250 0.006 40 0 ACABRO COC(=O)N(C)CCC[NH3+] 19834317 168097681 /nfs/dbraw/zinc/09/76/81/168097681.db2.gz HJAOATOMSQGQPD-UHFFFAOYSA-N 1 0 146.190 0.033 40 0 ACABRO COC(=O)N(C)[C@H]1CCC[NH2+]C1 37470247 168097891 /nfs/dbraw/zinc/09/78/91/168097891.db2.gz HTWCDYLUBVMRLT-ZETCQYMHSA-N 1 0 172.228 0.437 40 0 ACABRO COC(=O)N(C)[C@@H]1CCC[NH2+]C1 37470246 168099548 /nfs/dbraw/zinc/09/95/48/168099548.db2.gz HTWCDYLUBVMRLT-SSDOTTSWSA-N 1 0 172.228 0.437 40 0 ACABRO COC(=O)N1CCC2(CC[NH2+]CC2)C1 96157156 168100186 /nfs/dbraw/zinc/10/01/86/168100186.db2.gz FGCRPIYICNRHMY-UHFFFAOYSA-N 1 0 198.266 0.828 40 0 ACABRO COC(=O)N1C[C@@H]2C[C@H]3CC[N@@H+]3[C@H]2C1 257197832 168100230 /nfs/dbraw/zinc/10/02/30/168100230.db2.gz KHHHFVVBIGALHF-YIZRAAEISA-N 1 0 196.250 0.531 40 0 ACABRO COC(=O)N1C[C@@H]2C[C@H]3CC[N@@H+]3[C@@H]2C1 257197830 168100402 /nfs/dbraw/zinc/10/04/02/168100402.db2.gz KHHHFVVBIGALHF-DJLDLDEBSA-N 1 0 196.250 0.531 40 0 ACABRO COC(=O)N1C[C@@H]2C[C@@H]3CC[N@@H+]3[C@@H]2C1 257197831 168100997 /nfs/dbraw/zinc/10/09/97/168100997.db2.gz KHHHFVVBIGALHF-XHNCKOQMSA-N 1 0 196.250 0.531 40 0 ACABRO COC(=O)N1C[C@@H]2C[C@@H]3CC[N@@H+]3[C@H]2C1 257197829 168101216 /nfs/dbraw/zinc/10/12/16/168101216.db2.gz KHHHFVVBIGALHF-CIUDSAMLSA-N 1 0 196.250 0.531 40 0 ACABRO COC(=O)N[C@@H]1CCC[NH2+]C1 19816339 168102219 /nfs/dbraw/zinc/10/22/19/168102219.db2.gz SCUBSOQVOMVOFY-ZCFIWIBFSA-N 1 0 158.201 0.094 40 0 ACABRO COC(=O)N[C@H]1CCC[NH2+]C1 19816341 168103334 /nfs/dbraw/zinc/10/33/34/168103334.db2.gz SCUBSOQVOMVOFY-LURJTMIESA-N 1 0 158.201 0.094 40 0 ACABRO COC(=O)[C@@H](C(C)C)[NH+](C)C 22123294 168103887 /nfs/dbraw/zinc/10/38/87/168103887.db2.gz WCLAWMHDRSCPOK-SSDOTTSWSA-N 1 0 159.229 0.746 40 0 ACABRO COC(=O)Nc1ccc(C[NH3+])nc1 199824121 168104198 /nfs/dbraw/zinc/10/41/98/168104198.db2.gz WTJJQBDYQMFPNG-UHFFFAOYSA-N 1 0 181.195 0.719 40 0 ACABRO COC(=O)Nc1ccc[n+](C)c1 3304850 168104554 /nfs/dbraw/zinc/10/45/54/168104554.db2.gz JYKGQBIJMQCLKL-UHFFFAOYSA-O 1 0 167.188 0.689 40 0 ACABRO COC(=O)[C@@H](C)[C@@H]1CCCC[NH2+]1 34153566 168105069 /nfs/dbraw/zinc/10/50/69/168105069.db2.gz GCGKGAUQXYNRQR-YUMQZZPRSA-N 1 0 171.240 0.938 40 0 ACABRO COC(=O)[C@@H](C)[C@H]1CCCC[NH2+]1 34153570 168105292 /nfs/dbraw/zinc/10/52/92/168105292.db2.gz GCGKGAUQXYNRQR-JGVFFNPUSA-N 1 0 171.240 0.938 40 0 ACABRO COC(=O)[C@@H](C)O[C@H]1CCC[NH2+]C1 215550753 168105323 /nfs/dbraw/zinc/10/53/23/168105323.db2.gz RIYNWZCIAMCKLN-SFYZADRCSA-N 1 0 187.239 0.317 40 0 ACABRO COC(=O)[C@@H](C)O[C@@H]1CCC[NH2+]C1 215550664 168106409 /nfs/dbraw/zinc/10/64/09/168106409.db2.gz RIYNWZCIAMCKLN-HTQZYQBOSA-N 1 0 187.239 0.317 40 0 ACABRO COC(=O)[C@@H](O)[C@@H]([NH3+])c1ccccc1 34382953 168109126 /nfs/dbraw/zinc/10/91/26/168109126.db2.gz WZPZWAQKLOPJEL-IUCAKERBSA-N 1 0 195.218 0.220 40 0 ACABRO COC(=O)[C@@H]1C2CCC(CC2)[C@H]1[NH3+] 39219941 168109671 /nfs/dbraw/zinc/10/96/71/168109671.db2.gz KNPLGHZLVZHFSD-GEPGNKONSA-N 1 0 183.251 0.923 40 0 ACABRO COC(=O)[C@@H]1C(=O)C[C@@H]2CC[C@H]1[N@H+]2C 26894810 168109825 /nfs/dbraw/zinc/10/98/25/168109825.db2.gz WXEMSGQRTGSYOG-OOZYFLPDSA-N 1 0 197.234 0.211 40 0 ACABRO COC(=O)[C@@H]1C2CCC(CC2)[C@@H]1[NH3+] 39219939 168110107 /nfs/dbraw/zinc/11/01/07/168110107.db2.gz KNPLGHZLVZHFSD-YNTFGVKOSA-N 1 0 183.251 0.923 40 0 ACABRO COC(=O)[C@@H]1C[NH2+]C[C@@H](F)C1 79036309 168111129 /nfs/dbraw/zinc/11/11/29/168111129.db2.gz JZZXXYACSDVNCG-WDSKDSINSA-N 1 0 161.176 0.107 40 0 ACABRO COC(=O)[C@@H]1C[N@@H+]2CCC[C@H]2CO1 238850470 168111175 /nfs/dbraw/zinc/11/11/75/168111175.db2.gz BTQWSGIBAROLHY-YUMQZZPRSA-N 1 0 185.223 0.023 40 0 ACABRO COC(=O)[C@@H]1C[C@@H]1c1c[nH]cn1 225756080 168111675 /nfs/dbraw/zinc/11/16/75/168111675.db2.gz WCDZMUGDPXWHCG-NTSWFWBYSA-N 1 0 166.180 0.686 40 0 ACABRO COC(=O)[C@@H]1C[N@@H+]2CC[C@@H]1C2 3780438 168111874 /nfs/dbraw/zinc/11/18/74/168111874.db2.gz LVBCACDXSOCLCG-RNFRBKRXSA-N 1 0 155.197 0.111 40 0 ACABRO COC(=O)[C@@H]1C[NH2+]C[C@@H]1C(F)(F)F 22200429 168111964 /nfs/dbraw/zinc/11/19/64/168111964.db2.gz PKIKQIJAGVYORC-UHNVWZDZSA-N 1 0 197.156 0.557 40 0 ACABRO COC(=O)[C@@H]1C[C@H](C)C[NH2+]1 32228291 168112190 /nfs/dbraw/zinc/11/21/90/168112190.db2.gz SYHDOELXGHCIOB-WDSKDSINSA-N 1 0 143.186 0.157 40 0 ACABRO COC(=O)[C@@H]1C[NH2+]C[C@H](F)C1 79036318 168112638 /nfs/dbraw/zinc/11/26/38/168112638.db2.gz JZZXXYACSDVNCG-NTSWFWBYSA-N 1 0 161.176 0.107 40 0 ACABRO COC(=O)[C@@H]1C[C@H]2CC[C@@H]1[NH2+]C2 34354608 168112974 /nfs/dbraw/zinc/11/29/74/168112974.db2.gz ZIUUUKKAMFKVCY-PRJMDXOYSA-N 1 0 169.224 0.548 40 0 ACABRO COC(=O)[C@@H]1[C@@H]2CC[C@H]1C[NH2+]C2 253182206 168113425 /nfs/dbraw/zinc/11/34/25/168113425.db2.gz IISXRNXZCJZRMT-RNLVFQAGSA-N 1 0 169.224 0.405 40 0 ACABRO COC(=O)[C@@H]1C[C@H]2C[C@@H](O)C[C@@H](C1)[NH2+]2 265540968 168113623 /nfs/dbraw/zinc/11/36/23/168113623.db2.gz WYGVLWZTSKDIMA-WKALFLHCSA-N 1 0 199.250 0.051 40 0 ACABRO COC(=O)[C@@H]1C[C@H]2CC(=O)C[C@@H](C1)[NH2+]2 265540763 168113777 /nfs/dbraw/zinc/11/37/77/168113777.db2.gz SNKPKPDVRHEYCW-RNLVFQAGSA-N 1 0 197.234 0.259 40 0 ACABRO COC(=O)[C@@H]1[NH2+]CCC1(C)C 210182293 168113820 /nfs/dbraw/zinc/11/38/20/168113820.db2.gz AJFBTXPJZYQWJB-LURJTMIESA-N 1 0 157.213 0.548 40 0 ACABRO COC(=O)[C@@H]1[C@@H]2CCC[NH2+][C@@H]21 82406708 168113853 /nfs/dbraw/zinc/11/38/53/168113853.db2.gz UZUQEDOJHUVIDO-XVMARJQXSA-N 1 0 155.197 0.157 40 0 ACABRO COC(=O)[C@@H]1[NH2+][C@H]2CC[C@@H]1C2 39115620 168114180 /nfs/dbraw/zinc/11/41/80/168114180.db2.gz HPVCCAYXVXMOOP-DSYKOEDSSA-N 1 0 155.197 0.300 40 0 ACABRO COC(=O)[C@@H]1[C@@H]2C=C[C@@H](C2)[C@@H]1[NH3+] 88190082 168114249 /nfs/dbraw/zinc/11/42/49/168114249.db2.gz JPBJMTQAACXLEW-CWKFCGSDSA-N 1 0 167.208 0.309 40 0 ACABRO COC(=O)[C@@H]1C[C@H]2C[C@H](O)C[C@@H](C1)[NH2+]2 265540967 168114395 /nfs/dbraw/zinc/11/43/95/168114395.db2.gz WYGVLWZTSKDIMA-SPJNRGJMSA-N 1 0 199.250 0.051 40 0 ACABRO COC(=O)[C@H](C(C)C)[NH+](C)C 22123297 168114763 /nfs/dbraw/zinc/11/47/63/168114763.db2.gz WCLAWMHDRSCPOK-ZETCQYMHSA-N 1 0 159.229 0.746 40 0 ACABRO COC(=O)[C@@]1([NH3+])CC[C@H]1C(C)C 242495751 168114868 /nfs/dbraw/zinc/11/48/68/168114868.db2.gz GPHYJXYHCLYUCD-IONNQARKSA-N 1 0 171.240 0.923 40 0 ACABRO COC(=O)[C@@]1([NH3+])CC[C@@H]1C(C)C 242495753 168115529 /nfs/dbraw/zinc/11/55/29/168115529.db2.gz GPHYJXYHCLYUCD-VXNVDRBHSA-N 1 0 171.240 0.923 40 0 ACABRO COC(=O)[C@@]12CCCC[C@@H]1C[NH2+]C2 238851145 168115681 /nfs/dbraw/zinc/11/56/81/168115681.db2.gz FJDHBNIQGCUZSC-PSASIEDQSA-N 1 0 183.251 0.939 40 0 ACABRO COC(=O)[C@@]12CCCC[C@H]1C[NH2+]C2 307387886 168115878 /nfs/dbraw/zinc/11/58/78/168115878.db2.gz FJDHBNIQGCUZSC-WCBMZHEXSA-N 1 0 183.251 0.939 40 0 ACABRO COC(=O)[C@H](C)O[C@H]1CCC[NH2+]C1 215550712 168116780 /nfs/dbraw/zinc/11/67/80/168116780.db2.gz RIYNWZCIAMCKLN-YUMQZZPRSA-N 1 0 187.239 0.317 40 0 ACABRO COC(=O)[C@H](C)[C@@H](C)[NH3+] 39391210 168117029 /nfs/dbraw/zinc/11/70/29/168117029.db2.gz RNMOPCBIOYTHPD-RFZPGFLSSA-N 1 0 131.175 0.143 40 0 ACABRO COC(=O)[C@H](C)O[C@@H]1CCC[NH2+]C1 215550620 168117819 /nfs/dbraw/zinc/11/78/19/168117819.db2.gz RIYNWZCIAMCKLN-JGVFFNPUSA-N 1 0 187.239 0.317 40 0 ACABRO COC(=O)[C@H](C)[C@@H]1CCCC[NH2+]1 34153568 168118405 /nfs/dbraw/zinc/11/84/05/168118405.db2.gz GCGKGAUQXYNRQR-SFYZADRCSA-N 1 0 171.240 0.938 40 0 ACABRO COC(=O)[C@H](C)[C@H]1CCCC[NH2+]1 34153572 168119283 /nfs/dbraw/zinc/11/92/83/168119283.db2.gz GCGKGAUQXYNRQR-HTQZYQBOSA-N 1 0 171.240 0.938 40 0 ACABRO COC(=O)[C@H]1C2CCC(CC2)[C@H]1[NH3+] 39219942 168120389 /nfs/dbraw/zinc/12/03/89/168120389.db2.gz KNPLGHZLVZHFSD-ABIFROTESA-N 1 0 183.251 0.923 40 0 ACABRO COC(=O)[C@H]1C[NH2+]C[C@H](F)C1 79036314 168122249 /nfs/dbraw/zinc/12/22/49/168122249.db2.gz JZZXXYACSDVNCG-PHDIDXHHSA-N 1 0 161.176 0.107 40 0 ACABRO COC(=O)[C@H]1C[C@H]2C[C@@H](O)C[C@@H](C1)[NH2+]2 265540964 168122478 /nfs/dbraw/zinc/12/24/78/168122478.db2.gz WYGVLWZTSKDIMA-FOVOQCRYSA-N 1 0 199.250 0.051 40 0 ACABRO COC(=O)[C@H]1C[NH2+]C[C@@H](F)C1 79036305 168122489 /nfs/dbraw/zinc/12/24/89/168122489.db2.gz JZZXXYACSDVNCG-RITPCOANSA-N 1 0 161.176 0.107 40 0 ACABRO COC(=O)[C@H]1C[C@H]2C[C@H](O)C[C@@H](C1)[NH2+]2 265540965 168122565 /nfs/dbraw/zinc/12/25/65/168122565.db2.gz WYGVLWZTSKDIMA-GJFBTZRYSA-N 1 0 199.250 0.051 40 0 ACABRO COC(=O)[C@H]1C[NH2+]C[C@@H]1C1CC1 143994701 168122856 /nfs/dbraw/zinc/12/28/56/168122856.db2.gz HCMJOTMAYTXGHE-SFYZADRCSA-N 1 0 169.224 0.405 40 0 ACABRO COC(=O)[C@H]1C[NH2+]C[C@H]1C(F)(F)F 22200437 168123187 /nfs/dbraw/zinc/12/31/87/168123187.db2.gz PKIKQIJAGVYORC-CRCLSJGQSA-N 1 0 197.156 0.557 40 0 ACABRO COC(=O)[C@H]1C[C@H]2CC(=O)C[C@@H](C1)[NH2+]2 265540766 168123212 /nfs/dbraw/zinc/12/32/12/168123212.db2.gz SNKPKPDVRHEYCW-WHUPJOBBSA-N 1 0 197.234 0.259 40 0 ACABRO COC(=O)[C@H]1C[C@H]2CC[C@@H]1[NH2+]C2 34354610 168123247 /nfs/dbraw/zinc/12/32/47/168123247.db2.gz ZIUUUKKAMFKVCY-CSMHCCOUSA-N 1 0 169.224 0.548 40 0 ACABRO COC(=O)[C@H]1C[C@H]2CC[C@@H]1[NH2+]2 83823711 168123364 /nfs/dbraw/zinc/12/33/64/168123364.db2.gz DQASNVBNVNCIGT-VQVTYTSYSA-N 1 0 155.197 0.300 40 0 ACABRO COC(=O)[C@H]1[NH2+][C@@H]2CC[C@H]1C2 26475275 168123961 /nfs/dbraw/zinc/12/39/61/168123961.db2.gz HPVCCAYXVXMOOP-XVMARJQXSA-N 1 0 155.197 0.300 40 0 ACABRO COC(=O)[C@H]1[C@@H]2C=C[C@@H](C2)[C@@H]1[NH3+] 88190083 168124603 /nfs/dbraw/zinc/12/46/03/168124603.db2.gz JPBJMTQAACXLEW-KVPKETBZSA-N 1 0 167.208 0.309 40 0 ACABRO COC(=O)[C@H]1[NH2+][C@H]2CC[C@@H]1C2 26475266 168124757 /nfs/dbraw/zinc/12/47/57/168124757.db2.gz HPVCCAYXVXMOOP-VQVTYTSYSA-N 1 0 155.197 0.300 40 0 in-vitro ACABRO COC(=O)[C@H]1[NH2+]CCC1(C)C 39057976 168124874 /nfs/dbraw/zinc/12/48/74/168124874.db2.gz AJFBTXPJZYQWJB-ZCFIWIBFSA-N 1 0 157.213 0.548 40 0 ACABRO COC(=O)[C@]12CCCC[C@@H]1C[NH2+]C2 307387884 168125360 /nfs/dbraw/zinc/12/53/60/168125360.db2.gz FJDHBNIQGCUZSC-SCZZXKLOSA-N 1 0 183.251 0.939 40 0 ACABRO COC(=O)[C@]12CCCC[C@H]1C[NH2+]C2 307387887 168125536 /nfs/dbraw/zinc/12/55/36/168125536.db2.gz FJDHBNIQGCUZSC-WPRPVWTQSA-N 1 0 183.251 0.939 40 0 ACABRO COC(=O)[C@]1([NH3+])CC[C@@H]1C(C)C 242495748 168125591 /nfs/dbraw/zinc/12/55/91/168125591.db2.gz GPHYJXYHCLYUCD-APPZFPTMSA-N 1 0 171.240 0.923 40 0 ACABRO COC(=O)[C@]1([NH3+])CC[C@H]1C(C)C 242495750 168125637 /nfs/dbraw/zinc/12/56/37/168125637.db2.gz GPHYJXYHCLYUCD-CBAPKCEASA-N 1 0 171.240 0.923 40 0 ACABRO COC(=O)c1cc(C(N)=[NH2+])cs1 223179429 168126382 /nfs/dbraw/zinc/12/63/82/168126382.db2.gz JZJZBAGFXMCDRX-UHFFFAOYSA-N 1 0 184.220 0.819 40 0 ACABRO COC(=O)c1cc([C@@H]2CCC[NH2+]2)[nH]n1 96516151 168130766 /nfs/dbraw/zinc/13/07/66/168130766.db2.gz ZMIUNCRGGSGNGX-LURJTMIESA-N 1 0 195.222 0.621 40 0 ACABRO COC(=O)c1cc([C@H]2CCC[NH2+]2)[nH]n1 96516152 168130948 /nfs/dbraw/zinc/13/09/48/168130948.db2.gz ZMIUNCRGGSGNGX-ZCFIWIBFSA-N 1 0 195.222 0.621 40 0 ACABRO COC(=O)c1ccc[nH+]c1NN 79438389 168134703 /nfs/dbraw/zinc/13/47/03/168134703.db2.gz KFYDOXWHUCIOKW-UHFFFAOYSA-N 1 0 167.168 0.154 40 0 ACABRO COC(=O)c1cnccc1C[NH3+] 95933598 168135649 /nfs/dbraw/zinc/13/56/49/168135649.db2.gz CXWHIGAMXZYKTC-UHFFFAOYSA-N 1 0 166.180 0.327 40 0 ACABRO COC(=O)c1cnc2c(c1)CC[NH2+]C2 51951673 168136318 /nfs/dbraw/zinc/13/63/18/168136318.db2.gz RWKGYDMSJZUVNO-UHFFFAOYSA-N 1 0 192.218 0.514 40 0 ACABRO COC(=O)c1cnc2c(c1)C[NH2+]CC2 95635303 168136377 /nfs/dbraw/zinc/13/63/77/168136377.db2.gz RHAYKLMVCWCFAW-UHFFFAOYSA-N 1 0 192.218 0.514 40 0 in-vitro ACABRO COC(=O)c1coc(CC[NH3+])c1 217703410 168136659 /nfs/dbraw/zinc/13/66/59/168136659.db2.gz GMBRRAUEMOITBV-UHFFFAOYSA-N 1 0 169.180 0.567 40 0 ACABRO COC(=O)c1ncccc1C[NH3+] 98179840 168137240 /nfs/dbraw/zinc/13/72/40/168137240.db2.gz RXDAIZBHOROSTB-UHFFFAOYSA-N 1 0 166.180 0.327 40 0 ACABRO COC(CNC1=[NH+]CCCC1)OC 40163962 168140058 /nfs/dbraw/zinc/14/00/58/168140058.db2.gz WGTNKGSYMHLGSQ-UHFFFAOYSA-N 1 0 186.255 0.777 40 0 ACABRO COC(CCC(N)=[NH2+])OC 6380084 168140439 /nfs/dbraw/zinc/14/04/39/168140439.db2.gz DCKWBNDRXAUQDY-UHFFFAOYSA-N 1 0 146.190 0.321 40 0 ACABRO COC(CCCC[NH3+])OC 44470048 168140869 /nfs/dbraw/zinc/14/08/69/168140869.db2.gz QFHXMRXYGMDDIK-UHFFFAOYSA-N 1 0 147.218 0.734 40 0 ACABRO COC(C[NH+](C)C)(OC)OC 59457643 168141256 /nfs/dbraw/zinc/14/12/56/168141256.db2.gz JBBMILXFFYFRSR-UHFFFAOYSA-N 1 0 163.217 0.141 40 0 ACABRO COC(OC)[C@H]([NH3+])c1cccnc1 86451855 168142419 /nfs/dbraw/zinc/14/24/19/168142419.db2.gz HNEFFJVOCXSQDB-MRVPVSSYSA-N 1 0 182.223 0.700 40 0 in-vitro ACABRO COC(OC)[C@@H]([NH3+])c1cccnc1 86451856 168142608 /nfs/dbraw/zinc/14/26/08/168142608.db2.gz HNEFFJVOCXSQDB-QMMMGPOBSA-N 1 0 182.223 0.700 40 0 in-vitro ACABRO COC(OC)C1CC[NH2+]CC1 26896055 168142774 /nfs/dbraw/zinc/14/27/74/168142774.db2.gz XYPNDIREOHZKFS-UHFFFAOYSA-N 1 0 159.229 0.605 40 0 ACABRO COC1(OC)CC[NH2+]C[C@H]1F 39089012 168143320 /nfs/dbraw/zinc/14/33/20/168143320.db2.gz IYXSMDOXDOXMLI-ZCFIWIBFSA-N 1 0 163.192 0.307 40 0 ACABRO COC1(OC)CC[C@@H]1C[NH3+] 238361454 168143384 /nfs/dbraw/zinc/14/33/84/168143384.db2.gz MKADXYVJQYPTHH-ZCFIWIBFSA-N 1 0 145.202 0.344 40 0 ACABRO COC1(CO)CC[NH+](C)CC1 43220628 168143489 /nfs/dbraw/zinc/14/34/89/168143489.db2.gz BEFRSOORJLKENY-UHFFFAOYSA-N 1 0 159.229 0.090 40 0 in-vitro ACABRO COC1(c2cnn(C)c2)CC[NH2+]CC1 96525681 168143711 /nfs/dbraw/zinc/14/37/11/168143711.db2.gz NDHRCMIPMXTURD-UHFFFAOYSA-N 1 0 195.266 0.645 40 0 ACABRO COC1([NH3+])CC1 34446369 168143929 /nfs/dbraw/zinc/14/39/29/168143929.db2.gz WTLDDMZDICPROB-UHFFFAOYSA-N 1 0 87.122 0.082 40 0 ACABRO COC1(OC)CC[NH2+]C[C@@H]1F 39089011 168143984 /nfs/dbraw/zinc/14/39/84/168143984.db2.gz IYXSMDOXDOXMLI-LURJTMIESA-N 1 0 163.192 0.307 40 0 ACABRO COC1(OC)CC[C@H]1C[NH3+] 238361589 168144019 /nfs/dbraw/zinc/14/40/19/168144019.db2.gz MKADXYVJQYPTHH-LURJTMIESA-N 1 0 145.202 0.344 40 0 ACABRO COC12CC[NH+](CC1)CC2 38886825 168144513 /nfs/dbraw/zinc/14/45/13/168144513.db2.gz YAZVALIFWKLNDA-UHFFFAOYSA-N 1 0 141.214 0.871 40 0 ACABRO COC1CCN(C2C[NH2+]C2)CC1 54931419 168145393 /nfs/dbraw/zinc/14/53/93/168145393.db2.gz WSQRFHDHJUHBIQ-UHFFFAOYSA-N 1 0 170.256 0.069 40 0 ACABRO COC1CCC(NC(=O)C[NH3+])CC1 79392023 168145646 /nfs/dbraw/zinc/14/56/46/168145646.db2.gz SGIBWRFAIDJXST-UHFFFAOYSA-N 1 0 186.255 0.019 40 0 ACABRO COC1=[N+](C)CCCC1 1719643 168146396 /nfs/dbraw/zinc/14/63/96/168146396.db2.gz ZFOWUIJFWFKDND-UHFFFAOYSA-N 1 0 128.195 0.858 40 0 ACABRO COC1CCC([NH2+]CCO)CC1 79391962 168146474 /nfs/dbraw/zinc/14/64/74/168146474.db2.gz SSNQQMMAGJPTAQ-UHFFFAOYSA-N 1 0 173.256 0.526 40 0 ACABRO COC1CC[NH+](CCO)CC1 35118737 168146480 /nfs/dbraw/zinc/14/64/80/168146480.db2.gz RRJKFKSUZAWGHA-UHFFFAOYSA-N 1 0 159.229 0.090 40 0 ACABRO COC1CCC([NH2+]CCN)CC1 79391994 168146505 /nfs/dbraw/zinc/14/65/05/168146505.db2.gz VCHGGXYASKOEAO-UHFFFAOYSA-N 1 0 172.272 0.492 40 0 ACABRO COC1C[C@H]2COC[C@@H](C1)[NH2+]2 96252494 168147128 /nfs/dbraw/zinc/14/71/28/168147128.db2.gz IMHDLLOBIMXEJZ-DHBOJHSNSA-N 1 0 157.213 0.152 40 0 ACABRO C[NH2+][C@@H]1CCC[C@H]1O 37689580 168041655 /nfs/dbraw/zinc/04/16/55/168041655.db2.gz YAEYCYRQJINORB-PHDIDXHHSA-N 1 0 115.176 0.119 40 0 ACABRO C[NH2+][C@@H]1CCCC[C@@H]1N(C)C(C)=O 79438072 168041729 /nfs/dbraw/zinc/04/17/29/168041729.db2.gz KNQBLHVHXBCSEM-ZJUUUORDSA-N 1 0 184.283 0.995 40 0 ACABRO C[NH2+][C@@H]1CCCC[C@H]1N(C)C(C)=O 79438066 168041771 /nfs/dbraw/zinc/04/17/71/168041771.db2.gz KNQBLHVHXBCSEM-NXEZZACHSA-N 1 0 184.283 0.995 40 0 ACABRO COCC(=O)NC1C[C@@H]2CC[C@H](C1)[NH2+]2 48631757 168148207 /nfs/dbraw/zinc/14/82/07/168148207.db2.gz BKYXWVQWWJTBDD-JVHMLUBASA-N 1 0 198.266 0.032 40 0 ACABRO COCC(=O)NC1CCC([NH3+])CC1 48631593 168148432 /nfs/dbraw/zinc/14/84/32/168148432.db2.gz SCLWTHCFOIFAIL-UHFFFAOYSA-N 1 0 186.255 0.019 40 0 ACABRO COCC(=O)N[C@H]1CC[C@H]([NH3+])CC1 100809679 168149082 /nfs/dbraw/zinc/14/90/82/168149082.db2.gz SCLWTHCFOIFAIL-OCAPTIKFSA-N 1 0 186.255 0.019 40 0 ACABRO COCC1CCN(CC[NH3+])CC1 69631319 168150203 /nfs/dbraw/zinc/15/02/03/168150203.db2.gz ZGVGQZCAVKCCJJ-UHFFFAOYSA-N 1 0 172.272 0.304 40 0 ACABRO COCC1CC[NH+](CCO)CC1 70533859 168151116 /nfs/dbraw/zinc/15/11/16/168151116.db2.gz CAVZXTBNONQSOV-UHFFFAOYSA-N 1 0 173.256 0.337 40 0 ACABRO COCCCC[NH+](C)C 39398633 168152540 /nfs/dbraw/zinc/15/25/40/168152540.db2.gz ZNPJKSCIHJSEQZ-UHFFFAOYSA-N 1 0 131.219 0.975 40 0 ACABRO COCCCC[NH2+]Cc1cnn(C)c1 44350553 168152732 /nfs/dbraw/zinc/15/27/32/168152732.db2.gz LJZITEZVYSWNKR-UHFFFAOYSA-N 1 0 197.282 0.936 40 0 ACABRO COCCCC(=O)C[NH2+]C(C)C 1685895 168153025 /nfs/dbraw/zinc/15/30/25/168153025.db2.gz SKSRXOICKMLQFY-UHFFFAOYSA-N 1 0 173.256 0.980 40 0 ACABRO COCCCN1CC[NH2+][C@@H]2CCC[C@H]21 218839966 168153943 /nfs/dbraw/zinc/15/39/43/168153943.db2.gz FLGLOTBNDQGMIQ-GHMZBOCLSA-N 1 0 198.310 0.849 40 0 ACABRO COCCCN1CC[NH2+][C@H]2CCC[C@H]21 218840037 168154722 /nfs/dbraw/zinc/15/47/22/168154722.db2.gz FLGLOTBNDQGMIQ-WDEREUQCSA-N 1 0 198.310 0.849 40 0 ACABRO COCCC[NH2+]C1CCOCC1 36304371 168155140 /nfs/dbraw/zinc/15/51/40/168155140.db2.gz VHNGLSRTRRRWBL-UHFFFAOYSA-N 1 0 173.256 0.792 40 0 ACABRO COCCC[NH2+]C[C@H](C)C(=O)OC 35133532 168155748 /nfs/dbraw/zinc/15/57/48/168155748.db2.gz BQIHRRHEULGBDN-QMMMGPOBSA-N 1 0 189.255 0.422 40 0 ACABRO COCCC[NH2+]Cc1ccn(C)n1 112337581 168155760 /nfs/dbraw/zinc/15/57/60/168155760.db2.gz NZXHFAZIRXQWRM-UHFFFAOYSA-N 1 0 183.255 0.546 40 0 ACABRO COCCC[NH2+][C@H](C)CC(=O)OC 35748877 168155783 /nfs/dbraw/zinc/15/57/83/168155783.db2.gz ICZMNBTYQXNQEP-MRVPVSSYSA-N 1 0 189.255 0.564 40 0 ACABRO COCCC[NH2+]CCCN1CC1 1726563 168155811 /nfs/dbraw/zinc/15/58/11/168155811.db2.gz QNRNAMYVFIAJIZ-UHFFFAOYSA-N 1 0 172.272 0.318 40 0 ACABRO COCCC[NH2+][C@@H](C)CC(=O)OC 35748875 168156104 /nfs/dbraw/zinc/15/61/04/168156104.db2.gz ICZMNBTYQXNQEP-QMMMGPOBSA-N 1 0 189.255 0.564 40 0 ACABRO COCCC[NH2+]Cc1cc(C)nn1C 84243802 168156199 /nfs/dbraw/zinc/15/61/99/168156199.db2.gz FJKVIVOEGXKUGY-UHFFFAOYSA-N 1 0 197.282 0.855 40 0 ACABRO COCCC[NH2+]Cc1cn(C)nc1C 122257488 168156258 /nfs/dbraw/zinc/15/62/58/168156258.db2.gz SHRYJXHJPPVWIN-UHFFFAOYSA-N 1 0 197.282 0.855 40 0 ACABRO COCCC[NH2+]Cc1ccnn1C 36901235 168156274 /nfs/dbraw/zinc/15/62/74/168156274.db2.gz AMFWAGLGWCZNLU-UHFFFAOYSA-N 1 0 183.255 0.546 40 0 ACABRO COCCCOC1CC2(C[NH2+]C2)C1 96509169 168156356 /nfs/dbraw/zinc/15/63/56/168156356.db2.gz BNJBCDGVZBAHCF-UHFFFAOYSA-N 1 0 185.267 0.792 40 0 ACABRO COCCC[NH2+]C[C@@H](C)C(=O)OC 35133533 168156655 /nfs/dbraw/zinc/15/66/55/168156655.db2.gz BQIHRRHEULGBDN-MRVPVSSYSA-N 1 0 189.255 0.422 40 0 ACABRO COCCC[NH2+]Cc1c(C)cnn1C 256054366 168156727 /nfs/dbraw/zinc/15/67/27/168156727.db2.gz WAARWXSYFRNUBK-UHFFFAOYSA-N 1 0 197.282 0.855 40 0 ACABRO COCCC[NH2+][C@@H]1CCCC[C@@H]1O 37490669 168156812 /nfs/dbraw/zinc/15/68/12/168156812.db2.gz OMPZXTPMUUMSHF-ZJUUUORDSA-N 1 0 187.283 0.916 40 0 ACABRO COCCC[NH2+]Cc1cncnc1 54767114 168156999 /nfs/dbraw/zinc/15/69/99/168156999.db2.gz MIPJYLPTJOIUJK-UHFFFAOYSA-N 1 0 181.239 0.603 40 0 ACABRO COCCC[NH2+]Cc1cnc(N)nc1 62717404 168157013 /nfs/dbraw/zinc/15/70/13/168157013.db2.gz MLOSCSRLWYQOPV-UHFFFAOYSA-N 1 0 196.254 0.185 40 0 ACABRO COCCC[NH2+]Cc1cnn(C)c1 20142829 168157024 /nfs/dbraw/zinc/15/70/24/168157024.db2.gz NPXQEAAOFVXGIS-UHFFFAOYSA-N 1 0 183.255 0.546 40 0 ACABRO COCCC[NH2+]Cc1cnn(C)c1C 86551885 168157161 /nfs/dbraw/zinc/15/71/61/168157161.db2.gz BRNAELZLSQPMPZ-UHFFFAOYSA-N 1 0 197.282 0.855 40 0 ACABRO COCCC[C@@H](O)C[NH2+]C(C)C 5455506 168157378 /nfs/dbraw/zinc/15/73/78/168157378.db2.gz FSFAZMPQPPVDQZ-SECBINFHSA-N 1 0 175.272 0.772 40 0 ACABRO COCCC[C@H](O)C[NH2+]C(C)C 1705414 168157465 /nfs/dbraw/zinc/15/74/65/168157465.db2.gz FSFAZMPQPPVDQZ-VIFPVBQESA-N 1 0 175.272 0.772 40 0 ACABRO COCCCn1cccc1C[NH3+] 85581498 168157841 /nfs/dbraw/zinc/15/78/41/168157841.db2.gz AIIJGMCCGDZPCG-UHFFFAOYSA-N 1 0 168.240 0.983 40 0 ACABRO COCC[N@@H+]1C[C@@H](O)C[C@@H]1C(C)C 217883981 168162439 /nfs/dbraw/zinc/16/24/39/168162439.db2.gz DZMFLOVSARDZRN-VHSXEESVSA-N 1 0 187.283 0.724 40 0 ACABRO COCC[N@@H+]1C[C@H](O)C[C@H]1C 252516425 168162470 /nfs/dbraw/zinc/16/24/70/168162470.db2.gz SKSGRCRZAICPBH-HTQZYQBOSA-N 1 0 159.229 0.088 40 0 ACABRO COCCN1CC[NH2+]CC1(C)C 62566718 168162637 /nfs/dbraw/zinc/16/26/37/168162637.db2.gz FRRWUWUUYVIWTH-UHFFFAOYSA-N 1 0 172.272 0.317 40 0 ACABRO COCCNC(=O)CCCCC[NH3+] 19505256 168162994 /nfs/dbraw/zinc/16/29/94/168162994.db2.gz BEAAHUGVCPIICO-UHFFFAOYSA-N 1 0 188.271 0.268 40 0 ACABRO COCC[N@@H+]1C[C@H](O)C[C@@H]1C(C)C 217884029 168163046 /nfs/dbraw/zinc/16/30/46/168163046.db2.gz DZMFLOVSARDZRN-NXEZZACHSA-N 1 0 187.283 0.724 40 0 ACABRO COCCN1CC[C@@H]([NH3+])[C@@H](F)C1 242701910 168163076 /nfs/dbraw/zinc/16/30/76/168163076.db2.gz WRGAGXKXGAGBPZ-JGVFFNPUSA-N 1 0 176.235 0.004 40 0 ACABRO COCCN1CC[C@H]([NH3+])[C@@H](F)C1 242701912 168163206 /nfs/dbraw/zinc/16/32/06/168163206.db2.gz WRGAGXKXGAGBPZ-YUMQZZPRSA-N 1 0 176.235 0.004 40 0 ACABRO COCCN1CC[NH2+][C@@H]2CCCC[C@H]21 218829266 168163466 /nfs/dbraw/zinc/16/34/66/168163466.db2.gz ZDFKEJGHNISBGQ-GHMZBOCLSA-N 1 0 198.310 0.849 40 0 ACABRO COCC[N@@H+]1CC[C@]2(CCCO2)C1 96051032 168163496 /nfs/dbraw/zinc/16/34/96/168163496.db2.gz LDGQWOYYJVJKNQ-SNVBAGLBSA-N 1 0 185.267 0.888 40 0 ACABRO COCCN1CC[C@H]([NH3+])[C@H](F)C1 242701911 168163505 /nfs/dbraw/zinc/16/35/05/168163505.db2.gz WRGAGXKXGAGBPZ-SFYZADRCSA-N 1 0 176.235 0.004 40 0 ACABRO COCC[N@@H+]1C[C@@H](O)C[C@H]1C 252516426 168163759 /nfs/dbraw/zinc/16/37/59/168163759.db2.gz SKSGRCRZAICPBH-SFYZADRCSA-N 1 0 159.229 0.088 40 0 ACABRO COCC[N@@H+]1C[C@H](O)C[C@@H]1C 217872308 168163982 /nfs/dbraw/zinc/16/39/82/168163982.db2.gz SKSGRCRZAICPBH-JGVFFNPUSA-N 1 0 159.229 0.088 40 0 ACABRO COCC[N@@H+]1C[C@@H](O)C[C@@H]1C 217872249 168164058 /nfs/dbraw/zinc/16/40/58/168164058.db2.gz SKSGRCRZAICPBH-YUMQZZPRSA-N 1 0 159.229 0.088 40 0 ACABRO COCCN1CC[NH2+][C@@H]2CCC[C@H]21 218840652 168164249 /nfs/dbraw/zinc/16/42/49/168164249.db2.gz JNJVAMNNEYJKDH-NXEZZACHSA-N 1 0 184.283 0.459 40 0 ACABRO COCCN1CC[NH2+][C@H]2CCC[C@H]21 218840727 168164284 /nfs/dbraw/zinc/16/42/84/168164284.db2.gz JNJVAMNNEYJKDH-VHSXEESVSA-N 1 0 184.283 0.459 40 0 ACABRO COCCN1CCC[C@]12CCC[NH2+]C2 96203219 168164507 /nfs/dbraw/zinc/16/45/07/168164507.db2.gz PBCOVPLVONZEHA-NSHDSACASA-N 1 0 198.310 0.851 40 0 ACABRO COCCN1CC[NH2+][C@H]2CCCC[C@H]21 218829344 168164581 /nfs/dbraw/zinc/16/45/81/168164581.db2.gz ZDFKEJGHNISBGQ-WDEREUQCSA-N 1 0 198.310 0.849 40 0 ACABRO COCC[N@@H+]1CC[C@@]2(CCCO2)C1 96051033 168164911 /nfs/dbraw/zinc/16/49/11/168164911.db2.gz LDGQWOYYJVJKNQ-JTQLQIEISA-N 1 0 185.267 0.888 40 0 ACABRO COCCN1CC[C@@H]([NH3+])[C@H](F)C1 242701909 168164957 /nfs/dbraw/zinc/16/49/57/168164957.db2.gz WRGAGXKXGAGBPZ-HTQZYQBOSA-N 1 0 176.235 0.004 40 0 ACABRO COCC[NH2+]CC1CCOCC1 52171688 168165980 /nfs/dbraw/zinc/16/59/80/168165980.db2.gz RFPKSVKXVIYDDV-UHFFFAOYSA-N 1 0 173.256 0.649 40 0 ACABRO COCC[NH2+]CCc1ccccn1 20049643 168166100 /nfs/dbraw/zinc/16/61/00/168166100.db2.gz ZJESPSSPOCSRRK-UHFFFAOYSA-N 1 0 180.251 0.860 40 0 ACABRO COCC[NH2+]CCC(F)F 53302809 168166181 /nfs/dbraw/zinc/16/61/81/168166181.db2.gz GTVZKZGVKFBRHH-UHFFFAOYSA-N 1 0 153.172 0.878 40 0 ACABRO COCC[NH2+]C[C@H](C)C(=O)OC 35133471 168166215 /nfs/dbraw/zinc/16/62/15/168166215.db2.gz PHCITNZGUQHTEE-ZETCQYMHSA-N 1 0 175.228 0.032 40 0 ACABRO COCC[NH2+]C1CCC1 44479844 168166404 /nfs/dbraw/zinc/16/64/04/168166404.db2.gz ACLCKCAEWMDACW-UHFFFAOYSA-N 1 0 129.203 0.775 40 0 ACABRO COCC[NH2+]C[C@@H](C)C(=O)OC 35133472 168166617 /nfs/dbraw/zinc/16/66/17/168166617.db2.gz PHCITNZGUQHTEE-SSDOTTSWSA-N 1 0 175.228 0.032 40 0 ACABRO COCC[NH2+]Cc1c(C)cnn1C 256055146 168166648 /nfs/dbraw/zinc/16/66/48/168166648.db2.gz ZJPMXYPINQBFGN-UHFFFAOYSA-N 1 0 183.255 0.465 40 0 ACABRO COCC[NH2+]Cc1ccc[nH]1 45205819 168167212 /nfs/dbraw/zinc/16/72/12/168167212.db2.gz PCHDCWBNEFXQDG-UHFFFAOYSA-N 1 0 154.213 0.751 40 0 ACABRO COCC[NH2+]Cc1cn(C)nc1C 11920324 168167297 /nfs/dbraw/zinc/16/72/97/168167297.db2.gz LDKHTUQSNJBXJI-UHFFFAOYSA-N 1 0 183.255 0.465 40 0 ACABRO COCC[NH2+][C@H](C)CC(=O)OC 35747530 168167534 /nfs/dbraw/zinc/16/75/34/168167534.db2.gz YAXHUZVIOQAVNS-SSDOTTSWSA-N 1 0 175.228 0.174 40 0 ACABRO COCC[NH2+][C@H]1CCCC[C@H]1[NH3+] 218853840 168167550 /nfs/dbraw/zinc/16/75/50/168167550.db2.gz OPCOFRBPLYYDPR-BDAKNGLRSA-N 1 0 172.272 0.492 40 0 ACABRO COCC[NH2+]Cc1ccn(C)n1 70621316 168167697 /nfs/dbraw/zinc/16/76/97/168167697.db2.gz TZVJZNLQHNMAKQ-UHFFFAOYSA-N 1 0 169.228 0.156 40 0 ACABRO COCC[NH2+][C@H]1CCC[C@H]1[NH3+] 218870891 168167798 /nfs/dbraw/zinc/16/77/98/168167798.db2.gz NRZSYEZHEQNCBW-SFYZADRCSA-N 1 0 158.245 0.102 40 0 ACABRO COCC[NH2+][C@H]1CCCC[C@@H]1[NH3+] 218853694 168167950 /nfs/dbraw/zinc/16/79/50/168167950.db2.gz OPCOFRBPLYYDPR-IUCAKERBSA-N 1 0 172.272 0.492 40 0 ACABRO COCCNc1cc(N)cc[nH+]1 43568201 168168257 /nfs/dbraw/zinc/16/82/57/168168257.db2.gz PPWJNMYTANXPAA-UHFFFAOYSA-N 1 0 167.212 0.722 40 0 in-vitro ACABRO COCC[NH2+][C@@H]1CCCC[C@@H]1O 37490559 168168519 /nfs/dbraw/zinc/16/85/19/168168519.db2.gz PYYBPVQMJOOWNO-BDAKNGLRSA-N 1 0 173.256 0.526 40 0 ACABRO COCC[NH2+]Cc1cc(C)nn1C 53292997 168168708 /nfs/dbraw/zinc/16/87/08/168168708.db2.gz BQLWBQVBNISFMU-UHFFFAOYSA-N 1 0 183.255 0.465 40 0 ACABRO COCC[NH2+]Cc1cnn(C)c1C 11920330 168168780 /nfs/dbraw/zinc/16/87/80/168168780.db2.gz KOJHFFOSJJUTLD-UHFFFAOYSA-N 1 0 183.255 0.465 40 0 ACABRO COCC[NH2+][C@H]1CCC[C@@H]1[NH3+] 218870778 168168790 /nfs/dbraw/zinc/16/87/90/168168790.db2.gz NRZSYEZHEQNCBW-YUMQZZPRSA-N 1 0 158.245 0.102 40 0 ACABRO COCC[NH2+][C@@H](C)c1cnn(C)c1 44494245 168168857 /nfs/dbraw/zinc/16/88/57/168168857.db2.gz AMHNISKOADLRLO-QMMMGPOBSA-N 1 0 183.255 0.717 40 0 ACABRO COCC[NH2+][C@H](C)c1cnn(C)c1 44494246 168168870 /nfs/dbraw/zinc/16/88/70/168168870.db2.gz AMHNISKOADLRLO-MRVPVSSYSA-N 1 0 183.255 0.717 40 0 ACABRO COCC[NH2+][C@@H](C)CC(=O)OC 35747528 168168887 /nfs/dbraw/zinc/16/88/87/168168887.db2.gz YAXHUZVIOQAVNS-ZETCQYMHSA-N 1 0 175.228 0.174 40 0 ACABRO COCCOCC[NH+](C)C 5509036 168169431 /nfs/dbraw/zinc/16/94/31/168169431.db2.gz QMLHYLGVIZZSLC-UHFFFAOYSA-N 1 0 147.218 0.211 40 0 ACABRO COCCOCC[NH2+]CCCCO 44725158 168169586 /nfs/dbraw/zinc/16/95/86/168169586.db2.gz DNVLIACSFNYSEG-UHFFFAOYSA-N 1 0 191.271 0.012 40 0 ACABRO COCCNc1ccncc1C[NH3+] 166385338 168169776 /nfs/dbraw/zinc/16/97/76/168169776.db2.gz DTTPJQYJSZUMAN-UHFFFAOYSA-N 1 0 181.239 0.599 40 0 ACABRO COCCOC1CC2(C[NH2+]C2)C1 96509200 168170076 /nfs/dbraw/zinc/17/00/76/168170076.db2.gz KEADVTYUYJWGAM-UHFFFAOYSA-N 1 0 171.240 0.401 40 0 ACABRO COCCOC(C)(C)C[NH3+] 51957429 168170226 /nfs/dbraw/zinc/17/02/26/168170226.db2.gz YSLJKZDKRMONBX-UHFFFAOYSA-N 1 0 147.218 0.387 40 0 ACABRO COCCOCCOCC[NH+](C)C 16163159 168170594 /nfs/dbraw/zinc/17/05/94/168170594.db2.gz XHCGCZYMCPXITD-UHFFFAOYSA-N 1 0 191.271 0.228 40 0 ACABRO COCCO[C@@H]1C[NH2+][C@@H](C)C1 217862941 168170975 /nfs/dbraw/zinc/17/09/75/168170975.db2.gz AUUMTOXCFLVOBA-YUMQZZPRSA-N 1 0 159.229 0.400 40 0 ACABRO COCCO[C@@H]1C[NH2+][C@H](C)C1 217863090 168171065 /nfs/dbraw/zinc/17/10/65/168171065.db2.gz AUUMTOXCFLVOBA-SFYZADRCSA-N 1 0 159.229 0.400 40 0 ACABRO COCCSCC[NH3+] 19486516 168171326 /nfs/dbraw/zinc/17/13/26/168171326.db2.gz YMWKGGLSUMXMFZ-UHFFFAOYSA-N 1 0 135.232 0.325 40 0 ACABRO COCCO[C@H]1C[NH2+][C@@H](C)C1 217863015 168171398 /nfs/dbraw/zinc/17/13/98/168171398.db2.gz AUUMTOXCFLVOBA-JGVFFNPUSA-N 1 0 159.229 0.400 40 0 ACABRO COCCSC(N)=[NH2+] 5607027 168172013 /nfs/dbraw/zinc/17/20/13/168172013.db2.gz RLZIJRANMAVDPC-UHFFFAOYSA-N 1 0 134.204 0.259 40 0 ACABRO COCCO[C@H]1C[NH2+][C@H](C)C1 217863181 168172295 /nfs/dbraw/zinc/17/22/95/168172295.db2.gz AUUMTOXCFLVOBA-HTQZYQBOSA-N 1 0 159.229 0.400 40 0 ACABRO COCC[C@@H]1C[NH2+][C@@H](C)CN1C 32915049 168173950 /nfs/dbraw/zinc/17/39/50/168173950.db2.gz AUIXMXWGNCPHGC-DTWKUNHWSA-N 1 0 172.272 0.315 40 0 ACABRO COCCn1cc([C@H]([NH3+])C2CC2)cn1 95093955 168176134 /nfs/dbraw/zinc/17/61/34/168176134.db2.gz HIWNAEITTIOYDM-SNVBAGLBSA-N 1 0 195.266 0.939 40 0 ACABRO COCCn1c(C)ccc1C[NH3+] 223746392 168176167 /nfs/dbraw/zinc/17/61/67/168176167.db2.gz FMWRTMCYZJEJPO-UHFFFAOYSA-N 1 0 168.240 0.902 40 0 ACABRO COCCn1cc(C2([NH3+])CC2)cn1 96509178 168176275 /nfs/dbraw/zinc/17/62/75/168176275.db2.gz IQODGUSKKZOLTD-UHFFFAOYSA-N 1 0 181.239 0.477 40 0 ACABRO COCCn1cc([C@@H]2CCC[NH2+]2)cn1 225775280 168176344 /nfs/dbraw/zinc/17/63/44/168176344.db2.gz FBLJHXORRBBUOZ-JTQLQIEISA-N 1 0 195.266 0.954 40 0 ACABRO COCCn1cc([C@H]2CCC[NH2+]2)cn1 225775297 168176531 /nfs/dbraw/zinc/17/65/31/168176531.db2.gz FBLJHXORRBBUOZ-SNVBAGLBSA-N 1 0 195.266 0.954 40 0 ACABRO COCCn1cc([C@@H]([NH3+])C2CC2)cn1 95093956 168176854 /nfs/dbraw/zinc/17/68/54/168176854.db2.gz HIWNAEITTIOYDM-JTQLQIEISA-N 1 0 195.266 0.939 40 0 ACABRO COCCn1cccc1C[NH3+] 85581367 168176929 /nfs/dbraw/zinc/17/69/29/168176929.db2.gz DPZVFVXGOGXTBE-UHFFFAOYSA-N 1 0 154.213 0.593 40 0 ACABRO COCCc1ncc(CC[NH3+])s1 218360152 168177150 /nfs/dbraw/zinc/17/71/50/168177150.db2.gz SMHLBWQWSNHFGH-UHFFFAOYSA-N 1 0 186.280 0.833 40 0 ACABRO COCCn1ccc([C@@H](C)[NH3+])n1 96524127 168177199 /nfs/dbraw/zinc/17/71/99/168177199.db2.gz NNENHHRKQQORBS-SSDOTTSWSA-N 1 0 169.228 0.549 40 0 ACABRO COCCn1ccc(C)c(C[NH3+])c1=O 96524321 168177242 /nfs/dbraw/zinc/17/72/42/168177242.db2.gz TXEKLJIPLOVGSG-UHFFFAOYSA-N 1 0 196.250 0.262 40 0 ACABRO COCCn1ccc([C@H](C)[NH3+])n1 96524126 168177859 /nfs/dbraw/zinc/17/78/59/168177859.db2.gz NNENHHRKQQORBS-ZETCQYMHSA-N 1 0 169.228 0.549 40 0 ACABRO COC[C@@H](C)[NH2+]Cc1ncc[nH]1 49714486 168179970 /nfs/dbraw/zinc/17/99/70/168179970.db2.gz UPURQQZZGDTHDL-SSDOTTSWSA-N 1 0 169.228 0.534 40 0 ACABRO COC[C@@H](C)[NH2+]Cc1cncnc1 54766879 168181604 /nfs/dbraw/zinc/18/16/04/168181604.db2.gz IQVUJTOQHBHRDL-MRVPVSSYSA-N 1 0 181.239 0.601 40 0 ACABRO COC[C@@H](C)[NH2+][C@@H]1CCN(C)C1 53196742 168181673 /nfs/dbraw/zinc/18/16/73/168181673.db2.gz RKHWPPXWWCEFFQ-RKDXNWHRSA-N 1 0 172.272 0.315 40 0 ACABRO COC[C@@H](C)[NH2+][C@H]1CCN(C)C1 53196746 168181769 /nfs/dbraw/zinc/18/17/69/168181769.db2.gz RKHWPPXWWCEFFQ-BDAKNGLRSA-N 1 0 172.272 0.315 40 0 ACABRO COC[C@@H](C)[NH2+]CCCn1ccnc1 49327614 168181914 /nfs/dbraw/zinc/18/19/14/168181914.db2.gz CIMGRTKHTQEFAL-SNVBAGLBSA-N 1 0 197.282 0.898 40 0 ACABRO COC[C@@H](C)[NH2+]C1CCC(O)CC1 53172230 168181948 /nfs/dbraw/zinc/18/19/48/168181948.db2.gz MIULQZFEGXESRF-XNWIYYODSA-N 1 0 187.283 0.914 40 0 ACABRO COC[C@@H]([NH3+])c1cccnc1 49672257 168182758 /nfs/dbraw/zinc/18/27/58/168182758.db2.gz CKAQBXVZWWQMOE-MRVPVSSYSA-N 1 0 152.197 0.728 40 0 ACABRO COC[C@@H]([NH3+])[C@@H](O)c1ccccc1 409382 168182761 /nfs/dbraw/zinc/18/27/61/168182761.db2.gz SNTCCWUWWYWRLN-ZJUUUORDSA-N 1 0 181.235 0.694 40 0 ACABRO COC[C@@H](O)C1(C[NH3+])CCC1 85396669 168183014 /nfs/dbraw/zinc/18/30/14/168183014.db2.gz VCFLPTAXKBYBMM-SSDOTTSWSA-N 1 0 159.229 0.123 40 0 ACABRO COC[C@@H](O)C[NH2+]Cc1ccccc1 26897422 168183354 /nfs/dbraw/zinc/18/33/54/168183354.db2.gz RGOHKJXNUBPFJD-NSHDSACASA-N 1 0 195.262 0.784 40 0 ACABRO COC[C@@H](O)C1(C[NH3+])CCCC1 85396580 168183763 /nfs/dbraw/zinc/18/37/63/168183763.db2.gz XBEFDZHUSYDLDK-MRVPVSSYSA-N 1 0 173.256 0.513 40 0 ACABRO COC[C@@H](O)C1(C[NH3+])CC(C)C1 85396565 168183772 /nfs/dbraw/zinc/18/37/72/168183772.db2.gz GBMJEQVMIIHGJL-QJAFJHJLSA-N 1 0 173.256 0.369 40 0 ACABRO COC[C@@H]([NH3+])[C@H](O)c1ccccc1 409380 168183926 /nfs/dbraw/zinc/18/39/26/168183926.db2.gz SNTCCWUWWYWRLN-NXEZZACHSA-N 1 0 181.235 0.694 40 0 ACABRO COC[C@@H]1CCCCN1CC[NH3+] 79391982 168184395 /nfs/dbraw/zinc/18/43/95/168184395.db2.gz ZOGFVHFOHYWWAB-VIFPVBQESA-N 1 0 172.272 0.446 40 0 ACABRO COC[C@@H]1CC[C@@H](COC)[NH2+]1 2557987 168184514 /nfs/dbraw/zinc/18/45/14/168184514.db2.gz HDXYTIYVVNJFLU-YUMQZZPRSA-N 1 0 159.229 0.400 40 0 ACABRO COC[C@@]1(C)C[C@@H]1C[NH3+] 54587232 168184627 /nfs/dbraw/zinc/18/46/27/168184627.db2.gz VUAQROYAKWKVHZ-RNFRBKRXSA-N 1 0 129.203 0.618 40 0 ACABRO COC[C@@H]1CCC[C@@H]1[NH3+] 56963135 168184954 /nfs/dbraw/zinc/18/49/54/168184954.db2.gz VZBHNURRLOHCAS-BQBZGAKWSA-N 1 0 129.203 0.760 40 0 ACABRO COC[C@@]1(C)C[C@@H]1[NH3+] 53199851 168185228 /nfs/dbraw/zinc/18/52/28/168185228.db2.gz HZCQEAXWMHMMJT-NTSWFWBYSA-N 1 0 115.176 0.370 40 0 ACABRO COC[C@@H]1CCC[N@H+](CCO)C1 79391958 168185570 /nfs/dbraw/zinc/18/55/70/168185570.db2.gz FVZFSVHJAVWONN-SECBINFHSA-N 1 0 173.256 0.337 40 0 ACABRO COC[C@@H]1CCCC[N@@H+]1CCO 79391954 168185762 /nfs/dbraw/zinc/18/57/62/168185762.db2.gz DQEQELVEKSTRIF-VIFPVBQESA-N 1 0 173.256 0.480 40 0 ACABRO COC[C@@]1(C)C[C@H]1[NH3+] 53199853 168186040 /nfs/dbraw/zinc/18/60/40/168186040.db2.gz HZCQEAXWMHMMJT-PHDIDXHHSA-N 1 0 115.176 0.370 40 0 ACABRO COC[C@@H]1CCC[N@@H+]1CCO 79391944 168186108 /nfs/dbraw/zinc/18/61/08/168186108.db2.gz TWSHQNCXSDCOCM-QMMMGPOBSA-N 1 0 159.229 0.090 40 0 ACABRO COC[C@@]1(C)C[C@H]1C[NH3+] 54587236 168186183 /nfs/dbraw/zinc/18/61/83/168186183.db2.gz VUAQROYAKWKVHZ-NKWVEPMBSA-N 1 0 129.203 0.618 40 0 ACABRO COC[C@@H]1C[C@@H](OC)C[NH2+]1 39641798 168186186 /nfs/dbraw/zinc/18/61/86/168186186.db2.gz PPTNZOLRDCBYIX-NKWVEPMBSA-N 1 0 145.202 0.010 40 0 ACABRO COC[C@H](C)[NH2+][C@@H]1CCN(C)C1 53196740 168189178 /nfs/dbraw/zinc/18/91/78/168189178.db2.gz RKHWPPXWWCEFFQ-DTWKUNHWSA-N 1 0 172.272 0.315 40 0 ACABRO COC[C@H](C)[NH2+][C@@H]1CCCC[C@@H]1O 37490820 168189204 /nfs/dbraw/zinc/18/92/04/168189204.db2.gz KIPBNSXYKZIXJS-AEJSXWLSSA-N 1 0 187.283 0.914 40 0 ACABRO COC[C@H](C)[NH2+]Cc1cncnc1 54766878 168189350 /nfs/dbraw/zinc/18/93/50/168189350.db2.gz IQVUJTOQHBHRDL-QMMMGPOBSA-N 1 0 181.239 0.601 40 0 ACABRO COC[C@H](C)[NH2+][C@H]1CCCC[C@H]1O 238853595 168189361 /nfs/dbraw/zinc/18/93/61/168189361.db2.gz KIPBNSXYKZIXJS-LPEHRKFASA-N 1 0 187.283 0.914 40 0 ACABRO COC[C@H](C)[NH2+][C@H]1CCCC[C@@H]1O 37490822 168189623 /nfs/dbraw/zinc/18/96/23/168189623.db2.gz KIPBNSXYKZIXJS-GUBZILKMSA-N 1 0 187.283 0.914 40 0 ACABRO COC[C@H](C)[NH2+]C1CCC(O)CC1 53172228 168189747 /nfs/dbraw/zinc/18/97/47/168189747.db2.gz MIULQZFEGXESRF-IDKOKCKLSA-N 1 0 187.283 0.914 40 0 ACABRO COC[C@H](C)[NH2+][C@@H]1CCCC[C@H]1O 229585377 168189943 /nfs/dbraw/zinc/18/99/43/168189943.db2.gz KIPBNSXYKZIXJS-IVZWLZJFSA-N 1 0 187.283 0.914 40 0 ACABRO COC[C@H](C)[NH2+][C@H]1CCN(C)C1 53196744 168189946 /nfs/dbraw/zinc/18/99/46/168189946.db2.gz RKHWPPXWWCEFFQ-IUCAKERBSA-N 1 0 172.272 0.315 40 0 ACABRO COC[C@H](C)[NH2+]CCCn1ccnc1 49327611 168189954 /nfs/dbraw/zinc/18/99/54/168189954.db2.gz CIMGRTKHTQEFAL-JTQLQIEISA-N 1 0 197.282 0.898 40 0 ACABRO COC[C@H](C)[NH2+]Cc1ncc[nH]1 49714485 168190326 /nfs/dbraw/zinc/19/03/26/168190326.db2.gz UPURQQZZGDTHDL-ZETCQYMHSA-N 1 0 169.228 0.534 40 0 ACABRO COC[C@H]1CCCCN1CC[NH3+] 79391984 168190742 /nfs/dbraw/zinc/19/07/42/168190742.db2.gz ZOGFVHFOHYWWAB-SECBINFHSA-N 1 0 172.272 0.446 40 0 ACABRO COC[C@H]([NH3+])[C@H](O)c1ccccc1 409379 168190756 /nfs/dbraw/zinc/19/07/56/168190756.db2.gz SNTCCWUWWYWRLN-VHSXEESVSA-N 1 0 181.235 0.694 40 0 ACABRO COC[C@H]1CCC[C@H]1[NH3+] 19090374 168190884 /nfs/dbraw/zinc/19/08/84/168190884.db2.gz VZBHNURRLOHCAS-RNFRBKRXSA-N 1 0 129.203 0.760 40 0 in-vitro ACABRO COC[C@H](O)C[NH2+]Cc1ccccc1 26897424 168190898 /nfs/dbraw/zinc/19/08/98/168190898.db2.gz RGOHKJXNUBPFJD-LLVKDONJSA-N 1 0 195.262 0.784 40 0 ACABRO COC[C@H](O)C1(C[NH3+])CC(C)C1 85396567 168190913 /nfs/dbraw/zinc/19/09/13/168190913.db2.gz GBMJEQVMIIHGJL-MGURRDGZSA-N 1 0 173.256 0.369 40 0 ACABRO COC[C@H](O)C1(C[NH3+])CCC1 85396667 168190950 /nfs/dbraw/zinc/19/09/50/168190950.db2.gz VCFLPTAXKBYBMM-ZETCQYMHSA-N 1 0 159.229 0.123 40 0 ACABRO COC[C@H]([NH3+])c1cccnc1 49672256 168191225 /nfs/dbraw/zinc/19/12/25/168191225.db2.gz CKAQBXVZWWQMOE-QMMMGPOBSA-N 1 0 152.197 0.728 40 0 ACABRO COC[C@H](O)C1(C[NH3+])CCCC1 85396569 168191266 /nfs/dbraw/zinc/19/12/66/168191266.db2.gz XBEFDZHUSYDLDK-QMMMGPOBSA-N 1 0 173.256 0.513 40 0 ACABRO COC[C@H]1CCCC[N@@H+]1CCO 79391957 168191416 /nfs/dbraw/zinc/19/14/16/168191416.db2.gz DQEQELVEKSTRIF-SECBINFHSA-N 1 0 173.256 0.480 40 0 ACABRO COC[C@H]1CCC[N@@H+]1CCO 79391946 168191763 /nfs/dbraw/zinc/19/17/63/168191763.db2.gz TWSHQNCXSDCOCM-MRVPVSSYSA-N 1 0 159.229 0.090 40 0 ACABRO COC[C@H]1CCC[N@H+](CCO)C1 79391959 168191974 /nfs/dbraw/zinc/19/19/74/168191974.db2.gz FVZFSVHJAVWONN-VIFPVBQESA-N 1 0 173.256 0.337 40 0 ACABRO COCn1c[n+](-c2ccccc2)cn1 4789465 168192220 /nfs/dbraw/zinc/19/22/20/168192220.db2.gz XJTWRBFIALRWFP-UHFFFAOYSA-N 1 0 190.226 0.764 40 0 ACABRO COC[C@]1(C)C[C@@H]1[NH3+] 53199852 168192295 /nfs/dbraw/zinc/19/22/95/168192295.db2.gz HZCQEAXWMHMMJT-WDSKDSINSA-N 1 0 115.176 0.370 40 0 ACABRO COC[C@]1(C)C[C@@H]1C[NH3+] 54587234 168192368 /nfs/dbraw/zinc/19/23/68/168192368.db2.gz VUAQROYAKWKVHZ-RQJHMYQMSA-N 1 0 129.203 0.618 40 0 ACABRO COC[C@H]1C[NH2+]Cc2ncn(C)c21 306134635 168192759 /nfs/dbraw/zinc/19/27/59/168192759.db2.gz NTWHCXIJMIJMIY-SSDOTTSWSA-N 1 0 181.239 0.253 40 0 ACABRO COC[C@]1(C)C[C@H]1C[NH3+] 54587237 168193149 /nfs/dbraw/zinc/19/31/49/168193149.db2.gz VUAQROYAKWKVHZ-BQBZGAKWSA-N 1 0 129.203 0.618 40 0 ACABRO COCc1cc(C)[nH]c(=O)c1C[NH3+] 20442980 168193248 /nfs/dbraw/zinc/19/32/48/168193248.db2.gz AEANTDNERWAHPN-UHFFFAOYSA-N 1 0 182.223 0.288 40 0 ACABRO COC[C@H]1C[NH2+]Cc2cn(C)nc21 306127533 168193284 /nfs/dbraw/zinc/19/32/84/168193284.db2.gz GAVVNGDSFZNJHB-MRVPVSSYSA-N 1 0 181.239 0.253 40 0 ACABRO COC[C@H]1C[NH2+]Cc2ccnn2C1 105475567 168193533 /nfs/dbraw/zinc/19/35/33/168193533.db2.gz BTKZRGIGMQPSQD-QMMMGPOBSA-N 1 0 181.239 0.249 40 0 ACABRO COC[C@]1(C)C[C@H]1[NH3+] 53199854 168193592 /nfs/dbraw/zinc/19/35/92/168193592.db2.gz HZCQEAXWMHMMJT-RITPCOANSA-N 1 0 115.176 0.370 40 0 ACABRO COC[C@H]1C[C@@H](OC)C[NH2+]1 39641800 168193632 /nfs/dbraw/zinc/19/36/32/168193632.db2.gz PPTNZOLRDCBYIX-RNFRBKRXSA-N 1 0 145.202 0.010 40 0 ACABRO COC[C@H]1C[C@H](OC)C[NH2+]1 39641796 168193644 /nfs/dbraw/zinc/19/36/44/168193644.db2.gz PPTNZOLRDCBYIX-RQJHMYQMSA-N 1 0 145.202 0.010 40 0 ACABRO COC[C@H]1C[NH2+]Cc2nccn2C1 107492384 168193733 /nfs/dbraw/zinc/19/37/33/168193733.db2.gz WMVKGATVSVFMMT-QMMMGPOBSA-N 1 0 181.239 0.249 40 0 ACABRO COCc1ccc(C[NH3+])o1 16942706 168194305 /nfs/dbraw/zinc/19/43/05/168194305.db2.gz QVFDAZZILIZTSE-UHFFFAOYSA-N 1 0 141.170 0.885 40 0 ACABRO COCc1cc(N)cc[nH+]1 86134856 168194718 /nfs/dbraw/zinc/19/47/18/168194718.db2.gz KRNRQQWIGJZZAE-UHFFFAOYSA-N 1 0 138.170 0.810 40 0 ACABRO COCc1ncc2c(n1)C[NH2+]C2 72206881 168195783 /nfs/dbraw/zinc/19/57/83/168195783.db2.gz ABVGJMLELSTUTH-UHFFFAOYSA-N 1 0 165.196 0.226 40 0 ACABRO COCc1n[nH]c([C@@H]([NH3+])C(C)C)n1 95534750 168195884 /nfs/dbraw/zinc/19/58/84/168195884.db2.gz VDGZZWOEGABSMU-ZETCQYMHSA-N 1 0 184.243 0.607 40 0 ACABRO COCc1ncc(CC[NH3+])s1 84332385 168196152 /nfs/dbraw/zinc/19/61/52/168196152.db2.gz ZLMKZFPOQDMBMQ-UHFFFAOYSA-N 1 0 172.253 0.791 40 0 ACABRO COCc1n[nH]c2c1C[NH2+]C2 306126679 168196590 /nfs/dbraw/zinc/19/65/90/168196590.db2.gz FBTZLFREYQZTGS-UHFFFAOYSA-N 1 0 153.185 0.159 40 0 ACABRO COCc1n[nH]c([C@H]([NH3+])C(C)C)n1 95534751 168196964 /nfs/dbraw/zinc/19/69/64/168196964.db2.gz VDGZZWOEGABSMU-SSDOTTSWSA-N 1 0 184.243 0.607 40 0 ACABRO COCc1noc2c1C[NH2+]CC2 306129013 168197891 /nfs/dbraw/zinc/19/78/91/168197891.db2.gz HRJORVTVYPGJQY-UHFFFAOYSA-N 1 0 168.196 0.467 40 0 ACABRO CON(C)C(=O)[C@@H]1CCC[N@H+](C)C1 147156784 168199655 /nfs/dbraw/zinc/19/96/55/168199655.db2.gz AUONXFUBMGPECT-MRVPVSSYSA-N 1 0 186.255 0.348 40 0 ACABRO CO[C@@H](C[NH3+])c1ccco1 43336581 168203871 /nfs/dbraw/zinc/20/38/71/168203871.db2.gz WNWRQLNLIRNVFJ-ZETCQYMHSA-N 1 0 141.170 0.926 40 0 ACABRO CO[C@@H](C[NH3+])c1cnn(C)c1 43233120 168204046 /nfs/dbraw/zinc/20/40/46/168204046.db2.gz GZNLDEAZSYCTCP-ZETCQYMHSA-N 1 0 155.201 0.066 40 0 ACABRO CO[C@@H](C)c1noc(CC[NH3+])n1 86573984 168204617 /nfs/dbraw/zinc/20/46/17/168204617.db2.gz YLTJWJQSVUGCLC-YFKPBYRVSA-N 1 0 171.200 0.278 40 0 ACABRO CO[C@@H](C)c1cnn(CC[NH3+])c1C 72219902 168204661 /nfs/dbraw/zinc/20/46/61/168204661.db2.gz KPGXWPIAVPEEFN-QMMMGPOBSA-N 1 0 183.255 0.858 40 0 ACABRO CO[C@@H](C)[C@@H](C)[NH3+] 41053949 168204680 /nfs/dbraw/zinc/20/46/80/168204680.db2.gz ZAZPNEAXPOUSEQ-UHNVWZDZSA-N 1 0 103.165 0.369 40 0 in-vitro ACABRO CO[C@@H](C[NH2+]CCO)c1ccccc1 1702166 168204846 /nfs/dbraw/zinc/20/48/46/168204846.db2.gz JWPBMLDZJXAXIL-NSHDSACASA-N 1 0 195.262 0.956 40 0 ACABRO CO[C@@H]1CCCC[C@@H]([NH3+])[C@H]1O 257230659 168205294 /nfs/dbraw/zinc/20/52/94/168205294.db2.gz GDIFBOYUQCZYFM-BWZBUEFSSA-N 1 0 159.229 0.264 40 0 ACABRO CO[C@@H]1CCCC[C@@H]1[NH2+]CC(N)=O 37183980 168205551 /nfs/dbraw/zinc/20/55/51/168205551.db2.gz QRBKOPDLEIHDJB-JGVFFNPUSA-N 1 0 186.255 0.019 40 0 ACABRO CO[C@@H]1CCCC[C@H]1[NH2+]CC(N)=O 37183982 168205723 /nfs/dbraw/zinc/20/57/23/168205723.db2.gz QRBKOPDLEIHDJB-HTQZYQBOSA-N 1 0 186.255 0.019 40 0 ACABRO CO[C@@H]1CCC[N@H+](CCO)C1 79391951 168206506 /nfs/dbraw/zinc/20/65/06/168206506.db2.gz ITSAIKUTLAJVEH-MRVPVSSYSA-N 1 0 159.229 0.090 40 0 ACABRO CO[C@@H]1CCC[C@@H]1[NH3+] 19261615 168206814 /nfs/dbraw/zinc/20/68/14/168206814.db2.gz PRXWOOCEFBBQCR-NTSWFWBYSA-N 1 0 115.176 0.513 40 0 in-vitro ACABRO CO[C@@H]1CC[C@@H]1[NH3+] 238856672 168207079 /nfs/dbraw/zinc/20/70/79/168207079.db2.gz WUELCKYQWFSJNE-CRCLSJGQSA-N 1 0 101.149 0.123 40 0 ACABRO CO[C@@H]1CC[C@H](C)[NH2+]C1 50211430 168207105 /nfs/dbraw/zinc/20/71/05/168207105.db2.gz AFQBGTZTVSXPMM-NKWVEPMBSA-N 1 0 129.203 0.773 40 0 in-vitro ACABRO CO[C@@H]1CC[C@@H]2[NH2+][C@@H](C)[C@@H](C)N[C@@H]2C1 22579502 168207129 /nfs/dbraw/zinc/20/71/29/168207129.db2.gz FIIRMXFKHUDFRC-UNQZSWDGSA-N 1 0 198.310 0.892 40 0 ACABRO CO[C@@H]1CC[C@@H]2[NH2+][C@@H](C)[C@H](C)N[C@@H]2C1 22579488 168207136 /nfs/dbraw/zinc/20/71/36/168207136.db2.gz FIIRMXFKHUDFRC-QUARPLMYSA-N 1 0 198.310 0.892 40 0 ACABRO CO[C@@H]1CC[C@@H](C)[NH2+]C1 50211429 168207279 /nfs/dbraw/zinc/20/72/79/168207279.db2.gz AFQBGTZTVSXPMM-RNFRBKRXSA-N 1 0 129.203 0.773 40 0 in-vitro ACABRO CO[C@@H]1CC[C@@H]2[NH2+][C@H](C)[C@H](C)N[C@@H]2C1 22579480 168207740 /nfs/dbraw/zinc/20/77/40/168207740.db2.gz FIIRMXFKHUDFRC-NZHYYXIDSA-N 1 0 198.310 0.892 40 0 ACABRO CO[C@@H]1CC[C@H]2[NH2+]CCN[C@@H]2C1 19366113 168207934 /nfs/dbraw/zinc/20/79/34/168207934.db2.gz OHKIYNPQHVZDHR-IWSPIJDZSA-N 1 0 170.256 0.115 40 0 ACABRO CO[C@@H]1CC[C@H]1[NH3+] 238856674 168208207 /nfs/dbraw/zinc/20/82/07/168208207.db2.gz WUELCKYQWFSJNE-RFZPGFLSSA-N 1 0 101.149 0.123 40 0 ACABRO CO[C@@H]1CC[C@@H]2[NH2+]CCN[C@@H]2C1 22579517 168208243 /nfs/dbraw/zinc/20/82/43/168208243.db2.gz OHKIYNPQHVZDHR-HRDYMLBCSA-N 1 0 170.256 0.115 40 0 ACABRO CO[C@@H]1CCOC2(CC[NH2+]CC2)C1 169676365 168208391 /nfs/dbraw/zinc/20/83/91/168208391.db2.gz DPZLCKLXOYKVPS-SECBINFHSA-N 1 0 185.267 0.934 40 0 ACABRO CO[C@@H]1CC[C@@H]2[NH2+][C@H](C)[C@@H](C)N[C@@H]2C1 22579495 168208580 /nfs/dbraw/zinc/20/85/80/168208580.db2.gz FIIRMXFKHUDFRC-MVCUBJFGSA-N 1 0 198.310 0.892 40 0 ACABRO CO[C@@H]1C[NH2+][C@@H](CN2CCCC2)C1 40637283 168209559 /nfs/dbraw/zinc/20/95/59/168209559.db2.gz OXYGMKLKPLZQII-ZJUUUORDSA-N 1 0 184.283 0.459 40 0 ACABRO CO[C@@H]1CO[C@@]2(CC[NH2+]C2)C1 96219936 168209932 /nfs/dbraw/zinc/20/99/32/168209932.db2.gz AXROCBPZTIBPCS-YUMQZZPRSA-N 1 0 157.213 0.154 40 0 ACABRO CO[C@@H]1C[NH2+][C@H](c2ncc[nH]2)C1 40637758 168210107 /nfs/dbraw/zinc/21/01/07/168210107.db2.gz ISPKAKJVQQMQMU-BQBZGAKWSA-N 1 0 167.212 0.459 40 0 ACABRO CO[C@@H]1C[NH2+][C@@H](C)C1 104604935 168210132 /nfs/dbraw/zinc/21/01/32/168210132.db2.gz NEISDEAQLMENHN-WDSKDSINSA-N 1 0 115.176 0.383 40 0 ACABRO CO[C@@H]1C[NH2+][C@@H](c2ncc[nH]2)C1 40637756 168210178 /nfs/dbraw/zinc/21/01/78/168210178.db2.gz ISPKAKJVQQMQMU-NKWVEPMBSA-N 1 0 167.212 0.459 40 0 ACABRO CO[C@@H]1C[NH2+][C@H](C)C1 104604932 168210186 /nfs/dbraw/zinc/21/01/86/168210186.db2.gz NEISDEAQLMENHN-RITPCOANSA-N 1 0 115.176 0.383 40 0 ACABRO CO[C@@H]1C[NH2+]C[C@]12CCCO2 257299769 168210283 /nfs/dbraw/zinc/21/02/83/168210283.db2.gz RRNKNYKSQIUTTR-HTQZYQBOSA-N 1 0 157.213 0.154 40 0 ACABRO CO[C@@H]1CO[C@]2(CC[NH2+]C2)C1 96219931 168210291 /nfs/dbraw/zinc/21/02/91/168210291.db2.gz AXROCBPZTIBPCS-JGVFFNPUSA-N 1 0 157.213 0.154 40 0 ACABRO CO[C@@H]1C[NH2+][C@H](c2nnc(C)[nH]2)C1 48630560 168210389 /nfs/dbraw/zinc/21/03/89/168210389.db2.gz HIGXKPGKAUHKNF-BQBZGAKWSA-N 1 0 182.227 0.163 40 0 ACABRO CO[C@@H]1C[NH2+][C@H](CN2CCCC2)C1 40637285 168210590 /nfs/dbraw/zinc/21/05/90/168210590.db2.gz OXYGMKLKPLZQII-UWVGGRQHSA-N 1 0 184.283 0.459 40 0 ACABRO CO[C@@H]1C[NH2+]CC[C@]12CCCO2 257222033 168210644 /nfs/dbraw/zinc/21/06/44/168210644.db2.gz DRPKJXNVXQRNKQ-RKDXNWHRSA-N 1 0 171.240 0.544 40 0 ACABRO CO[C@@H]1C[NH2+][C@@H](c2nnc(C)[nH]2)C1 48630561 168210831 /nfs/dbraw/zinc/21/08/31/168210831.db2.gz HIGXKPGKAUHKNF-NKWVEPMBSA-N 1 0 182.227 0.163 40 0 ACABRO CO[C@@H]1C[NH2+]CC[C@@]12CCCO2 257222030 168210891 /nfs/dbraw/zinc/21/08/91/168210891.db2.gz DRPKJXNVXQRNKQ-BDAKNGLRSA-N 1 0 171.240 0.544 40 0 ACABRO CO[C@@H]1[C@H](C[NH3+])C1(C)C 96509578 168211135 /nfs/dbraw/zinc/21/11/35/168211135.db2.gz BGCAOUNKDVTNDM-NTSWFWBYSA-N 1 0 129.203 0.616 40 0 ACABRO CO[C@@H]1[C@@H]([NH3+])C1(C)C 96509581 168211139 /nfs/dbraw/zinc/21/11/39/168211139.db2.gz CNRNYTDDDOKUOC-RFZPGFLSSA-N 1 0 115.176 0.369 40 0 ACABRO CO[C@H](C)C[NH2+]C1CCN(C)CC1 96528800 168213271 /nfs/dbraw/zinc/21/32/71/168213271.db2.gz CJWKDZVBPJRIDD-SECBINFHSA-N 1 0 186.299 0.705 40 0 ACABRO CO[C@H](C)C[NH2+]C1CCOCC1 96528793 168213275 /nfs/dbraw/zinc/21/32/75/168213275.db2.gz GIFDNNLKNKGRLE-MRVPVSSYSA-N 1 0 173.256 0.790 40 0 ACABRO CO[C@H](C)C[NH2+][C@@H]1CCN(C)C1 96528808 168213431 /nfs/dbraw/zinc/21/34/31/168213431.db2.gz NPXMVHXOTUCGBB-RKDXNWHRSA-N 1 0 172.272 0.315 40 0 ACABRO CO[C@H](C[NH2+]CCO)c1ccccc1 6403155 168213911 /nfs/dbraw/zinc/21/39/11/168213911.db2.gz JWPBMLDZJXAXIL-LLVKDONJSA-N 1 0 195.262 0.956 40 0 ACABRO CO[C@H](C[NH3+])c1cnn(C)c1 43233117 168213984 /nfs/dbraw/zinc/21/39/84/168213984.db2.gz GZNLDEAZSYCTCP-SSDOTTSWSA-N 1 0 155.201 0.066 40 0 ACABRO CO[C@H](C[NH3+])c1ccco1 43336582 168214010 /nfs/dbraw/zinc/21/40/10/168214010.db2.gz WNWRQLNLIRNVFJ-SSDOTTSWSA-N 1 0 141.170 0.926 40 0 ACABRO CO[C@H](C)C[NH2+]C[C@@H](C)OC 96528755 168214058 /nfs/dbraw/zinc/21/40/58/168214058.db2.gz NJQACFVMBSAECJ-HTQZYQBOSA-N 1 0 161.245 0.646 40 0 ACABRO CO[C@H](C)C[NH2+][C@H]1CCN(C)C1 96528812 168214140 /nfs/dbraw/zinc/21/41/40/168214140.db2.gz NPXMVHXOTUCGBB-BDAKNGLRSA-N 1 0 172.272 0.315 40 0 ACABRO CO[C@H](C)c1noc(CC[NH3+])n1 86573985 168214218 /nfs/dbraw/zinc/21/42/18/168214218.db2.gz YLTJWJQSVUGCLC-RXMQYKEDSA-N 1 0 171.200 0.278 40 0 ACABRO CO[C@H](C)c1cnn(CC[NH3+])c1C 72219901 168214381 /nfs/dbraw/zinc/21/43/81/168214381.db2.gz KPGXWPIAVPEEFN-MRVPVSSYSA-N 1 0 183.255 0.858 40 0 ACABRO CO[C@H](C)[C@@H](C)[NH3+] 41053947 168214499 /nfs/dbraw/zinc/21/44/99/168214499.db2.gz ZAZPNEAXPOUSEQ-RFZPGFLSSA-N 1 0 103.165 0.369 40 0 in-vitro ACABRO CO[C@H]1CCC[N@H+](CCO)C1 79391953 168214872 /nfs/dbraw/zinc/21/48/72/168214872.db2.gz ITSAIKUTLAJVEH-QMMMGPOBSA-N 1 0 159.229 0.090 40 0 ACABRO CO[C@H]1CCCC[C@@H]1[NH2+]CC(N)=O 37183981 168215168 /nfs/dbraw/zinc/21/51/68/168215168.db2.gz QRBKOPDLEIHDJB-YUMQZZPRSA-N 1 0 186.255 0.019 40 0 ACABRO CO[C@H]1CCCC[C@H]1[NH2+]CC(N)=O 37183983 168215353 /nfs/dbraw/zinc/21/53/53/168215353.db2.gz QRBKOPDLEIHDJB-SFYZADRCSA-N 1 0 186.255 0.019 40 0 ACABRO CO[C@H]1CCC[NH2+][C@@H]1CC(C)=O 34214427 168216071 /nfs/dbraw/zinc/21/60/71/168216071.db2.gz VNZVBGRNVIBWEU-BDAKNGLRSA-N 1 0 171.240 0.733 40 0 ACABRO CO[C@H]1CCC[C@H]1[NH3+] 19261623 168216751 /nfs/dbraw/zinc/21/67/51/168216751.db2.gz PRXWOOCEFBBQCR-RITPCOANSA-N 1 0 115.176 0.513 40 0 ACABRO CO[C@H]1CCC[C@@H]1[NH3+] 19261618 168216775 /nfs/dbraw/zinc/21/67/75/168216775.db2.gz PRXWOOCEFBBQCR-WDSKDSINSA-N 1 0 115.176 0.513 40 0 in-vitro ACABRO CO[C@H]1CC[NH2+]C[C@@]12CCCO2 257250233 168217125 /nfs/dbraw/zinc/21/71/25/168217125.db2.gz JLRNGCNQHFEXTK-IUCAKERBSA-N 1 0 171.240 0.544 40 0 ACABRO CO[C@H]1CCCOC12CC[NH2+]CC2 257260802 168217267 /nfs/dbraw/zinc/21/72/67/168217267.db2.gz LELDKSWZZWAGNF-VIFPVBQESA-N 1 0 185.267 0.934 40 0 ACABRO CO[C@H]1C[NH2+][C@@H](c2ncc[nH]2)C1 40637755 168218283 /nfs/dbraw/zinc/21/82/83/168218283.db2.gz ISPKAKJVQQMQMU-RNFRBKRXSA-N 1 0 167.212 0.459 40 0 ACABRO CO[C@H]1CC[C@@H]2[NH2+]CCN[C@@H]2C1 22579526 168218405 /nfs/dbraw/zinc/21/84/05/168218405.db2.gz OHKIYNPQHVZDHR-XHNCKOQMSA-N 1 0 170.256 0.115 40 0 ACABRO CO[C@H]1CCOC2(CC[NH2+]CC2)C1 169676366 168218448 /nfs/dbraw/zinc/21/84/48/168218448.db2.gz DPZLCKLXOYKVPS-VIFPVBQESA-N 1 0 185.267 0.934 40 0 ACABRO CO[C@H]1C[NH2+][C@H](C)C1 104604941 168218539 /nfs/dbraw/zinc/21/85/39/168218539.db2.gz NEISDEAQLMENHN-PHDIDXHHSA-N 1 0 115.176 0.383 40 0 ACABRO CO[C@H]1CC[C@@H]1[NH3+] 238856677 168218583 /nfs/dbraw/zinc/21/85/83/168218583.db2.gz WUELCKYQWFSJNE-WHFBIAKZSA-N 1 0 101.149 0.123 40 0 ACABRO CO[C@H]1CO[C@]2(CC[NH2+]C2)C1 96219930 168218761 /nfs/dbraw/zinc/21/87/61/168218761.db2.gz AXROCBPZTIBPCS-HTQZYQBOSA-N 1 0 157.213 0.154 40 0 ACABRO CO[C@H]1CC[C@H](C)[NH2+]C1 50211428 168218778 /nfs/dbraw/zinc/21/87/78/168218778.db2.gz AFQBGTZTVSXPMM-BQBZGAKWSA-N 1 0 129.203 0.773 40 0 in-vitro ACABRO CO[C@H]1C[NH2+]CC[C@@]12CCCO2 257222032 168218808 /nfs/dbraw/zinc/21/88/08/168218808.db2.gz DRPKJXNVXQRNKQ-IUCAKERBSA-N 1 0 171.240 0.544 40 0 ACABRO CO[C@H]1CO[C@@]2(CC[NH2+]C2)C1 96219933 168218875 /nfs/dbraw/zinc/21/88/75/168218875.db2.gz AXROCBPZTIBPCS-SFYZADRCSA-N 1 0 157.213 0.154 40 0 ACABRO CO[C@H]1CC[C@H]2[NH2+]CCN[C@@H]2C1 22579509 168218967 /nfs/dbraw/zinc/21/89/67/168218967.db2.gz OHKIYNPQHVZDHR-DJLDLDEBSA-N 1 0 170.256 0.115 40 0 ACABRO CO[C@H]1CC[C@H]1[NH3+] 238856676 168219060 /nfs/dbraw/zinc/21/90/60/168219060.db2.gz WUELCKYQWFSJNE-UHNVWZDZSA-N 1 0 101.149 0.123 40 0 ACABRO CO[C@H]1C[NH2+][C@H](CN2CCCC2)C1 40637284 168219069 /nfs/dbraw/zinc/21/90/69/168219069.db2.gz OXYGMKLKPLZQII-VHSXEESVSA-N 1 0 184.283 0.459 40 0 ACABRO CO[C@H]1C[NH2+]CC[C@]12CCCO2 257222031 168219423 /nfs/dbraw/zinc/21/94/23/168219423.db2.gz DRPKJXNVXQRNKQ-DTWKUNHWSA-N 1 0 171.240 0.544 40 0 ACABRO CO[C@H]1C[NH2+][C@@H](C)C1 104604948 168219526 /nfs/dbraw/zinc/21/95/26/168219526.db2.gz NEISDEAQLMENHN-NTSWFWBYSA-N 1 0 115.176 0.383 40 0 ACABRO CO[C@H]1C[NH2+][C@@H](CN2CCCC2)C1 40637282 168219560 /nfs/dbraw/zinc/21/95/60/168219560.db2.gz OXYGMKLKPLZQII-NXEZZACHSA-N 1 0 184.283 0.459 40 0 ACABRO CO[C@H]1CC[C@@H](C)[NH2+]C1 50211427 168219612 /nfs/dbraw/zinc/21/96/12/168219612.db2.gz AFQBGTZTVSXPMM-RQJHMYQMSA-N 1 0 129.203 0.773 40 0 in-vitro ACABRO CO[C@H]1[C@@H]([NH3+])C1(C)C 96509579 168219929 /nfs/dbraw/zinc/21/99/29/168219929.db2.gz CNRNYTDDDOKUOC-UHNVWZDZSA-N 1 0 115.176 0.369 40 0 ACABRO CO[C@H]1[C@@H]([NH3+])C12CCOCC2 96509570 168219959 /nfs/dbraw/zinc/21/99/59/168219959.db2.gz VCEKTHRYBQROFG-RQJHMYQMSA-N 1 0 157.213 0.139 40 0 ACABRO CO[C@H]1[C@@H]([NH3+])C12CCCC2 96509594 168220128 /nfs/dbraw/zinc/22/01/28/168220128.db2.gz SQROBBBSWMJFNA-RQJHMYQMSA-N 1 0 141.214 0.903 40 0 ACABRO CO[C@H]1[C@@H](C[NH3+])C12CCOCC2 96509566 168220554 /nfs/dbraw/zinc/22/05/54/168220554.db2.gz UODZPLOZVHCKGY-SFYZADRCSA-N 1 0 171.240 0.387 40 0 ACABRO CO[C@H]1[C@@H](C[NH3+])C1(C)C 96509575 168220589 /nfs/dbraw/zinc/22/05/89/168220589.db2.gz BGCAOUNKDVTNDM-RITPCOANSA-N 1 0 129.203 0.616 40 0 ACABRO CO[C@H]1[C@H](C[NH3+])C12CCOCC2 96509564 168220997 /nfs/dbraw/zinc/22/09/97/168220997.db2.gz UODZPLOZVHCKGY-YUMQZZPRSA-N 1 0 171.240 0.387 40 0 ACABRO CO[C@H]1[C@H](C[NH3+])C1(C)C 96509576 168221028 /nfs/dbraw/zinc/22/10/28/168221028.db2.gz BGCAOUNKDVTNDM-WDSKDSINSA-N 1 0 129.203 0.616 40 0 ACABRO CO[S@@](=O)Nc1ccc[n+](C)c1 5377981 168221797 /nfs/dbraw/zinc/22/17/97/168221797.db2.gz VSRRKAOEDFDBKD-LBPRGKRZSA-N 1 0 187.244 0.148 40 0 ACABRO CO[C@H]1[C@H]([NH3+])C12CCOCC2 96509568 168221975 /nfs/dbraw/zinc/22/19/75/168221975.db2.gz VCEKTHRYBQROFG-BQBZGAKWSA-N 1 0 157.213 0.139 40 0 ACABRO CO[S@](=O)Nc1ccc[n+](C)c1 5377980 168222232 /nfs/dbraw/zinc/22/22/32/168222232.db2.gz VSRRKAOEDFDBKD-GFCCVEGCSA-N 1 0 187.244 0.148 40 0 ACABRO CO[C@H]1[C@H]([NH3+])C1(C)C 96509580 168222396 /nfs/dbraw/zinc/22/23/96/168222396.db2.gz CNRNYTDDDOKUOC-WHFBIAKZSA-N 1 0 115.176 0.369 40 0 ACABRO CO[C@H]1[C@H]([NH3+])C12CCCC2 96509592 168222518 /nfs/dbraw/zinc/22/25/18/168222518.db2.gz SQROBBBSWMJFNA-BQBZGAKWSA-N 1 0 141.214 0.903 40 0 ACABRO COc1c(C)n(CC[NH3+])ccc1=O 36259256 168222807 /nfs/dbraw/zinc/22/28/07/168222807.db2.gz NKQLQSRKVCCDJK-UHFFFAOYSA-N 1 0 182.223 0.124 40 0 ACABRO COc1c(C)[nH]cc(C[NH3+])c1=O 82853610 168223471 /nfs/dbraw/zinc/22/34/71/168223471.db2.gz QYJTVRGZXSHINZ-UHFFFAOYSA-N 1 0 168.196 0.151 40 0 ACABRO COc1c(C)c[nH+]c(NN)c1C 104567869 168223636 /nfs/dbraw/zinc/22/36/36/168223636.db2.gz XQAHUIAICRTXGC-UHFFFAOYSA-N 1 0 167.212 0.993 40 0 ACABRO COc1c(C)c(C[NH3+])nn1C 96509317 168224069 /nfs/dbraw/zinc/22/40/69/168224069.db2.gz GULNXJLDHOFZIY-UHFFFAOYSA-N 1 0 155.201 0.196 40 0 ACABRO COc1c(Cl)c(C[NH3+])nn1C 96509319 168226033 /nfs/dbraw/zinc/22/60/33/168226033.db2.gz KKUPLKBAIOYNRJ-UHFFFAOYSA-N 1 0 175.619 0.541 40 0 ACABRO COc1c([C@@H](C)[NH3+])cnn1C 82406696 168227376 /nfs/dbraw/zinc/22/73/76/168227376.db2.gz QNLXPTSSXBICCC-RXMQYKEDSA-N 1 0 155.201 0.448 40 0 ACABRO COc1c([C@H](C)[NH3+])cnn1C 82406695 168227891 /nfs/dbraw/zinc/22/78/91/168227891.db2.gz QNLXPTSSXBICCC-YFKPBYRVSA-N 1 0 155.201 0.448 40 0 ACABRO COc1cc(C)c(C[NH3+])cn1 72222973 168229984 /nfs/dbraw/zinc/22/99/84/168229984.db2.gz SANYGAKFFAFTLD-UHFFFAOYSA-N 1 0 152.197 0.857 40 0 ACABRO COc1cc(CC(N)=[NH2+])ccc1O 1439129 168232954 /nfs/dbraw/zinc/23/29/54/168232954.db2.gz ZNROCTWEIUCJSV-UHFFFAOYSA-N 1 0 180.207 0.879 40 0 ACABRO COc1cc(CC[NH3+])cc(O)c1OC 14447749 168233495 /nfs/dbraw/zinc/23/34/95/168233495.db2.gz PDKPJPTZKPCMKR-UHFFFAOYSA-N 1 0 197.234 0.911 40 0 in-vitro ACABRO COc1cc(C[NH3+])cc(N)c1OC 82637744 168233769 /nfs/dbraw/zinc/23/37/69/168233769.db2.gz QZDYBYFRDBZXLK-UHFFFAOYSA-N 1 0 182.223 0.745 40 0 ACABRO COc1cc(C[NH2+]CCO)ccc1O 3847320 168234402 /nfs/dbraw/zinc/23/44/02/168234402.db2.gz QQWBHYBTBWZLBR-UHFFFAOYSA-N 1 0 197.234 0.483 40 0 ACABRO COc1cc(C[NH3+])cc(N)c1O 58003923 168234423 /nfs/dbraw/zinc/23/44/23/168234423.db2.gz RCJRFLOGDHWRRQ-UHFFFAOYSA-N 1 0 168.196 0.442 40 0 ACABRO COc1cc(F)cc([C@@H]([NH3+])CO)c1 72197525 168235331 /nfs/dbraw/zinc/23/53/31/168235331.db2.gz NAZAQFAQNOECEK-VIFPVBQESA-N 1 0 185.198 0.826 40 0 ACABRO COc1cc(O)c2c(c1)C[NH2+]C[C@@H]2O 24717692 168237647 /nfs/dbraw/zinc/23/76/47/168237647.db2.gz CYPIXIJGBJHXHG-VIFPVBQESA-N 1 0 195.218 0.537 40 0 ACABRO COc1cc(O)ccc1C[NH3+] 83339569 168237741 /nfs/dbraw/zinc/23/77/41/168237741.db2.gz DNNJMMIMFXFRQA-UHFFFAOYSA-N 1 0 153.181 0.860 40 0 ACABRO COc1cc(N)[nH+]cc1N 71256020 168237877 /nfs/dbraw/zinc/23/78/77/168237877.db2.gz FEWOASIMZFVRTP-UHFFFAOYSA-N 1 0 139.158 0.255 40 0 ACABRO COc1cc(O)cc(OCC[NH3+])c1 95935645 168237896 /nfs/dbraw/zinc/23/78/96/168237896.db2.gz SDXYNAAMJBCKGH-UHFFFAOYSA-N 1 0 183.207 0.738 40 0 in-vitro ACABRO COc1cc(N)[nH+]cc1C 71791784 168237982 /nfs/dbraw/zinc/23/79/82/168237982.db2.gz ABXYTBBAJMXKTF-UHFFFAOYSA-N 1 0 138.170 0.981 40 0 in-vitro ACABRO COc1cc(O)c2c(c1)C[NH2+]C[C@H]2O 24717695 168238137 /nfs/dbraw/zinc/23/81/37/168238137.db2.gz CYPIXIJGBJHXHG-SECBINFHSA-N 1 0 195.218 0.537 40 0 ACABRO COc1cc([C@@H]([NH3+])CO)ccc1F 72197519 168238734 /nfs/dbraw/zinc/23/87/34/168238734.db2.gz MQQGYNUSVXELEJ-QMMMGPOBSA-N 1 0 185.198 0.826 40 0 ACABRO COc1cc([C@H](C[NH3+])CO)ccc1O 44137537 168239010 /nfs/dbraw/zinc/23/90/10/168239010.db2.gz CSCPKBCFMLTYHG-MRVPVSSYSA-N 1 0 197.234 0.435 40 0 ACABRO COc1cc(OC)cc(C(N)=[NH2+])c1 1437486 168239174 /nfs/dbraw/zinc/23/91/74/168239174.db2.gz QRVKAODVZAZVOX-UHFFFAOYSA-N 1 0 180.207 0.988 40 0 in-vitro ACABRO COc1cc(OC)cc([C@H]([NH3+])CO)c1 34216754 168239238 /nfs/dbraw/zinc/23/92/38/168239238.db2.gz XWXNGXAJTYOQRJ-SNVBAGLBSA-N 1 0 197.234 0.696 40 0 ACABRO COc1cc2c(cn1)CC[NH2+]C2 95642424 168240149 /nfs/dbraw/zinc/24/01/49/168240149.db2.gz GOKWWIAGEZAFQK-UHFFFAOYSA-N 1 0 164.208 0.736 40 0 in-vitro ACABRO COc1cc2c(cc1O)[C@@H](O)C[NH2+]C2 24717929 168240252 /nfs/dbraw/zinc/24/02/52/168240252.db2.gz IGBWWNWDPNGXOJ-VIFPVBQESA-N 1 0 195.218 0.537 40 0 ACABRO COc1cc2c(cc1O)[C@H](O)C[NH2+]C2 24717926 168241430 /nfs/dbraw/zinc/24/14/30/168241430.db2.gz IGBWWNWDPNGXOJ-SECBINFHSA-N 1 0 195.218 0.537 40 0 ACABRO COc1cc[n+](C)cc1 410028 168242280 /nfs/dbraw/zinc/24/22/80/168242280.db2.gz DLIGKOAPHNHTTL-UHFFFAOYSA-N 1 0 124.163 0.520 40 0 ACABRO COc1ccc(C(N)=[NH+]N)cc1OC 42013341 168244687 /nfs/dbraw/zinc/24/46/87/168244687.db2.gz ZIQGUXSQIQDBHU-UHFFFAOYSA-N 1 0 195.222 0.492 40 0 ACABRO COc1ccc(C2(O)C[NH2+]C2)cc1 49808091 168247576 /nfs/dbraw/zinc/24/75/76/168247576.db2.gz ZDFQMXLENOVNIT-UHFFFAOYSA-N 1 0 179.219 0.486 40 0 ACABRO COc1ccc(C[NH3+])c(C)n1 72224015 168248620 /nfs/dbraw/zinc/24/86/20/168248620.db2.gz URQYGTHIUUUQPG-UHFFFAOYSA-N 1 0 152.197 0.857 40 0 ACABRO COc1ccc(CC[NH3+])c(O)c1 11961083 168249352 /nfs/dbraw/zinc/24/93/52/168249352.db2.gz XLRWLZCBLMAETF-UHFFFAOYSA-N 1 0 167.208 0.902 40 0 ACABRO COc1ccc(C[NH3+])cc1N 2573844 168250651 /nfs/dbraw/zinc/25/06/51/168250651.db2.gz PPJILWNZWLDSCP-UHFFFAOYSA-N 1 0 152.197 0.736 40 0 ACABRO COc1ccc(C[NH3+])cc1CO 130197871 168250663 /nfs/dbraw/zinc/25/06/63/168250663.db2.gz POMMGYMPAFNXLN-UHFFFAOYSA-N 1 0 167.208 0.646 40 0 ACABRO COc1ccc(C[NH2+]CCO)cc1O 1704012 168250864 /nfs/dbraw/zinc/25/08/64/168250864.db2.gz SNYDCUIQYBAMQD-UHFFFAOYSA-N 1 0 197.234 0.483 40 0 ACABRO COc1ccc(C[C@@H]([NH3+])C(N)=O)cc1 1594214 168250889 /nfs/dbraw/zinc/25/08/89/168250889.db2.gz SMVSJSSXYMNJBS-SECBINFHSA-N 1 0 194.234 0.050 40 0 ACABRO COc1ccc(C[NH2+]C(C)C)nn1 51523730 168251005 /nfs/dbraw/zinc/25/10/05/168251005.db2.gz WLVMPUFLPHWRCP-UHFFFAOYSA-N 1 0 181.239 0.983 40 0 ACABRO COc1ccc(C[NH2+]C2CC2)nn1 51523732 168251128 /nfs/dbraw/zinc/25/11/28/168251128.db2.gz ZGVWTMBBARVDRU-UHFFFAOYSA-N 1 0 179.223 0.737 40 0 ACABRO COc1ccc(CNCC[NH3+])cc1 38973127 168251412 /nfs/dbraw/zinc/25/14/12/168251412.db2.gz HLPULSAZZOMPES-UHFFFAOYSA-N 1 0 180.251 0.744 40 0 ACABRO COc1ccc(C[C@H]([NH3+])C(N)=O)cc1 6411244 168251768 /nfs/dbraw/zinc/25/17/68/168251768.db2.gz SMVSJSSXYMNJBS-VIFPVBQESA-N 1 0 194.234 0.050 40 0 ACABRO COc1ccc(F)c([C@H](N)C[NH3+])c1 44469725 168252832 /nfs/dbraw/zinc/25/28/32/168252832.db2.gz OUSIBFCFKKLHCM-SECBINFHSA-N 1 0 184.214 0.793 40 0 ACABRO COc1ccc(F)c([C@@H](N)C[NH3+])c1 44469729 168253379 /nfs/dbraw/zinc/25/33/79/168253379.db2.gz OUSIBFCFKKLHCM-VIFPVBQESA-N 1 0 184.214 0.793 40 0 ACABRO COc1ccc([C@@H](N)C[NH3+])cc1 35677121 168257362 /nfs/dbraw/zinc/25/73/62/168257362.db2.gz YLLORXQFHZAMRT-VIFPVBQESA-N 1 0 166.224 0.654 40 0 ACABRO COc1ccc([C@@H](N)C[NH3+])c(F)c1 44470092 168257389 /nfs/dbraw/zinc/25/73/89/168257389.db2.gz ZQLHJHILMLAQAY-VIFPVBQESA-N 1 0 184.214 0.793 40 0 ACABRO COc1ccc([C@@H](N)C[NH3+])cc1OC 35677123 168257404 /nfs/dbraw/zinc/25/74/04/168257404.db2.gz DFMKPNCVQPNVSQ-QMMMGPOBSA-N 1 0 196.250 0.662 40 0 ACABRO COc1ccc([C@@H](N)C[NH3+])c(C)c1 44472278 168257535 /nfs/dbraw/zinc/25/75/35/168257535.db2.gz SFUCYWNGYOCPIP-JTQLQIEISA-N 1 0 180.251 0.962 40 0 ACABRO COc1ccc([C@@H](C[NH3+])C(N)=O)cc1 242522464 168257756 /nfs/dbraw/zinc/25/77/56/168257756.db2.gz ITSTYJVYCSVVCD-SECBINFHSA-N 1 0 194.234 0.223 40 0 ACABRO COc1ccc([C@@H]([NH3+])CO)cc1OC 36949507 168258101 /nfs/dbraw/zinc/25/81/01/168258101.db2.gz JVZVUXBFNRPOAY-QMMMGPOBSA-N 1 0 197.234 0.696 40 0 ACABRO COc1ccc([C@@H](O)C[NH3+])cc1F 39390320 168258246 /nfs/dbraw/zinc/25/82/46/168258246.db2.gz HLFRCDBVNMTVNE-QMMMGPOBSA-N 1 0 185.198 0.826 40 0 ACABRO COc1ccc([C@@H]2C[NH2+]C[C@H]2O)cc1 261507563 168258626 /nfs/dbraw/zinc/25/86/26/168258626.db2.gz JWGOKIJCZGWNJW-WDEREUQCSA-N 1 0 193.246 0.743 40 0 ACABRO COc1ccc([C@H](N)C[NH3+])c(F)c1 44470089 168259016 /nfs/dbraw/zinc/25/90/16/168259016.db2.gz ZQLHJHILMLAQAY-SECBINFHSA-N 1 0 184.214 0.793 40 0 ACABRO COc1ccc([C@H](C[NH3+])C(N)=O)cc1 242522466 168259402 /nfs/dbraw/zinc/25/94/02/168259402.db2.gz ITSTYJVYCSVVCD-VIFPVBQESA-N 1 0 194.234 0.223 40 0 ACABRO COc1ccc([C@@]2(O)CC[NH2+]C2)cc1 71506347 168259475 /nfs/dbraw/zinc/25/94/75/168259475.db2.gz GAJBPAPQYHLXQB-LLVKDONJSA-N 1 0 193.246 0.876 40 0 ACABRO COc1ccc([C@H](N)C[NH3+])cc1OC 35677122 168259480 /nfs/dbraw/zinc/25/94/80/168259480.db2.gz DFMKPNCVQPNVSQ-MRVPVSSYSA-N 1 0 196.250 0.662 40 0 ACABRO COc1ccc([C@H](N)C[NH3+])c(C)c1 44472275 168259509 /nfs/dbraw/zinc/25/95/09/168259509.db2.gz SFUCYWNGYOCPIP-SNVBAGLBSA-N 1 0 180.251 0.962 40 0 ACABRO COc1ccc([C@H](N)C[NH3+])cc1 35677120 168259549 /nfs/dbraw/zinc/25/95/49/168259549.db2.gz YLLORXQFHZAMRT-SECBINFHSA-N 1 0 166.224 0.654 40 0 ACABRO COc1ccc([C@H]([NH3+])CO)cc1OC 34622471 168259986 /nfs/dbraw/zinc/25/99/86/168259986.db2.gz JVZVUXBFNRPOAY-MRVPVSSYSA-N 1 0 197.234 0.696 40 0 ACABRO COc1ccc([C@H](O)C[NH3+])cc1F 39390319 168260037 /nfs/dbraw/zinc/26/00/37/168260037.db2.gz HLFRCDBVNMTVNE-MRVPVSSYSA-N 1 0 185.198 0.826 40 0 ACABRO COc1ccc([C@]2(O)CC[NH2+]C2)cc1 71506346 168260769 /nfs/dbraw/zinc/26/07/69/168260769.db2.gz GAJBPAPQYHLXQB-NSHDSACASA-N 1 0 193.246 0.876 40 0 ACABRO COc1ccc2c(c1)C[C@@H]([NH3+])C(=O)N2 57937241 168261081 /nfs/dbraw/zinc/26/10/81/168261081.db2.gz CPAXBQBEULJQDY-MRVPVSSYSA-N 1 0 192.218 0.517 40 0 ACABRO COc1ccc2c(c1)C[C@@H](C[NH3+])O2 5733883 168261274 /nfs/dbraw/zinc/26/12/74/168261274.db2.gz SJKHKXBRCIBXRD-VIFPVBQESA-N 1 0 179.219 0.957 40 0 ACABRO COc1ccc2c(c1)C[C@@H]([NH3+])CO2 16083028 168261606 /nfs/dbraw/zinc/26/16/06/168261606.db2.gz IASHMYRTZOKHKP-MRVPVSSYSA-N 1 0 179.219 0.957 40 0 ACABRO COc1ccc2c(c1)C[C@H](C[NH3+])O2 5733878 168262866 /nfs/dbraw/zinc/26/28/66/168262866.db2.gz SJKHKXBRCIBXRD-SECBINFHSA-N 1 0 179.219 0.957 40 0 ACABRO COc1ccc2c(c1)[C@@H](O)[C@H]([NH3+])C2 8699400 168263185 /nfs/dbraw/zinc/26/31/85/168263185.db2.gz ALKVTRIGZBTZEE-NXEZZACHSA-N 1 0 179.219 0.612 40 0 ACABRO COc1ccc2c(c1)C[C@H]([NH3+])CO2 16083027 168263216 /nfs/dbraw/zinc/26/32/16/168263216.db2.gz IASHMYRTZOKHKP-QMMMGPOBSA-N 1 0 179.219 0.957 40 0 ACABRO COc1ccc2c(c1)[C@@H](O)[C@@H]([NH3+])C2 8699402 168263317 /nfs/dbraw/zinc/26/33/17/168263317.db2.gz ALKVTRIGZBTZEE-VHSXEESVSA-N 1 0 179.219 0.612 40 0 ACABRO COc1ccc2c(c1)C[C@H]([NH3+])C(=O)N2 57937239 168263364 /nfs/dbraw/zinc/26/33/64/168263364.db2.gz CPAXBQBEULJQDY-QMMMGPOBSA-N 1 0 192.218 0.517 40 0 ACABRO COc1ccc2c(n1)CC[C@@H]([NH3+])C2 45328657 168264136 /nfs/dbraw/zinc/26/41/36/168264136.db2.gz WUXCXUKUGYPPRE-MRVPVSSYSA-N 1 0 178.235 0.906 40 0 ACABRO COc1ccc2c(n1)CC[NH2+]C2 84226708 168264533 /nfs/dbraw/zinc/26/45/33/168264533.db2.gz ZHZTZWVJINYMGW-UHFFFAOYSA-N 1 0 164.208 0.736 40 0 ACABRO COc1ccc2c(n1)C[NH2+]C2 72190634 168264685 /nfs/dbraw/zinc/26/46/85/168264685.db2.gz JIRBMQKEIRZPAV-UHFFFAOYSA-N 1 0 150.181 0.693 40 0 ACABRO COc1ccc2c(n1)CC[C@H]([NH3+])C2 45328653 168265080 /nfs/dbraw/zinc/26/50/80/168265080.db2.gz WUXCXUKUGYPPRE-QMMMGPOBSA-N 1 0 178.235 0.906 40 0 ACABRO COc1ccc2c(c1)[C@H](O)[C@@H]([NH3+])C2 8699401 168265211 /nfs/dbraw/zinc/26/52/11/168265211.db2.gz ALKVTRIGZBTZEE-UWVGGRQHSA-N 1 0 179.219 0.612 40 0 ACABRO COc1ccc2c(c1)[C@H](O)[C@H]([NH3+])C2 16082901 168265510 /nfs/dbraw/zinc/26/55/10/168265510.db2.gz ALKVTRIGZBTZEE-ZJUUUORDSA-N 1 0 179.219 0.612 40 0 ACABRO COc1cccc(CC(N)=[NH2+])c1O 1439317 168267639 /nfs/dbraw/zinc/26/76/39/168267639.db2.gz IFYOSYOVDRNUGF-UHFFFAOYSA-N 1 0 180.207 0.879 40 0 ACABRO COc1cccc(CNC(=O)C[NH3+])c1 37491240 168268702 /nfs/dbraw/zinc/26/87/02/168268702.db2.gz LZYWENKHBDMKTE-UHFFFAOYSA-N 1 0 194.234 0.270 40 0 ACABRO COc1cccc(C[C@@H](C[NH3+])CO)c1 11978452 168269055 /nfs/dbraw/zinc/26/90/55/168269055.db2.gz CYWZBTLTJMKMHS-JTQLQIEISA-N 1 0 195.262 0.805 40 0 ACABRO COc1cccc(C[NH2+]CCO)c1 8494679 168269104 /nfs/dbraw/zinc/26/91/04/168269104.db2.gz BQOZTZUPCCMROE-UHFFFAOYSA-N 1 0 181.235 0.777 40 0 ACABRO COc1cccc(C[C@H](C[NH3+])CO)c1 11978457 168269798 /nfs/dbraw/zinc/26/97/98/168269798.db2.gz CYWZBTLTJMKMHS-SNVBAGLBSA-N 1 0 195.262 0.805 40 0 ACABRO COc1cccc(NC(=O)CC[NH3+])c1 8732986 168269949 /nfs/dbraw/zinc/26/99/49/168269949.db2.gz BQOJUGUOEVYRDX-UHFFFAOYSA-N 1 0 194.234 0.983 40 0 ACABRO COc1cccc([C@@H](N)C[NH3+])c1F 44471074 168270426 /nfs/dbraw/zinc/27/04/26/168270426.db2.gz QOBBVQIQLJJHIL-ZETCQYMHSA-N 1 0 184.214 0.793 40 0 ACABRO COc1cccc([C@@H]([NH3+])CO)c1OC 38124686 168270608 /nfs/dbraw/zinc/27/06/08/168270608.db2.gz GMSUFURUEUIACW-QMMMGPOBSA-N 1 0 197.234 0.696 40 0 ACABRO COc1cccc([C@@H]([NH3+])C(N)=O)c1 37460215 168271150 /nfs/dbraw/zinc/27/11/50/168271150.db2.gz XSIPPQUCNSCVAR-MRVPVSSYSA-N 1 0 180.207 0.180 40 0 ACABRO COc1cccc([C@@H](N)C[NH3+])c1OC 35677127 168271314 /nfs/dbraw/zinc/27/13/14/168271314.db2.gz SWCXHZPQTYARSH-QMMMGPOBSA-N 1 0 196.250 0.662 40 0 ACABRO COc1cccc(OC)c1[C@@H](N)C[NH3+] 44469318 168271324 /nfs/dbraw/zinc/27/13/24/168271324.db2.gz OEFZNWLHWVRJJG-ZETCQYMHSA-N 1 0 196.250 0.662 40 0 ACABRO COc1cccc(OC)c1[C@H](N)C[NH3+] 44469315 168271378 /nfs/dbraw/zinc/27/13/78/168271378.db2.gz OEFZNWLHWVRJJG-SSDOTTSWSA-N 1 0 196.250 0.662 40 0 ACABRO COc1cccc([C@@H](C[NH3+])C(N)=O)c1 242723253 168271561 /nfs/dbraw/zinc/27/15/61/168271561.db2.gz YJAOVHPSTXCEIS-SECBINFHSA-N 1 0 194.234 0.223 40 0 ACABRO COc1cccc([C@@H](N)C[NH3+])c1 35677103 168271744 /nfs/dbraw/zinc/27/17/44/168271744.db2.gz FEYNEJSEBGSCJI-VIFPVBQESA-N 1 0 166.224 0.654 40 0 ACABRO COc1cccc([C@H](N)C[NH3+])c1OC 35677126 168272523 /nfs/dbraw/zinc/27/25/23/168272523.db2.gz SWCXHZPQTYARSH-MRVPVSSYSA-N 1 0 196.250 0.662 40 0 ACABRO COc1cccc([C@H](N)C[NH3+])c1 35677102 168272576 /nfs/dbraw/zinc/27/25/76/168272576.db2.gz FEYNEJSEBGSCJI-SECBINFHSA-N 1 0 166.224 0.654 40 0 ACABRO COc1cccc([C@H]([NH3+])CO)c1OC 38124685 168272611 /nfs/dbraw/zinc/27/26/11/168272611.db2.gz GMSUFURUEUIACW-MRVPVSSYSA-N 1 0 197.234 0.696 40 0 ACABRO COc1cccc([C@H](C[NH3+])C(N)=O)c1 242723254 168272921 /nfs/dbraw/zinc/27/29/21/168272921.db2.gz YJAOVHPSTXCEIS-VIFPVBQESA-N 1 0 194.234 0.223 40 0 ACABRO COc1cccc([C@H]([NH3+])CO)n1 75085399 168272926 /nfs/dbraw/zinc/27/29/26/168272926.db2.gz SSDSJKZZMWPWHQ-ZCFIWIBFSA-N 1 0 168.196 0.082 40 0 ACABRO COc1cccc([C@H]([NH3+])C(N)=O)c1 37460214 168273013 /nfs/dbraw/zinc/27/30/13/168273013.db2.gz XSIPPQUCNSCVAR-QMMMGPOBSA-N 1 0 180.207 0.180 40 0 ACABRO COc1cccc([C@H](N)C[NH3+])c1F 44471071 168273051 /nfs/dbraw/zinc/27/30/51/168273051.db2.gz QOBBVQIQLJJHIL-SSDOTTSWSA-N 1 0 184.214 0.793 40 0 ACABRO COc1cccc2c1C[C@@H]([NH3+])C(=O)N2 57937238 168273874 /nfs/dbraw/zinc/27/38/74/168273874.db2.gz ILNKXXBDDZGYHG-SSDOTTSWSA-N 1 0 192.218 0.517 40 0 ACABRO COc1cccc2c1C[C@H]([NH3+])C(=O)N2 57937236 168274046 /nfs/dbraw/zinc/27/40/46/168274046.db2.gz ILNKXXBDDZGYHG-ZETCQYMHSA-N 1 0 192.218 0.517 40 0 ACABRO COc1cccc2c1[C@H](O)[C@@H]([NH3+])C2 19795394 168275062 /nfs/dbraw/zinc/27/50/62/168275062.db2.gz AIXHWDZSPXQICF-OIBJUYFYSA-N 1 0 179.219 0.612 40 0 ACABRO COc1cccc2c1O[C@@H](C[NH3+])C2 5734207 168275654 /nfs/dbraw/zinc/27/56/54/168275654.db2.gz JKKHSDXTQKFASE-MRVPVSSYSA-N 1 0 179.219 0.957 40 0 ACABRO COc1cccc2c1[C@@H](O)[C@H]([NH3+])C2 19795395 168275664 /nfs/dbraw/zinc/27/56/64/168275664.db2.gz AIXHWDZSPXQICF-XCBNKYQSSA-N 1 0 179.219 0.612 40 0 ACABRO COc1cccc2c1O[C@H](C[NH3+])C2 5734198 168275848 /nfs/dbraw/zinc/27/58/48/168275848.db2.gz JKKHSDXTQKFASE-QMMMGPOBSA-N 1 0 179.219 0.957 40 0 ACABRO COc1cccc2[nH+]c(N)nc(N)c12 2567180 168276128 /nfs/dbraw/zinc/27/61/28/168276128.db2.gz FYEWYRWGCVGNJW-UHFFFAOYSA-N 1 0 190.206 0.803 40 0 in-vitro ACABRO COc1cccc2c1[C@H](O)[C@H]([NH3+])C2 19795393 168276378 /nfs/dbraw/zinc/27/63/78/168276378.db2.gz AIXHWDZSPXQICF-GMSGAONNSA-N 1 0 179.219 0.612 40 0 ACABRO COc1cccc2c1[C@@H](O)[C@@H]([NH3+])C2 19795396 168276497 /nfs/dbraw/zinc/27/64/97/168276497.db2.gz AIXHWDZSPXQICF-XVKPBYJWSA-N 1 0 179.219 0.612 40 0 ACABRO COc1cccc[n+]1C 1719647 168276527 /nfs/dbraw/zinc/27/65/27/168276527.db2.gz TWWQUFGDVHWLBQ-UHFFFAOYSA-N 1 0 124.163 0.520 40 0 ACABRO COc1ccc[nH+]c1N(C)N 199543563 168278169 /nfs/dbraw/zinc/27/81/69/168278169.db2.gz DHKVQJPLJPSISN-UHFFFAOYSA-N 1 0 153.185 0.400 40 0 ACABRO COc1cccnc1CC[NH3+] 20445919 168278647 /nfs/dbraw/zinc/27/86/47/168278647.db2.gz OWYWVLNDFXOIBE-UHFFFAOYSA-N 1 0 152.197 0.591 40 0 ACABRO COc1cnc(C[NH3+])c(C)c1 238405389 168279404 /nfs/dbraw/zinc/27/94/04/168279404.db2.gz AZCYXVZUAKMYPQ-UHFFFAOYSA-N 1 0 152.197 0.857 40 0 ACABRO COc1cc[nH+]c(N)c1N 22056686 168279415 /nfs/dbraw/zinc/27/94/15/168279415.db2.gz UYMYMHQOWIHQKU-UHFFFAOYSA-N 1 0 139.158 0.255 40 0 in-vitro ACABRO COc1cnc(C[NH3+])c(OC)c1 95763654 168279483 /nfs/dbraw/zinc/27/94/83/168279483.db2.gz OIVZZCSJABVWIZ-UHFFFAOYSA-N 1 0 168.196 0.558 40 0 ACABRO COc1cc[nH+]c(NN)c1 104556229 168279879 /nfs/dbraw/zinc/27/98/79/168279879.db2.gz QTNZZMBNNSTIQZ-UHFFFAOYSA-N 1 0 139.158 0.376 40 0 ACABRO COc1cc[nH+]c(N(C)N)c1 199545344 168280404 /nfs/dbraw/zinc/28/04/04/168280404.db2.gz RQUCSBMPIGQJJW-UHFFFAOYSA-N 1 0 153.185 0.400 40 0 ACABRO COc1cnc(Cl)nc1C[NH3+] 98181596 168280849 /nfs/dbraw/zinc/28/08/49/168280849.db2.gz TXFGFZNSIUUAKF-UHFFFAOYSA-N 1 0 173.603 0.597 40 0 ACABRO COc1cnc2c(c1)CC[NH2+]C2 84309125 168280885 /nfs/dbraw/zinc/28/08/85/168280885.db2.gz RTTLKUAYDCBKKA-UHFFFAOYSA-N 1 0 164.208 0.736 40 0 ACABRO COc1c[nH+]cc(OC)c1N 2580751 168281116 /nfs/dbraw/zinc/28/11/16/168281116.db2.gz WGTFHDOGITXBBS-UHFFFAOYSA-N 1 0 154.169 0.681 40 0 in-vitro ACABRO COc1c[nH+]cc(N)c1N 34361453 168281852 /nfs/dbraw/zinc/28/18/52/168281852.db2.gz CJMSDDCFASAQTE-UHFFFAOYSA-N 1 0 139.158 0.255 40 0 ACABRO COc1cnc2c(c1)C[NH2+]CC2 95761512 168281897 /nfs/dbraw/zinc/28/18/97/168281897.db2.gz ZCVBKYJYYWMISP-UHFFFAOYSA-N 1 0 164.208 0.736 40 0 ACABRO COc1c[nH+]c(N)cc1OC 91301672 168282040 /nfs/dbraw/zinc/28/20/40/168282040.db2.gz XKKKEZUQYZLTGG-UHFFFAOYSA-N 1 0 154.169 0.681 40 0 in-vitro ACABRO COc1ncc(C[NH3+])cc1C 72221934 168287052 /nfs/dbraw/zinc/28/70/52/168287052.db2.gz NMWNCWPSIFFVBR-UHFFFAOYSA-N 1 0 152.197 0.857 40 0 ACABRO COc1nccnc1C[NH2+]C1CC1 79438462 168287564 /nfs/dbraw/zinc/28/75/64/168287564.db2.gz LHMWJYUCMQHQJR-UHFFFAOYSA-N 1 0 179.223 0.737 40 0 ACABRO COc1ncnc2c1CC[NH2+]CC2 257882153 168288247 /nfs/dbraw/zinc/28/82/47/168288247.db2.gz MEUQPSFJSJHJIC-UHFFFAOYSA-N 1 0 179.223 0.173 40 0 ACABRO COc1nccnc1C[NH2+]C(C)C 79438459 168289089 /nfs/dbraw/zinc/28/90/89/168289089.db2.gz GWPMTGPFGKYQSU-UHFFFAOYSA-N 1 0 181.239 0.983 40 0 ACABRO CS(=O)(=O)CC1(C[NH3+])CCCC1 84303691 168291584 /nfs/dbraw/zinc/29/15/84/168291584.db2.gz LFEGPWZXDGHWGV-UHFFFAOYSA-N 1 0 191.296 0.550 40 0 ACABRO CS(=O)(=O)[C@@H]1CC[C@H](C[NH3+])C1 216588928 168294207 /nfs/dbraw/zinc/29/42/07/168294207.db2.gz YDTZTKIVSHQLTI-NKWVEPMBSA-N 1 0 177.269 0.158 40 0 ACABRO CS(=O)(=O)[C@@H]1CC[C@@H](C[NH3+])C1 216588842 168294286 /nfs/dbraw/zinc/29/42/86/168294286.db2.gz YDTZTKIVSHQLTI-RNFRBKRXSA-N 1 0 177.269 0.158 40 0 ACABRO CS(=O)(=O)[C@@H]1CCCC[C@@H]1[NH3+] 47843847 168294357 /nfs/dbraw/zinc/29/43/57/168294357.db2.gz MBOUYTIVZNSOKX-NKWVEPMBSA-N 1 0 177.269 0.301 40 0 ACABRO CS(=O)(=O)[C@H]1CCCC[C@@H]1[NH3+] 47843849 168295149 /nfs/dbraw/zinc/29/51/49/168295149.db2.gz MBOUYTIVZNSOKX-BQBZGAKWSA-N 1 0 177.269 0.301 40 0 ACABRO CS(=O)(=O)[C@H]1CCCC[C@H]1[NH3+] 47843853 168295287 /nfs/dbraw/zinc/29/52/87/168295287.db2.gz MBOUYTIVZNSOKX-RQJHMYQMSA-N 1 0 177.269 0.301 40 0 ACABRO CS(=O)(=O)[C@H]1CC[C@H](C[NH3+])C1 216588974 168295622 /nfs/dbraw/zinc/29/56/22/168295622.db2.gz YDTZTKIVSHQLTI-BQBZGAKWSA-N 1 0 177.269 0.158 40 0 ACABRO CS(=O)(=O)[C@H]1CC[C@@H](C[NH3+])C1 216588886 168295934 /nfs/dbraw/zinc/29/59/34/168295934.db2.gz YDTZTKIVSHQLTI-RQJHMYQMSA-N 1 0 177.269 0.158 40 0 ACABRO CSC(=[NH2+])N1CCOCC1 6590261 168296482 /nfs/dbraw/zinc/29/64/82/168296482.db2.gz VWALTDPHAMPZMY-UHFFFAOYSA-N 1 0 160.242 0.616 40 0 ACABRO CSCCCN1CC[NH2+]CC1 38086768 168299606 /nfs/dbraw/zinc/29/96/06/168299606.db2.gz LPILYNFKZHWSSG-UHFFFAOYSA-N 1 0 174.313 0.645 40 0 ACABRO CSCC[C@@H]([NH3+])C(=O)NC(C)C 62725404 168301371 /nfs/dbraw/zinc/30/13/71/168301371.db2.gz AJGPTVFANYBFFX-SSDOTTSWSA-N 1 0 190.312 0.591 40 0 ACABRO CSCC[C@H]([NH3+])C(=O)NC(C)C 11754905 168302214 /nfs/dbraw/zinc/30/22/14/168302214.db2.gz AJGPTVFANYBFFX-ZETCQYMHSA-N 1 0 190.312 0.591 40 0 ACABRO CSCC[C@H]([NH3+])CN(C)C 96523881 168302835 /nfs/dbraw/zinc/30/28/35/168302835.db2.gz AUMGPCKVQCHDPY-ZETCQYMHSA-N 1 0 162.302 0.628 40 0 ACABRO CSCSC[C@H]([NH3+])CO 1762897 168302874 /nfs/dbraw/zinc/30/28/74/168302874.db2.gz UNCTWCSOFDCGIW-RXMQYKEDSA-N 1 0 167.299 0.360 40 0 ACABRO CSCC[C@@H]([NH3+])CN(C)C 96523880 168303252 /nfs/dbraw/zinc/30/32/52/168303252.db2.gz AUMGPCKVQCHDPY-SSDOTTSWSA-N 1 0 162.302 0.628 40 0 ACABRO CSCSC[C@@H]([NH3+])CO 1706676 168303366 /nfs/dbraw/zinc/30/33/66/168303366.db2.gz UNCTWCSOFDCGIW-YFKPBYRVSA-N 1 0 167.299 0.360 40 0 ACABRO CSc1cc(NN)[nH+]cn1 34078838 168308700 /nfs/dbraw/zinc/30/87/00/168308700.db2.gz RVJXEDCPFDONLT-UHFFFAOYSA-N 1 0 156.214 0.484 40 0 in-vitro ACABRO CSc1cc(N)nc(N)[nH+]1 399488 168309522 /nfs/dbraw/zinc/30/95/22/168309522.db2.gz LTROKMZJOJZVBF-UHFFFAOYSA-N 1 0 156.214 0.363 40 0 ACABRO CSc1ccc(C(N)=O)c[n+]1C 1697333 168310387 /nfs/dbraw/zinc/31/03/87/168310387.db2.gz NPXDFPGPBVJIBI-UHFFFAOYSA-O 1 0 183.256 0.332 40 0 ACABRO CSc1ccc(C)[n+](C)n1 331597 168311193 /nfs/dbraw/zinc/31/11/93/168311193.db2.gz MTCGKMPOGZFRKI-UHFFFAOYSA-N 1 0 155.246 0.936 40 0 ACABRO CSc1cc[nH+]c(NN)n1 62702390 168313059 /nfs/dbraw/zinc/31/30/59/168313059.db2.gz IFWXEWNMYKZJHJ-UHFFFAOYSA-N 1 0 156.214 0.484 40 0 ACABRO CSc1ncc(C[NH2+]CCO)cn1 62717199 168315836 /nfs/dbraw/zinc/31/58/36/168315836.db2.gz MCFWIPVSVUTDPZ-UHFFFAOYSA-N 1 0 199.279 0.280 40 0 ACABRO CSc1ncc2c(n1)C[NH2+]C2 72206892 168316101 /nfs/dbraw/zinc/31/61/01/168316101.db2.gz YHMAHRCBXIAGBP-UHFFFAOYSA-N 1 0 167.237 0.802 40 0 ACABRO CSc1nccnc1C[NH3+] 54378853 168316728 /nfs/dbraw/zinc/31/67/28/168316728.db2.gz KGQDYVYWLJTEIC-UHFFFAOYSA-N 1 0 155.226 0.657 40 0 ACABRO CSc1nccnc1C[NH2+]CCO 79425377 168316905 /nfs/dbraw/zinc/31/69/05/168316905.db2.gz IYPLKDHRJUAONK-UHFFFAOYSA-N 1 0 199.279 0.280 40 0 ACABRO CSc1nccn[n+]1C 1562882 168316965 /nfs/dbraw/zinc/31/69/65/168316965.db2.gz YDOBHGAHBHIPDC-UHFFFAOYSA-N 1 0 142.207 0.023 40 0 ACABRO CSc1ncc([C@@H](C)[NH3+])nn1 104455160 168317010 /nfs/dbraw/zinc/31/70/10/168317010.db2.gz BIIKXTFPKXCXJX-SCSAIBSYSA-N 1 0 170.241 0.613 40 0 ACABRO CSc1ncc([C@H](C)[NH3+])nn1 104455157 168317040 /nfs/dbraw/zinc/31/70/40/168317040.db2.gz BIIKXTFPKXCXJX-BYPYZUCNSA-N 1 0 170.241 0.613 40 0 ACABRO C[C@@H](C(N)=[NH2+])C1CC1 72209837 168326517 /nfs/dbraw/zinc/32/65/17/168326517.db2.gz QTAHMYBLQCCJSD-SCSAIBSYSA-N 1 0 112.176 0.968 40 0 in-vitro ACABRO C[C@@H](CC(=O)N(C)C)[C@@H]1CCC[NH2+]1 72208196 168333058 /nfs/dbraw/zinc/33/30/58/168333058.db2.gz HTTJYNJAVWVPCE-IUCAKERBSA-N 1 0 184.283 0.853 40 0 ACABRO C[C@@H](CC(=O)N(C)C)[C@H]1CCC[NH2+]1 72208198 168333106 /nfs/dbraw/zinc/33/31/06/168333106.db2.gz HTTJYNJAVWVPCE-DTWKUNHWSA-N 1 0 184.283 0.853 40 0 ACABRO C[C@@H](CC(=O)N(C)C)[C@@H](C)[NH3+] 72208154 168333156 /nfs/dbraw/zinc/33/31/56/168333156.db2.gz WHOFVPGJKMHRJV-NKWVEPMBSA-N 1 0 158.245 0.448 40 0 ACABRO C[C@@H](CC[NH3+])n1cccn1 20313303 168339133 /nfs/dbraw/zinc/33/91/33/168339133.db2.gz OAHMSQXNAIPBGB-ZETCQYMHSA-N 1 0 139.202 0.793 40 0 ACABRO C[C@@H](CCO)[C@@H](C)[NH3+] 84377700 168339285 /nfs/dbraw/zinc/33/92/85/168339285.db2.gz ARPFQJSOTZIOMN-NTSWFWBYSA-N 1 0 117.192 0.352 40 0 ACABRO C[C@@H](CCO)C(C)(C)[NH3+] 85118769 168340061 /nfs/dbraw/zinc/34/00/61/168340061.db2.gz DMRRHIHVXKUMHB-LURJTMIESA-N 1 0 131.219 0.742 40 0 ACABRO C[C@@H](C[NH3+])C1COC1 82835629 168340551 /nfs/dbraw/zinc/34/05/51/168340551.db2.gz SRTUKIHLYMDDSK-YFKPBYRVSA-N 1 0 115.176 0.228 40 0 ACABRO C[C@@H](C[NH3+])CO[C@H]1CCOC1 218825290 168342467 /nfs/dbraw/zinc/34/24/67/168342467.db2.gz AXYBOBUCKDJMRN-YUMQZZPRSA-N 1 0 159.229 0.387 40 0 ACABRO C[C@@H](C[NH3+])CO[C@@H]1CCOC1 218825129 168342520 /nfs/dbraw/zinc/34/25/20/168342520.db2.gz AXYBOBUCKDJMRN-JGVFFNPUSA-N 1 0 159.229 0.387 40 0 ACABRO C[C@@H](C[NH3+])Sc1ncccn1 43514591 168344557 /nfs/dbraw/zinc/34/45/57/168344557.db2.gz NGWVNVVSQRSUHM-LURJTMIESA-N 1 0 169.253 0.916 40 0 ACABRO C[C@@H](C[NH3+])Sc1nccn1C 43514619 168344569 /nfs/dbraw/zinc/34/45/69/168344569.db2.gz XSXOPMXLLRCXNA-LURJTMIESA-N 1 0 171.269 0.859 40 0 ACABRO C[C@@H](C[NH3+])Sc1nncn1C 43514685 168344572 /nfs/dbraw/zinc/34/45/72/168344572.db2.gz BGASJUGUWHHFGR-YFKPBYRVSA-N 1 0 172.257 0.254 40 0 ACABRO C[C@@H](C[NH3+])Oc1ccccn1 35287227 168345115 /nfs/dbraw/zinc/34/51/15/168345115.db2.gz CGMFSXWWICXGTN-ZETCQYMHSA-N 1 0 152.197 0.808 40 0 ACABRO C[C@@H](C[NH3+])Oc1ncccn1 217583706 168345228 /nfs/dbraw/zinc/34/52/28/168345228.db2.gz RJSLLGOQGIZPMV-LURJTMIESA-N 1 0 153.185 0.203 40 0 ACABRO C[C@@H](CO)[NH2+]Cc1cncs1 54770519 168349991 /nfs/dbraw/zinc/34/99/91/168349991.db2.gz MAIPOWKYXJDUHH-LURJTMIESA-N 1 0 172.253 0.614 40 0 ACABRO C[C@@H](CO)[NH2+][C@@H]1CCCSC1 61573008 168350487 /nfs/dbraw/zinc/35/04/87/168350487.db2.gz NEOUJPUMKRAYHS-JGVFFNPUSA-N 1 0 175.297 0.852 40 0 ACABRO C[C@@H](CO)[NH2+]C1CCC1 44480649 168350562 /nfs/dbraw/zinc/35/05/62/168350562.db2.gz KAQXOMBRXYAQAB-LURJTMIESA-N 1 0 129.203 0.509 40 0 ACABRO C[C@@H](CO)[NH2+]Cc1cccn1C 50595176 168350774 /nfs/dbraw/zinc/35/07/74/168350774.db2.gz QYYFZPWKXCIFIX-QMMMGPOBSA-N 1 0 168.240 0.496 40 0 ACABRO C[C@@H](CO)[NH2+]Cc1ccccn1 35602516 168350967 /nfs/dbraw/zinc/35/09/67/168350967.db2.gz UNXXZZBCTYIRIR-QMMMGPOBSA-N 1 0 166.224 0.552 40 0 ACABRO C[C@@H](CO)[NH2+]Cc1cccnc1 35603607 168351116 /nfs/dbraw/zinc/35/11/16/168351116.db2.gz PJEZDDRBZIDPCZ-QMMMGPOBSA-N 1 0 166.224 0.552 40 0 ACABRO C[C@@H](CO)[NH2+][C@@H](C)c1cnn(C)c1 44495907 168351269 /nfs/dbraw/zinc/35/12/69/168351269.db2.gz DKEIVWAOVKKGNS-YUMQZZPRSA-N 1 0 183.255 0.452 40 0 ACABRO C[C@@H](CO)[NH2+]CC1CCOCC1 52172078 168351510 /nfs/dbraw/zinc/35/15/10/168351510.db2.gz RYAGKWYTKNIWTF-QMMMGPOBSA-N 1 0 173.256 0.383 40 0 ACABRO C[C@@H](CO)[NH2+]Cc1ccncc1 35603588 168351543 /nfs/dbraw/zinc/35/15/43/168351543.db2.gz TVGRKOKDINTLRD-QMMMGPOBSA-N 1 0 166.224 0.552 40 0 ACABRO C[C@@H](CO)[NH2+][C@H](C)c1cnn(C)c1 44495909 168352334 /nfs/dbraw/zinc/35/23/34/168352334.db2.gz DKEIVWAOVKKGNS-JGVFFNPUSA-N 1 0 183.255 0.452 40 0 ACABRO C[C@@H](CO)[NH2+][C@H]1CCCSC1 61573011 168353179 /nfs/dbraw/zinc/35/31/79/168353179.db2.gz NEOUJPUMKRAYHS-YUMQZZPRSA-N 1 0 175.297 0.852 40 0 ACABRO C[C@@H](F)C(N)=[NH2+] 257197744 168356685 /nfs/dbraw/zinc/35/66/85/168356685.db2.gz IEYONQPMIVOIIH-UWTATZPHSA-N 1 0 90.101 0.280 40 0 ACABRO C[C@@H]([NH3+])C(=O)Nc1ccc(O)cc1 37040506 168357778 /nfs/dbraw/zinc/35/77/78/168357778.db2.gz VKFBFGWCYFWFQT-ZCFIWIBFSA-N 1 0 180.207 0.678 40 0 ACABRO C[C@@H]([NH3+])C(=O)Nc1nccs1 19482300 168357948 /nfs/dbraw/zinc/35/79/48/168357948.db2.gz QQIDQCPLAQSUOJ-SCSAIBSYSA-N 1 0 171.225 0.429 40 0 ACABRO C[C@@H]([NH3+])C(=O)C1CC1 82411796 168358580 /nfs/dbraw/zinc/35/85/80/168358580.db2.gz ULIMPCRNBRPQQS-SCSAIBSYSA-N 1 0 113.160 0.313 40 0 ACABRO C[C@@H]([NH3+])C(=O)N(C)Cc1ccncc1 36776822 168358824 /nfs/dbraw/zinc/35/88/24/168358824.db2.gz XEPXPNXUTNFBAY-MRVPVSSYSA-N 1 0 193.250 0.387 40 0 in-vitro ACABRO C[C@@H]([NH3+])C(=O)Nc1ccccn1 42238438 168358834 /nfs/dbraw/zinc/35/88/34/168358834.db2.gz BCZMGGOFVZDAQO-ZCFIWIBFSA-N 1 0 165.196 0.367 40 0 ACABRO C[C@@H]([NH3+])C(=O)C(C)(C)C 72208887 168359272 /nfs/dbraw/zinc/35/92/72/168359272.db2.gz KIRDOBGZMYZADK-RXMQYKEDSA-N 1 0 129.203 0.949 40 0 ACABRO C[C@@H]([NH3+])C(=S)N1CCCC1 86860297 168360116 /nfs/dbraw/zinc/36/01/16/168360116.db2.gz JUPUJRCJICHRIW-ZCFIWIBFSA-N 1 0 158.270 0.757 40 0 ACABRO C[C@@H]([NH3+])CC(F)F 53648384 168360662 /nfs/dbraw/zinc/36/06/62/168360662.db2.gz AAOJRPSNKWSTFL-GSVOUGTGSA-N 1 0 109.119 0.989 40 0 ACABRO C[C@@H]([NH3+])CCC(=O)N(C)C 69838944 168361012 /nfs/dbraw/zinc/36/10/12/168361012.db2.gz SACMKSSUVAEAJX-ZCFIWIBFSA-N 1 0 144.218 0.202 40 0 ACABRO C[C@@H]([NH3+])CN1C(=O)Cc2ccccc21 19262933 168361629 /nfs/dbraw/zinc/36/16/29/168361629.db2.gz ZGZICQIGWDJLPV-MRVPVSSYSA-N 1 0 190.246 0.923 40 0 ACABRO C[C@@H]([NH3+])CCN1C[C@@H](C)O[C@H](C)C1 36874810 168361780 /nfs/dbraw/zinc/36/17/80/168361780.db2.gz KXDWRBIAWWLYMN-OPRDCNLKSA-N 1 0 186.299 0.833 40 0 ACABRO C[C@@H]([NH3+])CN(C)CCc1ccccn1 20074316 168362487 /nfs/dbraw/zinc/36/24/87/168362487.db2.gz YKRCFZXOFYMEIT-SNVBAGLBSA-N 1 0 193.294 0.903 40 0 ACABRO C[C@@H]([NH3+])CN(C)CCc1ccncc1 48259957 168362814 /nfs/dbraw/zinc/36/28/14/168362814.db2.gz GNGCNJJHDGKQSN-SNVBAGLBSA-N 1 0 193.294 0.903 40 0 ACABRO C[C@@H]([NH3+])[C@@H](O)c1cccnc1 20216940 168365994 /nfs/dbraw/zinc/36/59/94/168365994.db2.gz YCESFXKVLQPUBR-HTRCEHHLSA-N 1 0 152.197 0.462 40 0 ACABRO C[C@@H]([NH3+])[C@@H](C)OCc1c[nH]cn1 257197962 168366706 /nfs/dbraw/zinc/36/67/06/168366706.db2.gz OUFLFVMEXPWIDN-RNFRBKRXSA-N 1 0 169.228 0.662 40 0 ACABRO C[C@@H]([NH3+])[C@@H](O)C(=O)OC(C)(C)C 2386543 168366744 /nfs/dbraw/zinc/36/67/44/168366744.db2.gz KMUQLNSVLPPTEO-PHDIDXHHSA-N 1 0 175.228 0.036 40 0 ACABRO C[C@@H]([NH3+])[C@@H]([NH3+])CCCCCC(=O)[O-] 19364248 168366867 /nfs/dbraw/zinc/36/68/67/168366867.db2.gz KCEGBPIYGIWCDH-SFYZADRCSA-N 1 0 188.271 0.696 40 0 in-vitro,metabolite ACABRO C[C@@H]([NH3+])[C@@H](O)c1ccccn1 20216726 168366880 /nfs/dbraw/zinc/36/68/80/168366880.db2.gz AFLMCYTVJYGOEG-HTRCEHHLSA-N 1 0 152.197 0.462 40 0 ACABRO C[C@@H]([NH3+])Cn1nnc2ccccc21 11849642 168366886 /nfs/dbraw/zinc/36/68/86/168366886.db2.gz HFIFZHVKGMAMGR-SSDOTTSWSA-N 1 0 176.223 0.779 40 0 ACABRO C[C@@H]([NH3+])[C@H](O)c1ccccn1 20216728 168368331 /nfs/dbraw/zinc/36/83/31/168368331.db2.gz AFLMCYTVJYGOEG-SVRRBLITSA-N 1 0 152.197 0.462 40 0 ACABRO C[C@@H]([NH3+])[C@H](O)c1cccnc1 20216942 168368332 /nfs/dbraw/zinc/36/83/32/168368332.db2.gz YCESFXKVLQPUBR-SVRRBLITSA-N 1 0 152.197 0.462 40 0 ACABRO C[C@@H]([NH3+])[C@H]([NH3+])CCCCCC(=O)[O-] 19364246 168368352 /nfs/dbraw/zinc/36/83/52/168368352.db2.gz KCEGBPIYGIWCDH-HTQZYQBOSA-N 1 0 188.271 0.696 40 0 in-vitro,metabolite ACABRO C[C@@H]([NH3+])[C@H](O)C(C)(C)C 43297051 168368505 /nfs/dbraw/zinc/36/85/05/168368505.db2.gz ATYMCZHXTLXHNA-RITPCOANSA-N 1 0 131.219 0.741 40 0 ACABRO C[C@@H]([NH3+])[C@H](C)CC(=O)N(C)C 72208155 168368804 /nfs/dbraw/zinc/36/88/04/168368804.db2.gz WHOFVPGJKMHRJV-RNFRBKRXSA-N 1 0 158.245 0.448 40 0 ACABRO C[C@@H]([NH3+])[C@H](C)CCO 84377701 168368863 /nfs/dbraw/zinc/36/88/63/168368863.db2.gz ARPFQJSOTZIOMN-PHDIDXHHSA-N 1 0 117.192 0.352 40 0 ACABRO C[C@@H]([NH3+])[C@H](O)c1ccc(O)cc1 154800 168368966 /nfs/dbraw/zinc/36/89/66/168368966.db2.gz JAYBQRKXEFDRER-MUWHJKNJSA-N 1 0 167.208 0.773 40 0 biogenic,in-vitro ACABRO C[C@@H]([NH3+])c1ccc(OC2COC2)nc1 96526638 168370340 /nfs/dbraw/zinc/37/03/40/168370340.db2.gz GLKKZISWEVGMJW-SSDOTTSWSA-N 1 0 194.234 0.879 40 0 ACABRO C[C@@H]([NH3+])c1ccc(N)nc1 72225129 168370418 /nfs/dbraw/zinc/37/04/18/168370418.db2.gz MVHGTVYTJVRQKK-RXMQYKEDSA-N 1 0 137.186 0.684 40 0 ACABRO C[C@@H]([NH3+])c1cc(O)ccc1CO 71614719 168370485 /nfs/dbraw/zinc/37/04/85/168370485.db2.gz QPJQCDIYLLXZGG-ZCFIWIBFSA-N 1 0 167.208 0.904 40 0 ACABRO C[C@@H]([NH3+])c1cc2c([nH]c1=O)CCC2 82673376 168370591 /nfs/dbraw/zinc/37/05/91/168370591.db2.gz BBTNVBDCNPXZSI-ZCFIWIBFSA-N 1 0 178.235 0.883 40 0 ACABRO C[C@@H]([NH3+])c1ccc[nH]c1=O 82662646 168371054 /nfs/dbraw/zinc/37/10/54/168371054.db2.gz JANFAROJEDNQSA-RXMQYKEDSA-N 1 0 138.170 0.395 40 0 ACABRO C[C@@H]([NH3+])c1cnc(N)nc1 40448482 168371620 /nfs/dbraw/zinc/37/16/20/168371620.db2.gz PLXIMYFDIOUMRY-SCSAIBSYSA-N 1 0 138.174 0.079 40 0 ACABRO C[C@@H]([NH3+])c1nc2ccccc2c(=O)[nH]1 82530201 168371674 /nfs/dbraw/zinc/37/16/74/168371674.db2.gz HBVIYECEIAROEK-ZCFIWIBFSA-N 1 0 189.218 0.943 40 0 ACABRO C[C@@H]([NH3+])c1nc([C@H]2CCCO2)n[nH]1 82510254 168372025 /nfs/dbraw/zinc/37/20/25/168372025.db2.gz JPLDGOJNDDMJEU-PHDIDXHHSA-N 1 0 182.227 0.676 40 0 ACABRO C[C@@H]([NH3+])c1cnn2c1OCCC2 115520585 168372046 /nfs/dbraw/zinc/37/20/46/168372046.db2.gz MOERMDWFIGLRQU-ZCFIWIBFSA-N 1 0 167.212 0.685 40 0 ACABRO C[C@@H]([NH3+])c1nc(-c2ccccn2)n[nH]1 61843943 168372679 /nfs/dbraw/zinc/37/26/79/168372679.db2.gz VLODSBMRYAACAQ-ZCFIWIBFSA-N 1 0 189.222 0.886 40 0 ACABRO C[C@@H]([NH3+])c1nc([C@@H]2CCCO2)n[nH]1 82510252 168372900 /nfs/dbraw/zinc/37/29/00/168372900.db2.gz JPLDGOJNDDMJEU-RITPCOANSA-N 1 0 182.227 0.676 40 0 ACABRO C[C@@H]([NH3+])c1nnc(-c2ccncc2)[nH]1 13564838 168372931 /nfs/dbraw/zinc/37/29/31/168372931.db2.gz SGRQMGZSICUJLG-ZCFIWIBFSA-N 1 0 189.222 0.886 40 0 ACABRO C[C@@H]([NH3+])c1nc(-c2cccnc2)n[nH]1 61843933 168373016 /nfs/dbraw/zinc/37/30/16/168373016.db2.gz ATMXWRRKCZYAEA-ZCFIWIBFSA-N 1 0 189.222 0.886 40 0 ACABRO C[C@@H]([NH3+])c1ccn(CCF)n1 96524115 168373143 /nfs/dbraw/zinc/37/31/43/168373143.db2.gz QDLATGCIUMPMDQ-ZCFIWIBFSA-N 1 0 157.192 0.872 40 0 ACABRO C[C@@H]([NH3+])c1nc(Cn2cccn2)n[nH]1 95534663 168373152 /nfs/dbraw/zinc/37/31/52/168373152.db2.gz ODWOMKOCKAVBJE-ZCFIWIBFSA-N 1 0 192.226 0.069 40 0 ACABRO C[C@@H]([NH3+])c1nnc(C2CC2)[nH]1 41058768 168373178 /nfs/dbraw/zinc/37/31/78/168373178.db2.gz CEEZDHSCJXRQBH-SCSAIBSYSA-N 1 0 152.201 0.702 40 0 ACABRO C[C@@H]([NH3+])c1nc(-c2cnccn2)n[nH]1 34797558 168373196 /nfs/dbraw/zinc/37/31/96/168373196.db2.gz VPKKTCYNHHYISW-RXMQYKEDSA-N 1 0 190.210 0.281 40 0 ACABRO C[C@@H]([NH3+])c1nc2cnccc2n1C 84132357 168373838 /nfs/dbraw/zinc/37/38/38/168373838.db2.gz KYALOPWJULUIPG-ZCFIWIBFSA-N 1 0 176.223 0.988 40 0 ACABRO C[C@@H]([NH3+])c1nocc1C(=O)N(C)C 72208399 168373985 /nfs/dbraw/zinc/37/39/85/168373985.db2.gz CLMKJMGXQYVXRK-RXMQYKEDSA-N 1 0 183.211 0.396 40 0 ACABRO C[C@@H]([NH3+])c1nc2cc[nH]cc-2n1 45820796 168374126 /nfs/dbraw/zinc/37/41/26/168374126.db2.gz LELHMZWBGIPGMK-RXMQYKEDSA-N 1 0 162.196 0.978 40 0 ACABRO C[C@@H]([NH3+])c1nc2cnccc2c(=O)[nH]1 96510439 168374182 /nfs/dbraw/zinc/37/41/82/168374182.db2.gz NMHZSJDWVAKOBO-RXMQYKEDSA-N 1 0 190.206 0.338 40 0 ACABRO C[C@@H](NC(=O)C[NH3+])c1ccc(F)cc1 40414588 168376814 /nfs/dbraw/zinc/37/68/14/168376814.db2.gz ASEVACYAZCTXDD-SSDOTTSWSA-N 1 0 196.225 0.962 40 0 in-vitro ACABRO C[C@@H](NC(=O)C[NH3+])c1nccs1 70634152 168377780 /nfs/dbraw/zinc/37/77/80/168377780.db2.gz VIOAARSMLKEROU-RXMQYKEDSA-N 1 0 185.252 0.279 40 0 ACABRO C[C@@H]([NH2+]C1CC1)C(=O)N1CCCC1 20299955 168379779 /nfs/dbraw/zinc/37/97/79/168379779.db2.gz KFIMCSCXHINEFY-MRVPVSSYSA-N 1 0 182.267 0.749 40 0 ACABRO C[C@@H]([NH2+]CCN1CC1)C1CC1 19366389 168380683 /nfs/dbraw/zinc/38/06/83/168380683.db2.gz UCNINFDEUGLNPJ-MRVPVSSYSA-N 1 0 154.257 0.690 40 0 ACABRO C[C@@H]([NH2+]CCO)c1cnccn1 70024882 168380748 /nfs/dbraw/zinc/38/07/48/168380748.db2.gz JTTBCPYICQFTHC-SSDOTTSWSA-N 1 0 167.212 0.120 40 0 ACABRO C[C@@H]([NH2+]CCO)c1ccncc1 20597077 168380881 /nfs/dbraw/zinc/38/08/81/168380881.db2.gz LQSOFISTTFRYPO-MRVPVSSYSA-N 1 0 166.224 0.725 40 0 ACABRO C[C@@H]([NH2+]CCO)c1nccs1 45206158 168380901 /nfs/dbraw/zinc/38/09/01/168380901.db2.gz DGAAWOWMSRPPTO-ZCFIWIBFSA-N 1 0 172.253 0.786 40 0 ACABRO C[C@@H]([NH2+]CCO)c1cccnc1 20597075 168381895 /nfs/dbraw/zinc/38/18/95/168381895.db2.gz RRJHTTVGIGLRDK-MRVPVSSYSA-N 1 0 166.224 0.725 40 0 ACABRO C[C@@H]([NH2+]CCCO)c1cnn(C)c1 44495442 168382103 /nfs/dbraw/zinc/38/21/03/168382103.db2.gz ACYDEOHHFYTNQX-MRVPVSSYSA-N 1 0 183.255 0.453 40 0 ACABRO C[C@@H]([NH2+]CCO)c1ccccn1 20597079 168382391 /nfs/dbraw/zinc/38/23/91/168382391.db2.gz MFOSOMGHCOWFFB-MRVPVSSYSA-N 1 0 166.224 0.725 40 0 ACABRO C[C@@H](O)CC[NH2+]CC1CCOCC1 82992820 168388967 /nfs/dbraw/zinc/38/89/67/168388967.db2.gz VDDBOGXENXBHNO-SECBINFHSA-N 1 0 187.283 0.774 40 0 ACABRO C[C@@H](O)C1(C[NH3+])CC1 96527015 168389131 /nfs/dbraw/zinc/38/91/31/168389131.db2.gz TWEHHQLMJNJXOR-RXMQYKEDSA-N 1 0 115.176 0.106 40 0 ACABRO C[C@@H](O)CC[NH2+]C1CCC1 82994155 168389171 /nfs/dbraw/zinc/38/91/71/168389171.db2.gz SHYYHWDWRSCICZ-SSDOTTSWSA-N 1 0 143.230 0.899 40 0 ACABRO C[C@@H](O)C[N@@H+]1CCCN(C)CC1 37693787 168390681 /nfs/dbraw/zinc/39/06/81/168390681.db2.gz JYYZLOILTFDDRF-SECBINFHSA-N 1 0 172.272 0.005 40 0 ACABRO C[C@@H](O)C[NH+]1CCSCC1 2513796 168393161 /nfs/dbraw/zinc/39/31/61/168393161.db2.gz HUJGFZBJVXQNFF-SSDOTTSWSA-N 1 0 161.270 0.416 40 0 in-vitro ACABRO C[C@@H](O)C[NH2+]CCC1CC1 83894577 168393287 /nfs/dbraw/zinc/39/32/87/168393287.db2.gz QEZPZOIBXUWCHG-SSDOTTSWSA-N 1 0 143.230 0.757 40 0 ACABRO C[C@@H](O)C[NH2+]C1CCC1 44480647 168393356 /nfs/dbraw/zinc/39/33/56/168393356.db2.gz AXIOIFOROCMGMP-ZCFIWIBFSA-N 1 0 129.203 0.509 40 0 ACABRO C[C@@H](O)C[NH2+]CC1CCOCC1 52172076 168394183 /nfs/dbraw/zinc/39/41/83/168394183.db2.gz IKDRJRRPXBJULT-MRVPVSSYSA-N 1 0 173.256 0.383 40 0 ACABRO C[C@@H](O)C[NH2+]CCNCc1ccco1 22777064 168394253 /nfs/dbraw/zinc/39/42/53/168394253.db2.gz WXMNZVVKEGUODK-SECBINFHSA-N 1 0 198.266 0.340 40 0 ACABRO C[C@@H](O)C[NH+]1C[C@@H](C)O[C@H](C)C1 37693694 168394475 /nfs/dbraw/zinc/39/44/75/168394475.db2.gz VTTSSRXYYVVNLI-IWSPIJDZSA-N 1 0 173.256 0.476 40 0 ACABRO C[C@@H](O)C[NH2+]Cc1cccn1C 8535109 168395268 /nfs/dbraw/zinc/39/52/68/168395268.db2.gz XDOFAZBKGIFXIU-MRVPVSSYSA-N 1 0 168.240 0.496 40 0 ACABRO C[C@@H](O)C[NH2+]Cc1cccnc1 5912753 168395349 /nfs/dbraw/zinc/39/53/49/168395349.db2.gz JEGXBSNUBNRUHD-MRVPVSSYSA-N 1 0 166.224 0.552 40 0 ACABRO C[C@@H](O)C[NH2+][C@H]1CCCSC1 61572998 168395549 /nfs/dbraw/zinc/39/55/49/168395549.db2.gz BNJAIZVCDYXSQH-SFYZADRCSA-N 1 0 175.297 0.852 40 0 ACABRO C[C@@H](O)C[NH2+]Cc1ccccn1 5141725 168395662 /nfs/dbraw/zinc/39/56/62/168395662.db2.gz SVJCONVIKRDPJV-MRVPVSSYSA-N 1 0 166.224 0.552 40 0 ACABRO C[C@@H](O)C[NH2+]Cc1ccncc1 5912755 168395982 /nfs/dbraw/zinc/39/59/82/168395982.db2.gz AMSSEAYOHAZSNJ-MRVPVSSYSA-N 1 0 166.224 0.552 40 0 ACABRO C[C@@H](O)C[NH2+]Cc1cncs1 54770518 168396082 /nfs/dbraw/zinc/39/60/82/168396082.db2.gz JTQLJTIBVODQJW-ZCFIWIBFSA-N 1 0 172.253 0.614 40 0 ACABRO C[C@@H](O)C[NH2+][C@@H]1CCCSC1 61572994 168396315 /nfs/dbraw/zinc/39/63/15/168396315.db2.gz BNJAIZVCDYXSQH-HTQZYQBOSA-N 1 0 175.297 0.852 40 0 ACABRO C[C@@H](O)COC1CC[NH2+]CC1 39395210 168396337 /nfs/dbraw/zinc/39/63/37/168396337.db2.gz KPRSMNXEKIFCMX-SSDOTTSWSA-N 1 0 159.229 0.136 40 0 ACABRO C[C@@H](O)[C@@H]([NH3+])c1ccco1 41166942 168396868 /nfs/dbraw/zinc/39/68/68/168396868.db2.gz XZPWGLRBIYTALR-IYSWYEEDSA-N 1 0 141.170 0.660 40 0 ACABRO C[C@@H](O)[NH+]1CCCCC1 33646722 168397944 /nfs/dbraw/zinc/39/79/44/168397944.db2.gz MADORZDTLHDDEN-SSDOTTSWSA-N 1 0 129.203 0.811 40 0 ACABRO C[C@@H](O)[C@@H]1CC(F)(F)C[NH2+]1 72208861 168397976 /nfs/dbraw/zinc/39/79/76/168397976.db2.gz GQEJHVTVPJPMRW-UHNVWZDZSA-N 1 0 151.156 0.364 40 0 ACABRO C[C@@H](O)[C@H]1CC(F)(F)C[NH2+]1 72208863 168399139 /nfs/dbraw/zinc/39/91/39/168399139.db2.gz GQEJHVTVPJPMRW-RFZPGFLSSA-N 1 0 151.156 0.364 40 0 ACABRO C[C@@H](O)[C@H]([NH3+])c1ccco1 41166938 168399223 /nfs/dbraw/zinc/39/92/23/168399223.db2.gz XZPWGLRBIYTALR-VDTYLAMSSA-N 1 0 141.170 0.660 40 0 ACABRO C[C@@H](OCC[NH3+])c1cnn(C)c1 72219922 168402103 /nfs/dbraw/zinc/40/21/03/168402103.db2.gz TYBXXLLYNSYKLG-SSDOTTSWSA-N 1 0 169.228 0.456 40 0 ACABRO C[C@@H]1CCCC[N@@H+]1C[C@@H]1COCCN1 83874130 168414897 /nfs/dbraw/zinc/41/48/97/168414897.db2.gz LOKLVVRXLVWIQB-GHMZBOCLSA-N 1 0 198.310 0.849 40 0 ACABRO C[C@@H]1CCCN(C(=[NH2+])CO)C1 218745205 168419538 /nfs/dbraw/zinc/41/95/38/168419538.db2.gz LJDVTAICIPSWMW-SSDOTTSWSA-N 1 0 156.229 0.688 40 0 ACABRO C[C@@H]1CC[NH2+]C[C@@H]1C(=O)N(C)C 217781100 168435383 /nfs/dbraw/zinc/43/53/83/168435383.db2.gz IJVMQWQUSSPNMT-SFYZADRCSA-N 1 0 170.256 0.320 40 0 ACABRO C[C@@H]1CC[NH2+]C[C@@H]1C(=O)N1CCCC1 217679655 168435659 /nfs/dbraw/zinc/43/56/59/168435659.db2.gz LPRMQFDXQQLJKA-ZJUUUORDSA-N 1 0 196.294 0.854 40 0 ACABRO C[C@@H]1CC[C@@H](C)[NH+]1CCN 19366020 168436817 /nfs/dbraw/zinc/43/68/17/168436817.db2.gz WUMUXVGYNZRIEP-HTQZYQBOSA-N 1 0 142.246 0.818 40 0 in-vitro ACABRO C[C@@H]1CN(C(=O)C2CC2)CC[NH2+]1 62566425 168445838 /nfs/dbraw/zinc/44/58/38/168445838.db2.gz RTPKFZMQRBPBJU-SSDOTTSWSA-N 1 0 168.240 0.217 40 0 ACABRO C[C@@H]1CN(C(=[NH2+])CO)C[C@@H](C)O1 218745097 168445874 /nfs/dbraw/zinc/44/58/74/168445874.db2.gz IZQPMRVWZGEVDR-RNFRBKRXSA-N 1 0 172.228 0.065 40 0 ACABRO C[C@@H]1C[NH2+]CCN1C(=O)C(C)(C)C 54369985 168455340 /nfs/dbraw/zinc/45/53/40/168455340.db2.gz WETPYLKABKTQDR-MRVPVSSYSA-N 1 0 184.283 0.853 40 0 ACABRO C[C@@H]1C[NH2+]CCN1C(=O)c1ccco1 34076322 168455702 /nfs/dbraw/zinc/45/57/02/168455702.db2.gz ICJBMXSDFQGXKZ-MRVPVSSYSA-N 1 0 194.234 0.714 40 0 ACABRO C[C@@H]1C[NH2+][C@H]2CCC[C@@H]2O1 18504277 168458228 /nfs/dbraw/zinc/45/82/28/168458228.db2.gz XPEYZSODBOTKKV-CSMHCCOUSA-N 1 0 141.214 0.916 40 0 ACABRO C[C@@H]1COC[C@@H](C)C1[NH3+] 95091000 168460093 /nfs/dbraw/zinc/46/00/93/168460093.db2.gz BGRSQOFAZYANPI-PHDIDXHHSA-N 1 0 129.203 0.616 40 0 ACABRO C[C@@H]1C[C@@H](C[NH3+])C[C@H](CO)C1 4713439 168465908 /nfs/dbraw/zinc/46/59/08/168465908.db2.gz OCRWQOBBCGSFAT-IWSPIJDZSA-N 1 0 157.257 0.990 40 0 ACABRO C[C@@H]1C[C@@H](C[NH3+])C(=O)N(C)C1 217545134 168467206 /nfs/dbraw/zinc/46/72/06/168467206.db2.gz YMBXJJNRACTPPT-RQJHMYQMSA-N 1 0 156.229 0.060 40 0 ACABRO C[C@@H]1C[C@@H](O)[C@@H](C)[NH2+]1 217869279 168467770 /nfs/dbraw/zinc/46/77/70/168467770.db2.gz UDVPDDAIPDEMDZ-HSUXUTPPSA-N 1 0 115.176 0.118 40 0 ACABRO C[C@@H]1C[C@@H]2C[NH2+]CC[C@@H]2O1 218705925 168472318 /nfs/dbraw/zinc/47/23/18/168472318.db2.gz XPIMHZZYRMKPNT-PRJMDXOYSA-N 1 0 141.214 0.773 40 0 ACABRO C[C@@H]1C[C@H](C[NH3+])C[C@@H](CO)C1 2385754 168474023 /nfs/dbraw/zinc/47/40/23/168474023.db2.gz OCRWQOBBCGSFAT-VGMNWLOBSA-N 1 0 157.257 0.990 40 0 ACABRO C[C@@H]1C[C@H](OCCF)C[NH2+]1 217867130 168475439 /nfs/dbraw/zinc/47/54/39/168475439.db2.gz HODNQNNGJWSAAB-RQJHMYQMSA-N 1 0 147.193 0.723 40 0 ACABRO C[C@@H]1C[C@H]2CC[C@]1(CO)C[NH2+]2 4962509 168479339 /nfs/dbraw/zinc/47/93/39/168479339.db2.gz KDJLYTHCEGBLIT-IWSPIJDZSA-N 1 0 155.241 0.757 40 0 ACABRO C[C@@H]1[NH2+]CC[C@H](O)[C@H]1C 4697461 168484476 /nfs/dbraw/zinc/48/44/76/168484476.db2.gz RSBKVKZYGJSCDI-ACZMJKKPSA-N 1 0 129.203 0.365 40 0 ACABRO C[C@@H]1[NH2+]CC[C@@H](O)[C@@H]1C 13562437 168485079 /nfs/dbraw/zinc/48/50/79/168485079.db2.gz RSBKVKZYGJSCDI-DSYKOEDSSA-N 1 0 129.203 0.365 40 0 ACABRO C[C@@H]1[C@@H](O)CC[NH2+][C@@H]1C 4697462 168493173 /nfs/dbraw/zinc/49/31/73/168493173.db2.gz RSBKVKZYGJSCDI-XVMARJQXSA-N 1 0 129.203 0.365 40 0 ACABRO C[C@@]([NH3+])(CO)c1ccncc1 38124597 168496597 /nfs/dbraw/zinc/49/65/97/168496597.db2.gz PBHLHMMVBMRXSG-MRVPVSSYSA-N 1 0 152.197 0.248 40 0 ACABRO C[C@@]1(C[NH3+])CCCOC1 62193141 168499486 /nfs/dbraw/zinc/49/94/86/168499486.db2.gz NHPAHRMUGJBXNA-ZETCQYMHSA-N 1 0 129.203 0.762 40 0 in-vitro ACABRO C[C@@]1(O)CCCC[C@H]1[NH3+] 60166802 168503251 /nfs/dbraw/zinc/50/32/51/168503251.db2.gz GOMUTBIHKDUNDP-RNFRBKRXSA-N 1 0 129.203 0.639 40 0 ACABRO C[C@H](CC[NH3+])n1cccn1 20313307 168527304 /nfs/dbraw/zinc/52/73/04/168527304.db2.gz OAHMSQXNAIPBGB-SSDOTTSWSA-N 1 0 139.202 0.793 40 0 ACABRO C[C@H](C[NH3+])Sc1ncccn1 43514592 168531858 /nfs/dbraw/zinc/53/18/58/168531858.db2.gz NGWVNVVSQRSUHM-ZCFIWIBFSA-N 1 0 169.253 0.916 40 0 ACABRO C[C@H]([NH3+])C(=S)N1CCSC1 13529572 168545990 /nfs/dbraw/zinc/54/59/90/168545990.db2.gz NRUOPZCNSMPDPG-YFKPBYRVSA-N 1 0 176.310 0.667 40 0 in-vivo ACABRO C[C@H]([NH3+])CN1C(=O)Cc2ccccc21 19262936 168549366 /nfs/dbraw/zinc/54/93/66/168549366.db2.gz ZGZICQIGWDJLPV-QMMMGPOBSA-N 1 0 190.246 0.923 40 0 ACABRO C[C@H]([NH3+])Cn1nnc2ccccc21 11849643 168551979 /nfs/dbraw/zinc/55/19/79/168551979.db2.gz HFIFZHVKGMAMGR-ZETCQYMHSA-N 1 0 176.223 0.779 40 0 ACABRO C[C@H]([NH3+])[C@@H](O)c1ccccn1 20216727 168552836 /nfs/dbraw/zinc/55/28/36/168552836.db2.gz AFLMCYTVJYGOEG-POYBYMJQSA-N 1 0 152.197 0.462 40 0 ACABRO C[C@H]([NH3+])[C@@H](O)c1cccnc1 20216941 168552883 /nfs/dbraw/zinc/55/28/83/168552883.db2.gz YCESFXKVLQPUBR-POYBYMJQSA-N 1 0 152.197 0.462 40 0 ACABRO C[C@H]([NH3+])[C@H](O)c1ccccn1 20216729 168553575 /nfs/dbraw/zinc/55/35/75/168553575.db2.gz AFLMCYTVJYGOEG-XPUUQOCRSA-N 1 0 152.197 0.462 40 0 ACABRO C[C@H]([NH3+])[C@H](C)CC(=O)N(C)C 72208157 168553619 /nfs/dbraw/zinc/55/36/19/168553619.db2.gz WHOFVPGJKMHRJV-RQJHMYQMSA-N 1 0 158.245 0.448 40 0 ACABRO C[C@H]([NH3+])[C@H](O)C(=O)OC(C)(C)C 2386544 168553875 /nfs/dbraw/zinc/55/38/75/168553875.db2.gz KMUQLNSVLPPTEO-WDSKDSINSA-N 1 0 175.228 0.036 40 0 ACABRO C[C@H]([NH3+])c1ccc(N)nc1 72225128 168555036 /nfs/dbraw/zinc/55/50/36/168555036.db2.gz MVHGTVYTJVRQKK-YFKPBYRVSA-N 1 0 137.186 0.684 40 0 ACABRO C[C@H]([NH3+])c1nc(Cn2cccn2)n[nH]1 95534662 168557155 /nfs/dbraw/zinc/55/71/55/168557155.db2.gz ODWOMKOCKAVBJE-LURJTMIESA-N 1 0 192.226 0.069 40 0 ACABRO C[C@H]([NH2+][C@@H](C)[C@@H](C)O)[C@@H](C)O 4582820 168568768 /nfs/dbraw/zinc/56/87/68/168568768.db2.gz BVXKSRVXGSQWLE-RULNZFCNSA-N 1 0 161.245 0.115 40 0 ACABRO C[C@H](O)CC[NH2+]CC1CCOCC1 82992819 168575712 /nfs/dbraw/zinc/57/57/12/168575712.db2.gz VDDBOGXENXBHNO-VIFPVBQESA-N 1 0 187.283 0.774 40 0 ACABRO C[C@H](O)C[NH2+][C@@H](C)c1cnn(C)c1 44495898 168579350 /nfs/dbraw/zinc/57/93/50/168579350.db2.gz GJKGLYZHOYTOTJ-YUMQZZPRSA-N 1 0 183.255 0.452 40 0 ACABRO C[C@H](O)C[NH2+]CCNCc1ccco1 38234303 168579569 /nfs/dbraw/zinc/57/95/69/168579569.db2.gz WXMNZVVKEGUODK-VIFPVBQESA-N 1 0 198.266 0.340 40 0 ACABRO C[C@H](O)C[NH2+][C@@H]1CCCSC1 61572991 168579611 /nfs/dbraw/zinc/57/96/11/168579611.db2.gz BNJAIZVCDYXSQH-JGVFFNPUSA-N 1 0 175.297 0.852 40 0 ACABRO C[C@H](O)C[NH2+]C1CCC1 44480645 168580159 /nfs/dbraw/zinc/58/01/59/168580159.db2.gz AXIOIFOROCMGMP-LURJTMIESA-N 1 0 129.203 0.509 40 0 ACABRO C[C@H](O)[C@H](C)[NH2+][C@@H](C)[C@@H](C)O 4582822 168585625 /nfs/dbraw/zinc/58/56/25/168585625.db2.gz BVXKSRVXGSQWLE-DKXJUACHSA-N 1 0 161.245 0.115 40 0 ACABRO C[C@H](OCC[NH3+])c1cnn(C)c1 72219921 168588035 /nfs/dbraw/zinc/58/80/35/168588035.db2.gz TYBXXLLYNSYKLG-ZETCQYMHSA-N 1 0 169.228 0.456 40 0 ACABRO C[C@H](c1ccccn1)N(C)C(=O)C[NH3+] 79421792 168591708 /nfs/dbraw/zinc/59/17/08/168591708.db2.gz YEPWPRRFGHWWQZ-MRVPVSSYSA-N 1 0 193.250 0.560 40 0 ACABRO C[C@H]1CCCN(C(=[NH2+])CO)C1 218745252 168602906 /nfs/dbraw/zinc/60/29/06/168602906.db2.gz LJDVTAICIPSWMW-ZETCQYMHSA-N 1 0 156.229 0.688 40 0 ACABRO C[C@H]1CC[NH2+]C[C@@H]1C(=O)NC1CC1 217679365 168618214 /nfs/dbraw/zinc/61/82/14/168618214.db2.gz SIVKZNSHOZHLHS-CBAPKCEASA-N 1 0 182.267 0.511 40 0 ACABRO C[C@H]1CC[NH2+]C[C@@H]1C(=O)N(C)C 217781199 168620087 /nfs/dbraw/zinc/62/00/87/168620087.db2.gz IJVMQWQUSSPNMT-YUMQZZPRSA-N 1 0 170.256 0.320 40 0 ACABRO C[C@H]1CC[C@H]2NCC[NH2+][C@@H]2C1 22579469 168626292 /nfs/dbraw/zinc/62/62/92/168626292.db2.gz GMSZNXUWXJEGNT-DJLDLDEBSA-N 1 0 154.257 0.736 40 0 ACABRO C[C@H]1CCc2n[nH+]c(NN)cc2C1 39249972 168627758 /nfs/dbraw/zinc/62/77/58/168627758.db2.gz OGDADSDOQBKGPF-LURJTMIESA-N 1 0 178.239 0.887 40 0 ACABRO C[C@H]1CN(C2=[NH+]CCN2)C[C@@H](C)O1 100080423 168632385 /nfs/dbraw/zinc/63/23/85/168632385.db2.gz SPHOJUFJKJJFIR-OCAPTIKFSA-N 1 0 183.255 0.055 40 0 ACABRO C[C@H]1C[C@@H](C)CN(C(N)=[NH2+])C1 100231638 168646869 /nfs/dbraw/zinc/64/68/69/168646869.db2.gz SIMZYHKFUYGMAA-KNVOCYPGSA-N 1 0 155.245 0.858 40 0 ACABRO C[C@H]1CSC2=C(C[NH2+]CC2)[C@H]1O 71256267 168647540 /nfs/dbraw/zinc/64/75/40/168647540.db2.gz BSCBDNQTXGVUDT-RCOVLWMOSA-N 1 0 185.292 0.978 40 0 ACABRO C[C@H]1C[C@@H](O)C[N@@H+]1CC1CC1 217872474 168651254 /nfs/dbraw/zinc/65/12/54/168651254.db2.gz ZPFXUVVKSJTCDZ-IONNQARKSA-N 1 0 155.241 0.852 40 0 ACABRO C[C@H]1C[C@@H](O)[C@H](C)C[NH2+]1 4843855 168652958 /nfs/dbraw/zinc/65/29/58/168652958.db2.gz JDAPNCWTYAIVCT-DSYKOEDSSA-N 1 0 129.203 0.365 40 0 ACABRO C[C@H]1C[C@@H]1C(=O)N1C[C@H]2CC[NH2+][C@H]2C1 96054086 168653447 /nfs/dbraw/zinc/65/34/47/168653447.db2.gz VPBJOVRGZOHRMC-JXUBOQSCSA-N 1 0 194.278 0.463 40 0 ACABRO C[C@H]1C[C@H]1C(=O)N1C[C@H]2CC[NH2+][C@H]2C1 96054088 168661854 /nfs/dbraw/zinc/66/18/54/168661854.db2.gz VPBJOVRGZOHRMC-JLIMGVALSA-N 1 0 194.278 0.463 40 0 ACABRO C[C@H]1C[C@H]2C[NH2+]CC[C@H]2O1 306142963 168666319 /nfs/dbraw/zinc/66/63/19/168666319.db2.gz XPIMHZZYRMKPNT-BIIVOSGPSA-N 1 0 141.214 0.773 40 0 ACABRO C[C@](O)(C[NH3+])c1ccncc1 71494335 168683785 /nfs/dbraw/zinc/68/37/85/168683785.db2.gz SELAQYSVQSAABE-QMMMGPOBSA-N 1 0 152.197 0.248 40 0 ACABRO C[C@]1(C(F)(F)F)C[NH2+]C[C@@H]1CO 83294606 168685294 /nfs/dbraw/zinc/68/52/94/168685294.db2.gz HLUKLYHUWNIYHM-RITPCOANSA-N 1 0 183.173 0.767 40 0 ACABRO C[C@]12CC[NH2+][C@H]1CCCCC(=O)N2 205684977 168691476 /nfs/dbraw/zinc/69/14/76/168691476.db2.gz JYHHPPAKGIDASD-WPRPVWTQSA-N 1 0 182.267 0.797 40 0 ACABRO C[C@]12CC[C@](C[NH3+])(CC(=O)C1)O2 3851596 168692810 /nfs/dbraw/zinc/69/28/10/168692810.db2.gz YBJILWGAIJVJPI-DTWKUNHWSA-N 1 0 169.224 0.616 40 0 ACABRO Cc1[nH]c(=O)ccc1C[NH3+] 72224796 168696033 /nfs/dbraw/zinc/69/60/33/168696033.db2.gz YYAIDHMMHGAEHQ-UHFFFAOYSA-N 1 0 138.170 0.142 40 0 ACABRO C[n+]1cccc2[nH]ccc21 35854839 168696700 /nfs/dbraw/zinc/69/67/00/168696700.db2.gz SELLQELQMGEERR-UHFFFAOYSA-O 1 0 133.174 0.992 40 0 ACABRO Cc1c(-c2cc(C[NH3+])on2)cnn1C 35655515 168703220 /nfs/dbraw/zinc/70/32/20/168703220.db2.gz UTITYUYXLGNYTC-UHFFFAOYSA-N 1 0 192.222 0.842 40 0 ACABRO Cc1c(C[C@H](C)[NH3+])cnn1C 44462099 168710215 /nfs/dbraw/zinc/71/02/15/168710215.db2.gz WQLIPQMBZODCFN-LURJTMIESA-N 1 0 153.229 0.618 40 0 ACABRO Cc1cc(C2(C[NH3+])CC2)no1 72220674 168748789 /nfs/dbraw/zinc/74/87/89/168748789.db2.gz YORMMORERRZVGB-UHFFFAOYSA-N 1 0 152.197 0.973 40 0 ACABRO Cc1cc(C)nc(O[C@H]2CC[NH2+]C2)n1 51868053 168749365 /nfs/dbraw/zinc/74/93/65/168749365.db2.gz KBEIDAYCVWKLDA-VIFPVBQESA-N 1 0 193.250 0.834 40 0 ACABRO Cc1cc([C@@H]2C[NH2+]CCO2)n[nH]1 82855824 168778848 /nfs/dbraw/zinc/77/88/48/168778848.db2.gz LFQRYZIGXJRMPF-QMMMGPOBSA-N 1 0 167.212 0.379 40 0 ACABRO Cc1cc([C@@H](O)CC[NH3+])n(C)n1 72206723 168779782 /nfs/dbraw/zinc/77/97/82/168779782.db2.gz YZKPBPHPRGXYRZ-QMMMGPOBSA-N 1 0 169.228 0.111 40 0 ACABRO Cc1cc2c(C[NH3+])ncnc2[nH]1 238500434 168784452 /nfs/dbraw/zinc/78/44/52/168784452.db2.gz NXNASJOGZQMDNH-UHFFFAOYSA-N 1 0 162.196 0.725 40 0 ACABRO Cc1ccc(N2CC(=O)[O+]=N2)cc1 1668375 168793817 /nfs/dbraw/zinc/79/38/17/168793817.db2.gz XIIZHMNSBLVHKS-UHFFFAOYSA-O 1 0 177.183 0.965 40 0 in-vitro ACABRO Cc1ccc(C[NH2+]C[C@@H](O)CO)o1 85246980 168813207 /nfs/dbraw/zinc/81/32/07/168813207.db2.gz QIDZJRQUCFAAQG-MRVPVSSYSA-N 1 0 185.223 0.031 40 0 ACABRO Cc1ccc(C[C@@H](O)C[NH3+])cc1 41167971 168815936 /nfs/dbraw/zinc/81/59/36/168815936.db2.gz DNTKUYPEHLUNDP-SNVBAGLBSA-N 1 0 165.236 0.857 40 0 ACABRO Cc1ccc(F)c(NN)[nH+]1 104569043 168819276 /nfs/dbraw/zinc/81/92/76/168819276.db2.gz MFIOGUYFUVZPFZ-UHFFFAOYSA-N 1 0 141.149 0.815 40 0 ACABRO Cc1ccc(OCC[NH2+]CCO)cc1 1655731 168831594 /nfs/dbraw/zinc/83/15/94/168831594.db2.gz KWMNSTZASUOSGH-UHFFFAOYSA-N 1 0 195.262 0.956 40 0 ACABRO Cc1ccc(OC[C@H]2CC[NH2+]C2)nn1 51888814 168832065 /nfs/dbraw/zinc/83/20/65/168832065.db2.gz SHWUMTMJRYXIPW-VIFPVBQESA-N 1 0 193.250 0.773 40 0 ACABRO Cc1ccc([C@@H]([NH3+])C(N)=O)cc1 37460205 168835308 /nfs/dbraw/zinc/83/53/08/168835308.db2.gz QMVANIBXJYTCBD-MRVPVSSYSA-N 1 0 164.208 0.480 40 0 ACABRO Cc1ccc2c(c1)[C@@H](C[NH3+])C(=O)N2 103178263 168850706 /nfs/dbraw/zinc/85/07/06/168850706.db2.gz BAIXLGOUQKRRMN-MRVPVSSYSA-N 1 0 176.219 0.989 40 0 ACABRO Cc1ccc2c(c1)oc(=O)n2CC[NH3+] 74402262 168852264 /nfs/dbraw/zinc/85/22/64/168852264.db2.gz KTSLCFZORKOOIR-UHFFFAOYSA-N 1 0 192.218 0.862 40 0 ACABRO Cc1ccc2oc(=O)n(CC[NH3+])c2c1 72398244 168856435 /nfs/dbraw/zinc/85/64/35/168856435.db2.gz DZKCMCDKSNDQOM-UHFFFAOYSA-N 1 0 192.218 0.862 40 0 ACABRO Cc1cccc(NC(=O)[C@@H](C)[NH3+])n1 42238507 168869597 /nfs/dbraw/zinc/86/95/97/168869597.db2.gz VMAWWBHCCDMQMC-SSDOTTSWSA-N 1 0 179.223 0.676 40 0 ACABRO Cc1cccnc1NC(=O)[C@@H](C)[NH3+] 42238511 168885858 /nfs/dbraw/zinc/88/58/58/168885858.db2.gz ROCCVOGJWLBQOP-SSDOTTSWSA-N 1 0 179.223 0.676 40 0 ACABRO Cc1ccn(C)c(=O)c1C[NH3+] 82631829 168886507 /nfs/dbraw/zinc/88/65/07/168886507.db2.gz HBQATOQXGYXVAS-UHFFFAOYSA-N 1 0 152.197 0.152 40 0 ACABRO Cc1cc[nH+]c(NN)c1F 104570070 168890327 /nfs/dbraw/zinc/89/03/27/168890327.db2.gz CMWNFZDWGMDLKJ-UHFFFAOYSA-N 1 0 141.149 0.815 40 0 ACABRO Cc1ccncc1NC(=O)CC[NH3+] 71414034 168891290 /nfs/dbraw/zinc/89/12/90/168891290.db2.gz JCQJXRPYUYVASB-UHFFFAOYSA-N 1 0 179.223 0.677 40 0 ACABRO Cc1cnc(CCC[NH3+])cn1 82408011 168903436 /nfs/dbraw/zinc/90/34/36/168903436.db2.gz QJXGUDOLECBKCU-UHFFFAOYSA-N 1 0 151.213 0.676 40 0 ACABRO Cc1c[nH]c([C@@H]2C[NH2+]CCO2)n1 82852928 168905970 /nfs/dbraw/zinc/90/59/70/168905970.db2.gz SJKULWSGUOWNMN-ZETCQYMHSA-N 1 0 167.212 0.379 40 0 ACABRO Cc1cs[n+](C)c1 1703417 168918621 /nfs/dbraw/zinc/91/86/21/168918621.db2.gz KNPZCDGIGSQTHV-UHFFFAOYSA-N 1 0 114.193 0.881 40 0 ACABRO Cc1csc(COCC[NH3+])n1 87391806 168921080 /nfs/dbraw/zinc/92/10/80/168921080.db2.gz BKRWQGLXFOJULU-UHFFFAOYSA-N 1 0 172.253 0.927 40 0 ACABRO Cc1n2ccccc2c[n+]1N 337479 168922204 /nfs/dbraw/zinc/92/22/04/168922204.db2.gz PZPGQBLIFAASGE-UHFFFAOYSA-N 1 0 148.189 0.249 40 0 ACABRO Cc1csc[n+]1C 1715414 168923132 /nfs/dbraw/zinc/92/31/32/168923132.db2.gz RHRPPNDIWVFSRX-UHFFFAOYSA-N 1 0 114.193 0.881 40 0 in-vitro ACABRO C[C@@H]([NH3+])[C@@H](O)C(C)(C)C 43297053 168365489 /nfs/dbraw/zinc/36/54/89/168365489.db2.gz ATYMCZHXTLXHNA-PHDIDXHHSA-N 1 0 131.219 0.741 40 0 ACABRO Cc1[nH+]c(C)c(N)cc1N 38893080 168933795 /nfs/dbraw/zinc/93/37/95/168933795.db2.gz OETRWXQVEHAAQG-UHFFFAOYSA-N 1 0 137.186 0.863 40 0 ACABRO Cc1[nH+]c(N(C)C)ccc1CCO 72224161 168943426 /nfs/dbraw/zinc/94/34/26/168943426.db2.gz JGDNDSXOUGYTGI-UHFFFAOYSA-N 1 0 180.251 0.991 40 0 ACABRO Cc1nc(N(C)C)ccc1C[NH3+] 72224142 168943627 /nfs/dbraw/zinc/94/36/27/168943627.db2.gz LXQOYYQYGUIONF-UHFFFAOYSA-N 1 0 165.240 0.915 40 0 ACABRO Cc1nc(N)cc(C2CC[NH2+]CC2)n1 96529240 168944697 /nfs/dbraw/zinc/94/46/97/168944697.db2.gz VJPTURHVPRMKGE-UHFFFAOYSA-N 1 0 192.266 0.834 40 0 ACABRO Cc1nc([C@@H](C)[NH3+])nn1C 82410202 168948401 /nfs/dbraw/zinc/94/84/01/168948401.db2.gz OOMDQMIBIFEEHY-SCSAIBSYSA-N 1 0 140.190 0.143 40 0 ACABRO Cc1nc([C@@H]([NH3+])C(C)C)cc(=O)[nH]1 74301929 168949051 /nfs/dbraw/zinc/94/90/51/168949051.db2.gz SEPAPLKROVRFBA-VIFPVBQESA-N 1 0 181.239 0.734 40 0 ACABRO Cc1ncc([C@H]([NH3+])[C@H]2CCCO2)cn1 217684453 168967737 /nfs/dbraw/zinc/96/77/37/168967737.db2.gz JMKLXKBINPTZJT-ZJUUUORDSA-N 1 0 193.250 0.964 40 0 ACABRO Cc1nccnc1OC[C@@H]1CCC[NH2+]1 72202964 168975779 /nfs/dbraw/zinc/97/57/79/168975779.db2.gz VJLSUZWATAMOER-VIFPVBQESA-N 1 0 193.250 0.916 40 0 ACABRO Cc1ncn([C@H]2CCC[NH2+]C2)n1 108332197 168978047 /nfs/dbraw/zinc/97/80/47/168978047.db2.gz LRQHOLZUBUSPHO-QMMMGPOBSA-N 1 0 166.228 0.511 40 0 ACABRO Cc1ncn([C@@H]2CCC[NH2+]C2)n1 108332193 168978786 /nfs/dbraw/zinc/97/87/86/168978786.db2.gz LRQHOLZUBUSPHO-MRVPVSSYSA-N 1 0 166.228 0.511 40 0 ACABRO Cc1nn(CC[NH3+])cc1Cl 12357722 168987611 /nfs/dbraw/zinc/98/76/11/168987611.db2.gz WPGUWNNXWVVRDQ-UHFFFAOYSA-N 1 0 159.620 0.804 40 0 ACABRO Cc1noc(NCC[NH+](C)C)n1 57353870 169000969 /nfs/dbraw/zinc/00/09/69/169000969.db2.gz RBXNMJAJLDOLAP-UHFFFAOYSA-N 1 0 170.216 0.352 40 0 ACABRO Cc1noc(CSC(N)=[NH2+])n1 83589322 169001928 /nfs/dbraw/zinc/00/19/28/169001928.db2.gz UFMXVRMJDALZFT-UHFFFAOYSA-N 1 0 172.213 0.505 40 0 ACABRO Cc1noc([C@@H]2CC[N@@H+](C)C2)n1 26647687 169002991 /nfs/dbraw/zinc/00/29/91/169002991.db2.gz GFEPBOWKWNAPQC-SSDOTTSWSA-N 1 0 167.212 0.797 40 0 ACABRO Cc1noc([C@@H]2C[NH2+]CCO2)n1 43705218 169003209 /nfs/dbraw/zinc/00/32/09/169003209.db2.gz HNKZDNYVECSROR-LURJTMIESA-N 1 0 169.184 0.039 40 0 ACABRO Cc1noc([C@H]2CCCN2CCO)n1 72356887 169003511 /nfs/dbraw/zinc/00/35/11/169003511.db2.gz QXIDGOGDQPTYKI-MRVPVSSYSA-N 1 0 197.238 0.507 40 0 ACABRO Cc1noc([C@H]2CC[N@@H+](C)C2)n1 26647691 169003744 /nfs/dbraw/zinc/00/37/44/169003744.db2.gz GFEPBOWKWNAPQC-ZETCQYMHSA-N 1 0 167.212 0.797 40 0 ACABRO Cc1nonc1OC[C@@H](C)[NH3+] 82406080 169004243 /nfs/dbraw/zinc/00/42/43/169004243.db2.gz ZAHRZOTXDPGHLW-SCSAIBSYSA-N 1 0 157.173 0.104 40 0 ACABRO Cc1nonc1OCCC[NH3+] 89263554 169004898 /nfs/dbraw/zinc/00/48/98/169004898.db2.gz NBUIBESMMDMPKD-UHFFFAOYSA-N 1 0 157.173 0.106 40 0 ACABRO Cc1nonc1OC[C@H](C)[NH3+] 82406081 169005030 /nfs/dbraw/zinc/00/50/30/169005030.db2.gz ZAHRZOTXDPGHLW-BYPYZUCNSA-N 1 0 157.173 0.104 40 0 ACABRO Cc1occc1C[NH2+]CCO 85396688 169011491 /nfs/dbraw/zinc/01/14/91/169011491.db2.gz FAHRJFDJOIGVQP-UHFFFAOYSA-N 1 0 155.197 0.670 40 0 ACABRO Cc1scc[n+]1C 1715413 169014285 /nfs/dbraw/zinc/01/42/85/169014285.db2.gz WTHSUBLYGFYEKU-UHFFFAOYSA-N 1 0 114.193 0.881 40 0 ACABRO ClC1=CC[NH2+]C1 204200871 169018106 /nfs/dbraw/zinc/01/81/06/169018106.db2.gz PYXJVRBUODIUGS-UHFFFAOYSA-N 1 0 103.552 0.712 40 0 ACABRO Clc1cc(N[C@H]2CC[NH2+]C2)ncn1 38579827 169022361 /nfs/dbraw/zinc/02/23/61/169022361.db2.gz KIDBWQBDLKKHNU-LURJTMIESA-N 1 0 198.657 0.904 40 0 ACABRO Clc1ccc(O[C@H]2CC[NH2+]C2)nn1 51868145 169023073 /nfs/dbraw/zinc/02/30/73/169023073.db2.gz TZPFIKKHTSRKTH-LURJTMIESA-N 1 0 199.641 0.871 40 0 ACABRO Clc1ccc(O[C@@H]2CC[NH2+]C2)nn1 51868142 169023484 /nfs/dbraw/zinc/02/34/84/169023484.db2.gz TZPFIKKHTSRKTH-ZCFIWIBFSA-N 1 0 199.641 0.871 40 0 ACABRO Clc1cnc(O[C@H]2CC[NH2+]C2)nc1 95070045 169026017 /nfs/dbraw/zinc/02/60/17/169026017.db2.gz LAGRBRPKSSCZIM-ZETCQYMHSA-N 1 0 199.641 0.871 40 0 ACABRO Clc1cnc(O[C@@H]2CC[NH2+]C2)nc1 35090183 169026231 /nfs/dbraw/zinc/02/62/31/169026231.db2.gz LAGRBRPKSSCZIM-SSDOTTSWSA-N 1 0 199.641 0.871 40 0 ACABRO Clc1cnc(C2C[NH2+]C2)nc1 116975819 169026387 /nfs/dbraw/zinc/02/63/87/169026387.db2.gz KAJGDULBWPIYJX-UHFFFAOYSA-N 1 0 169.615 0.817 40 0 ACABRO Clc1nccnc1O[C@H]1CC[NH2+]C1 96529812 169027296 /nfs/dbraw/zinc/02/72/96/169027296.db2.gz PMHFVFXPEHWQFP-LURJTMIESA-N 1 0 199.641 0.871 40 0 ACABRO Clc1nccnc1O[C@@H]1CC[NH2+]C1 96529810 169027398 /nfs/dbraw/zinc/02/73/98/169027398.db2.gz PMHFVFXPEHWQFP-ZCFIWIBFSA-N 1 0 199.641 0.871 40 0 ACABRO Clc1nccc(N[C@H]2CC[NH2+]C2)n1 38579764 169027471 /nfs/dbraw/zinc/02/74/71/169027471.db2.gz IUZWODQTCBZQSZ-LURJTMIESA-N 1 0 198.657 0.904 40 0 ACABRO Cn1c(C[NH2+]C2CC2)nnc1C1CC1 96515837 169032402 /nfs/dbraw/zinc/03/24/02/169032402.db2.gz JAYCLFCWMYVOKW-UHFFFAOYSA-N 1 0 192.266 0.945 40 0 ACABRO Cn1c(CO)[n+](C)c2ccccc21 5659883 169032787 /nfs/dbraw/zinc/03/27/87/169032787.db2.gz GBULGTRXKLKOEE-UHFFFAOYSA-N 1 0 177.227 0.495 40 0 ACABRO Cn1c(C[NH3+])cc2cncnc21 82850533 169033519 /nfs/dbraw/zinc/03/35/19/169033519.db2.gz FVOBZMNNHJVYDR-UHFFFAOYSA-N 1 0 162.196 0.427 40 0 ACABRO Cn1c2c(ccc1=O)C[C@H]([NH3+])CC2 96260630 169034485 /nfs/dbraw/zinc/03/44/85/169034485.db2.gz KWEFPBYJASXXHR-MRVPVSSYSA-N 1 0 178.235 0.201 40 0 ACABRO Cn1c2c(ccc1=O)CC[NH2+]CC2 96260675 169034738 /nfs/dbraw/zinc/03/47/38/169034738.db2.gz PYUSBSMQAOVIRI-UHFFFAOYSA-N 1 0 178.235 0.074 40 0 ACABRO Cn1c2c(ccc1=O)C[C@@H]([NH3+])CC2 96260629 169035009 /nfs/dbraw/zinc/03/50/09/169035009.db2.gz KWEFPBYJASXXHR-QMMMGPOBSA-N 1 0 178.235 0.201 40 0 ACABRO Cn1cc(-c2cc(C[NH3+])ccn2)cn1 215687937 169035062 /nfs/dbraw/zinc/03/50/62/169035062.db2.gz KCUURSKSIRVRBH-UHFFFAOYSA-N 1 0 188.234 0.941 40 0 ACABRO Cn1c[n+](C)c2ccccc2c1=O 245942 169035682 /nfs/dbraw/zinc/03/56/82/169035682.db2.gz ITVLGHOLJMKVRR-UHFFFAOYSA-N 1 0 175.211 0.363 40 0 ACABRO Cn1cc(-c2ncccc2C[NH3+])cn1 215687871 169036237 /nfs/dbraw/zinc/03/62/37/169036237.db2.gz IMQWGEOUTNHKPA-UHFFFAOYSA-N 1 0 188.234 0.941 40 0 ACABRO Cn1cc(C2([NH3+])CCC2)cn1 82841126 169036246 /nfs/dbraw/zinc/03/62/46/169036246.db2.gz OABKQDACRWFWEZ-UHFFFAOYSA-N 1 0 151.213 0.758 40 0 ACABRO Cn1cc(-c2cncc(C[NH3+])c2)cn1 82636128 169036344 /nfs/dbraw/zinc/03/63/44/169036344.db2.gz NWQBKVCKNSHVLI-UHFFFAOYSA-N 1 0 188.234 0.941 40 0 ACABRO Cn1cc(C[NH3+])c(F)n1 218733491 169037974 /nfs/dbraw/zinc/03/79/74/169037974.db2.gz XBCUYSDRYGFQGV-UHFFFAOYSA-N 1 0 129.138 0.018 40 0 ACABRO Cn1cc(C2CC[NH2+]CC2)nn1 96862442 169038116 /nfs/dbraw/zinc/03/81/16/169038116.db2.gz AXKQYQWJBZMUGS-UHFFFAOYSA-N 1 0 166.228 0.282 40 0 ACABRO Cn1cc(C[NH2+]CCCCO)cn1 43445601 169038390 /nfs/dbraw/zinc/03/83/90/169038390.db2.gz PEHJYMRFNRAELM-UHFFFAOYSA-N 1 0 183.255 0.282 40 0 ACABRO Cn1cc(C[NH2+]CC2CC2)cn1 20074924 169038935 /nfs/dbraw/zinc/03/89/35/169038935.db2.gz BXALEFOFZLKFQX-UHFFFAOYSA-N 1 0 165.240 0.920 40 0 ACABRO Cn1cc(C[NH2+]CC(C)(C)O)cn1 41054839 169038937 /nfs/dbraw/zinc/03/89/37/169038937.db2.gz MEIUTZWMJZSBSD-UHFFFAOYSA-N 1 0 183.255 0.281 40 0 ACABRO Cn1cc([C@@H]2CCCC[NH2+]2)nn1 82852373 169042030 /nfs/dbraw/zinc/04/20/30/169042030.db2.gz ZUXIXDZSVNKDBQ-ZETCQYMHSA-N 1 0 166.228 0.630 40 0 ACABRO Cn1cc([C@@H]2C[NH2+]CCCO2)cn1 82886526 169042445 /nfs/dbraw/zinc/04/24/45/169042445.db2.gz XKOSVJKGGHNPHD-VIFPVBQESA-N 1 0 181.239 0.471 40 0 ACABRO Cn1cc2c(n1)CC[C@H]2[NH3+] 82410766 169042718 /nfs/dbraw/zinc/04/27/18/169042718.db2.gz NCHFHZHWSQSTHT-ZCFIWIBFSA-N 1 0 137.186 0.366 40 0 ACABRO Cn1ccc(-c2cc(C[NH3+])no2)n1 35655527 169042822 /nfs/dbraw/zinc/04/28/22/169042822.db2.gz UOSLRPKQPHGCMY-UHFFFAOYSA-N 1 0 178.195 0.534 40 0 ACABRO Cn1cc([C@H]2CCCC[NH2+]2)nn1 82852375 169043447 /nfs/dbraw/zinc/04/34/47/169043447.db2.gz ZUXIXDZSVNKDBQ-SSDOTTSWSA-N 1 0 166.228 0.630 40 0 ACABRO Cn1cc2c(n1)C[C@H]1CC[C@@H]2[NH2+]1 74340882 169043487 /nfs/dbraw/zinc/04/34/87/169043487.db2.gz VNLNGTFNFQIWJT-SVRRBLITSA-N 1 0 163.224 0.769 40 0 ACABRO Cn1cc2c(n1)CC[C@@H]2[NH3+] 82410765 169043692 /nfs/dbraw/zinc/04/36/92/169043692.db2.gz NCHFHZHWSQSTHT-LURJTMIESA-N 1 0 137.186 0.366 40 0 ACABRO Cn1cc2c(n1)C[NH2+]CC2 82410752 169043783 /nfs/dbraw/zinc/04/37/83/169043783.db2.gz FZZXGYLVQRHUIN-UHFFFAOYSA-N 1 0 137.186 0.066 40 0 ACABRO Cn1cc2c(n1)C[C@@H]1CC[C@H]2[NH2+]1 74340883 169043792 /nfs/dbraw/zinc/04/37/92/169043792.db2.gz VNLNGTFNFQIWJT-POYBYMJQSA-N 1 0 163.224 0.769 40 0 ACABRO Cn1cc([C@H]2CCCN2CC[NH3+])cn1 22762990 169043874 /nfs/dbraw/zinc/04/38/74/169043874.db2.gz XEQRIROZXSYQJJ-SNVBAGLBSA-N 1 0 194.282 0.516 40 0 ACABRO Cn1cc([C@H]2C[NH2+]CCCO2)cn1 82886531 169043907 /nfs/dbraw/zinc/04/39/07/169043907.db2.gz XKOSVJKGGHNPHD-SECBINFHSA-N 1 0 181.239 0.471 40 0 ACABRO Cn1cc2c(c(C[NH3+])c1=O)CCCC2 82636803 169044027 /nfs/dbraw/zinc/04/40/27/169044027.db2.gz ATWBVBRRZMRIKN-UHFFFAOYSA-N 1 0 192.262 0.723 40 0 ACABRO Cn1ccc(C[NH2+]CCCCO)n1 124748710 169044240 /nfs/dbraw/zinc/04/42/40/169044240.db2.gz LSMXJXDDUZQOGY-UHFFFAOYSA-N 1 0 183.255 0.282 40 0 ACABRO Cn1ccc(CN2CCC([NH3+])CC2)n1 72209536 169044276 /nfs/dbraw/zinc/04/42/76/169044276.db2.gz AAAVYVYXQRTGGE-UHFFFAOYSA-N 1 0 194.282 0.343 40 0 ACABRO Cn1ccc(C[NH2+]C2CC2)n1 12397070 169044660 /nfs/dbraw/zinc/04/46/60/169044660.db2.gz KVTPULQCKIVOFA-UHFFFAOYSA-N 1 0 151.213 0.672 40 0 ACABRO Cn1ccc(C[NH2+]C[C@H]2CCCO2)n1 112338011 169044934 /nfs/dbraw/zinc/04/49/34/169044934.db2.gz LTOVLWJDTILGPF-SNVBAGLBSA-N 1 0 195.266 0.689 40 0 ACABRO Cn1ccc(C2CC[NH2+]CC2)n1 82403330 169045154 /nfs/dbraw/zinc/04/51/54/169045154.db2.gz QMYGARJAUIIOAT-UHFFFAOYSA-N 1 0 165.240 0.887 40 0 ACABRO Cn1ccc(C[NH2+]C[C@@H]2CCCO2)n1 112338009 169045721 /nfs/dbraw/zinc/04/57/21/169045721.db2.gz LTOVLWJDTILGPF-JTQLQIEISA-N 1 0 195.266 0.689 40 0 ACABRO Cn1ccc(C2([NH3+])CC2)c1 71495234 169045792 /nfs/dbraw/zinc/04/57/92/169045792.db2.gz MBRCYLYEVYDTDY-UHFFFAOYSA-N 1 0 136.198 0.973 40 0 ACABRO Cn1ccc2c(C[NH3+])ncnc21 238550882 169046706 /nfs/dbraw/zinc/04/67/06/169046706.db2.gz WFMKVUWVUXCRGA-UHFFFAOYSA-N 1 0 162.196 0.427 40 0 ACABRO Cn1ccc([C@@H]2CCC[NH2+]C2)n1 82403273 169046936 /nfs/dbraw/zinc/04/69/36/169046936.db2.gz JJZYWVNRQVVCJE-MRVPVSSYSA-N 1 0 165.240 0.887 40 0 ACABRO Cn1ccc([C@H](O)C2(C[NH3+])CCC2)n1 85396387 169047026 /nfs/dbraw/zinc/04/70/26/169047026.db2.gz QFQBQUOCTDKBEM-VIFPVBQESA-N 1 0 195.266 0.583 40 0 ACABRO Cn1ccc([C@@H](O)C2(C[NH3+])CCC2)n1 85396389 169047250 /nfs/dbraw/zinc/04/72/50/169047250.db2.gz QFQBQUOCTDKBEM-SECBINFHSA-N 1 0 195.266 0.583 40 0 ACABRO Cn1ccc([C@H]2CCC[NH2+]C2)n1 82403274 169047282 /nfs/dbraw/zinc/04/72/82/169047282.db2.gz JJZYWVNRQVVCJE-QMMMGPOBSA-N 1 0 165.240 0.887 40 0 ACABRO Cn1ccc2cnc(C[NH3+])nc21 238552198 169047864 /nfs/dbraw/zinc/04/78/64/169047864.db2.gz ZBFAJMLLCCQPLI-UHFFFAOYSA-N 1 0 162.196 0.427 40 0 ACABRO Cn1cccc1C1([NH3+])CC1 82836894 169048464 /nfs/dbraw/zinc/04/84/64/169048464.db2.gz FDGIMUVYBOVULO-UHFFFAOYSA-N 1 0 136.198 0.973 40 0 ACABRO Cn1cccc1C(=O)N1CC[C@H]([NH3+])C1 50228750 169048679 /nfs/dbraw/zinc/04/86/79/169048679.db2.gz PWCZPGRIYPJSLF-QMMMGPOBSA-N 1 0 193.250 0.198 40 0 ACABRO Cn1cccc1C(=O)N1CC[C@@H]([NH3+])C1 50228751 169048738 /nfs/dbraw/zinc/04/87/38/169048738.db2.gz PWCZPGRIYPJSLF-MRVPVSSYSA-N 1 0 193.250 0.198 40 0 ACABRO Cn1cccc1[C@@H]([NH3+])CCO 44232310 169048998 /nfs/dbraw/zinc/04/89/98/169048998.db2.gz XDRVORQHYBMOJZ-ZETCQYMHSA-N 1 0 154.213 0.407 40 0 ACABRO Cn1cccc1CN1CCC[C@@H]([NH3+])C1 96523567 169049057 /nfs/dbraw/zinc/04/90/57/169049057.db2.gz QOQAQIVJCQGAAH-SNVBAGLBSA-N 1 0 193.294 0.948 40 0 ACABRO Cn1cccc1CN1CCC[NH2+]CC1 96523663 169049451 /nfs/dbraw/zinc/04/94/51/169049451.db2.gz JMDONBZQZWUGHO-UHFFFAOYSA-N 1 0 193.294 0.820 40 0 ACABRO Cn1cccc1CN1CC[C@H]([NH3+])C1 96523527 169049844 /nfs/dbraw/zinc/04/98/44/169049844.db2.gz SAKVAAHDNCJRQI-VIFPVBQESA-N 1 0 179.267 0.558 40 0 ACABRO Cn1cccc1[C@@H]1C[C@@H]1[NH3+] 19116466 169049881 /nfs/dbraw/zinc/04/98/81/169049881.db2.gz URBVCLCWLQZSFF-RQJHMYQMSA-N 1 0 136.198 0.840 40 0 ACABRO Cn1cccc1[C@H]1C[C@H]1[NH3+] 19116476 169049887 /nfs/dbraw/zinc/04/98/87/169049887.db2.gz URBVCLCWLQZSFF-NKWVEPMBSA-N 1 0 136.198 0.840 40 0 ACABRO Cn1cccc1C[NH2+]C(C)(C)CO 6883190 169049893 /nfs/dbraw/zinc/04/98/93/169049893.db2.gz DSWGRFFLOVAPPG-UHFFFAOYSA-N 1 0 182.267 0.886 40 0 ACABRO Cn1cccc1C[NH2+]CCO 16382571 169049926 /nfs/dbraw/zinc/04/99/26/169049926.db2.gz FNBNCXPUARFACA-UHFFFAOYSA-N 1 0 154.213 0.107 40 0 ACABRO Cn1cccc1[C@H]([NH3+])CCO 44232306 169049949 /nfs/dbraw/zinc/04/99/49/169049949.db2.gz XDRVORQHYBMOJZ-SSDOTTSWSA-N 1 0 154.213 0.407 40 0 ACABRO Cn1cccc1CN1CC[NH2+]CC1 82871886 169050069 /nfs/dbraw/zinc/05/00/69/169050069.db2.gz GQQFJZGJUWISQU-UHFFFAOYSA-N 1 0 179.267 0.430 40 0 ACABRO Cn1cccc1[C@H]1C[C@@H]1[NH3+] 19116470 169050156 /nfs/dbraw/zinc/05/01/56/169050156.db2.gz URBVCLCWLQZSFF-BQBZGAKWSA-N 1 0 136.198 0.840 40 0 ACABRO Cn1cccc1[C@@H]1C[C@H]1[NH3+] 19116473 169050354 /nfs/dbraw/zinc/05/03/54/169050354.db2.gz URBVCLCWLQZSFF-RNFRBKRXSA-N 1 0 136.198 0.840 40 0 ACABRO Cn1cccc1CN1CC[C@@H]([NH3+])C1 96523528 169050356 /nfs/dbraw/zinc/05/03/56/169050356.db2.gz SAKVAAHDNCJRQI-SECBINFHSA-N 1 0 179.267 0.558 40 0 ACABRO Cn1cccc1CN1CCC[C@H]([NH3+])C1 96523566 169050389 /nfs/dbraw/zinc/05/03/89/169050389.db2.gz QOQAQIVJCQGAAH-JTQLQIEISA-N 1 0 193.294 0.948 40 0 ACABRO Cn1ccnc1C1([NH3+])CC1 82837009 169051058 /nfs/dbraw/zinc/05/10/58/169051058.db2.gz LJOYFNKFHLUAHZ-UHFFFAOYSA-N 1 0 137.186 0.368 40 0 ACABRO Cn1ccnc1S[C@@H]1CC[NH2+]C1 51784015 169053111 /nfs/dbraw/zinc/05/31/11/169053111.db2.gz GLUVISMXTISXCB-SSDOTTSWSA-N 1 0 183.280 0.874 40 0 ACABRO Cn1ccnc1[C@H]([NH3+])[C@H]1CCCOC1 83721229 169053413 /nfs/dbraw/zinc/05/34/13/169053413.db2.gz YJGBLCPKNZBEPP-DTWKUNHWSA-N 1 0 195.266 0.847 40 0 ACABRO Cn1ccnc1[C@@H]([NH3+])[C@H]1CCCOC1 83721230 169053503 /nfs/dbraw/zinc/05/35/03/169053503.db2.gz YJGBLCPKNZBEPP-IUCAKERBSA-N 1 0 195.266 0.847 40 0 ACABRO Cn1ccnc1SC1C[NH2+]C1 54931770 169053592 /nfs/dbraw/zinc/05/35/92/169053592.db2.gz QNLOJFMDSGTJBV-UHFFFAOYSA-N 1 0 169.253 0.484 40 0 ACABRO Cn1ccnc1[C@@]1(O)CCC[NH2+]CC1 160702724 169053599 /nfs/dbraw/zinc/05/35/99/169053599.db2.gz RFNKIMFQHRULPO-SNVBAGLBSA-N 1 0 195.266 0.381 40 0 ACABRO Cn1ccnc1[C@H]([NH3+])[C@@H]1CCCOC1 83721225 169054218 /nfs/dbraw/zinc/05/42/18/169054218.db2.gz YJGBLCPKNZBEPP-RKDXNWHRSA-N 1 0 195.266 0.847 40 0 ACABRO Cn1ccnc1[C@]1(O)CCC[NH2+]CC1 160702600 169054266 /nfs/dbraw/zinc/05/42/66/169054266.db2.gz RFNKIMFQHRULPO-JTQLQIEISA-N 1 0 195.266 0.381 40 0 ACABRO Cn1ccnc1[C@@H]([NH3+])[C@@H]1CCCOC1 83721227 169054428 /nfs/dbraw/zinc/05/44/28/169054428.db2.gz YJGBLCPKNZBEPP-BDAKNGLRSA-N 1 0 195.266 0.847 40 0 ACABRO Cn1ccnc1S[C@H]1CC[NH2+]C1 51784017 169054704 /nfs/dbraw/zinc/05/47/04/169054704.db2.gz GLUVISMXTISXCB-ZETCQYMHSA-N 1 0 183.280 0.874 40 0 ACABRO Cn1cnnc1[C@]1(C)CCC[NH2+]C1 62872711 169059363 /nfs/dbraw/zinc/05/93/63/169059363.db2.gz FYBYZHNDRPODQD-SECBINFHSA-N 1 0 180.255 0.456 40 0 ACABRO Cn1cnnc1S[C@H]1CCC[NH2+]C1 43501614 169059562 /nfs/dbraw/zinc/05/95/62/169059562.db2.gz ZAQLAXBRGQPOQY-ZETCQYMHSA-N 1 0 198.295 0.659 40 0 ACABRO Cn1cnnc1[C@@]1(C)CCC[NH2+]C1 62872710 169060017 /nfs/dbraw/zinc/06/00/17/169060017.db2.gz FYBYZHNDRPODQD-VIFPVBQESA-N 1 0 180.255 0.456 40 0 ACABRO Cn1cnnc1S[C@@H]1CCC[NH2+]C1 43501613 169060112 /nfs/dbraw/zinc/06/01/12/169060112.db2.gz ZAQLAXBRGQPOQY-SSDOTTSWSA-N 1 0 198.295 0.659 40 0 ACABRO Cn1nc(-c2cccc(F)c2)[n+](C)n1 16939429 169060385 /nfs/dbraw/zinc/06/03/85/169060385.db2.gz DSROMECBKJFTFA-UHFFFAOYSA-N 1 0 193.205 0.446 40 0 ACABRO Cn1nc(C2CC2)cc1COCC[NH3+] 12399030 169061712 /nfs/dbraw/zinc/06/17/12/169061712.db2.gz MLDAKJJGLVRWRH-UHFFFAOYSA-N 1 0 195.266 0.773 40 0 ACABRO Cn1nc(C[NH+]2CCCCC2)cc1N 58083960 169061735 /nfs/dbraw/zinc/06/17/35/169061735.db2.gz IRLNCULBRLGYSD-UHFFFAOYSA-N 1 0 194.282 0.988 40 0 ACABRO Cn1nc(C[NH+]2CCCC2)cc1N 58083964 169061768 /nfs/dbraw/zinc/06/17/68/169061768.db2.gz VRCDKWHGEOTCBH-UHFFFAOYSA-N 1 0 180.255 0.598 40 0 ACABRO Cn1nc(CC[NH3+])c2c1CCCC2 72209773 169061937 /nfs/dbraw/zinc/06/19/37/169061937.db2.gz LVUGSMFVFSFTKK-UHFFFAOYSA-N 1 0 179.267 0.800 40 0 ACABRO Cn1nc(C2CC2)cc1CC[NH3+] 72209720 169061998 /nfs/dbraw/zinc/06/19/98/169061998.db2.gz ROAQPAJXTZFPLI-UHFFFAOYSA-N 1 0 165.240 0.799 40 0 ACABRO Cn1nc(CC[NH3+])cc1C1CC1 41167990 169062134 /nfs/dbraw/zinc/06/21/34/169062134.db2.gz LXZKDCXFIYZNEE-UHFFFAOYSA-N 1 0 165.240 0.799 40 0 ACABRO Cn1nc(C(F)(F)F)cc1CC[NH3+] 72226110 169062153 /nfs/dbraw/zinc/06/21/53/169062153.db2.gz MFFCIYIOVLQLDY-UHFFFAOYSA-N 1 0 193.172 0.940 40 0 ACABRO Cn1[nH]c(=O)c2ccc(C[NH3+])cc21 225772576 169063826 /nfs/dbraw/zinc/06/38/26/169063826.db2.gz KEXQMEMZLUSJOS-UHFFFAOYSA-N 1 0 177.207 0.738 40 0 ACABRO Cn1ncc(C[NH3+])c1-n1cccc1 11850984 169063956 /nfs/dbraw/zinc/06/39/56/169063956.db2.gz NYKPSAPCQWXMPO-UHFFFAOYSA-N 1 0 176.223 0.670 40 0 ACABRO Cn1nc(OCC[NH3+])c2ccccc21 213539653 169063989 /nfs/dbraw/zinc/06/39/89/169063989.db2.gz OAYSWEAEFSUYBB-UHFFFAOYSA-N 1 0 191.234 0.911 40 0 ACABRO Cn1ncc2c1CC[C@@H]([NH3+])C2 75945120 169064715 /nfs/dbraw/zinc/06/47/15/169064715.db2.gz BGOZKCSFGSRCNB-SSDOTTSWSA-N 1 0 151.213 0.236 40 0 ACABRO Cn1ncc2c1C[C@@H](C[NH3+])CC2 82403386 169064939 /nfs/dbraw/zinc/06/49/39/169064939.db2.gz VWISIDHVFVQFGK-ZETCQYMHSA-N 1 0 165.240 0.484 40 0 ACABRO Cn1ncc2c1CC[C@@H]2[NH3+] 18739352 169065059 /nfs/dbraw/zinc/06/50/59/169065059.db2.gz PQOSGTMYILOBTR-LURJTMIESA-N 1 0 137.186 0.366 40 0 ACABRO Cn1ncc2c1C[C@H](C[NH3+])CC2 82403387 169065196 /nfs/dbraw/zinc/06/51/96/169065196.db2.gz VWISIDHVFVQFGK-SSDOTTSWSA-N 1 0 165.240 0.484 40 0 ACABRO Cn1ncc2c1CC[C@H]2[NH3+] 18739354 169065332 /nfs/dbraw/zinc/06/53/32/169065332.db2.gz PQOSGTMYILOBTR-ZCFIWIBFSA-N 1 0 137.186 0.366 40 0 ACABRO Cn1ncc2c1C[C@@H]([NH3+])CC2 82408076 169065783 /nfs/dbraw/zinc/06/57/83/169065783.db2.gz CLURULJDTMJORB-ZETCQYMHSA-N 1 0 151.213 0.236 40 0 ACABRO Cn1ncc2c1C[C@H]([NH3+])CC2 82408077 169065916 /nfs/dbraw/zinc/06/59/16/169065916.db2.gz CLURULJDTMJORB-SSDOTTSWSA-N 1 0 151.213 0.236 40 0 ACABRO Cn1ncc2c1CC[C@H]([NH3+])C2 75945121 169066040 /nfs/dbraw/zinc/06/60/40/169066040.db2.gz BGOZKCSFGSRCNB-ZETCQYMHSA-N 1 0 151.213 0.236 40 0 ACABRO Cn1nccc1[C@H]1CCCN1CC[NH3+] 22763223 169067326 /nfs/dbraw/zinc/06/73/26/169067326.db2.gz GSTXBZNAKUVJKJ-SNVBAGLBSA-N 1 0 194.282 0.516 40 0 ACABRO Cn1ncnc1[C@@H]1CCC[NH2+]1 54498665 169067343 /nfs/dbraw/zinc/06/73/43/169067343.db2.gz QLQYJSDOVHCQPU-LURJTMIESA-N 1 0 152.201 0.240 40 0 ACABRO Cn1nccc1[C@@H]1CCCN1CC[NH3+] 22763219 169067427 /nfs/dbraw/zinc/06/74/27/169067427.db2.gz GSTXBZNAKUVJKJ-JTQLQIEISA-N 1 0 194.282 0.516 40 0 ACABRO Cn1ncnc1[C@@H]1CCCC[NH2+]1 54498667 169067441 /nfs/dbraw/zinc/06/74/41/169067441.db2.gz QJOSISJRZSKOJW-ZETCQYMHSA-N 1 0 166.228 0.630 40 0 ACABRO Cn1nccc1[C@H](O)C1(C[NH3+])CCC1 85396390 169067588 /nfs/dbraw/zinc/06/75/88/169067588.db2.gz NKWOBSCYRQEHIX-VIFPVBQESA-N 1 0 195.266 0.583 40 0 ACABRO Cn1ncnc1C1CC[NH2+]CC1 54498630 169067709 /nfs/dbraw/zinc/06/77/09/169067709.db2.gz ZVBZCXCRFFKTSC-UHFFFAOYSA-N 1 0 166.228 0.282 40 0 ACABRO Cn1ncnc1C[NH2+]C1CCCC1 54498574 169068022 /nfs/dbraw/zinc/06/80/22/169068022.db2.gz IILNLXAHAPPENI-UHFFFAOYSA-N 1 0 180.255 0.847 40 0 ACABRO Cn1nccc1[C@H]1C[NH2+]CCCO1 82874247 169068024 /nfs/dbraw/zinc/06/80/24/169068024.db2.gz ZCLUCTWDLZHCIA-SECBINFHSA-N 1 0 181.239 0.471 40 0 ACABRO Cn1ncnc1[C@@H]1CCC[NH2+]C1 54498652 169068211 /nfs/dbraw/zinc/06/82/11/169068211.db2.gz QFAIHZSCCYZPSW-SSDOTTSWSA-N 1 0 166.228 0.282 40 0 ACABRO Cn1ncnc1[C@H]1CCC[NH2+]1 54498666 169068463 /nfs/dbraw/zinc/06/84/63/169068463.db2.gz QLQYJSDOVHCQPU-ZCFIWIBFSA-N 1 0 152.201 0.240 40 0 ACABRO Cn1nccc1[C@@H]1C[NH2+]CCCO1 82874246 169068587 /nfs/dbraw/zinc/06/85/87/169068587.db2.gz ZCLUCTWDLZHCIA-VIFPVBQESA-N 1 0 181.239 0.471 40 0 ACABRO Cn1nccc1[C@@H](O)C1(C[NH3+])CCC1 85396392 169068660 /nfs/dbraw/zinc/06/86/60/169068660.db2.gz NKWOBSCYRQEHIX-SECBINFHSA-N 1 0 195.266 0.583 40 0 ACABRO Cn1ncnc1[C@H]1CCCC[NH2+]1 54498668 169068701 /nfs/dbraw/zinc/06/87/01/169068701.db2.gz QJOSISJRZSKOJW-SSDOTTSWSA-N 1 0 166.228 0.630 40 0 ACABRO Cn1ncnc1[C@H]1CCC[NH2+]C1 54498653 169068732 /nfs/dbraw/zinc/06/87/32/169068732.db2.gz QFAIHZSCCYZPSW-ZETCQYMHSA-N 1 0 166.228 0.282 40 0 ACABRO FC(F)(F)N1CC[NH2+]CC1 36377901 169072061 /nfs/dbraw/zinc/07/20/61/169072061.db2.gz GYTNHXJUEGTRJD-UHFFFAOYSA-N 1 0 154.135 0.411 40 0 ACABRO FC(F)(F)[C@@H]1[C@H]2C[NH2+][C@H]21 57218854 169072330 /nfs/dbraw/zinc/07/23/30/169072330.db2.gz VGYBNNPRLCXZNH-BXXZVTAOSA-N 1 0 137.104 0.767 40 0 ACABRO FC(F)(F)[C@H]1CC[NH+]=CN1 68592252 169072375 /nfs/dbraw/zinc/07/23/75/169072375.db2.gz GTTQXDRJBBZUDK-SCSAIBSYSA-N 1 0 152.119 0.939 40 0 ACABRO FC(F)OCC1C[NH2+]C1 98095473 169074137 /nfs/dbraw/zinc/07/41/37/169074137.db2.gz BRNIYKPLAWJHAW-UHFFFAOYSA-N 1 0 137.129 0.445 40 0 ACABRO FC(F)[C@H]1CC[NH2+]1 238856889 169074710 /nfs/dbraw/zinc/07/47/10/169074710.db2.gz XNXYWBFKPOTFKD-GSVOUGTGSA-N 1 0 107.103 0.613 40 0 ACABRO FC(F)[C@@H]1CC[NH2+]1 238856890 169074890 /nfs/dbraw/zinc/07/48/90/169074890.db2.gz XNXYWBFKPOTFKD-VKHMYHEASA-N 1 0 107.103 0.613 40 0 ACABRO FC(F)COC1C[NH2+]C1 62809734 169074986 /nfs/dbraw/zinc/07/49/86/169074986.db2.gz RWGJIIAIZBYDAN-UHFFFAOYSA-N 1 0 137.129 0.240 40 0 in-vitro ACABRO FC1=CC[NH2+]CC1 34760301 169076040 /nfs/dbraw/zinc/07/60/40/169076040.db2.gz MPYPFGXRTRPRKD-UHFFFAOYSA-N 1 0 101.124 0.833 40 0 ACABRO FCCN1CC[C@@]12CCC[NH2+]C2 96078029 169077503 /nfs/dbraw/zinc/07/75/03/169077503.db2.gz ZIPSAPUHGQJTGI-SECBINFHSA-N 1 0 172.247 0.784 40 0 ACABRO FC1C[C@H]2COC[C@@H](C1)[NH2+]2 91305814 169077530 /nfs/dbraw/zinc/07/75/30/169077530.db2.gz KESXOGPZYDMEFM-DGUCWDHESA-N 1 0 145.177 0.475 40 0 ACABRO FCCN1CC[C@]12CCC[NH2+]C2 96078030 169078167 /nfs/dbraw/zinc/07/81/67/169078167.db2.gz ZIPSAPUHGQJTGI-VIFPVBQESA-N 1 0 172.247 0.784 40 0 ACABRO FCCN1C[C@H]2CC[NH2+][C@H]2C1 96081386 169078696 /nfs/dbraw/zinc/07/86/96/169078696.db2.gz DQAIGPBHRYYWQN-SFYZADRCSA-N 1 0 158.220 0.250 40 0 ACABRO FC[C@@]12CC[NH2+]C[C@@H]1C2 57219055 169079009 /nfs/dbraw/zinc/07/90/09/169079009.db2.gz VKXJFGBRBGYUGU-BQBZGAKWSA-N 1 0 129.178 0.956 40 0 ACABRO FC[C@]12CC[NH2+]C[C@H]1C2 57219056 169079816 /nfs/dbraw/zinc/07/98/16/169079816.db2.gz VKXJFGBRBGYUGU-RNFRBKRXSA-N 1 0 129.178 0.956 40 0 ACABRO F[C@H]1C[NH2+]CC[C@H]1F 107266866 169080264 /nfs/dbraw/zinc/08/02/64/169080264.db2.gz BQWQIGWFVSNAHY-UHNVWZDZSA-N 1 0 121.130 0.656 40 0 ACABRO F[C@H]1CC[NH2+]C[C@@H]1F 107266870 169080280 /nfs/dbraw/zinc/08/02/80/169080280.db2.gz BQWQIGWFVSNAHY-WHFBIAKZSA-N 1 0 121.130 0.656 40 0 in-vitro ACABRO F[C@H]1COC2(CC[NH2+]CC2)C1 91305754 169080345 /nfs/dbraw/zinc/08/03/45/169080345.db2.gz NWFWQBSPKCCTMW-SSDOTTSWSA-N 1 0 159.204 0.867 40 0 ACABRO Fc1cnc(N[C@H]2CCC[NH2+]C2)nc1 72203285 169088779 /nfs/dbraw/zinc/08/87/79/169088779.db2.gz ICBYHAVDKSIWNY-QMMMGPOBSA-N 1 0 196.229 0.780 40 0 ACABRO Fc1cnc(OC[C@H]2CCC[NH2+]2)nc1 72203077 169089031 /nfs/dbraw/zinc/08/90/31/169089031.db2.gz YFOLFRJSPFEQOI-MRVPVSSYSA-N 1 0 197.213 0.747 40 0 ACABRO Fc1cnc(N2CCC[NH2+]CC2)nc1 79439792 169089192 /nfs/dbraw/zinc/08/91/92/169089192.db2.gz YCTWNCRSCCDHCG-UHFFFAOYSA-N 1 0 196.229 0.415 40 0 ACABRO Fc1cnc(OC[C@@H]2CCC[NH2+]2)nc1 72203076 169089266 /nfs/dbraw/zinc/08/92/66/169089266.db2.gz YFOLFRJSPFEQOI-QMMMGPOBSA-N 1 0 197.213 0.747 40 0 ACABRO Fc1cnc(N[C@H]2CC[NH2+]C2)nc1 72203510 169089495 /nfs/dbraw/zinc/08/94/95/169089495.db2.gz ONKSYHZKOJXWFP-ZETCQYMHSA-N 1 0 182.202 0.390 40 0 ACABRO Fc1cnc(N[C@@H]2CCC[NH2+]C2)nc1 72203284 169089879 /nfs/dbraw/zinc/08/98/79/169089879.db2.gz ICBYHAVDKSIWNY-MRVPVSSYSA-N 1 0 196.229 0.780 40 0 ACABRO Cc1nc(-c2nc(CC[NH3+])no2)co1 225325059 168930466 /nfs/dbraw/zinc/93/04/66/168930466.db2.gz KWRZUPLQRYKMRB-UHFFFAOYSA-N 1 0 194.194 0.534 40 0 ACABRO [NH3+]C[C@H]1CC[C@H](CO)CC1 100153475 169216600 /nfs/dbraw/zinc/21/66/00/169216600.db2.gz WWDKVICMJWBJKJ-OCAPTIKFSA-N 1 0 143.230 0.744 40 0 ACABRO [NH3+]C[C@H]1CC[C@@H]1CF 82163063 169216641 /nfs/dbraw/zinc/21/66/41/169216641.db2.gz XSNOQHJFYRWETK-PHDIDXHHSA-N 1 0 117.167 0.941 40 0 ACABRO [NH3+]C[C@H]1CC[C@@H](C(F)(F)F)N1 71372635 169216653 /nfs/dbraw/zinc/21/66/53/169216653.db2.gz ZZYQFRTWAYDKCV-UHNVWZDZSA-N 1 0 168.162 0.628 40 0 ACABRO NC(=[NH2+])CCc1ccncc1 22015050 169135797 /nfs/dbraw/zinc/13/57/97/169135797.db2.gz RLTBUYZSAKQMFP-UHFFFAOYSA-N 1 0 149.197 0.950 40 0 ACABRO NC(=[NH2+])COc1ccc(C=O)cc1 217369129 169135947 /nfs/dbraw/zinc/13/59/47/169135947.db2.gz FHNBRIALJIZLSS-UHFFFAOYSA-N 1 0 178.191 0.814 40 0 ACABRO NC(=[NH2+])CCc1cccnc1 22015055 169136020 /nfs/dbraw/zinc/13/60/20/169136020.db2.gz YVPZIIBZBFAAGC-UHFFFAOYSA-N 1 0 149.197 0.950 40 0 ACABRO NC(=[NH2+])CN1CCCCCC1 38533225 169136111 /nfs/dbraw/zinc/13/61/11/169136111.db2.gz FCYIVMACEQIOPF-UHFFFAOYSA-N 1 0 155.245 0.798 40 0 ACABRO NC(=[NH2+])CS(=O)(=O)c1ccccc1 96125834 169136208 /nfs/dbraw/zinc/13/62/08/169136208.db2.gz PPUBWVOQBYPLAB-UHFFFAOYSA-N 1 0 198.247 0.396 40 0 ACABRO [NH2+]=C(Cc1ccc2c(c1)OCO2)NO 15446613 169136287 /nfs/dbraw/zinc/13/62/87/169136287.db2.gz ZQMIHVUVBSFZJX-UHFFFAOYSA-N 1 0 194.190 0.914 40 0 ACABRO [NH2+]=C(CO)N1CCCC1 149355197 169136440 /nfs/dbraw/zinc/13/64/40/169136440.db2.gz DNNHSGMDFXWQQN-UHFFFAOYSA-N 1 0 128.175 0.052 40 0 ACABRO NC(=[NH2+])COc1cccc(C=O)c1 217369033 169136499 /nfs/dbraw/zinc/13/64/99/169136499.db2.gz FKVPLDCLHNUQKY-UHFFFAOYSA-N 1 0 178.191 0.814 40 0 ACABRO [NH2+]=C(CO)N1CCCCC1 218744877 169136673 /nfs/dbraw/zinc/13/66/73/169136673.db2.gz NIOWJRFCFITEIG-UHFFFAOYSA-N 1 0 142.202 0.442 40 0 ACABRO NC(=[NH2+])NCCc1ccc(F)cc1 4298899 169137260 /nfs/dbraw/zinc/13/72/60/169137260.db2.gz AEMZZSYUUZSWMF-UHFFFAOYSA-N 1 0 181.214 0.851 40 0 ACABRO NC(=[NH2+])NCc1cccs1 1458851 169137304 /nfs/dbraw/zinc/13/73/04/169137304.db2.gz PUKXJLPQHIYTCF-UHFFFAOYSA-N 1 0 155.226 0.731 40 0 ACABRO NC(=[NH2+])NCc1cccc(F)c1 6535008 169137327 /nfs/dbraw/zinc/13/73/27/169137327.db2.gz HNPHEZIYSZIWHH-UHFFFAOYSA-N 1 0 167.187 0.809 40 0 ACABRO NC(=[NH2+])Cc1ccc2c(c1)OCO2 1433241 169137342 /nfs/dbraw/zinc/13/73/42/169137342.db2.gz JAAMYYCAHSQEPC-UHFFFAOYSA-N 1 0 178.191 0.894 40 0 ACABRO NC(=[NH2+])N1CCNc2ccccc2C1 1566289 169137494 /nfs/dbraw/zinc/13/74/94/169137494.db2.gz UHBRXVWSEOVVBM-UHFFFAOYSA-N 1 0 190.250 0.808 40 0 ACABRO NC(=[NH2+])NCC(=O)Nc1ccccc1 1603405 169137612 /nfs/dbraw/zinc/13/76/12/169137612.db2.gz GSNIGOZPFBQXMJ-UHFFFAOYSA-N 1 0 192.222 0.108 40 0 ACABRO NC(=[NH2+])N1CCN=C1c1ccccc1 20509850 169137625 /nfs/dbraw/zinc/13/76/25/169137625.db2.gz MDXIZQWSXXHZKE-UHFFFAOYSA-N 1 0 188.234 0.642 40 0 ACABRO NC(=[NH2+])NCCCOc1ccccc1 1699655 169137678 /nfs/dbraw/zinc/13/76/78/169137678.db2.gz UEIBTMGAIXZRBV-UHFFFAOYSA-N 1 0 193.250 0.939 40 0 in-man ACABRO NC(=[NH2+])N1CCc2cc(O)ccc2C1 44699594 169137827 /nfs/dbraw/zinc/13/78/27/169137827.db2.gz JUUCJGVPMCXDNV-UHFFFAOYSA-N 1 0 191.234 0.644 40 0 in-vitro ACABRO NC(=[NH2+])NCCc1cccnc1 52019860 169137984 /nfs/dbraw/zinc/13/79/84/169137984.db2.gz MFIWODHTWHRDIU-UHFFFAOYSA-N 1 0 164.212 0.107 40 0 ACABRO NC(=[NH2+])NCc1ccc(F)c(F)c1 52035714 169137995 /nfs/dbraw/zinc/13/79/95/169137995.db2.gz FTCXZLCMJCRVLD-UHFFFAOYSA-N 1 0 185.177 0.948 40 0 ACABRO NC(=[NH2+])N1CCc2ccc(O)cc2C1 44699596 169138201 /nfs/dbraw/zinc/13/82/01/169138201.db2.gz VHVRXMHGWNGANF-UHFFFAOYSA-N 1 0 191.234 0.644 40 0 in-vitro ACABRO NC(=[NH2+])N1CCc2c(O)cccc2C1 38600363 169138409 /nfs/dbraw/zinc/13/84/09/169138409.db2.gz NDFYJSUPIOLUTI-UHFFFAOYSA-N 1 0 191.234 0.644 40 0 in-vitro ACABRO NC(=[NH2+])NCc1c(F)cccc1F 104513183 169138419 /nfs/dbraw/zinc/13/84/19/169138419.db2.gz SEUZWOSNPNJXJO-UHFFFAOYSA-N 1 0 185.177 0.948 40 0 ACABRO NC(=[NH2+])Cc1ccc(F)nc1 238574426 169138530 /nfs/dbraw/zinc/13/85/30/169138530.db2.gz IIQYREMTWUYQLZ-UHFFFAOYSA-N 1 0 153.160 0.699 40 0 ACABRO NC(=[NH2+])Cc1ccc(O)cc1 4203583 169138584 /nfs/dbraw/zinc/13/85/84/169138584.db2.gz XZZPERCVTGAQJF-UHFFFAOYSA-N 1 0 150.181 0.871 40 0 ACABRO NC(=[NH2+])Sc1cc[n+]([O-])cc1 5426193 169138893 /nfs/dbraw/zinc/13/88/93/169138893.db2.gz CFMYIEFCXQCBDW-UHFFFAOYSA-N 1 0 169.209 0.306 40 0 ACABRO NC(=[NH2+])SC[C@H]1CCCO1 71980707 169139346 /nfs/dbraw/zinc/13/93/46/169139346.db2.gz SUOHEWRKLYSLCF-RXMQYKEDSA-N 1 0 160.242 0.792 40 0 ACABRO NC(=[NH2+])S[C@@H]1CCC[C@H]1O 4429059 169139428 /nfs/dbraw/zinc/13/94/28/169139428.db2.gz YELLSUMDMDZXJI-RFZPGFLSSA-N 1 0 160.242 0.526 40 0 ACABRO NC(=[NH2+])Nc1cccc(O)c1 13858903 169139452 /nfs/dbraw/zinc/13/94/52/169139452.db2.gz VRLZTHUMQDIMFN-UHFFFAOYSA-N 1 0 151.169 0.698 40 0 ACABRO NC(=[NH2+])SC[C@@H]1CCCO1 71980708 169139497 /nfs/dbraw/zinc/13/94/97/169139497.db2.gz SUOHEWRKLYSLCF-YFKPBYRVSA-N 1 0 160.242 0.792 40 0 ACABRO NC(=[NH2+])S[C@@H]1CCC[C@@H]1O 4429056 169139686 /nfs/dbraw/zinc/13/96/86/169139686.db2.gz YELLSUMDMDZXJI-CRCLSJGQSA-N 1 0 160.242 0.526 40 0 ACABRO NC(=[NH2+])c1c(N)cccc1F 39088545 169139878 /nfs/dbraw/zinc/13/98/78/169139878.db2.gz FGLHGYFETAMVPK-UHFFFAOYSA-N 1 0 153.160 0.692 40 0 ACABRO NC(N)=[NH+]Nc1ccccc1 1757775 169140213 /nfs/dbraw/zinc/14/02/13/169140213.db2.gz BJEXWFRASFTKNJ-UHFFFAOYSA-N 1 0 150.185 0.497 40 0 ACABRO NC(=[NH2+])c1cc(F)ccn1 71186672 169140248 /nfs/dbraw/zinc/14/02/48/169140248.db2.gz OKHRQYGHSZLOPG-UHFFFAOYSA-N 1 0 139.133 0.505 40 0 ACABRO NC(=[NH2+])c1ccc(N)cc1F 39088536 169140517 /nfs/dbraw/zinc/14/05/17/169140517.db2.gz SKPGSWSJRRXEBA-UHFFFAOYSA-N 1 0 153.160 0.692 40 0 ACABRO NC(=[NH2+])c1cnc2ccc(F)cn12 89201917 169140569 /nfs/dbraw/zinc/14/05/69/169140569.db2.gz AWGIXVPDSDMNPK-UHFFFAOYSA-N 1 0 178.170 0.757 40 0 ACABRO NC(=[NH2+])c1cccc(F)n1 71186670 169140585 /nfs/dbraw/zinc/14/05/85/169140585.db2.gz JCQILFOFJIJJIJ-UHFFFAOYSA-N 1 0 139.133 0.505 40 0 ACABRO NC(=[NH2+])c1ccc(CCO)cc1 28386909 169140769 /nfs/dbraw/zinc/14/07/69/169140769.db2.gz COSYQYFCEAMLKE-UHFFFAOYSA-N 1 0 164.208 0.505 40 0 ACABRO NC(=[NH2+])c1cccc(CO)c1 36949597 169141195 /nfs/dbraw/zinc/14/11/95/169141195.db2.gz XCBDHJZHUUIPBA-UHFFFAOYSA-N 1 0 150.181 0.463 40 0 ACABRO NC(=[NH2+])c1ccc(CO)cc1 6535656 169141304 /nfs/dbraw/zinc/14/13/04/169141304.db2.gz WHMKAFNJMLEDSN-UHFFFAOYSA-N 1 0 150.181 0.463 40 0 in-vivo ACABRO NC(=[NH2+])c1ccc2nccnc2c1 1729541 169141350 /nfs/dbraw/zinc/14/13/50/169141350.db2.gz WNYSETOBFXDZSQ-UHFFFAOYSA-N 1 0 172.191 0.914 40 0 ACABRO NC(=[NH2+])c1ccc2c(c1)OCO2 1433252 169141556 /nfs/dbraw/zinc/14/15/56/169141556.db2.gz RZFQQMHSZJBVAP-UHFFFAOYSA-N 1 0 164.164 0.699 40 0 in-vitro ACABRO NC(=[NH2+])n1ncc2c1CCCC2=O 4643006 169142099 /nfs/dbraw/zinc/14/20/99/169142099.db2.gz KPYHRDLSZZFEEZ-UHFFFAOYSA-N 1 0 178.195 0.144 40 0 ACABRO N=C1CCC(=[NH2+])N1 104338073 169142398 /nfs/dbraw/zinc/14/23/98/169142398.db2.gz DQDKOANVADPVQR-UHFFFAOYSA-N 1 0 97.121 0.324 40 0 ACABRO [NH2+]=c1ccn(C(=O)CCCO)cc1 19800178 169145237 /nfs/dbraw/zinc/14/52/37/169145237.db2.gz NZVLWDNALYLNPJ-UHFFFAOYSA-N 1 0 180.207 0.380 40 0 ACABRO [NH3+]C[C@H]1CNc2ccccc2[C@H]1O 68590327 169216808 /nfs/dbraw/zinc/21/68/08/169216808.db2.gz QJXPXNZHNRFPCE-XVKPBYJWSA-N 1 0 178.235 0.720 40 0 ACABRO NC(=O)C12CCC([NH3+])(CC1)C2 143779987 169148133 /nfs/dbraw/zinc/14/81/33/169148133.db2.gz KDXYPBBUFHCRBW-UHFFFAOYSA-N 1 0 154.213 0.133 40 0 ACABRO NC(=O)CC[C@@H]1CCCC[NH2+]1 5566899 169149016 /nfs/dbraw/zinc/14/90/16/169149016.db2.gz IUFINAOGHXYFTL-ZETCQYMHSA-N 1 0 156.229 0.394 40 0 ACABRO NC(=O)CC[C@H]1CCCC[NH2+]1 1598842 169149679 /nfs/dbraw/zinc/14/96/79/169149679.db2.gz IUFINAOGHXYFTL-SSDOTTSWSA-N 1 0 156.229 0.394 40 0 ACABRO NC(=O)CC[NH+]1CCCCC1 5007753 169150009 /nfs/dbraw/zinc/15/00/09/169150009.db2.gz ZMDWVDOBEGZQJC-UHFFFAOYSA-N 1 0 156.229 0.348 40 0 ACABRO NC(=O)C[NH2+]Cc1ccc(Cl)cc1 21954215 169150987 /nfs/dbraw/zinc/15/09/87/169150987.db2.gz UGVDXELUWODKPX-UHFFFAOYSA-N 1 0 198.653 0.915 40 0 ACABRO NC(=O)C[NH+]1CCCCCC1 14194707 169151057 /nfs/dbraw/zinc/15/10/57/169151057.db2.gz SGNIOVNJCXQXOD-UHFFFAOYSA-N 1 0 156.229 0.348 40 0 ACABRO NC(=O)C[NH2+]C[C@H]1Cc2ccccc21 1608539 169151399 /nfs/dbraw/zinc/15/13/99/169151399.db2.gz ZXKMPBGTPDBDFU-SECBINFHSA-N 1 0 190.246 0.401 40 0 ACABRO NC(=O)C[NH2+]C[C@@H]1Cc2ccccc21 5759721 169151779 /nfs/dbraw/zinc/15/17/79/169151779.db2.gz ZXKMPBGTPDBDFU-VIFPVBQESA-N 1 0 190.246 0.401 40 0 ACABRO NC(=O)C[C@@H]([NH3+])C1CCCC1 44252834 169153829 /nfs/dbraw/zinc/15/38/29/169153829.db2.gz MZHUISGHEQKEPC-SSDOTTSWSA-N 1 0 156.229 0.379 40 0 ACABRO NC(=O)C[C@H]([NH3+])C1CCCC1 44252837 169155319 /nfs/dbraw/zinc/15/53/19/169155319.db2.gz MZHUISGHEQKEPC-ZETCQYMHSA-N 1 0 156.229 0.379 40 0 ACABRO [NH3+]C[C@H]1CN(CC2CC2)CCO1 16083131 169216858 /nfs/dbraw/zinc/21/68/58/169216858.db2.gz JHIBIGFULNGOQF-VIFPVBQESA-N 1 0 170.256 0.056 40 0 ACABRO NC(=O)[C@@H]([NH3+])c1cccc(Cl)c1 37460202 169159293 /nfs/dbraw/zinc/15/92/93/169159293.db2.gz USLQKRUQWVTPSZ-ZETCQYMHSA-N 1 0 184.626 0.825 40 0 ACABRO NC(=O)[C@@H]([NH3+])Cc1ccc(F)cc1 39368219 169159463 /nfs/dbraw/zinc/15/94/63/169159463.db2.gz MECQNVMVIHCZGZ-QMMMGPOBSA-N 1 0 182.198 0.181 40 0 ACABRO NC(=O)[C@@H]([NH3+])C1CCCCC1 37460180 169159551 /nfs/dbraw/zinc/15/95/51/169159551.db2.gz RHXCIZLMUVKMGE-ZETCQYMHSA-N 1 0 156.229 0.379 40 0 ACABRO NC(=O)[C@@H]([NH3+])CCc1ccccc1 1588011 169160290 /nfs/dbraw/zinc/16/02/90/169160290.db2.gz XSJXYGRSPMLWNS-VIFPVBQESA-N 1 0 178.235 0.432 40 0 ACABRO NC(=O)[C@@H]1CCC[N@@H+]1CC1CC1 39115837 169161056 /nfs/dbraw/zinc/16/10/56/169161056.db2.gz YBLZWBIWBBPJLF-QMMMGPOBSA-N 1 0 168.240 0.346 40 0 ACABRO NC(=O)[C@@H]1C[NH2+]C[C@H]1c1ccccc1 221145962 169161233 /nfs/dbraw/zinc/16/12/33/169161233.db2.gz MMWROMFBHFBWDL-VHSXEESVSA-N 1 0 190.246 0.475 40 0 ACABRO NC(=O)[C@@H]1CCCCC[NH2+]1 39064105 169161322 /nfs/dbraw/zinc/16/13/22/169161322.db2.gz IAVUPBUMOXMJKJ-LURJTMIESA-N 1 0 142.202 0.004 40 0 ACABRO NC(=O)[C@@H]1C[C@H]1C1CC[NH2+]CC1 306183706 169161342 /nfs/dbraw/zinc/16/13/42/169161342.db2.gz AMKIVPMPOIOXOM-JGVFFNPUSA-N 1 0 168.240 0.107 40 0 ACABRO NC(=O)[C@H]([NH3+])c1cccc(Cl)c1 37460203 169161989 /nfs/dbraw/zinc/16/19/89/169161989.db2.gz USLQKRUQWVTPSZ-SSDOTTSWSA-N 1 0 184.626 0.825 40 0 ACABRO NC(=O)[C@@]1(c2ccncc2)CCC[NH2+]1 205677402 169162053 /nfs/dbraw/zinc/16/20/53/169162053.db2.gz KLZZCQNDSBWPGS-JTQLQIEISA-N 1 0 191.234 0.146 40 0 ACABRO NC(=O)[C@H]1CCC[N@@H+]1CC1CC1 78217343 169162072 /nfs/dbraw/zinc/16/20/72/169162072.db2.gz YBLZWBIWBBPJLF-MRVPVSSYSA-N 1 0 168.240 0.346 40 0 ACABRO NC(=O)[C@H]([NH3+])Cc1ccc(F)cc1 39368220 169162113 /nfs/dbraw/zinc/16/21/13/169162113.db2.gz MECQNVMVIHCZGZ-MRVPVSSYSA-N 1 0 182.198 0.181 40 0 ACABRO NC(=O)[C@H]1CCCCC[NH2+]1 39064103 169162139 /nfs/dbraw/zinc/16/21/39/169162139.db2.gz IAVUPBUMOXMJKJ-ZCFIWIBFSA-N 1 0 142.202 0.004 40 0 ACABRO NC(=O)[C@H]([NH3+])CCc1ccccc1 6575005 169162165 /nfs/dbraw/zinc/16/21/65/169162165.db2.gz XSJXYGRSPMLWNS-SECBINFHSA-N 1 0 178.235 0.432 40 0 ACABRO NC(=O)[C@@]1(c2ccccn2)CCC[NH2+]1 72344019 169162305 /nfs/dbraw/zinc/16/23/05/169162305.db2.gz SJFPXCIDBJJHOE-JTQLQIEISA-N 1 0 191.234 0.146 40 0 ACABRO NC(=O)[C@H]([NH3+])C1CCCCC1 37460181 169162503 /nfs/dbraw/zinc/16/25/03/169162503.db2.gz RHXCIZLMUVKMGE-SSDOTTSWSA-N 1 0 156.229 0.379 40 0 ACABRO NC(=O)[C@H]([NH3+])CC1CCCCC1 2046858 169163116 /nfs/dbraw/zinc/16/31/16/169163116.db2.gz RIMQFSSKEWEZKE-MRVPVSSYSA-N 1 0 170.256 0.769 40 0 ACABRO NC(=O)[C@]1(c2ccccn2)CCC[NH2+]1 72344020 169163711 /nfs/dbraw/zinc/16/37/11/169163711.db2.gz SJFPXCIDBJJHOE-SNVBAGLBSA-N 1 0 191.234 0.146 40 0 ACABRO NC(=O)c1c(N)sc2c1CC[NH2+]C2 20216330 169164243 /nfs/dbraw/zinc/16/42/43/169164243.db2.gz RHYVGTRJURYESC-UHFFFAOYSA-N 1 0 197.263 0.075 40 0 ACABRO NC(=O)[C@]1(c2ccncc2)CCC[NH2+]1 205677422 169164596 /nfs/dbraw/zinc/16/45/96/169164596.db2.gz KLZZCQNDSBWPGS-SNVBAGLBSA-N 1 0 191.234 0.146 40 0 ACABRO NC(=S)NNC1=[NH+]CCCCC1 4748343 169167056 /nfs/dbraw/zinc/16/70/56/169167056.db2.gz JRABKOAHMLVXOW-UHFFFAOYSA-N 1 0 186.284 0.297 40 0 ACABRO [NH3+]C/C=C\I 95093923 169168988 /nfs/dbraw/zinc/16/89/88/169168988.db2.gz AKQLQLNMWKTCLK-UPHRSURJSA-N 1 0 182.992 0.894 40 0 ACABRO [NH3+]C1CC(NC(=O)C2CCC2)C1 36237070 169171850 /nfs/dbraw/zinc/17/18/50/169171850.db2.gz KCFGFEYCQNCOMY-UHFFFAOYSA-N 1 0 168.240 0.392 40 0 ACABRO [NH3+]C1CC(O)(C(F)F)C1 82164458 169172247 /nfs/dbraw/zinc/17/22/47/169172247.db2.gz ZGQODFLUYKNYAB-UHFFFAOYSA-N 1 0 137.129 0.104 40 0 ACABRO [NH3+]C1CC(N2CCCCC2=O)C1 70821421 169172696 /nfs/dbraw/zinc/17/26/96/169172696.db2.gz KGYWQXLAFANVFT-UHFFFAOYSA-N 1 0 168.240 0.489 40 0 ACABRO [NH3+]C1C2CC3CC1CC(C2)O3 1735172 169172774 /nfs/dbraw/zinc/17/27/74/169172774.db2.gz GOLPGIQCYXQFJT-UHFFFAOYSA-N 1 0 153.225 0.901 40 0 ACABRO [NH3+]C1C[C@@H]2CCC[C@H](C1)C2O 32628917 169173459 /nfs/dbraw/zinc/17/34/59/169173459.db2.gz UZLFCMZBFKPCLW-QPIHLSAKSA-N 1 0 155.241 0.885 40 0 ACABRO [NH3+]C1[C@H]2C[C@H]3C[C@@H]1C[C@](O)(C3)C2 100247739 169173488 /nfs/dbraw/zinc/17/34/88/169173488.db2.gz HMPCLMSUNVOZLH-GQDYVDLUSA-N 1 0 167.252 0.885 40 0 ACABRO [NH3+]C1[C@H]2CCC[C@@H]12 34104132 169173580 /nfs/dbraw/zinc/17/35/80/169173580.db2.gz JJGAHPCJQQSLTL-XEAPYIEGSA-N 1 0 97.161 0.744 40 0 ACABRO [NH3+]C1C[C@@H]2CC[C@H](C1)C2=O 85385938 169173982 /nfs/dbraw/zinc/17/39/82/169173982.db2.gz FAVUHQPFRIVPBR-MEKDEQNOSA-N 1 0 139.198 0.703 40 0 ACABRO [NH3+]C1C[C@@H]2CC[C@H](C1)C21OCCO1 225755984 169174008 /nfs/dbraw/zinc/17/40/08/169174008.db2.gz FFKCNTBAGHVZEZ-JVHMLUBASA-N 1 0 183.251 0.877 40 0 ACABRO [NH3+]CC(=O)NCc1ccsc1 63154702 169174253 /nfs/dbraw/zinc/17/42/53/169174253.db2.gz LZODTBACBSQZPX-UHFFFAOYSA-N 1 0 170.237 0.323 40 0 ACABRO [NH3+]CC(=O)NCc1ccc(Cl)nc1 79421532 169174521 /nfs/dbraw/zinc/17/45/21/169174521.db2.gz BHXQHXWHNRDJNC-UHFFFAOYSA-N 1 0 199.641 0.310 40 0 ACABRO [NH3+]CC(=O)NCc1cccc(F)c1 20473671 169174622 /nfs/dbraw/zinc/17/46/22/169174622.db2.gz QAFSLGXBXVYBFR-UHFFFAOYSA-N 1 0 182.198 0.401 40 0 ACABRO [NH3+]CC(=O)NCC(=O)c1cccs1 79436164 169174885 /nfs/dbraw/zinc/17/48/85/169174885.db2.gz RLKLWUVKTPYQRT-UHFFFAOYSA-N 1 0 198.247 0.006 40 0 ACABRO [NH3+]CC(=O)NCc1ccc(F)cc1 11956676 169174900 /nfs/dbraw/zinc/17/49/00/169174900.db2.gz DSRBWIZISRMLOG-UHFFFAOYSA-N 1 0 182.198 0.401 40 0 ACABRO [NH3+]CC(=O)NCc1ccccc1Cl 11956683 169175555 /nfs/dbraw/zinc/17/55/55/169175555.db2.gz AJLFYSSJHVLPKG-UHFFFAOYSA-N 1 0 198.653 0.915 40 0 ACABRO [NH3+]CC(=O)NCc1cccc(Cl)c1 35121112 169175675 /nfs/dbraw/zinc/17/56/75/169175675.db2.gz FGLWYXAWOZYGIB-UHFFFAOYSA-N 1 0 198.653 0.915 40 0 ACABRO [NH3+]CC(=O)NCc1ccccc1F 11956672 169175737 /nfs/dbraw/zinc/17/57/37/169175737.db2.gz RRROCKRCIAKAOU-UHFFFAOYSA-N 1 0 182.198 0.401 40 0 ACABRO [NH3+]CC1(COC2CCOCC2)CC1 217796094 169177725 /nfs/dbraw/zinc/17/77/25/169177725.db2.gz NYKXFONHNASLKV-UHFFFAOYSA-N 1 0 185.267 0.921 40 0 ACABRO [NH3+]CC1([C@@H](O)[C@H]2CCCO2)CCC1 85396494 169178034 /nfs/dbraw/zinc/17/80/34/169178034.db2.gz LUQBIESYCPTVRL-BDAKNGLRSA-N 1 0 185.267 0.655 40 0 ACABRO [NH3+]CC12CCC(CO)(C1)C2 306145455 169178089 /nfs/dbraw/zinc/17/80/89/169178089.db2.gz FTHOSRJVEDBTHT-UHFFFAOYSA-N 1 0 141.214 0.498 40 0 ACABRO [NH3+]CCCC(=O)N1CCCCC1 11755294 169178855 /nfs/dbraw/zinc/17/88/55/169178855.db2.gz RULVBXBHHYJWCL-UHFFFAOYSA-N 1 0 170.256 0.738 40 0 ACABRO [NH3+]CCC(=O)c1ccco1 44236612 169179077 /nfs/dbraw/zinc/17/90/77/169179077.db2.gz PNZQRUGPAVHCNQ-UHFFFAOYSA-N 1 0 139.154 0.811 40 0 ACABRO [NH3+]CCC1=CN2C=CC=C[C@H]2N1 103904092 169179155 /nfs/dbraw/zinc/17/91/55/169179155.db2.gz ODPLBUNZJZWLQS-VIFPVBQESA-N 1 0 163.224 0.491 40 0 ACABRO [NH3+]CCC1CSC1 82835683 169179536 /nfs/dbraw/zinc/17/95/36/169179536.db2.gz BEXVRWKWMWYBDY-UHFFFAOYSA-N 1 0 117.217 0.698 40 0 in-vitro ACABRO [NH3+]CCC1=CN2C=CC=C[C@@H]2N1 103904089 169179752 /nfs/dbraw/zinc/17/97/52/169179752.db2.gz ODPLBUNZJZWLQS-SECBINFHSA-N 1 0 163.224 0.491 40 0 ACABRO [NH3+]CCCC(=O)Nc1nccs1 19483667 169180084 /nfs/dbraw/zinc/18/00/84/169180084.db2.gz XQRZYXLKMWIOBV-UHFFFAOYSA-N 1 0 185.252 0.821 40 0 ACABRO NC(=O)CCCCCC[NH3+] 19802918 169180270 /nfs/dbraw/zinc/18/02/70/169180270.db2.gz INHIGTCHLZOFDP-UHFFFAOYSA-N 1 0 144.218 0.381 40 0 ACABRO [NH3+]CCCCN1CCC(=O)C1 199544722 169180307 /nfs/dbraw/zinc/18/03/07/169180307.db2.gz LYBQZMCMRKJIEN-UHFFFAOYSA-N 1 0 156.229 0.000 40 0 ACABRO [NH3+]CCCCN1CCCC1=O 19271827 169180362 /nfs/dbraw/zinc/18/03/62/169180362.db2.gz NJMVKNDAEBCSSC-UHFFFAOYSA-N 1 0 156.229 0.348 40 0 ACABRO [NH3+]CCCC(=O)NCc1ccccn1 11755322 169180437 /nfs/dbraw/zinc/18/04/37/169180437.db2.gz MGCXFHZKUDEJOE-UHFFFAOYSA-N 1 0 193.250 0.437 40 0 ACABRO [NH3+]CCCC(=O)Nc1ccccn1 11755471 169180487 /nfs/dbraw/zinc/18/04/87/169180487.db2.gz LSBLLEMNFWWUAB-UHFFFAOYSA-N 1 0 179.223 0.759 40 0 ACABRO [NH3+]CCCCCN1C(=O)CCC1=O 49580815 169180767 /nfs/dbraw/zinc/18/07/67/169180767.db2.gz DQAYYIHCIKDQQJ-UHFFFAOYSA-N 1 0 184.239 0.264 40 0 ACABRO [NH3+]CCCC(=O)NC[C@H]1CCCO1 19433260 169180831 /nfs/dbraw/zinc/18/08/31/169180831.db2.gz YWODCAZSYGVXAF-MRVPVSSYSA-N 1 0 186.255 0.021 40 0 ACABRO [NH3+]CCCC(=O)NC[C@@H]1CCCO1 19433258 169181197 /nfs/dbraw/zinc/18/11/97/169181197.db2.gz YWODCAZSYGVXAF-QMMMGPOBSA-N 1 0 186.255 0.021 40 0 ACABRO [NH3+]CCCN(CCO)c1ccccc1 36730365 169181783 /nfs/dbraw/zinc/18/17/83/169181783.db2.gz XFKVFRLLZHPWAO-UHFFFAOYSA-N 1 0 194.278 0.834 40 0 ACABRO [NH3+]CCCN1CCCC(=O)C1 199542561 169181954 /nfs/dbraw/zinc/18/19/54/169181954.db2.gz NBSTYJBZSVHCJN-UHFFFAOYSA-N 1 0 156.229 0.000 40 0 ACABRO [NH3+]CCCN1CCC(=O)CC1 82632141 169182250 /nfs/dbraw/zinc/18/22/50/169182250.db2.gz UEPBGRKXTLOQBR-UHFFFAOYSA-N 1 0 156.229 0.000 40 0 ACABRO [NH3+]CCCCn1cncn1 6477048 169182635 /nfs/dbraw/zinc/18/26/35/169182635.db2.gz CTGUMQCGJDHHNJ-UHFFFAOYSA-N 1 0 140.190 0.017 40 0 ACABRO Nc1cccnc1NCCC[NH3+] 71976807 169183375 /nfs/dbraw/zinc/18/33/75/169183375.db2.gz CKOBCIKFBSCYAH-UHFFFAOYSA-N 1 0 166.228 0.425 40 0 ACABRO [NH3+]CCCNCc1ccccn1 37713415 169183437 /nfs/dbraw/zinc/18/34/37/169183437.db2.gz YLAKXGRIFZNJJM-UHFFFAOYSA-N 1 0 165.240 0.520 40 0 ACABRO [NH3+]CCCNCC(F)(F)F 40410618 169183700 /nfs/dbraw/zinc/18/37/00/169183700.db2.gz LINUZFDLGWCGBG-UHFFFAOYSA-N 1 0 156.151 0.487 40 0 ACABRO [NH3+]CCCNc1nccs1 19480209 169183947 /nfs/dbraw/zinc/18/39/47/169183947.db2.gz CSRJJCRWRJVRFI-UHFFFAOYSA-N 1 0 157.242 0.904 40 0 ACABRO Nc1ccccc1C(=O)NCCC[NH3+] 1578156 169183960 /nfs/dbraw/zinc/18/39/60/169183960.db2.gz TVEARINKKWGHCE-UHFFFAOYSA-N 1 0 193.250 0.347 40 0 ACABRO [NH3+]CCC[C@@H]1CC[C@H]1O 76572346 169184467 /nfs/dbraw/zinc/18/44/67/169184467.db2.gz DYWMHCTWHMTXGI-RNFRBKRXSA-N 1 0 129.203 0.496 40 0 ACABRO [NH3+]CCC[C@@H]1CC[C@@H]1O 76572340 169184558 /nfs/dbraw/zinc/18/45/58/169184558.db2.gz DYWMHCTWHMTXGI-RQJHMYQMSA-N 1 0 129.203 0.496 40 0 ACABRO [NH3+]CCC[C@H]1CC[C@@H]1O 76572358 169184698 /nfs/dbraw/zinc/18/46/98/169184698.db2.gz DYWMHCTWHMTXGI-BQBZGAKWSA-N 1 0 129.203 0.496 40 0 ACABRO [NH3+]CCC[C@H]1CC[C@H]1O 76572362 169185317 /nfs/dbraw/zinc/18/53/17/169185317.db2.gz DYWMHCTWHMTXGI-NKWVEPMBSA-N 1 0 129.203 0.496 40 0 ACABRO [NH3+]CCCc1cnc2ncnn2c1 95908663 169186384 /nfs/dbraw/zinc/18/63/84/169186384.db2.gz FRMAJTQNTIPOIK-UHFFFAOYSA-N 1 0 177.211 0.016 40 0 ACABRO [NH3+]CCN1CCC(F)(F)C1 90609810 169186773 /nfs/dbraw/zinc/18/67/73/169186773.db2.gz LBIOMKUSKYNSCF-UHFFFAOYSA-N 1 0 150.172 0.286 40 0 ACABRO [NH3+]CCN1CCC[C@H](F)C1 39079572 169186777 /nfs/dbraw/zinc/18/67/77/169186777.db2.gz ZDSQYCHUPBZWNG-ZETCQYMHSA-N 1 0 146.209 0.379 40 0 ACABRO Nc1nccc2c1ncn2CCC[NH3+] 3852437 169186790 /nfs/dbraw/zinc/18/67/90/169186790.db2.gz NRSKJKCVGSWXMC-UHFFFAOYSA-N 1 0 191.238 0.362 40 0 ACABRO [NH3+]CCN1CCC[C@@H](F)C1 39079574 169186859 /nfs/dbraw/zinc/18/68/59/169186859.db2.gz ZDSQYCHUPBZWNG-SSDOTTSWSA-N 1 0 146.209 0.379 40 0 ACABRO [NH3+]CCN(CCO)Cc1ccccc1 38033157 169186963 /nfs/dbraw/zinc/18/69/63/169186963.db2.gz YOFJIOSHKVCTJJ-UHFFFAOYSA-N 1 0 194.278 0.440 40 0 ACABRO [NH3+]CCCc1nnc2ncccn12 20267986 169187037 /nfs/dbraw/zinc/18/70/37/169187037.db2.gz DQLWVRKWEBRAMO-UHFFFAOYSA-N 1 0 177.211 0.016 40 0 ACABRO [NH3+]CCN(Cc1cnccn1)C1CC1 79431749 169187127 /nfs/dbraw/zinc/18/71/27/169187127.db2.gz KGJUZUOWZWYKSS-UHFFFAOYSA-N 1 0 192.266 0.400 40 0 ACABRO [NH3+]CCN1C(=O)OC2(CCCC2)C1=O 39320056 169187164 /nfs/dbraw/zinc/18/71/64/169187164.db2.gz LLSLGFSCTMXWQM-UHFFFAOYSA-N 1 0 198.222 0.237 40 0 ACABRO NCC[NH+]1C2CCC1CC2 23915498 169187327 /nfs/dbraw/zinc/18/73/27/169187327.db2.gz QQYZTJWZNUUDNR-UHFFFAOYSA-N 1 0 140.230 0.572 40 0 ACABRO [NH3+]CCN1CCC[C@H]1Cn1cccn1 22763089 169187476 /nfs/dbraw/zinc/18/74/76/169187476.db2.gz KYCBWOPPJDOULC-JTQLQIEISA-N 1 0 194.282 0.306 40 0 ACABRO [NH3+]CCN1CCC[C@@H]1Cn1cccn1 22763083 169187605 /nfs/dbraw/zinc/18/76/05/169187605.db2.gz KYCBWOPPJDOULC-SNVBAGLBSA-N 1 0 194.282 0.306 40 0 ACABRO [NH3+]CCN1CCCC(F)(F)C1 79033388 169187672 /nfs/dbraw/zinc/18/76/72/169187672.db2.gz GZKYVPJCKJYQTB-UHFFFAOYSA-N 1 0 164.199 0.676 40 0 ACABRO [NH3+]CCCc1nnc2n1CCC2 36896127 169187708 /nfs/dbraw/zinc/18/77/08/169187708.db2.gz RRODDPQOPUTLDI-UHFFFAOYSA-N 1 0 166.228 0.116 40 0 ACABRO [NH3+]CCNC(=O)Cc1ccc(O)cc1 2143887 169188683 /nfs/dbraw/zinc/18/86/83/169188683.db2.gz PJQUCXNOHVNHIJ-UHFFFAOYSA-N 1 0 194.234 0.010 40 0 ACABRO [NH3+]CCNC(=O)Cc1cccs1 1577294 169188933 /nfs/dbraw/zinc/18/89/33/169188933.db2.gz YVXNVRQBZRTMRP-UHFFFAOYSA-N 1 0 184.264 0.366 40 0 ACABRO [NH3+]CCNC[C@@H](O)c1ccccc1 19369428 169189152 /nfs/dbraw/zinc/18/91/52/169189152.db2.gz FNUGIRFCLRJTGL-SNVBAGLBSA-N 1 0 180.251 0.268 40 0 ACABRO NCC[NH2+]CCC1CC1 83895417 169189267 /nfs/dbraw/zinc/18/92/67/169189267.db2.gz PDEGKIXXNQQKTQ-UHFFFAOYSA-N 1 0 128.219 0.335 40 0 ACABRO Nc1cccnc1NCC[NH3+] 52815284 169189468 /nfs/dbraw/zinc/18/94/68/169189468.db2.gz PVJTYRGKUSSNGI-UHFFFAOYSA-N 1 0 152.201 0.034 40 0 ACABRO [NH3+]CCNCc1ccncc1 22938669 169189863 /nfs/dbraw/zinc/18/98/63/169189863.db2.gz BGCZGXQDXVUOKK-UHFFFAOYSA-N 1 0 151.213 0.130 40 0 ACABRO [NH3+]CCNC[C@H](O)c1ccccc1 19366314 169190053 /nfs/dbraw/zinc/19/00/53/169190053.db2.gz FNUGIRFCLRJTGL-JTQLQIEISA-N 1 0 180.251 0.268 40 0 ACABRO [NH3+]CCNc1nccs1 21948661 169190408 /nfs/dbraw/zinc/19/04/08/169190408.db2.gz GBUILYNWHZTCFQ-UHFFFAOYSA-N 1 0 143.215 0.514 40 0 ACABRO [NH3+]CCNCc1cccs1 37712312 169190443 /nfs/dbraw/zinc/19/04/43/169190443.db2.gz PMVKNSKIASQUCS-UHFFFAOYSA-N 1 0 156.254 0.796 40 0 ACABRO [NH3+]CCNc1nnnc2ccccc12 72207415 169190504 /nfs/dbraw/zinc/19/05/04/169190504.db2.gz DHXLKYLXNCQNTB-UHFFFAOYSA-N 1 0 189.222 0.395 40 0 ACABRO [NH3+]CCNc1cccnc1 19090972 169190817 /nfs/dbraw/zinc/19/08/17/169190817.db2.gz VPTHSIHGLIRODH-UHFFFAOYSA-N 1 0 137.186 0.452 40 0 in-vitro ACABRO [NH3+]CCNCc1ccsc1 37712316 169190926 /nfs/dbraw/zinc/19/09/26/169190926.db2.gz GDTSYEKVIBSQRG-UHFFFAOYSA-N 1 0 156.254 0.796 40 0 ACABRO [NH3+]CCOc1cccc(CO)c1 39089592 169191594 /nfs/dbraw/zinc/19/15/94/169191594.db2.gz IQKCDTVFCXUQLM-UHFFFAOYSA-N 1 0 167.208 0.516 40 0 ACABRO [NH3+]CCSC1=NCCS1 3641913 169191679 /nfs/dbraw/zinc/19/16/79/169191679.db2.gz DPBVZVBWIWUUBT-UHFFFAOYSA-N 1 0 162.283 0.781 40 0 ACABRO [NH3+]CCOC(=O)c1ccccc1 6095811 169191787 /nfs/dbraw/zinc/19/17/87/169191787.db2.gz JOTMFOWEVMXFHO-UHFFFAOYSA-N 1 0 165.192 0.802 40 0 ACABRO [NH3+]CCS(=O)(=O)C1CCCCC1 32008481 169192108 /nfs/dbraw/zinc/19/21/08/169192108.db2.gz LMHBXCMWBDWOTJ-UHFFFAOYSA-N 1 0 191.296 0.693 40 0 ACABRO [NH3+]CCS(=O)(=O)c1ccsc1 44248726 169192130 /nfs/dbraw/zinc/19/21/30/169192130.db2.gz YJLKYMGERSEOEH-UHFFFAOYSA-N 1 0 191.277 0.481 40 0 ACABRO [NH3+]CCOc1ncccc1F 54701243 169192278 /nfs/dbraw/zinc/19/22/78/169192278.db2.gz WLBCBPACGYFDSD-UHFFFAOYSA-N 1 0 156.160 0.558 40 0 ACABRO [NH3+]CCOC(=O)c1cccnc1 33891340 169192305 /nfs/dbraw/zinc/19/23/05/169192305.db2.gz JYMSVNHODSJOPS-UHFFFAOYSA-N 1 0 166.180 0.197 40 0 in-vitro ACABRO [NH3+]CCOCCOCC(F)(F)F 51864634 169192453 /nfs/dbraw/zinc/19/24/53/169192453.db2.gz NLUCOGVOPCTWCI-UHFFFAOYSA-N 1 0 187.161 0.541 40 0 ACABRO [NH3+]CC[C@@H](CCO)C(F)(F)F 72207360 169193436 /nfs/dbraw/zinc/19/34/36/169193436.db2.gz MXQHNVRDDZGFCO-YFKPBYRVSA-N 1 0 171.162 0.896 40 0 ACABRO [NH3+]CC[C@@H]1CCOC2(COC2)C1 82400488 169193946 /nfs/dbraw/zinc/19/39/46/169193946.db2.gz WBXBIRMOUKHJGP-MRVPVSSYSA-N 1 0 171.240 0.531 40 0 ACABRO [NH3+]CC[C@H](CCO)C(F)(F)F 72207361 169194379 /nfs/dbraw/zinc/19/43/79/169194379.db2.gz MXQHNVRDDZGFCO-RXMQYKEDSA-N 1 0 171.162 0.896 40 0 ACABRO [NH3+]CC[C@H]1CC[C@@H](O)C1 26895120 169195114 /nfs/dbraw/zinc/19/51/14/169195114.db2.gz IPEJGMVVPMNACG-RNFRBKRXSA-N 1 0 129.203 0.496 40 0 ACABRO [NH3+]CC[C@H]1CCOC2(COC2)C1 82400489 169195636 /nfs/dbraw/zinc/19/56/36/169195636.db2.gz WBXBIRMOUKHJGP-QMMMGPOBSA-N 1 0 171.240 0.531 40 0 ACABRO [NH3+]CCc1c[nH]c2ncc(O)cc12 45166777 169196096 /nfs/dbraw/zinc/19/60/96/169196096.db2.gz MAIBYZPMDIUQQD-UHFFFAOYSA-N 1 0 177.207 0.770 40 0 ACABRO [NH3+]CCc1cc(F)ccn1 44373835 169196155 /nfs/dbraw/zinc/19/61/55/169196155.db2.gz LDUANTAQOSPAKO-UHFFFAOYSA-N 1 0 140.161 0.722 40 0 ACABRO [NH3+]CCc1cccc(CCO)c1 3845290 169197553 /nfs/dbraw/zinc/19/75/53/169197553.db2.gz UOIRKDXOPDBVHG-UHFFFAOYSA-N 1 0 165.236 0.723 40 0 ACABRO Nc1ncccc1CC[NH3+] 44397012 169197750 /nfs/dbraw/zinc/19/77/50/169197750.db2.gz NDTIGNQNVGDTPE-UHFFFAOYSA-N 1 0 137.186 0.165 40 0 ACABRO [NH3+]CCc1cccc(F)n1 44399209 169197988 /nfs/dbraw/zinc/19/79/88/169197988.db2.gz MLAIHKSFUVXURV-UHFFFAOYSA-N 1 0 140.161 0.722 40 0 ACABRO [NH3+]CCc1cc[nH]c1 39647755 169198009 /nfs/dbraw/zinc/19/80/09/169198009.db2.gz ZBJSHMBQYSDTGK-UHFFFAOYSA-N 1 0 110.160 0.516 40 0 in-vitro ACABRO NC(=O)c1ccc(CC[NH3+])cc1 19722419 169198274 /nfs/dbraw/zinc/19/82/74/169198274.db2.gz MPKNQTCQZJHXNW-UHFFFAOYSA-N 1 0 164.208 0.287 40 0 ACABRO [NH3+]CCc1cnc(Cl)nc1 95642204 169198543 /nfs/dbraw/zinc/19/85/43/169198543.db2.gz QAOKYPRWQCSYGL-UHFFFAOYSA-N 1 0 157.604 0.631 40 0 ACABRO [NH3+]CCc1cnc2ccccn12 31935564 169198875 /nfs/dbraw/zinc/19/88/75/169198875.db2.gz UAFQGHLRYNSXJD-UHFFFAOYSA-N 1 0 161.208 0.836 40 0 in-vitro ACABRO [NH3+]CCc1csc2nncn12 76860853 169198980 /nfs/dbraw/zinc/19/89/80/169198980.db2.gz GKMNGWDRWZQALS-UHFFFAOYSA-N 1 0 168.225 0.292 40 0 ACABRO [NH3+]CCc1cncc(F)c1 44371999 169199262 /nfs/dbraw/zinc/19/92/62/169199262.db2.gz KYEMPLCYHAFSAY-UHFFFAOYSA-N 1 0 140.161 0.722 40 0 ACABRO [NH3+]CCc1n[nH]cc1Br 44396893 169199318 /nfs/dbraw/zinc/19/93/18/169199318.db2.gz OADSQPFNKBVDJJ-UHFFFAOYSA-N 1 0 190.044 0.673 40 0 ACABRO [NH3+]CCc1ccnc(Cl)n1 79046015 169199389 /nfs/dbraw/zinc/19/93/89/169199389.db2.gz DSKLAIYJOPFZNE-UHFFFAOYSA-N 1 0 157.604 0.631 40 0 ACABRO [NH3+]CCc1n[nH]cc1Cl 44398049 169199429 /nfs/dbraw/zinc/19/94/29/169199429.db2.gz RFMRMLZKDCKBRC-UHFFFAOYSA-N 1 0 145.593 0.564 40 0 ACABRO [NH3+]CCc1nnc2ccc(Cl)nn12 74238696 169199964 /nfs/dbraw/zinc/19/99/64/169199964.db2.gz OAOVCLAISGUVNR-UHFFFAOYSA-N 1 0 197.629 0.279 40 0 ACABRO [NH3+]CCc1ncccc1F 20445908 169200344 /nfs/dbraw/zinc/20/03/44/169200344.db2.gz PDNIHEMIUHJPQC-UHFFFAOYSA-N 1 0 140.161 0.722 40 0 in-vitro ACABRO [NH3+]CCc1ncn2c1CCCC2 39082052 169200511 /nfs/dbraw/zinc/20/05/11/169200511.db2.gz YRGIUZANNYGJSP-UHFFFAOYSA-N 1 0 165.240 0.721 40 0 ACABRO [NH3+]CCc1nccc(Cl)n1 77032288 169200764 /nfs/dbraw/zinc/20/07/64/169200764.db2.gz MTNPKOWARBLPRX-UHFFFAOYSA-N 1 0 157.604 0.631 40 0 ACABRO [NH3+]CCc1ncn2ccccc12 107308719 169201012 /nfs/dbraw/zinc/20/10/12/169201012.db2.gz KJSJREDPHKLBHD-UHFFFAOYSA-N 1 0 161.208 0.836 40 0 ACABRO [NH3+]CCn1nc2c(cc1=O)CCCC2 95097582 169201196 /nfs/dbraw/zinc/20/11/96/169201196.db2.gz PYEBWJYHUVUYJA-UHFFFAOYSA-N 1 0 193.250 0.081 40 0 ACABRO [NH3+]CCn1cccc2ccnc1-2 90397821 169201261 /nfs/dbraw/zinc/20/12/61/169201261.db2.gz CKBHCBGTNRZCAV-UHFFFAOYSA-N 1 0 161.208 0.947 40 0 ACABRO [NH3+]CCn1ccc(C(F)F)n1 238850609 169201277 /nfs/dbraw/zinc/20/12/77/169201277.db2.gz BYZNKJMDYSNJBH-UHFFFAOYSA-N 1 0 161.155 0.779 40 0 ACABRO [NH3+]CCn1nc2ccccc2n1 38949192 169201319 /nfs/dbraw/zinc/20/13/19/169201319.db2.gz INACWHUYXXAULT-UHFFFAOYSA-N 1 0 162.196 0.390 40 0 in-vitro ACABRO NC(=O)C[C@H](C[NH3+])c1ccco1 62702203 169201380 /nfs/dbraw/zinc/20/13/80/169201380.db2.gz MGSFBCGLFBUSBC-ZCFIWIBFSA-N 1 0 168.196 0.197 40 0 ACABRO [NH3+]CCn1nncc1-c1ccccc1 82636113 169201610 /nfs/dbraw/zinc/20/16/10/169201610.db2.gz OVHIXCHBFOBLJY-UHFFFAOYSA-N 1 0 188.234 0.904 40 0 in-vitro ACABRO [NH3+]CCn1cnc2c(Cl)ncnc21 169726402 169201919 /nfs/dbraw/zinc/20/19/19/169201919.db2.gz LINBMHWSEIXXEZ-UHFFFAOYSA-N 1 0 197.629 0.438 40 0 ACABRO [NH3+]CCn1nccc1C1CC1 18001607 169202016 /nfs/dbraw/zinc/20/20/16/169202016.db2.gz UMQJACIHVYEOAY-UHFFFAOYSA-N 1 0 151.213 0.719 40 0 ACABRO [NH3+]C[C@@H](CCO)C(F)(F)F 72207359 169202066 /nfs/dbraw/zinc/20/20/66/169202066.db2.gz VPBOHZAOYRUECZ-SCSAIBSYSA-N 1 0 157.135 0.506 40 0 ACABRO [NH3+]CCn1ncc2cc(O)ccc21 75937340 169202171 /nfs/dbraw/zinc/20/21/71/169202171.db2.gz ORNIXAOTPLDDDV-UHFFFAOYSA-N 1 0 177.207 0.701 40 0 ACABRO [NH3+]CCn1cc(C(F)(F)F)cn1 70018501 169202275 /nfs/dbraw/zinc/20/22/75/169202275.db2.gz LIXLQZXAWNSYIP-UHFFFAOYSA-N 1 0 179.145 0.861 40 0 ACABRO N[C@H](C[NH3+])c1ccc(F)c(F)c1 35677062 169202680 /nfs/dbraw/zinc/20/26/80/169202680.db2.gz CBUFUQQEXCJRAX-MRVPVSSYSA-N 1 0 172.178 0.923 40 0 ACABRO [NH3+]C[C@@H](CO)C1CCC1 215026869 169202731 /nfs/dbraw/zinc/20/27/31/169202731.db2.gz GRJHMWTZZXNXDB-ZETCQYMHSA-N 1 0 129.203 0.354 40 0 ACABRO N[C@H](C[NH3+])c1ccccc1F 35677015 169202805 /nfs/dbraw/zinc/20/28/05/169202805.db2.gz PETLREGFPCLNGW-MRVPVSSYSA-N 1 0 154.188 0.784 40 0 ACABRO N[C@H](C[NH3+])c1cc(F)ccc1F 35676912 169202869 /nfs/dbraw/zinc/20/28/69/169202869.db2.gz UJFIHCHNJFKTJQ-MRVPVSSYSA-N 1 0 172.178 0.923 40 0 ACABRO N[C@H](C[NH3+])c1ccc(F)cc1 35677130 169203056 /nfs/dbraw/zinc/20/30/56/169203056.db2.gz GWWSYDOECKBUGG-MRVPVSSYSA-N 1 0 154.188 0.784 40 0 ACABRO N[C@H](C[NH3+])c1cccc(F)c1 35677088 169203157 /nfs/dbraw/zinc/20/31/57/169203157.db2.gz BJBRECRPMUHDDE-MRVPVSSYSA-N 1 0 154.188 0.784 40 0 ACABRO N[C@H](C[NH3+])c1cccs1 35677148 169203681 /nfs/dbraw/zinc/20/36/81/169203681.db2.gz SVDTXKRBEWNUBX-RXMQYKEDSA-N 1 0 142.227 0.707 40 0 ACABRO [NH3+]C[C@@H](CO)C1CCCC1 72210242 169203710 /nfs/dbraw/zinc/20/37/10/169203710.db2.gz ZATZEOUVAFBJPN-QMMMGPOBSA-N 1 0 143.230 0.744 40 0 ACABRO N[C@H](C[NH3+])c1cccnc1 35677025 169203716 /nfs/dbraw/zinc/20/37/16/169203716.db2.gz CTKJUTDXTONKIW-SSDOTTSWSA-N 1 0 137.186 0.040 40 0 ACABRO N[C@H](C[NH3+])c1cccc(OCCO)c1 44470052 169203898 /nfs/dbraw/zinc/20/38/98/169203898.db2.gz ADAXLSAQUWXWEF-SNVBAGLBSA-N 1 0 196.250 0.016 40 0 ACABRO Nc1ccc([C@H](N)C[NH3+])cc1 72199973 169204040 /nfs/dbraw/zinc/20/40/40/169204040.db2.gz PCQYGCWYPHVHED-MRVPVSSYSA-N 1 0 151.213 0.227 40 0 ACABRO N[C@H](C[NH3+])c1ccc(F)cc1F 35677114 169204057 /nfs/dbraw/zinc/20/40/57/169204057.db2.gz LBFMQXYRZXBIPM-MRVPVSSYSA-N 1 0 172.178 0.923 40 0 ACABRO [NH3+]C[C@@H](O)Cc1ccc(F)cc1 41168235 169204225 /nfs/dbraw/zinc/20/42/25/169204225.db2.gz SFMLKLIEYBJJSP-VIFPVBQESA-N 1 0 169.199 0.688 40 0 ACABRO [NH3+]C[C@@H](O)c1cccc2c1CCO2 82871195 169204245 /nfs/dbraw/zinc/20/42/45/169204245.db2.gz RWKKXUQCZCVVFK-SECBINFHSA-N 1 0 179.219 0.614 40 0 ACABRO [NH3+]C[C@@H](O)COCc1ccc(F)cc1 84934627 169204324 /nfs/dbraw/zinc/20/43/24/169204324.db2.gz WBHMRJCMWQEIBK-SNVBAGLBSA-N 1 0 199.225 0.662 40 0 ACABRO [NH3+]C[C@@H](O)Cc1ccccc1F 41168226 169204390 /nfs/dbraw/zinc/20/43/90/169204390.db2.gz ALSSHGPROUAGSL-QMMMGPOBSA-N 1 0 169.199 0.688 40 0 ACABRO [NH3+]C[C@@H](O)[C@H]1COc2ccccc21 217548265 169204631 /nfs/dbraw/zinc/20/46/31/169204631.db2.gz CSQRMTNUWYLAQQ-DTWKUNHWSA-N 1 0 179.219 0.482 40 0 ACABRO [NH3+]C[C@@H](O)c1ccc2c(c1)OCC2 82871190 169204696 /nfs/dbraw/zinc/20/46/96/169204696.db2.gz VOMGFAOPQUGNTD-SECBINFHSA-N 1 0 179.219 0.614 40 0 ACABRO [NH3+]C[C@@H](O)c1c[nH]c2ncccc12 82398373 169204797 /nfs/dbraw/zinc/20/47/97/169204797.db2.gz RXQWTAKBSIDNFG-MRVPVSSYSA-N 1 0 177.207 0.555 40 0 ACABRO [NH3+]C[C@@H](O)c1cc(F)cc(F)c1 59700136 169204930 /nfs/dbraw/zinc/20/49/30/169204930.db2.gz FTNICMLRARLMGA-MRVPVSSYSA-N 1 0 173.162 0.957 40 0 ACABRO [NH3+]C[C@@H](O)[C@@H]1COc2ccccc21 217548113 169205100 /nfs/dbraw/zinc/20/51/00/169205100.db2.gz CSQRMTNUWYLAQQ-RKDXNWHRSA-N 1 0 179.219 0.482 40 0 ACABRO [NH3+]C[C@@H](O)COCc1cccc(F)c1 95096233 169205199 /nfs/dbraw/zinc/20/51/99/169205199.db2.gz JBQXCLPHRBZOBR-SNVBAGLBSA-N 1 0 199.225 0.662 40 0 ACABRO [NH3+]C[C@@H](O)COC(F)(F)C(F)F 26895346 169205315 /nfs/dbraw/zinc/20/53/15/169205315.db2.gz GDHBMTIORXUGCR-GSVOUGTGSA-N 1 0 191.124 0.181 40 0 ACABRO [NH3+]C[C@@H](O)[C@@H]1Cc2ccccc2O1 217547752 169205490 /nfs/dbraw/zinc/20/54/90/169205490.db2.gz ILCAFIWIUYIZRW-SCZZXKLOSA-N 1 0 179.219 0.310 40 0 ACABRO [NH3+]C[C@@H](O)c1cccc2c1OCC2 82871185 169205501 /nfs/dbraw/zinc/20/55/01/169205501.db2.gz DAISWCUYYGBEDC-SECBINFHSA-N 1 0 179.219 0.614 40 0 ACABRO [NH3+]C[C@@H](O)[C@H]1Cc2ccccc2O1 217547917 169205690 /nfs/dbraw/zinc/20/56/90/169205690.db2.gz ILCAFIWIUYIZRW-PSASIEDQSA-N 1 0 179.219 0.310 40 0 ACABRO [NH3+]C[C@@H](OCCO)c1ccccc1 59296764 169205966 /nfs/dbraw/zinc/20/59/66/169205966.db2.gz FGUNBAYYBGZTAN-SNVBAGLBSA-N 1 0 181.235 0.695 40 0 ACABRO [NH3+]C[C@@H]1CC(Br)=NO1 34362474 169206000 /nfs/dbraw/zinc/20/60/00/169206000.db2.gz JLOLOZBWSBAUHW-VKHMYHEASA-N 1 0 179.017 0.442 40 0 ACABRO [NH3+]C[C@@H]1CCCCN1CCCO 44558606 169206176 /nfs/dbraw/zinc/20/61/76/169206176.db2.gz GPOLJBHPYQZGFN-VIFPVBQESA-N 1 0 172.272 0.182 40 0 ACABRO [NH3+]C[C@@H]1CC12CC2 82828782 169206300 /nfs/dbraw/zinc/20/63/00/169206300.db2.gz ZCVJMMXCYUHRKP-YFKPBYRVSA-N 1 0 97.161 0.745 40 0 ACABRO [NH3+]C[C@@H]1C(=O)NCc2ccccc21 90608722 169206374 /nfs/dbraw/zinc/20/63/74/169206374.db2.gz DCHKRQJIWCCBNV-VIFPVBQESA-N 1 0 176.219 0.359 40 0 ACABRO [NH3+]C[C@@H]1CCC(=O)N(CC2CC2)C1 82635370 169206429 /nfs/dbraw/zinc/20/64/29/169206429.db2.gz IVBAMOVSLXBPBH-VIFPVBQESA-N 1 0 182.267 0.594 40 0 ACABRO [NH3+]C[C@@H]1CCCCN1Cc1cc[nH]n1 96523623 169206554 /nfs/dbraw/zinc/20/65/54/169206554.db2.gz IMKAELZOMFBZOW-JTQLQIEISA-N 1 0 194.282 0.723 40 0 ACABRO [NH3+]C[C@@H]1CCCCC1=O 44249585 169206682 /nfs/dbraw/zinc/20/66/82/169206682.db2.gz XGJTVHAGMWPDKV-LURJTMIESA-N 1 0 127.187 0.704 40 0 ACABRO [NH3+]C[C@@H]1CCCC2(C1)OCCO2 5426204 169206718 /nfs/dbraw/zinc/20/67/18/169206718.db2.gz LQCUYCCICRWMAO-MRVPVSSYSA-N 1 0 171.240 0.878 40 0 in-vitro ACABRO [NH3+]C[C@@H]1CCCN1c1ncccn1 53663249 169207367 /nfs/dbraw/zinc/20/73/67/169207367.db2.gz PPOCQBFEZOTMIT-QMMMGPOBSA-N 1 0 178.239 0.404 40 0 ACABRO [NH3+]C[C@@H]1CCN(CC2CC2)C(=O)C1 217539539 169207477 /nfs/dbraw/zinc/20/74/77/169207477.db2.gz SQZYQFIVNPWUQZ-SECBINFHSA-N 1 0 182.267 0.594 40 0 ACABRO [NH3+]C[C@@H]1CCCN(CC(F)F)C1=O 217539166 169207737 /nfs/dbraw/zinc/20/77/37/169207737.db2.gz LLIKWHJWFFMBFE-LURJTMIESA-N 1 0 192.209 0.449 40 0 ACABRO [NH3+]C[C@@H]1CCCN(CC2CC2)C1=O 217539355 169208249 /nfs/dbraw/zinc/20/82/49/169208249.db2.gz YPYYHSKNKCRTNU-VIFPVBQESA-N 1 0 182.267 0.594 40 0 ACABRO [NH3+]C[C@@H]1CCCn2cnnc21 96509914 169208667 /nfs/dbraw/zinc/20/86/67/169208667.db2.gz HOVCFOHYQRXGQV-LURJTMIESA-N 1 0 152.201 0.114 40 0 ACABRO [NH3+]C[C@@H]1CCCCn2cnnc21 96509925 169208930 /nfs/dbraw/zinc/20/89/30/169208930.db2.gz AQMKHHMBFZETQI-ZETCQYMHSA-N 1 0 166.228 0.504 40 0 ACABRO [NH3+]C[C@@H]1CNc2ccccc2[C@H]1O 68590323 169209211 /nfs/dbraw/zinc/20/92/11/169209211.db2.gz QJXPXNZHNRFPCE-XCBNKYQSSA-N 1 0 178.235 0.720 40 0 ACABRO [NH3+]C[C@@H]1CC[C@@H]1CF 82163060 169209233 /nfs/dbraw/zinc/20/92/33/169209233.db2.gz XSNOQHJFYRWETK-RITPCOANSA-N 1 0 117.167 0.941 40 0 ACABRO [NH3+]C[C@@H]1CC[C@@H](C(F)(F)F)NC1 36855397 169209244 /nfs/dbraw/zinc/20/92/44/169209244.db2.gz VQZZQUIDFNQMKB-WDSKDSINSA-N 1 0 182.189 0.876 40 0 ACABRO [NH3+]C[C@@H]1CCc2n[nH]cc2C1 39133741 169209282 /nfs/dbraw/zinc/20/92/82/169209282.db2.gz WHACGQRDMGNJBO-ZCFIWIBFSA-N 1 0 151.213 0.473 40 0 ACABRO [NH3+]C[C@@H]1C[C@@H]1C1CC1 54587171 169209518 /nfs/dbraw/zinc/20/95/18/169209518.db2.gz BYYWMKYHSJUWJR-NKWVEPMBSA-N 1 0 111.188 0.991 40 0 ACABRO [NH3+]C[C@@H]1CN(CC2CC2)CCO1 16083130 169209548 /nfs/dbraw/zinc/20/95/48/169209548.db2.gz JHIBIGFULNGOQF-SECBINFHSA-N 1 0 170.256 0.056 40 0 ACABRO [NH3+]C[C@@H]1CCc2cnoc2C1 82407687 169209561 /nfs/dbraw/zinc/20/95/61/169209561.db2.gz FHLAZHCMMWAMGF-ZCFIWIBFSA-N 1 0 152.197 0.738 40 0 ACABRO [NH3+]C[C@@H]1CCO[C@H]1C(F)F 225755615 169209562 /nfs/dbraw/zinc/20/95/62/169209562.db2.gz COQNRXIMNMIAHU-CRCLSJGQSA-N 1 0 151.156 0.615 40 0 ACABRO [NH3+]C[C@@H]1CCc2oncc2C1 82407743 169209569 /nfs/dbraw/zinc/20/95/69/169209569.db2.gz RZMDXAPRYHRLBH-ZCFIWIBFSA-N 1 0 152.197 0.738 40 0 ACABRO [NH3+]C[C@@H]1CC[C@H]1CF 82163061 169209595 /nfs/dbraw/zinc/20/95/95/169209595.db2.gz XSNOQHJFYRWETK-WDSKDSINSA-N 1 0 117.167 0.941 40 0 ACABRO [NH3+]C[C@@H]1CCc2c[nH]nc2C1 82407967 169209609 /nfs/dbraw/zinc/20/96/09/169209609.db2.gz KTWWCKRURHCDNP-ZCFIWIBFSA-N 1 0 151.213 0.473 40 0 ACABRO [NH3+]C[C@@H]1CNc2ccccc2[C@@H]1O 68590320 169209617 /nfs/dbraw/zinc/20/96/17/169209617.db2.gz QJXPXNZHNRFPCE-GMSGAONNSA-N 1 0 178.235 0.720 40 0 ACABRO [NH3+]C[C@@H]1CCc2cccnc2O1 79601475 169209642 /nfs/dbraw/zinc/20/96/42/169209642.db2.gz LIFDZYGZQFXJNP-QMMMGPOBSA-N 1 0 164.208 0.734 40 0 ACABRO [NH3+]C[C@@H]1CC[C@H](C(F)(F)F)N1 71372628 169209722 /nfs/dbraw/zinc/20/97/22/169209722.db2.gz ZZYQFRTWAYDKCV-CRCLSJGQSA-N 1 0 168.162 0.628 40 0 ACABRO [NH3+]C[C@@H]1CC[C@H](C(F)(F)F)NC1 36855395 169209767 /nfs/dbraw/zinc/20/97/67/169209767.db2.gz VQZZQUIDFNQMKB-NTSWFWBYSA-N 1 0 182.189 0.876 40 0 ACABRO [NH3+]C[C@@H]1CCO[C@@H]1C(F)F 225755566 169209888 /nfs/dbraw/zinc/20/98/88/169209888.db2.gz COQNRXIMNMIAHU-WHFBIAKZSA-N 1 0 151.156 0.615 40 0 ACABRO [NH3+]C[C@@H]1CC[C@@H](C(F)(F)F)N1 71372631 169209918 /nfs/dbraw/zinc/20/99/18/169209918.db2.gz ZZYQFRTWAYDKCV-WHFBIAKZSA-N 1 0 168.162 0.628 40 0 ACABRO [NH3+]C[C@@H]1COc2cc(O)ccc2C1 64874259 169209984 /nfs/dbraw/zinc/20/99/84/169209984.db2.gz AZXQBPPRVAUDMS-SSDOTTSWSA-N 1 0 179.219 0.902 40 0 ACABRO [NH3+]C[C@@H]1CCO[C@@H]1C(F)(F)F 225764603 169210210 /nfs/dbraw/zinc/21/02/10/169210210.db2.gz LUYKBSSNEFAOBI-WHFBIAKZSA-N 1 0 169.146 0.913 40 0 ACABRO [NH3+]C[C@@H]1CCO[C@H]1C(F)(F)F 225764649 169210221 /nfs/dbraw/zinc/21/02/21/169210221.db2.gz LUYKBSSNEFAOBI-CRCLSJGQSA-N 1 0 169.146 0.913 40 0 ACABRO [NH3+]C[C@@H]1COc2cnccc21 24320096 169210257 /nfs/dbraw/zinc/21/02/57/169210257.db2.gz XNBCAYWMCFSGNW-ZCFIWIBFSA-N 1 0 150.181 0.516 40 0 in-vitro ACABRO [NH3+]C[C@@H]1C[C@@H]1[C@H]1CCCO1 242390184 169210503 /nfs/dbraw/zinc/21/05/03/169210503.db2.gz ACVLNHCGIPDVNU-BIIVOSGPSA-N 1 0 141.214 0.760 40 0 ACABRO [NH3+]C[C@@H]1C[C@H]1[C@H]1CCCO1 242390185 169210751 /nfs/dbraw/zinc/21/07/51/169210751.db2.gz ACVLNHCGIPDVNU-XLPZGREQSA-N 1 0 141.214 0.760 40 0 ACABRO [NH3+]C[C@@H]1C[C@H]2CC[C@@H]1O2 20135927 169210782 /nfs/dbraw/zinc/21/07/82/169210782.db2.gz HOGOLKHCHFSFKN-XVMARJQXSA-N 1 0 127.187 0.513 40 0 ACABRO [NH3+]C[C@@H]1Cc2ccccc2S1(=O)=O 20381005 169210885 /nfs/dbraw/zinc/21/08/85/169210885.db2.gz PSWWOKCPCJRTSF-QMMMGPOBSA-N 1 0 197.259 0.344 40 0 ACABRO [NH3+]C[C@@]1(O)CCc2ccc(F)cc21 19727341 169211164 /nfs/dbraw/zinc/21/11/64/169211164.db2.gz XVKDJDCBVTYRIC-JTQLQIEISA-N 1 0 181.210 0.918 40 0 ACABRO NC(=O)C[C@@H](C[NH3+])c1ccco1 62702201 169211219 /nfs/dbraw/zinc/21/12/19/169211219.db2.gz MGSFBCGLFBUSBC-LURJTMIESA-N 1 0 168.196 0.197 40 0 ACABRO [NH3+]C[C@@]1(O)CCc2c(F)cccc21 19727367 169211274 /nfs/dbraw/zinc/21/12/74/169211274.db2.gz NMFTXPLTTAEWPV-JTQLQIEISA-N 1 0 181.210 0.918 40 0 ACABRO [NH3+]C[C@@]12CC[C@@H](CC(=O)C1)O2 3851593 169211394 /nfs/dbraw/zinc/21/13/94/169211394.db2.gz FJYINJAFKNSPJK-JGVFFNPUSA-N 1 0 155.197 0.226 40 0 ACABRO [NH3+]C[C@H](CO)C1CCCC1 72210243 169211475 /nfs/dbraw/zinc/21/14/75/169211475.db2.gz ZATZEOUVAFBJPN-MRVPVSSYSA-N 1 0 143.230 0.744 40 0 ACABRO [NH3+]C[C@H](CCO)C(F)(F)F 72207358 169212002 /nfs/dbraw/zinc/21/20/02/169212002.db2.gz VPBOHZAOYRUECZ-BYPYZUCNSA-N 1 0 157.135 0.506 40 0 ACABRO [NH3+]C[C@H](CO)C1CCC1 215026917 169212070 /nfs/dbraw/zinc/21/20/70/169212070.db2.gz GRJHMWTZZXNXDB-SSDOTTSWSA-N 1 0 129.203 0.354 40 0 ACABRO N[C@@H](C[NH3+])c1ccc(F)cc1 35677131 169212260 /nfs/dbraw/zinc/21/22/60/169212260.db2.gz GWWSYDOECKBUGG-QMMMGPOBSA-N 1 0 154.188 0.784 40 0 ACABRO N[C@@H](C[NH3+])c1cccc(OCCO)c1 44470055 169212276 /nfs/dbraw/zinc/21/22/76/169212276.db2.gz ADAXLSAQUWXWEF-JTQLQIEISA-N 1 0 196.250 0.016 40 0 ACABRO N[C@@H](C[NH3+])c1ccc(F)c(F)c1 35677063 169212325 /nfs/dbraw/zinc/21/23/25/169212325.db2.gz CBUFUQQEXCJRAX-QMMMGPOBSA-N 1 0 172.178 0.923 40 0 ACABRO [NH3+]C[C@H](O)Cc1ccc(F)cc1 41168236 169212367 /nfs/dbraw/zinc/21/23/67/169212367.db2.gz SFMLKLIEYBJJSP-SECBINFHSA-N 1 0 169.199 0.688 40 0 ACABRO [NH3+]C[C@H](O)COCc1cccc(F)c1 95096234 169212394 /nfs/dbraw/zinc/21/23/94/169212394.db2.gz JBQXCLPHRBZOBR-JTQLQIEISA-N 1 0 199.225 0.662 40 0 ACABRO N[C@@H](C[NH3+])c1cccnc1 35677026 169212404 /nfs/dbraw/zinc/21/24/04/169212404.db2.gz CTKJUTDXTONKIW-ZETCQYMHSA-N 1 0 137.186 0.040 40 0 ACABRO N[C@@H](C[NH3+])c1cc(F)ccc1F 35676913 169212462 /nfs/dbraw/zinc/21/24/62/169212462.db2.gz UJFIHCHNJFKTJQ-QMMMGPOBSA-N 1 0 172.178 0.923 40 0 ACABRO N[C@@H](C[NH3+])c1ccccc1F 35677016 169212477 /nfs/dbraw/zinc/21/24/77/169212477.db2.gz PETLREGFPCLNGW-QMMMGPOBSA-N 1 0 154.188 0.784 40 0 ACABRO Nc1ccc([C@@H](N)C[NH3+])cc1 72199974 169212732 /nfs/dbraw/zinc/21/27/32/169212732.db2.gz PCQYGCWYPHVHED-QMMMGPOBSA-N 1 0 151.213 0.227 40 0 ACABRO N[C@@H](C[NH3+])c1cccs1 35677149 169212870 /nfs/dbraw/zinc/21/28/70/169212870.db2.gz SVDTXKRBEWNUBX-YFKPBYRVSA-N 1 0 142.227 0.707 40 0 ACABRO [NH3+]C[C@H](O)Cc1ccccc1F 41168227 169213096 /nfs/dbraw/zinc/21/30/96/169213096.db2.gz ALSSHGPROUAGSL-MRVPVSSYSA-N 1 0 169.199 0.688 40 0 ACABRO [NH3+]C[C@H](O)COC(F)(F)C(F)F 26895348 169213165 /nfs/dbraw/zinc/21/31/65/169213165.db2.gz GDHBMTIORXUGCR-VKHMYHEASA-N 1 0 191.124 0.181 40 0 ACABRO N[C@@H](C[NH3+])c1ccc(F)cc1F 35677115 169213203 /nfs/dbraw/zinc/21/32/03/169213203.db2.gz LBFMQXYRZXBIPM-QMMMGPOBSA-N 1 0 172.178 0.923 40 0 ACABRO N[C@@H](C[NH3+])c1cccc(F)c1 35677089 169213335 /nfs/dbraw/zinc/21/33/35/169213335.db2.gz BJBRECRPMUHDDE-QMMMGPOBSA-N 1 0 154.188 0.784 40 0 ACABRO [NH3+]C[C@H](O)COCc1ccc(F)cc1 84934628 169213396 /nfs/dbraw/zinc/21/33/96/169213396.db2.gz WBHMRJCMWQEIBK-JTQLQIEISA-N 1 0 199.225 0.662 40 0 ACABRO [NH3+]C[C@H](O)[C@H]1Cc2ccccc2O1 217548000 169213541 /nfs/dbraw/zinc/21/35/41/169213541.db2.gz ILCAFIWIUYIZRW-WCBMZHEXSA-N 1 0 179.219 0.310 40 0 ACABRO [NH3+]C[C@H](O)c1ccc2c(c1)OCC2 82871191 169213655 /nfs/dbraw/zinc/21/36/55/169213655.db2.gz VOMGFAOPQUGNTD-VIFPVBQESA-N 1 0 179.219 0.614 40 0 ACABRO [NH3+]C[C@H](O)c1cc(F)cc(F)c1 59700137 169213674 /nfs/dbraw/zinc/21/36/74/169213674.db2.gz FTNICMLRARLMGA-QMMMGPOBSA-N 1 0 173.162 0.957 40 0 ACABRO [NH3+]C[C@H](O)c1cccc2c1OCC2 82871186 169213842 /nfs/dbraw/zinc/21/38/42/169213842.db2.gz DAISWCUYYGBEDC-VIFPVBQESA-N 1 0 179.219 0.614 40 0 ACABRO [NH3+]C[C@H](O)[C@H]1COc2ccccc21 217548352 169213973 /nfs/dbraw/zinc/21/39/73/169213973.db2.gz CSQRMTNUWYLAQQ-IUCAKERBSA-N 1 0 179.219 0.482 40 0 ACABRO [NH3+]C[C@H](O)[C@@H]1Cc2ccccc2O1 217547830 169214071 /nfs/dbraw/zinc/21/40/71/169214071.db2.gz ILCAFIWIUYIZRW-WPRPVWTQSA-N 1 0 179.219 0.310 40 0 ACABRO [NH3+]C[C@H](O)[C@@H]1COc2ccccc21 217548188 169214261 /nfs/dbraw/zinc/21/42/61/169214261.db2.gz CSQRMTNUWYLAQQ-BDAKNGLRSA-N 1 0 179.219 0.482 40 0 ACABRO [NH3+]C[C@H](O)c1cccc2c1CCO2 82871196 169214338 /nfs/dbraw/zinc/21/43/38/169214338.db2.gz RWKKXUQCZCVVFK-VIFPVBQESA-N 1 0 179.219 0.614 40 0 ACABRO [NH3+]C[C@H](OCCO)c1ccccc1 59296765 169214340 /nfs/dbraw/zinc/21/43/40/169214340.db2.gz FGUNBAYYBGZTAN-JTQLQIEISA-N 1 0 181.235 0.695 40 0 ACABRO [NH3+]C[C@H](O)c1c[nH]c2ncccc12 82398374 169214388 /nfs/dbraw/zinc/21/43/88/169214388.db2.gz RXQWTAKBSIDNFG-QMMMGPOBSA-N 1 0 177.207 0.555 40 0 ACABRO [NH3+]C[C@H](O)c1cc(F)ccc1F 37115652 169214406 /nfs/dbraw/zinc/21/44/06/169214406.db2.gz UDCMGTBJSZKHID-QMMMGPOBSA-N 1 0 173.162 0.957 40 0 ACABRO [NH3+]C[C@H]1CC(Br)=NO1 34362473 169214634 /nfs/dbraw/zinc/21/46/34/169214634.db2.gz JLOLOZBWSBAUHW-GSVOUGTGSA-N 1 0 179.017 0.442 40 0 ACABRO [NH3+]C[C@H]1CCCCN1CCCO 44558608 169214678 /nfs/dbraw/zinc/21/46/78/169214678.db2.gz GPOLJBHPYQZGFN-SECBINFHSA-N 1 0 172.272 0.182 40 0 ACABRO [NH3+]C[C@H]1C(=O)NCc2ccccc21 90608721 169214736 /nfs/dbraw/zinc/21/47/36/169214736.db2.gz DCHKRQJIWCCBNV-SECBINFHSA-N 1 0 176.219 0.359 40 0 ACABRO [NH3+]C[C@H]1CC12CC2 82828781 169215000 /nfs/dbraw/zinc/21/50/00/169215000.db2.gz ZCVJMMXCYUHRKP-RXMQYKEDSA-N 1 0 97.161 0.745 40 0 ACABRO [NH3+]C[C@H]1CCC(=O)N(CC2CC2)C1 82635371 169215022 /nfs/dbraw/zinc/21/50/22/169215022.db2.gz IVBAMOVSLXBPBH-SECBINFHSA-N 1 0 182.267 0.594 40 0 ACABRO [NH3+]C[C@H]1CCCN(CC2CC2)C1=O 217539437 169215108 /nfs/dbraw/zinc/21/51/08/169215108.db2.gz YPYYHSKNKCRTNU-SECBINFHSA-N 1 0 182.267 0.594 40 0 ACABRO [NH3+]C[C@H]1CCCCn2cnnc21 96509924 169215109 /nfs/dbraw/zinc/21/51/09/169215109.db2.gz AQMKHHMBFZETQI-SSDOTTSWSA-N 1 0 166.228 0.504 40 0 ACABRO [NH3+]C[C@H]1CCCCC1=O 44249587 169215163 /nfs/dbraw/zinc/21/51/63/169215163.db2.gz XGJTVHAGMWPDKV-ZCFIWIBFSA-N 1 0 127.187 0.704 40 0 ACABRO [NH3+]C[C@H]1CCCCN1Cc1cc[nH]n1 96523622 169215215 /nfs/dbraw/zinc/21/52/15/169215215.db2.gz IMKAELZOMFBZOW-SNVBAGLBSA-N 1 0 194.282 0.723 40 0 ACABRO [NH3+]C[C@H]1CCCC2(C1)OCCO2 2047908 169215370 /nfs/dbraw/zinc/21/53/70/169215370.db2.gz LQCUYCCICRWMAO-QMMMGPOBSA-N 1 0 171.240 0.878 40 0 in-vitro ACABRO [NH3+]C[C@H]1CCCN(CC(F)F)C1=O 217539249 169215595 /nfs/dbraw/zinc/21/55/95/169215595.db2.gz LLIKWHJWFFMBFE-ZCFIWIBFSA-N 1 0 192.209 0.449 40 0 ACABRO [NH3+]C[C@H]1CCO[C@H]1C(F)(F)F 225764678 169215756 /nfs/dbraw/zinc/21/57/56/169215756.db2.gz LUYKBSSNEFAOBI-RFZPGFLSSA-N 1 0 169.146 0.913 40 0 ACABRO [NH3+]C[C@H]1CCN(CC2CC2)C(=O)C1 217539632 169215887 /nfs/dbraw/zinc/21/58/87/169215887.db2.gz SQZYQFIVNPWUQZ-VIFPVBQESA-N 1 0 182.267 0.594 40 0 ACABRO [NH3+]C[C@H]1CC[C@H](C(F)(F)F)N1 71372633 169215911 /nfs/dbraw/zinc/21/59/11/169215911.db2.gz ZZYQFRTWAYDKCV-RFZPGFLSSA-N 1 0 168.162 0.628 40 0 ACABRO [NH3+]C[C@H]1CCO[C@@H]1C(F)F 225755590 169215973 /nfs/dbraw/zinc/21/59/73/169215973.db2.gz COQNRXIMNMIAHU-UHNVWZDZSA-N 1 0 151.156 0.615 40 0 ACABRO [NH3+]C[C@H]1CCCN1c1ncccn1 53663247 169215994 /nfs/dbraw/zinc/21/59/94/169215994.db2.gz PPOCQBFEZOTMIT-MRVPVSSYSA-N 1 0 178.239 0.404 40 0 ACABRO [NH3+]C[C@H]1CCO[C@H]1C(F)F 225755638 169216110 /nfs/dbraw/zinc/21/61/10/169216110.db2.gz COQNRXIMNMIAHU-RFZPGFLSSA-N 1 0 151.156 0.615 40 0 ACABRO [NH3+]C[C@H]1CC[C@@H](C(F)(F)F)NC1 36855400 169216154 /nfs/dbraw/zinc/21/61/54/169216154.db2.gz VQZZQUIDFNQMKB-RITPCOANSA-N 1 0 182.189 0.876 40 0 ACABRO [NH3+]C[C@H]1CC[C@H](C(F)(F)F)NC1 36855399 169216347 /nfs/dbraw/zinc/21/63/47/169216347.db2.gz VQZZQUIDFNQMKB-PHDIDXHHSA-N 1 0 182.189 0.876 40 0 ACABRO [NH3+]C[C@H]1CCCn2cnnc21 96509913 169216374 /nfs/dbraw/zinc/21/63/74/169216374.db2.gz HOVCFOHYQRXGQV-ZCFIWIBFSA-N 1 0 152.201 0.114 40 0 ACABRO [NH3+]C[C@H]1CCO[C@@H]1C(F)(F)F 225764633 169216418 /nfs/dbraw/zinc/21/64/18/169216418.db2.gz LUYKBSSNEFAOBI-UHNVWZDZSA-N 1 0 169.146 0.913 40 0 ACABRO [NH3+]Cc1c(F)cncc1F 95631137 169218358 /nfs/dbraw/zinc/21/83/58/169218358.db2.gz FEDGPLHAUHSNPW-UHFFFAOYSA-N 1 0 144.124 0.819 40 0 ACABRO [NH3+]Cc1cc(C2CC2)ncn1 82408589 169218551 /nfs/dbraw/zinc/21/85/51/169218551.db2.gz STDRBRFINPFIMP-UHFFFAOYSA-N 1 0 149.197 0.813 40 0 ACABRO [NH3+]Cc1c2c(c[nH]c1=O)CCCC2 72226579 169218726 /nfs/dbraw/zinc/21/87/26/169218726.db2.gz OGGNBWLVGNHQOJ-UHFFFAOYSA-N 1 0 178.235 0.712 40 0 ACABRO [NH3+]Cc1cc(C(F)(F)F)ncn1 95642168 169218992 /nfs/dbraw/zinc/21/89/92/169218992.db2.gz VAIOWXTWXJZSDQ-UHFFFAOYSA-N 1 0 177.129 0.954 40 0 ACABRO [NH3+]Cc1cc(CO)ccn1 20446517 169219028 /nfs/dbraw/zinc/21/90/28/169219028.db2.gz OUGIEPITFNPGEJ-UHFFFAOYSA-N 1 0 138.170 0.033 40 0 ACABRO [NH3+]Cc1cc(C=O)ccn1 21984974 169219057 /nfs/dbraw/zinc/21/90/57/169219057.db2.gz CAULDPBWXTZGNI-UHFFFAOYSA-N 1 0 136.154 0.353 40 0 ACABRO [NH3+]Cc1cc(C(F)(F)F)c(=O)[nH]n1 257198239 169219085 /nfs/dbraw/zinc/21/90/85/169219085.db2.gz WWYBHBYZIHBNNE-UHFFFAOYSA-N 1 0 193.128 0.247 40 0 ACABRO [NH3+]Cc1c[nH]nc1C1CC1 44249775 169219337 /nfs/dbraw/zinc/21/93/37/169219337.db2.gz FNTLBGBKWUINRX-UHFFFAOYSA-N 1 0 137.186 0.746 40 0 ACABRO [NH3+]Cc1c2c(c[nH]c1=O)CCC2 72226576 169219592 /nfs/dbraw/zinc/21/95/92/169219592.db2.gz KAECTCQIWFTONB-UHFFFAOYSA-N 1 0 164.208 0.322 40 0 ACABRO [NH3+]Cc1cc(F)cc2c1NC(=O)C2 62200881 169220168 /nfs/dbraw/zinc/22/01/68/169220168.db2.gz QOYWFKYWHLLFKH-UHFFFAOYSA-N 1 0 180.182 0.779 40 0 ACABRO [NH3+]Cc1cc(F)ncc1F 211794618 169220370 /nfs/dbraw/zinc/22/03/70/169220370.db2.gz XGCVRMXMQPLFGN-UHFFFAOYSA-N 1 0 144.124 0.819 40 0 ACABRO [NH3+]Cc1cc2c(o1)CCNC2=O 217472203 169220563 /nfs/dbraw/zinc/22/05/63/169220563.db2.gz FKBXXEYIXSVPBY-UHFFFAOYSA-N 1 0 166.180 0.024 40 0 ACABRO Nc1ccc(F)cc1C[NH3+] 39118535 169220655 /nfs/dbraw/zinc/22/06/55/169220655.db2.gz YXHQROMOUZVGCF-UHFFFAOYSA-N 1 0 140.161 0.867 40 0 ACABRO [NH3+]Cc1cc(O)cc(F)c1 84426188 169221258 /nfs/dbraw/zinc/22/12/58/169221258.db2.gz AFFFKKLRUDIUNT-UHFFFAOYSA-N 1 0 141.145 0.990 40 0 ACABRO [NH3+]Cc1ccc(=O)[nH]c1C1CC1 225738374 169221832 /nfs/dbraw/zinc/22/18/32/169221832.db2.gz FJYSMZHQIVZWKW-UHFFFAOYSA-N 1 0 164.208 0.711 40 0 ACABRO [NH3+]Cc1ccc(C2CC2)[nH]c1=O 43404278 169222307 /nfs/dbraw/zinc/22/23/07/169222307.db2.gz LCKDZRNFWXNCGG-UHFFFAOYSA-N 1 0 164.208 0.711 40 0 ACABRO [NH3+]Cc1cc2cncnc2[nH]1 82408739 169222510 /nfs/dbraw/zinc/22/25/10/169222510.db2.gz XHZDJIJXWGKZFI-UHFFFAOYSA-N 1 0 148.169 0.417 40 0 ACABRO [NH3+]Cc1ccc(=O)[nH]c1C(F)(F)F 225738440 169222625 /nfs/dbraw/zinc/22/26/25/169222625.db2.gz OISBSSKVJKVRGB-UHFFFAOYSA-N 1 0 192.140 0.852 40 0 ACABRO [NH3+]Cc1cc2cccn2cn1 30678255 169222838 /nfs/dbraw/zinc/22/28/38/169222838.db2.gz HAEQYIRHGHLPTI-UHFFFAOYSA-N 1 0 147.181 0.793 40 0 ACABRO [NH3+]Cc1ccc(=S)[nH]c1 72225669 169223117 /nfs/dbraw/zinc/22/31/17/169223117.db2.gz HPRCKUGDFYGXJN-UHFFFAOYSA-N 1 0 140.211 0.829 40 0 ACABRO [NH3+]Cc1ccc([C@H]2CNC(=O)C2)cc1 82883186 169223158 /nfs/dbraw/zinc/22/31/58/169223158.db2.gz XTWCAPGGKKRMHU-SNVBAGLBSA-N 1 0 190.246 0.749 40 0 ACABRO [NH3+]Cc1ccc(NCCO)cc1 11757259 169223240 /nfs/dbraw/zinc/22/32/40/169223240.db2.gz AOXSTRNXJOHUPZ-UHFFFAOYSA-N 1 0 166.224 0.550 40 0 ACABRO Nc1n[nH]c2ccc(C[NH3+])cc12 35570191 169223279 /nfs/dbraw/zinc/22/32/79/169223279.db2.gz KVMMHNZNFNONKD-UHFFFAOYSA-N 1 0 162.196 0.604 40 0 in-vitro ACABRO [NH3+]Cc1ccc([C@@H]2CNC(=O)C2)cc1 82883189 169223470 /nfs/dbraw/zinc/22/34/70/169223470.db2.gz XTWCAPGGKKRMHU-JTQLQIEISA-N 1 0 190.246 0.749 40 0 ACABRO [NH3+]Cc1ccc2c(=O)[nH]ccc2c1 95628730 169223493 /nfs/dbraw/zinc/22/34/93/169223493.db2.gz AVBSLSNMHQUKPP-UHFFFAOYSA-N 1 0 174.203 0.987 40 0 ACABRO Nc1ccc(C[NH3+])cc1F 50423045 169223613 /nfs/dbraw/zinc/22/36/13/169223613.db2.gz YSXWSLITLDXLCG-UHFFFAOYSA-N 1 0 140.161 0.867 40 0 ACABRO Nc1cc(C[NH3+])ccc1O 8251255 169223701 /nfs/dbraw/zinc/22/37/01/169223701.db2.gz UELKFKHSJHAFIP-UHFFFAOYSA-N 1 0 138.170 0.433 40 0 ACABRO [NH3+]Cc1ccc(N2CCC2)nc1 70453871 169223745 /nfs/dbraw/zinc/22/37/45/169223745.db2.gz PLOCMXFUBGUWLR-UHFFFAOYSA-N 1 0 163.224 0.750 40 0 ACABRO [NH3+]Cc1ccc(OC2COC2)nc1 96526634 169223850 /nfs/dbraw/zinc/22/38/50/169223850.db2.gz LTEXNEWSNXTVTH-UHFFFAOYSA-N 1 0 180.207 0.318 40 0 ACABRO [NH3+]Cc1cccc(CCO)c1 95093072 169224287 /nfs/dbraw/zinc/22/42/87/169224287.db2.gz CSSOUAZPKJJPNE-UHFFFAOYSA-N 1 0 151.209 0.680 40 0 ACABRO [NH3+]Cc1cccc2nccn12 82408862 169224426 /nfs/dbraw/zinc/22/44/26/169224426.db2.gz UZQKOHKNWONJDB-UHFFFAOYSA-N 1 0 147.181 0.793 40 0 ACABRO [NH3+]Cc1cccc2c(=O)[nH]ccc12 95628729 169224543 /nfs/dbraw/zinc/22/45/43/169224543.db2.gz DNRYYCGSWGUEKY-UHFFFAOYSA-N 1 0 174.203 0.987 40 0 ACABRO [NH3+]Cc1ccccc1OC1COC1 76603057 169224563 /nfs/dbraw/zinc/22/45/63/169224563.db2.gz NAUGCIPAKJIJSQ-UHFFFAOYSA-N 1 0 179.219 0.923 40 0 ACABRO [NH3+]Cc1cccc2cc[nH]c(=O)c12 95628731 169224608 /nfs/dbraw/zinc/22/46/08/169224608.db2.gz QTEJHAOGIKSYQF-UHFFFAOYSA-N 1 0 174.203 0.987 40 0 ACABRO [NH3+]Cc1cn(-c2ccncc2)nn1 64503714 169225132 /nfs/dbraw/zinc/22/51/32/169225132.db2.gz WOLBYFCROKOTCH-UHFFFAOYSA-N 1 0 175.195 0.121 40 0 ACABRO Nc1sccc1C[NH3+] 44248871 169225363 /nfs/dbraw/zinc/22/53/63/169225363.db2.gz KGTUZGCZDTVJKL-UHFFFAOYSA-N 1 0 128.200 0.789 40 0 ACABRO [NH3+]Cc1ccn(CC2CCOCC2)n1 70630970 169225493 /nfs/dbraw/zinc/22/54/93/169225493.db2.gz UIEOAFJKFGJGTQ-UHFFFAOYSA-N 1 0 195.266 0.768 40 0 ACABRO [NH3+]Cc1ccn(CC2CC2)n1 96524113 169225509 /nfs/dbraw/zinc/22/55/09/169225509.db2.gz UENPKJRPAQNHNB-UHFFFAOYSA-N 1 0 151.213 0.752 40 0 ACABRO [NH3+]Cc1cn2cccc2cn1 84253724 169225593 /nfs/dbraw/zinc/22/55/93/169225593.db2.gz LNSFVMPWCUBUBF-UHFFFAOYSA-N 1 0 147.181 0.793 40 0 ACABRO [NH3+]Cc1cn(CC2CC2)ccc1=O 96510544 169225619 /nfs/dbraw/zinc/22/56/19/169225619.db2.gz WZWVEXWJIYSNCU-UHFFFAOYSA-N 1 0 178.235 0.717 40 0 ACABRO [NH3+]Cc1cn(C2CCCC2)nn1 50224574 169225682 /nfs/dbraw/zinc/22/56/82/169225682.db2.gz RUDYYWFEZLXSHJ-UHFFFAOYSA-N 1 0 166.228 0.852 40 0 ACABRO [NH3+]Cc1ccn2c1CCC2 24405725 169225793 /nfs/dbraw/zinc/22/57/93/169225793.db2.gz KMXAMVSUGXWMCU-UHFFFAOYSA-N 1 0 136.198 0.893 40 0 ACABRO [NH3+]Cc1cccn2ccnc12 36243339 169225858 /nfs/dbraw/zinc/22/58/58/169225858.db2.gz LJBHHZIHWRUOOE-UHFFFAOYSA-N 1 0 147.181 0.793 40 0 ACABRO [NH3+]Cc1ccnc(=S)[nH]1 72206917 169225924 /nfs/dbraw/zinc/22/59/24/169225924.db2.gz IFXBHQDZIWUMCU-UHFFFAOYSA-N 1 0 141.199 0.598 40 0 ACABRO [NH3+]Cc1ccn2nccc2n1 118233373 169225964 /nfs/dbraw/zinc/22/59/64/169225964.db2.gz AHXNAGGDXDKASM-UHFFFAOYSA-N 1 0 148.169 0.188 40 0 ACABRO [NH3+]Cc1cn(C2CC2)ccc1=O 96529579 169226001 /nfs/dbraw/zinc/22/60/01/169226001.db2.gz LLEQXRGYXYXTAG-UHFFFAOYSA-N 1 0 164.208 0.642 40 0 ACABRO [NH3+]Cc1cccnc1OC1COC1 96526632 169226151 /nfs/dbraw/zinc/22/61/51/169226151.db2.gz LBGHJFWNLGVBQB-UHFFFAOYSA-N 1 0 180.207 0.318 40 0 ACABRO [NH3+]Cc1ccnc(N2CCCC2)n1 54791117 169226157 /nfs/dbraw/zinc/22/61/57/169226157.db2.gz DMZOQRUBOAQWEH-UHFFFAOYSA-N 1 0 178.239 0.536 40 0 in-vitro ACABRO [NH3+]Cc1ccn2ccnc2n1 82408741 169226170 /nfs/dbraw/zinc/22/61/70/169226170.db2.gz ITUBVKIMZWTYRU-UHFFFAOYSA-N 1 0 148.169 0.188 40 0 ACABRO [NH3+]Cc1ccnc2n[nH]cc12 80441177 169226217 /nfs/dbraw/zinc/22/62/17/169226217.db2.gz IMNWWRIQIGMVNM-UHFFFAOYSA-N 1 0 148.169 0.417 40 0 in-vitro ACABRO [NH3+]Cc1cccn(CC2CC2)c1=O 85347537 169226372 /nfs/dbraw/zinc/22/63/72/169226372.db2.gz AFOIWRBDNSPFLN-UHFFFAOYSA-N 1 0 178.235 0.717 40 0 ACABRO [NH3+]Cc1cn(-c2cccnc2)cn1 95094120 169226386 /nfs/dbraw/zinc/22/63/86/169226386.db2.gz FSVPMVAWLFBBOG-UHFFFAOYSA-N 1 0 174.207 0.726 40 0 ACABRO [NH3+]Cc1ccnn1C(F)F 72338354 169226390 /nfs/dbraw/zinc/22/63/90/169226390.db2.gz DVGFWZMXIQYARU-UHFFFAOYSA-N 1 0 147.128 0.737 40 0 ACABRO [NH3+]Cc1cnc2ccc(F)cn12 82855973 169226662 /nfs/dbraw/zinc/22/66/62/169226662.db2.gz YHSLWZUZCOKIKQ-UHFFFAOYSA-N 1 0 165.171 0.932 40 0 ACABRO [NH3+]Cc1cnnn1-c1ccccc1 62263526 169226671 /nfs/dbraw/zinc/22/66/71/169226671.db2.gz GKZAYLJZSNPSNH-UHFFFAOYSA-N 1 0 174.207 0.726 40 0 ACABRO [NH3+]Cc1cncn1Cc1cccnc1 76633059 169226700 /nfs/dbraw/zinc/22/67/00/169226700.db2.gz YECGLEUAPFDSSW-UHFFFAOYSA-N 1 0 188.234 0.785 40 0 ACABRO [NH3+]Cc1cnnn1Cc1ccccc1 62283476 169226731 /nfs/dbraw/zinc/22/67/31/169226731.db2.gz BZDBKYYOSWIVFS-UHFFFAOYSA-N 1 0 188.234 0.785 40 0 ACABRO [NH3+]Cc1cncc(C(F)(F)F)n1 95761739 169226802 /nfs/dbraw/zinc/22/68/02/169226802.db2.gz WWNQLVYXFJJCEQ-UHFFFAOYSA-N 1 0 177.129 0.954 40 0 ACABRO [NH3+]Cc1cncn1C[C@H]1CCCO1 76605678 169226868 /nfs/dbraw/zinc/22/68/68/169226868.db2.gz GOSBZYGCZKRDAY-SECBINFHSA-N 1 0 181.239 0.521 40 0 ACABRO [NH3+]Cc1cncn1C[C@@H]1CCCO1 76605672 169227001 /nfs/dbraw/zinc/22/70/01/169227001.db2.gz GOSBZYGCZKRDAY-VIFPVBQESA-N 1 0 181.239 0.521 40 0 ACABRO [NH3+]Cc1cnc2c(c1)CC(=O)N2 82404620 169227057 /nfs/dbraw/zinc/22/70/57/169227057.db2.gz NSYRZILWUUEWOY-UHFFFAOYSA-N 1 0 163.180 0.035 40 0 ACABRO [NH3+]Cc1cnnn1-c1ccc(F)cc1 62238716 169227115 /nfs/dbraw/zinc/22/71/15/169227115.db2.gz NAAQWVQYHAOPNH-UHFFFAOYSA-N 1 0 192.197 0.865 40 0 ACABRO [NH3+]Cc1cncc(C=O)c1 21984991 169227182 /nfs/dbraw/zinc/22/71/82/169227182.db2.gz HFHRKGCJIAAECL-UHFFFAOYSA-N 1 0 136.154 0.353 40 0 ACABRO [NH3+]Cc1cnn(-c2ccccc2F)n1 89262237 169227475 /nfs/dbraw/zinc/22/74/75/169227475.db2.gz DMUWKMTXMKMASY-UHFFFAOYSA-N 1 0 192.197 0.865 40 0 ACABRO [NH3+]Cc1cncn1Cc1ccncc1 76633055 169227491 /nfs/dbraw/zinc/22/74/91/169227491.db2.gz BBRTTYIQYYETLP-UHFFFAOYSA-N 1 0 188.234 0.785 40 0 ACABRO [NH3+]Cc1cncnc1C(F)(F)F 82398560 169227620 /nfs/dbraw/zinc/22/76/20/169227620.db2.gz SWCUZBYESAPCDH-UHFFFAOYSA-N 1 0 177.129 0.954 40 0 in-vitro ACABRO [NH3+]Cc1cnnn1-c1ccccc1F 62237565 169227705 /nfs/dbraw/zinc/22/77/05/169227705.db2.gz KCPFJHUXUYCHIN-UHFFFAOYSA-N 1 0 192.197 0.865 40 0 ACABRO [NH3+]Cc1cnc(C2CC2)nc1 54855307 169227708 /nfs/dbraw/zinc/22/77/08/169227708.db2.gz MBAQPICCPSFZRR-UHFFFAOYSA-N 1 0 149.197 0.813 40 0 ACABRO [NH3+]Cc1cnc2ccnn2c1 82617847 169227728 /nfs/dbraw/zinc/22/77/28/169227728.db2.gz ZKSDCLIYOIEAQE-UHFFFAOYSA-N 1 0 148.169 0.188 40 0 ACABRO [NH3+]Cc1cnc(C(F)(F)F)cn1 74307799 169227907 /nfs/dbraw/zinc/22/79/07/169227907.db2.gz SUJLKGZRLQHKSD-UHFFFAOYSA-N 1 0 177.129 0.954 40 0 ACABRO [NH3+]Cc1cnn(C(F)F)c1 72226557 169227941 /nfs/dbraw/zinc/22/79/41/169227941.db2.gz ZCNVZHJYOLUBJF-UHFFFAOYSA-N 1 0 147.128 0.737 40 0 ACABRO [NH3+]Cc1cnn2c1CCC2 24405830 169227963 /nfs/dbraw/zinc/22/79/63/169227963.db2.gz YBQHCOCESJJECE-UHFFFAOYSA-N 1 0 137.186 0.288 40 0 ACABRO Nc1ccc(Cl)c(C[NH3+])n1 47844167 169229122 /nfs/dbraw/zinc/22/91/22/169229122.db2.gz CMWCAYSYSPTLGG-UHFFFAOYSA-N 1 0 157.604 0.776 40 0 in-vitro ACABRO [NH3+]Cc1nc2cnccc2c(=O)[nH]1 96515747 169229482 /nfs/dbraw/zinc/22/94/82/169229482.db2.gz CVUDFVMSRATJBP-UHFFFAOYSA-N 1 0 176.179 0.189 40 0 ACABRO [NH3+]Cc1nc(-c2ccccc2O)n[nH]1 72236504 169229564 /nfs/dbraw/zinc/22/95/64/169229564.db2.gz KVNCLRMERUNIRZ-UHFFFAOYSA-N 1 0 190.206 0.636 40 0 ACABRO [NH3+]Cc1[nH]ccc2ncnc1-2 82408763 169230184 /nfs/dbraw/zinc/23/01/84/169230184.db2.gz IYGXXYYSZHEPGI-UHFFFAOYSA-N 1 0 148.169 0.417 40 0 ACABRO [NH3+]Cc1ncc2cccn2n1 82408752 169230285 /nfs/dbraw/zinc/23/02/85/169230285.db2.gz ZIHSDZPSBAMKFE-UHFFFAOYSA-N 1 0 148.169 0.188 40 0 ACABRO [NH3+]Cc1nccn2ccnc12 84253086 169230375 /nfs/dbraw/zinc/23/03/75/169230375.db2.gz IUNJSVZHXCHQSG-UHFFFAOYSA-N 1 0 148.169 0.188 40 0 ACABRO [NH3+]Cc1ncc2occc2n1 82408690 169230477 /nfs/dbraw/zinc/23/04/77/169230477.db2.gz YIXJFGGXVLCENQ-UHFFFAOYSA-N 1 0 149.153 0.682 40 0 ACABRO [NH3+]Cc1ncc2ccoc2n1 82408691 169230505 /nfs/dbraw/zinc/23/05/05/169230505.db2.gz YHJIVTOLJBHGCN-UHFFFAOYSA-N 1 0 149.153 0.682 40 0 ACABRO [NH3+]Cc1nccc2ncoc12 82408680 169230570 /nfs/dbraw/zinc/23/05/70/169230570.db2.gz BYEQKMSQWRNKFG-UHFFFAOYSA-N 1 0 149.153 0.682 40 0 ACABRO [NH3+]Cc1nccn2cncc12 89195412 169230641 /nfs/dbraw/zinc/23/06/41/169230641.db2.gz BFPRGNHGKKEEKB-UHFFFAOYSA-N 1 0 148.169 0.188 40 0 ACABRO [NH3+]Cc1ncccc1C=O 95079079 169230780 /nfs/dbraw/zinc/23/07/80/169230780.db2.gz OHXBJEGARIYNDB-UHFFFAOYSA-N 1 0 136.154 0.353 40 0 ACABRO [NH3+]Cc1nccc(F)n1 95917705 169231059 /nfs/dbraw/zinc/23/10/59/169231059.db2.gz GLWOTXOLNIJCAP-UHFFFAOYSA-N 1 0 127.122 0.074 40 0 ACABRO [NH3+]Cc1ncc(C(F)F)cn1 138602901 169231123 /nfs/dbraw/zinc/23/11/23/169231123.db2.gz XLHYINTTXHXGHC-UHFFFAOYSA-N 1 0 159.139 0.873 40 0 ACABRO [NH3+]Cc1ncc2ncoc2n1 84252321 169231223 /nfs/dbraw/zinc/23/12/23/169231223.db2.gz GRJPQYHTVHZOMA-UHFFFAOYSA-N 1 0 150.141 0.077 40 0 ACABRO [NH3+]Cc1ncccc1CO 14984852 169231297 /nfs/dbraw/zinc/23/12/97/169231297.db2.gz VHJRBWKKDIFLHQ-UHFFFAOYSA-N 1 0 138.170 0.033 40 0 ACABRO [NH3+]Cc1nccn2cccc12 82408878 169231753 /nfs/dbraw/zinc/23/17/53/169231753.db2.gz NVIZLMSWTRPAHX-UHFFFAOYSA-N 1 0 147.181 0.793 40 0 ACABRO [NH3+]Cc1nccc(N2CCCC2)n1 95757361 169231762 /nfs/dbraw/zinc/23/17/62/169231762.db2.gz YKNGOCJDSUJTHS-UHFFFAOYSA-N 1 0 178.239 0.536 40 0 ACABRO [NH3+]Cc1nccc2ocnc12 82408681 169231939 /nfs/dbraw/zinc/23/19/39/169231939.db2.gz KNJRGWKQASGGSR-UHFFFAOYSA-N 1 0 149.153 0.682 40 0 ACABRO [NH3+]Cc1nnc2c(F)cccn12 88189325 169232248 /nfs/dbraw/zinc/23/22/48/169232248.db2.gz LDCODYCQIKSCIR-UHFFFAOYSA-N 1 0 166.159 0.327 40 0 ACABRO [NH3+]Cn1nnc2ccccc21 3164543 169232476 /nfs/dbraw/zinc/23/24/76/169232476.db2.gz HYZHPAXFOXQGMV-UHFFFAOYSA-N 1 0 148.169 0.348 40 0 ACABRO [NH3+]Cc1nncn1Cc1ccccc1 82530135 169232493 /nfs/dbraw/zinc/23/24/93/169232493.db2.gz VPQZDTFKHTXSQV-UHFFFAOYSA-N 1 0 188.234 0.785 40 0 ACABRO [NH3+]Cc1nncn1-c1ccccc1F 82389018 169232594 /nfs/dbraw/zinc/23/25/94/169232594.db2.gz UNEKLCKQXDTWPF-UHFFFAOYSA-N 1 0 192.197 0.865 40 0 ACABRO [NH3+]Cc1nncn1C1CCCC1 54526452 169233078 /nfs/dbraw/zinc/23/30/78/169233078.db2.gz RPVDDSILTWOBOK-UHFFFAOYSA-N 1 0 166.228 0.852 40 0 ACABRO [NH3+]Cc1noc2ncccc12 24781329 169233152 /nfs/dbraw/zinc/23/31/52/169233152.db2.gz HRLYWEQBASMTOD-UHFFFAOYSA-N 1 0 149.153 0.682 40 0 ACABRO [NH3+]Cc1nncn1-c1ccc(F)cc1 56894968 169233171 /nfs/dbraw/zinc/23/31/71/169233171.db2.gz DSJNRJKSUUSYAL-UHFFFAOYSA-N 1 0 192.197 0.865 40 0 ACABRO [NH3+]Cc1nncn1-c1cccc(F)c1 20440556 169233270 /nfs/dbraw/zinc/23/32/70/169233270.db2.gz MQGLWJHXCORSOD-UHFFFAOYSA-N 1 0 192.197 0.865 40 0 ACABRO NN1CC[NH+](C2CCC2)CC1 39113477 169234172 /nfs/dbraw/zinc/23/41/72/169234172.db2.gz MMFSEQBRBIYYJY-UHFFFAOYSA-N 1 0 155.245 0.030 40 0 ACABRO NNC1=[NH+]CCCCC1 33685532 169236949 /nfs/dbraw/zinc/23/69/49/169236949.db2.gz ZCFIBBHEABFENN-UHFFFAOYSA-N 1 0 127.191 0.422 40 0 ACABRO NNc1ccc(-n2cccc2)n[nH+]1 27716412 169237568 /nfs/dbraw/zinc/23/75/68/169237568.db2.gz HYSIVXUVNJGOSZ-UHFFFAOYSA-N 1 0 175.195 0.553 40 0 ACABRO NNc1ccc(C(=O)NC2CC2)c[nH+]1 37737489 169237943 /nfs/dbraw/zinc/23/79/43/169237943.db2.gz GHDDDRYMBDGFFA-UHFFFAOYSA-N 1 0 192.222 0.259 40 0 ACABRO NNc1cc2c(n[nH+]1)CCC2 54931354 169237953 /nfs/dbraw/zinc/23/79/53/169237953.db2.gz MRSQCNBNPQGLSF-UHFFFAOYSA-N 1 0 150.185 0.251 40 0 in-vitro ACABRO NNc1cc2c(n[nH+]1)CCCC2 39249968 169238040 /nfs/dbraw/zinc/23/80/40/169238040.db2.gz JFEJZSWBZJSUDE-UHFFFAOYSA-N 1 0 164.212 0.641 40 0 ACABRO NNc1cccc2c1CC[C@H]([NH3+])C2 4692110 169238164 /nfs/dbraw/zinc/23/81/64/169238164.db2.gz CJINPBDLXLQSLO-QMMMGPOBSA-N 1 0 177.251 0.788 40 0 ACABRO NNc1cnc2c(c1)C[NH2+]CC2 104565771 169238203 /nfs/dbraw/zinc/23/82/03/169238203.db2.gz AKKLZDHOZBNTMC-UHFFFAOYSA-N 1 0 164.212 0.013 40 0 ACABRO NNc1ccc2c([nH+]1)NCCC2 104570158 169238267 /nfs/dbraw/zinc/23/82/67/169238267.db2.gz UHIZSUVGALREFT-UHFFFAOYSA-N 1 0 164.212 0.725 40 0 ACABRO NNc1ccc2c([nH+]1)CCC2 96125930 169238336 /nfs/dbraw/zinc/23/83/36/169238336.db2.gz QBZCQRIFUFMUJV-UHFFFAOYSA-N 1 0 149.197 0.856 40 0 ACABRO NNc1cccc2c1CC[C@@H]([NH3+])C2 1571117 169238680 /nfs/dbraw/zinc/23/86/80/169238680.db2.gz CJINPBDLXLQSLO-MRVPVSSYSA-N 1 0 177.251 0.788 40 0 ACABRO NNc1[nH+]cccc1O 72230691 169239485 /nfs/dbraw/zinc/23/94/85/169239485.db2.gz NODRTPXWVJKXHU-UHFFFAOYSA-N 1 0 125.131 0.073 40 0 ACABRO NNc1[nH+]ccc(F)c1F 96171577 169239808 /nfs/dbraw/zinc/23/98/08/169239808.db2.gz GUGYEAKMIFNDPW-UHFFFAOYSA-N 1 0 145.112 0.645 40 0 ACABRO NOCC[NH+]1CCCCC1 19785828 169240221 /nfs/dbraw/zinc/24/02/21/169240221.db2.gz YOUVHXQKCSEVSP-UHFFFAOYSA-N 1 0 144.218 0.363 40 0 ACABRO NNc1[nH+]ccc2cnccc12 62710267 169240231 /nfs/dbraw/zinc/24/02/31/169240231.db2.gz NMAPPLIAWYPVRB-UHFFFAOYSA-N 1 0 160.180 0.915 40 0 ACABRO [NH3+][C@@H](CO)Cc1ccc(F)c(F)c1 44463886 169244087 /nfs/dbraw/zinc/24/40/87/169244087.db2.gz YUNLBHHBYROMLM-SSDOTTSWSA-N 1 0 187.189 0.827 40 0 ACABRO [NH3+][C@@H](CCO)c1ccc(O)cc1 44197992 169244159 /nfs/dbraw/zinc/24/41/59/169244159.db2.gz MRJGNRBTXLWPQQ-VIFPVBQESA-N 1 0 167.208 0.774 40 0 ACABRO [NH3+][C@@H](CO)CCOc1ccccc1 70884647 169244740 /nfs/dbraw/zinc/24/47/40/169244740.db2.gz IFARCTHCJDXCSH-SECBINFHSA-N 1 0 181.235 0.775 40 0 ACABRO [NH3+][C@@H](CCO)c1cccnc1 26895734 169245020 /nfs/dbraw/zinc/24/50/20/169245020.db2.gz MHDKZNTVSJLQHY-QMMMGPOBSA-N 1 0 152.197 0.464 40 0 ACABRO [NH3+][C@@H](CCO)c1ccoc1 26895730 169245143 /nfs/dbraw/zinc/24/51/43/169245143.db2.gz IGZRLZWXPXGSRR-ZETCQYMHSA-N 1 0 141.170 0.662 40 0 ACABRO [NH3+][C@@H](CO)c1ccsc1 38124651 169246019 /nfs/dbraw/zinc/24/60/19/169246019.db2.gz PVPSCUVKCZTFAO-LURJTMIESA-N 1 0 143.211 0.740 40 0 in-vitro ACABRO [NH3+][C@@H](Cc1ccccc1)[C@@H](O)CF 34091697 169247492 /nfs/dbraw/zinc/24/74/92/169247492.db2.gz JUINQVUTGQDCGQ-UWVGGRQHSA-N 1 0 183.226 0.887 40 0 ACABRO [NH3+][C@@H](Cn1nccn1)c1ccccc1 169726492 169247657 /nfs/dbraw/zinc/24/76/57/169247657.db2.gz CGCWCRNBCRTHOY-JTQLQIEISA-N 1 0 188.234 0.978 40 0 ACABRO [NH3+][C@@H](Cn1ccnn1)c1ccccc1 169726494 169248208 /nfs/dbraw/zinc/24/82/08/169248208.db2.gz ACIVEGORDBILCW-JTQLQIEISA-N 1 0 188.234 0.978 40 0 ACABRO [NH3+][C@@H](Cc1ccccc1)[C@H](O)CF 34091695 169248464 /nfs/dbraw/zinc/24/84/64/169248464.db2.gz JUINQVUTGQDCGQ-VHSXEESVSA-N 1 0 183.226 0.887 40 0 ACABRO [NH3+][C@@H]1C(=O)NCCc2ccccc21 21982470 169249973 /nfs/dbraw/zinc/24/99/73/169249973.db2.gz QWJOGPWJTLUXTM-VIFPVBQESA-N 1 0 176.219 0.359 40 0 ACABRO [NH3+][C@@H]1CCCC2=C1CCC(=O)N2 217726886 169250529 /nfs/dbraw/zinc/25/05/29/169250529.db2.gz VPMQGLRJDGGRML-SSDOTTSWSA-N 1 0 166.224 0.662 40 0 ACABRO [NH3+][C@@H]1CCC(=O)N[C@H]1[C@H]1CC=CCC1 72398140 169250703 /nfs/dbraw/zinc/25/07/03/169250703.db2.gz WKBHYUFVNICKHH-NGZCFLSTSA-N 1 0 194.278 0.949 40 0 ACABRO [NH3+][C@@H]1CCC12COC2 95831343 169250832 /nfs/dbraw/zinc/25/08/32/169250832.db2.gz XRGAQQLNEBFEIS-RXMQYKEDSA-N 1 0 113.160 0.124 40 0 ACABRO [NH3+][C@@H]1C2C[C@@H]3C[C@H](C2)CC1(O)C3 35087329 169250906 /nfs/dbraw/zinc/25/09/06/169250906.db2.gz PRJMANGDYDEYMM-IUPLNGJJSA-N 1 0 167.252 0.885 40 0 ACABRO [NH3+][C@@H]1CCC(=O)N[C@H]1[C@@H]1CC=CCC1 72398139 169251078 /nfs/dbraw/zinc/25/10/78/169251078.db2.gz WKBHYUFVNICKHH-KKZNHRDASA-N 1 0 194.278 0.949 40 0 ACABRO [NH3+][C@@H]1CCC12CCOCC2 95835800 169251180 /nfs/dbraw/zinc/25/11/80/169251180.db2.gz DJZUXFDAFKPNFI-SSDOTTSWSA-N 1 0 141.214 0.904 40 0 ACABRO [NH3+][C@@H]1CCCCN1 19321059 169251650 /nfs/dbraw/zinc/25/16/50/169251650.db2.gz JAKNYTQAGPEFJB-YFKPBYRVSA-N 1 0 100.165 0.045 40 0 in-vitro ACABRO [NH3+][C@@H]1CCCCn2cnnc21 96515879 169251965 /nfs/dbraw/zinc/25/19/65/169251965.db2.gz YFTDWFJDKSFXJP-ZCFIWIBFSA-N 1 0 152.201 0.462 40 0 ACABRO [NH3+][C@@H]1CCCN(C2=NCCS2)C1 96516574 169252060 /nfs/dbraw/zinc/25/20/60/169252060.db2.gz GFXQNLZWIRRTLY-SSDOTTSWSA-N 1 0 185.296 0.512 40 0 ACABRO [NH3+][C@@H]1CCCO1 33358747 169252527 /nfs/dbraw/zinc/25/25/27/169252527.db2.gz KQOATKAFTRNONV-BYPYZUCNSA-N 1 0 87.122 0.082 40 0 ACABRO [NH3+][C@@H]1CCC[C@H]1[NH2+]C[C@@H]1CCCO1 218869338 169252716 /nfs/dbraw/zinc/25/27/16/169252716.db2.gz XFGOELUZRHAZLC-IVZWLZJFSA-N 1 0 184.283 0.635 40 0 ACABRO [NH3+][C@@H]1CCC[C@H]1[NH2+]C1CC1 23095503 169252914 /nfs/dbraw/zinc/25/29/14/169252914.db2.gz ANEKSJWJXYULHM-HTQZYQBOSA-N 1 0 140.230 0.618 40 0 ACABRO [NH3+][C@@H]1CCC[C@@H]1OCc1c[nH]cn1 257198215 169252996 /nfs/dbraw/zinc/25/29/96/169252996.db2.gz WJNDBGZSQVCRKB-BDAKNGLRSA-N 1 0 181.239 0.806 40 0 ACABRO [NH3+][C@@H]1CCC[C@@H](n2ccnc2)[C@@H]1O 257228435 169253386 /nfs/dbraw/zinc/25/33/86/169253386.db2.gz FTVIJXGABBYTDH-IWSPIJDZSA-N 1 0 181.239 0.296 40 0 ACABRO [NH3+][C@@H]1CCC[C@H](O)CC1 34560029 169253410 /nfs/dbraw/zinc/25/34/10/169253410.db2.gz SDTKRRSCXYJDFE-RQJHMYQMSA-N 1 0 129.203 0.639 40 0 ACABRO [NH3+][C@@H]1CCC[C@]2(CC=CCOC2)[C@H]1O 226077255 169253427 /nfs/dbraw/zinc/25/34/27/169253427.db2.gz MOBYQEJCYHFBBF-VWYCJHECSA-N 1 0 197.278 0.821 40 0 ACABRO [NH3+][C@@H]1CCC[C@@H]2NC(=O)CC[C@H]21 217727062 169253479 /nfs/dbraw/zinc/25/34/79/169253479.db2.gz JREXCPONFPXSTI-RNJXMRFFSA-N 1 0 168.240 0.392 40 0 ACABRO [NH3+][C@@H]1CCC[C@H]2NC(=O)CC[C@@H]12 217727208 169253597 /nfs/dbraw/zinc/25/35/97/169253597.db2.gz JREXCPONFPXSTI-XLPZGREQSA-N 1 0 168.240 0.392 40 0 ACABRO [NH3+][C@@H]1CCN(C(=O)c2cccs2)C1 50228413 169253769 /nfs/dbraw/zinc/25/37/69/169253769.db2.gz VXJOIDGMIHLVAY-SSDOTTSWSA-N 1 0 196.275 0.921 40 0 ACABRO [NH3+][C@@H]1CCN(Cc2ccoc2)C1 63048085 169253788 /nfs/dbraw/zinc/25/37/88/169253788.db2.gz BBYPKKNICCRJJL-SECBINFHSA-N 1 0 166.224 0.813 40 0 ACABRO [NH3+][C@@H]1CCOC[C@@H]1OCC1CC1 36306024 169253867 /nfs/dbraw/zinc/25/38/67/169253867.db2.gz RXMZDEUIGVJQHU-BDAKNGLRSA-N 1 0 171.240 0.529 40 0 ACABRO [NH3+][C@@H]1CCO[C@@H]1C(F)(F)F 225764055 169254143 /nfs/dbraw/zinc/25/41/43/169254143.db2.gz JBCNYUBHBUVKSI-DMTCNVIQSA-N 1 0 155.119 0.665 40 0 ACABRO [NH3+][C@@H]1CCN(CC2CC2)C[C@H]1F 242390271 169254214 /nfs/dbraw/zinc/25/42/14/169254214.db2.gz AHTGVBAWNVPESA-RKDXNWHRSA-N 1 0 172.247 0.768 40 0 ACABRO [NH3+][C@@H]1CCN(C(=O)c2ccc[nH]2)C1 50228757 169254244 /nfs/dbraw/zinc/25/42/44/169254244.db2.gz GJQNJFPZXSTEGP-SSDOTTSWSA-N 1 0 179.223 0.188 40 0 ACABRO [NH3+][C@@H]1CCO[C@]2(CCOC2)C1 69853539 169254332 /nfs/dbraw/zinc/25/43/32/169254332.db2.gz OKTVRYAQXUEGCP-HTQZYQBOSA-N 1 0 157.213 0.283 40 0 in-vitro ACABRO [NH3+][C@@H]1CCN(Cc2ccco2)C1 22942166 169254437 /nfs/dbraw/zinc/25/44/37/169254437.db2.gz NDBQKBSFBNCIPI-MRVPVSSYSA-N 1 0 166.224 0.813 40 0 ACABRO [NH3+][C@@H]1CCN(CC2CC2)C[C@@H]1F 242390269 169254478 /nfs/dbraw/zinc/25/44/78/169254478.db2.gz AHTGVBAWNVPESA-DTWKUNHWSA-N 1 0 172.247 0.768 40 0 ACABRO [NH3+][C@@H]1CCN(Cc2cnccn2)C1 50243369 169254744 /nfs/dbraw/zinc/25/47/44/169254744.db2.gz XWLBIRJIQNGRKN-MRVPVSSYSA-N 1 0 178.239 0.010 40 0 ACABRO [NH3+][C@@H]1CCN(C[C@@H]2CCCO2)C1 33426867 169254753 /nfs/dbraw/zinc/25/47/53/169254753.db2.gz NYJZFNSJOYJMIX-BDAKNGLRSA-N 1 0 170.256 0.198 40 0 ACABRO [NH3+][C@@H]1CCO[C@H]1C(F)(F)F 225764103 169254766 /nfs/dbraw/zinc/25/47/66/169254766.db2.gz JBCNYUBHBUVKSI-QWWZWVQMSA-N 1 0 155.119 0.665 40 0 ACABRO [NH3+][C@@H]1CCO[C@@]2(CCOC2)C1 69853537 169254864 /nfs/dbraw/zinc/25/48/64/169254864.db2.gz OKTVRYAQXUEGCP-SFYZADRCSA-N 1 0 157.213 0.283 40 0 in-vitro ACABRO [NH3+][C@@H]1CCN(CC2(O)CCCCC2)C1 96511426 169254880 /nfs/dbraw/zinc/25/48/80/169254880.db2.gz IREKSYKKDBDRLE-SNVBAGLBSA-N 1 0 198.310 0.715 40 0 ACABRO [NH3+][C@@H]1CCOC[C@H]1OCC1CC1 36306022 169255041 /nfs/dbraw/zinc/25/50/41/169255041.db2.gz RXMZDEUIGVJQHU-RKDXNWHRSA-N 1 0 171.240 0.529 40 0 ACABRO [NH3+][C@@H]1CCOCC12CC2 82411287 169255098 /nfs/dbraw/zinc/25/50/98/169255098.db2.gz AWQKKAWVXMURPP-ZCFIWIBFSA-N 1 0 127.187 0.514 40 0 ACABRO [NH3+][C@@H]1CCN(c2cc(C3CC3)[nH]n2)C1 96517183 169255106 /nfs/dbraw/zinc/25/51/06/169255106.db2.gz YMUSIOCQMKOTPP-MRVPVSSYSA-N 1 0 192.266 0.825 40 0 ACABRO [NH3+][C@@H]1CC[C@@H](Oc2ccccc2)[C@@H]1O 143556751 169255237 /nfs/dbraw/zinc/25/52/37/169255237.db2.gz HQSAMQWCTPAGIF-GMTAPVOTSA-N 1 0 193.246 0.916 40 0 ACABRO [NH3+][C@@H]1CC[C@H](c2ccccc2)NC1=O 75579857 169255320 /nfs/dbraw/zinc/25/53/20/169255320.db2.gz YMCIWBQWDBAHOC-NXEZZACHSA-N 1 0 190.246 0.965 40 0 ACABRO [NH3+][C@@H]1CC[C@]1(O)C(F)(F)F 68576937 169255383 /nfs/dbraw/zinc/25/53/83/169255383.db2.gz LDHGETDLVALRDH-QWWZWVQMSA-N 1 0 155.119 0.401 40 0 ACABRO [NH3+][C@@H]1CC[C@@]1(O)C(F)(F)F 68576939 169255749 /nfs/dbraw/zinc/25/57/49/169255749.db2.gz LDHGETDLVALRDH-DMTCNVIQSA-N 1 0 155.119 0.401 40 0 ACABRO [NH3+][C@@H]1CC[C@@H](CO)C1 34206357 169255751 /nfs/dbraw/zinc/25/57/51/169255751.db2.gz HVQDOKDLGGYIOY-PHDIDXHHSA-N 1 0 115.176 0.106 40 0 ACABRO [NH3+][C@@H]1CC[C@@H](c2ccccc2)NC1=O 75579856 169255839 /nfs/dbraw/zinc/25/58/39/169255839.db2.gz YMCIWBQWDBAHOC-ZJUUUORDSA-N 1 0 190.246 0.965 40 0 ACABRO [NH3+][C@@H]1CCc2[nH]c(=O)ccc2C1 96260623 169255894 /nfs/dbraw/zinc/25/58/94/169255894.db2.gz IGEZGNFMAXDJNB-SSDOTTSWSA-N 1 0 164.208 0.191 40 0 ACABRO [NH3+][C@@H]1CC[C@H](CO)C1 34206360 169255917 /nfs/dbraw/zinc/25/59/17/169255917.db2.gz HVQDOKDLGGYIOY-NTSWFWBYSA-N 1 0 115.176 0.106 40 0 in-vitro ACABRO [NH3+][C@H]1CC[C@H](NC(=O)C2CC2)CC1 100809949 169255989 /nfs/dbraw/zinc/25/59/89/169255989.db2.gz CDIKBRXPAIRDOF-DTORHVGOSA-N 1 0 182.267 0.783 40 0 ACABRO N[C@@H]1C[N@H+]2CCC[C@H]1C2 101724931 169256303 /nfs/dbraw/zinc/25/63/03/169256303.db2.gz GCLSIYRDLHMSEF-NKWVEPMBSA-N 1 0 126.203 0.039 40 0 ACABRO [NH3+][C@@H]1COCC[C@@]12CCCO2 242750565 169256366 /nfs/dbraw/zinc/25/63/66/169256366.db2.gz ZTIKVPGQKMGSML-SFYZADRCSA-N 1 0 157.213 0.283 40 0 ACABRO [NH3+][C@@H]1CCn2c1nnc2C(F)(F)F 74271114 169256449 /nfs/dbraw/zinc/25/64/49/169256449.db2.gz QUMTYTONAKJXNP-GSVOUGTGSA-N 1 0 192.144 0.700 40 0 ACABRO [NH3+][C@@H]1COC[C@H]1Nc1ccccc1F 218678526 169256553 /nfs/dbraw/zinc/25/65/53/169256553.db2.gz FBWKXDJJDKDRDQ-PSASIEDQSA-N 1 0 196.225 0.964 40 0 ACABRO [NH3+][C@@H]1CN(Cc2ccccc2)C[C@@H]1O 34455245 169256612 /nfs/dbraw/zinc/25/66/12/169256612.db2.gz ZANDUPWJZBUGCQ-MNOVXSKESA-N 1 0 192.262 0.190 40 0 ACABRO [NH3+][C@@H]1CN(Cc2ccccc2)C[C@H]1O 34484687 169256831 /nfs/dbraw/zinc/25/68/31/169256831.db2.gz ZANDUPWJZBUGCQ-GHMZBOCLSA-N 1 0 192.262 0.190 40 0 ACABRO [NH3+][C@@H]1CCc2cnoc2C1 18563212 169257173 /nfs/dbraw/zinc/25/71/73/169257173.db2.gz OHRAOQCRJOFNHL-ZCFIWIBFSA-N 1 0 138.170 0.491 40 0 ACABRO [NH3+][C@@H]1COC[C@@H]1Nc1ccccc1F 218678354 169257251 /nfs/dbraw/zinc/25/72/51/169257251.db2.gz FBWKXDJJDKDRDQ-SCZZXKLOSA-N 1 0 196.225 0.964 40 0 ACABRO [NH3+][C@@H]1COC[C@@H]1Nc1ccc(F)cc1 218677311 169257380 /nfs/dbraw/zinc/25/73/80/169257380.db2.gz UYENJVOJVPZJNT-ZJUUUORDSA-N 1 0 196.225 0.964 40 0 ACABRO [NH3+][C@@H]1COC[C@H]1Nc1ccccc1 218676805 169257390 /nfs/dbraw/zinc/25/73/90/169257390.db2.gz QSRXLRAUEQEHEJ-NXEZZACHSA-N 1 0 178.235 0.825 40 0 ACABRO [NH3+][C@@H]1COc2ccc(O)cc2C1 196501084 169257419 /nfs/dbraw/zinc/25/74/19/169257419.db2.gz MIPVBGTVSYZZPY-ZETCQYMHSA-N 1 0 165.192 0.654 40 0 ACABRO [NH3+][C@@H]1COc2cc(O)ccc2C1 64874262 169257579 /nfs/dbraw/zinc/25/75/79/169257579.db2.gz PFNVSBUBALVUOJ-ZETCQYMHSA-N 1 0 165.192 0.654 40 0 ACABRO [NH3+][C@@H]1COC[C@H]1Nc1ccc(F)cc1 218677470 169257585 /nfs/dbraw/zinc/25/75/85/169257585.db2.gz UYENJVOJVPZJNT-NXEZZACHSA-N 1 0 196.225 0.964 40 0 ACABRO [NH3+][C@@H]1COCC[C@]12CCCO2 242750563 169257634 /nfs/dbraw/zinc/25/76/34/169257634.db2.gz ZTIKVPGQKMGSML-HTQZYQBOSA-N 1 0 157.213 0.283 40 0 ACABRO [NH3+][C@@H]1COC[C@@H]1Nc1ccccc1 218676651 169257814 /nfs/dbraw/zinc/25/78/14/169257814.db2.gz QSRXLRAUEQEHEJ-ZJUUUORDSA-N 1 0 178.235 0.825 40 0 ACABRO [NH3+][C@@H]1C[C@@H](c2ccccc2)NC1=O 147167063 169257946 /nfs/dbraw/zinc/25/79/46/169257946.db2.gz YUAIBONXJFEOMP-BDAKNGLRSA-N 1 0 176.219 0.575 40 0 ACABRO [NH3+][C@@H]1C[C@H](c2ccccc2)NC1=O 147166743 169258123 /nfs/dbraw/zinc/25/81/23/169258123.db2.gz YUAIBONXJFEOMP-RKDXNWHRSA-N 1 0 176.219 0.575 40 0 ACABRO [NH3+][C@@H]1C[C@@H]1[C@@H]1CCCO1 108361324 169258216 /nfs/dbraw/zinc/25/82/16/169258216.db2.gz NXTPBKOURBYXFN-XVMARJQXSA-N 1 0 127.187 0.513 40 0 ACABRO [NH3+][C@@H]1C[C@@H]1C1CC1 51690980 169258374 /nfs/dbraw/zinc/25/83/74/169258374.db2.gz SZVQRCAIAVDYOF-PHDIDXHHSA-N 1 0 97.161 0.744 40 0 ACABRO [NH3+][C@@H]1C[C@@H]1S(=O)(=O)c1ccccc1 217981960 169258758 /nfs/dbraw/zinc/25/87/58/169258758.db2.gz BCWOIEUIRGXSFG-BDAKNGLRSA-N 1 0 197.259 0.560 40 0 ACABRO [NH3+][C@@H]1C[C@@H]1C1CCOCC1 23918785 169258798 /nfs/dbraw/zinc/25/87/98/169258798.db2.gz NCIXPZLRUSGIQE-HTQZYQBOSA-N 1 0 141.214 0.760 40 0 ACABRO [NH3+][C@@H]1C[C@@H]1[C@H]1CCCO1 252505848 169258887 /nfs/dbraw/zinc/25/88/87/169258887.db2.gz NXTPBKOURBYXFN-RRKCRQDMSA-N 1 0 127.187 0.513 40 0 ACABRO [NH3+][C@@H]1C[C@@]12CCOC2 76570251 169258918 /nfs/dbraw/zinc/25/89/18/169258918.db2.gz FLOYYDIKPNIDQQ-PHDIDXHHSA-N 1 0 113.160 0.124 40 0 ACABRO [NH3+][C@@H]1C[C@H]2[C@@H]3CC[C@H]2[C@H]1C3=O 5600505 169259641 /nfs/dbraw/zinc/25/96/41/169259641.db2.gz HUAAGURWVZVVBH-OZRXBMAMSA-N 1 0 151.209 0.559 40 0 ACABRO [NH3+][C@@H]1Cc2ccc(F)cc2[C@H]1O 8699394 169259860 /nfs/dbraw/zinc/25/98/60/169259860.db2.gz YEYGYDHGDIVDQK-RKDXNWHRSA-N 1 0 167.183 0.743 40 0 ACABRO [NH3+][C@@H]1Cc2ccc(F)cc2[C@@H]1O 8699393 169259945 /nfs/dbraw/zinc/25/99/45/169259945.db2.gz YEYGYDHGDIVDQK-BDAKNGLRSA-N 1 0 167.183 0.743 40 0 ACABRO [NH3+][C@@H]1C[C@H]1S(=O)(=O)c1ccccc1 217982126 169260298 /nfs/dbraw/zinc/26/02/98/169260298.db2.gz BCWOIEUIRGXSFG-RKDXNWHRSA-N 1 0 197.259 0.560 40 0 ACABRO [NH3+][C@@H]1C[C@H]1[C@@H]1CCCO1 108361329 169260302 /nfs/dbraw/zinc/26/03/02/169260302.db2.gz NXTPBKOURBYXFN-QYNIQEEDSA-N 1 0 127.187 0.513 40 0 ACABRO [NH3+][C@@H]1C[C@H]1[C@H]1CCCO1 252505847 169260316 /nfs/dbraw/zinc/26/03/16/169260316.db2.gz NXTPBKOURBYXFN-FSDSQADBSA-N 1 0 127.187 0.513 40 0 ACABRO [NH3+][C@@H]1C[C@]12CCOC2 76570247 169260367 /nfs/dbraw/zinc/26/03/67/169260367.db2.gz FLOYYDIKPNIDQQ-RITPCOANSA-N 1 0 113.160 0.124 40 0 ACABRO [NH3+][C@@H]1c2ccsc2C(=O)[C@@H]1O 1616669 169260583 /nfs/dbraw/zinc/26/05/83/169260583.db2.gz QBYRVKQYQIOGJB-RFZPGFLSSA-N 1 0 169.205 0.305 40 0 ACABRO [NH3+][C@@H]1c2ccccc2OC[C@H]1O 39202073 169260597 /nfs/dbraw/zinc/26/05/97/169260597.db2.gz JVPRWKWUBCZNJO-VXNVDRBHSA-N 1 0 165.192 0.440 40 0 ACABRO [NH3+][C@@H]1c2ccccc2OC[C@@H]1O 39202072 169260814 /nfs/dbraw/zinc/26/08/14/169260814.db2.gz JVPRWKWUBCZNJO-IONNQARKSA-N 1 0 165.192 0.440 40 0 ACABRO [NH3+][C@@H]1[C@@H]2CCCO[C@@H]21 238852705 169260850 /nfs/dbraw/zinc/26/08/50/169260850.db2.gz HEOZZUBPQNUUPG-JKUQZMGJSA-N 1 0 113.160 0.123 40 0 in-vitro ACABRO [NH3+][C@@H]1c2ccsc2C(=O)[C@H]1O 3594155 169260888 /nfs/dbraw/zinc/26/08/88/169260888.db2.gz QBYRVKQYQIOGJB-UHNVWZDZSA-N 1 0 169.205 0.305 40 0 ACABRO [NH3+][C@@H]1[C@H]2CCCO[C@@H]12 68577511 169261053 /nfs/dbraw/zinc/26/10/53/169261053.db2.gz HEOZZUBPQNUUPG-HSUXUTPPSA-N 1 0 113.160 0.123 40 0 in-vitro ACABRO N[C@@]1(C(F)(F)F)CCC[NH2+]C1 96528071 169261091 /nfs/dbraw/zinc/26/10/91/169261091.db2.gz XDTJFSNENZWBSS-YFKPBYRVSA-N 1 0 168.162 0.630 40 0 ACABRO [NH3+][C@@H]1[C@@H]2C=C[C@@H](C2)[C@@H]1CO 32098957 169261435 /nfs/dbraw/zinc/26/14/35/169261435.db2.gz PDEGCYLJROJFDB-FKSUSPILSA-N 1 0 139.198 0.128 40 0 ACABRO [NH3+][C@@]12CC[C@@H](CC1=O)C2 1854907 169261909 /nfs/dbraw/zinc/26/19/09/169261909.db2.gz HTTYNQOAZQAZJT-CAHLUQPWSA-N 1 0 125.171 0.457 40 0 ACABRO [NH3+][C@@]1(O)CCc2ccccc21 2511723 169262239 /nfs/dbraw/zinc/26/22/39/169262239.db2.gz HDXFCPZKMFTOLH-SECBINFHSA-N 1 0 149.193 0.737 40 0 ACABRO [NH3+][C@@]12C[C@@H]1CN(C(=O)c1ccco1)C2 96249235 169262455 /nfs/dbraw/zinc/26/24/55/169262455.db2.gz IHWUOFILXCXWTK-GMSGAONNSA-N 1 0 192.218 0.453 40 0 ACABRO [NH3+][C@H](CCO)c1cccnc1 2530226 169264619 /nfs/dbraw/zinc/26/46/19/169264619.db2.gz MHDKZNTVSJLQHY-MRVPVSSYSA-N 1 0 152.197 0.464 40 0 ACABRO [NH3+][C@H](CCO)c1ccoc1 2530217 169264714 /nfs/dbraw/zinc/26/47/14/169264714.db2.gz IGZRLZWXPXGSRR-SSDOTTSWSA-N 1 0 141.170 0.662 40 0 ACABRO [NH3+][C@H](CO)CCOc1ccccc1 70884635 169265196 /nfs/dbraw/zinc/26/51/96/169265196.db2.gz IFARCTHCJDXCSH-VIFPVBQESA-N 1 0 181.235 0.775 40 0 ACABRO [NH3+][C@H](CO)Cc1ccc(F)c(F)c1 44463885 169266723 /nfs/dbraw/zinc/26/67/23/169266723.db2.gz YUNLBHHBYROMLM-ZETCQYMHSA-N 1 0 187.189 0.827 40 0 ACABRO [NH3+][C@H](CO)c1ccsc1 38124650 169266726 /nfs/dbraw/zinc/26/67/26/169266726.db2.gz PVPSCUVKCZTFAO-ZCFIWIBFSA-N 1 0 143.211 0.740 40 0 in-vitro ACABRO [NH3+][C@H](Cc1ccccc1)[C@H](O)CF 34091696 169267708 /nfs/dbraw/zinc/26/77/08/169267708.db2.gz JUINQVUTGQDCGQ-NXEZZACHSA-N 1 0 183.226 0.887 40 0 ACABRO [NH3+][C@H](Cc1ccccc1)[C@@H](O)CF 34091698 169267816 /nfs/dbraw/zinc/26/78/16/169267816.db2.gz JUINQVUTGQDCGQ-ZJUUUORDSA-N 1 0 183.226 0.887 40 0 ACABRO [NH3+][C@H](Cn1ccnn1)c1ccccc1 169726493 169269241 /nfs/dbraw/zinc/26/92/41/169269241.db2.gz ACIVEGORDBILCW-SNVBAGLBSA-N 1 0 188.234 0.978 40 0 ACABRO [NH3+][C@H]1C(=O)NCCc2ccccc21 21982472 169269562 /nfs/dbraw/zinc/26/95/62/169269562.db2.gz QWJOGPWJTLUXTM-SECBINFHSA-N 1 0 176.219 0.359 40 0 ACABRO [NH3+][C@H](Cn1nccn1)c1ccccc1 169726491 169270078 /nfs/dbraw/zinc/27/00/78/169270078.db2.gz CGCWCRNBCRTHOY-SNVBAGLBSA-N 1 0 188.234 0.978 40 0 ACABRO [NH3+][C@H]1CCC12COC2 95831344 169271487 /nfs/dbraw/zinc/27/14/87/169271487.db2.gz XRGAQQLNEBFEIS-YFKPBYRVSA-N 1 0 113.160 0.124 40 0 ACABRO [NH3+][C@H]1CCC12CCOCC2 95835802 169271489 /nfs/dbraw/zinc/27/14/89/169271489.db2.gz DJZUXFDAFKPNFI-ZETCQYMHSA-N 1 0 141.214 0.904 40 0 ACABRO [NH3+][C@H]1CCCC2=C1CCC(=O)N2 217726953 169271949 /nfs/dbraw/zinc/27/19/49/169271949.db2.gz VPMQGLRJDGGRML-ZETCQYMHSA-N 1 0 166.224 0.662 40 0 ACABRO [NH3+][C@H]1CCCN(C2=NCCS2)C1 96516572 169271954 /nfs/dbraw/zinc/27/19/54/169271954.db2.gz GFXQNLZWIRRTLY-ZETCQYMHSA-N 1 0 185.296 0.512 40 0 ACABRO [NH3+][C@H]1CCCCn2cnnc21 39080333 169271965 /nfs/dbraw/zinc/27/19/65/169271965.db2.gz YFTDWFJDKSFXJP-LURJTMIESA-N 1 0 152.201 0.462 40 0 ACABRO [NH3+][C@H]1CCCCN1 19327299 169272074 /nfs/dbraw/zinc/27/20/74/169272074.db2.gz JAKNYTQAGPEFJB-RXMQYKEDSA-N 1 0 100.165 0.045 40 0 in-vitro ACABRO [NH3+][C@H]1CCC[C@H]2[NH2+]CCC[C@H]12 4202975 169273144 /nfs/dbraw/zinc/27/31/44/169273144.db2.gz FGENKZYTIJQYAF-HRDYMLBCSA-N 1 0 154.257 0.866 40 0 ACABRO [NH3+][C@H]1CCC[C@@H]1OCc1c[nH]cn1 257198217 169273236 /nfs/dbraw/zinc/27/32/36/169273236.db2.gz WJNDBGZSQVCRKB-IUCAKERBSA-N 1 0 181.239 0.806 40 0 ACABRO [NH3+][C@H]1CCC[C@@H]1F 71610650 169273403 /nfs/dbraw/zinc/27/34/03/169273403.db2.gz SYDPJQJXMGPZQF-WHFBIAKZSA-N 1 0 103.140 0.836 40 0 ACABRO [NH3+][C@H]1CCCO1 33358749 169273690 /nfs/dbraw/zinc/27/36/90/169273690.db2.gz KQOATKAFTRNONV-SCSAIBSYSA-N 1 0 87.122 0.082 40 0 ACABRO [NH3+][C@H]1CCC[C@H]1OCc1c[nH]cn1 257198216 169273737 /nfs/dbraw/zinc/27/37/37/169273737.db2.gz WJNDBGZSQVCRKB-DTWKUNHWSA-N 1 0 181.239 0.806 40 0 ACABRO [NH3+][C@H]1CCC[C@@H]2NC(=O)CC[C@@H]12 217727140 169273752 /nfs/dbraw/zinc/27/37/52/169273752.db2.gz JREXCPONFPXSTI-FXQIFTODSA-N 1 0 168.240 0.392 40 0 ACABRO [NH3+][C@H]1CCC[C@H]2[NH2+]CCC[C@@H]12 4202973 169273851 /nfs/dbraw/zinc/27/38/51/169273851.db2.gz FGENKZYTIJQYAF-XHNCKOQMSA-N 1 0 154.257 0.866 40 0 ACABRO [NH3+][C@H]1CCC[C@H]2NC(=O)CC[C@@H]12 217727291 169273887 /nfs/dbraw/zinc/27/38/87/169273887.db2.gz JREXCPONFPXSTI-BIIVOSGPSA-N 1 0 168.240 0.392 40 0 ACABRO [NH3+][C@H]1CCN(CC2CC2)C[C@@H]1F 242390270 169274097 /nfs/dbraw/zinc/27/40/97/169274097.db2.gz AHTGVBAWNVPESA-IUCAKERBSA-N 1 0 172.247 0.768 40 0 ACABRO [NH3+][C@H]1CCO[C@H]1C(F)(F)F 225764127 169274108 /nfs/dbraw/zinc/27/41/08/169274108.db2.gz JBCNYUBHBUVKSI-IUYQGCFVSA-N 1 0 155.119 0.665 40 0 ACABRO [NH3+][C@H]1CCN(CC2CC2)C[C@H]1F 242390268 169274157 /nfs/dbraw/zinc/27/41/57/169274157.db2.gz AHTGVBAWNVPESA-BDAKNGLRSA-N 1 0 172.247 0.768 40 0 ACABRO [NH3+][C@H]1CCOC[C@@H]1OCC1CC1 36306020 169274294 /nfs/dbraw/zinc/27/42/94/169274294.db2.gz RXMZDEUIGVJQHU-IUCAKERBSA-N 1 0 171.240 0.529 40 0 ACABRO [NH3+][C@H]1CCN(C[C@@H]2CCCO2)C1 33426868 169274331 /nfs/dbraw/zinc/27/43/31/169274331.db2.gz NYJZFNSJOYJMIX-IUCAKERBSA-N 1 0 170.256 0.198 40 0 ACABRO [NH3+][C@H]1CCN(c2cc(C3CC3)[nH]n2)C1 96517182 169274377 /nfs/dbraw/zinc/27/43/77/169274377.db2.gz YMUSIOCQMKOTPP-QMMMGPOBSA-N 1 0 192.266 0.825 40 0 ACABRO [NH3+][C@H]1CCOC[C@H]1OCC1CC1 36306018 169274558 /nfs/dbraw/zinc/27/45/58/169274558.db2.gz RXMZDEUIGVJQHU-DTWKUNHWSA-N 1 0 171.240 0.529 40 0 ACABRO [NH3+][C@H]1CCN(Cc2ccoc2)C1 63048084 169274755 /nfs/dbraw/zinc/27/47/55/169274755.db2.gz BBYPKKNICCRJJL-VIFPVBQESA-N 1 0 166.224 0.813 40 0 ACABRO [NH3+][C@H]1CCN(C(=O)c2cccs2)C1 50228412 169274758 /nfs/dbraw/zinc/27/47/58/169274758.db2.gz VXJOIDGMIHLVAY-ZETCQYMHSA-N 1 0 196.275 0.921 40 0 ACABRO [NH3+][C@H]1CCN(Cc2ccco2)C1 22942167 169274786 /nfs/dbraw/zinc/27/47/86/169274786.db2.gz NDBQKBSFBNCIPI-QMMMGPOBSA-N 1 0 166.224 0.813 40 0 ACABRO [NH3+][C@H]1CCN(C[C@H]2CCCO2)C1 36091754 169274797 /nfs/dbraw/zinc/27/47/97/169274797.db2.gz NYJZFNSJOYJMIX-DTWKUNHWSA-N 1 0 170.256 0.198 40 0 ACABRO [NH3+][C@H]1CCO[C@@H]1C(F)(F)F 225764081 169274825 /nfs/dbraw/zinc/27/48/25/169274825.db2.gz JBCNYUBHBUVKSI-IMJSIDKUSA-N 1 0 155.119 0.665 40 0 ACABRO [NH3+][C@H]1CCOCC12CC2 82411288 169274899 /nfs/dbraw/zinc/27/48/99/169274899.db2.gz AWQKKAWVXMURPP-LURJTMIESA-N 1 0 127.187 0.514 40 0 ACABRO [NH3+][C@H]1CCN(CC2(O)CCCCC2)C1 96511425 169274903 /nfs/dbraw/zinc/27/49/03/169274903.db2.gz IREKSYKKDBDRLE-JTQLQIEISA-N 1 0 198.310 0.715 40 0 ACABRO [NH3+][C@H]1CCN(Cc2cnccn2)C1 50243368 169274925 /nfs/dbraw/zinc/27/49/25/169274925.db2.gz XWLBIRJIQNGRKN-QMMMGPOBSA-N 1 0 178.239 0.010 40 0 ACABRO [NH3+][C@H]1CCN(C(=O)c2ccc[nH]2)C1 50228756 169275098 /nfs/dbraw/zinc/27/50/98/169275098.db2.gz GJQNJFPZXSTEGP-ZETCQYMHSA-N 1 0 179.223 0.188 40 0 ACABRO [NH3+][C@H]1CCO[C@]2(CCOC2)C1 69853543 169275214 /nfs/dbraw/zinc/27/52/14/169275214.db2.gz OKTVRYAQXUEGCP-JGVFFNPUSA-N 1 0 157.213 0.283 40 0 in-vitro ACABRO [NH3+][C@H]1CCO[C@@]2(CCOC2)C1 69853540 169275245 /nfs/dbraw/zinc/27/52/45/169275245.db2.gz OKTVRYAQXUEGCP-YUMQZZPRSA-N 1 0 157.213 0.283 40 0 in-vitro ACABRO [NH3+][C@H]1CC[C@@H](c2ccccc2)NC1=O 75579853 169275505 /nfs/dbraw/zinc/27/55/05/169275505.db2.gz YMCIWBQWDBAHOC-UWVGGRQHSA-N 1 0 190.246 0.965 40 0 ACABRO [NH3+][C@H]1CCc2[nH]c(=O)ccc2C1 96260624 169275529 /nfs/dbraw/zinc/27/55/29/169275529.db2.gz IGEZGNFMAXDJNB-ZETCQYMHSA-N 1 0 164.208 0.191 40 0 ACABRO [NH3+][C@H]1CC[C@H](c2ccccc2)NC1=O 75579854 169275609 /nfs/dbraw/zinc/27/56/09/169275609.db2.gz YMCIWBQWDBAHOC-VHSXEESVSA-N 1 0 190.246 0.965 40 0 ACABRO [NH3+][C@H]1CC[C@@]1(O)C(F)(F)F 68576943 169276005 /nfs/dbraw/zinc/27/60/05/169276005.db2.gz LDHGETDLVALRDH-IMJSIDKUSA-N 1 0 155.119 0.401 40 0 ACABRO [NH3+][C@H]1CC[C@]1(O)C(F)(F)F 68576941 169276162 /nfs/dbraw/zinc/27/61/62/169276162.db2.gz LDHGETDLVALRDH-IUYQGCFVSA-N 1 0 155.119 0.401 40 0 ACABRO [NH3+][C@H]1COC[C@@H]1Nc1ccccc1 218676725 169276467 /nfs/dbraw/zinc/27/64/67/169276467.db2.gz QSRXLRAUEQEHEJ-UWVGGRQHSA-N 1 0 178.235 0.825 40 0 ACABRO [NH3+][C@H]1CCn2c1nnc2C(F)(F)F 74271117 169276475 /nfs/dbraw/zinc/27/64/75/169276475.db2.gz QUMTYTONAKJXNP-VKHMYHEASA-N 1 0 192.144 0.700 40 0 ACABRO [NH3+][C@H]1COCC[C@H]1F 95932413 169276498 /nfs/dbraw/zinc/27/64/98/169276498.db2.gz NMAXCYNKJLHMPY-UHNVWZDZSA-N 1 0 119.139 0.072 40 0 ACABRO [NH3+][C@H]1COCC[C@]12CCCO2 242750564 169276566 /nfs/dbraw/zinc/27/65/66/169276566.db2.gz ZTIKVPGQKMGSML-JGVFFNPUSA-N 1 0 157.213 0.283 40 0 ACABRO [NH3+][C@H]1COCC[C@@H]1F 95932415 169276619 /nfs/dbraw/zinc/27/66/19/169276619.db2.gz NMAXCYNKJLHMPY-WHFBIAKZSA-N 1 0 119.139 0.072 40 0 ACABRO [NH3+][C@H]1COC[C@H]1Oc1ccc(F)cc1 218680940 169276672 /nfs/dbraw/zinc/27/66/72/169276672.db2.gz GZFLQWFPXRXPTE-VHSXEESVSA-N 1 0 197.209 0.931 40 0 ACABRO [NH3+][C@H]1COC[C@@H]1Nc1ccc(F)cc1 218677385 169276715 /nfs/dbraw/zinc/27/67/15/169276715.db2.gz UYENJVOJVPZJNT-UWVGGRQHSA-N 1 0 196.225 0.964 40 0 ACABRO [NH3+][C@H]1COc2ccccc2NC1=O 39627948 169276717 /nfs/dbraw/zinc/27/67/17/169276717.db2.gz ZHNDGCJXEHFSRM-LURJTMIESA-N 1 0 178.191 0.345 40 0 ACABRO [NH3+][C@H]1COC[C@H]1Nc1ccccc1F 218678593 169276832 /nfs/dbraw/zinc/27/68/32/169276832.db2.gz FBWKXDJJDKDRDQ-WCBMZHEXSA-N 1 0 196.225 0.964 40 0 ACABRO [NH3+][C@H]1COC[C@@H]1Oc1ccccc1 218679131 169276863 /nfs/dbraw/zinc/27/68/63/169276863.db2.gz ZZOFILMOPYGNSQ-UWVGGRQHSA-N 1 0 179.219 0.792 40 0 ACABRO [NH3+][C@H]1COC[C@H]1Nc1ccccc1 218676869 169276906 /nfs/dbraw/zinc/27/69/06/169276906.db2.gz QSRXLRAUEQEHEJ-VHSXEESVSA-N 1 0 178.235 0.825 40 0 ACABRO [NH3+][C@H]1COC[C@H]1Nc1ccc(F)cc1 218677546 169276999 /nfs/dbraw/zinc/27/69/99/169276999.db2.gz UYENJVOJVPZJNT-VHSXEESVSA-N 1 0 196.225 0.964 40 0 ACABRO [NH3+][C@H]1CN(Cc2ccccc2)C[C@@H]1O 96347178 169277053 /nfs/dbraw/zinc/27/70/53/169277053.db2.gz ZANDUPWJZBUGCQ-QWRGUYRKSA-N 1 0 192.262 0.190 40 0 ACABRO [NH3+][C@H]1COC[C@@H]1Oc1ccc(F)cc1 218680793 169277063 /nfs/dbraw/zinc/27/70/63/169277063.db2.gz GZFLQWFPXRXPTE-UWVGGRQHSA-N 1 0 197.209 0.931 40 0 ACABRO [NH3+][C@H]1CCc2cnoc2C1 18563214 169277126 /nfs/dbraw/zinc/27/71/26/169277126.db2.gz OHRAOQCRJOFNHL-LURJTMIESA-N 1 0 138.170 0.491 40 0 ACABRO [NH3+][C@H]1COC[C@@H]1Nc1ccccc1F 218678447 169277196 /nfs/dbraw/zinc/27/71/96/169277196.db2.gz FBWKXDJJDKDRDQ-WPRPVWTQSA-N 1 0 196.225 0.964 40 0 ACABRO [NH3+][C@H]1COCC[C@@]12CCCO2 242750566 169277501 /nfs/dbraw/zinc/27/75/01/169277501.db2.gz ZTIKVPGQKMGSML-YUMQZZPRSA-N 1 0 157.213 0.283 40 0 ACABRO [NH3+][C@H]1COc2cc(O)ccc2C1 64874260 169277544 /nfs/dbraw/zinc/27/75/44/169277544.db2.gz PFNVSBUBALVUOJ-SSDOTTSWSA-N 1 0 165.192 0.654 40 0 ACABRO N[C@H]1C[N@H+]2CCC[C@H]1C2 80779526 169277573 /nfs/dbraw/zinc/27/75/73/169277573.db2.gz GCLSIYRDLHMSEF-BQBZGAKWSA-N 1 0 126.203 0.039 40 0 ACABRO [NH3+][C@H]1COc2ccc(O)cc2C1 196501090 169277599 /nfs/dbraw/zinc/27/75/99/169277599.db2.gz MIPVBGTVSYZZPY-SSDOTTSWSA-N 1 0 165.192 0.654 40 0 ACABRO [NH3+][C@H]1COC[C@H]1Oc1ccccc1 218679285 169277616 /nfs/dbraw/zinc/27/76/16/169277616.db2.gz ZZOFILMOPYGNSQ-VHSXEESVSA-N 1 0 179.219 0.792 40 0 ACABRO [NH3+][C@H]1C[C@@H]1[C@@H]1CCOC1 51691332 169277828 /nfs/dbraw/zinc/27/78/28/169277828.db2.gz MUNGNKIPLVDROV-QYNIQEEDSA-N 1 0 127.187 0.370 40 0 ACABRO [NH3+][C@H]1C[C@@H]1S(=O)(=O)c1ccccc1 217982044 169277860 /nfs/dbraw/zinc/27/78/60/169277860.db2.gz BCWOIEUIRGXSFG-IUCAKERBSA-N 1 0 197.259 0.560 40 0 ACABRO [NH3+][C@H]1C[C@H](c2ccccc2)NC1=O 147166944 169278021 /nfs/dbraw/zinc/27/80/21/169278021.db2.gz YUAIBONXJFEOMP-DTWKUNHWSA-N 1 0 176.219 0.575 40 0 ACABRO [NH3+][C@H]1C[C@@H]1C1CC1 51690977 169278458 /nfs/dbraw/zinc/27/84/58/169278458.db2.gz SZVQRCAIAVDYOF-RITPCOANSA-N 1 0 97.161 0.744 40 0 ACABRO [NH3+][C@H]1C[C@@H]1C1CCOCC1 23918788 169278482 /nfs/dbraw/zinc/27/84/82/169278482.db2.gz NCIXPZLRUSGIQE-SFYZADRCSA-N 1 0 141.214 0.760 40 0 ACABRO [NH3+][C@H]1C[C@@]12CCOC2 76570244 169278694 /nfs/dbraw/zinc/27/86/94/169278694.db2.gz FLOYYDIKPNIDQQ-NTSWFWBYSA-N 1 0 113.160 0.124 40 0 ACABRO [NH3+][C@H]1C[C@@H](c2ccccc2)NC1=O 147167184 169278811 /nfs/dbraw/zinc/27/88/11/169278811.db2.gz YUAIBONXJFEOMP-IUCAKERBSA-N 1 0 176.219 0.575 40 0 ACABRO [NH3+][C@H]1Cc2ccc(F)cc2[C@@H]1O 8699395 169279082 /nfs/dbraw/zinc/27/90/82/169279082.db2.gz YEYGYDHGDIVDQK-IUCAKERBSA-N 1 0 167.183 0.743 40 0 ACABRO [NH3+][C@H]1C[C@H]1[C@@H]1CCOC1 51691329 169279299 /nfs/dbraw/zinc/27/92/99/169279299.db2.gz MUNGNKIPLVDROV-VQVTYTSYSA-N 1 0 127.187 0.370 40 0 ACABRO [NH3+][C@H]1C[C@]12CCOC2 76570240 169279473 /nfs/dbraw/zinc/27/94/73/169279473.db2.gz FLOYYDIKPNIDQQ-WDSKDSINSA-N 1 0 113.160 0.124 40 0 ACABRO [NH3+][C@H]1C[C@H]1C1CC1 51690975 169279531 /nfs/dbraw/zinc/27/95/31/169279531.db2.gz SZVQRCAIAVDYOF-WDSKDSINSA-N 1 0 97.161 0.744 40 0 ACABRO [NH3+][C@H]1C[C@H]1C1CCOCC1 23918794 169279533 /nfs/dbraw/zinc/27/95/33/169279533.db2.gz NCIXPZLRUSGIQE-YUMQZZPRSA-N 1 0 141.214 0.760 40 0 ACABRO [NH3+][C@H]1Cc2ccc(F)cc2[C@H]1O 8699396 169279566 /nfs/dbraw/zinc/27/95/66/169279566.db2.gz YEYGYDHGDIVDQK-DTWKUNHWSA-N 1 0 167.183 0.743 40 0 ACABRO [NH3+][C@H]1C[C@H]1S(=O)(=O)c1ccccc1 217982200 169279782 /nfs/dbraw/zinc/27/97/82/169279782.db2.gz BCWOIEUIRGXSFG-DTWKUNHWSA-N 1 0 197.259 0.560 40 0 ACABRO N[C@]1(C(F)(F)F)CCC[NH2+]C1 96528068 169280463 /nfs/dbraw/zinc/28/04/63/169280463.db2.gz XDTJFSNENZWBSS-RXMQYKEDSA-N 1 0 168.162 0.630 40 0 ACABRO [NH3+][C@H]1[C@@H](O)C[C@H]2CCCC[C@@H]21 4202533 169280681 /nfs/dbraw/zinc/28/06/81/169280681.db2.gz WLWLJSCPMJUGAL-RYPBNFRJSA-N 1 0 155.241 0.885 40 0 ACABRO [NH3+][C@H]1c2ccsc2C(=O)[C@H]1O 3594158 169280791 /nfs/dbraw/zinc/28/07/91/169280791.db2.gz QBYRVKQYQIOGJB-WHFBIAKZSA-N 1 0 169.205 0.305 40 0 ACABRO [NH3+][C@H]1[C@@H](O)C[C@@H]2CCCC[C@H]21 4202530 169280797 /nfs/dbraw/zinc/28/07/97/169280797.db2.gz WLWLJSCPMJUGAL-UYXSQOIJSA-N 1 0 155.241 0.885 40 0 ACABRO [NH3+][C@H]1[C@@H](O)C[C@H]2CCCC[C@H]21 4202532 169280885 /nfs/dbraw/zinc/28/08/85/169280885.db2.gz WLWLJSCPMJUGAL-LURQLKTLSA-N 1 0 155.241 0.885 40 0 ACABRO [NH3+][C@H]1[C@@H](O)C[C@@H]2CCCC[C@@H]21 4202531 169281371 /nfs/dbraw/zinc/28/13/71/169281371.db2.gz WLWLJSCPMJUGAL-XSPKLOCKSA-N 1 0 155.241 0.885 40 0 ACABRO [NH3+][C@H]1c2ccsc2C(=O)[C@@H]1O 3594157 169281509 /nfs/dbraw/zinc/28/15/09/169281509.db2.gz QBYRVKQYQIOGJB-CRCLSJGQSA-N 1 0 169.205 0.305 40 0 ACABRO [NH3+][C@H]1c2ccccc2OC[C@@H]1O 75546640 169281680 /nfs/dbraw/zinc/28/16/80/169281680.db2.gz JVPRWKWUBCZNJO-CBAPKCEASA-N 1 0 165.192 0.440 40 0 ACABRO [NH3+][C@]12CC[C@H](CC1=O)C2 1854904 169282098 /nfs/dbraw/zinc/28/20/98/169282098.db2.gz HTTYNQOAZQAZJT-VDTYLAMSSA-N 1 0 125.171 0.457 40 0 ACABRO NC1C=C=CC=[NH+]1 329788105 169282117 /nfs/dbraw/zinc/28/21/17/169282117.db2.gz NJKFTNAFVFBEDI-UHFFFAOYSA-N 1 0 93.109 0.230 40 0 ACABRO [NH3+][C@]1(O)CCc2ccccc21 26896510 169282134 /nfs/dbraw/zinc/28/21/34/169282134.db2.gz HDXFCPZKMFTOLH-VIFPVBQESA-N 1 0 149.193 0.737 40 0 ACABRO Nc1cc(C2CC[NH2+]CC2)no1 65168331 169285450 /nfs/dbraw/zinc/28/54/50/169285450.db2.gz HNWUIZHSUBPCRS-UHFFFAOYSA-N 1 0 167.212 0.724 40 0 ACABRO Nc1cc(C2CC[NH2+]CC2)ncn1 96529239 169285553 /nfs/dbraw/zinc/28/55/53/169285553.db2.gz UZQIHFKCLACYPV-UHFFFAOYSA-N 1 0 178.239 0.526 40 0 ACABRO Nc1cc([C@@H]2CCC[NH2+]C2)[nH]n1 72226780 169287006 /nfs/dbraw/zinc/28/70/06/169287006.db2.gz BMCNYDCBLREYRF-ZCFIWIBFSA-N 1 0 166.228 0.459 40 0 ACABRO Nc1cc(O[C@@H]2CCC[NH2+]C2)ncn1 79439368 169287289 /nfs/dbraw/zinc/28/72/89/169287289.db2.gz PUUPHTKTSDQPBL-SSDOTTSWSA-N 1 0 194.238 0.190 40 0 ACABRO Nc1cc([C@H]2CCCC[NH2+]2)[nH]n1 72226783 169287452 /nfs/dbraw/zinc/28/74/52/169287452.db2.gz VJKHOGVZWXFHEW-ZCFIWIBFSA-N 1 0 166.228 0.807 40 0 ACABRO Nc1cc(N)c(Cl)c[nH+]1 71256000 169287521 /nfs/dbraw/zinc/28/75/21/169287521.db2.gz WECRSTCFQLBDQY-UHFFFAOYSA-N 1 0 143.577 0.899 40 0 ACABRO Nc1cc(OC2CC[NH2+]CC2)ncn1 79439379 169287553 /nfs/dbraw/zinc/28/75/53/169287553.db2.gz CNVOIPFWKMXQSF-UHFFFAOYSA-N 1 0 194.238 0.190 40 0 ACABRO Nc1cc([C@@H]2CC[NH2+]C2)ccn1 44121912 169287638 /nfs/dbraw/zinc/28/76/38/169287638.db2.gz BCLKWQZOYBMSSK-MRVPVSSYSA-N 1 0 163.224 0.741 40 0 ACABRO Nc1cc([C@@H]2CCCC[NH2+]2)[nH]n1 72226782 169287659 /nfs/dbraw/zinc/28/76/59/169287659.db2.gz VJKHOGVZWXFHEW-LURJTMIESA-N 1 0 166.228 0.807 40 0 ACABRO Nc1cc(O[C@H]2CCC[NH2+]C2)ncn1 79439372 169287665 /nfs/dbraw/zinc/28/76/65/169287665.db2.gz PUUPHTKTSDQPBL-ZETCQYMHSA-N 1 0 194.238 0.190 40 0 ACABRO Nc1cc([C@H]2CCC[NH2+]C2)[nH]n1 72226781 169287774 /nfs/dbraw/zinc/28/77/74/169287774.db2.gz BMCNYDCBLREYRF-LURJTMIESA-N 1 0 166.228 0.459 40 0 ACABRO Nc1ccc2c(c1)C[C@H]([NH3+])C2 4202843 169294493 /nfs/dbraw/zinc/29/44/93/169294493.db2.gz FZOKDSSCQAFGDX-SECBINFHSA-N 1 0 148.209 0.695 40 0 ACABRO Nc1ccc2c(n1)C[NH2+]C2 18531872 169294740 /nfs/dbraw/zinc/29/47/40/169294740.db2.gz XDCBZTDTVJFJCU-UHFFFAOYSA-N 1 0 135.170 0.267 40 0 ACABRO Nc1ccc2c(c1)C[C@@H]([NH3+])C2 4202844 169294763 /nfs/dbraw/zinc/29/47/63/169294763.db2.gz FZOKDSSCQAFGDX-VIFPVBQESA-N 1 0 148.209 0.695 40 0 ACABRO Nc1ccc2c(c1)CC[NH2+]CC2 21984363 169294969 /nfs/dbraw/zinc/29/49/69/169294969.db2.gz LOXPKSAIAHLVML-UHFFFAOYSA-N 1 0 162.236 0.957 40 0 in-vitro ACABRO Nc1ccc[n+](Cc2ccccn2)c1 28253 169295350 /nfs/dbraw/zinc/29/53/50/169295350.db2.gz VWJXNMHIOIXDIW-UHFFFAOYSA-N 1 0 186.238 1.000 40 0 ACABRO Nc1cc[nH+]c(N)c1N=O 31749343 169299421 /nfs/dbraw/zinc/29/94/21/169299421.db2.gz LAQPTEDHUHMSNW-UHFFFAOYSA-N 1 0 138.130 0.644 40 0 ACABRO Nc1cc[nH+]c(N)c1Cl 71255998 169299637 /nfs/dbraw/zinc/29/96/37/169299637.db2.gz LMXQZFLWOADSEQ-UHFFFAOYSA-N 1 0 143.577 0.899 40 0 ACABRO Nc1cc[nH+]c(N)c1F 39116686 169299778 /nfs/dbraw/zinc/29/97/78/169299778.db2.gz XONLYLKOVYTNSD-UHFFFAOYSA-N 1 0 127.122 0.385 40 0 ACABRO Nc1cccnc1NC1CC[NH2+]CC1 91352100 169299905 /nfs/dbraw/zinc/29/99/05/169299905.db2.gz FKHXBWZAUAFPMI-UHFFFAOYSA-N 1 0 192.266 0.828 40 0 ACABRO Nc1ccnc(C2CC[NH2+]CC2)n1 44122333 169299958 /nfs/dbraw/zinc/29/99/58/169299958.db2.gz SYYHETKIIFTNGY-UHFFFAOYSA-N 1 0 178.239 0.526 40 0 ACABRO Nc1cccnc1N1CCC[NH2+]CC1 71976809 169300138 /nfs/dbraw/zinc/30/01/38/169300138.db2.gz QJTVEQCDKXVSPQ-UHFFFAOYSA-N 1 0 192.266 0.464 40 0 ACABRO Nc1ccnc([C@H]2CC[NH2+]C2)n1 44122287 169300351 /nfs/dbraw/zinc/30/03/51/169300351.db2.gz SCEPUVHYXRCXPJ-LURJTMIESA-N 1 0 164.212 0.136 40 0 ACABRO Nc1cc[nH+]c([C@@H]2CNC(=O)C2)c1 199778862 169300377 /nfs/dbraw/zinc/30/03/77/169300377.db2.gz FTSDROQWEPAIAL-LURJTMIESA-N 1 0 177.207 0.267 40 0 ACABRO Nc1cc[nH+]c([C@H]2CNC(=O)C2)c1 199778840 169300444 /nfs/dbraw/zinc/30/04/44/169300444.db2.gz FTSDROQWEPAIAL-ZCFIWIBFSA-N 1 0 177.207 0.267 40 0 ACABRO Nc1cn(-c2cc[nH+]cc2)nn1 218797241 169300554 /nfs/dbraw/zinc/30/05/54/169300554.db2.gz NXYQQQYRLXGWTI-UHFFFAOYSA-N 1 0 161.168 0.245 40 0 ACABRO Nc1cc[nH+]c([C@@H]2CCNC(=O)C2)c1 199778798 169300705 /nfs/dbraw/zinc/30/07/05/169300705.db2.gz VJJKTUAZRSRRTA-SSDOTTSWSA-N 1 0 191.234 0.657 40 0 ACABRO Nc1cc[nH+]c(NCCCO)c1 43568826 169300839 /nfs/dbraw/zinc/30/08/39/169300839.db2.gz NJXJHPHEACJZJY-UHFFFAOYSA-N 1 0 167.212 0.458 40 0 ACABRO Nc1cc[nH+]c([C@H]2CCNC(=O)C2)c1 199778815 169300927 /nfs/dbraw/zinc/30/09/27/169300927.db2.gz VJJKTUAZRSRRTA-ZETCQYMHSA-N 1 0 191.234 0.657 40 0 ACABRO Nc1cc[nH+]c(NCCO)c1 43568470 169300982 /nfs/dbraw/zinc/30/09/82/169300982.db2.gz KVOVSQLKEUEILK-UHFFFAOYSA-N 1 0 153.185 0.068 40 0 ACABRO Nc1cc[nH+]cc1CCCO 44396107 169301047 /nfs/dbraw/zinc/30/10/47/169301047.db2.gz VPLPZKNECYBNLY-UHFFFAOYSA-N 1 0 152.197 0.589 40 0 ACABRO Nc1ccnc([C@@H]2CC[NH2+]C2)n1 44122282 169301081 /nfs/dbraw/zinc/30/10/81/169301081.db2.gz SCEPUVHYXRCXPJ-ZCFIWIBFSA-N 1 0 164.212 0.136 40 0 ACABRO Nc1c[nH+]c2c(c1)CCN2 18532019 169301602 /nfs/dbraw/zinc/30/16/02/169301602.db2.gz WMHTZQOBYAXSJS-UHFFFAOYSA-N 1 0 135.170 0.632 40 0 ACABRO Nc1cnn(CC[NH+]2CCCC2)c1 50614572 169302801 /nfs/dbraw/zinc/30/28/01/169302801.db2.gz HZRXXVIUUNWSKH-UHFFFAOYSA-N 1 0 180.255 0.561 40 0 ACABRO Nc1c[nH+]ccc1N1CC[C@@H](O)C1 61709366 169302834 /nfs/dbraw/zinc/30/28/34/169302834.db2.gz XLJVXHSUZCBTCB-SSDOTTSWSA-N 1 0 179.223 0.235 40 0 ACABRO Nc1c[nH+]ccc1N1CC[C@H](O)C1 61709365 169303104 /nfs/dbraw/zinc/30/31/04/169303104.db2.gz XLJVXHSUZCBTCB-ZETCQYMHSA-N 1 0 179.223 0.235 40 0 ACABRO Nc1csc2c1CC[NH2+]C2 82406943 169303943 /nfs/dbraw/zinc/30/39/43/169303943.db2.gz OJKDABLZEUOWKC-UHFFFAOYSA-N 1 0 154.238 0.976 40 0 ACABRO Nc1[nH]c2cc(N)c(N)cc2[nH+]1 45820776 169306504 /nfs/dbraw/zinc/30/65/04/169306504.db2.gz WISYLWSACZOHJQ-UHFFFAOYSA-N 1 0 163.184 0.310 40 0 ACABRO Nc1[nH+]c2cc(F)ccc2n1CCO 75947293 169306796 /nfs/dbraw/zinc/30/67/96/169306796.db2.gz VIJOVZTYDCSLLG-UHFFFAOYSA-N 1 0 195.197 0.750 40 0 ACABRO Nc1nc2c(s1)CC[NH2+]CC2 22047189 169307131 /nfs/dbraw/zinc/30/71/31/169307131.db2.gz HJMYDEARHJTQRX-UHFFFAOYSA-N 1 0 169.253 0.414 40 0 in-vitro ACABRO Nc1ncc(C[NH2+]C2CC2)cn1 62717384 169307658 /nfs/dbraw/zinc/30/76/58/169307658.db2.gz ONRLDGPLQYZJPB-UHFFFAOYSA-N 1 0 164.212 0.311 40 0 ACABRO Nc1[nH+]c2ccccc2n1CCO 11920589 169307841 /nfs/dbraw/zinc/30/78/41/169307841.db2.gz PNFIQDGURPIMQE-UHFFFAOYSA-N 1 0 177.207 0.611 40 0 in-vitro ACABRO Nc1nccc2c1CC[NH2+]C2 24624486 169308752 /nfs/dbraw/zinc/30/87/52/169308752.db2.gz ZLWGOPUDEVCLQX-UHFFFAOYSA-N 1 0 149.197 0.310 40 0 in-vitro ACABRO Nc1nccc[n+]1Cc1ccccc1 392299 169308755 /nfs/dbraw/zinc/30/87/55/169308755.db2.gz HSRVNTXNHCVCEG-UHFFFAOYSA-O 1 0 186.238 1.000 40 0 ACABRO Nc1nccnc1C[C@@H]1CCC[NH2+]C1 257276147 169309520 /nfs/dbraw/zinc/30/95/20/169309520.db2.gz NSNDWQKAGSPLNL-QMMMGPOBSA-N 1 0 192.266 0.601 40 0 ACABRO Nc1nccnc1C[C@H]1CCC[NH2+]C1 257276146 169309596 /nfs/dbraw/zinc/30/95/96/169309596.db2.gz NSNDWQKAGSPLNL-MRVPVSSYSA-N 1 0 192.266 0.601 40 0 ACABRO Nc1[nH+]cn2ccccc12 84238757 169310194 /nfs/dbraw/zinc/31/01/94/169310194.db2.gz XJAJIUWYCSBPEP-UHFFFAOYSA-N 1 0 133.154 0.917 40 0 ACABRO Nc1sc(N)c2c1CC[NH2+]C2 44830497 169311465 /nfs/dbraw/zinc/31/14/65/169311465.db2.gz OOEMJHYEAXACSK-UHFFFAOYSA-N 1 0 169.253 0.558 40 0 ACABRO O=C(C1CC1)N1CC2(CC[NH2+]CC2)C1 96157153 169315956 /nfs/dbraw/zinc/31/59/56/169315956.db2.gz AFSRVEFBJMMRSW-UHFFFAOYSA-N 1 0 194.278 0.608 40 0 ACABRO O=C(C1CC1)[C@H]1CCC[NH2+]1 76573857 169315989 /nfs/dbraw/zinc/31/59/89/169315989.db2.gz YWZXDXAPXCGVQK-SSDOTTSWSA-N 1 0 139.198 0.718 40 0 ACABRO O=C(C1CC1)N1CC[C@H]2CC[C@@H](C1)[NH2+]2 96058544 169315990 /nfs/dbraw/zinc/31/59/90/169315990.db2.gz HWUTYHQWWWEANL-ZJUUUORDSA-N 1 0 194.278 0.749 40 0 ACABRO O=C(C1CC1)[C@@H]1CCC[NH2+]1 76573863 169316053 /nfs/dbraw/zinc/31/60/53/169316053.db2.gz YWZXDXAPXCGVQK-ZETCQYMHSA-N 1 0 139.198 0.718 40 0 ACABRO O=C(C(F)F)N1C[C@H]2CC[NH2+][C@H]2C1 96054090 169316058 /nfs/dbraw/zinc/31/60/58/169316058.db2.gz UFGFPVNBVMLUEU-RITPCOANSA-N 1 0 190.193 0.072 40 0 ACABRO O=C(C1CC1)N1C[C@H]2CC[NH2+][C@H]2C1 96054084 169316242 /nfs/dbraw/zinc/31/62/42/169316242.db2.gz BIUMDLRORBAEKH-BDAKNGLRSA-N 1 0 180.251 0.217 40 0 ACABRO O=C(C1CC1)N1C[C@@H]2C[NH2+]C[C@@H]2C1 83824265 169316568 /nfs/dbraw/zinc/31/65/68/169316568.db2.gz OEWOQZPDLZUIGU-DTORHVGOSA-N 1 0 180.251 0.074 40 0 ACABRO O=C(C1CCC1)N1C[C@@H]2C[NH2+]C[C@@H]2C1 83824275 169316932 /nfs/dbraw/zinc/31/69/32/169316932.db2.gz KOMCFJWJRTXMFO-AOOOYVTPSA-N 1 0 194.278 0.464 40 0 ACABRO O=C(CC1CC1)N1C[C@@H]2CC[NH2+]C[C@@H]21 96056679 169317172 /nfs/dbraw/zinc/31/71/72/169317172.db2.gz HXYRMKPWGPWBBA-UWVGGRQHSA-N 1 0 194.278 0.607 40 0 ACABRO O=C(CC1CC1)N1CC[C@H]2C[NH2+]C[C@H]21 49731428 169317298 /nfs/dbraw/zinc/31/72/98/169317298.db2.gz XXCJOVZQHKIUHL-VHSXEESVSA-N 1 0 194.278 0.607 40 0 ACABRO O=C(CC1CC1)N1C[C@H]2CC[NH2+][C@H]2C1 96054089 169317383 /nfs/dbraw/zinc/31/73/83/169317383.db2.gz UJLMQYCGYGVEFV-ZJUUUORDSA-N 1 0 194.278 0.607 40 0 ACABRO O=C(CC1CC[NH2+]CC1)NC1CC1 37981963 169318228 /nfs/dbraw/zinc/31/82/28/169318228.db2.gz KDTHKQZARPATBR-UHFFFAOYSA-N 1 0 182.267 0.655 40 0 ACABRO O=C(CC1CC[NH2+]CC1)NCC1CC1 37981965 169318433 /nfs/dbraw/zinc/31/84/33/169318433.db2.gz YJPAUVSOSBFGMI-UHFFFAOYSA-N 1 0 196.294 0.902 40 0 ACABRO O=C(C[NH2+]C1CC1)NC[C@H]1CCCO1 37387037 169320149 /nfs/dbraw/zinc/32/01/49/169320149.db2.gz WLKILPJMVLQHQT-SECBINFHSA-N 1 0 198.266 0.034 40 0 ACABRO O=C(C[NH2+]C1CC1)N1CCCCC1 19816636 169320515 /nfs/dbraw/zinc/32/05/15/169320515.db2.gz LUCFHZQDXCXENK-UHFFFAOYSA-N 1 0 182.267 0.751 40 0 ACABRO O=C(C[NH2+]C1CC1)N1CCCC1 19400456 169320569 /nfs/dbraw/zinc/32/05/69/169320569.db2.gz GIYFTXSIYOKWRF-UHFFFAOYSA-N 1 0 168.240 0.361 40 0 ACABRO O=C(C[NH2+]C1CC1)c1ccc[nH]1 79438298 169320734 /nfs/dbraw/zinc/32/07/34/169320734.db2.gz KNLSNBWEZGTKLN-UHFFFAOYSA-N 1 0 164.208 0.949 40 0 ACABRO O=C(C[NH2+]C1CC1)NC1CCCC1 19817268 169320818 /nfs/dbraw/zinc/32/08/18/169320818.db2.gz GNAHLKMRUQTNRY-UHFFFAOYSA-N 1 0 182.267 0.797 40 0 ACABRO O=C(C[NH2+]C1CC1)NC[C@@H]1CCCO1 37387038 169320867 /nfs/dbraw/zinc/32/08/67/169320867.db2.gz WLKILPJMVLQHQT-VIFPVBQESA-N 1 0 198.266 0.034 40 0 ACABRO O=C(CO[C@@H]1CCC[NH2+]C1)NC1CC1 19965412 169321424 /nfs/dbraw/zinc/32/14/24/169321424.db2.gz IDDQUXXRHUDZBX-SECBINFHSA-N 1 0 198.266 0.034 40 0 ACABRO O=C(CO[C@H]1CCC[NH2+]C1)NC1CC1 19965413 169322029 /nfs/dbraw/zinc/32/20/29/169322029.db2.gz IDDQUXXRHUDZBX-VIFPVBQESA-N 1 0 198.266 0.034 40 0 ACABRO O=C(C[C@@H]1CCC[NH2+]C1)NC1CC1 54305479 169322071 /nfs/dbraw/zinc/32/20/71/169322071.db2.gz QCWJMAPGSFNCBX-QMMMGPOBSA-N 1 0 182.267 0.655 40 0 ACABRO O=C(C[C@@H]1CCCC[NH2+]1)NC1CC1 96510323 169322172 /nfs/dbraw/zinc/32/21/72/169322172.db2.gz PFUXSTYMAFVAQI-VIFPVBQESA-N 1 0 182.267 0.797 40 0 ACABRO O=C(C[C@@H]1[C@@H]2C[NH2+]C[C@@H]21)N1CCCC1 107253893 169322271 /nfs/dbraw/zinc/32/22/71/169322271.db2.gz GPLFUKVJHINQHQ-ILWJIGKKSA-N 1 0 194.278 0.464 40 0 ACABRO O=C(C[C@H]1CCCC[NH2+]1)NC1CC1 96510324 169322891 /nfs/dbraw/zinc/32/28/91/169322891.db2.gz PFUXSTYMAFVAQI-SECBINFHSA-N 1 0 182.267 0.797 40 0 ACABRO O=C(C[C@H]1CCC[NH2+]C1)NC1CC1 54305477 169323401 /nfs/dbraw/zinc/32/34/01/169323401.db2.gz QCWJMAPGSFNCBX-MRVPVSSYSA-N 1 0 182.267 0.655 40 0 ACABRO O=C(N1CCCC1)C12CC(C[NH2+]1)C2 96252612 169324568 /nfs/dbraw/zinc/32/45/68/169324568.db2.gz IIPYZBITXOWLKF-UHFFFAOYSA-N 1 0 180.251 0.361 40 0 ACABRO O=C(NC1CC1)[C@@H]1C[C@@H]2C[NH2+]C[C@@H]2C1 107802076 169325917 /nfs/dbraw/zinc/32/59/17/169325917.db2.gz ONWHMDCBSLFUJX-PSVAKVPMSA-N 1 0 194.278 0.511 40 0 ACABRO O=C(NC1CCC1)C12CC(C[NH2+]1)C2 96252627 169326464 /nfs/dbraw/zinc/32/64/64/169326464.db2.gz YKWXSIYCOZVEBQ-UHFFFAOYSA-N 1 0 180.251 0.407 40 0 ACABRO O=C(NC1CCC1)[C@H]1C[C@]12CC[NH2+]C2 96075113 169327127 /nfs/dbraw/zinc/32/71/27/169327127.db2.gz XFELTZMZZOPAKL-KOLCDFICSA-N 1 0 194.278 0.655 40 0 ACABRO O=C(NC1CCC1)[C@@H]1C[C@@]12CC[NH2+]C2 96075110 169327216 /nfs/dbraw/zinc/32/72/16/169327216.db2.gz XFELTZMZZOPAKL-GXSJLCMTSA-N 1 0 194.278 0.655 40 0 ACABRO O=C(NC1CCC1)[C@H]1C[C@@]12CC[NH2+]C2 96075111 169327302 /nfs/dbraw/zinc/32/73/02/169327302.db2.gz XFELTZMZZOPAKL-MWLCHTKSSA-N 1 0 194.278 0.655 40 0 ACABRO O=C(NC1CCC1)[C@@H]1C[C@]12CC[NH2+]C2 96075112 169327388 /nfs/dbraw/zinc/32/73/88/169327388.db2.gz XFELTZMZZOPAKL-ONGXEEELSA-N 1 0 194.278 0.655 40 0 ACABRO O=C(NCC[NH+]1CCCCC1)C1CC1 6158128 169328939 /nfs/dbraw/zinc/32/89/39/169328939.db2.gz GDTZIKVZAKNKAR-UHFFFAOYSA-N 1 0 196.294 0.999 40 0 ACABRO O=C(NC[C@H]1CCC[NH2+]C1)C1CC1 44315746 169329766 /nfs/dbraw/zinc/32/97/66/169329766.db2.gz QFMCOSFRSYQCLE-QMMMGPOBSA-N 1 0 182.267 0.512 40 0 ACABRO O=C(NC[C@@H]1CCC[NH2+]C1)C1CC1 44315748 169329790 /nfs/dbraw/zinc/32/97/90/169329790.db2.gz QFMCOSFRSYQCLE-MRVPVSSYSA-N 1 0 182.267 0.512 40 0 ACABRO O=C(N[C@@H]1CC[NH2+]C1)c1cccs1 52093113 169330908 /nfs/dbraw/zinc/33/09/08/169330908.db2.gz LRTJFIIYMAJSMK-SSDOTTSWSA-N 1 0 196.275 0.840 40 0 ACABRO O=C(Nc1cc[nH]n1)C1CC[NH2+]CC1 42414766 169332243 /nfs/dbraw/zinc/33/22/43/169332243.db2.gz TVRJREZXDDKOKX-UHFFFAOYSA-N 1 0 194.238 0.348 40 0 ACABRO O=C(Nc1ccccn1)[C@@H]1CCC[NH2+]1 11754526 169332994 /nfs/dbraw/zinc/33/29/94/169332994.db2.gz RGIPDGUAQWJXED-QMMMGPOBSA-N 1 0 191.234 0.772 40 0 ACABRO [NH3+]C[C@H]1CCc2cccnc2O1 79601478 169217046 /nfs/dbraw/zinc/21/70/46/169217046.db2.gz LIFDZYGZQFXJNP-MRVPVSSYSA-N 1 0 164.208 0.734 40 0 ACABRO [NH3+]C[C@H]1C[C@H]2CC[C@@H]1O2 20135928 169217446 /nfs/dbraw/zinc/21/74/46/169217446.db2.gz HOGOLKHCHFSFKN-QYNIQEEDSA-N 1 0 127.187 0.513 40 0 ACABRO [NH3+]C[C@H]1CCc2n[nH]cc2C1 39133740 169217449 /nfs/dbraw/zinc/21/74/49/169217449.db2.gz WHACGQRDMGNJBO-LURJTMIESA-N 1 0 151.213 0.473 40 0 ACABRO [NH3+]C[C@H]1C[C@H]1C1CC1 54587165 169217522 /nfs/dbraw/zinc/21/75/22/169217522.db2.gz BYYWMKYHSJUWJR-RQJHMYQMSA-N 1 0 111.188 0.991 40 0 ACABRO [NH3+]C[C@H]1CCc2c[nH]nc2C1 82407968 169217529 /nfs/dbraw/zinc/21/75/29/169217529.db2.gz KTWWCKRURHCDNP-LURJTMIESA-N 1 0 151.213 0.473 40 0 ACABRO [NH3+]C[C@H]1COc2cc(O)ccc2C1 64874257 169217537 /nfs/dbraw/zinc/21/75/37/169217537.db2.gz AZXQBPPRVAUDMS-ZETCQYMHSA-N 1 0 179.219 0.902 40 0 ACABRO [NH3+]C[C@H]1CCc2oncc2C1 82407742 169217554 /nfs/dbraw/zinc/21/75/54/169217554.db2.gz RZMDXAPRYHRLBH-LURJTMIESA-N 1 0 152.197 0.738 40 0 ACABRO [NH3+]C[C@H]1C[C@@H]1C1CC1 54587167 169217555 /nfs/dbraw/zinc/21/75/55/169217555.db2.gz BYYWMKYHSJUWJR-RNFRBKRXSA-N 1 0 111.188 0.991 40 0 ACABRO [NH3+]C[C@H]1COc2cnccc21 24320101 169217584 /nfs/dbraw/zinc/21/75/84/169217584.db2.gz XNBCAYWMCFSGNW-LURJTMIESA-N 1 0 150.181 0.516 40 0 in-vitro ACABRO [NH3+]C[C@H]1CNc2ccccc2[C@@H]1O 68590325 169217612 /nfs/dbraw/zinc/21/76/12/169217612.db2.gz QJXPXNZHNRFPCE-OIBJUYFYSA-N 1 0 178.235 0.720 40 0 ACABRO [NH3+]C[C@H]1CCc2cnoc2C1 82407688 169217627 /nfs/dbraw/zinc/21/76/27/169217627.db2.gz FHLAZHCMMWAMGF-LURJTMIESA-N 1 0 152.197 0.738 40 0 ACABRO [NH3+]C[C@H]1CC[C@H]1CF 82163065 169217753 /nfs/dbraw/zinc/21/77/53/169217753.db2.gz XSNOQHJFYRWETK-NTSWFWBYSA-N 1 0 117.167 0.941 40 0 ACABRO [NH3+]C[C@H]1Cc2ccccc2S1(=O)=O 20381009 169218015 /nfs/dbraw/zinc/21/80/15/169218015.db2.gz PSWWOKCPCJRTSF-MRVPVSSYSA-N 1 0 197.259 0.344 40 0 ACABRO O=C([C@@H]1CCC[NH2+]1)C(F)(F)F 59799539 169361545 /nfs/dbraw/zinc/36/15/45/169361545.db2.gz RADLWLGXRWWBBG-BYPYZUCNSA-N 1 0 167.130 0.870 40 0 ACABRO O=C([C@@H]1C[C@@]12CC[NH2+]C2)N1CCCC1 96227080 169361556 /nfs/dbraw/zinc/36/15/56/169361556.db2.gz DKRWOEDPNJZVNW-GXSJLCMTSA-N 1 0 194.278 0.608 40 0 ACABRO O=C([C@H]1CCC[NH2+]1)C(F)(F)F 76595728 169361821 /nfs/dbraw/zinc/36/18/21/169361821.db2.gz RADLWLGXRWWBBG-SCSAIBSYSA-N 1 0 167.130 0.870 40 0 ACABRO O=C([C@@H]1C[C@]12CC[NH2+]C2)N1CCCC1 96227082 169361988 /nfs/dbraw/zinc/36/19/88/169361988.db2.gz DKRWOEDPNJZVNW-ONGXEEELSA-N 1 0 194.278 0.608 40 0 ACABRO O=C([C@H]1C[C@@]12CC[NH2+]C2)N1CCCC1 96227081 169362657 /nfs/dbraw/zinc/36/26/57/169362657.db2.gz DKRWOEDPNJZVNW-MWLCHTKSSA-N 1 0 194.278 0.608 40 0 ACABRO O=C([C@H]1C[C@]12CC[NH2+]C2)N1CCCC1 96227083 169362922 /nfs/dbraw/zinc/36/29/22/169362922.db2.gz DKRWOEDPNJZVNW-KOLCDFICSA-N 1 0 194.278 0.608 40 0 ACABRO O=C(c1ccccn1)C1C[NH2+]C1 149500087 169363474 /nfs/dbraw/zinc/36/34/74/169363474.db2.gz NDUDKHVDZNIGIX-UHFFFAOYSA-N 1 0 162.192 0.484 40 0 ACABRO O=C(c1ccco1)N1CCC12C[NH2+]C2 96241271 169363780 /nfs/dbraw/zinc/36/37/80/169363780.db2.gz VOAGXFZHZWVWNB-UHFFFAOYSA-N 1 0 192.218 0.468 40 0 ACABRO O=C(c1ccco1)N1C[C@H]2C[NH2+][C@H]2C1 96082948 169363938 /nfs/dbraw/zinc/36/39/38/169363938.db2.gz MUJPBOKHBHSIEZ-SFYZADRCSA-N 1 0 192.218 0.323 40 0 ACABRO O=C1CC2=C(CC[NH2+]C2)S1 100068160 169368449 /nfs/dbraw/zinc/36/84/49/169368449.db2.gz WLKLAHLNIGTZHO-UHFFFAOYSA-N 1 0 155.222 0.897 40 0 ACABRO O=C1CCC(=O)C12CC[NH2+]CC2 1729719 169369543 /nfs/dbraw/zinc/36/95/43/169369543.db2.gz DXSVIVLMRAWPIM-UHFFFAOYSA-N 1 0 167.208 0.288 40 0 ACABRO O=C1CCCN1[C@@H]1CCC[NH2+]CC1 43830081 169371247 /nfs/dbraw/zinc/37/12/47/169371247.db2.gz JCXQALFSGBDTKX-SECBINFHSA-N 1 0 182.267 0.751 40 0 ACABRO O=C1CCCN1[C@H]1CCC[NH2+]CC1 43830077 169371750 /nfs/dbraw/zinc/37/17/50/169371750.db2.gz JCXQALFSGBDTKX-VIFPVBQESA-N 1 0 182.267 0.751 40 0 ACABRO O=C1CCC[C@@H]([C@H]2CCCC[NH2+]2)N1 85385329 169371789 /nfs/dbraw/zinc/37/17/89/169371789.db2.gz GWZUFBUPTHVQJY-BDAKNGLRSA-N 1 0 182.267 0.797 40 0 ACABRO O=C1CCC[N@@H+]2CCC[C@H]12 38540708 169371794 /nfs/dbraw/zinc/37/17/94/169371794.db2.gz PVKISQBVVUHMDY-SSDOTTSWSA-N 1 0 139.198 0.814 40 0 in-vitro ACABRO O=C1CCCN(C2CC2)C1 18880722 169371972 /nfs/dbraw/zinc/37/19/72/169371972.db2.gz PBAZGNIGXUXWPD-UHFFFAOYSA-N 1 0 139.198 0.814 40 0 ACABRO O=C1CCC[C@@H]([C@@H]2CCCC[NH2+]2)N1 85385323 169372104 /nfs/dbraw/zinc/37/21/04/169372104.db2.gz GWZUFBUPTHVQJY-IUCAKERBSA-N 1 0 182.267 0.797 40 0 ACABRO O=C1CCC[N@@H+]2CCC[C@@H]12 38540710 169372129 /nfs/dbraw/zinc/37/21/29/169372129.db2.gz PVKISQBVVUHMDY-ZETCQYMHSA-N 1 0 139.198 0.814 40 0 in-vitro ACABRO O=C1CCC[C@@]12CCC[NH2+]2 76573841 169372461 /nfs/dbraw/zinc/37/24/61/169372461.db2.gz LTOHVYIUHGWICI-MRVPVSSYSA-N 1 0 139.198 0.862 40 0 ACABRO O=C1CCC[C@@]2(CCC[NH2+]C2)N1 83270778 169372610 /nfs/dbraw/zinc/37/26/10/169372610.db2.gz ZXOZWAVLVOSZSB-VIFPVBQESA-N 1 0 168.240 0.409 40 0 ACABRO O=C1CCC[C@H]([C@H]2CCCC[NH2+]2)N1 85385346 169372834 /nfs/dbraw/zinc/37/28/34/169372834.db2.gz GWZUFBUPTHVQJY-RKDXNWHRSA-N 1 0 182.267 0.797 40 0 ACABRO O=C1CCC[C@]2(CCC[NH2+]C2)N1 83270779 169372845 /nfs/dbraw/zinc/37/28/45/169372845.db2.gz ZXOZWAVLVOSZSB-SECBINFHSA-N 1 0 168.240 0.409 40 0 ACABRO O=C1CCC[C@H]([C@@H]2CCCC[NH2+]2)N1 85385340 169372894 /nfs/dbraw/zinc/37/28/94/169372894.db2.gz GWZUFBUPTHVQJY-DTWKUNHWSA-N 1 0 182.267 0.797 40 0 ACABRO O=C1CCC[C@]12CCC[NH2+]2 76573845 169373057 /nfs/dbraw/zinc/37/30/57/169373057.db2.gz LTOHVYIUHGWICI-QMMMGPOBSA-N 1 0 139.198 0.862 40 0 ACABRO O=C1CC[N@@H+]2CCC[C@@H]1C2 1621724 169373612 /nfs/dbraw/zinc/37/36/12/169373612.db2.gz SAFJJNGLNXXSMQ-SSDOTTSWSA-N 1 0 139.198 0.671 40 0 ACABRO O=C1CC[NH2+]C[C@H]1CC1CC1 83324239 169373884 /nfs/dbraw/zinc/37/38/84/169373884.db2.gz YZYUPDOJXCDGBS-MRVPVSSYSA-N 1 0 153.225 0.965 40 0 ACABRO O=C1CC[NH2+]C[C@@H]1CC1CC1 83324242 169374009 /nfs/dbraw/zinc/37/40/09/169374009.db2.gz YZYUPDOJXCDGBS-QMMMGPOBSA-N 1 0 153.225 0.965 40 0 ACABRO O=C1CC[N@@H+]2CCCC[C@@H]2CN1 104926425 169374025 /nfs/dbraw/zinc/37/40/25/169374025.db2.gz MOWLEXKKXZDYEI-MRVPVSSYSA-N 1 0 168.240 0.361 40 0 ACABRO O=C1CC[NH2+]C2(CC2)C1 82411460 169374247 /nfs/dbraw/zinc/37/42/47/169374247.db2.gz RUDKHYCQERSGGC-UHFFFAOYSA-N 1 0 125.171 0.472 40 0 ACABRO O=C1CC[N@@H+]2CCCC[C@H]2CN1 104926419 169374300 /nfs/dbraw/zinc/37/43/00/169374300.db2.gz MOWLEXKKXZDYEI-QMMMGPOBSA-N 1 0 168.240 0.361 40 0 ACABRO O=C1CC[C@@H]2[NH2+]CCC[C@@H]2N1 96028603 169375289 /nfs/dbraw/zinc/37/52/89/169375289.db2.gz NOACTADOMYCZDQ-BQBZGAKWSA-N 1 0 154.213 0.017 40 0 ACABRO O=C1CC[C@@H]2[NH2+]CCC[C@H]2N1 96028602 169375423 /nfs/dbraw/zinc/37/54/23/169375423.db2.gz NOACTADOMYCZDQ-NKWVEPMBSA-N 1 0 154.213 0.017 40 0 ACABRO O=C1CC[C@H](C2CC[NH2+]CC2)N1 33359052 169375610 /nfs/dbraw/zinc/37/56/10/169375610.db2.gz JNAGISRCBHJAKH-MRVPVSSYSA-N 1 0 168.240 0.265 40 0 ACABRO O=C1CC[C@@H]2CC[C@H]1[NH2+]2 1584440 169375852 /nfs/dbraw/zinc/37/58/52/169375852.db2.gz YCJKSIIIDRILDS-NTSWFWBYSA-N 1 0 125.171 0.470 40 0 ACABRO O=C1CC[C@@]2(CCC[NH2+]C2)N1 95080073 169375859 /nfs/dbraw/zinc/37/58/59/169375859.db2.gz DTYVGTMMVDMEFH-MRVPVSSYSA-N 1 0 154.213 0.019 40 0 ACABRO O=C1CC[C@H]2[NH2+]CCC[C@H]2N1 96028600 169376381 /nfs/dbraw/zinc/37/63/81/169376381.db2.gz NOACTADOMYCZDQ-RNFRBKRXSA-N 1 0 154.213 0.017 40 0 ACABRO O=C1CC[C@H]2[NH2+]CCC[C@@H]2N1 96028601 169376383 /nfs/dbraw/zinc/37/63/83/169376383.db2.gz NOACTADOMYCZDQ-RQJHMYQMSA-N 1 0 154.213 0.017 40 0 ACABRO O=C1CC[C@]2(CCC[NH2+]C2)N1 95080074 169376424 /nfs/dbraw/zinc/37/64/24/169376424.db2.gz DTYVGTMMVDMEFH-QMMMGPOBSA-N 1 0 154.213 0.019 40 0 ACABRO O=C1CC[C@H]2CC[C@@H]1[NH2+]2 1584441 169376625 /nfs/dbraw/zinc/37/66/25/169376625.db2.gz YCJKSIIIDRILDS-RITPCOANSA-N 1 0 125.171 0.470 40 0 ACABRO O=C1CC[N+]2=C1CC=C2 101409677 169376632 /nfs/dbraw/zinc/37/66/32/169376632.db2.gz VNTNMVWXODVURX-UHFFFAOYSA-N 1 0 122.147 0.330 40 0 ACABRO O=C1CC[C@H]2[C@@H](CC[N@@H+]2CC2CC2)N1 96056456 169376799 /nfs/dbraw/zinc/37/67/99/169376799.db2.gz SHSVNFZZICRCTC-ZJUUUORDSA-N 1 0 194.278 0.749 40 0 ACABRO O=C1C[C@H]2C[NH2+][C@@H](C1)C2 95093289 169383073 /nfs/dbraw/zinc/38/30/73/169383073.db2.gz YKHKXSSNUGYASF-NTSWFWBYSA-N 1 0 125.171 0.327 40 0 ACABRO O=C1N(CC2CC2)CC12CC[NH2+]CC2 96202864 169383751 /nfs/dbraw/zinc/38/37/51/169383751.db2.gz XFQUHZFPILMZMD-UHFFFAOYSA-N 1 0 194.278 0.608 40 0 ACABRO O=C1NCCC[C@@H]1[NH2+]C[C@@H]1CCCO1 50396498 169384939 /nfs/dbraw/zinc/38/49/39/169384939.db2.gz DNOCPWQCCDOLQN-IUCAKERBSA-N 1 0 198.266 0.034 40 0 ACABRO O=C1NCCC[C@@H]1[NH2+]C[C@H]1CCCO1 50396500 169385015 /nfs/dbraw/zinc/38/50/15/169385015.db2.gz DNOCPWQCCDOLQN-BDAKNGLRSA-N 1 0 198.266 0.034 40 0 ACABRO O=C1NCCC[C@H]1[NH2+]C[C@H]1CCCO1 50396501 169385796 /nfs/dbraw/zinc/38/57/96/169385796.db2.gz DNOCPWQCCDOLQN-RKDXNWHRSA-N 1 0 198.266 0.034 40 0 ACABRO O=C1NCCC[C@H]1[NH2+]C[C@@H]1CCCO1 50396499 169386315 /nfs/dbraw/zinc/38/63/15/169386315.db2.gz DNOCPWQCCDOLQN-DTWKUNHWSA-N 1 0 198.266 0.034 40 0 ACABRO O=C1NC[C@H]2C[N@@H+](C3CCC3)CCN12 85436134 169387012 /nfs/dbraw/zinc/38/70/12/169387012.db2.gz UWKRZQSWUYGMFF-VIFPVBQESA-N 1 0 195.266 0.248 40 0 biogenic,in-vitro ACABRO O=C1NC[C@H]2C[N@H+](CC3CC3)CCN12 85436144 169387227 /nfs/dbraw/zinc/38/72/27/169387227.db2.gz LLSHBTFNDJZAGO-VIFPVBQESA-N 1 0 195.266 0.106 40 0 biogenic,in-vitro ACABRO O=C1Nc2ccccc2[C@H]2C[NH2+]C[C@H]12 66354617 169390844 /nfs/dbraw/zinc/39/08/44/169390844.db2.gz SVVRUBYEHXZLPQ-BDAKNGLRSA-N 1 0 188.230 0.942 40 0 ACABRO O=C1OCC[C@@]12CCC[NH2+]C2 95080206 169391448 /nfs/dbraw/zinc/39/14/48/169391448.db2.gz BKRAWQQXRQMLTH-MRVPVSSYSA-N 1 0 155.197 0.303 40 0 ACABRO O=C1OCCN1CCC1CC[NH2+]CC1 41671412 169391543 /nfs/dbraw/zinc/39/15/43/169391543.db2.gz RIAQTCKAVSVRNG-UHFFFAOYSA-N 1 0 198.266 0.828 40 0 ACABRO O=C1OCC[C@]12CCC[NH2+]C2 95080207 169391891 /nfs/dbraw/zinc/39/18/91/169391891.db2.gz BKRAWQQXRQMLTH-QMMMGPOBSA-N 1 0 155.197 0.303 40 0 ACABRO O=C1[C@H]2CC[C@@H]1C[NH2+]C2 39095783 169393366 /nfs/dbraw/zinc/39/33/66/169393366.db2.gz LKWRGVRWBYLOFM-OLQVQODUSA-N 1 0 125.171 0.185 40 0 ACABRO O=c1[nH]ccn1C1CC[NH2+]CC1 20440622 169417467 /nfs/dbraw/zinc/41/74/67/169417467.db2.gz ZYKUMBAVXKKVKL-UHFFFAOYSA-N 1 0 167.212 0.101 40 0 ACABRO OC1CC[NH+]([C@@H]2CCC[C@@H]2O)CC1 37489674 169422295 /nfs/dbraw/zinc/42/22/95/169422295.db2.gz BBKNTCXCGBETJJ-ZJUUUORDSA-N 1 0 185.267 0.357 40 0 ACABRO OC1CC[NH+]([C@H]2CCCC[C@H]2O)CC1 37490936 169422622 /nfs/dbraw/zinc/42/26/22/169422622.db2.gz RCJKIFBUMNHFFK-WDEREUQCSA-N 1 0 199.294 0.747 40 0 ACABRO OCC1CCN([C@@H]2CC[NH2+]C2)CC1 31996684 169423967 /nfs/dbraw/zinc/42/39/67/169423967.db2.gz RZZALIUJBFYMDQ-SNVBAGLBSA-N 1 0 184.283 0.053 40 0 ACABRO OCCC1CC[NH+](CCO)CC1 15442193 169424560 /nfs/dbraw/zinc/42/45/60/169424560.db2.gz FYUUJRJXBDQPCJ-UHFFFAOYSA-N 1 0 173.256 0.073 40 0 ACABRO OCCCC[NH2+]C1CCOCC1 43445503 169425071 /nfs/dbraw/zinc/42/50/71/169425071.db2.gz SFJRBAUVSVDRRB-UHFFFAOYSA-N 1 0 173.256 0.528 40 0 ACABRO OCCC[NH2+][C@H]1CCCSC1 61572187 169426021 /nfs/dbraw/zinc/42/60/21/169426021.db2.gz GHDBFSVZHUJWDP-QMMMGPOBSA-N 1 0 175.297 0.854 40 0 ACABRO OCCNC1=[NH+]CCCCC1 40163975 169427496 /nfs/dbraw/zinc/42/74/96/169427496.db2.gz QIMNDLYGKFKNDM-UHFFFAOYSA-N 1 0 156.229 0.541 40 0 ACABRO OCC[NH2+]CCC1CC1 83894487 169428520 /nfs/dbraw/zinc/42/85/20/169428520.db2.gz RATRMLQDLWFDKL-UHFFFAOYSA-N 1 0 129.203 0.368 40 0 ACABRO OCC[NH2+]C[C@@H]1C[C@H]2C=C[C@@H]1C2 4454480 169428583 /nfs/dbraw/zinc/42/85/83/169428583.db2.gz VVQJETZGBWTNJT-AEJSXWLSSA-N 1 0 167.252 0.781 40 0 ACABRO OCCOCC[NH2+]C1CCC1 44480503 169428903 /nfs/dbraw/zinc/42/89/03/169428903.db2.gz VHHCLVLPRXXFCQ-UHFFFAOYSA-N 1 0 159.229 0.137 40 0 in-vitro ACABRO OCC[C@]1(c2ccccn2)CC[NH2+]C1 49587239 169429441 /nfs/dbraw/zinc/42/94/41/169429441.db2.gz VSUWWLTVSILUNB-LLVKDONJSA-N 1 0 192.262 0.695 40 0 ACABRO OCCn1cc2c(n1)C[C@H]1CC[C@@H]2[NH2+]1 96510259 169430210 /nfs/dbraw/zinc/43/02/10/169430210.db2.gz HXZZASSBILMVQW-APPZFPTMSA-N 1 0 193.250 0.225 40 0 ACABRO OCCn1cc2c(n1)C[C@@H]1CC[C@H]2[NH2+]1 96510260 169430646 /nfs/dbraw/zinc/43/06/46/169430646.db2.gz HXZZASSBILMVQW-IONNQARKSA-N 1 0 193.250 0.225 40 0 ACABRO OC[C@@H]1CCC[N@@H+]2CCC[C@@H]12 14616441 169432436 /nfs/dbraw/zinc/43/24/36/169432436.db2.gz DATGBSBEMJWBMW-IUCAKERBSA-N 1 0 155.241 0.853 40 0 in-vitro ACABRO OC[C@H]1C[NH2+]C[C@H]1c1ccccc1 39597567 169435017 /nfs/dbraw/zinc/43/50/17/169435017.db2.gz MMDOXIYRYUVGPQ-MNOVXSKESA-N 1 0 177.247 0.982 40 0 ACABRO OC[C@H]1CC[NH2+]C[C@H]1C(F)(F)F 199714788 169435047 /nfs/dbraw/zinc/43/50/47/169435047.db2.gz MRSVGXPIIQONNY-PHDIDXHHSA-N 1 0 183.173 0.767 40 0 ACABRO OC[C@H]1C[NH2+]C[C@H]1C(F)(F)F 79571433 169435431 /nfs/dbraw/zinc/43/54/31/169435431.db2.gz FTCZDLFPXLYLEE-RFZPGFLSSA-N 1 0 169.146 0.377 40 0 ACABRO OC[C@]12CCCC[C@H]1C[NH2+]C2 71788731 169437282 /nfs/dbraw/zinc/43/72/82/169437282.db2.gz HKTBIXJIDRLJOD-DTWKUNHWSA-N 1 0 155.241 0.759 40 0 ACABRO O[C@@H]1CCC[C@H]1[NH2+]CC1CC1 37689615 169444848 /nfs/dbraw/zinc/44/48/48/169444848.db2.gz UDSNGPOMJHQQCZ-RKDXNWHRSA-N 1 0 155.241 0.899 40 0 ACABRO O[C@@H]1CC[N@@H+](C2CCCC2)C1 61708107 169444946 /nfs/dbraw/zinc/44/49/46/169444946.db2.gz BGHMBQDVMFINMV-SECBINFHSA-N 1 0 155.241 0.996 40 0 ACABRO O[C@@H]1COC[C@@H]1[NH2+]C1CCCCC1 37872796 169447328 /nfs/dbraw/zinc/44/73/28/169447328.db2.gz GXTGMNFBWMYHQC-VHSXEESVSA-N 1 0 185.267 0.668 40 0 ACABRO O[C@H]1CC[C@@H]2[NH2+]CCC[C@@H]2C1 4984019 169453460 /nfs/dbraw/zinc/45/34/60/169453460.db2.gz QMQARUHERXCTNJ-VGMNWLOBSA-N 1 0 155.241 0.899 40 0 ACABRO O[C@H]1C[NH2+]C[C@H]1Oc1ccccc1 39418231 169454161 /nfs/dbraw/zinc/45/41/61/169454161.db2.gz KSSRVICONDWLSU-VHSXEESVSA-N 1 0 179.219 0.398 40 0 ACABRO O[C@H]1COC[C@H]1[NH2+]C1CCCCC1 37872793 169454225 /nfs/dbraw/zinc/45/42/25/169454225.db2.gz GXTGMNFBWMYHQC-ZJUUUORDSA-N 1 0 185.267 0.668 40 0 ACABRO O[C@H]1C[NH2+]CCc2sccc21 35975661 169454449 /nfs/dbraw/zinc/45/44/49/169454449.db2.gz DDPZHHCKZWIJJB-ZETCQYMHSA-N 1 0 169.249 0.927 40 0 ACABRO c1cc(C[C@H]2C[NH2+]CCO2)ccn1 83963959 169471140 /nfs/dbraw/zinc/47/11/40/169471140.db2.gz CHZMFVJBVUYAPZ-JTQLQIEISA-N 1 0 178.235 0.613 40 0 ACABRO c1cc(N2C[C@@H]3C[NH2+]C[C@@H]3C2)ncn1 85283579 169471314 /nfs/dbraw/zinc/47/13/14/169471314.db2.gz LFWSZTKFMMDFGI-DTORHVGOSA-N 1 0 190.250 0.132 40 0 ACABRO c1cc([C@H]2C[NH2+]CCCO2)n[nH]1 82852971 169472340 /nfs/dbraw/zinc/47/23/40/169472340.db2.gz FMCOQMIXLBUNSG-MRVPVSSYSA-N 1 0 167.212 0.461 40 0 ACABRO c1cnc(CC2C[NH2+]C2)nc1 104701730 169482013 /nfs/dbraw/zinc/48/20/13/169482013.db2.gz UTALBSXROBFNSI-UHFFFAOYSA-N 1 0 149.197 0.239 40 0 ACABRO c1cnc(NCC2CC[NH2+]CC2)nc1 35259158 169482350 /nfs/dbraw/zinc/48/23/50/169482350.db2.gz RYUCGGGAQDYSMJ-UHFFFAOYSA-N 1 0 192.266 0.888 40 0 ACABRO c1cnn(CC[NH+]2CCCC2)c1 70162795 169483972 /nfs/dbraw/zinc/48/39/72/169483972.db2.gz HDQRZIGPRFEDSH-UHFFFAOYSA-N 1 0 165.240 0.979 40 0 ACABRO c1cncc(OC[C@H]2CC[NH2+]2)c1 18377 169484344 /nfs/dbraw/zinc/48/43/44/169484344.db2.gz XKFMBGWHHBCWCD-MRVPVSSYSA-N 1 0 164.208 0.822 40 0 in-vitro ACABRO c1cnnc(C2C[NH2+]C2)c1 23894235 169484467 /nfs/dbraw/zinc/48/44/67/169484467.db2.gz YOMAPICHBJCGTP-UHFFFAOYSA-N 1 0 135.170 0.163 40 0 ACABRO c1cnnc(N[C@@H]2CC[NH2+]C2)c1 52831601 169484533 /nfs/dbraw/zinc/48/45/33/169484533.db2.gz QKFGSWLKXQZSRJ-SSDOTTSWSA-N 1 0 164.212 0.250 40 0 ACABRO c1cnn(CC2CC[NH2+]CC2)n1 108285947 169484647 /nfs/dbraw/zinc/48/46/47/169484647.db2.gz LMGOADGFMIASQW-UHFFFAOYSA-N 1 0 166.228 0.278 40 0 ACABRO c1cnnc([C@H]2CC[NH2+]CCO2)c1 82871439 169484675 /nfs/dbraw/zinc/48/46/75/169484675.db2.gz JZOFAQMVQQBHKC-SECBINFHSA-N 1 0 179.223 0.528 40 0 ACABRO c1ncc([C@H]2CC[NH2+]CCO2)cn1 82871354 169489775 /nfs/dbraw/zinc/48/97/75/169489775.db2.gz NJNAGFVOOHECHL-SECBINFHSA-N 1 0 179.223 0.528 40 0 ACABRO C[NH2+][C@H]1CCOC[C@H]1F 144825084 344029888 /nfs/dbraw/zinc/02/98/88/344029888.db2.gz KNIHUQZEHNEUHH-RITPCOANSA-N 1 0 133.166 0.333 40 0 ACABRO C[NH2+][C@@H]1CCOC[C@H]1F 144824875 344029890 /nfs/dbraw/zinc/02/98/90/344029890.db2.gz KNIHUQZEHNEUHH-PHDIDXHHSA-N 1 0 133.166 0.333 40 0 ACABRO CC(C)(C)CC[N@@H+]1CCNC(=O)C1 145240634 344031727 /nfs/dbraw/zinc/03/17/27/344031727.db2.gz IPWCQRNVBMGSMI-UHFFFAOYSA-N 1 0 184.283 0.854 40 0 ACABRO CC[n+]1ccncc1 1595132 170998469 /nfs/dbraw/zinc/99/84/69/170998469.db2.gz AAPAEJHNLLHUMB-UHFFFAOYSA-N 1 0 109.152 0.389 40 0 ACABRO O=C1CN(Cc2ccccc2)N=[O+]1 1682005 171000264 /nfs/dbraw/zinc/00/02/64/171000264.db2.gz GUBQLELJVCXLMV-UHFFFAOYSA-O 1 0 177.183 0.716 40 0 ACABRO O=[N+]1CCCC1 1706680 171001388 /nfs/dbraw/zinc/00/13/88/171001388.db2.gz SIZSLAYQYNQFCH-UHFFFAOYSA-N 1 0 85.106 0.361 40 0 ACABRO CCn1c[n+](-c2ccc(C)cc2)nn1 1703403 171001606 /nfs/dbraw/zinc/00/16/06/171001606.db2.gz OVZZJPJPWYLVHO-UHFFFAOYSA-N 1 0 189.242 0.883 40 0 ACABRO CC(=O)OC/C=C/C[NH+](C)C 1719721 171001942 /nfs/dbraw/zinc/00/19/42/171001942.db2.gz GSOGOMUQVNWLQE-SNAWJCMRSA-N 1 0 157.213 0.667 40 0 ACABRO CC(=O)OCC1=CCC[N@@H+](C)C1 1719725 171002372 /nfs/dbraw/zinc/00/23/72/171002372.db2.gz FFPZXKDLAYXUJY-UHFFFAOYSA-N 1 0 169.224 0.811 40 0 ACABRO CC1(C)OC(=O)C[C@@H]1CC[NH3+] 1747461 171002377 /nfs/dbraw/zinc/00/23/77/171002377.db2.gz KOBOVULAOYQRNM-LURJTMIESA-N 1 0 157.213 0.677 40 0 ACABRO c1cc(C2=[NH+]CCCN2)ccn1 2172354 171004683 /nfs/dbraw/zinc/00/46/83/171004683.db2.gz JNICTRSIUQTZNS-UHFFFAOYSA-N 1 0 161.208 0.822 40 0 ACABRO O=c1oc2cccc[n+]2s1 2504676 171005471 /nfs/dbraw/zinc/00/54/71/171005471.db2.gz BRVLNNNCVSZJIP-UHFFFAOYSA-N 1 0 154.170 0.440 40 0 ACABRO CC(=O)OC1CC[NH+](C)CC1 2583792 171008761 /nfs/dbraw/zinc/00/87/61/171008761.db2.gz RWPYOAUYOSFJQV-UHFFFAOYSA-N 1 0 157.213 0.644 40 0 ACABRO c1cncc(OC[C@@H]2CC[NH2+]2)c1 3805142 171010264 /nfs/dbraw/zinc/01/02/64/171010264.db2.gz XKFMBGWHHBCWCD-QMMMGPOBSA-N 1 0 164.208 0.822 40 0 in-vivo ACABRO Cn1cc(Cl)[s+]n1 3844512 171010274 /nfs/dbraw/zinc/01/02/74/171010274.db2.gz YSNPQGQIKAYJQP-UHFFFAOYSA-N 1 0 135.599 0.621 40 0 ACABRO [NH3+]C[C@]12CC[C@H](CC(=O)C1)O2 3851592 171010310 /nfs/dbraw/zinc/01/03/10/171010310.db2.gz FJYINJAFKNSPJK-SFYZADRCSA-N 1 0 155.197 0.226 40 0 ACABRO CC1(C)OC(=O)C[C@H]1CC[NH3+] 4683207 171013562 /nfs/dbraw/zinc/01/35/62/171013562.db2.gz KOBOVULAOYQRNM-ZCFIWIBFSA-N 1 0 157.213 0.677 40 0 ACABRO CN(C)C(=O)O[C@@H]1CCC[N@H+](C)C1 5065122 171014926 /nfs/dbraw/zinc/01/49/26/171014926.db2.gz AOZLXUSJCLULOD-MRVPVSSYSA-N 1 0 186.255 0.779 40 0 ACABRO CC(=O)OC12CC[NH+](CC1)CC2 5161181 171015614 /nfs/dbraw/zinc/01/56/14/171015614.db2.gz XTKZIFBRSPNTJD-UHFFFAOYSA-N 1 0 169.224 0.788 40 0 ACABRO [NH3+]CC1=CCCCO1 5188312 171016301 /nfs/dbraw/zinc/01/63/01/171016301.db2.gz DVOBWGYOTJOCAJ-UHFFFAOYSA-N 1 0 113.160 0.639 40 0 ACABRO CNc1ccc(N)cc1N 5929124 171019194 /nfs/dbraw/zinc/01/91/94/171019194.db2.gz VILHLCVBOALKHX-UHFFFAOYSA-N 1 0 137.186 0.893 40 0 ACABRO O=C1CC[N@@H+]2CCC[C@H]1C2 5849947 171019216 /nfs/dbraw/zinc/01/92/16/171019216.db2.gz SAFJJNGLNXXSMQ-ZETCQYMHSA-N 1 0 139.198 0.671 40 0 in-vitro ACABRO [NH3+]Cc1ccc2cc[nH]c(=O)c2c1 6737458 171020489 /nfs/dbraw/zinc/02/04/89/171020489.db2.gz FBOWJHZNHMRKKV-UHFFFAOYSA-N 1 0 174.203 0.987 40 0 ACABRO S=c1[nH]cnc2c1C[NH2+]C2 6585419 171020625 /nfs/dbraw/zinc/02/06/25/171020625.db2.gz HBGGGDWBTAIHTP-UHFFFAOYSA-N 1 0 153.210 0.369 40 0 ACABRO COc1ccccc1CNC(=O)C[NH3+] 11956691 171024477 /nfs/dbraw/zinc/02/44/77/171024477.db2.gz PICWHHPJIJODTF-UHFFFAOYSA-N 1 0 194.234 0.270 40 0 ACABRO Cc1ccccc1CNC(=O)[C@H](C)[NH3+] 11957401 171024694 /nfs/dbraw/zinc/02/46/94/171024694.db2.gz QFWLRMOBYLVBGN-VIFPVBQESA-N 1 0 192.262 0.958 40 0 ACABRO COc1ccccc1C[C@H](C[NH3+])CO 11978449 171024719 /nfs/dbraw/zinc/02/47/19/171024719.db2.gz YBRIUVGTPKCKEU-SECBINFHSA-N 1 0 195.262 0.805 40 0 ACABRO COc1ccccc1C[C@@H](C[NH3+])CO 11978444 171024938 /nfs/dbraw/zinc/02/49/38/171024938.db2.gz YBRIUVGTPKCKEU-VIFPVBQESA-N 1 0 195.262 0.805 40 0 ACABRO Cc1ccccc1CNC(=O)C[NH3+] 11956652 171025048 /nfs/dbraw/zinc/02/50/48/171025048.db2.gz CUSOMLAVGYTQMV-UHFFFAOYSA-N 1 0 178.235 0.570 40 0 ACABRO C[C@H]1CC(O)C[C@@H](C)[NH2+]1 14982733 171029165 /nfs/dbraw/zinc/02/91/65/171029165.db2.gz IEMVEYRBXJCBBQ-MEKDEQNOSA-N 1 0 129.203 0.508 40 0 ACABRO CC(=O)OC/C=C\C[NH+](C)C 16951232 171031103 /nfs/dbraw/zinc/03/11/03/171031103.db2.gz GSOGOMUQVNWLQE-PLNGDYQASA-N 1 0 157.213 0.667 40 0 ACABRO O[C@@H](C1CC1)[C@@H]1CCCC[NH2+]1 17764511 171031962 /nfs/dbraw/zinc/03/19/62/171031962.db2.gz HOHADNTXVGGXEE-IUCAKERBSA-N 1 0 155.241 0.899 40 0 ACABRO O[C@@H](C1CC1)[C@H]1CCCC[NH2+]1 17764517 171031988 /nfs/dbraw/zinc/03/19/88/171031988.db2.gz HOHADNTXVGGXEE-BDAKNGLRSA-N 1 0 155.241 0.899 40 0 ACABRO C1C[NH2+]C[C@@H]2CC[C@H](C1)O2 17892740 171032559 /nfs/dbraw/zinc/03/25/59/171032559.db2.gz RZVBYFINFVLGEA-YUMQZZPRSA-N 1 0 141.214 0.917 40 0 ACABRO [NH3+]C[C@H]1[C@H]2CC[C@@H]1[C@@H](O)C2 18865986 171032829 /nfs/dbraw/zinc/03/28/29/171032829.db2.gz ZOWGYSSQUAALKE-XAMCCFCMSA-N 1 0 141.214 0.352 40 0 ACABRO [NH3+]C[C@@H]1[C@H]2CC[C@@H]1[C@@H](O)C2 18865984 171032971 /nfs/dbraw/zinc/03/29/71/171032971.db2.gz ZOWGYSSQUAALKE-HSNKUXOKSA-N 1 0 141.214 0.352 40 0 ACABRO CN1CCC2=C(C[NH2+]C2)C1 18562314 171032996 /nfs/dbraw/zinc/03/29/96/171032996.db2.gz AYYHLKRECDVVJT-UHFFFAOYSA-N 1 0 138.214 0.222 40 0 ACABRO c1cnc([C@@H]2CCC[NH2+]C2)cn1 19686414 171034859 /nfs/dbraw/zinc/03/48/59/171034859.db2.gz VHWCZTHVHRQAOS-MRVPVSSYSA-N 1 0 163.224 0.944 40 0 ACABRO c1cnc2c(C3C[NH2+]C3)[nH]nc2n1 19686516 171034872 /nfs/dbraw/zinc/03/48/72/171034872.db2.gz NCOUFULIYWFYOV-UHFFFAOYSA-N 1 0 175.195 0.040 40 0 ACABRO c1cnc([C@H]2CCC[NH2+]C2)cn1 19686412 171035140 /nfs/dbraw/zinc/03/51/40/171035140.db2.gz VHWCZTHVHRQAOS-QMMMGPOBSA-N 1 0 163.224 0.944 40 0 ACABRO [NH3+]CC(=O)Nc1cc(F)cc(F)c1 19519038 171035192 /nfs/dbraw/zinc/03/51/92/171035192.db2.gz DRGLCBHISCZNEV-UHFFFAOYSA-N 1 0 186.161 0.862 40 0 ACABRO CN(C)c1nccc(C2C[NH2+]C2)n1 19686548 171035327 /nfs/dbraw/zinc/03/53/27/171035327.db2.gz JVJUAOUEMOXSKZ-UHFFFAOYSA-N 1 0 178.239 0.229 40 0 ACABRO Cc1ccccc1N(C)C(=O)C[NH3+] 20261935 171038070 /nfs/dbraw/zinc/03/80/70/171038070.db2.gz VVNOBSBJHOSQGZ-UHFFFAOYSA-N 1 0 178.235 0.917 40 0 ACABRO CN1CCCC1=[NH2+] 20443797 171039438 /nfs/dbraw/zinc/03/94/38/171039438.db2.gz KGVDKNYFTLFECV-UHFFFAOYSA-N 1 0 98.149 0.689 40 0 in-vitro ACABRO CN(C)c1ncc2c(n1)CC[NH2+]C2 21982468 171041216 /nfs/dbraw/zinc/04/12/16/171041216.db2.gz PJYCUGCUXXCKCV-UHFFFAOYSA-N 1 0 178.239 0.188 40 0 ACABRO [NH2+]=C1Nc2ccccc2C2=NCCN12 21948297 171041250 /nfs/dbraw/zinc/04/12/50/171041250.db2.gz XNZABEOTIWRSCM-UHFFFAOYSA-N 1 0 186.218 0.709 40 0 ACABRO CN(C)C(=[NH2+])n1nnc2ccccc21 22057987 171042219 /nfs/dbraw/zinc/04/22/19/171042219.db2.gz WPFWLYPNDXHHEC-UHFFFAOYSA-N 1 0 189.222 0.776 40 0 in-vitro ACABRO CC1(C)[C@H](CO)CC[N+]1=O 22058087 171042238 /nfs/dbraw/zinc/04/22/38/171042238.db2.gz TUYOGUBDFMPSLK-LURJTMIESA-N 1 0 143.186 0.358 40 0 in-vitro ACABRO CN1CCCC2(CC[NH2+]CC2)C1=O 23508791 171042965 /nfs/dbraw/zinc/04/29/65/171042965.db2.gz VQRSFOFMLQRVSE-UHFFFAOYSA-N 1 0 182.267 0.608 40 0 ACABRO C[C@H]1CC[C@@H](C)[N@@H+]1CCN 23479067 171043016 /nfs/dbraw/zinc/04/30/16/171043016.db2.gz WUMUXVGYNZRIEP-OCAPTIKFSA-N 1 0 142.246 0.818 40 0 in-vitro ACABRO [NH3+]C[C@H]1OC(=O)c2ccccc21 26461659 171044633 /nfs/dbraw/zinc/04/46/33/171044633.db2.gz VDJZJIYNDFKSAS-MRVPVSSYSA-N 1 0 163.176 0.857 40 0 in-vitro ACABRO [NH3+]C[C@@H]1OC(=O)c2ccccc21 26461652 171045294 /nfs/dbraw/zinc/04/52/94/171045294.db2.gz VDJZJIYNDFKSAS-QMMMGPOBSA-N 1 0 163.176 0.857 40 0 in-vitro ACABRO CCO/C=C/C(N)=[NH2+] 26898030 171045864 /nfs/dbraw/zinc/04/58/64/171045864.db2.gz YIUAPZZHTFNSEJ-ONEGZZNKSA-N 1 0 114.148 0.473 40 0 ACABRO CC/C=C/C(N)=[NH2+] 26898102 171045883 /nfs/dbraw/zinc/04/58/83/171045883.db2.gz CGGYDSAUSCXDTN-ONEGZZNKSA-N 1 0 98.149 0.889 40 0 ACABRO [NH3+]CC1(c2ccccc2)OCCO1 27746475 171046318 /nfs/dbraw/zinc/04/63/18/171046318.db2.gz CGHSFFKOUVMMBR-UHFFFAOYSA-N 1 0 179.219 0.845 40 0 ACABRO [NH3+]CC(=O)N(Cc1ccco1)C1CC1 32008897 171049788 /nfs/dbraw/zinc/04/97/88/171049788.db2.gz SNKHEOKYMFDWGE-UHFFFAOYSA-N 1 0 194.234 0.729 40 0 ACABRO O=C1CC[C@@H](C2CC[NH2+]CC2)N1 33359051 171050934 /nfs/dbraw/zinc/05/09/34/171050934.db2.gz JNAGISRCBHJAKH-QMMMGPOBSA-N 1 0 168.240 0.265 40 0 ACABRO C[N@@H+]1CCC[C@@H](COCCO)C1 34165100 171052996 /nfs/dbraw/zinc/05/29/96/171052996.db2.gz ILWHAILPCFDMRB-SECBINFHSA-N 1 0 173.256 0.337 40 0 ACABRO NCC1([NH3+])Cc2ccccc2C1 34423380 171054699 /nfs/dbraw/zinc/05/46/99/171054699.db2.gz MRKKQBDPZGKJCC-UHFFFAOYSA-N 1 0 162.236 0.441 40 0 ACABRO C[S@@](=O)CCCC[NH3+] 34408320 171054735 /nfs/dbraw/zinc/05/47/35/171054735.db2.gz FRRCFKLOPJSLMF-QMMMGPOBSA-N 1 0 135.232 0.104 40 0 in-vitro ACABRO CC1(C)OC(C)(C)C1[NH3+] 34289540 171054739 /nfs/dbraw/zinc/05/47/39/171054739.db2.gz PIZUBEVLRUUMIQ-UHFFFAOYSA-N 1 0 129.203 0.901 40 0 ACABRO COC(=O)[C@H]1CCC[C@H]1[NH3+] 34347991 171054800 /nfs/dbraw/zinc/05/48/00/171054800.db2.gz RGXCCQQWSIEIEF-NTSWFWBYSA-N 1 0 143.186 0.287 40 0 ACABRO COC(=O)[C@H]1CCC[C@@H]1[NH3+] 34347990 171055136 /nfs/dbraw/zinc/05/51/36/171055136.db2.gz RGXCCQQWSIEIEF-WDSKDSINSA-N 1 0 143.186 0.287 40 0 ACABRO Oc1ccc(C2(O)CC[NH2+]CC2)cc1 34622384 171056481 /nfs/dbraw/zinc/05/64/81/171056481.db2.gz ZIYRFSOIBBGGDC-UHFFFAOYSA-N 1 0 193.246 0.963 40 0 ACABRO O[C@@H](C[NH2+]C1CC1)CN1CCCCC1 34978491 171057182 /nfs/dbraw/zinc/05/71/82/171057182.db2.gz WVLFBGBLHWMOPR-NSHDSACASA-N 1 0 198.310 0.585 40 0 ACABRO Cc1ccccc1CN(C)C(=O)C[NH3+] 35132951 171058324 /nfs/dbraw/zinc/05/83/24/171058324.db2.gz VBEUPOFYIPLGSS-UHFFFAOYSA-N 1 0 192.262 0.912 40 0 ACABRO c1c[nH]c(CN2CC[NH2+]CC2)c1 35923557 171059940 /nfs/dbraw/zinc/05/99/40/171059940.db2.gz PSYYAZQIHPXSMS-UHFFFAOYSA-N 1 0 165.240 0.420 40 0 ACABRO C[NH+]1CCC2(CC1)CNC(=O)O2 36156109 171060090 /nfs/dbraw/zinc/06/00/90/171060090.db2.gz UUQAOUJPTFMURW-UHFFFAOYSA-N 1 0 170.212 0.191 40 0 in-vitro ACABRO CN1CCC([NH2+]C2CCOCC2)CC1 36304670 171060795 /nfs/dbraw/zinc/06/07/95/171060795.db2.gz ZDFIDHMAVMCLNE-UHFFFAOYSA-N 1 0 198.310 0.849 40 0 ACABRO [NH3+]C1CCN(C(=O)c2ccc[nH]2)CC1 36753392 171061237 /nfs/dbraw/zinc/06/12/37/171061237.db2.gz GHUXCGRQOXEHBK-UHFFFAOYSA-N 1 0 193.250 0.578 40 0 ACABRO Cn1nccc1C[NH2+]C[C@H]1CCCO1 36901139 171061933 /nfs/dbraw/zinc/06/19/33/171061933.db2.gz HNIYWMKLUXSVHV-SNVBAGLBSA-N 1 0 195.266 0.689 40 0 ACABRO Cn1nccc1C[NH2+]C[C@@H]1CCCO1 36901138 171062515 /nfs/dbraw/zinc/06/25/15/171062515.db2.gz HNIYWMKLUXSVHV-JTQLQIEISA-N 1 0 195.266 0.689 40 0 ACABRO CN1CCC([NH2+]C[C@H]2CCOC2)CC1 37267074 171062846 /nfs/dbraw/zinc/06/28/46/171062846.db2.gz KGFWVMSYRHWCOM-SNVBAGLBSA-N 1 0 198.310 0.707 40 0 ACABRO CN1CCC([NH2+]C[C@@H]2CCOC2)CC1 37267073 171063216 /nfs/dbraw/zinc/06/32/16/171063216.db2.gz KGFWVMSYRHWCOM-JTQLQIEISA-N 1 0 198.310 0.707 40 0 ACABRO CN1CCC[C@@H]([NH2+]C2CC2)C1 70584716 171063354 /nfs/dbraw/zinc/06/33/54/171063354.db2.gz CANKZASBOVHULO-SECBINFHSA-N 1 0 154.257 0.833 40 0 ACABRO Cc1ccccc1[C@@](C)([NH3+])C(N)=O 37460105 171064109 /nfs/dbraw/zinc/06/41/09/171064109.db2.gz NLVBHPDLCNJNAF-SNVBAGLBSA-N 1 0 178.235 0.654 40 0 ACABRO CN1CCC([NH2+]CC(C)(C)O)CC1 37692297 171065791 /nfs/dbraw/zinc/06/57/91/171065791.db2.gz WITAVWZJMQOHRU-UHFFFAOYSA-N 1 0 186.299 0.441 40 0 ACABRO C[NH+]1CCC(NCC(F)F)CC1 37755873 171066727 /nfs/dbraw/zinc/06/67/27/171066727.db2.gz JYJJBMQMTNTHKY-UHFFFAOYSA-N 1 0 178.226 0.935 40 0 ACABRO C1C[NH2+]CCN([C@@H]2CCSC2)C1 38086859 171068296 /nfs/dbraw/zinc/06/82/96/171068296.db2.gz GYVHYUGVFAYODF-SECBINFHSA-N 1 0 186.324 0.787 40 0 ACABRO C1C[NH2+]CCN([C@H]2CCSC2)C1 38086860 171068397 /nfs/dbraw/zinc/06/83/97/171068397.db2.gz GYVHYUGVFAYODF-VIFPVBQESA-N 1 0 186.324 0.787 40 0 ACABRO C[C@H]1CC(O)C[C@@H](C)[N@@H+]1C 38522670 171070187 /nfs/dbraw/zinc/07/01/87/171070187.db2.gz RNYCGIOXRWNPLF-DHBOJHSNSA-N 1 0 143.230 0.850 40 0 ACABRO COC(=O)[C@@H]1CC[C@H](C(C)C)[NH2+]1 39104517 171074784 /nfs/dbraw/zinc/07/47/84/171074784.db2.gz ITXOQCOUTIKZIA-SFYZADRCSA-N 1 0 171.240 0.936 40 0 ACABRO C/C=C\C[NH3+] 39252775 171077700 /nfs/dbraw/zinc/07/77/00/171077700.db2.gz QFUSOYKIDBRREL-IHWYPQMZSA-N 1 0 71.123 0.521 40 0 ACABRO c1cncc(C[C@H]2C[NH2+]CCN2)c1 39952437 171079242 /nfs/dbraw/zinc/07/92/42/171079242.db2.gz RRRUGXBWLCRZAJ-JTQLQIEISA-N 1 0 177.251 0.186 40 0 ACABRO c1cncc(C[C@@H]2C[NH2+]CCN2)c1 39952436 171079803 /nfs/dbraw/zinc/07/98/03/171079803.db2.gz RRRUGXBWLCRZAJ-SNVBAGLBSA-N 1 0 177.251 0.186 40 0 ACABRO C[N@@H+]1CCCC[C@@H]1COCCO 79390599 171080156 /nfs/dbraw/zinc/08/01/56/171080156.db2.gz AIVKDPHZXPKXHI-SECBINFHSA-N 1 0 173.256 0.480 40 0 ACABRO C[NH+](C)CCOc1ccc(N)nc1 40239817 171080170 /nfs/dbraw/zinc/08/01/70/171080170.db2.gz NQPXTODBJVFZKY-UHFFFAOYSA-N 1 0 181.239 0.604 40 0 ACABRO CN1CCC[C@@H]([N@H+](CCO)C2CC2)C1 79406113 171080194 /nfs/dbraw/zinc/08/01/94/171080194.db2.gz WPJZGKOVTOFFEM-LLVKDONJSA-N 1 0 198.310 0.537 40 0 ACABRO C[N@@H+]1CCC[C@@H](OCCO)C1 79390595 171080288 /nfs/dbraw/zinc/08/02/88/171080288.db2.gz OADFDQNTYDWWHN-MRVPVSSYSA-N 1 0 159.229 0.090 40 0 ACABRO c1cnc(NC[C@H]2CCC[NH2+]C2)nc1 40434334 171080403 /nfs/dbraw/zinc/08/04/03/171080403.db2.gz FPVJFVAEEVZGLZ-VIFPVBQESA-N 1 0 192.266 0.888 40 0 ACABRO CN1CCC([N@H+](CCO)C2CC2)CC1 79406118 171080422 /nfs/dbraw/zinc/08/04/22/171080422.db2.gz GZRRPLRAXUVFBU-UHFFFAOYSA-N 1 0 198.310 0.537 40 0 ACABRO c1cnc(NC[C@H]2CCC[NH2+]C2)cn1 40434797 171080564 /nfs/dbraw/zinc/08/05/64/171080564.db2.gz QQCPNOQKHIURQI-VIFPVBQESA-N 1 0 192.266 0.888 40 0 ACABRO c1cnc(OC[C@H]2CCC[NH2+]C2)cn1 40434794 171080656 /nfs/dbraw/zinc/08/06/56/171080656.db2.gz FAAYELPRARYGJB-VIFPVBQESA-N 1 0 193.250 0.855 40 0 ACABRO c1cnc(NC[C@@H]2CCC[NH2+]C2)nc1 40434333 171080682 /nfs/dbraw/zinc/08/06/82/171080682.db2.gz FPVJFVAEEVZGLZ-SECBINFHSA-N 1 0 192.266 0.888 40 0 ACABRO C[N@@H+]1CCCC[C@H]1COCCO 79390600 171080741 /nfs/dbraw/zinc/08/07/41/171080741.db2.gz AIVKDPHZXPKXHI-VIFPVBQESA-N 1 0 173.256 0.480 40 0 ACABRO c1cnc(NC[C@@H]2CCC[NH2+]C2)cn1 40434796 171080756 /nfs/dbraw/zinc/08/07/56/171080756.db2.gz QQCPNOQKHIURQI-SECBINFHSA-N 1 0 192.266 0.888 40 0 ACABRO c1cnc(OC[C@@H]2CCC[NH2+]C2)cn1 40434792 171080801 /nfs/dbraw/zinc/08/08/01/171080801.db2.gz FAAYELPRARYGJB-SECBINFHSA-N 1 0 193.250 0.855 40 0 ACABRO COC(=O)[C@@H]1CC[C@@H](C)[NH2+]1 39087437 171081362 /nfs/dbraw/zinc/08/13/62/171081362.db2.gz FZBQCOBVXDOWIT-RITPCOANSA-N 1 0 143.186 0.300 40 0 ACABRO COC(=O)[C@H]1CC[C@@H](C)[NH2+]1 39087423 171081823 /nfs/dbraw/zinc/08/18/23/171081823.db2.gz FZBQCOBVXDOWIT-PHDIDXHHSA-N 1 0 143.186 0.300 40 0 ACABRO Cc1ccccc1C[C@H](O)C[NH3+] 41167956 171083066 /nfs/dbraw/zinc/08/30/66/171083066.db2.gz XGEFHNQBAUWVIP-JTQLQIEISA-N 1 0 165.236 0.857 40 0 in-vitro ACABRO Cc1ccccc1C[C@@H](O)C[NH3+] 41167958 171083305 /nfs/dbraw/zinc/08/33/05/171083305.db2.gz XGEFHNQBAUWVIP-SNVBAGLBSA-N 1 0 165.236 0.857 40 0 in-vitro ACABRO [NH3+]Cc1ccc2c(c1)NCCO2 41579938 171084360 /nfs/dbraw/zinc/08/43/60/171084360.db2.gz AWMFWEPHGJKMBR-UHFFFAOYSA-N 1 0 164.208 0.950 40 0 ACABRO CN1CCC([NH2+][C@@H]2CCN(C)C2)CC1 42543877 171086567 /nfs/dbraw/zinc/08/65/67/171086567.db2.gz DXTDQKMFXLVXJA-LLVKDONJSA-N 1 0 197.326 0.374 40 0 ACABRO CN1CCC([NH2+][C@H]2CCN(C)C2)CC1 42543879 171086869 /nfs/dbraw/zinc/08/68/69/171086869.db2.gz DXTDQKMFXLVXJA-NSHDSACASA-N 1 0 197.326 0.374 40 0 ACABRO CC(C)(C)[C@@H]([NH3+])CC(N)=O 44250604 171090041 /nfs/dbraw/zinc/09/00/41/171090041.db2.gz LERXVJDXJRXEHB-YFKPBYRVSA-N 1 0 144.218 0.235 40 0 ACABRO C[NH+]1CCC(C[NH2+]CC(=O)[O-])CC1 44518325 171090784 /nfs/dbraw/zinc/09/07/84/171090784.db2.gz JTWHZYOKFJLPBE-UHFFFAOYSA-N 1 0 186.255 0.002 40 0 ACABRO CN(C)C(=O)C(C)(C)C[NH3+] 44751288 171091565 /nfs/dbraw/zinc/09/15/65/171091565.db2.gz MJLJKQYYSHZTKH-UHFFFAOYSA-N 1 0 144.218 0.060 40 0 ACABRO CC(C)O[C@H](C)C[NH3+] 49832485 171095752 /nfs/dbraw/zinc/09/57/52/171095752.db2.gz MAPYCRDUDFPCEB-ZCFIWIBFSA-N 1 0 117.192 0.759 40 0 ACABRO CC(C)O[C@@H](C)C[NH3+] 49832484 171095945 /nfs/dbraw/zinc/09/59/45/171095945.db2.gz MAPYCRDUDFPCEB-LURJTMIESA-N 1 0 117.192 0.759 40 0 ACABRO COC(=O)[C@H]1CC[C@H](C)[NH2+]1 40546656 171096474 /nfs/dbraw/zinc/09/64/74/171096474.db2.gz FZBQCOBVXDOWIT-NTSWFWBYSA-N 1 0 143.186 0.300 40 0 ACABRO CN(C)C(=O)CCC1CC[NH2+]CC1 50940481 171097071 /nfs/dbraw/zinc/09/70/71/171097071.db2.gz LLCZDROFHLRQJD-UHFFFAOYSA-N 1 0 184.283 0.854 40 0 ACABRO CN1CCC[C@@H]([N@H+](C)CCO)C1 53246867 171098534 /nfs/dbraw/zinc/09/85/34/171098534.db2.gz UODDPEKPHVJCRC-SECBINFHSA-N 1 0 172.272 0.005 40 0 ACABRO c1cnc(SC2C[NH2+]C2)nc1 54931783 171099099 /nfs/dbraw/zinc/09/90/99/171099099.db2.gz OOCNXDXBKFPIML-UHFFFAOYSA-N 1 0 167.237 0.541 40 0 ACABRO CC[C@@H](C)C(=O)N1CC[NH2+]C[C@H]1C 54370469 171099160 /nfs/dbraw/zinc/09/91/60/171099160.db2.gz JLACYMRWSOHMTC-RKDXNWHRSA-N 1 0 184.283 0.853 40 0 ACABRO CC(C)CC(=O)N1CC[NH2+]C[C@@H]1C 54370309 171099385 /nfs/dbraw/zinc/09/93/85/171099385.db2.gz WZSJGPYZBIIVHT-VIFPVBQESA-N 1 0 184.283 0.853 40 0 ACABRO CC(C)CC(=O)N1CC[NH2+]C[C@H]1C 54370307 171099514 /nfs/dbraw/zinc/09/95/14/171099514.db2.gz WZSJGPYZBIIVHT-SECBINFHSA-N 1 0 184.283 0.853 40 0 ACABRO CC[C@@H](C)C(=O)N1CC[NH2+]C[C@@H]1C 54370465 171099620 /nfs/dbraw/zinc/09/96/20/171099620.db2.gz JLACYMRWSOHMTC-BDAKNGLRSA-N 1 0 184.283 0.853 40 0 ACABRO OC1(C(F)(F)F)C[C@@H]2C[NH2+]C[C@H]2C1 57218932 171100030 /nfs/dbraw/zinc/10/00/30/171100030.db2.gz CJHSDNLOBAIDLX-PHDIDXHHSA-N 1 0 195.184 0.909 40 0 ACABRO C[S@@](=O)C1CCC([NH3+])CC1 55144899 171100155 /nfs/dbraw/zinc/10/01/55/171100155.db2.gz HCDTYFARZOZWND-QIMWKCOFSA-N 1 0 161.270 0.635 40 0 ACABRO C[C@H]1CC([NH3+])(C(=O)[O-])C[C@@H](C)[N@@H+]1C 57354464 171100214 /nfs/dbraw/zinc/10/02/14/171100214.db2.gz JCMXBRFASQJWQK-AVSFMBPQSA-N 1 0 186.255 0.271 40 0 ACABRO OC1(C(F)(F)F)C[C@H]2C[NH2+]C[C@@H]2C1 57218931 171100286 /nfs/dbraw/zinc/10/02/86/171100286.db2.gz CJHSDNLOBAIDLX-WDSKDSINSA-N 1 0 195.184 0.909 40 0 ACABRO C[N@@H+]1CCC[C@@H](CO)CC1 57354215 171100409 /nfs/dbraw/zinc/10/04/09/171100409.db2.gz UAWKLTPGTRJWOI-MRVPVSSYSA-N 1 0 143.230 0.711 40 0 ACABRO [NH3+]CC1(CN2CCOCC2)CCC1 58082574 171100719 /nfs/dbraw/zinc/10/07/19/171100719.db2.gz ANHLZZWEULAZGD-UHFFFAOYSA-N 1 0 184.283 0.448 40 0 ACABRO COCC(=[NH2+])N(C)C 62995227 171103456 /nfs/dbraw/zinc/10/34/56/171103456.db2.gz HPQDAQBJOYSLTC-UHFFFAOYSA-N 1 0 116.164 0.172 40 0 ACABRO [NH3+]C[C@@]1(CO)C[C@H]1c1ccco1 62713769 171103624 /nfs/dbraw/zinc/10/36/24/171103624.db2.gz FPCPNCAAOJSGLH-IONNQARKSA-N 1 0 167.208 0.704 40 0 ACABRO CN(C)C(=[NH2+])c1cccnc1 62995167 171103635 /nfs/dbraw/zinc/10/36/35/171103635.db2.gz KLHBDFKDOYDPFU-UHFFFAOYSA-N 1 0 149.197 0.969 40 0 ACABRO [NH3+]C[C@]1(CO)C[C@@H]1c1ccco1 62713777 171103677 /nfs/dbraw/zinc/10/36/77/171103677.db2.gz FPCPNCAAOJSGLH-APPZFPTMSA-N 1 0 167.208 0.704 40 0 ACABRO [NH3+]C[C@@]1(CO)C[C@@H]1c1ccco1 62713772 171103729 /nfs/dbraw/zinc/10/37/29/171103729.db2.gz FPCPNCAAOJSGLH-VXNVDRBHSA-N 1 0 167.208 0.704 40 0 ACABRO [NH3+]C[C@]1(CO)C[C@H]1c1ccco1 62713775 171103769 /nfs/dbraw/zinc/10/37/69/171103769.db2.gz FPCPNCAAOJSGLH-CBAPKCEASA-N 1 0 167.208 0.704 40 0 ACABRO COCC(=[NH2+])N1CCCC1 62995410 171103789 /nfs/dbraw/zinc/10/37/89/171103789.db2.gz PPFRSTIRKAYYCJ-UHFFFAOYSA-N 1 0 142.202 0.706 40 0 ACABRO CN(C)c1cn[nH+]c(NN)c1Cl 62714274 171103827 /nfs/dbraw/zinc/10/38/27/171103827.db2.gz ZDPAGWXTWXCECK-UHFFFAOYSA-N 1 0 187.634 0.482 40 0 ACABRO FC(F)(F)[C@@H]1CC[NH+]=CN1 68592249 171104834 /nfs/dbraw/zinc/10/48/34/171104834.db2.gz GTTQXDRJBBZUDK-BYPYZUCNSA-N 1 0 152.119 0.939 40 0 ACABRO CC[C@@H](C)C(=O)N1CC[NH2+][C@@H](C)C1 67799451 171104941 /nfs/dbraw/zinc/10/49/41/171104941.db2.gz KCQFLCNFCNOXOM-BDAKNGLRSA-N 1 0 184.283 0.853 40 0 ACABRO c1csc(C2C[NH2+]C2)n1 67425225 171104960 /nfs/dbraw/zinc/10/49/60/171104960.db2.gz VCKBXHAINCMQCS-UHFFFAOYSA-N 1 0 140.211 0.830 40 0 in-vitro ACABRO CC[C@@H](C)C(=O)N1CC[NH2+][C@H](C)C1 67799449 171105325 /nfs/dbraw/zinc/10/53/25/171105325.db2.gz KCQFLCNFCNOXOM-RKDXNWHRSA-N 1 0 184.283 0.853 40 0 ACABRO CN1CCCC[C@@H]1C[NH2+]CCO 91364070 171105884 /nfs/dbraw/zinc/10/58/84/171105884.db2.gz RGFBEPPNBSGCST-SECBINFHSA-N 1 0 172.272 0.053 40 0 ACABRO CN1CCCC[C@H]1C[NH2+]CCO 91364071 171106122 /nfs/dbraw/zinc/10/61/22/171106122.db2.gz RGFBEPPNBSGCST-VIFPVBQESA-N 1 0 172.272 0.053 40 0 ACABRO CNc1ccc(CCO)c(C)[nH+]1 72224113 171109798 /nfs/dbraw/zinc/10/97/98/171109798.db2.gz AYEZVPCAHOLFSS-UHFFFAOYSA-N 1 0 166.224 0.967 40 0 ACABRO CNc1ccc(C[NH3+])c(C)n1 72224094 171109980 /nfs/dbraw/zinc/10/99/80/171109980.db2.gz WXOVAKIXSYSKLV-UHFFFAOYSA-N 1 0 151.213 0.890 40 0 ACABRO [NH3+]C1(c2ccccc2)CC(O)C1 72208609 171110119 /nfs/dbraw/zinc/11/01/19/171110119.db2.gz CLUVMSCHJKPZJM-UHFFFAOYSA-N 1 0 163.220 0.995 40 0 ACABRO Cn1cnnc1C1CC[NH+](C)CC1 72381213 171110794 /nfs/dbraw/zinc/11/07/94/171110794.db2.gz VWMHSNOGOWULJB-UHFFFAOYSA-N 1 0 180.255 0.624 40 0 ACABRO c1cnc2c([C@H]3CC[NH2+]C3)[nH]nc2n1 72344145 171110800 /nfs/dbraw/zinc/11/08/00/171110800.db2.gz LLHWHAQFTRRILM-LURJTMIESA-N 1 0 189.222 0.430 40 0 ACABRO C1C[NH+]=C2NCC[C@H]2C1 72266140 171111016 /nfs/dbraw/zinc/11/10/16/171111016.db2.gz UOBZRLPWOGECLN-ZCFIWIBFSA-N 1 0 124.187 0.788 40 0 ACABRO C[N@@H+]1CCC[C@@H](Cn2cc(N)cn2)C1 72350734 171111140 /nfs/dbraw/zinc/11/11/40/171111140.db2.gz ZHIVBAWKAMMQIV-SECBINFHSA-N 1 0 194.282 0.807 40 0 ACABRO c1cnc2c([C@@H]3CC[NH2+]C3)[nH]nc2n1 72344144 171111165 /nfs/dbraw/zinc/11/11/65/171111165.db2.gz LLHWHAQFTRRILM-ZCFIWIBFSA-N 1 0 189.222 0.430 40 0 ACABRO C1C[NH+]=C2NCC[C@@H]2C1 72266141 171111249 /nfs/dbraw/zinc/11/12/49/171111249.db2.gz UOBZRLPWOGECLN-LURJTMIESA-N 1 0 124.187 0.788 40 0 ACABRO CNc1ccc(C[C@@H]2CC[NH2+]C2)nn1 72356499 171111255 /nfs/dbraw/zinc/11/12/55/171111255.db2.gz RDRGYBNVDOIMMO-QMMMGPOBSA-N 1 0 192.266 0.670 40 0 ACABRO CNc1ccc(C[C@H]2CC[NH2+]C2)nn1 72356500 171111346 /nfs/dbraw/zinc/11/13/46/171111346.db2.gz RDRGYBNVDOIMMO-MRVPVSSYSA-N 1 0 192.266 0.670 40 0 ACABRO [NH3+]CC(=S)N1CCCC1 75629731 171114356 /nfs/dbraw/zinc/11/43/56/171114356.db2.gz OHSRBMXAFXXLDK-UHFFFAOYSA-N 1 0 144.243 0.368 40 0 ACABRO F[C@@H]1CCN(C2CC[NH2+]CC2)C1 79065831 171121045 /nfs/dbraw/zinc/12/10/45/171121045.db2.gz BVIBYYCIBCALCP-MRVPVSSYSA-N 1 0 172.247 0.782 40 0 ACABRO OC1(C(F)F)CC2(C[NH2+]C2)C1 82164455 171121347 /nfs/dbraw/zinc/12/13/47/171121347.db2.gz YWJDHGDISFCLSH-UHFFFAOYSA-N 1 0 163.167 0.366 40 0 ACABRO F[C@H]1CCN(C2CC[NH2+]CC2)C1 79065823 171121432 /nfs/dbraw/zinc/12/14/32/171121432.db2.gz BVIBYYCIBCALCP-QMMMGPOBSA-N 1 0 172.247 0.782 40 0 ACABRO C[NH+]1CCC(OCCO)CC1 79390597 171121438 /nfs/dbraw/zinc/12/14/38/171121438.db2.gz MBUGVOPCRLBUQR-UHFFFAOYSA-N 1 0 159.229 0.090 40 0 in-vitro ACABRO CC(C)C(=O)CC[NH3+] 82200237 171121884 /nfs/dbraw/zinc/12/18/84/171121884.db2.gz JANHZFWNAMWADV-UHFFFAOYSA-N 1 0 115.176 0.560 40 0 ACABRO CN1CCCC[C@@]12CC[NH2+]C2 82406866 171122696 /nfs/dbraw/zinc/12/26/96/171122696.db2.gz XNMWNXMFLSQPKK-VIFPVBQESA-N 1 0 154.257 0.834 40 0 ACABRO O=c1nccc(C2CC[NH2+]CC2)[nH]1 82397143 171122844 /nfs/dbraw/zinc/12/28/44/171122844.db2.gz PZOOQQNJDWNQIG-UHFFFAOYSA-N 1 0 179.223 0.237 40 0 ACABRO CN1CCCC[C@]12CC[NH2+]C2 82406867 171122870 /nfs/dbraw/zinc/12/28/70/171122870.db2.gz XNMWNXMFLSQPKK-SECBINFHSA-N 1 0 154.257 0.834 40 0 ACABRO COc1ccc(NN)[nH+]c1 82410539 171123140 /nfs/dbraw/zinc/12/31/40/171123140.db2.gz BVMYMEWFWASOAB-UHFFFAOYSA-N 1 0 139.158 0.376 40 0 in-vitro ACABRO NNc1ccc(O)c[nH+]1 82413849 171123146 /nfs/dbraw/zinc/12/31/46/171123146.db2.gz SUWQKKPQNQDUNM-UHFFFAOYSA-N 1 0 125.131 0.073 40 0 ACABRO C[N@@H+]1CCC2=C(CCC(=O)N2)C1 82728956 171124469 /nfs/dbraw/zinc/12/44/69/171124469.db2.gz FKAFNTPBVJPRCO-UHFFFAOYSA-N 1 0 166.224 0.486 40 0 ACABRO c1cnc([C@H]2C[NH2+]CCO2)cn1 82851397 171125341 /nfs/dbraw/zinc/12/53/41/171125341.db2.gz MUUFMICDHBDGKC-MRVPVSSYSA-N 1 0 165.196 0.138 40 0 ACABRO [NH3+]Cc1ccc2nccn2n1 82840052 171125560 /nfs/dbraw/zinc/12/55/60/171125560.db2.gz QHUJFPISKLSRTF-UHFFFAOYSA-N 1 0 148.169 0.188 40 0 ACABRO c1cnc([C@@H]2C[NH2+]CCO2)cn1 82851396 171125580 /nfs/dbraw/zinc/12/55/80/171125580.db2.gz MUUFMICDHBDGKC-QMMMGPOBSA-N 1 0 165.196 0.138 40 0 ACABRO c1cnc([C@@H]2CC[NH2+]CCO2)cn1 82871454 171125893 /nfs/dbraw/zinc/12/58/93/171125893.db2.gz XRMFUGWPWNBPQS-VIFPVBQESA-N 1 0 179.223 0.528 40 0 ACABRO c1cnc([C@@H]2C[NH2+]CCCO2)cn1 82871460 171126316 /nfs/dbraw/zinc/12/63/16/171126316.db2.gz XOXYCCANJJKJKP-VIFPVBQESA-N 1 0 179.223 0.528 40 0 ACABRO c1cnc([C@H]2C[NH2+]CCCO2)cn1 82871461 171126421 /nfs/dbraw/zinc/12/64/21/171126421.db2.gz XOXYCCANJJKJKP-SECBINFHSA-N 1 0 179.223 0.528 40 0 ACABRO CN(C)c1nc(C[NH3+])c2ccccn12 82883584 171127053 /nfs/dbraw/zinc/12/70/53/171127053.db2.gz HVLJCGWIYFTFKM-UHFFFAOYSA-N 1 0 190.250 0.859 40 0 ACABRO [NH3+]C[C@H]1[C@H]2CCOC[C@@H]12 83267380 171128763 /nfs/dbraw/zinc/12/87/63/171128763.db2.gz WDONDCVYDPRSRT-DSYKOEDSSA-N 1 0 127.187 0.228 40 0 ACABRO OC1(Cc2ccccc2)C[NH2+]C1 83824319 171130702 /nfs/dbraw/zinc/13/07/02/171130702.db2.gz ZRLRAMNAASQTMT-UHFFFAOYSA-N 1 0 163.220 0.563 40 0 ACABRO [NH2+]=C1N[C@@H](Cc2ccccc2)CO1 83965045 171131731 /nfs/dbraw/zinc/13/17/31/171131731.db2.gz SZUHCSMQSXJMOW-VIFPVBQESA-N 1 0 176.219 0.943 40 0 ACABRO [NH2+]=C1N[C@H](Cc2ccccc2)CO1 83965044 171131922 /nfs/dbraw/zinc/13/19/22/171131922.db2.gz SZUHCSMQSXJMOW-SECBINFHSA-N 1 0 176.219 0.943 40 0 ACABRO [NH3+]CC1([C@H](O)[C@H]2CCCO2)CCC1 85396499 171132090 /nfs/dbraw/zinc/13/20/90/171132090.db2.gz LUQBIESYCPTVRL-RKDXNWHRSA-N 1 0 185.267 0.655 40 0 ACABRO [NH3+]CC1([C@@H](O)[C@@H]2CCCO2)CCC1 85396497 171132112 /nfs/dbraw/zinc/13/21/12/171132112.db2.gz LUQBIESYCPTVRL-IUCAKERBSA-N 1 0 185.267 0.655 40 0 ACABRO [NH3+]CC1([C@@H](O)C2CCC2)CCOCC1 85396336 171132469 /nfs/dbraw/zinc/13/24/69/171132469.db2.gz CDJPDAXAAAUULX-JTQLQIEISA-N 1 0 199.294 0.903 40 0 ACABRO [NH3+]CC1C[C@@H]2CC[C@H](C1)C2=O 85385949 171132574 /nfs/dbraw/zinc/13/25/74/171132574.db2.gz SMYUJEYZSANDBB-IEESLHIDSA-N 1 0 153.225 0.950 40 0 ACABRO [NH3+]CC1([C@H](O)C2CCC2)CCOCC1 85396337 171132579 /nfs/dbraw/zinc/13/25/79/171132579.db2.gz CDJPDAXAAAUULX-SNVBAGLBSA-N 1 0 199.294 0.903 40 0 ACABRO [NH3+]CC1([C@H](O)[C@@H]2CCCO2)CCC1 85396502 171132613 /nfs/dbraw/zinc/13/26/13/171132613.db2.gz LUQBIESYCPTVRL-DTWKUNHWSA-N 1 0 185.267 0.655 40 0 ACABRO [NH3+]CC1C[C@@H]2CC[C@H](C1)C2O 85385953 171132645 /nfs/dbraw/zinc/13/26/45/171132645.db2.gz XSQXCHXBVQQVBN-VGKQMMLZSA-N 1 0 155.241 0.742 40 0 ACABRO OC[C@H]1C[C@@H](C(F)(F)F)C[NH2+]1 88613765 171132812 /nfs/dbraw/zinc/13/28/12/171132812.db2.gz TYOZTYVVWHZEFK-RFZPGFLSSA-N 1 0 169.146 0.519 40 0 ACABRO OC[C@@H]1C[C@@H](C(F)(F)F)C[NH2+]1 88613763 171133169 /nfs/dbraw/zinc/13/31/69/171133169.db2.gz TYOZTYVVWHZEFK-UHNVWZDZSA-N 1 0 169.146 0.519 40 0 ACABRO OC[C@@H]1C[C@H](C(F)(F)F)C[NH2+]1 88613762 171133296 /nfs/dbraw/zinc/13/32/96/171133296.db2.gz TYOZTYVVWHZEFK-WHFBIAKZSA-N 1 0 169.146 0.519 40 0 ACABRO [NH3+]C[C@](O)(c1ccco1)C1CC1 90397573 171133644 /nfs/dbraw/zinc/13/36/44/171133644.db2.gz GDBWTCJYDKHPOB-SECBINFHSA-N 1 0 167.208 0.836 40 0 ACABRO [NH3+]C[C@@](O)(c1ccco1)C1CC1 90397574 171133846 /nfs/dbraw/zinc/13/38/46/171133846.db2.gz GDBWTCJYDKHPOB-VIFPVBQESA-N 1 0 167.208 0.836 40 0 ACABRO Fc1ccc(C2C[NH2+]C2)nc1 91362219 171134292 /nfs/dbraw/zinc/13/42/92/171134292.db2.gz OCMGWQBJYLPGFA-UHFFFAOYSA-N 1 0 152.172 0.908 40 0 ACABRO [NH2+]=C1N[C@H]2C(=O)CCC[C@@H]2S1 91252901 171134312 /nfs/dbraw/zinc/13/43/12/171134312.db2.gz ZYDADERIVJFAQZ-WDSKDSINSA-N 1 0 170.237 0.538 40 0 ACABRO OC[C@@H]1C[C@@H](OC(F)(F)F)C[NH2+]1 91252407 171134408 /nfs/dbraw/zinc/13/44/08/171134408.db2.gz GHCDSGXJFALSBD-CRCLSJGQSA-N 1 0 185.145 0.246 40 0 ACABRO [NH2+]=C1N[C@@H]2C(=O)CCC[C@H]2S1 91252898 171134687 /nfs/dbraw/zinc/13/46/87/171134687.db2.gz ZYDADERIVJFAQZ-PHDIDXHHSA-N 1 0 170.237 0.538 40 0 ACABRO [NH2+]=C1N[C@@H]2C(=O)CCC[C@@H]2S1 91252899 171134694 /nfs/dbraw/zinc/13/46/94/171134694.db2.gz ZYDADERIVJFAQZ-NTSWFWBYSA-N 1 0 170.237 0.538 40 0 ACABRO [NH2+]=C1N[C@H]2C(=O)CCC[C@H]2S1 91252900 171134699 /nfs/dbraw/zinc/13/46/99/171134699.db2.gz ZYDADERIVJFAQZ-RITPCOANSA-N 1 0 170.237 0.538 40 0 ACABRO [NH2+]=C1NCNC=C1Br 90587667 171134735 /nfs/dbraw/zinc/13/47/35/171134735.db2.gz PFZBSCFSCZIKFK-UHFFFAOYSA-N 1 0 176.017 0.141 40 0 ACABRO F[C@@H]1COC2(CC[NH2+]CC2)C1 91305752 171134822 /nfs/dbraw/zinc/13/48/22/171134822.db2.gz NWFWQBSPKCCTMW-ZETCQYMHSA-N 1 0 159.204 0.867 40 0 ACABRO CCN(CC)[C@@H](C)C[NH2+]C 95079710 171135872 /nfs/dbraw/zinc/13/58/72/171135872.db2.gz GUHPXCWZVRMQIB-QMMMGPOBSA-N 1 0 144.262 0.936 40 0 ACABRO C[NH+]1CCC(n2cc(C[NH3+])nn2)CC1 95096501 171136096 /nfs/dbraw/zinc/13/60/96/171136096.db2.gz CQJMCJXAEBHVDJ-UHFFFAOYSA-N 1 0 195.270 0.004 40 0 ACABRO C1COC2(CC[NH2+]1)CCOCC2 95883544 171139986 /nfs/dbraw/zinc/13/99/86/171139986.db2.gz XGGXIYRWPLEVRV-UHFFFAOYSA-N 1 0 171.240 0.546 40 0 in-vitro ACABRO COC(=O)[C@@H]1CC[C@H](C)[NH2+]1 95924648 171140265 /nfs/dbraw/zinc/14/02/65/171140265.db2.gz FZBQCOBVXDOWIT-WDSKDSINSA-N 1 0 143.186 0.300 40 0 ACABRO CN1C(=O)CCC12CCC([NH3+])CC2 96029002 171140914 /nfs/dbraw/zinc/14/09/14/171140914.db2.gz USEOQORLJURNEF-UHFFFAOYSA-N 1 0 182.267 0.879 40 0 ACABRO CCN1C(=O)C[C@]2(CCC[NH2+]C2)C1=O 96157197 171140985 /nfs/dbraw/zinc/14/09/85/171140985.db2.gz CAHDYNYJWYSNKM-JTQLQIEISA-N 1 0 196.250 0.135 40 0 ACABRO CCN1C(=O)C[C@@]2(CCC[NH2+]C2)C1=O 96157198 171140997 /nfs/dbraw/zinc/14/09/97/171140997.db2.gz CAHDYNYJWYSNKM-SNVBAGLBSA-N 1 0 196.250 0.135 40 0 ACABRO C1CN2C[C@H](OCC3CC3)C[C@H]2C[NH2+]1 96090821 171141014 /nfs/dbraw/zinc/14/10/14/171141014.db2.gz YMCBBSNMXOYLGZ-WDEREUQCSA-N 1 0 196.294 0.459 40 0 ACABRO CN1CCOC[C@@]2(CCC[NH2+]C2)C1 96229335 171141183 /nfs/dbraw/zinc/14/11/83/171141183.db2.gz BVCPRJPZIZXPLM-SNVBAGLBSA-N 1 0 184.283 0.318 40 0 ACABRO C1C[NH2+]C[C@@]2(C1)CCN2[C@@H]1CCOC1 96050970 171141375 /nfs/dbraw/zinc/14/13/75/171141375.db2.gz TYPUUIFKFVUDQK-GHMZBOCLSA-N 1 0 196.294 0.603 40 0 ACABRO CC(C)c1ccnn1CC[NH3+] 96527663 171141493 /nfs/dbraw/zinc/14/14/93/171141493.db2.gz QZLKEPSVYXXOIQ-UHFFFAOYSA-N 1 0 153.229 0.965 40 0 ACABRO C1CN2C[C@@H](OCC3CC3)C[C@H]2C[NH2+]1 96511336 171141500 /nfs/dbraw/zinc/14/15/00/171141500.db2.gz YMCBBSNMXOYLGZ-QWRGUYRKSA-N 1 0 196.294 0.459 40 0 ACABRO [NH3+]CC1([C@@H](O)C2CCC2)CC1 96527030 171141619 /nfs/dbraw/zinc/14/16/19/171141619.db2.gz IWWMKHRBKIHGPX-QMMMGPOBSA-N 1 0 155.241 0.886 40 0 ACABRO [NH3+]C1(c2nc(CO)c[nH]2)CCC1 96509465 171141665 /nfs/dbraw/zinc/14/16/65/171141665.db2.gz XQQGPBGFOFENNT-UHFFFAOYSA-N 1 0 167.212 0.240 40 0 ACABRO CC(C)O[C@@H]1C[C@@H]2C[NH2+]CCN2C1 96511340 171141686 /nfs/dbraw/zinc/14/16/86/171141686.db2.gz CWXZFBZXCHKUJR-NXEZZACHSA-N 1 0 184.283 0.458 40 0 ACABRO CC(C)O[C@H]1C[C@@H]2C[NH2+]CCN2C1 96511341 171141706 /nfs/dbraw/zinc/14/17/06/171141706.db2.gz CWXZFBZXCHKUJR-ZJUUUORDSA-N 1 0 184.283 0.458 40 0 ACABRO CC(C)O[C@@H]1C[C@H]2C[NH2+]CCN2C1 96511342 171141722 /nfs/dbraw/zinc/14/17/22/171141722.db2.gz CWXZFBZXCHKUJR-VHSXEESVSA-N 1 0 184.283 0.458 40 0 ACABRO CO[C@@H](C)C[NH2+]C[C@H](C)OC 96528758 171141773 /nfs/dbraw/zinc/14/17/73/171141773.db2.gz NJQACFVMBSAECJ-YUMQZZPRSA-N 1 0 161.245 0.646 40 0 ACABRO [NH3+]CC1([C@@H](O)C2CC2)CC1 96527026 171141775 /nfs/dbraw/zinc/14/17/75/171141775.db2.gz ZNRFRODGXWVJIU-ZETCQYMHSA-N 1 0 141.214 0.496 40 0 ACABRO CC1(C(=O)C[NH3+])CC1 96509278 171141795 /nfs/dbraw/zinc/14/17/95/171141795.db2.gz YCHJHSXVMAWUNQ-UHFFFAOYSA-N 1 0 113.160 0.314 40 0 ACABRO [NH3+]CC1([C@H](O)C2CC2)CC1 96527028 171141816 /nfs/dbraw/zinc/14/18/16/171141816.db2.gz ZNRFRODGXWVJIU-SSDOTTSWSA-N 1 0 141.214 0.496 40 0 ACABRO CO[C@@H](C)C[NH2+][C@@H]1CCN(C)C1 96528806 171141818 /nfs/dbraw/zinc/14/18/18/171141818.db2.gz NPXMVHXOTUCGBB-DTWKUNHWSA-N 1 0 172.272 0.315 40 0 ACABRO CO[C@@H]1[C@H](C[NH3+])C12CCOCC2 96509563 171141837 /nfs/dbraw/zinc/14/18/37/171141837.db2.gz UODZPLOZVHCKGY-JGVFFNPUSA-N 1 0 171.240 0.387 40 0 ACABRO CO[C@@H](C)C[NH2+][C@H]1CCN(C)C1 96528810 171141853 /nfs/dbraw/zinc/14/18/53/171141853.db2.gz NPXMVHXOTUCGBB-IUCAKERBSA-N 1 0 172.272 0.315 40 0 ACABRO CO[C@@H]1[C@@H]([NH3+])C12CCOCC2 96509569 171141907 /nfs/dbraw/zinc/14/19/07/171141907.db2.gz VCEKTHRYBQROFG-RNFRBKRXSA-N 1 0 157.213 0.139 40 0 ACABRO OC[C@@H]1C[C@@H]1C[NH+]1CCCC1 96509340 171141938 /nfs/dbraw/zinc/14/19/38/171141938.db2.gz WPYBEZMKMDTWEN-BDAKNGLRSA-N 1 0 155.241 0.711 40 0 ACABRO CO[C@@H](C)C[NH2+]C[C@@H](C)OC 96528753 171141956 /nfs/dbraw/zinc/14/19/56/171141956.db2.gz NJQACFVMBSAECJ-OCAPTIKFSA-N 1 0 161.245 0.646 40 0 ACABRO [NH3+]CC1([C@H](O)C2CCC2)CC1 96527032 171141972 /nfs/dbraw/zinc/14/19/72/171141972.db2.gz IWWMKHRBKIHGPX-MRVPVSSYSA-N 1 0 155.241 0.886 40 0 ACABRO CC(C)O[C@H]1C[C@H]2C[NH2+]CCN2C1 96511343 171141994 /nfs/dbraw/zinc/14/19/94/171141994.db2.gz CWXZFBZXCHKUJR-UWVGGRQHSA-N 1 0 184.283 0.458 40 0 ACABRO c1cnc(OC2CC3(C[NH2+]C3)C2)nc1 96509162 171141998 /nfs/dbraw/zinc/14/19/98/171141998.db2.gz WEMVRESEBKIQDZ-UHFFFAOYSA-N 1 0 191.234 0.607 40 0 ACABRO CO[C@@H]1[C@H]([NH3+])C12CCOCC2 96509567 171142034 /nfs/dbraw/zinc/14/20/34/171142034.db2.gz VCEKTHRYBQROFG-NKWVEPMBSA-N 1 0 157.213 0.139 40 0 ACABRO CCC1(C(=O)C[NH3+])CC1 96509268 171142052 /nfs/dbraw/zinc/14/20/52/171142052.db2.gz ZOLRTTJJXQTRFM-UHFFFAOYSA-N 1 0 127.187 0.704 40 0 ACABRO CO[C@@H]1[C@H]([NH3+])C12CCCC2 96509591 171142061 /nfs/dbraw/zinc/14/20/61/171142061.db2.gz SQROBBBSWMJFNA-NKWVEPMBSA-N 1 0 141.214 0.903 40 0 ACABRO C1CN2C[C@@H](OCC3CC3)C[C@@H]2C[NH2+]1 96511335 171142071 /nfs/dbraw/zinc/14/20/71/171142071.db2.gz YMCBBSNMXOYLGZ-MNOVXSKESA-N 1 0 196.294 0.459 40 0 ACABRO CO[C@@H](C)C[NH2+]C1CCN(C)CC1 96528798 171142076 /nfs/dbraw/zinc/14/20/76/171142076.db2.gz CJWKDZVBPJRIDD-VIFPVBQESA-N 1 0 186.299 0.705 40 0 ACABRO CO[C@@H]1[C@H]([NH3+])C1(C)C 96509582 171142080 /nfs/dbraw/zinc/14/20/80/171142080.db2.gz CNRNYTDDDOKUOC-CRCLSJGQSA-N 1 0 115.176 0.369 40 0 ACABRO CO[C@@H]1[C@@H](C[NH3+])C1(C)C 96509577 171142084 /nfs/dbraw/zinc/14/20/84/171142084.db2.gz BGCAOUNKDVTNDM-PHDIDXHHSA-N 1 0 129.203 0.616 40 0 ACABRO CO[C@@H](C)C[NH2+]C1CCOCC1 96528791 171142092 /nfs/dbraw/zinc/14/20/92/171142092.db2.gz GIFDNNLKNKGRLE-QMMMGPOBSA-N 1 0 173.256 0.790 40 0 ACABRO [NH3+]CCC(=O)NC1CCSCC1 96523429 171142094 /nfs/dbraw/zinc/14/20/94/171142094.db2.gz YCEIMNPDVHGSRL-UHFFFAOYSA-N 1 0 188.296 0.347 40 0 ACABRO C1CN2C[C@H](OCC3CC3)C[C@@H]2C[NH2+]1 96511334 171142095 /nfs/dbraw/zinc/14/20/95/171142095.db2.gz YMCBBSNMXOYLGZ-GHMZBOCLSA-N 1 0 196.294 0.459 40 0 ACABRO CO[C@@H]1[C@@H](C[NH3+])C12CCOCC2 96509565 171142103 /nfs/dbraw/zinc/14/21/03/171142103.db2.gz UODZPLOZVHCKGY-HTQZYQBOSA-N 1 0 171.240 0.387 40 0 ACABRO C[N@@H+]1CCc2[nH]c(=O)ccc2C1 96515765 171142117 /nfs/dbraw/zinc/14/21/17/171142117.db2.gz YMIHNICOLWKMKW-UHFFFAOYSA-N 1 0 164.208 0.363 40 0 ACABRO CO[C@@H]1[C@@H]([NH3+])C12CCCC2 96509593 171142132 /nfs/dbraw/zinc/14/21/32/171142132.db2.gz SQROBBBSWMJFNA-RNFRBKRXSA-N 1 0 141.214 0.903 40 0 ACABRO COC(=O)[C@H]1C[N@@H+]2CCC[C@@H]2CO1 98210261 171143152 /nfs/dbraw/zinc/14/31/52/171143152.db2.gz BTQWSGIBAROLHY-HTQZYQBOSA-N 1 0 185.223 0.023 40 0 ACABRO C[S@@](=O)(=S)OCCCCC[NH3+] 103700917 171147520 /nfs/dbraw/zinc/14/75/20/171147520.db2.gz DZJITDUXOFBZBP-NSHDSACASA-N 1 0 197.325 0.423 40 0 ACABRO [NH3+]C12CCC(C1)C2 104555562 171147962 /nfs/dbraw/zinc/14/79/62/171147962.db2.gz LJSGYBIBMRMMTK-UHFFFAOYSA-N 1 0 97.161 0.888 40 0 ACABRO CC(C)O[C@H]1CC[NH2+]C1 42783048 171148702 /nfs/dbraw/zinc/14/87/02/171148702.db2.gz IYKVTPKGWBIZFR-ZETCQYMHSA-N 1 0 129.203 0.773 40 0 in-vitro ACABRO C1C[NH2+]C[C@@]2(C1)CCN2[C@H]1CCOC1 107736613 171150419 /nfs/dbraw/zinc/15/04/19/171150419.db2.gz TYPUUIFKFVUDQK-WDEREUQCSA-N 1 0 196.294 0.603 40 0 ACABRO CN1CCC([NH2+]CCCCO)CC1 43445457 171150443 /nfs/dbraw/zinc/15/04/43/171150443.db2.gz IJGLOGUJWLDCDC-UHFFFAOYSA-N 1 0 186.299 0.443 40 0 ACABRO [NH3+]C12CCC(CO)(C1)C2 238610103 171156342 /nfs/dbraw/zinc/15/63/42/171156342.db2.gz PLIMLQDDYGGJIR-UHFFFAOYSA-N 1 0 127.187 0.250 40 0 ACABRO [NH3+]CC12CC(CO)(C1)C2 238615553 171156866 /nfs/dbraw/zinc/15/68/66/171156866.db2.gz XCFSSRLREKGGNO-UHFFFAOYSA-N 1 0 127.187 0.108 40 0 ACABRO F[C@H]1CCC12C[NH2+]C2 238538346 171156909 /nfs/dbraw/zinc/15/69/09/171156909.db2.gz PFIVKEVGHOCJLA-YFKPBYRVSA-N 1 0 115.151 0.708 40 0 ACABRO COC(=O)[C@@H]1CC[NH2+][C@H](C)[C@@H]1C 142760427 171159759 /nfs/dbraw/zinc/15/97/59/171159759.db2.gz FNIZSZIOMCNXAV-XLPZGREQSA-N 1 0 171.240 0.794 40 0 ACABRO CN(C)C(=[NH2+])Cl 5508944 171160877 /nfs/dbraw/zinc/16/08/77/171160877.db2.gz AAIJIFVGZFZMOW-UHFFFAOYSA-N 1 0 106.556 0.722 40 0 ACABRO CCOC(=N)C1CC[NH2+]CC1 104517625 171163456 /nfs/dbraw/zinc/16/34/56/171163456.db2.gz YEXMZQHJQUWNPJ-UHFFFAOYSA-N 1 0 156.229 1.000 40 0 ACABRO CC1(C)C[C@H]1C(=O)NC1CC[NH2+]CC1 165515106 171165050 /nfs/dbraw/zinc/16/50/50/171165050.db2.gz YVJNHOZTUXBJTE-VIFPVBQESA-N 1 0 196.294 0.901 40 0 ACABRO CC(C)OC1(C)C[NH2+]C1 149060935 344061790 /nfs/dbraw/zinc/06/17/90/344061790.db2.gz NWNVOVCJWZZWFE-UHFFFAOYSA-N 1 0 129.203 0.773 40 0 ACABRO CN1C(=O)CCC[C@@H]2C[NH2+]CC[C@H]21 82395180 171170319 /nfs/dbraw/zinc/17/03/19/171170319.db2.gz HXHSLJFKABEDMP-RKDXNWHRSA-N 1 0 182.267 0.607 40 0 ACABRO Cc1ccnc(CC[NH3+])c1 20412736 171171626 /nfs/dbraw/zinc/17/16/26/171171626.db2.gz FRVGEOZWNACBKY-UHFFFAOYSA-N 1 0 136.198 0.891 40 0 ACABRO CN1CC2(CCCC[NH2+]2)C1 82410170 171172310 /nfs/dbraw/zinc/17/23/10/171172310.db2.gz QSNDDQRDKONJEQ-UHFFFAOYSA-N 1 0 140.230 0.444 40 0 ACABRO OC[C@@H]1C[C@@]12CCC[NH2+]C2 215153421 171180379 /nfs/dbraw/zinc/18/03/79/171180379.db2.gz MUZPBBXMRVAAOW-JGVFFNPUSA-N 1 0 141.214 0.368 40 0 ACABRO CC(=O)Nc1cccc(C(N)=[NH2+])c1 83272636 171180611 /nfs/dbraw/zinc/18/06/11/171180611.db2.gz YFVOBXLYFDDEFM-UHFFFAOYSA-N 1 0 177.207 0.929 40 0 ACABRO [NH3+]CC1(O)CCC(F)(F)CC1 215643461 171180807 /nfs/dbraw/zinc/18/08/07/171180807.db2.gz IDKMZTVFJQPUIC-UHFFFAOYSA-N 1 0 165.183 0.886 40 0 ACABRO COC(=O)[C@@H]1CC[C@H]([NH+](C)C)C1 217902908 171182297 /nfs/dbraw/zinc/18/22/97/171182297.db2.gz YCNKVCWMUYJQDG-SFYZADRCSA-N 1 0 171.240 0.890 40 0 ACABRO CC[NH+](CC)[C@@H](C)C(=O)OC 22122923 171182336 /nfs/dbraw/zinc/18/23/36/171182336.db2.gz SLWBCYUQOTYQMJ-ZETCQYMHSA-N 1 0 159.229 0.890 40 0 ACABRO COC(=O)[C@@H]1CC[C@@H]([NH+](C)C)C1 217903057 171182404 /nfs/dbraw/zinc/18/24/04/171182404.db2.gz YCNKVCWMUYJQDG-HTQZYQBOSA-N 1 0 171.240 0.890 40 0 ACABRO COC(=O)[C@H]1CC[C@@H]([NH+](C)C)C1 217903145 171182458 /nfs/dbraw/zinc/18/24/58/171182458.db2.gz YCNKVCWMUYJQDG-JGVFFNPUSA-N 1 0 171.240 0.890 40 0 ACABRO CN(C)c1nc(C[NH3+])c2n1CCCC2 218890512 171182481 /nfs/dbraw/zinc/18/24/81/171182481.db2.gz ZEHZOFUNMHPLNN-UHFFFAOYSA-N 1 0 194.282 0.744 40 0 ACABRO COC(=O)[C@H]1CC[C@H]([NH+](C)C)C1 217902999 171182556 /nfs/dbraw/zinc/18/25/56/171182556.db2.gz YCNKVCWMUYJQDG-YUMQZZPRSA-N 1 0 171.240 0.890 40 0 ACABRO [NH3+]CC12C3C4C1C1C2C3C41F 329780368 171183616 /nfs/dbraw/zinc/18/36/16/171183616.db2.gz PNRQQYFLVSRYQH-UHFFFAOYSA-N 1 0 151.184 0.405 40 0 ACABRO COC(=O)[C@H]1C[N@@H+]2CCC[C@H]2CO1 238850469 171186759 /nfs/dbraw/zinc/18/67/59/171186759.db2.gz BTQWSGIBAROLHY-JGVFFNPUSA-N 1 0 185.223 0.023 40 0 ACABRO F[C@@H]1CCC12C[NH2+]C2 238713198 171186773 /nfs/dbraw/zinc/18/67/73/171186773.db2.gz PFIVKEVGHOCJLA-RXMQYKEDSA-N 1 0 115.151 0.708 40 0 ACABRO [NH3+]C[C@@H]1[C@@H]2CN(c3ccncn3)C[C@@H]21 247637345 171187130 /nfs/dbraw/zinc/18/71/30/171187130.db2.gz FCNXFDSORRCQQY-AYMMMOKOSA-N 1 0 190.250 0.118 40 0 ACABRO [NH3+]C[C@@H]1[C@@H]2CCOC[C@@H]21 242701434 171187391 /nfs/dbraw/zinc/18/73/91/171187391.db2.gz WDONDCVYDPRSRT-XVMARJQXSA-N 1 0 127.187 0.228 40 0 ACABRO [NH3+]C[C@H]1[C@@H]2CN(c3ccncn3)C[C@H]12 247637347 171187447 /nfs/dbraw/zinc/18/74/47/171187447.db2.gz FCNXFDSORRCQQY-PSVAKVPMSA-N 1 0 190.250 0.118 40 0 ACABRO OC1(C[NH+]2CCOCC2)CCCC1 19727561 171187662 /nfs/dbraw/zinc/18/76/62/171187662.db2.gz YRHZXTSBRKOVDL-UHFFFAOYSA-N 1 0 185.267 0.624 40 0 ACABRO Cn1nccc1CN1CCC[NH2+]CC1 41045881 171189426 /nfs/dbraw/zinc/18/94/26/171189426.db2.gz KPOQQAIATOMLAZ-UHFFFAOYSA-N 1 0 194.282 0.215 40 0 ACABRO [NH3+]CC12CCC(CO)(CC1)C2 306145668 171190883 /nfs/dbraw/zinc/19/08/83/171190883.db2.gz MWJGPKUYQZMKKB-UHFFFAOYSA-N 1 0 155.241 0.888 40 0 ACABRO C1C[NH2+]C2(CCC2)COC1 306145279 171191175 /nfs/dbraw/zinc/19/11/75/171191175.db2.gz AHDHADWSWRZUDK-UHFFFAOYSA-N 1 0 141.214 0.919 40 0 ACABRO NCC(=O)OC1CCCC1 48632245 171192813 /nfs/dbraw/zinc/19/28/13/171192813.db2.gz PFXFFCDUAZPXOZ-UHFFFAOYSA-N 1 0 143.186 0.431 40 0 ACABRO Cn1nccc1C[NH2+]CCCCO 70904611 171195079 /nfs/dbraw/zinc/19/50/79/171195079.db2.gz FSJZTYLIQLJZJX-UHFFFAOYSA-N 1 0 183.255 0.282 40 0 ACABRO CC1(C)C[C@@H]1C(=O)NC1CC[NH2+]CC1 165514992 171196098 /nfs/dbraw/zinc/19/60/98/171196098.db2.gz YVJNHOZTUXBJTE-SECBINFHSA-N 1 0 196.294 0.901 40 0 ACABRO CN(C)C(=O)NC1CC[NH+](C)CC1 60313114 171197048 /nfs/dbraw/zinc/19/70/48/171197048.db2.gz WDMQNQCBLXTVOL-UHFFFAOYSA-N 1 0 185.271 0.352 40 0 ACABRO CN1CCCC[C@@H]1C(N)=[NH2+] 66055361 171199029 /nfs/dbraw/zinc/19/90/29/171199029.db2.gz HYMZONSDIHUDRS-ZCFIWIBFSA-N 1 0 141.218 0.407 40 0 ACABRO O=c1[nH]c(=S)[nH]c2c1C[NH2+]CC2 67175932 171199615 /nfs/dbraw/zinc/19/96/15/171199615.db2.gz LJZJIMRIOGODSV-UHFFFAOYSA-N 1 0 183.236 0.490 40 0 ACABRO c1cnc([C@@H]2CC[NH2+]C2)nc1 15020785 171204547 /nfs/dbraw/zinc/20/45/47/171204547.db2.gz LPULOUDNRALULV-SSDOTTSWSA-N 1 0 149.197 0.554 40 0 ACABRO c1cnc([C@H]2CC[NH2+]C2)nc1 15020787 171204826 /nfs/dbraw/zinc/20/48/26/171204826.db2.gz LPULOUDNRALULV-ZETCQYMHSA-N 1 0 149.197 0.554 40 0 ACABRO [NH3+]C12CCC(F)(C1)C2 329780351 171208625 /nfs/dbraw/zinc/20/86/25/171208625.db2.gz JWSSEEFWRZXKGK-UHFFFAOYSA-N 1 0 115.151 0.980 40 0 ACABRO [NH3+]CC12CC(F)(C1)C2 329780420 171208709 /nfs/dbraw/zinc/20/87/09/171208709.db2.gz XVMMFHNUAVOSKX-UHFFFAOYSA-N 1 0 115.151 0.837 40 0 ACABRO [NH3+]C12C3C4C1C1C2C3C41Cl 329780385 171208857 /nfs/dbraw/zinc/20/88/57/171208857.db2.gz UHNXATACJCOWHX-UHFFFAOYSA-N 1 0 153.612 0.427 40 0 ACABRO [NH3+]C12CC(CF)(C1)C2 329780362 171208988 /nfs/dbraw/zinc/20/89/88/171208988.db2.gz MRYXUZRHDSBRSK-UHFFFAOYSA-N 1 0 115.151 0.837 40 0 ACABRO [NH3+]C12C3C4C1C1C2C3C41F 34075427 171212808 /nfs/dbraw/zinc/21/28/08/171212808.db2.gz RKVGEDJDMZPBCE-UHFFFAOYSA-N 1 0 137.157 0.157 40 0 ACABRO C1CNC2[NH2+]CCCC2C1 19332012 171213357 /nfs/dbraw/zinc/21/33/57/171213357.db2.gz PIHAUZGWAXLKCA-UHFFFAOYSA-N 1 0 140.230 0.696 40 0 ACABRO OC1(C[NH+]2CCCC2)CCC1 122090293 171213408 /nfs/dbraw/zinc/21/34/08/171213408.db2.gz HDFQDWINIPUHSG-UHFFFAOYSA-N 1 0 155.241 0.997 40 0 ACABRO C=CC(N)=[NH2+] 1723229 171215119 /nfs/dbraw/zinc/21/51/19/171215119.db2.gz AXPUQAAUHKSVKR-UHFFFAOYSA-N 1 0 70.095 0.108 40 0 in-vitro ACABRO Nc1ccc2[nH]c(N)[nH+]c2c1 26898619 171215756 /nfs/dbraw/zinc/21/57/56/171215756.db2.gz IFNLHIRHJNDMBM-UHFFFAOYSA-N 1 0 148.169 0.727 40 0 ACABRO C[NH+](C)CCOc1ccc(N)c(N)c1 26511098 171215931 /nfs/dbraw/zinc/21/59/31/171215931.db2.gz FOQMUVRIBLMRNQ-UHFFFAOYSA-N 1 0 195.266 0.791 40 0 ACABRO C1CNCC[N@H+](C[C@H]2CCOC2)C1 38087002 171216314 /nfs/dbraw/zinc/21/63/14/171216314.db2.gz WGFJRRTWIAMHMD-SNVBAGLBSA-N 1 0 184.283 0.318 40 0 ACABRO C1CNCC[N@H+](C[C@@H]2CCOC2)C1 38087001 171216382 /nfs/dbraw/zinc/21/63/82/171216382.db2.gz WGFJRRTWIAMHMD-JTQLQIEISA-N 1 0 184.283 0.318 40 0 ACABRO COc1ccc(OC)c(C(N)=[NH2+])c1 34060885 171217079 /nfs/dbraw/zinc/21/70/79/171217079.db2.gz CTIPYOFWSRZGEL-UHFFFAOYSA-N 1 0 180.207 0.988 40 0 ACABRO CC1(C)OCC2(CC[NH2+]CC2)O1 43220620 171217913 /nfs/dbraw/zinc/21/79/13/171217913.db2.gz NJRALFNMROOLGA-UHFFFAOYSA-N 1 0 171.240 0.892 40 0 in-vitro ACABRO Cn1nccc1NC(=O)[C@@H]1CCC[NH2+]1 44593734 171218459 /nfs/dbraw/zinc/21/84/59/171218459.db2.gz WVXLTVJWZUSYAB-ZETCQYMHSA-N 1 0 194.238 0.111 40 0 ACABRO Cn1nccc1NC(=O)[C@H]1CCC[NH2+]1 77461814 171219786 /nfs/dbraw/zinc/21/97/86/171219786.db2.gz WVXLTVJWZUSYAB-SSDOTTSWSA-N 1 0 194.238 0.111 40 0 ACABRO [NH3+]Cc1ccc2c(c1)C(=O)NC2=O 78220250 171219859 /nfs/dbraw/zinc/21/98/59/171219859.db2.gz QBBANBUPXAIDCU-UHFFFAOYSA-N 1 0 176.175 0.029 40 0 ACABRO OC1(C[NH+]2CCOCC2)CCC1 79096565 171220522 /nfs/dbraw/zinc/22/05/22/171220522.db2.gz MZNPODWMBISQKT-UHFFFAOYSA-N 1 0 171.240 0.234 40 0 ACABRO [NH3+]CC(=O)N1CCC[C@H]2CCC[C@H]21 83700533 171222963 /nfs/dbraw/zinc/22/29/63/171222963.db2.gz YKIXPMVWSVTGBV-RKDXNWHRSA-N 1 0 182.267 0.736 40 0 ACABRO [NH3+]CC(=O)N1CCC[C@@H]2CCC[C@@H]21 83700541 171222974 /nfs/dbraw/zinc/22/29/74/171222974.db2.gz YKIXPMVWSVTGBV-IUCAKERBSA-N 1 0 182.267 0.736 40 0 ACABRO [NH3+]CC(=O)N1CCC[C@H]2CCC[C@@H]21 83700539 171223008 /nfs/dbraw/zinc/22/30/08/171223008.db2.gz YKIXPMVWSVTGBV-BDAKNGLRSA-N 1 0 182.267 0.736 40 0 ACABRO [NH3+]CC(=O)N1CCC[C@@H]2CCC[C@H]21 83700536 171223548 /nfs/dbraw/zinc/22/35/48/171223548.db2.gz YKIXPMVWSVTGBV-DTWKUNHWSA-N 1 0 182.267 0.736 40 0 ACABRO CC(C)(O)[C@@H](F)C[NH3+] 149560160 344067593 /nfs/dbraw/zinc/06/75/93/344067593.db2.gz QNFKDKWENVIYDB-BYPYZUCNSA-N 1 0 121.155 0.054 40 0 ACABRO CC(C)[C@H]([NH3+])C(=O)C1CC1 149614570 344068761 /nfs/dbraw/zinc/06/87/61/344068761.db2.gz OIUXRCBKXRFLIY-ZETCQYMHSA-N 1 0 141.214 0.949 40 0 ACABRO CCn1nccc1C[NH2+]CCN(C)C 160203256 344159692 /nfs/dbraw/zinc/15/96/92/344159692.db2.gz JAWLZIZXZMBUGR-UHFFFAOYSA-N 1 0 196.298 0.554 40 0 ACABRO COCCOc1cnccc1C[NH3+] 162461535 344209129 /nfs/dbraw/zinc/20/91/29/344209129.db2.gz ILZOBRGOICCGIU-UHFFFAOYSA-N 1 0 182.223 0.566 40 0 ACABRO Cn1nccc1[C@H]1C[C@@H]1C[NH3+] 164775602 344252394 /nfs/dbraw/zinc/25/23/94/344252394.db2.gz CLRWYPCOFFOSDC-RQJHMYQMSA-N 1 0 151.213 0.482 40 0 ACABRO CN(C)C(=O)CC1CC[NH+](C)CC1 168468973 344331336 /nfs/dbraw/zinc/33/13/36/344331336.db2.gz YHVJIKPEGLMQIT-UHFFFAOYSA-N 1 0 184.283 0.807 40 0 ACABRO CC(C)[C@H]([NH3+])Cn1nccn1 169726483 344351727 /nfs/dbraw/zinc/35/17/27/344351727.db2.gz RTISDJBAIXCGFT-SSDOTTSWSA-N 1 0 154.217 0.261 40 0 ACABRO CC(C)[C@@H]([NH3+])Cn1nccn1 169726484 344351791 /nfs/dbraw/zinc/35/17/91/344351791.db2.gz RTISDJBAIXCGFT-ZETCQYMHSA-N 1 0 154.217 0.261 40 0 ACABRO CC[N@@H+]1C[C@H](O)C[C@H]1C 200139651 344362934 /nfs/dbraw/zinc/36/29/34/344362934.db2.gz WZPBVXWTILVDKD-RNFRBKRXSA-N 1 0 129.203 0.461 40 0 ACABRO Cn1ncc2c1CC[C@@H](C[NH3+])C2 212228051 344380005 /nfs/dbraw/zinc/38/00/05/344380005.db2.gz LYMZQFPRHSIIRV-SSDOTTSWSA-N 1 0 165.240 0.484 40 0 ACABRO CC[C@H]1C[C@H](C(N)=O)CC[NH2+]1 215332279 344388423 /nfs/dbraw/zinc/38/84/23/344388423.db2.gz FEQBRJPKPRATAZ-RQJHMYQMSA-N 1 0 156.229 0.250 40 0 ACABRO COC(=O)[C@@H]1C[C@@]12CCC[NH2+]C2 215527005 344389502 /nfs/dbraw/zinc/38/95/02/344389502.db2.gz RHURTGINJXVCQQ-IONNQARKSA-N 1 0 169.224 0.549 40 0 ACABRO C[C@H]1C[C@@H](C[NH3+])C(=O)N(C)C1 217545217 344402805 /nfs/dbraw/zinc/40/28/05/344402805.db2.gz YMBXJJNRACTPPT-BQBZGAKWSA-N 1 0 156.229 0.060 40 0 ACABRO CC[C@H]1C[C@H](O)[C@@H](C)[NH2+]1 217869832 344407049 /nfs/dbraw/zinc/40/70/49/344407049.db2.gz WOZOZXZHTKYYGA-VQVTYTSYSA-N 1 0 129.203 0.508 40 0 ACABRO C[C@H]1C[C@H](O)[C@@H](C)[NH2+]1 217869539 344407082 /nfs/dbraw/zinc/40/70/82/344407082.db2.gz UDVPDDAIPDEMDZ-JKUQZMGJSA-N 1 0 115.176 0.118 40 0 ACABRO CC[C@@H]1C[C@@H](O)C[N@@H+]1CCF 217875173 344407537 /nfs/dbraw/zinc/40/75/37/344407537.db2.gz MXKKVEPSYNPNCA-HTQZYQBOSA-N 1 0 161.220 0.801 40 0 ACABRO CC(C)[C@@H]1C[C@@H](O)[C@@H](C)[NH2+]1 217870655 344407540 /nfs/dbraw/zinc/40/75/40/344407540.db2.gz WMPXZLYSZSKPML-GJMOJQLCSA-N 1 0 143.230 0.754 40 0 ACABRO CC[C@@H]1C[C@H](O)C[N@@H+]1CCF 217875335 344407547 /nfs/dbraw/zinc/40/75/47/344407547.db2.gz MXKKVEPSYNPNCA-SFYZADRCSA-N 1 0 161.220 0.801 40 0 ACABRO CC[C@H]1C[C@H](O)C[N@@H+]1CCOC 217874722 344407604 /nfs/dbraw/zinc/40/76/04/344407604.db2.gz OVNTVNYSCJHULR-IUCAKERBSA-N 1 0 173.256 0.478 40 0 ACABRO C[C@H]1C[C@H]2C[NH2+]CC[C@@H]2O1 218706167 344415176 /nfs/dbraw/zinc/41/51/76/344415176.db2.gz XPIMHZZYRMKPNT-FXQIFTODSA-N 1 0 141.214 0.773 40 0 ACABRO CC(C)[N@@H+]1C[C@@H]2NCCO[C@@H]2C1 218698218 344415197 /nfs/dbraw/zinc/41/51/97/344415197.db2.gz QLOLGDLXFSSXPP-DTWKUNHWSA-N 1 0 170.256 0.067 40 0 ACABRO C[C@H]1CN(C(=[NH2+])CO)C[C@@H](C)O1 218745137 344415744 /nfs/dbraw/zinc/41/57/44/344415744.db2.gz IZQPMRVWZGEVDR-KNVOCYPGSA-N 1 0 172.228 0.065 40 0 ACABRO C[C@H](C[NH3+])CO[C@@H]1CCOC1 218825208 344416799 /nfs/dbraw/zinc/41/67/99/344416799.db2.gz AXYBOBUCKDJMRN-HTQZYQBOSA-N 1 0 159.229 0.387 40 0 ACABRO Cn1cc[n+](-c2cccc(N)c2)c1 218918441 344418241 /nfs/dbraw/zinc/41/82/41/344418241.db2.gz BGOKBKCMVUWMKS-UHFFFAOYSA-N 1 0 174.227 0.884 40 0 ACABRO C[C@]12CC[C@H](O)[C@H](C[NH2+]1)C2 225797131 344487515 /nfs/dbraw/zinc/48/75/15/344487515.db2.gz NBFJGLBJKQMASU-BIIVOSGPSA-N 1 0 141.214 0.509 40 0 ACABRO C[C@]12CC[C@H]([NH3+])[C@H](C1)C(=O)N2 225796754 344487525 /nfs/dbraw/zinc/48/75/25/344487525.db2.gz BXTJIJXBUCTPAU-HAFWLYHUSA-N 1 0 154.213 0.002 40 0 ACABRO CC(=O)N1[C@@H](C)[C@H](C)[NH2+][C@@H](C)[C@@H]1C 225620064 344483694 /nfs/dbraw/zinc/48/36/94/344483694.db2.gz VSXCRGOTCLUJJF-JBDRJPRFSA-N 1 0 184.283 0.992 40 0 ACABRO COC(=O)[C@@H]1C[NH2+]C[C@H]1c1ccco1 229207471 344585979 /nfs/dbraw/zinc/58/59/79/344585979.db2.gz JHULDCZLFJCRCK-HTQZYQBOSA-N 1 0 195.218 0.756 40 0 ACABRO c1cnc(C[C@@H]2CC[NH2+]C2)cn1 230458876 344636672 /nfs/dbraw/zinc/63/66/72/344636672.db2.gz HLFSEGNEHMFVDL-QMMMGPOBSA-N 1 0 163.224 0.629 40 0 ACABRO CC(C)[C@H]1CC[NH+]=C(N)N1 232741547 344688925 /nfs/dbraw/zinc/68/89/25/344688925.db2.gz UMTNXBIGIUHKQX-ZCFIWIBFSA-N 1 0 141.218 0.319 40 0 ACABRO COC1CC2(CC[NH2+]2)C1 234813944 344728825 /nfs/dbraw/zinc/72/88/25/344728825.db2.gz NSLASSRUWPFIKL-UHFFFAOYSA-N 1 0 127.187 0.527 40 0 ACABRO COC1CC2(CC[NH2+]C2)C1 234814001 344728831 /nfs/dbraw/zinc/72/88/31/344728831.db2.gz DOHIGAHYHFIRFN-UHFFFAOYSA-N 1 0 141.214 0.775 40 0 ACABRO Cc1c(C[NH2+]CCCCO)cnn1C 235754834 344765675 /nfs/dbraw/zinc/76/56/75/344765675.db2.gz QVFQNIVJCUECDH-UHFFFAOYSA-N 1 0 197.282 0.591 40 0 ACABRO O=S1(=O)CCCC[C@@]12CC[NH2+]C2 257832420 190613830 /nfs/dbraw/zinc/61/38/30/190613830.db2.gz JSLHIWQELPVJSX-QMMMGPOBSA-N 1 0 189.280 0.317 40 0 ACABRO [NH3+]C1CCN(c2cnsn2)CC1 409421799 190614177 /nfs/dbraw/zinc/61/41/77/190614177.db2.gz VGCYSESQLPLPAD-UHFFFAOYSA-N 1 0 184.268 0.466 40 0 ACABRO COC(=O)C12CCCC([NH3+])(C1)C2 238375721 344803866 /nfs/dbraw/zinc/80/38/66/344803866.db2.gz OBGWIWOYWWGXAT-UHFFFAOYSA-N 1 0 169.224 0.821 40 0 ACABRO [NH3+]C[C@]1(O)CCCC(F)(F)C1 238582048 344814353 /nfs/dbraw/zinc/81/43/53/344814353.db2.gz JIFPGOVWBADNSG-LURJTMIESA-N 1 0 165.183 0.886 40 0 ACABRO [NH3+]Cc1ccc2c(c1)COC2=O 238627910 344816521 /nfs/dbraw/zinc/81/65/21/344816521.db2.gz NQXITLCDIWDXFW-UHFFFAOYSA-N 1 0 163.176 0.816 40 0 ACABRO COC(=O)[C@@H]1[C@H]2CCC[NH2+][C@H]21 250433444 344833976 /nfs/dbraw/zinc/83/39/76/344833976.db2.gz UZUQEDOJHUVIDO-FSDSQADBSA-N 1 0 155.197 0.157 40 0 ACABRO F[C@H]1C[C@@H]2C[NH2+]C[C@@H]2C1 250644355 344838415 /nfs/dbraw/zinc/83/84/15/344838415.db2.gz JARJBXACNCCARV-ZMONIFLSSA-N 1 0 129.178 0.954 40 0 ACABRO C[C@H]1CC[C@H]1C(=O)N1CCC[NH2+]CC1 252492049 344899765 /nfs/dbraw/zinc/89/97/65/344899765.db2.gz MBKPKFZFDDEVHC-VHSXEESVSA-N 1 0 196.294 0.854 40 0 ACABRO [NH3+]C1CC(c2nnc3n2CCC3)C1 256052447 344938758 /nfs/dbraw/zinc/93/87/58/344938758.db2.gz NIZZZXHCYHTFJL-UHFFFAOYSA-N 1 0 178.239 0.429 40 0 ACABRO CC[C@@]1(C)C[C@@]1(N)C[NH3+] 256052999 344938937 /nfs/dbraw/zinc/93/89/37/344938937.db2.gz PPFBATKBRZNGPO-NKWVEPMBSA-N 1 0 128.219 0.463 40 0 ACABRO CC1(C)CCO[C@@H]1[C@@H](O)C[NH3+] 256054473 344939914 /nfs/dbraw/zinc/93/99/14/344939914.db2.gz WLHVIQBLMADJPV-NKWVEPMBSA-N 1 0 159.229 0.121 40 0 ACABRO CN1C(=O)[C@H]([NH3+])C12CCCCC2 256054708 344940098 /nfs/dbraw/zinc/94/00/98/344940098.db2.gz XLBKHNVNCUSSIO-ZETCQYMHSA-N 1 0 168.240 0.489 40 0 ACABRO CN(C)C(=O)[C@H]1CC2(CCC2)C[NH2+]1 256054802 344940151 /nfs/dbraw/zinc/94/01/51/344940151.db2.gz XWAQMFRTMZBWBX-MRVPVSSYSA-N 1 0 182.267 0.607 40 0 ACABRO c1[nH]nc2c1CC[C@H]1C[NH2+]C[C@@H]21 257228048 344941634 /nfs/dbraw/zinc/94/16/34/344941634.db2.gz FSCBFEFTBALJCJ-POYBYMJQSA-N 1 0 163.224 0.659 40 0 ACABRO CNC(=O)c1cn[nH]c1[C@H]1CCC[NH2+]1 257267903 344941641 /nfs/dbraw/zinc/94/16/41/344941641.db2.gz MJJMHLSKGSOMDJ-SSDOTTSWSA-N 1 0 194.238 0.194 40 0 ACABRO c1[nH]nc2c1CC[C@H]1C[NH2+]C[C@H]21 257228050 344941652 /nfs/dbraw/zinc/94/16/52/344941652.db2.gz FSCBFEFTBALJCJ-XPUUQOCRSA-N 1 0 163.224 0.659 40 0 ACABRO C[C@@]12CCCC[NH2+][C@@H]1CCC(=O)N2 257302657 344941655 /nfs/dbraw/zinc/94/16/55/344941655.db2.gz SDSPSGBGWZUVBN-PSASIEDQSA-N 1 0 182.267 0.797 40 0 ACABRO C[NH+](C)[C@H]1C[C@H](CO)C1 306426657 345284138 /nfs/dbraw/zinc/28/41/38/345284138.db2.gz AUUKYXJUVPYSCS-LJGSYFOKSA-N 1 0 129.203 0.319 40 0 ACABRO C[NH+]1CCC(O)(/C=C/C(C)(C)O)CC1 5395812 207351272 /nfs/dbraw/zinc/35/12/72/207351272.db2.gz MDEMKWKVCVYHON-SNAWJCMRSA-N 1 0 199.294 0.770 40 0 ACABRO c1cnc(OCC2CC[NH2+]CC2)cn1 51869860 207353143 /nfs/dbraw/zinc/35/31/43/207353143.db2.gz BBXTXXSIROQNJB-UHFFFAOYSA-N 1 0 193.250 0.855 40 0 ACABRO CCn1ncnc1C[NH2+]CC1CC1 54498775 207353180 /nfs/dbraw/zinc/35/31/80/207353180.db2.gz AIXKXFCVUHDLLL-UHFFFAOYSA-N 1 0 180.255 0.798 40 0 ACABRO c1cnc(OCC2CC[NH2+]CC2)nc1 51869863 207353355 /nfs/dbraw/zinc/35/33/55/207353355.db2.gz XSHRWOKBLNVINF-UHFFFAOYSA-N 1 0 193.250 0.855 40 0 ACABRO O=S1(=O)CCC[C@@]2(CC[NH2+]C2)C1 68941006 207353631 /nfs/dbraw/zinc/35/36/31/207353631.db2.gz RICDKHOZRBMSGR-QMMMGPOBSA-N 1 0 189.280 0.175 40 0 ACABRO O=S1(=O)CCC[C@]2(CC[NH2+]C2)C1 68941007 207353735 /nfs/dbraw/zinc/35/37/35/207353735.db2.gz RICDKHOZRBMSGR-MRVPVSSYSA-N 1 0 189.280 0.175 40 0 ACABRO O=C1C[C@H](C[NH+]2CCCCCC2)CN1 390829413 346573050 /nfs/dbraw/zinc/57/30/50/346573050.db2.gz YKSSWFJFUBWHLJ-JTQLQIEISA-N 1 0 196.294 0.999 40 0 ACABRO O=C1C[C@@H](C[NH+]2CCCCCC2)CN1 390829414 346573055 /nfs/dbraw/zinc/57/30/55/346573055.db2.gz YKSSWFJFUBWHLJ-SNVBAGLBSA-N 1 0 196.294 0.999 40 0 ACABRO Cc1ccc([C@@H]2C[NH2+]C[C@H]2CO)o1 409423142 346680237 /nfs/dbraw/zinc/68/02/37/346680237.db2.gz PACIQNCZJXVMTK-DTWKUNHWSA-N 1 0 181.235 0.883 40 0 ACABRO OC[C@@]12CCC[N@@H+]1C[C@H](F)C2 584620176 346730672 /nfs/dbraw/zinc/73/06/72/346730672.db2.gz QAJRFPVPHUYVFE-SFYZADRCSA-N 1 0 159.204 0.555 40 0 ACABRO CC[C@H](C)[C@H]([NH3+])C1(O)COC1 584883989 346752331 /nfs/dbraw/zinc/75/23/31/346752331.db2.gz NHTNVXLLEJUAEZ-BQBZGAKWSA-N 1 0 159.229 0.121 40 0 ACABRO CCOC(=O)/C=C1\CC[NH2+]C[C@@H]1F 584905896 346753062 /nfs/dbraw/zinc/75/30/62/346753062.db2.gz WXHCYTYDTLSRIT-IVGLGHLBSA-N 1 0 187.214 0.807 40 0 ACABRO C[C@@H]1CC[C@@H]2NCC[NH2+][C@@H]2C1 19366110 351389613 /nfs/dbraw/zinc/38/96/13/351389613.db2.gz GMSZNXUWXJEGNT-HRDYMLBCSA-N 1 0 154.257 0.736 40 0 ACABRO OCCC[NH2+]CC1CC1 37118370 351463494 /nfs/dbraw/zinc/46/34/94/351463494.db2.gz RKLRRJOINVVYOT-UHFFFAOYSA-N 1 0 129.203 0.368 40 0 ACABRO CCOc1ccc([C@@H]([NH3+])C(N)=O)cc1 37460233 351467843 /nfs/dbraw/zinc/46/78/43/351467843.db2.gz ZXPYNPILWSFTQE-SECBINFHSA-N 1 0 194.234 0.570 40 0 ACABRO CC[C@@H](C)[C@H](CO)[NH2+]C 41050574 351514969 /nfs/dbraw/zinc/51/49/69/351514969.db2.gz HMABCSLFCWFJQF-RQJHMYQMSA-N 1 0 131.219 0.613 40 0 ACABRO O[C@H]1CCC[N@H+](CCn2cccn2)C1 49572739 351547601 /nfs/dbraw/zinc/54/76/01/351547601.db2.gz RHRYLZARNVZMTK-JTQLQIEISA-N 1 0 195.266 0.340 40 0 ACABRO C[C@@]([NH3+])(CO)c1cccs1 70453231 351603909 /nfs/dbraw/zinc/60/39/09/351603909.db2.gz FUDLYGUTUCYVNS-SSDOTTSWSA-N 1 0 157.238 0.914 40 0 ACABRO Cc1ccc([C@H]2CN(C)C[C@H]2[NH3+])o1 242390316 351827112 /nfs/dbraw/zinc/82/71/12/351827112.db2.gz AKEHHWOHPGUYOD-DTWKUNHWSA-N 1 0 180.251 0.944 40 0 ACABRO OC1CCC([NH2+]CCF)CC1 306998038 351980186 /nfs/dbraw/zinc/98/01/86/351980186.db2.gz ARTSFXMGYOPYLP-UHFFFAOYSA-N 1 0 161.220 0.849 40 0 ACABRO CN(C)C(=O)[C@@H]1CCCCC[NH2+]1 81012993 325607084 /nfs/dbraw/zinc/60/70/84/325607084.db2.gz YDFHOZUUROPJNZ-QMMMGPOBSA-N 1 0 170.256 0.607 40 0 ACABRO CC1(C)C[C@H]1C(=O)N[C@@H]1CC[NH2+]C1 221279716 325628867 /nfs/dbraw/zinc/62/88/67/325628867.db2.gz QOYBMDXVQZNLMU-SFYZADRCSA-N 1 0 182.267 0.511 40 0 ACABRO C[C@@]12CC[C@H](O)[C@@H](C[NH2+]1)C2 225797186 325630129 /nfs/dbraw/zinc/63/01/29/325630129.db2.gz NBFJGLBJKQMASU-CSMHCCOUSA-N 1 0 141.214 0.509 40 0 ACABRO NC(=[NH2+])c1ccc2c(c1)OCCO2 34963016 325599549 /nfs/dbraw/zinc/59/95/49/325599549.db2.gz NVOXLGQHAVHXIF-UHFFFAOYSA-N 1 0 178.191 0.742 40 0 ACABRO CC[C@H](O)C[NH2+]Cc1ccncc1 37688656 325599871 /nfs/dbraw/zinc/59/98/71/325599871.db2.gz PFHOZIUPYGLIBS-JTQLQIEISA-N 1 0 180.251 0.942 40 0 ACABRO CCCCN(C)C(=O)C[NH2+]C1CC1 37395059 325600005 /nfs/dbraw/zinc/60/00/05/325600005.db2.gz GTEJFWCUZCATJF-UHFFFAOYSA-N 1 0 184.283 0.997 40 0 ACABRO CCOCCC[NH2+]C[C@H](C)O 37687822 325600094 /nfs/dbraw/zinc/60/00/94/325600094.db2.gz XBLVAWMAUOPSGH-QMMMGPOBSA-N 1 0 161.245 0.383 40 0 ACABRO CCOCCC[NH2+]C[C@@H](C)O 37687821 325600156 /nfs/dbraw/zinc/60/01/56/325600156.db2.gz XBLVAWMAUOPSGH-MRVPVSSYSA-N 1 0 161.245 0.383 40 0 ACABRO CCOCCC[NH2+]C[C@@H](O)CC 37688598 325600165 /nfs/dbraw/zinc/60/01/65/325600165.db2.gz GACMMDFWVQIGIB-VIFPVBQESA-N 1 0 175.272 0.774 40 0 ACABRO CCC(CC)([NH2+]C)C(N)=O 37869805 325600532 /nfs/dbraw/zinc/60/05/32/325600532.db2.gz HNGVJCJFMBRZNZ-UHFFFAOYSA-N 1 0 144.218 0.250 40 0 ACABRO CC(C)(C[NH3+])CF 39645174 325602009 /nfs/dbraw/zinc/60/20/09/325602009.db2.gz LFENAMANOFPPRE-UHFFFAOYSA-N 1 0 105.156 0.941 40 0 ACABRO Cc1nn(C)c(Cl)c1C[NH3+] 40538463 325602062 /nfs/dbraw/zinc/60/20/62/325602062.db2.gz NBWUVGBLPKAILZ-UHFFFAOYSA-N 1 0 159.620 0.841 40 0 ACABRO OCCC[NH2+]CC1CCC1 43444154 325602761 /nfs/dbraw/zinc/60/27/61/325602761.db2.gz WPMXBSYPJGCLCS-UHFFFAOYSA-N 1 0 143.230 0.759 40 0 ACABRO CC[C@H](C)CNC(=O)C[NH2+]C 54473175 325603149 /nfs/dbraw/zinc/60/31/49/325603149.db2.gz UYBCMAGNJCECRP-ZETCQYMHSA-N 1 0 158.245 0.368 40 0 ACABRO CC[C@@H](C)CNC(=O)C[NH2+]C 54473173 325603293 /nfs/dbraw/zinc/60/32/93/325603293.db2.gz UYBCMAGNJCECRP-SSDOTTSWSA-N 1 0 158.245 0.368 40 0 ACABRO COCc1cc(C[NH3+])ccn1 57354263 325603730 /nfs/dbraw/zinc/60/37/30/325603730.db2.gz YURHAOZAOREKTF-UHFFFAOYSA-N 1 0 152.197 0.687 40 0 ACABRO [NH3+]C1CCC2(CC1)COC2 76574723 325606452 /nfs/dbraw/zinc/60/64/52/325606452.db2.gz ARQNRYRGUMKTJV-UHFFFAOYSA-N 1 0 141.214 0.904 40 0 ACABRO CC(C)C[C@@H]1COC(N)=[NH+]1 78724560 325606912 /nfs/dbraw/zinc/60/69/12/325606912.db2.gz RNWLMLQZIFLCSQ-ZCFIWIBFSA-N 1 0 142.202 0.746 40 0 ACABRO CCNC(=O)[C@H]1CCCCC[NH2+]1 80992992 325607039 /nfs/dbraw/zinc/60/70/39/325607039.db2.gz REUDKPPIWYRIST-MRVPVSSYSA-N 1 0 170.256 0.655 40 0 ACABRO CCNC(=O)[C@@H]1CCCCC[NH2+]1 80992990 325607334 /nfs/dbraw/zinc/60/73/34/325607334.db2.gz REUDKPPIWYRIST-QMMMGPOBSA-N 1 0 170.256 0.655 40 0 ACABRO C[C@]([NH3+])(CO)COC1CCC1 82898664 325608208 /nfs/dbraw/zinc/60/82/08/325608208.db2.gz WQADKERGEKNYIA-QMMMGPOBSA-N 1 0 159.229 0.265 40 0 ACABRO CNC(=O)CC(C)(C)[NH2+]C 96031500 325612835 /nfs/dbraw/zinc/61/28/35/325612835.db2.gz NVLMCDULHROCJA-UHFFFAOYSA-N 1 0 144.218 0.121 40 0 in-vitro ACABRO FC1(F)COC2(C[NH2+]C2)C1 104551703 325617375 /nfs/dbraw/zinc/61/73/75/325617375.db2.gz GJAUUPPAJTVUHL-UHFFFAOYSA-N 1 0 149.140 0.384 40 0 ACABRO FC1(F)CO[C@@]2(CC[NH2+]C2)C1 104551712 325617489 /nfs/dbraw/zinc/61/74/89/325617489.db2.gz WUOZAQLQEXWABO-LURJTMIESA-N 1 0 163.167 0.774 40 0 ACABRO C[C@H]1C[NH2+]C[C@@H]1F 107263048 325619419 /nfs/dbraw/zinc/61/94/19/325619419.db2.gz HPCFSOFBKLAFII-WHFBIAKZSA-N 1 0 103.140 0.564 40 0 ACABRO CC[NH2+]C[C@H]1COCCN1CC 114116862 325621340 /nfs/dbraw/zinc/62/13/40/325621340.db2.gz LWBOSLDUOKPJCX-VIFPVBQESA-N 1 0 172.272 0.317 40 0 ACABRO OC1(CC2CC2)C[NH2+]C1 149862005 325625006 /nfs/dbraw/zinc/62/50/06/325625006.db2.gz BLWBMCVVWDACGL-UHFFFAOYSA-N 1 0 127.187 0.121 40 0 ACABRO CC(C)[C@@H]([NH3+])C(=O)C1CC1 159582585 325625157 /nfs/dbraw/zinc/62/51/57/325625157.db2.gz OIUXRCBKXRFLIY-SSDOTTSWSA-N 1 0 141.214 0.949 40 0 ACABRO COC(=O)[C@@]1(C)CC(C)(C)C[NH2+]1 210693537 325627035 /nfs/dbraw/zinc/62/70/35/325627035.db2.gz GJHVKVACKVNPKT-SECBINFHSA-N 1 0 171.240 0.938 40 0 ACABRO [NH3+]Cc1ccc2c(n1)CCO2 214891615 325627613 /nfs/dbraw/zinc/62/76/13/325627613.db2.gz XEWYSEPXQZJGMA-UHFFFAOYSA-N 1 0 150.181 0.475 40 0 ACABRO C[C@H](O)[C@@H]1C[C@@H](F)C[NH2+]1 216346044 325627893 /nfs/dbraw/zinc/62/78/93/325627893.db2.gz PEWJKGJOICHTCR-JKUQZMGJSA-N 1 0 133.166 0.067 40 0 ACABRO O=C([C@H]1CCCOC1)[C@@H]1CCC[NH2+]C1 225392964 325629183 /nfs/dbraw/zinc/62/91/83/325629183.db2.gz LWDNPYURYLCSDU-ZJUUUORDSA-N 1 0 197.278 0.982 40 0 ACABRO O=C([C@H]1CCC[NH2+]C1)[C@@H]1CCCOC1 225392922 325629189 /nfs/dbraw/zinc/62/91/89/325629189.db2.gz LWDNPYURYLCSDU-VHSXEESVSA-N 1 0 197.278 0.982 40 0 ACABRO O=C([C@@H]1CCC[NH2+]C1)[C@@H]1CCCOC1 225392883 325629216 /nfs/dbraw/zinc/62/92/16/325629216.db2.gz LWDNPYURYLCSDU-NXEZZACHSA-N 1 0 197.278 0.982 40 0 ACABRO [NH3+]C[C@@H]1CC[C@@H](O)CS1 225801012 325630140 /nfs/dbraw/zinc/63/01/40/325630140.db2.gz MHJKLOXMLJDSQG-RITPCOANSA-N 1 0 147.243 0.202 40 0 ACABRO [NH3+]C[C@@H]1CC[C@H](O)CS1 225801045 325630185 /nfs/dbraw/zinc/63/01/85/325630185.db2.gz MHJKLOXMLJDSQG-WDSKDSINSA-N 1 0 147.243 0.202 40 0 ACABRO [NH3+]C[C@H]1CC[C@H](O)CS1 225801061 325630232 /nfs/dbraw/zinc/63/02/32/325630232.db2.gz MHJKLOXMLJDSQG-NTSWFWBYSA-N 1 0 147.243 0.202 40 0 ACABRO [NH3+]CC[C@H](n1ccnn1)C(F)(F)F 225806127 325630244 /nfs/dbraw/zinc/63/02/44/325630244.db2.gz PQNIGXBQPRHRSE-YFKPBYRVSA-N 1 0 194.160 0.730 40 0 ACABRO [NH3+]C[C@H]1CC[C@@H](O)CS1 225801029 325630301 /nfs/dbraw/zinc/63/03/01/325630301.db2.gz MHJKLOXMLJDSQG-PHDIDXHHSA-N 1 0 147.243 0.202 40 0 ACABRO [NH3+]CC(=O)N1C2CCC1CC2 225816179 325630469 /nfs/dbraw/zinc/63/04/69/325630469.db2.gz BLOJKGPHTWBLHR-UHFFFAOYSA-N 1 0 154.213 0.099 40 0 ACABRO C[C@@H]([NH3+])C(=O)N1C2CCC1CC2 225816132 325630591 /nfs/dbraw/zinc/63/05/91/325630591.db2.gz NOIQBBMSFGUHHH-JECWYVHBSA-N 1 0 168.240 0.487 40 0 ACABRO CN1CC2(CCC([NH3+])CC2)CC1=O 238355882 325631945 /nfs/dbraw/zinc/63/19/45/325631945.db2.gz RFWPZHKNFPBDLJ-UHFFFAOYSA-N 1 0 182.267 0.736 40 0 ACABRO C[C@@H]1C[NH2+][C@H]2CCC[C@H]2O1 252470063 325635176 /nfs/dbraw/zinc/63/51/76/325635176.db2.gz XPEYZSODBOTKKV-GJMOJQLCSA-N 1 0 141.214 0.916 40 0 ACABRO Cc1cc2c(nc1C)NC(=O)[C@H]([NH3+])C2 252478519 325635243 /nfs/dbraw/zinc/63/52/43/325635243.db2.gz AOURSDADWOQXBX-MRVPVSSYSA-N 1 0 191.234 0.520 40 0 ACABRO Cc1cc2c(nc1C)NC(=O)[C@@H]([NH3+])C2 252478520 325635296 /nfs/dbraw/zinc/63/52/96/325635296.db2.gz AOURSDADWOQXBX-QMMMGPOBSA-N 1 0 191.234 0.520 40 0 ACABRO C[C@H]1CN(C(=[NH2+])CO)C[C@H](C)O1 252515368 325635789 /nfs/dbraw/zinc/63/57/89/325635789.db2.gz IZQPMRVWZGEVDR-BQBZGAKWSA-N 1 0 172.228 0.065 40 0 ACABRO [NH3+][C@@H]1CCC[C@@H]2NC(=O)CC[C@@H]21 252515416 325635850 /nfs/dbraw/zinc/63/58/50/325635850.db2.gz JREXCPONFPXSTI-PRJMDXOYSA-N 1 0 168.240 0.392 40 0 ACABRO CCC[C@@H]1C[C@@H](O)[C@H](C)[NH2+]1 252516206 325636235 /nfs/dbraw/zinc/63/62/35/325636235.db2.gz QNAXHLUKZMFBNY-XLPZGREQSA-N 1 0 143.230 0.898 40 0 ACABRO c1ncn(C2C[C@@H]3CC[C@H](C2)[NH2+]3)n1 307075913 325640310 /nfs/dbraw/zinc/64/03/10/325640310.db2.gz CNRYUQLJOKDELV-JVHMLUBASA-N 1 0 178.239 0.734 40 0 ACABRO O=[N+]1CC=C(Br)C=N1 334139259 325641741 /nfs/dbraw/zinc/64/17/41/325641741.db2.gz UJUNQTFVGBPTOY-UHFFFAOYSA-N 1 0 175.993 0.692 40 0 ACABRO CC1(C)CO[C@](C)(C[NH3+])N1O 503950057 325643973 /nfs/dbraw/zinc/64/39/73/325643973.db2.gz RMWSDEGPLPDGED-SSDOTTSWSA-N 1 0 159.209 0.118 40 0 ACABRO Cc1cc(C)n2n[s+]cc2n1 39573 342924576 /nfs/dbraw/zinc/92/45/76/342924576.db2.gz FJIGNQFBYAIYHB-UHFFFAOYSA-N 1 0 166.229 0.894 40 0 ACABRO Cc1c(N)cc[n+](C)c1C 39734 342924657 /nfs/dbraw/zinc/92/46/57/342924657.db2.gz FIRYLOGXLIWCRS-UHFFFAOYSA-O 1 0 137.206 0.710 40 0 ACABRO CN(CCNC(N)=[NH2+])c1ccccc1 112939 342926878 /nfs/dbraw/zinc/92/68/78/342926878.db2.gz NNOWKRZSPSNRCP-UHFFFAOYSA-N 1 0 192.266 0.606 40 0 ACABRO CC(=O)Nc1cccc[n+]1C 241479 342932021 /nfs/dbraw/zinc/93/20/21/342932021.db2.gz KGKPMQZHOCKKSU-UHFFFAOYSA-O 1 0 151.189 0.470 40 0 ACABRO [O-][n+]1ccccc1C[n+]1ccccc1 331557 342933514 /nfs/dbraw/zinc/93/35/14/342933514.db2.gz MCNMKRPBVJLSCB-UHFFFAOYSA-N 1 0 187.222 0.656 40 0 ACABRO O=C1[C@H]2CC3C[C@@H]1C[N@H+](C3)C2 332488 342933564 /nfs/dbraw/zinc/93/35/64/342933564.db2.gz XGZKYPXTXBKQTM-IEESLHIDSA-N 1 0 151.209 0.527 40 0 ACABRO Cc1cc(C)[n+](C)cn1 331043 342933588 /nfs/dbraw/zinc/93/35/88/342933588.db2.gz UCBQNDGJSSCJPO-UHFFFAOYSA-N 1 0 123.179 0.523 40 0 ACABRO Cc1cc(C)[n+](C)cc1C(N)=O 331194 342933663 /nfs/dbraw/zinc/93/36/63/342933663.db2.gz ILTNHIQHTVYPLH-UHFFFAOYSA-O 1 0 165.216 0.227 40 0 ACABRO Cc1c[n+]2ccccc2n1N 337480 342934293 /nfs/dbraw/zinc/93/42/93/342934293.db2.gz APNAJDHZCMXHKM-UHFFFAOYSA-N 1 0 148.189 0.249 40 0 ACABRO Cc1c2ccccn2c[n+]1N 337477 342934322 /nfs/dbraw/zinc/93/43/22/342934322.db2.gz HMKPXOVMXCCUBE-UHFFFAOYSA-N 1 0 148.189 0.249 40 0 ACABRO C[C@@]12CCCCC1[N+](=O)CN2O 370675 342935113 /nfs/dbraw/zinc/93/51/13/342935113.db2.gz CQCFYDIGAOOIIB-MRVPVSSYSA-N 1 0 170.212 0.933 40 0 ACABRO C[C@]12CCCCC1[N+](=O)CN2O 370671 342935136 /nfs/dbraw/zinc/93/51/36/342935136.db2.gz CQCFYDIGAOOIIB-QMMMGPOBSA-N 1 0 170.212 0.933 40 0 ACABRO CC(C)[NH+](C[C@H](O)CO)C(C)C 409166 342939320 /nfs/dbraw/zinc/93/93/20/342939320.db2.gz OYYXNGVBOWXTPN-VIFPVBQESA-N 1 0 175.272 0.458 40 0 ACABRO CC(C)[NH+](C[C@@H](O)CO)C(C)C 409167 342939336 /nfs/dbraw/zinc/93/93/36/342939336.db2.gz OYYXNGVBOWXTPN-SECBINFHSA-N 1 0 175.272 0.458 40 0 ACABRO C[C@H]1CC(=O)CN(C)[C@@H]1C 1296165 342944054 /nfs/dbraw/zinc/94/40/54/342944054.db2.gz NZTJDRMYJZNZFW-NKWVEPMBSA-N 1 0 141.214 0.916 40 0 ACABRO Cc1n(C)c(=O)c2ccccc2[n+]1C 1556710 342947070 /nfs/dbraw/zinc/94/70/70/342947070.db2.gz YETSLTKTMLNMMJ-UHFFFAOYSA-N 1 0 189.238 0.671 40 0 ACABRO CC[n+]1cccc(C(N)=O)c1 1571303 342948200 /nfs/dbraw/zinc/94/82/00/342948200.db2.gz MPKRPVGFHWRJNN-UHFFFAOYSA-O 1 0 151.189 0.093 40 0 ACABRO C[NH+]1CCC2(CC1)OCCCO2 1581720 342948830 /nfs/dbraw/zinc/94/88/30/342948830.db2.gz VIAOGXXGYMQMIW-UHFFFAOYSA-N 1 0 171.240 0.845 40 0 ACABRO CC1(C)[C@@H]2CC[NH2+][C@@]1(C)NC(=O)C2 1585880 342949122 /nfs/dbraw/zinc/94/91/22/342949122.db2.gz VMOHGWBIUZXTJB-XCBNKYQSSA-N 1 0 182.267 0.858 40 0 ACABRO C[N@@H+]1[C@@H]2CC[C@@H](O)[C@H]1CC2 1585379 342949335 /nfs/dbraw/zinc/94/93/35/342949335.db2.gz MPWKJKJYJHDFLV-XLPZGREQSA-N 1 0 141.214 0.604 40 0 ACABRO CNC(=[NH2+])c1ccc(N)cc1 1589551 342950124 /nfs/dbraw/zinc/95/01/24/342950124.db2.gz VKVOKQVQYFPPRR-UHFFFAOYSA-N 1 0 149.197 0.814 40 0 ACABRO CCCCC[NH+](CCO)CCO 1604105 342951620 /nfs/dbraw/zinc/95/16/20/342951620.db2.gz QATXMCVRIZSPJU-UHFFFAOYSA-N 1 0 175.272 0.463 40 0 ACABRO O=C1[O+]=NN2Cc3ccccc3CC12 1614600 342952154 /nfs/dbraw/zinc/95/21/54/342952154.db2.gz CBSRUTUEQDIYGY-UHFFFAOYSA-O 1 0 189.194 0.620 40 0 ACABRO CCC[N@H+](C)C[C@H](C)O 1634197 342953389 /nfs/dbraw/zinc/95/33/89/342953389.db2.gz BZNXFCSZEDRKMY-ZETCQYMHSA-N 1 0 131.219 0.709 40 0 ACABRO C[C@H]1C[NH2+]C(C)(C)O1 1653069 342954549 /nfs/dbraw/zinc/95/45/49/342954549.db2.gz XMPCGZCCOXWBKR-YFKPBYRVSA-N 1 0 115.176 0.731 40 0 ACABRO CN(C)CC(C[NH+](C)C)C(=O)C1CC1 1651882 342954555 /nfs/dbraw/zinc/95/45/55/342954555.db2.gz PEFZPXJYZOSEFE-UHFFFAOYSA-N 1 0 198.310 0.705 40 0 ACABRO CC(CO)(CO)C[NH+]1CCCCC1 1671117 342956386 /nfs/dbraw/zinc/95/63/86/342956386.db2.gz BQYJHQPVQRPDCY-UHFFFAOYSA-N 1 0 187.283 0.463 40 0 ACABRO Cc1cc(N(C)C)nc(N(C)C)[nH+]1 1677623 342957108 /nfs/dbraw/zinc/95/71/08/342957108.db2.gz CLUPKZJSRWUNHD-UHFFFAOYSA-N 1 0 180.255 0.917 40 0 ACABRO CCC[NH2+]CCC(C)=O 1675674 342957111 /nfs/dbraw/zinc/95/71/11/342957111.db2.gz VLSKWEYVWZABCH-UHFFFAOYSA-N 1 0 129.203 0.965 40 0 ACABRO CCc1cccc[n+]1N 1680217 342957631 /nfs/dbraw/zinc/95/76/31/342957631.db2.gz RJAAIVBMZIEKJG-UHFFFAOYSA-N 1 0 123.179 0.250 40 0 ACABRO CC(C)CN1CC(=O)[O+]=N1 1687620 342958871 /nfs/dbraw/zinc/95/88/71/342958871.db2.gz SSVYVOMPVDSFHC-UHFFFAOYSA-O 1 0 143.166 0.324 40 0 ACABRO C[n+]1cccc(CO)c1 1691360 342959153 /nfs/dbraw/zinc/95/91/53/342959153.db2.gz UKDQBTYNWKCKBR-UHFFFAOYSA-N 1 0 124.163 0.003 40 0 ACABRO C[NH2+]C1(C(N)=O)CCCCC1 1700820 342960366 /nfs/dbraw/zinc/96/03/66/342960366.db2.gz KEDOFRLSBRIJOA-UHFFFAOYSA-N 1 0 156.229 0.394 40 0 ACABRO CC1=C(C)[C@@](C)(O)[C@@]1(C)[NH3+] 1709968 342960829 /nfs/dbraw/zinc/96/08/29/342960829.db2.gz CHXIILPCVJVNOX-JGVFFNPUSA-N 1 0 141.214 0.805 40 0 ACABRO C[N@@H+]1CC[C@]2(O)OCCC[C@@H]2C1 1706740 342960832 /nfs/dbraw/zinc/96/08/32/342960832.db2.gz KFMITKWTVILOJC-BDAKNGLRSA-N 1 0 171.240 0.437 40 0 ACABRO CC1=C(C)[C@](C)(O)[C@@]1(C)[NH3+] 1709966 342960900 /nfs/dbraw/zinc/96/09/00/342960900.db2.gz CHXIILPCVJVNOX-YUMQZZPRSA-N 1 0 141.214 0.805 40 0 ACABRO CC1=C(C)[C@@](C)([NH3+])[C@@]1(C)O 1709965 342961009 /nfs/dbraw/zinc/96/10/09/342961009.db2.gz CHXIILPCVJVNOX-SFYZADRCSA-N 1 0 141.214 0.805 40 0 ACABRO Cc1cc(C)[n+](C)c(C)n1 1706249 342961020 /nfs/dbraw/zinc/96/10/20/342961020.db2.gz JQNFVHLDSDIARE-UHFFFAOYSA-N 1 0 137.206 0.831 40 0 ACABRO C[N@@H+]1C[C@@H]2CC[C@H](C1)C2O 1706457 342961034 /nfs/dbraw/zinc/96/10/34/342961034.db2.gz KIASKTGTUFTIIV-DHBOJHSNSA-N 1 0 141.214 0.319 40 0 ACABRO CC1=C(C)[C@@](C)(O)[C@]1(C)[NH3+] 1709967 342961041 /nfs/dbraw/zinc/96/10/41/342961041.db2.gz CHXIILPCVJVNOX-HTQZYQBOSA-N 1 0 141.214 0.805 40 0 ACABRO CC[C@H](C)C[C@@H]([NH3+])O 1716672 342961502 /nfs/dbraw/zinc/96/15/02/342961502.db2.gz UKDUMSWGZZRCNQ-WDSKDSINSA-N 1 0 117.192 0.700 40 0 ACABRO CC[C@H](C)[NH2+]C[C@H](C)O 1716815 342961536 /nfs/dbraw/zinc/96/15/36/342961536.db2.gz XTYWGSDRLPZAQF-BQBZGAKWSA-N 1 0 131.219 0.755 40 0 ACABRO CC[C@]1(C)[NH2+]CCO1 1716865 342961651 /nfs/dbraw/zinc/96/16/51/342961651.db2.gz QNXSRVCJDFTLOI-ZCFIWIBFSA-N 1 0 115.176 0.732 40 0 ACABRO CC[C@H](C)C[C@H]([NH3+])O 1716674 342961694 /nfs/dbraw/zinc/96/16/94/342961694.db2.gz UKDUMSWGZZRCNQ-NTSWFWBYSA-N 1 0 117.192 0.700 40 0 ACABRO C[N@@H+]1CC[C@H]2CCCCN2C(=O)C1 1717686 342962008 /nfs/dbraw/zinc/96/20/08/342962008.db2.gz CCYDMFCUIVNTNW-SECBINFHSA-N 1 0 182.267 0.703 40 0 ACABRO CN1CC[C@H]2CCCC[N@@H+]2CC1=O 1717677 342962022 /nfs/dbraw/zinc/96/20/22/342962022.db2.gz NMHUKABQLSIYLC-SECBINFHSA-N 1 0 182.267 0.703 40 0 ACABRO CCC(=O)NCN(C)C 1717654 342962072 /nfs/dbraw/zinc/96/20/72/342962072.db2.gz MEDQZZBFXFAQDO-UHFFFAOYSA-N 1 0 130.191 0.032 40 0 ACABRO C[n+]1cccc(C2(C)OCCO2)c1 1719774 342962126 /nfs/dbraw/zinc/96/21/26/342962126.db2.gz ZZQKOIOFPPHUSS-UHFFFAOYSA-N 1 0 180.227 0.731 40 0 ACABRO CN(C)C(=O)c1ccc[n+](C)c1 1723647 342962302 /nfs/dbraw/zinc/96/23/02/342962302.db2.gz SRHBJQAPHAVDIZ-UHFFFAOYSA-N 1 0 165.216 0.213 40 0 ACABRO C[N@H+]1[C@H]2CCCC[C@@H]1CNC(=O)C2 1722054 342962305 /nfs/dbraw/zinc/96/23/05/342962305.db2.gz ZBIIIQFQVYILOR-DTWKUNHWSA-N 1 0 182.267 0.749 40 0 ACABRO CC(C)[N@@H+]1CC[C@@H]1CO 1722213 342962382 /nfs/dbraw/zinc/96/23/82/342962382.db2.gz IPBIHRCLFOORQI-SSDOTTSWSA-N 1 0 129.203 0.461 40 0 ACABRO C[N@H+]1[C@H]2CCC[C@@H]1CNC(=O)C2 1722029 342962496 /nfs/dbraw/zinc/96/24/96/342962496.db2.gz DHKKBHBCCBNHNA-JGVFFNPUSA-N 1 0 168.240 0.359 40 0 ACABRO CCCCSC[C@H]([NH3+])CO 1730265 342963013 /nfs/dbraw/zinc/96/30/13/342963013.db2.gz NKZIEUQLSXCBST-SSDOTTSWSA-N 1 0 163.286 0.839 40 0 ACABRO CCC(=O)OCC[NH+](C)C 1736017 342963320 /nfs/dbraw/zinc/96/33/20/342963320.db2.gz UVSPBAFXKQMDBG-UHFFFAOYSA-N 1 0 145.202 0.501 40 0 ACABRO C[NH+](C)CCSCCO 1736529 342963342 /nfs/dbraw/zinc/96/33/42/342963342.db2.gz CHTMWEOOCHRCKO-UHFFFAOYSA-N 1 0 149.259 0.274 40 0 in-vitro ACABRO CCCC(=O)OCC[NH+](C)C 1736020 342963355 /nfs/dbraw/zinc/96/33/55/342963355.db2.gz NCOVMJHPLAYTJS-UHFFFAOYSA-N 1 0 159.229 0.891 40 0 ACABRO C[n+]1ccccc1C=O 1740513 342963379 /nfs/dbraw/zinc/96/33/79/342963379.db2.gz LSWSHWRYBLFJME-UHFFFAOYSA-N 1 0 122.147 0.324 40 0 ACABRO C[NH+](C)[C@H]1[C@H](CO)[C@@H](CO)C1(C)C 1759762 342964094 /nfs/dbraw/zinc/96/40/94/342964094.db2.gz WUUMDPOMYPNVDN-HLTSFMKQSA-N 1 0 187.283 0.173 40 0 ACABRO Cc1c[n+]2ccccc2c[n+]1[O-] 1760915 342964156 /nfs/dbraw/zinc/96/41/56/342964156.db2.gz VEZUYWXBFITRAD-UHFFFAOYSA-N 1 0 161.184 0.367 40 0 ACABRO CC[C@H](O)C(C)(C)[NH3+] 1759074 342964163 /nfs/dbraw/zinc/96/41/63/342964163.db2.gz NFZHDQFMWNCLMM-YFKPBYRVSA-N 1 0 117.192 0.495 40 0 ACABRO Cc1[nH+]c(N(C)C)nc(N)c1N 1845463 342964861 /nfs/dbraw/zinc/96/48/61/342964861.db2.gz DSALXPVMQZNZRN-UHFFFAOYSA-N 1 0 167.216 0.015 40 0 ACABRO NC(=O)C[C@H](C[NH3+])c1ccccc1 1852214 342965132 /nfs/dbraw/zinc/96/51/32/342965132.db2.gz VMVHUHPUIHFCLP-SECBINFHSA-N 1 0 178.235 0.604 40 0 ACABRO NC(=O)C[C@@H](C[NH3+])c1ccccc1 1852212 342965164 /nfs/dbraw/zinc/96/51/64/342965164.db2.gz VMVHUHPUIHFCLP-VIFPVBQESA-N 1 0 178.235 0.604 40 0 ACABRO C[NH+](C)C[C@@H](O)c1ccc(N)cc1 1853581 342965182 /nfs/dbraw/zinc/96/51/82/342965182.db2.gz CINBORSIEJDADO-SNVBAGLBSA-N 1 0 180.251 0.864 40 0 ACABRO C[NH+](C)C[C@H](O)c1ccc(N)cc1 1853580 342965197 /nfs/dbraw/zinc/96/51/97/342965197.db2.gz CINBORSIEJDADO-JTQLQIEISA-N 1 0 180.251 0.864 40 0 ACABRO C[N@@H+]1[C@H]2CC[C@@H]1CC(C)(O)C2 1854990 342965230 /nfs/dbraw/zinc/96/52/30/342965230.db2.gz CELYWWIEPXTVDS-JVHMLUBASA-N 1 0 155.241 0.994 40 0 ACABRO CCCCCc1nc(N)nc(N)n1 2027322 342967119 /nfs/dbraw/zinc/96/71/19/342967119.db2.gz PJGTYLODAXOMPC-UHFFFAOYSA-N 1 0 181.243 0.769 40 0 ACABRO CCC1=[NH+]C[C@@H](C)N1 2040160 342968547 /nfs/dbraw/zinc/96/85/47/342968547.db2.gz SHYARJUKNREDGB-RXMQYKEDSA-N 1 0 112.176 0.787 40 0 ACABRO CCC1=[NH+]C[C@H](C)N1 2040159 342968665 /nfs/dbraw/zinc/96/86/65/342968665.db2.gz SHYARJUKNREDGB-YFKPBYRVSA-N 1 0 112.176 0.787 40 0 ACABRO CCC[N@H+](C)C[C@@H](C)O 2041885 342968985 /nfs/dbraw/zinc/96/89/85/342968985.db2.gz BZNXFCSZEDRKMY-SSDOTTSWSA-N 1 0 131.219 0.709 40 0 ACABRO CCC[N@H+](C)CCO 2041889 342969090 /nfs/dbraw/zinc/96/90/90/342969090.db2.gz GVFZJCJJUNBFNM-UHFFFAOYSA-N 1 0 117.192 0.321 40 0 ACABRO CC[C@H](C)[N@H+](C)CCO 2044299 342969443 /nfs/dbraw/zinc/96/94/43/342969443.db2.gz WGZSNQQEBQLUIN-ZETCQYMHSA-N 1 0 131.219 0.709 40 0 ACABRO CC[C@@H](O)C(C)(C)[NH3+] 2046628 342969598 /nfs/dbraw/zinc/96/95/98/342969598.db2.gz NFZHDQFMWNCLMM-RXMQYKEDSA-N 1 0 117.192 0.495 40 0 ACABRO Cc1cc2c(c(=O)[nH]1)C[N@H+](C)CC2 2121475 342969683 /nfs/dbraw/zinc/96/96/83/342969683.db2.gz KTQAQKAGNIORCY-UHFFFAOYSA-N 1 0 178.235 0.671 40 0 biogenic ACABRO C[C@H]1C[C@H](C)CN(C(N)=[NH2+])C1 2330811 342971537 /nfs/dbraw/zinc/97/15/37/342971537.db2.gz SIMZYHKFUYGMAA-BQBZGAKWSA-N 1 0 155.245 0.858 40 0 ACABRO C[N@@H+]1[C@@H]2C=C[C@H]1CC(O)C2 2389808 342971828 /nfs/dbraw/zinc/97/18/28/342971828.db2.gz GXSKBBRWKUAYEJ-DHBOJHSNSA-N 1 0 139.198 0.380 40 0 ACABRO CCCC[NH2+]CCOCCO 2509156 342972833 /nfs/dbraw/zinc/97/28/33/342972833.db2.gz BJKXYVFVUXPZFP-UHFFFAOYSA-N 1 0 161.245 0.385 40 0 ACABRO CCCC[NH+](C[C@@H](C)O)C[C@@H](C)O 2508064 342973081 /nfs/dbraw/zinc/97/30/81/342973081.db2.gz UMXUEZVHHYJJQP-NXEZZACHSA-N 1 0 189.299 0.850 40 0 ACABRO CCn1nc(C)cc1C[NH3+] 2523116 342974164 /nfs/dbraw/zinc/97/41/64/342974164.db2.gz CRKVANJUTCKFTC-UHFFFAOYSA-N 1 0 139.202 0.670 40 0 in-vitro ACABRO CCCCOC(=O)[C@H]1CC[NH2+]C1 2527321 342974415 /nfs/dbraw/zinc/97/44/15/342974415.db2.gz GPAHFRRSJVMHAT-QMMMGPOBSA-N 1 0 171.240 0.939 40 0 in-vitro ACABRO CC(C)NC(=[NH2+])NC(C)C 2535789 342974985 /nfs/dbraw/zinc/97/49/85/342974985.db2.gz MTZUNDSWFIDAOO-UHFFFAOYSA-N 1 0 143.234 0.917 40 0 ACABRO C[C@H]1C[N@H+](C)[C@H](C)C[C@@H]1O 2565741 342977177 /nfs/dbraw/zinc/97/71/77/342977177.db2.gz ZMPIXCGEZCZGGJ-RNJXMRFFSA-N 1 0 143.230 0.707 40 0 ACABRO CC1=[N+](C)CCS1 2584588 342979157 /nfs/dbraw/zinc/97/91/57/342979157.db2.gz VZBHHTMAQQFWAP-UHFFFAOYSA-N 1 0 116.209 0.794 40 0 ACABRO Cc1cc(N)c[nH+]c1N 2585531 342979222 /nfs/dbraw/zinc/97/92/22/342979222.db2.gz NHGCVIIPNIZFJM-UHFFFAOYSA-N 1 0 123.159 0.554 40 0 ACABRO C[C@H]1C[N@H+](C)[C@@H](C)C[C@@H]1O 2586618 342979280 /nfs/dbraw/zinc/97/92/80/342979280.db2.gz ZMPIXCGEZCZGGJ-FXQIFTODSA-N 1 0 143.230 0.707 40 0 ACABRO C[N@H+]1C[C@H]2[C@@H]3CC[C@@H](O3)[C@@H]2C1 3096645 342980496 /nfs/dbraw/zinc/98/04/96/342980496.db2.gz STWMHVVDPXYBBX-BGZDPUMWSA-N 1 0 153.225 0.725 40 0 ACABRO CC[NH+](CC)CCC(N)=O 3098224 342980633 /nfs/dbraw/zinc/98/06/33/342980633.db2.gz KTUOJDXAHZOFCA-UHFFFAOYSA-N 1 0 144.218 0.204 40 0 ACABRO C[C@H]1N(O)[N+](=O)C1(C)C 3141001 342981362 /nfs/dbraw/zinc/98/13/62/342981362.db2.gz NNFXLVRVLTWVKK-SCSAIBSYSA-N 1 0 130.147 0.640 40 0 ACABRO C[NH+](C)CCNC(=O)c1cccnc1 3164686 342981551 /nfs/dbraw/zinc/98/15/51/342981551.db2.gz CGGHOMIUERVULC-UHFFFAOYSA-N 1 0 193.250 0.373 40 0 ACABRO C[NH+](C)C[C@]12C=C[C@H](C[C@@H](O)C1)O2 3851616 342984959 /nfs/dbraw/zinc/98/49/59/342984959.db2.gz UGZRZIIWQGWGKL-BBBLOLIVSA-N 1 0 183.251 0.397 40 0 ACABRO C[NH+](C)C[C@]12C=C[C@](C)(C[C@H](O)C1)O2 3851618 342984969 /nfs/dbraw/zinc/98/49/69/342984969.db2.gz JLNGINVVRZJOQY-AXFHLTTASA-N 1 0 197.278 0.787 40 0 ACABRO C[C@@]12CC[C@@](C[NH3+])(CC(=O)C1)O2 3851598 342984973 /nfs/dbraw/zinc/98/49/73/342984973.db2.gz YBJILWGAIJVJPI-BDAKNGLRSA-N 1 0 169.224 0.616 40 0 ACABRO C[NH+](C)C[C@]12C=C[C@H](CC(=O)C1)O2 3851621 342984979 /nfs/dbraw/zinc/98/49/79/342984979.db2.gz QJSYDZJVWFTJEM-ZJUUUORDSA-N 1 0 181.235 0.605 40 0 ACABRO C[NH+](C)C[C@@]12C=C[C@@H](C[C@@H](O)C1)O2 3851614 342985115 /nfs/dbraw/zinc/98/51/15/342985115.db2.gz UGZRZIIWQGWGKL-KXUCPTDWSA-N 1 0 183.251 0.397 40 0 ACABRO C[NH+](C)C[C@@]12C=C[C@@](C)(CC(=O)C1)O2 3851624 342985126 /nfs/dbraw/zinc/98/51/26/342985126.db2.gz RHOSJXROBRGAPN-WDEREUQCSA-N 1 0 195.262 0.995 40 0 ACABRO C[NH+](C)C[C@]12C=C[C@](C)(CC(=O)C1)O2 3851622 342985142 /nfs/dbraw/zinc/98/51/42/342985142.db2.gz RHOSJXROBRGAPN-MNOVXSKESA-N 1 0 195.262 0.995 40 0 ACABRO C[NH+](C)C[C@@]12C=C[C@@H](CC(=O)C1)O2 3851619 342985221 /nfs/dbraw/zinc/98/52/21/342985221.db2.gz QJSYDZJVWFTJEM-VHSXEESVSA-N 1 0 181.235 0.605 40 0 ACABRO Cc1cc(C)c(C(N)=[NH2+])c(=O)[nH]1 4203625 342988257 /nfs/dbraw/zinc/98/82/57/342988257.db2.gz DSJVENIALVHCFD-UHFFFAOYSA-N 1 0 165.196 0.276 40 0 ACABRO C[C@H]1C[C@@H](O)CC(C)(C)[NH2+]1 4299077 342990541 /nfs/dbraw/zinc/99/05/41/342990541.db2.gz ONDFBGMLXISNCV-NKWVEPMBSA-N 1 0 143.230 0.898 40 0 ACABRO C[N@@H+]1CC[C@@]2(O)OCCC[C@@H]2C1 4428999 342991720 /nfs/dbraw/zinc/99/17/20/342991720.db2.gz KFMITKWTVILOJC-RKDXNWHRSA-N 1 0 171.240 0.437 40 0 ACABRO C[NH+](C)[C@H]1CCCCNC1=O 4521419 342992254 /nfs/dbraw/zinc/99/22/54/342992254.db2.gz CFZGIDYCUWFUJR-ZETCQYMHSA-N 1 0 156.229 0.217 40 0 ACABRO C[C@H]([NH2+][C@H](C)[C@@H](C)O)[C@@H](C)O 4582821 342993079 /nfs/dbraw/zinc/99/30/79/342993079.db2.gz BVXKSRVXGSQWLE-ULAWRXDQSA-N 1 0 161.245 0.115 40 0 ACABRO C[C@H]([NH2+][C@H](C)[C@H](C)O)[C@@H](C)O 4582823 342993210 /nfs/dbraw/zinc/99/32/10/342993210.db2.gz BVXKSRVXGSQWLE-SOSBWXJGSA-N 1 0 161.245 0.115 40 0 ACABRO C[C@H]1CC[C@]2(C)O[C@H]1O[C@H]2C[NH3+] 4683040 342993998 /nfs/dbraw/zinc/99/39/98/342993998.db2.gz XRDWVBBKCJMFQU-MAUMQABQSA-N 1 0 171.240 0.875 40 0 ACABRO C[C@H]1C[C@@H](C[NH3+])C[C@H](CO)C1 4713440 342994448 /nfs/dbraw/zinc/99/44/48/342994448.db2.gz OCRWQOBBCGSFAT-DJLDLDEBSA-N 1 0 157.257 0.990 40 0 ACABRO C[C@H]1C[C@H](C[NH3+])C[C@H](CO)C1 4713438 342994659 /nfs/dbraw/zinc/99/46/59/342994659.db2.gz OCRWQOBBCGSFAT-XHNCKOQMSA-N 1 0 157.257 0.990 40 0 ACABRO C[C@H]1[NH2+]C1(C)C 4722622 342994690 /nfs/dbraw/zinc/99/46/90/342994690.db2.gz AMDSLFHCCDFCGU-SCSAIBSYSA-N 1 0 85.150 0.757 40 0 ACABRO C[C@]12CC[C@H](O1)[C@H]1C[NH2+]C[C@@H]12 4760420 342994903 /nfs/dbraw/zinc/99/49/03/342994903.db2.gz FYLPMLURDDXKQU-XSPKLOCKSA-N 1 0 153.225 0.773 40 0 ACABRO Cc1n[n+](-c2ccccc2)nn1C 4771366 342995442 /nfs/dbraw/zinc/99/54/42/342995442.db2.gz IVURPWVROXKLFQ-UHFFFAOYSA-N 1 0 175.215 0.400 40 0 ACABRO CN(C)Nc1[nH+]cnc2c1ncn2C 4803589 342995615 /nfs/dbraw/zinc/99/56/15/342995615.db2.gz FSCJJGXFFCJLEC-UHFFFAOYSA-N 1 0 192.226 0.252 40 0 ACABRO C[C@H]1C[C@H](O)[C@H](C)C[NH2+]1 4843853 342996545 /nfs/dbraw/zinc/99/65/45/342996545.db2.gz JDAPNCWTYAIVCT-VQVTYTSYSA-N 1 0 129.203 0.365 40 0 ACABRO C[N@@H+]1CC[C@@H]2CCCCN2C(=O)C1 4962037 342996969 /nfs/dbraw/zinc/99/69/69/342996969.db2.gz CCYDMFCUIVNTNW-VIFPVBQESA-N 1 0 182.267 0.703 40 0 ACABRO C[NH+](C)C[C@@H]1[C@@H]2C=C[C@@H](C2)[C@@H]1CO 4958211 342996989 /nfs/dbraw/zinc/99/69/89/342996989.db2.gz DIQDXPBIFAYNCC-YTWAJWBKSA-N 1 0 181.279 0.979 40 0 ACABRO C[NH+](C)C[C@H]1[C@@H]2C=C[C@@H](C2)[C@@H]1CO 4958209 342997039 /nfs/dbraw/zinc/99/70/39/342997039.db2.gz DIQDXPBIFAYNCC-RCWTZXSCSA-N 1 0 181.279 0.979 40 0 ACABRO CN1C[C@@H]2CC[C@H](CC1=O)[N@@H+]2C 4973107 342997319 /nfs/dbraw/zinc/99/73/19/342997319.db2.gz HNDXTHOYSWHZEI-SFYZADRCSA-N 1 0 168.240 0.311 40 0 ACABRO CC(C)[N@@H+]1CC[C@H]1CO 4982855 342997354 /nfs/dbraw/zinc/99/73/54/342997354.db2.gz IPBIHRCLFOORQI-ZETCQYMHSA-N 1 0 129.203 0.461 40 0 ACABRO C[C@H]1[C@@H](O)C[N@@H+]1C(C)(C)C 5105209 342998620 /nfs/dbraw/zinc/99/86/20/342998620.db2.gz XIKNVZCYMOPOSS-BQBZGAKWSA-N 1 0 143.230 0.850 40 0 ACABRO C[C@H](O)C[NH2+]Cc1ccccn1 5141539 342999116 /nfs/dbraw/zinc/99/91/16/342999116.db2.gz SVJCONVIKRDPJV-QMMMGPOBSA-N 1 0 166.224 0.552 40 0 ACABRO C[NH+](C)CCN1CCCC1=O 5248066 343000397 /nfs/dbraw/zinc/00/03/97/343000397.db2.gz XAANDCRXSFMGQL-UHFFFAOYSA-N 1 0 156.229 0.170 40 0 ACABRO C[NH+](C)[C@H]1[C@@H](CO)[C@@H](CO)C1(C)C 5340753 343001414 /nfs/dbraw/zinc/00/14/14/343001414.db2.gz WUUMDPOMYPNVDN-YIZRAAEISA-N 1 0 187.283 0.173 40 0 ACABRO C[NH+](C)[C@H]1[C@@H](CO)[C@H](CO)C1(C)C 5340755 343001445 /nfs/dbraw/zinc/00/14/45/343001445.db2.gz WUUMDPOMYPNVDN-CIUDSAMLSA-N 1 0 187.283 0.173 40 0 ACABRO CN(C)C1=[NH+]C(C)(C)CO1 5415159 343002029 /nfs/dbraw/zinc/00/20/29/343002029.db2.gz OTCFUOZKZRXYRY-UHFFFAOYSA-N 1 0 142.202 0.713 40 0 ACABRO CC1=NN(C(N)=[NH2+])[C@](C)(O)C1(C)C 5416563 343002348 /nfs/dbraw/zinc/00/23/48/343002348.db2.gz SBKGTRLCJABSFB-MRVPVSSYSA-N 1 0 184.243 0.306 40 0 ACABRO CC(C)[NH2+][C@@H]1CCC[C@H]1O 5520578 343004241 /nfs/dbraw/zinc/00/42/41/343004241.db2.gz AZUSHKCNISJDDH-HTQZYQBOSA-N 1 0 143.230 0.898 40 0 ACABRO C[C@H](O)C[NH2+]Cc1cccnc1 5911943 343009476 /nfs/dbraw/zinc/00/94/76/343009476.db2.gz JEGXBSNUBNRUHD-QMMMGPOBSA-N 1 0 166.224 0.552 40 0 ACABRO C[C@H](O)C[NH2+]Cc1ccncc1 5911946 343009562 /nfs/dbraw/zinc/00/95/62/343009562.db2.gz AMSSEAYOHAZSNJ-QMMMGPOBSA-N 1 0 166.224 0.552 40 0 ACABRO C[NH+]1CC=CC1 5966211 343010688 /nfs/dbraw/zinc/01/06/88/343010688.db2.gz AHVYPIQETPWLSZ-UHFFFAOYSA-N 1 0 83.134 0.488 40 0 ACABRO CCCCSC[C@@H]([NH3+])CO 6379486 343014048 /nfs/dbraw/zinc/01/40/48/343014048.db2.gz NKZIEUQLSXCBST-ZETCQYMHSA-N 1 0 163.286 0.839 40 0 ACABRO CN(C)C1=[NH+]CC(C)(C)N1 6394341 343014140 /nfs/dbraw/zinc/01/41/40/343014140.db2.gz HNHJIVAFQCRADR-UHFFFAOYSA-N 1 0 141.218 0.286 40 0 ACABRO CC[C@@H](O)C[NH+]1CCCC1 6489615 343015178 /nfs/dbraw/zinc/01/51/78/343015178.db2.gz FJRHRYPEAFRRON-MRVPVSSYSA-N 1 0 143.230 0.853 40 0 ACABRO CC[C@H](O)C[NH+]1CCCC1 6489179 343015262 /nfs/dbraw/zinc/01/52/62/343015262.db2.gz FJRHRYPEAFRRON-QMMMGPOBSA-N 1 0 143.230 0.853 40 0 ACABRO CC1(C)C[C@]2(C)[NH2+]CCN2C(=S)N1 6634199 343015516 /nfs/dbraw/zinc/01/55/16/343015516.db2.gz CZRQBZCRPYXRLZ-SECBINFHSA-N 1 0 199.323 0.665 40 0 ACABRO [NH3+]CCn1cnc2c(=S)[nH]cnc21 6585420 343015646 /nfs/dbraw/zinc/01/56/46/343015646.db2.gz UTBKZALEWNTDRZ-UHFFFAOYSA-N 1 0 195.251 0.074 40 0 ACABRO CCC[NH+](C[C@H](C)O)C[C@H](C)O 6757292 343016546 /nfs/dbraw/zinc/01/65/46/343016546.db2.gz VSUZYIMAWHNPOP-IUCAKERBSA-N 1 0 175.272 0.460 40 0 ACABRO CCC[N@@H+](C[C@H](C)O)C[C@@H](C)O 6757289 343016550 /nfs/dbraw/zinc/01/65/50/343016550.db2.gz VSUZYIMAWHNPOP-DTORHVGOSA-N 1 0 175.272 0.460 40 0 ACABRO C[C@H](O)C[NH2+]Cc1cccn1C 8498070 343018736 /nfs/dbraw/zinc/01/87/36/343018736.db2.gz XDOFAZBKGIFXIU-QMMMGPOBSA-N 1 0 168.240 0.496 40 0 ACABRO CC[C@H]1C[NH2+]1 8613031 343019128 /nfs/dbraw/zinc/01/91/28/343019128.db2.gz CSWPOLMVXVBCSV-BYPYZUCNSA-N 1 0 71.123 0.368 40 0 ACABRO Cc1cc(NCC[NH3+])nc(C)n1 8731057 343020633 /nfs/dbraw/zinc/02/06/33/343020633.db2.gz JFZGYQGJLPUMDN-UHFFFAOYSA-N 1 0 166.228 0.464 40 0 ACABRO CCc1nc(C)cc(NCC[NH3+])n1 8731062 343020677 /nfs/dbraw/zinc/02/06/77/343020677.db2.gz RXEZSBGMOMMKAY-UHFFFAOYSA-N 1 0 180.255 0.718 40 0 ACABRO CCc1nc(C)cc(NN)[nH+]1 8731061 343020817 /nfs/dbraw/zinc/02/08/17/343020817.db2.gz HLWCKMMTVAGECQ-UHFFFAOYSA-N 1 0 152.201 0.633 40 0 ACABRO C[NH+](C)CCNc1ccc(N)cn1 11568707 343022540 /nfs/dbraw/zinc/02/25/40/343022540.db2.gz AASLFZACKQKOAQ-UHFFFAOYSA-N 1 0 180.255 0.637 40 0 ACABRO CCCNC(=O)[C@@H]([NH3+])CCSC 11754904 343024478 /nfs/dbraw/zinc/02/44/78/343024478.db2.gz SPZDSBWTZIJQRP-ZETCQYMHSA-N 1 0 190.312 0.593 40 0 ACABRO CCCNC(=O)CCC[NH3+] 11755286 343024513 /nfs/dbraw/zinc/02/45/13/343024513.db2.gz GKZPTBIDONLOQD-UHFFFAOYSA-N 1 0 144.218 0.252 40 0 ACABRO CC1CCN(C(=O)CCC[NH3+])CC1 11755296 343024548 /nfs/dbraw/zinc/02/45/48/343024548.db2.gz LDUMHTBWEJHBDN-UHFFFAOYSA-N 1 0 184.283 0.984 40 0 ACABRO Cc1cccc(NC(=O)[C@H](C)[NH3+])n1 11805352 343025082 /nfs/dbraw/zinc/02/50/82/343025082.db2.gz VMAWWBHCCDMQMC-ZETCQYMHSA-N 1 0 179.223 0.676 40 0 ACABRO C[C@H]([NH3+])C(=O)Nc1ccccn1 11805448 343025189 /nfs/dbraw/zinc/02/51/89/343025189.db2.gz BCZMGGOFVZDAQO-LURJTMIESA-N 1 0 165.196 0.367 40 0 ACABRO Cc1cccc(NC(=O)C[NH3+])n1 11805349 343025201 /nfs/dbraw/zinc/02/52/01/343025201.db2.gz MLSOWEAUGKXXAU-UHFFFAOYSA-N 1 0 165.196 0.287 40 0 ACABRO CCCCN1CCO[C@@H](C[NH3+])C1 11885743 343025901 /nfs/dbraw/zinc/02/59/01/343025901.db2.gz CBPFTWPNSVBPHU-VIFPVBQESA-N 1 0 172.272 0.446 40 0 ACABRO CCCCN1CCO[C@H](C[NH3+])C1 11885744 343026060 /nfs/dbraw/zinc/02/60/60/343026060.db2.gz CBPFTWPNSVBPHU-SECBINFHSA-N 1 0 172.272 0.446 40 0 ACABRO CC(C)[C@@H](O)C(C)(C)C(N)=[NH2+] 17484457 343046825 /nfs/dbraw/zinc/04/68/25/343046825.db2.gz VABGUTBSIGXPCE-ZCFIWIBFSA-N 1 0 158.245 0.965 40 0 ACABRO Cc1cc(C)c(C[NH3+])c(N)n1 11919510 343026564 /nfs/dbraw/zinc/02/65/64/343026564.db2.gz YIBATIFWEVKVHL-UHFFFAOYSA-N 1 0 151.213 0.739 40 0 ACABRO Cc1cc(NC(=O)[C@@H]([NH3+])C(C)C)no1 11953899 343027132 /nfs/dbraw/zinc/02/71/32/343027132.db2.gz QSVLEIWBYWIUPM-QMMMGPOBSA-N 1 0 197.238 0.905 40 0 ACABRO Cc1cccc(CNC(=O)C[NH3+])c1 11956657 343027307 /nfs/dbraw/zinc/02/73/07/343027307.db2.gz KVUWRWQMXLSQHK-UHFFFAOYSA-N 1 0 178.235 0.570 40 0 ACABRO Cc1ccc(CNC(=O)C[NH3+])cc1 11956662 343027388 /nfs/dbraw/zinc/02/73/88/343027388.db2.gz NRUUHTYYNJGCQQ-UHFFFAOYSA-N 1 0 178.235 0.570 40 0 ACABRO C[C@H]([NH3+])C(=O)NCc1ccc(F)cc1 11957425 343027539 /nfs/dbraw/zinc/02/75/39/343027539.db2.gz DIRFUKHJIMZKPZ-ZETCQYMHSA-N 1 0 196.225 0.789 40 0 ACABRO Cc1cccc(CNC(=O)[C@H](C)[NH3+])c1 11957403 343027549 /nfs/dbraw/zinc/02/75/49/343027549.db2.gz SMKSXFDBNZKYMV-VIFPVBQESA-N 1 0 192.262 0.958 40 0 ACABRO CC[C@H](C)[C@H]([NH3+])C(=O)N1CCCC1 11959221 343027572 /nfs/dbraw/zinc/02/75/72/343027572.db2.gz IMCMJLZQYAUSFW-IUCAKERBSA-N 1 0 184.283 0.982 40 0 ACABRO Cc1ccc(CNC(=O)[C@H](C)[NH3+])cc1 11957409 343027640 /nfs/dbraw/zinc/02/76/40/343027640.db2.gz KYVYBUUMXKYYSV-VIFPVBQESA-N 1 0 192.262 0.958 40 0 ACABRO CCCNC(=O)[C@@H]([NH3+])CC(C)C 11960860 343027680 /nfs/dbraw/zinc/02/76/80/343027680.db2.gz AOCMGSAEDNRBKZ-QMMMGPOBSA-N 1 0 172.272 0.886 40 0 ACABRO C[C@H]([NH3+])C(=O)NCc1ccccc1F 11957420 343027871 /nfs/dbraw/zinc/02/78/71/343027871.db2.gz NOLJGQIBRHILEF-ZETCQYMHSA-N 1 0 196.225 0.789 40 0 ACABRO Cc1nn(C(C)C)cc1C[NH2+]CCO 12398116 343030047 /nfs/dbraw/zinc/03/00/47/343030047.db2.gz FJZVKKGNCASSGI-UHFFFAOYSA-N 1 0 197.282 0.854 40 0 ACABRO CCn1ncc(C[NH2+]CCO)c1C 12398084 343030244 /nfs/dbraw/zinc/03/02/44/343030244.db2.gz ISGXDRLOIVNWIX-UHFFFAOYSA-N 1 0 183.255 0.293 40 0 ACABRO Cc1c(C[NH2+]C2CC2)cnn1C 12396907 343030249 /nfs/dbraw/zinc/03/02/49/343030249.db2.gz RBROTMKJNIUDJF-UHFFFAOYSA-N 1 0 165.240 0.981 40 0 ACABRO CCn1cc(C[NH2+]CCO)c(C)n1 12398082 343030255 /nfs/dbraw/zinc/03/02/55/343030255.db2.gz HDYGUEBEJGUVBV-UHFFFAOYSA-N 1 0 183.255 0.293 40 0 ACABRO Cc1cc(CN2CCC([NH3+])CC2)on1 12398765 343030427 /nfs/dbraw/zinc/03/04/27/343030427.db2.gz OXRIEGIUYACKGR-UHFFFAOYSA-N 1 0 195.266 0.906 40 0 ACABRO CCc1c(C[NH3+])cnn1CC 12399003 343030435 /nfs/dbraw/zinc/03/04/35/343030435.db2.gz PABNVCDBGORCJK-UHFFFAOYSA-N 1 0 153.229 0.924 40 0 ACABRO CCn1nccc1COCC[NH3+] 12399025 343030462 /nfs/dbraw/zinc/03/04/62/343030462.db2.gz DWWNQDFDQMQRPO-UHFFFAOYSA-N 1 0 169.228 0.378 40 0 ACABRO Cc1cc(CN2CCC([NH3+])CC2)no1 12398764 343030549 /nfs/dbraw/zinc/03/05/49/343030549.db2.gz AKYPMUXXZDMXFD-UHFFFAOYSA-N 1 0 195.266 0.906 40 0 ACABRO CC1(C)N(O)C=C[N+](=O)C1(C)C 12408777 343030924 /nfs/dbraw/zinc/03/09/24/343030924.db2.gz QZTYZWXEDIUROX-UHFFFAOYSA-N 1 0 170.212 0.719 40 0 ACABRO C[C@]([NH3+])(CO)c1ccc(F)cc1 12404947 343030952 /nfs/dbraw/zinc/03/09/52/343030952.db2.gz WJUJJENEORVCQQ-VIFPVBQESA-N 1 0 169.199 0.992 40 0 ACABRO C[C@H]1C[C@H](CO)C[C@H](C[NH3+])C1 13152088 343033039 /nfs/dbraw/zinc/03/30/39/343033039.db2.gz OCRWQOBBCGSFAT-HLTSFMKQSA-N 1 0 157.257 0.990 40 0 ACABRO C[C@H]1C[C@@H](O)[C@@H](C)C[NH2+]1 13138387 343033121 /nfs/dbraw/zinc/03/31/21/343033121.db2.gz JDAPNCWTYAIVCT-LYFYHCNISA-N 1 0 129.203 0.365 40 0 ACABRO C[C@H]1C[C@H](O)[C@@H](C)C[NH2+]1 13138388 343033152 /nfs/dbraw/zinc/03/31/52/343033152.db2.gz JDAPNCWTYAIVCT-ACZMJKKPSA-N 1 0 129.203 0.365 40 0 ACABRO C[NH2+]C[C@@]12C=C[C@@](C)(C[C@H](O)C1)O2 13410207 343034646 /nfs/dbraw/zinc/03/46/46/343034646.db2.gz GYFKEMWJNPKAJW-LPEHRKFASA-N 1 0 183.251 0.444 40 0 ACABRO C[NH2+]C[C@@]12C=C[C@@](C)(C[C@@H](O)C1)O2 13410211 343034662 /nfs/dbraw/zinc/03/46/62/343034662.db2.gz GYFKEMWJNPKAJW-KXUCPTDWSA-N 1 0 183.251 0.444 40 0 ACABRO C[NH+](C)C[C@@]12C=C[C@@H](C[C@H](O)C1)O2 13410215 343034680 /nfs/dbraw/zinc/03/46/80/343034680.db2.gz UGZRZIIWQGWGKL-LPEHRKFASA-N 1 0 183.251 0.397 40 0 ACABRO C[C@H]([NH3+])c1nnc(-c2ccncc2)[nH]1 13564839 343036383 /nfs/dbraw/zinc/03/63/83/343036383.db2.gz SGRQMGZSICUJLG-LURJTMIESA-N 1 0 189.222 0.886 40 0 ACABRO CC1=C(C)[N+](=O)C(C)(C)[C@@H](O)N1O 13777907 343037560 /nfs/dbraw/zinc/03/75/60/343037560.db2.gz DSGAEJCTADBXBG-SSDOTTSWSA-N 1 0 186.211 0.039 40 0 ACABRO COC(=O)[C@@]12CCC[N@H+](CC1)C2 13824101 343037774 /nfs/dbraw/zinc/03/77/74/343037774.db2.gz VKAXQCQHGFANDY-VIFPVBQESA-N 1 0 169.224 0.645 40 0 ACABRO C[N@@H+]1CC[C@@H](O)[C@@H]2CCC[C@@H]21 14943773 343040259 /nfs/dbraw/zinc/04/02/59/343040259.db2.gz SYOFKZCZCYMACF-HRDYMLBCSA-N 1 0 155.241 0.852 40 0 ACABRO O=C1NCC[C@@H]2[C@@H]1[NH2+][C@H]1CCCC[C@@H]12 15222650 343041745 /nfs/dbraw/zinc/04/17/45/343041745.db2.gz LTPHXTBFEHIJRL-KATARQTJSA-N 1 0 194.278 0.653 40 0 ACABRO O=C1NCC[C@@H]2[C@@H]1[NH2+][C@H]1CCCC[C@H]12 15222645 343041872 /nfs/dbraw/zinc/04/18/72/343041872.db2.gz LTPHXTBFEHIJRL-XKNYDFJKSA-N 1 0 194.278 0.653 40 0 ACABRO CCCC[NH+](C[C@H](C)O)C[C@H](C)O 16638708 343043918 /nfs/dbraw/zinc/04/39/18/343043918.db2.gz UMXUEZVHHYJJQP-UWVGGRQHSA-N 1 0 189.299 0.850 40 0 ACABRO CCCC[NH2+]C[C@H](C)O 16638891 343043943 /nfs/dbraw/zinc/04/39/43/343043943.db2.gz QOBAXXQQFJJPAA-ZETCQYMHSA-N 1 0 131.219 0.757 40 0 ACABRO CCCC[N@@H+](C[C@H](C)O)C[C@@H](C)O 16638706 343044142 /nfs/dbraw/zinc/04/41/42/343044142.db2.gz UMXUEZVHHYJJQP-AOOOYVTPSA-N 1 0 189.299 0.850 40 0 ACABRO CCCC[NH2+]C[C@@H](C)O 16638890 343044235 /nfs/dbraw/zinc/04/42/35/343044235.db2.gz QOBAXXQQFJJPAA-SSDOTTSWSA-N 1 0 131.219 0.757 40 0 ACABRO Cc1cc[n+]2c(c1)NC[C@H](O)C2 16946275 343044989 /nfs/dbraw/zinc/04/49/89/343044989.db2.gz XQLHYHNIRQARDR-QMMMGPOBSA-O 1 0 165.216 0.069 40 0 ACABRO CC(C)[NH2+][C@@H]1CCC[C@@H]1O 16940961 343045057 /nfs/dbraw/zinc/04/50/57/343045057.db2.gz AZUSHKCNISJDDH-SFYZADRCSA-N 1 0 143.230 0.898 40 0 ACABRO Cc1cc[n+]2c(c1)NC[C@@H](O)C2 16946284 343045088 /nfs/dbraw/zinc/04/50/88/343045088.db2.gz XQLHYHNIRQARDR-MRVPVSSYSA-O 1 0 165.216 0.069 40 0 ACABRO CC1=CC(C)(C)N(C)C(=[NH2+])N1 16940045 343045093 /nfs/dbraw/zinc/04/50/93/343045093.db2.gz KYBAFEPHAGYZEJ-UHFFFAOYSA-N 1 0 153.229 0.929 40 0 ACABRO CCCCNC1=[NH+]C(C)(C)NC(=[NH2+])N1 17040303 343045483 /nfs/dbraw/zinc/04/54/83/343045483.db2.gz KVFAJGUWZRMFKK-UHFFFAOYSA-N 1 0 197.286 0.386 40 0 ACABRO CC1=CC(C)=NNC(=[NH2+])N1 17061185 343045941 /nfs/dbraw/zinc/04/59/41/343045941.db2.gz VMEJQBLIVLALJI-UHFFFAOYSA-N 1 0 138.174 0.394 40 0 ACABRO CC(C)[NH2+][C@H]1CCC[C@H]1O 17140750 343046022 /nfs/dbraw/zinc/04/60/22/343046022.db2.gz AZUSHKCNISJDDH-JGVFFNPUSA-N 1 0 143.230 0.898 40 0 ACABRO CC(C)[C@H](O)C(C)(C)C(N)=[NH2+] 17484458 343046884 /nfs/dbraw/zinc/04/68/84/343046884.db2.gz VABGUTBSIGXPCE-LURJTMIESA-N 1 0 158.245 0.965 40 0 ACABRO C[C@H]1C[NH2+][C@H]2CCC[C@@H]2O1 18504279 343048494 /nfs/dbraw/zinc/04/84/94/343048494.db2.gz XPEYZSODBOTKKV-FXQIFTODSA-N 1 0 141.214 0.916 40 0 ACABRO C[N@H+](CCNN)Cc1ccccc1 19167031 343051618 /nfs/dbraw/zinc/05/16/18/343051618.db2.gz NXIOUCKZOJSWKI-UHFFFAOYSA-N 1 0 179.267 0.582 40 0 ACABRO CCCNC(=O)C[NH2+]C1CC1 19263525 343052379 /nfs/dbraw/zinc/05/23/79/343052379.db2.gz RQMCPQWABVOMLC-UHFFFAOYSA-N 1 0 156.229 0.265 40 0 ACABRO CCCCC(=O)N1CCC[NH2+]CC1 19267324 343052381 /nfs/dbraw/zinc/05/23/81/343052381.db2.gz ZYXRPEBLBCNSPW-UHFFFAOYSA-N 1 0 184.283 0.999 40 0 ACABRO CC(C)NC(=O)C[NH2+]C1CC1 19271576 343052520 /nfs/dbraw/zinc/05/25/20/343052520.db2.gz GBHSAXHZPUPJQH-UHFFFAOYSA-N 1 0 156.229 0.263 40 0 ACABRO CC(C)[NH2+]CC(=O)NC1CC1 19265745 343052579 /nfs/dbraw/zinc/05/25/79/343052579.db2.gz PGUJLXPQWBSLAZ-UHFFFAOYSA-N 1 0 156.229 0.263 40 0 ACABRO CC(C)[NH+]1CCC(NN)CC1 19273454 343052648 /nfs/dbraw/zinc/05/26/48/343052648.db2.gz LWCQGKZOFRYVCC-UHFFFAOYSA-N 1 0 157.261 0.323 40 0 ACABRO Cc1nccn1CC1(O)CC[NH2+]CC1 19288029 343052922 /nfs/dbraw/zinc/05/29/22/343052922.db2.gz DOIVGQQYVORIJZ-UHFFFAOYSA-N 1 0 195.266 0.306 40 0 ACABRO CN1CC[NH+](CC(C)(C)O)CC1 19364556 343053271 /nfs/dbraw/zinc/05/32/71/343053271.db2.gz PNNRTDSPMKNGDO-UHFFFAOYSA-N 1 0 172.272 0.005 40 0 ACABRO C[C@H]([NH3+])[C@H]([NH3+])CCCCCC(=O)[O-] 19364244 343053314 /nfs/dbraw/zinc/05/33/14/343053314.db2.gz KCEGBPIYGIWCDH-JGVFFNPUSA-N 1 0 188.271 0.696 40 0 in-vivo,metabolite ACABRO CN1CC[C@H]2CC[C@@H](C1)[N@@H+]2C 19366555 343053341 /nfs/dbraw/zinc/05/33/41/343053341.db2.gz BBPCNOYGLKGKGV-BDAKNGLRSA-N 1 0 154.257 0.785 40 0 ACABRO CCC[N@@H+]1CCN(CCO)C[C@@H]1C 19366402 343053361 /nfs/dbraw/zinc/05/33/61/343053361.db2.gz DIMGKEGPKQTOAP-JTQLQIEISA-N 1 0 186.299 0.395 40 0 ACABRO C[C@H]1CC[C@H](C)[NH+]1CCN 19366021 343053397 /nfs/dbraw/zinc/05/33/97/343053397.db2.gz WUMUXVGYNZRIEP-YUMQZZPRSA-N 1 0 142.246 0.818 40 0 in-vitro ACABRO CN1CC[NH2+][C@H]2CCCC[C@@H]21 19365562 343053403 /nfs/dbraw/zinc/05/34/03/343053403.db2.gz YKNDCKWOYKGTBO-IUCAKERBSA-N 1 0 154.257 0.833 40 0 ACABRO CN1CC[NH2+][C@@H]2CCCC[C@@H]21 19365570 343053458 /nfs/dbraw/zinc/05/34/58/343053458.db2.gz YKNDCKWOYKGTBO-BDAKNGLRSA-N 1 0 154.257 0.833 40 0 ACABRO C[C@H]([NH3+])[C@@H]([NH3+])CCCCCC(=O)[O-] 19364247 343053492 /nfs/dbraw/zinc/05/34/92/343053492.db2.gz KCEGBPIYGIWCDH-YUMQZZPRSA-N 1 0 188.271 0.696 40 0 in-vitro,metabolite ACABRO CN(C)C[C@H]1[C@@H](O)C2CC[NH+]1CC2 19366216 343053497 /nfs/dbraw/zinc/05/34/97/343053497.db2.gz QCSQYKDYQANCJV-UWVGGRQHSA-N 1 0 184.283 0.003 40 0 ACABRO CN(C)C[C@@H]1[C@@H](O)C2CC[NH+]1CC2 19366217 343053587 /nfs/dbraw/zinc/05/35/87/343053587.db2.gz QCSQYKDYQANCJV-ZJUUUORDSA-N 1 0 184.283 0.003 40 0 ACABRO CN(C)C[C@H]1[C@H](O)C2CC[NH+]1CC2 19366219 343053599 /nfs/dbraw/zinc/05/35/99/343053599.db2.gz QCSQYKDYQANCJV-VHSXEESVSA-N 1 0 184.283 0.003 40 0 ACABRO C[NH2+]CC(=O)Nc1ccccc1F 19384653 343054058 /nfs/dbraw/zinc/05/40/58/343054058.db2.gz LGLXYYXPNUVHSR-UHFFFAOYSA-N 1 0 182.198 0.984 40 0 ACABRO CNC(=O)[C@H]1CCC[C@@H](C)[NH2+]1 19434496 343054933 /nfs/dbraw/zinc/05/49/33/343054933.db2.gz IJZPHJGVLWMUSY-RNFRBKRXSA-N 1 0 156.229 0.263 40 0 ACABRO CNC(=O)[C@H]1CCC[C@@H]([NH3+])C1 19408175 343054420 /nfs/dbraw/zinc/05/44/20/343054420.db2.gz HUKSSOUCHOYHIQ-NKWVEPMBSA-N 1 0 156.229 0.250 40 0 ACABRO CNC(=O)[C@@H]1CCC[C@@H]([NH3+])C1 19408173 343054570 /nfs/dbraw/zinc/05/45/70/343054570.db2.gz HUKSSOUCHOYHIQ-RNFRBKRXSA-N 1 0 156.229 0.250 40 0 ACABRO CNC(=O)[C@@H]1CCC[C@H]([NH3+])C1 19408177 343054596 /nfs/dbraw/zinc/05/45/96/343054596.db2.gz HUKSSOUCHOYHIQ-RQJHMYQMSA-N 1 0 156.229 0.250 40 0 ACABRO CN1CCC[C@H]1C[N@@H+]1CCC[C@@H]1CO 19418817 343054789 /nfs/dbraw/zinc/05/47/89/343054789.db2.gz VAUQXPBOGCJNHH-WDEREUQCSA-N 1 0 198.310 0.537 40 0 ACABRO CN1CCC[C@@H]1C[N@@H+]1CCC[C@@H]1CO 19418815 343054821 /nfs/dbraw/zinc/05/48/21/343054821.db2.gz VAUQXPBOGCJNHH-GHMZBOCLSA-N 1 0 198.310 0.537 40 0 ACABRO CNC(=O)[C@@H]1CCC[C@H](C)[NH2+]1 19434498 343054956 /nfs/dbraw/zinc/05/49/56/343054956.db2.gz IJZPHJGVLWMUSY-BQBZGAKWSA-N 1 0 156.229 0.263 40 0 ACABRO Cc1cnc(NC(=O)CC[NH3+])s1 19430853 343054969 /nfs/dbraw/zinc/05/49/69/343054969.db2.gz VFAUPEXODBURCI-UHFFFAOYSA-N 1 0 185.252 0.739 40 0 ACABRO C[C@H]1CCCN(C(=O)CCC[NH3+])C1 19434600 343055087 /nfs/dbraw/zinc/05/50/87/343055087.db2.gz COCJFVBYPHTAGM-VIFPVBQESA-N 1 0 184.283 0.984 40 0 ACABRO CNC(=O)[C@@H]1CCC[C@@H](C)[NH2+]1 19434494 343055141 /nfs/dbraw/zinc/05/51/41/343055141.db2.gz IJZPHJGVLWMUSY-RQJHMYQMSA-N 1 0 156.229 0.263 40 0 ACABRO CC[C@H](C)[C@@H]([NH3+])C(=O)N1CCCC1 19434532 343055205 /nfs/dbraw/zinc/05/52/05/343055205.db2.gz IMCMJLZQYAUSFW-DTWKUNHWSA-N 1 0 184.283 0.982 40 0 ACABRO Cc1nccn1CCC(N)=[NH2+] 19470541 343055824 /nfs/dbraw/zinc/05/58/24/343055824.db2.gz DRTLQDSSQAQEBR-UHFFFAOYSA-N 1 0 152.201 0.518 40 0 ACABRO C[C@H]1CCC[C@H](C(N)=O)[NH2+]1 19483547 343056123 /nfs/dbraw/zinc/05/61/23/343056123.db2.gz HFYKELFWTYUAGF-NTSWFWBYSA-N 1 0 142.202 0.002 40 0 ACABRO C[C@H]1CCC[C@@H](C(N)=O)[NH2+]1 19483544 343056174 /nfs/dbraw/zinc/05/61/74/343056174.db2.gz HFYKELFWTYUAGF-WDSKDSINSA-N 1 0 142.202 0.002 40 0 ACABRO C[C@H]([NH3+])C(=O)Nc1nccs1 19482302 343056291 /nfs/dbraw/zinc/05/62/91/343056291.db2.gz QQIDQCPLAQSUOJ-BYPYZUCNSA-N 1 0 171.225 0.429 40 0 ACABRO CCCCCNC(=O)C[NH2+]C 19480354 343056413 /nfs/dbraw/zinc/05/64/13/343056413.db2.gz KPEZHLLQZRHRJR-UHFFFAOYSA-N 1 0 158.245 0.512 40 0 ACABRO CC[C@H](C)[C@@H]([NH3+])C(=O)NCCOC 19504353 343056523 /nfs/dbraw/zinc/05/65/23/343056523.db2.gz SGHHEAADMPCZKO-JGVFFNPUSA-N 1 0 188.271 0.122 40 0 ACABRO C[NH2+]CC(=O)NCCC(C)C 19488621 343056579 /nfs/dbraw/zinc/05/65/79/343056579.db2.gz ZYLJAWDDDLIDHQ-UHFFFAOYSA-N 1 0 158.245 0.368 40 0 ACABRO CC(C)NC(=O)CC1CC[NH2+]CC1 19507655 343056609 /nfs/dbraw/zinc/05/66/09/343056609.db2.gz KJAFGNGWWWCTSO-UHFFFAOYSA-N 1 0 184.283 0.901 40 0 ACABRO Cc1cnc(NC(=O)C[NH3+])s1 19505668 343056736 /nfs/dbraw/zinc/05/67/36/343056736.db2.gz KBYJMROVZJJYSI-UHFFFAOYSA-N 1 0 171.225 0.349 40 0 ACABRO Cc1cc(NC(=O)[C@H]([NH3+])C(C)C)no1 19510609 343057211 /nfs/dbraw/zinc/05/72/11/343057211.db2.gz QSVLEIWBYWIUPM-MRVPVSSYSA-N 1 0 197.238 0.905 40 0 ACABRO C[C@](O)(C[NH3+])Cc1ccco1 19684311 343058187 /nfs/dbraw/zinc/05/81/87/343058187.db2.gz LOFSZQHFXQSWFJ-MRVPVSSYSA-N 1 0 155.197 0.532 40 0 ACABRO CNC(=O)c1cc([C@H]2CCC[NH2+]2)[nH]n1 19686743 343058429 /nfs/dbraw/zinc/05/84/29/343058429.db2.gz UNZSVINSQLJLNP-ZCFIWIBFSA-N 1 0 194.238 0.194 40 0 ACABRO Cc1c[nH]nc1[C@H]1CC[NH2+]C1 19686665 343058492 /nfs/dbraw/zinc/05/84/92/343058492.db2.gz XEHSFEDCKMOLGE-ZETCQYMHSA-N 1 0 151.213 0.795 40 0 ACABRO Cc1c[nH]nc1[C@@H]1CC[NH2+]C1 19686663 343058552 /nfs/dbraw/zinc/05/85/52/343058552.db2.gz XEHSFEDCKMOLGE-SSDOTTSWSA-N 1 0 151.213 0.795 40 0 ACABRO [NH3+]C[C@]1(O)CCc2c(F)cccc21 19727368 343058939 /nfs/dbraw/zinc/05/89/39/343058939.db2.gz NMFTXPLTTAEWPV-SNVBAGLBSA-N 1 0 181.210 0.918 40 0 ACABRO [NH3+]C[C@]1(O)CCc2ccc(F)cc21 19727343 343059001 /nfs/dbraw/zinc/05/90/01/343059001.db2.gz XVKDJDCBVTYRIC-SNVBAGLBSA-N 1 0 181.210 0.918 40 0 ACABRO CCC[N@@H+]1CCC[C@H]1CN 19843293 343061787 /nfs/dbraw/zinc/06/17/87/343061787.db2.gz TZFATUOLQKYADA-QMMMGPOBSA-N 1 0 142.246 0.820 40 0 in-vitro ACABRO CCC[N@@H+]1CCC[C@@H]1CN 19843292 343061871 /nfs/dbraw/zinc/06/18/71/343061871.db2.gz TZFATUOLQKYADA-MRVPVSSYSA-N 1 0 142.246 0.820 40 0 ACABRO Cc1ccnc(NC(=O)CC[NH3+])c1 19844182 343061989 /nfs/dbraw/zinc/06/19/89/343061989.db2.gz VLHXVSOWEKZTPW-UHFFFAOYSA-N 1 0 179.223 0.677 40 0 ACABRO CC(C)[NH+]1CCN(C)CC1 19872680 343062423 /nfs/dbraw/zinc/06/24/23/343062423.db2.gz ODIQTOYGORNLPE-UHFFFAOYSA-N 1 0 142.246 0.642 40 0 ACABRO C[C@H]([NH3+])CN(C)CCc1ccncc1 19852391 343062684 /nfs/dbraw/zinc/06/26/84/343062684.db2.gz GNGCNJJHDGKQSN-JTQLQIEISA-N 1 0 193.294 0.903 40 0 ACABRO CC(C)c1nccn1C[C@@H](O)C[NH3+] 20030419 343066202 /nfs/dbraw/zinc/06/62/02/343066202.db2.gz ADFWGSJOSSBPHK-QMMMGPOBSA-N 1 0 183.255 0.326 40 0 ACABRO CC(C)c1nccn1C[C@H](O)C[NH3+] 20030423 343066334 /nfs/dbraw/zinc/06/63/34/343066334.db2.gz ADFWGSJOSSBPHK-MRVPVSSYSA-N 1 0 183.255 0.326 40 0 ACABRO Cn1cc(CNCCC[NH+](C)C)cn1 20075193 343067233 /nfs/dbraw/zinc/06/72/33/343067233.db2.gz FTPGVKQAMDPAAH-UHFFFAOYSA-N 1 0 196.298 0.461 40 0 ACABRO CN(C)CC[NH2+]Cc1cnn(C)c1 20074878 343067301 /nfs/dbraw/zinc/06/73/01/343067301.db2.gz XCYKHMYQICFPPU-UHFFFAOYSA-N 1 0 182.271 0.071 40 0 ACABRO C[C@H]([NH3+])CN(C)CCc1ccccn1 20074317 343067336 /nfs/dbraw/zinc/06/73/36/343067336.db2.gz YKRCFZXOFYMEIT-JTQLQIEISA-N 1 0 193.294 0.903 40 0 ACABRO CC[C@H](CO)[NH2+]C1CCN(C)CC1 20194490 343068422 /nfs/dbraw/zinc/06/84/22/343068422.db2.gz PIRFADWIPKFWCI-SECBINFHSA-N 1 0 186.299 0.441 40 0 ACABRO CC[C@@H](CO)[NH2+]C1CCN(C)CC1 20194487 343068701 /nfs/dbraw/zinc/06/87/01/343068701.db2.gz PIRFADWIPKFWCI-VIFPVBQESA-N 1 0 186.299 0.441 40 0 ACABRO CCCCS(=O)(=O)N(C)CC[NH3+] 20182978 343068711 /nfs/dbraw/zinc/06/87/11/343068711.db2.gz AVRKAKQHEBDMJS-UHFFFAOYSA-N 1 0 194.300 0.007 40 0 ACABRO C[C@H]([NH3+])[C@H](O)c1cccnc1 20216943 343069336 /nfs/dbraw/zinc/06/93/36/343069336.db2.gz YCESFXKVLQPUBR-XPUUQOCRSA-N 1 0 152.197 0.462 40 0 ACABRO CCCC[NH2+]CCC(=O)OC 20232174 343069936 /nfs/dbraw/zinc/06/99/36/343069936.db2.gz JUXSDNMTSOPPRW-UHFFFAOYSA-N 1 0 159.229 0.939 40 0 in-vitro ACABRO C[C@@H]([NH3+])CN1CCSCC1 20257456 343070280 /nfs/dbraw/zinc/07/02/80/343070280.db2.gz GBWCQMGQFGPOPX-SSDOTTSWSA-N 1 0 160.286 0.382 40 0 ACABRO CC[C@@H](O)C[NH+]1CCOCC1 20254963 343070305 /nfs/dbraw/zinc/07/03/05/343070305.db2.gz UCBNFSNJAAJCJL-MRVPVSSYSA-N 1 0 159.229 0.090 40 0 ACABRO C[C@H]([NH3+])CN1CCSCC1 20257457 343070355 /nfs/dbraw/zinc/07/03/55/343070355.db2.gz GBWCQMGQFGPOPX-ZETCQYMHSA-N 1 0 160.286 0.382 40 0 ACABRO CC[C@H](O)C[NH+]1CCOCC1 20254966 343070401 /nfs/dbraw/zinc/07/04/01/343070401.db2.gz UCBNFSNJAAJCJL-QMMMGPOBSA-N 1 0 159.229 0.090 40 0 ACABRO CN(Cc1cccc(F)c1)C(=O)C[NH3+] 20266696 343070460 /nfs/dbraw/zinc/07/04/60/343070460.db2.gz MFVGNPUCJODPNJ-UHFFFAOYSA-N 1 0 196.225 0.743 40 0 ACABRO Cc1ccc(CN(C)C(=O)C[NH3+])cc1 20264590 343070515 /nfs/dbraw/zinc/07/05/15/343070515.db2.gz ZNNFLYHLVMBQNR-UHFFFAOYSA-N 1 0 192.262 0.912 40 0 ACABRO CN1CC[NH2+]C[C@H]1c1ccccn1 20268256 343070871 /nfs/dbraw/zinc/07/08/71/343070871.db2.gz FJOQKZADLAAIJT-JTQLQIEISA-N 1 0 177.251 0.658 40 0 ACABRO CN1CC[NH2+]C[C@@H]1c1ccccn1 20268255 343070903 /nfs/dbraw/zinc/07/09/03/343070903.db2.gz FJOQKZADLAAIJT-SNVBAGLBSA-N 1 0 177.251 0.658 40 0 ACABRO C[C@H]([NH2+]C1CC1)C(=O)N1CCCC1 20299957 343071069 /nfs/dbraw/zinc/07/10/69/343071069.db2.gz KFIMCSCXHINEFY-QMMMGPOBSA-N 1 0 182.267 0.749 40 0 ACABRO CC(C)NC(=O)[C@@H](C)[NH2+]C1CC1 20304545 343071227 /nfs/dbraw/zinc/07/12/27/343071227.db2.gz DMYZDHSBCURYNN-SSDOTTSWSA-N 1 0 170.256 0.652 40 0 ACABRO CC(C)NC(=O)[C@H](C)[NH2+]C1CC1 20304546 343071415 /nfs/dbraw/zinc/07/14/15/343071415.db2.gz DMYZDHSBCURYNN-ZETCQYMHSA-N 1 0 170.256 0.652 40 0 ACABRO CCCNC(=O)[C@@H](C)[NH2+]C1CC1 20315323 343071508 /nfs/dbraw/zinc/07/15/08/343071508.db2.gz JTDCNICFPDRFTN-SSDOTTSWSA-N 1 0 170.256 0.653 40 0 ACABRO CCCNC(=O)[C@H](C)[NH2+]C1CC1 20315328 343071799 /nfs/dbraw/zinc/07/17/99/343071799.db2.gz JTDCNICFPDRFTN-ZETCQYMHSA-N 1 0 170.256 0.653 40 0 ACABRO CCc1nc(SCC[NH3+])n[nH]1 20396679 343072818 /nfs/dbraw/zinc/07/28/18/343072818.db2.gz FRQXYCUTTQKYMI-UHFFFAOYSA-N 1 0 172.257 0.418 40 0 ACABRO Cc1cc(C[NH3+])nc(C)n1 20388259 343072848 /nfs/dbraw/zinc/07/28/48/343072848.db2.gz JXTNMIYLGHMIKV-UHFFFAOYSA-N 1 0 137.186 0.552 40 0 in-vitro ACABRO C[C@H]([NH3+])C(=O)NCc1cccc(F)c1 20473662 343073813 /nfs/dbraw/zinc/07/38/13/343073813.db2.gz CWEMWGFQSOSEFP-ZETCQYMHSA-N 1 0 196.225 0.789 40 0 ACABRO CC[C@]([NH3+])(C(N)=O)c1ccccc1 20506673 343073894 /nfs/dbraw/zinc/07/38/94/343073894.db2.gz YCPTZRUVAHGKMX-SNVBAGLBSA-N 1 0 178.235 0.736 40 0 ACABRO CC[C@@]([NH3+])(C(N)=O)c1ccccc1 20506671 343073985 /nfs/dbraw/zinc/07/39/85/343073985.db2.gz YCPTZRUVAHGKMX-JTQLQIEISA-N 1 0 178.235 0.736 40 0 ACABRO C[N@@H+]1[C@H]2CC[C@@H]1CC([NH3+])(C(=O)[O-])C2 20524119 343074217 /nfs/dbraw/zinc/07/42/17/343074217.db2.gz GTHGYQQMJSFMJK-AVSFMBPQSA-N 1 0 184.239 0.025 40 0 ACABRO CNC(=O)C[C@@H]1CCCC[NH2+]1 20597475 343074620 /nfs/dbraw/zinc/07/46/20/343074620.db2.gz RASOGABVBOVGOP-ZETCQYMHSA-N 1 0 156.229 0.265 40 0 ACABRO CNC(=O)C[C@H]1CCCC[NH2+]1 20597476 343074705 /nfs/dbraw/zinc/07/47/05/343074705.db2.gz RASOGABVBOVGOP-SSDOTTSWSA-N 1 0 156.229 0.265 40 0 ACABRO C[C@H]([NH2+]CCO)c1ccccn1 20597080 343074747 /nfs/dbraw/zinc/07/47/47/343074747.db2.gz MFOSOMGHCOWFFB-QMMMGPOBSA-N 1 0 166.224 0.725 40 0 ACABRO C[C@H]1[NH2+]CCc2nccnc21 20974172 343074807 /nfs/dbraw/zinc/07/48/07/343074807.db2.gz NREAXSXHEQIWTH-ZCFIWIBFSA-N 1 0 149.197 0.683 40 0 ACABRO C[C@H]([NH2+]CCO)c1cccnc1 20597076 343074822 /nfs/dbraw/zinc/07/48/22/343074822.db2.gz RRJHTTVGIGLRDK-QMMMGPOBSA-N 1 0 166.224 0.725 40 0 ACABRO C[C@H]([NH2+]CCO)c1ccncc1 20597078 343074860 /nfs/dbraw/zinc/07/48/60/343074860.db2.gz LQSOFISTTFRYPO-QMMMGPOBSA-N 1 0 166.224 0.725 40 0 ACABRO C[C@H]1[NH2+]CCc2ccnnc21 20973650 343074877 /nfs/dbraw/zinc/07/48/77/343074877.db2.gz WTVVFHQCZSJJQS-ZCFIWIBFSA-N 1 0 149.197 0.683 40 0 ACABRO Cc1nc(N)sc1C[NH3+] 21300387 343075136 /nfs/dbraw/zinc/07/51/36/343075136.db2.gz JQDANESPYFQIBF-UHFFFAOYSA-N 1 0 143.215 0.492 40 0 ACABRO C[NH+](C)C1CCOCC1 21299157 343075178 /nfs/dbraw/zinc/07/51/78/343075178.db2.gz IKFKTKLTADWXNX-UHFFFAOYSA-N 1 0 129.203 0.727 40 0 ACABRO NNc1[nH+]cnc2[nH]ccc12 21015095 343075307 /nfs/dbraw/zinc/07/53/07/343075307.db2.gz ISXKAJBUZVKEJP-UHFFFAOYSA-N 1 0 149.157 0.244 40 0 ACABRO CN(C)C(=O)C[NH2+]Cc1ccncc1 21519794 343075738 /nfs/dbraw/zinc/07/57/38/343075738.db2.gz KBIXYXRLTOYBKQ-UHFFFAOYSA-N 1 0 193.250 0.259 40 0 ACABRO Cc1c[nH+]c(N)c(O)c1C 21981833 343076914 /nfs/dbraw/zinc/07/69/14/343076914.db2.gz VRJOICKBTZVPGL-UHFFFAOYSA-N 1 0 138.170 0.986 40 0 ACABRO C[C@](N)(C[NH3+])c1ccccc1 22043005 343078140 /nfs/dbraw/zinc/07/81/40/343078140.db2.gz QWTBDURSHGHHTA-VIFPVBQESA-N 1 0 150.225 0.819 40 0 in-vitro ACABRO CN(C)[C@H]1COC[C@@H]1[NH2+]C1CC1 22007665 343077818 /nfs/dbraw/zinc/07/78/18/343077818.db2.gz ZMBZXMCZIGNVHA-IUCAKERBSA-N 1 0 170.256 0.067 40 0 ACABRO CC[C@](C)(C(=O)OC)[NH+](C)C 22123432 343079102 /nfs/dbraw/zinc/07/91/02/343079102.db2.gz MOSLCHFBBFARQK-MRVPVSSYSA-N 1 0 159.229 0.890 40 0 ACABRO CC[C@@](C)(C(=O)OC)[NH+](C)C 22123437 343079211 /nfs/dbraw/zinc/07/92/11/343079211.db2.gz MOSLCHFBBFARQK-QMMMGPOBSA-N 1 0 159.229 0.890 40 0 ACABRO CC[C@H](C)C(=O)N1CCC[NH2+]CC1 22162396 343079833 /nfs/dbraw/zinc/07/98/33/343079833.db2.gz OTUUVXZGTJVNFC-VIFPVBQESA-N 1 0 184.283 0.854 40 0 ACABRO C[C@H]1CN(CC[C@@H](C)[NH3+])C[C@H](C)O1 22169958 343080131 /nfs/dbraw/zinc/08/01/31/343080131.db2.gz KXDWRBIAWWLYMN-UTLUCORTSA-N 1 0 186.299 0.833 40 0 ACABRO C[C@H]([NH3+])CCN1C[C@H](C)O[C@@H](C)C1 22169961 343080303 /nfs/dbraw/zinc/08/03/03/343080303.db2.gz KXDWRBIAWWLYMN-GUBZILKMSA-N 1 0 186.299 0.833 40 0 ACABRO C[C@H]([NH3+])CCN1C[C@H](C)O[C@H](C)C1 22169955 343080310 /nfs/dbraw/zinc/08/03/10/343080310.db2.gz KXDWRBIAWWLYMN-LPEHRKFASA-N 1 0 186.299 0.833 40 0 ACABRO C[C@H]1CN(CC[C@@H](C)[NH3+])C[C@@H](C)O1 22169952 343080415 /nfs/dbraw/zinc/08/04/15/343080415.db2.gz KXDWRBIAWWLYMN-BBBLOLIVSA-N 1 0 186.299 0.833 40 0 ACABRO CC[C@H](C)C(=O)N1CC[NH2+]CC1 22219546 343081154 /nfs/dbraw/zinc/08/11/54/343081154.db2.gz SOBUKBHFURYFHK-QMMMGPOBSA-N 1 0 170.256 0.464 40 0 ACABRO C[C@H]1CC[C@@H]2NCC[NH2+][C@@H]2C1 22579474 343081598 /nfs/dbraw/zinc/08/15/98/343081598.db2.gz GMSZNXUWXJEGNT-XHNCKOQMSA-N 1 0 154.257 0.736 40 0 ACABRO Cc1cc(CN2CC[NH2+]CC2)n(C)n1 22763292 343082332 /nfs/dbraw/zinc/08/23/32/343082332.db2.gz YIUJFYOEEDHCMP-UHFFFAOYSA-N 1 0 194.282 0.134 40 0 ACABRO CCn1nccc1CN1CC[NH2+]CC1 22763301 343082412 /nfs/dbraw/zinc/08/24/12/343082412.db2.gz BHRQPPBVLDFOGQ-UHFFFAOYSA-N 1 0 194.282 0.308 40 0 ACABRO C[C@H]([NH2+]CCN1CC1)C1CC1 22872556 343082457 /nfs/dbraw/zinc/08/24/57/343082457.db2.gz UCNINFDEUGLNPJ-QMMMGPOBSA-N 1 0 154.257 0.690 40 0 ACABRO C[NH2+]C1(CN2CCCC2)CCOCC1 22927817 343082775 /nfs/dbraw/zinc/08/27/75/343082775.db2.gz QJDWQVFHADGEPI-UHFFFAOYSA-N 1 0 198.310 0.851 40 0 ACABRO CN(C)CC[NH2+]Cc1cccn1C 23255116 343083605 /nfs/dbraw/zinc/08/36/05/343083605.db2.gz UFYGLCVJHPTRLX-UHFFFAOYSA-N 1 0 181.283 0.676 40 0 ACABRO c1cnnc([C@H]2CC[NH2+]2)c1 23894353 343084831 /nfs/dbraw/zinc/08/48/31/343084831.db2.gz WZFHTQIAFRVFOD-ZCFIWIBFSA-N 1 0 135.170 0.511 40 0 ACABRO C1C[NH2+]C[C@H]([C@@H]2CCO2)C1 23890981 343084838 /nfs/dbraw/zinc/08/48/38/343084838.db2.gz GHGLJFQALAXWKZ-SFYZADRCSA-N 1 0 141.214 0.775 40 0 ACABRO C1C[NH2+]C[C@@H]([C@@H]2CCO2)C1 23890978 343084866 /nfs/dbraw/zinc/08/48/66/343084866.db2.gz GHGLJFQALAXWKZ-YUMQZZPRSA-N 1 0 141.214 0.775 40 0 ACABRO C1CC([C@H]2CCO2)CC[NH2+]1 23890970 343084875 /nfs/dbraw/zinc/08/48/75/343084875.db2.gz SSSKIKZHGZLZMN-MRVPVSSYSA-N 1 0 141.214 0.775 40 0 ACABRO c1cnnc([C@@H]2CC[NH2+]2)c1 23894350 343084935 /nfs/dbraw/zinc/08/49/35/343084935.db2.gz WZFHTQIAFRVFOD-LURJTMIESA-N 1 0 135.170 0.511 40 0 ACABRO C1C[NH2+]C[C@@H]([C@H]2CCO2)C1 23890984 343084972 /nfs/dbraw/zinc/08/49/72/343084972.db2.gz GHGLJFQALAXWKZ-JGVFFNPUSA-N 1 0 141.214 0.775 40 0 ACABRO C1CC([C@@H]2CCO2)CC[NH2+]1 23890967 343085053 /nfs/dbraw/zinc/08/50/53/343085053.db2.gz SSSKIKZHGZLZMN-QMMMGPOBSA-N 1 0 141.214 0.775 40 0 ACABRO C1C[NH2+]C[C@H]([C@H]2CCO2)C1 23890986 343085056 /nfs/dbraw/zinc/08/50/56/343085056.db2.gz GHGLJFQALAXWKZ-HTQZYQBOSA-N 1 0 141.214 0.775 40 0 ACABRO Cc1ncn2c1C[NH2+]CC2 26046802 343087435 /nfs/dbraw/zinc/08/74/35/343087435.db2.gz ZKNZWYHIVHKZHE-UHFFFAOYSA-N 1 0 137.186 0.295 40 0 ACABRO CN(C)[C@@H](C[NH3+])c1ccc(O)cc1 26443255 343088233 /nfs/dbraw/zinc/08/82/33/343088233.db2.gz WSHCWAXSWLGCMW-JTQLQIEISA-N 1 0 180.251 0.954 40 0 ACABRO CN(C)[C@H](C[NH3+])c1ccc(O)cc1 26443257 343088359 /nfs/dbraw/zinc/08/83/59/343088359.db2.gz WSHCWAXSWLGCMW-SNVBAGLBSA-N 1 0 180.251 0.954 40 0 ACABRO Cc1cc(NN)cc(C)[nH+]1 26460138 343088384 /nfs/dbraw/zinc/08/83/84/343088384.db2.gz TWGPPTZEAGTBRS-UHFFFAOYSA-N 1 0 137.186 0.984 40 0 ACABRO CCCCCCS(=O)(=O)CC[NH3+] 26509253 343088800 /nfs/dbraw/zinc/08/88/00/343088800.db2.gz BSMSNLWMPRKSLX-UHFFFAOYSA-N 1 0 193.312 0.940 40 0 ACABRO Cc1c(-c2cc(C[NH3+])no2)cnn1C 26545438 343089869 /nfs/dbraw/zinc/08/98/69/343089869.db2.gz CZVTYRQQAUVPKB-UHFFFAOYSA-N 1 0 192.222 0.842 40 0 ACABRO CCCCOC[C@H](O)C[NH3+] 26894942 343090674 /nfs/dbraw/zinc/09/06/74/343090674.db2.gz OQUPTZQPAWAAMK-SSDOTTSWSA-N 1 0 147.218 0.123 40 0 ACABRO C[C@H]1C[NH2+]CC(C)(C)N1 26899106 343090679 /nfs/dbraw/zinc/09/06/79/343090679.db2.gz MQPNPEQMWQTSAR-LURJTMIESA-N 1 0 128.219 0.346 40 0 ACABRO CC[C@@H]1C[NH2+]CC[C@H]1O 26898706 343090747 /nfs/dbraw/zinc/09/07/47/343090747.db2.gz JZCKXAOPAHWWOR-RNFRBKRXSA-N 1 0 129.203 0.367 40 0 ACABRO CC[C@@H]1C[NH2+]CC[C@@H]1O 26898698 343090756 /nfs/dbraw/zinc/09/07/56/343090756.db2.gz JZCKXAOPAHWWOR-RQJHMYQMSA-N 1 0 129.203 0.367 40 0 ACABRO Cc1ncccc1C(N)=[NH2+] 26898065 343090824 /nfs/dbraw/zinc/09/08/24/343090824.db2.gz KVTBZVJUPVDSEL-UHFFFAOYSA-N 1 0 135.170 0.674 40 0 ACABRO CC[C@H]1C[NH2+]CC[C@H]1O 26898710 343090836 /nfs/dbraw/zinc/09/08/36/343090836.db2.gz JZCKXAOPAHWWOR-NKWVEPMBSA-N 1 0 129.203 0.367 40 0 ACABRO CCCC[C@H](O)C[NH3+] 26895001 343090864 /nfs/dbraw/zinc/09/08/64/343090864.db2.gz PZOIEPPCQPZUAP-LURJTMIESA-N 1 0 117.192 0.496 40 0 ACABRO Cc1nccn1-c1ccc(NN)[nH+]n1 27705897 343091473 /nfs/dbraw/zinc/09/14/73/343091473.db2.gz SKGCBNQMSDOUPL-UHFFFAOYSA-N 1 0 190.210 0.256 40 0 ACABRO CC(C)n1cnc(CC[NH3+])c1 29412522 343092318 /nfs/dbraw/zinc/09/23/18/343092318.db2.gz NRWPBTLQVZIEGO-UHFFFAOYSA-N 1 0 153.229 0.965 40 0 ACABRO C[C@H]1C[N@@H+](C[C@@H](C)O)C[C@@H](C)O1 31343264 343093165 /nfs/dbraw/zinc/09/31/65/343093165.db2.gz VTTSSRXYYVVNLI-HLTSFMKQSA-N 1 0 173.256 0.476 40 0 ACABRO C[C@H]1C[NH+](C[C@@H](C)O)C[C@H](C)O1 31343269 343093465 /nfs/dbraw/zinc/09/34/65/343093465.db2.gz VTTSSRXYYVVNLI-VGMNWLOBSA-N 1 0 173.256 0.476 40 0 ACABRO [NH2+]=c1ccn(O)cc1 31623102 343093548 /nfs/dbraw/zinc/09/35/48/343093548.db2.gz SJQWWHFNDOUAGY-UHFFFAOYSA-N 1 0 110.116 0.205 40 0 ACABRO C[NH+](C)Cc1c[nH]c2nc[nH]c(=O)c12 31638495 343093871 /nfs/dbraw/zinc/09/38/71/343093871.db2.gz FSNZECMQDRKXMJ-UHFFFAOYSA-N 1 0 192.222 0.313 40 0 in-vitro ACABRO Cc1nc(NC(=O)C[NH3+])sc1C 31959922 343094866 /nfs/dbraw/zinc/09/48/66/343094866.db2.gz WSUMQLNETAMCFV-UHFFFAOYSA-N 1 0 185.252 0.657 40 0 ACABRO C[N@@H+]1C[C@@H]2CCC[C@H](C1)C2=O 32194854 343100630 /nfs/dbraw/zinc/10/06/30/343100630.db2.gz PTVMGIXBAOSAGF-OCAPTIKFSA-N 1 0 153.225 0.917 40 0 in-vitro ACABRO C[C@H](O)[NH+]1CCCCC1 33646720 343106277 /nfs/dbraw/zinc/10/62/77/343106277.db2.gz MADORZDTLHDDEN-ZETCQYMHSA-N 1 0 129.203 0.811 40 0 ACABRO CC[C@H](O)[C@@H]1CCC[NH2+]1 33961369 343108500 /nfs/dbraw/zinc/10/85/00/343108500.db2.gz LFTVAAQLOUXONP-BQBZGAKWSA-N 1 0 129.203 0.509 40 0 ACABRO CC[C@@H](O)[C@H]1CCC[NH2+]1 33961372 343108536 /nfs/dbraw/zinc/10/85/36/343108536.db2.gz LFTVAAQLOUXONP-RNFRBKRXSA-N 1 0 129.203 0.509 40 0 ACABRO C[C@H]1C[NH2+]CCN1C(=O)c1ccco1 34076323 343109703 /nfs/dbraw/zinc/10/97/03/343109703.db2.gz ICJBMXSDFQGXKZ-QMMMGPOBSA-N 1 0 194.234 0.714 40 0 ACABRO CC[C@H](C[NH3+])c1c[nH]cn1 34075441 343109762 /nfs/dbraw/zinc/10/97/62/343109762.db2.gz ZZGGVEFCEXALSN-ZCFIWIBFSA-N 1 0 139.202 0.862 40 0 ACABRO C[N@@H+]1CCC(=O)C(C)(C)C1 34088272 343110105 /nfs/dbraw/zinc/11/01/05/343110105.db2.gz BUZZQQKKBCQHIH-UHFFFAOYSA-N 1 0 141.214 0.917 40 0 ACABRO C[C@H]1C[C@H](O)C[N@@H+]1C 34134464 343111768 /nfs/dbraw/zinc/11/17/68/343111768.db2.gz CIOLSWLKRIJZQO-WDSKDSINSA-N 1 0 115.176 0.071 40 0 ACABRO C[C@H]1C[C@@H](O)C[N@@H+]1C 34134468 343111830 /nfs/dbraw/zinc/11/18/30/343111830.db2.gz CIOLSWLKRIJZQO-NTSWFWBYSA-N 1 0 115.176 0.071 40 0 ACABRO C[NH+]1CCC(C2OCCO2)CC1 34165101 343112352 /nfs/dbraw/zinc/11/23/52/343112352.db2.gz OACSWWLCVAPAIC-UHFFFAOYSA-N 1 0 171.240 0.701 40 0 ACABRO C[NH+]1CCC(COCCO)CC1 34165102 343112537 /nfs/dbraw/zinc/11/25/37/343112537.db2.gz GLMJCIWKPYSMSA-UHFFFAOYSA-N 1 0 173.256 0.337 40 0 ACABRO C[N@@H+]1CCC[C@H](COCCO)C1 34165099 343112566 /nfs/dbraw/zinc/11/25/66/343112566.db2.gz ILWHAILPCFDMRB-VIFPVBQESA-N 1 0 173.256 0.337 40 0 ACABRO CC1(C)C[NH2+][C@]2(C)CCC(=O)N2C1 34188094 343112806 /nfs/dbraw/zinc/11/28/06/343112806.db2.gz QNQGPTNLHJCUJS-JTQLQIEISA-N 1 0 182.267 0.954 40 0 ACABRO CN1CC[NH2+][C@@H]2CCCC[C@H]21 34188977 343112886 /nfs/dbraw/zinc/11/28/86/343112886.db2.gz YKNDCKWOYKGTBO-RKDXNWHRSA-N 1 0 154.257 0.833 40 0 ACABRO CC1(C)C[NH2+][C@@]2(C)CCC(=O)N2C1 34188095 343113008 /nfs/dbraw/zinc/11/30/08/343113008.db2.gz QNQGPTNLHJCUJS-SNVBAGLBSA-N 1 0 182.267 0.954 40 0 ACABRO CC(C)[C@H]([NH3+])[C@H](C)O 34195378 343113321 /nfs/dbraw/zinc/11/33/21/343113321.db2.gz FIRTUOPMCHUEIX-WDSKDSINSA-N 1 0 117.192 0.351 40 0 ACABRO CC(C)[C@@H]([NH3+])[C@@H](C)O 34195376 343113405 /nfs/dbraw/zinc/11/34/05/343113405.db2.gz FIRTUOPMCHUEIX-PHDIDXHHSA-N 1 0 117.192 0.351 40 0 ACABRO C[C@H]1C[C@H](O)CC[N@@H+]1C 34411878 343118493 /nfs/dbraw/zinc/11/84/93/343118493.db2.gz MECORNNOSYQMOX-NKWVEPMBSA-N 1 0 129.203 0.461 40 0 ACABRO CC1(C)OC[C@H]1[NH3+] 34289541 343115667 /nfs/dbraw/zinc/11/56/67/343115667.db2.gz CBCMSXOYKIOJPH-SCSAIBSYSA-N 1 0 101.149 0.123 40 0 ACABRO CC1(C)OC[C@@H]1[NH3+] 34289542 343115671 /nfs/dbraw/zinc/11/56/71/343115671.db2.gz CBCMSXOYKIOJPH-BYPYZUCNSA-N 1 0 101.149 0.123 40 0 ACABRO C[C@]([NH3+])(CN)Cc1ccccc1 34321052 343116296 /nfs/dbraw/zinc/11/62/96/343116296.db2.gz GESDOWMVVXJZGL-SNVBAGLBSA-N 1 0 164.252 0.905 40 0 ACABRO CC1(C[N-]C(=O)C(F)(F)F)C[NH2+]C1 34384384 343117810 /nfs/dbraw/zinc/11/78/10/343117810.db2.gz ZOIQJZVIPUHRPI-UHFFFAOYSA-N 1 0 196.172 0.274 40 0 ACABRO C[S@](=O)CCCC[NH3+] 34408319 343118099 /nfs/dbraw/zinc/11/80/99/343118099.db2.gz FRRCFKLOPJSLMF-MRVPVSSYSA-N 1 0 135.232 0.104 40 0 in-vitro ACABRO CCC/C=C/[C@@H](O)[C@@H]([NH3+])CO 34404890 343118168 /nfs/dbraw/zinc/11/81/68/343118168.db2.gz FIVWOMYSLFZPQF-ODAVYXMRSA-N 1 0 159.229 0.023 40 0 in-vitro ACABRO C[C@H]1C[C@@H](O)CC[N@@H+]1C 34411880 343118598 /nfs/dbraw/zinc/11/85/98/343118598.db2.gz MECORNNOSYQMOX-BQBZGAKWSA-N 1 0 129.203 0.461 40 0 ACABRO C[NH+](C)C[C@H]1COCCC1=O 34446499 343119350 /nfs/dbraw/zinc/11/93/50/343119350.db2.gz WORGLPABEQEWTL-ZETCQYMHSA-N 1 0 157.213 0.154 40 0 ACABRO CN(C)C(C)(C)[NH3+] 34465686 343119838 /nfs/dbraw/zinc/11/98/38/343119838.db2.gz ZJKFTPOETPLINY-UHFFFAOYSA-N 1 0 102.181 0.243 40 0 ACABRO CC[C@]1(C[NH3+])CC(C)=NO1 35655716 343135968 /nfs/dbraw/zinc/13/59/68/343135968.db2.gz JYZKMBXRBXYBSB-SSDOTTSWSA-N 1 0 142.202 0.890 40 0 ACABRO Cc1ccc(C(=[NH2+])NN)cc1 34518872 343120626 /nfs/dbraw/zinc/12/06/26/343120626.db2.gz YPYMUTJWVQVMPK-UHFFFAOYSA-N 1 0 149.197 0.784 40 0 ACABRO C[N@H+](CCO)Cc1ccco1 35716406 343136985 /nfs/dbraw/zinc/13/69/85/343136985.db2.gz IOZBNKPLJBTBQQ-UHFFFAOYSA-N 1 0 155.197 0.704 40 0 ACABRO CCC(=O)[C@H]1CCC[NH2+]1 34743466 343124491 /nfs/dbraw/zinc/12/44/91/343124491.db2.gz VZOCHZFQIYOLNB-ZCFIWIBFSA-N 1 0 127.187 0.718 40 0 ACABRO C[C@H]([NH3+])c1nc(-c2cnccn2)n[nH]1 34797557 343125242 /nfs/dbraw/zinc/12/52/42/343125242.db2.gz VPKKTCYNHHYISW-YFKPBYRVSA-N 1 0 190.210 0.281 40 0 ACABRO [NH3+][C@H]1C2C[C@@H]3C[C@H](C2)CC1(O)C3 35087331 343127395 /nfs/dbraw/zinc/12/73/95/343127395.db2.gz PRJMANGDYDEYMM-ZYXJHOAFSA-N 1 0 167.252 0.885 40 0 ACABRO CN(Cc1ccc(F)cc1)C(=O)C[NH3+] 35132952 343128440 /nfs/dbraw/zinc/12/84/40/343128440.db2.gz DLXQWPKLTLAADX-UHFFFAOYSA-N 1 0 196.225 0.743 40 0 ACABRO CN(Cc1ccsc1)C(=O)C[NH3+] 35126882 343128446 /nfs/dbraw/zinc/12/84/46/343128446.db2.gz KGNDSBSDJGSNOW-UHFFFAOYSA-N 1 0 184.264 0.665 40 0 ACABRO C[N@H+](CCO)Cc1ccncc1 35141305 343128866 /nfs/dbraw/zinc/12/88/66/343128866.db2.gz MOQJZPZRWNLSFK-UHFFFAOYSA-N 1 0 166.224 0.506 40 0 ACABRO CN(Cc1ccccc1F)C(=O)C[NH3+] 35206860 343129980 /nfs/dbraw/zinc/12/99/80/343129980.db2.gz IMUVAOPMIGFQFW-UHFFFAOYSA-N 1 0 196.225 0.743 40 0 ACABRO CC(C)[NH+]1CCN(CCCO)CC1 35247931 343130687 /nfs/dbraw/zinc/13/06/87/343130687.db2.gz RZUVZJCXTHNTJQ-UHFFFAOYSA-N 1 0 186.299 0.395 40 0 ACABRO CC(C)[C@@H]1CN(C)C(=O)C[NH2+]1 35270136 343130757 /nfs/dbraw/zinc/13/07/57/343130757.db2.gz ZSUXNBDTPTYTOJ-ZETCQYMHSA-N 1 0 156.229 0.073 40 0 ACABRO CC(C)[C@H]1CN(C)C(=O)C[NH2+]1 35270135 343130788 /nfs/dbraw/zinc/13/07/88/343130788.db2.gz ZSUXNBDTPTYTOJ-SSDOTTSWSA-N 1 0 156.229 0.073 40 0 ACABRO Cc1c[nH+]c(N)cc1N 35569811 343133008 /nfs/dbraw/zinc/13/30/08/343133008.db2.gz SNIFWJLTNYOASW-UHFFFAOYSA-N 1 0 123.159 0.554 40 0 ACABRO CN(C)[C@H]1COC[C@H]1[NH2+]C1CC1 35567167 343133059 /nfs/dbraw/zinc/13/30/59/343133059.db2.gz ZMBZXMCZIGNVHA-BDAKNGLRSA-N 1 0 170.256 0.067 40 0 ACABRO Cc1cc(N)[nH+]cc1O 35569773 343133276 /nfs/dbraw/zinc/13/32/76/343133276.db2.gz VELRMXJVDKFEAK-UHFFFAOYSA-N 1 0 124.143 0.678 40 0 ACABRO C[N@@H+]1C[C@@H]2CCC[C@H](C1)C2O 35567307 343133290 /nfs/dbraw/zinc/13/32/90/343133290.db2.gz GTSORJFWHKEXQH-JVHMLUBASA-N 1 0 155.241 0.709 40 0 ACABRO CN(C)[C@@H]1COC[C@@H]1[NH2+]C1CC1 35567162 343133375 /nfs/dbraw/zinc/13/33/75/343133375.db2.gz ZMBZXMCZIGNVHA-DTWKUNHWSA-N 1 0 170.256 0.067 40 0 ACABRO C[C@H](CO)[NH2+]Cc1ccncc1 35603590 343133946 /nfs/dbraw/zinc/13/39/46/343133946.db2.gz TVGRKOKDINTLRD-MRVPVSSYSA-N 1 0 166.224 0.552 40 0 ACABRO C[C@H](CO)[NH2+]Cc1ccccn1 35602518 343134274 /nfs/dbraw/zinc/13/42/74/343134274.db2.gz UNXXZZBCTYIRIR-MRVPVSSYSA-N 1 0 166.224 0.552 40 0 ACABRO C[C@H](CO)[NH2+]Cc1cccnc1 35603608 343134295 /nfs/dbraw/zinc/13/42/95/343134295.db2.gz PJEZDDRBZIDPCZ-MRVPVSSYSA-N 1 0 166.224 0.552 40 0 ACABRO CCC1=NO[C@](C)(C[NH3+])C1 35655715 343136033 /nfs/dbraw/zinc/13/60/33/343136033.db2.gz IMCTYIYROMTSJM-ZETCQYMHSA-N 1 0 142.202 0.890 40 0 ACABRO CC[C@@]1(C[NH3+])CC(C)=NO1 35655717 343136041 /nfs/dbraw/zinc/13/60/41/343136041.db2.gz JYZKMBXRBXYBSB-ZETCQYMHSA-N 1 0 142.202 0.890 40 0 ACABRO CCC1=NO[C@@](C)(C[NH3+])C1 35655714 343136048 /nfs/dbraw/zinc/13/60/48/343136048.db2.gz IMCTYIYROMTSJM-SSDOTTSWSA-N 1 0 142.202 0.890 40 0 ACABRO CCC1=NO[C@H](C[NH2+]C)C1 35655736 343136131 /nfs/dbraw/zinc/13/61/31/343136131.db2.gz ZMITXKSKRXRCSG-ZETCQYMHSA-N 1 0 142.202 0.761 40 0 ACABRO CC[C@H](C)[C@@H]([NH3+])CN 35676917 343136495 /nfs/dbraw/zinc/13/64/95/343136495.db2.gz RZPLEXWIJYXQKX-WDSKDSINSA-N 1 0 116.208 0.319 40 0 ACABRO Cc1ccc([C@@H](N)C[NH3+])cc1 35677077 343136612 /nfs/dbraw/zinc/13/66/12/343136612.db2.gz AQZSWECURAKYOG-VIFPVBQESA-N 1 0 150.225 0.954 40 0 ACABRO CC[C@H](C)[C@H]([NH3+])CN 35676915 343136743 /nfs/dbraw/zinc/13/67/43/343136743.db2.gz RZPLEXWIJYXQKX-NTSWFWBYSA-N 1 0 116.208 0.319 40 0 ACABRO Cc1ccc([C@H](N)C[NH3+])cc1 35677076 343136788 /nfs/dbraw/zinc/13/67/88/343136788.db2.gz AQZSWECURAKYOG-SECBINFHSA-N 1 0 150.225 0.954 40 0 ACABRO Cc1cccc([C@H](N)C[NH3+])c1 35677072 343136878 /nfs/dbraw/zinc/13/68/78/343136878.db2.gz KSGIWSUMFUGARX-SECBINFHSA-N 1 0 150.225 0.954 40 0 ACABRO C[C@H]([NH3+])C(=O)N[C@H](C)c1ccccn1 35694967 343136945 /nfs/dbraw/zinc/13/69/45/343136945.db2.gz QQBBHWHNZNXGDW-JGVFFNPUSA-N 1 0 193.250 0.606 40 0 ACABRO C[C@H]([NH3+])C(=O)N[C@@H](C)c1ccccn1 35694965 343136950 /nfs/dbraw/zinc/13/69/50/343136950.db2.gz QQBBHWHNZNXGDW-YUMQZZPRSA-N 1 0 193.250 0.606 40 0 ACABRO CN(CC[NH3+])Cc1ccco1 35700904 343137034 /nfs/dbraw/zinc/13/70/34/343137034.db2.gz QYYGAIAXGKYGDW-UHFFFAOYSA-N 1 0 154.213 0.670 40 0 ACABRO C[C@H]([NH3+])C(=O)N(C)Cc1ccco1 35702129 343137103 /nfs/dbraw/zinc/13/71/03/343137103.db2.gz SMCQOWVEQKCUQF-ZETCQYMHSA-N 1 0 182.223 0.585 40 0 ACABRO C[C@H](OCc1ccccc1)[C@@H]([NH3+])CO 35973419 343140082 /nfs/dbraw/zinc/14/00/82/343140082.db2.gz GFXVOWGFPSJLNW-ONGXEEELSA-N 1 0 195.262 0.911 40 0 ACABRO C[NH+](C)C1CCN(CCO)CC1 36192888 343141577 /nfs/dbraw/zinc/14/15/77/343141577.db2.gz CVOPSCCWHOQVFV-UHFFFAOYSA-N 1 0 172.272 0.005 40 0 ACABRO CCC(=O)NC1CC([NH3+])C1 36237042 343142013 /nfs/dbraw/zinc/14/20/13/343142013.db2.gz LMNHXOBHKZOQEJ-UHFFFAOYSA-N 1 0 142.202 0.002 40 0 ACABRO CCCCC(=O)N1CC[C@H]2C[NH2+]C[C@H]21 36236777 343142262 /nfs/dbraw/zinc/14/22/62/343142262.db2.gz YKWJIQVXUJPJTF-VHSXEESVSA-N 1 0 196.294 0.997 40 0 ACABRO CCc1c[nH]c(N)[nH+]1 36458493 343146092 /nfs/dbraw/zinc/14/60/92/343146092.db2.gz RFDQETHJZZCIIU-UHFFFAOYSA-N 1 0 111.148 0.554 40 0 ACABRO Cc1nc(CN2CCC([NH3+])CC2)no1 36754182 343148918 /nfs/dbraw/zinc/14/89/18/343148918.db2.gz YOOJDWVNNUMCSQ-UHFFFAOYSA-N 1 0 196.254 0.301 40 0 ACABRO CC[C@@H]([NH3+])c1ncon1 36762090 343149275 /nfs/dbraw/zinc/14/92/75/343149275.db2.gz ILLPSZNJSGSYCG-SCSAIBSYSA-N 1 0 127.147 0.479 40 0 ACABRO CC[C@H]([NH3+])c1ncon1 36762089 343149568 /nfs/dbraw/zinc/14/95/68/343149568.db2.gz ILLPSZNJSGSYCG-BYPYZUCNSA-N 1 0 127.147 0.479 40 0 ACABRO C[C@H]([NH3+])C(=O)N(C)Cc1ccncc1 36776821 343149803 /nfs/dbraw/zinc/14/98/03/343149803.db2.gz XEPXPNXUTNFBAY-QMMMGPOBSA-N 1 0 193.250 0.387 40 0 in-vitro ACABRO C[N@H+](CCO)Cc1ccccn1 36778490 343150000 /nfs/dbraw/zinc/15/00/00/343150000.db2.gz XCNAIYLRHXGKQM-UHFFFAOYSA-N 1 0 166.224 0.506 40 0 ACABRO C[C@H]([NH3+])C(=O)N(C)Cc1ccccn1 36778349 343150135 /nfs/dbraw/zinc/15/01/35/343150135.db2.gz RFXWWNKSCMBYCM-QMMMGPOBSA-N 1 0 193.250 0.387 40 0 ACABRO C[C@H]([NH3+])C(=O)N(C)Cc1cccnc1 36771592 343150169 /nfs/dbraw/zinc/15/01/69/343150169.db2.gz OPKKDFVVUPOQHU-QMMMGPOBSA-N 1 0 193.250 0.387 40 0 ACABRO CCC[NH2+]Cc1ccnn1C 36901022 343153755 /nfs/dbraw/zinc/15/37/55/343153755.db2.gz YJFFINGBGQTLLE-UHFFFAOYSA-N 1 0 153.229 0.920 40 0 ACABRO CN(C)CC[NH2+]Cc1ccnn1C 36901020 343153776 /nfs/dbraw/zinc/15/37/76/343153776.db2.gz UFLMFJYCHIDKMM-UHFFFAOYSA-N 1 0 182.271 0.071 40 0 ACABRO Cn1nccc1CNCCC[NH+](C)C 36901128 343153818 /nfs/dbraw/zinc/15/38/18/343153818.db2.gz PPSNPPPTCNHOAY-UHFFFAOYSA-N 1 0 196.298 0.461 40 0 ACABRO CCCC[NH2+]CCC(N)=O 36923064 343154413 /nfs/dbraw/zinc/15/44/13/343154413.db2.gz XQVFSQZADCUSDH-UHFFFAOYSA-N 1 0 144.218 0.252 40 0 ACABRO C[C@H]([NH3+])C(=O)Nc1ccc(O)cc1 37040505 343157963 /nfs/dbraw/zinc/15/79/63/343157963.db2.gz VKFBFGWCYFWFQT-LURJTMIESA-N 1 0 180.207 0.678 40 0 ACABRO CN(C[C@H]1CCC[NH2+]1)C1CC1 37081298 343158284 /nfs/dbraw/zinc/15/82/84/343158284.db2.gz CHCZBHBNZPBIAD-MRVPVSSYSA-N 1 0 154.257 0.833 40 0 ACABRO CN(C[C@@H]1CCC[NH2+]1)C1CC1 37081297 343158430 /nfs/dbraw/zinc/15/84/30/343158430.db2.gz CHCZBHBNZPBIAD-QMMMGPOBSA-N 1 0 154.257 0.833 40 0 ACABRO CN(CC[NH3+])Cc1ccccn1 37116428 343160404 /nfs/dbraw/zinc/16/04/04/343160404.db2.gz MVIFBKMWFCUKKM-UHFFFAOYSA-N 1 0 165.240 0.472 40 0 ACABRO C[N@H+](CCO)Cc1cccnc1 37117142 343160433 /nfs/dbraw/zinc/16/04/33/343160433.db2.gz AONUOBNHKYQJIO-UHFFFAOYSA-N 1 0 166.224 0.506 40 0 ACABRO CCC[NH2+][C@@H]1CCN(C)C1 37240264 343163778 /nfs/dbraw/zinc/16/37/78/343163778.db2.gz BQILSFYFLPZTCU-MRVPVSSYSA-N 1 0 142.246 0.690 40 0 ACABRO CC1CCN(C(=O)C[NH2+]C2CC2)CC1 37390174 343167645 /nfs/dbraw/zinc/16/76/45/343167645.db2.gz JFNNODVQQLYFIN-UHFFFAOYSA-N 1 0 196.294 0.997 40 0 ACABRO CCCCNC(=O)C[NH2+]C1CC1 37390176 343167739 /nfs/dbraw/zinc/16/77/39/343167739.db2.gz GAFXBGIESFDCCC-UHFFFAOYSA-N 1 0 170.256 0.655 40 0 ACABRO C[C@H]1CCCN(C(=O)C[NH2+]C2CC2)C1 37395019 343167817 /nfs/dbraw/zinc/16/78/17/343167817.db2.gz JWAHFKFNUBZZFG-VIFPVBQESA-N 1 0 196.294 0.997 40 0 ACABRO CN(CC[NH3+])CC(F)(F)F 37405010 343167842 /nfs/dbraw/zinc/16/78/42/343167842.db2.gz WAHLRBYXWZUOOP-UHFFFAOYSA-N 1 0 156.151 0.439 40 0 in-vitro ACABRO Cc1ccc([C@H]([NH3+])C(N)=O)cc1 37460204 343168612 /nfs/dbraw/zinc/16/86/12/343168612.db2.gz QMVANIBXJYTCBD-QMMMGPOBSA-N 1 0 164.208 0.480 40 0 ACABRO C[C@]([NH3+])(C(N)=O)c1ccccc1Cl 37460062 343168625 /nfs/dbraw/zinc/16/86/25/343168625.db2.gz GGLKXZUCELZHSZ-SECBINFHSA-N 1 0 198.653 0.999 40 0 ACABRO C[C@H]1CCC[C@@]([NH3+])(C(N)=O)C1 37460011 343168634 /nfs/dbraw/zinc/16/86/34/343168634.db2.gz SDIIMRDPIGEJIP-XPUUQOCRSA-N 1 0 156.229 0.379 40 0 ACABRO C[C@H]1CCC[C@]([NH3+])(C(N)=O)C1 37460009 343168703 /nfs/dbraw/zinc/16/87/03/343168703.db2.gz SDIIMRDPIGEJIP-POYBYMJQSA-N 1 0 156.229 0.379 40 0 ACABRO Cc1ccccc1[C@](C)([NH3+])C(N)=O 37460104 343168760 /nfs/dbraw/zinc/16/87/60/343168760.db2.gz NLVBHPDLCNJNAF-JTQLQIEISA-N 1 0 178.235 0.654 40 0 ACABRO CCc1ccc([C@H]([NH3+])C(N)=O)cc1 37460170 343168779 /nfs/dbraw/zinc/16/87/79/343168779.db2.gz XJIATPIEFQSPMZ-VIFPVBQESA-N 1 0 178.235 0.734 40 0 ACABRO CCc1ccc([C@@H]([NH3+])C(N)=O)cc1 37460171 343168798 /nfs/dbraw/zinc/16/87/98/343168798.db2.gz XJIATPIEFQSPMZ-SECBINFHSA-N 1 0 178.235 0.734 40 0 ACABRO CCCC[C@@H]([NH3+])C(=O)NCC 37480398 343170726 /nfs/dbraw/zinc/17/07/26/343170726.db2.gz GYTSNXDDKDIVEW-SSDOTTSWSA-N 1 0 158.245 0.640 40 0 ACABRO CCCNC(=O)CC[NH2+]C1CC1 37478013 343170787 /nfs/dbraw/zinc/17/07/87/343170787.db2.gz XAWXRYMFDGUYBE-UHFFFAOYSA-N 1 0 170.256 0.655 40 0 ACABRO C[NH2+]CCCC(=O)NC1CC1 37477477 343170932 /nfs/dbraw/zinc/17/09/32/343170932.db2.gz VXOOJRIYTVXLGL-UHFFFAOYSA-N 1 0 156.229 0.265 40 0 ACABRO CCCC[C@H]([NH3+])C(=O)NCC 37480397 343170984 /nfs/dbraw/zinc/17/09/84/343170984.db2.gz GYTSNXDDKDIVEW-ZETCQYMHSA-N 1 0 158.245 0.640 40 0 ACABRO CCCC[C@@H]([NH3+])C(=O)NC 37480394 343171003 /nfs/dbraw/zinc/17/10/03/343171003.db2.gz LIWNVVQJSOCDPV-ZCFIWIBFSA-N 1 0 144.218 0.250 40 0 ACABRO CC(C)NC(=O)CC[NH2+]C1CC1 37478029 343171044 /nfs/dbraw/zinc/17/10/44/343171044.db2.gz UHHQDEVROOLHSF-UHFFFAOYSA-N 1 0 170.256 0.653 40 0 ACABRO CCCC[C@@H]([NH3+])C(=O)NCCOC 37480381 343171048 /nfs/dbraw/zinc/17/10/48/343171048.db2.gz SRBUEYRTKBPCBJ-MRVPVSSYSA-N 1 0 188.271 0.267 40 0 ACABRO Cc1ccsc1CN(C)C(=O)C[NH3+] 37498072 343171843 /nfs/dbraw/zinc/17/18/43/343171843.db2.gz PTDFLPJHLNDWTJ-UHFFFAOYSA-N 1 0 198.291 0.974 40 0 ACABRO CN1CC[NH+]([C@@H]2CCCC[C@H]2O)CC1 37490557 343172134 /nfs/dbraw/zinc/17/21/34/343172134.db2.gz XNPIZFXPYIILPL-GHMZBOCLSA-N 1 0 198.310 0.537 40 0 ACABRO CN1CC[NH+]([C@H]2CCCC[C@@H]2O)CC1 37490556 343172156 /nfs/dbraw/zinc/17/21/56/343172156.db2.gz XNPIZFXPYIILPL-QWRGUYRKSA-N 1 0 198.310 0.537 40 0 ACABRO CN1CC[NH+]([C@H]2CCCC[C@H]2O)CC1 37490558 343172237 /nfs/dbraw/zinc/17/22/37/343172237.db2.gz XNPIZFXPYIILPL-WDEREUQCSA-N 1 0 198.310 0.537 40 0 ACABRO C[NH2+]C1CCC(NC(C)=O)CC1 37507288 343172309 /nfs/dbraw/zinc/17/23/09/343172309.db2.gz LWVNJCHQJBWIKU-UHFFFAOYSA-N 1 0 170.256 0.653 40 0 in-vitro ACABRO Cc1c[nH]c(CCC[NH3+])n1 37507266 343172355 /nfs/dbraw/zinc/17/23/55/343172355.db2.gz GJQMYAJNDMSOKE-UHFFFAOYSA-N 1 0 139.202 0.609 40 0 in-vitro ACABRO C[C@H](O)C[NH+]1CCSCC1 37693664 343175361 /nfs/dbraw/zinc/17/53/61/343175361.db2.gz HUJGFZBJVXQNFF-ZETCQYMHSA-N 1 0 161.270 0.416 40 0 in-vitro ACABRO C[C@H](O)C[N@@H+]1CCCN(C)CC1 37693786 343175392 /nfs/dbraw/zinc/17/53/92/343175392.db2.gz JYYZLOILTFDDRF-VIFPVBQESA-N 1 0 172.272 0.005 40 0 ACABRO Cc1ccc(CNCC[NH3+])o1 37712314 343176364 /nfs/dbraw/zinc/17/63/64/343176364.db2.gz AVEVEXXDWZAMCI-UHFFFAOYSA-N 1 0 154.213 0.636 40 0 ACABRO Cc1cc(Cl)nc(NN)[nH+]1 37737493 343177404 /nfs/dbraw/zinc/17/74/04/343177404.db2.gz IIYWGEDBWWDWFH-UHFFFAOYSA-N 1 0 158.592 0.724 40 0 ACABRO Cc1cccc(CN(C)C(=O)C[NH3+])c1 37807856 343178483 /nfs/dbraw/zinc/17/84/83/343178483.db2.gz ASLWSTJEJXATGA-UHFFFAOYSA-N 1 0 192.262 0.912 40 0 ACABRO CCC(CC)([NH2+]C1CC1)C(N)=O 37870350 343178873 /nfs/dbraw/zinc/17/88/73/343178873.db2.gz RELHUDSVUXSIPX-UHFFFAOYSA-N 1 0 170.256 0.783 40 0 ACABRO C[NH2+]C1(C(N)=O)CCCCCC1 37869781 343178912 /nfs/dbraw/zinc/17/89/12/343178912.db2.gz BXFNRMLJZMQCPG-UHFFFAOYSA-N 1 0 170.256 0.784 40 0 ACABRO Cc1cccc([C@H]([NH3+])C(N)=O)c1 37870600 343178914 /nfs/dbraw/zinc/17/89/14/343178914.db2.gz NBDYFZMEZYZBDY-QMMMGPOBSA-N 1 0 164.208 0.480 40 0 ACABRO CCc1ccc([C@@H]([NH2+]C)C(N)=O)cc1 37869868 343178996 /nfs/dbraw/zinc/17/89/96/343178996.db2.gz LKPHKZXYTOCEDH-SNVBAGLBSA-N 1 0 192.262 0.995 40 0 ACABRO CCc1ccc([C@H]([NH2+]C)C(N)=O)cc1 37869867 343179056 /nfs/dbraw/zinc/17/90/56/343179056.db2.gz LKPHKZXYTOCEDH-JTQLQIEISA-N 1 0 192.262 0.995 40 0 ACABRO CN(C)CC[NH2+]C[C@H]1CCCOC1 38045957 343183428 /nfs/dbraw/zinc/18/34/28/343183428.db2.gz RZASSNIUWLASCF-SNVBAGLBSA-N 1 0 186.299 0.564 40 0 ACABRO CN(C)CC[NH2+]C[C@@H]1CCCOC1 38045956 343183443 /nfs/dbraw/zinc/18/34/43/343183443.db2.gz RZASSNIUWLASCF-JTQLQIEISA-N 1 0 186.299 0.564 40 0 ACABRO CC[C@@](C)(CO)[NH2+]C 38120960 343184991 /nfs/dbraw/zinc/18/49/91/343184991.db2.gz FMNCPRRHOHJMAG-LURJTMIESA-N 1 0 117.192 0.367 40 0 ACABRO C[C@]([NH3+])(CO)c1ccncc1 38124598 343185158 /nfs/dbraw/zinc/18/51/58/343185158.db2.gz PBHLHMMVBMRXSG-QMMMGPOBSA-N 1 0 152.197 0.248 40 0 ACABRO C[NH2+]C1(CO)CCCCC1 38121156 343185282 /nfs/dbraw/zinc/18/52/82/343185282.db2.gz STFXLPCFNRGVQH-UHFFFAOYSA-N 1 0 143.230 0.901 40 0 in-vitro ACABRO CC1(CC[NH3+])OCCCO1 38265355 343186280 /nfs/dbraw/zinc/18/62/80/343186280.db2.gz XTNTZIOFZXYZAB-UHFFFAOYSA-N 1 0 145.202 0.488 40 0 in-vitro ACABRO CCC(=O)N1CC[NH2+][C@H](C)C1 38362958 343187964 /nfs/dbraw/zinc/18/79/64/343187964.db2.gz JZKIXISHGUQIMN-SSDOTTSWSA-N 1 0 156.229 0.217 40 0 ACABRO CC(C)[NH2+]C(C)(C)CN 38609886 343189615 /nfs/dbraw/zinc/18/96/15/343189615.db2.gz ULZVZRVDMKHKAL-UHFFFAOYSA-N 1 0 130.235 0.722 40 0 in-vitro ACABRO CCC(CC)[C@H]([NH3+])CN 38644115 343189731 /nfs/dbraw/zinc/18/97/31/343189731.db2.gz MFXNMXAUQXIAHJ-SSDOTTSWSA-N 1 0 130.235 0.709 40 0 ACABRO CCC(CC)[C@@H]([NH3+])CN 38644119 343189861 /nfs/dbraw/zinc/18/98/61/343189861.db2.gz MFXNMXAUQXIAHJ-ZETCQYMHSA-N 1 0 130.235 0.709 40 0 ACABRO CC(C)([NH3+])Cc1c[nH]cn1 38809898 343190530 /nfs/dbraw/zinc/19/05/30/343190530.db2.gz JTZKUGOOSKYHBX-UHFFFAOYSA-N 1 0 139.202 0.690 40 0 ACABRO C[NH2+]CCNCc1ccccn1 38860896 343191559 /nfs/dbraw/zinc/19/15/59/343191559.db2.gz ZGELEKWHABCERO-UHFFFAOYSA-N 1 0 165.240 0.391 40 0 ACABRO Cc1cc(C[NH3+])cnc1N 39051042 343193637 /nfs/dbraw/zinc/19/36/37/343193637.db2.gz PNCVDUNITYPRNG-UHFFFAOYSA-N 1 0 137.186 0.431 40 0 ACABRO Cc1cncnc1C[NH3+] 39052885 343194457 /nfs/dbraw/zinc/19/44/57/343194457.db2.gz PAVXCLUNTMWIJV-UHFFFAOYSA-N 1 0 123.159 0.244 40 0 in-vitro ACABRO CNC(=O)[C@H]1CCC[N@H+](C)C1 39065045 343195958 /nfs/dbraw/zinc/19/59/58/343195958.db2.gz RSKNMFIKJMDLHO-ZETCQYMHSA-N 1 0 156.229 0.074 40 0 ACABRO C[NH+](C)C[C@H]1CCC(=O)O1 39079066 343196562 /nfs/dbraw/zinc/19/65/62/343196562.db2.gz FIALIDNIKYJWRU-ZCFIWIBFSA-N 1 0 143.186 0.254 40 0 ACABRO CC(C)N1C[C@H]2C[C@@H]1C[NH2+]2 39078696 343196676 /nfs/dbraw/zinc/19/66/76/343196676.db2.gz FUMTXFNRSOTREL-HTQZYQBOSA-N 1 0 140.230 0.441 40 0 ACABRO CC(C)[C@@H]1C[N@H+](C)CC[C@@H]1[NH3+] 39080894 343196758 /nfs/dbraw/zinc/19/67/58/343196758.db2.gz BOHPLKIHDKSUEO-IUCAKERBSA-N 1 0 156.273 0.921 40 0 ACABRO CC(C)[C@H]1C[N@H+](C)CC[C@@H]1[NH3+] 39080896 343196784 /nfs/dbraw/zinc/19/67/84/343196784.db2.gz BOHPLKIHDKSUEO-BDAKNGLRSA-N 1 0 156.273 0.921 40 0 ACABRO CCC(=O)N1CC[NH2+]C[C@H]1C 39113557 343199957 /nfs/dbraw/zinc/19/99/57/343199957.db2.gz NVHDXJUEWXIXSH-SSDOTTSWSA-N 1 0 156.229 0.217 40 0 ACABRO CCC(=O)N1CC[NH2+]C[C@@H]1C 39113556 343200060 /nfs/dbraw/zinc/20/00/60/343200060.db2.gz NVHDXJUEWXIXSH-ZETCQYMHSA-N 1 0 156.229 0.217 40 0 ACABRO CC[C@H]1CC[C@@H](C(=O)OC)[NH2+]1 39115662 343201471 /nfs/dbraw/zinc/20/14/71/343201471.db2.gz JEUBHRNABRBLNZ-BQBZGAKWSA-N 1 0 157.213 0.690 40 0 ACABRO Cc1c[nH]c([C@H]2COCCN2)n1 39132676 343202857 /nfs/dbraw/zinc/20/28/57/343202857.db2.gz FDVULODKUUAYRY-SSDOTTSWSA-N 1 0 167.212 0.379 40 0 ACABRO Cc1ccc([C@@H](O)C(N)=[NH2+])cc1 39135072 343204168 /nfs/dbraw/zinc/20/41/68/343204168.db2.gz VPSRRMUHLFPMDH-MRVPVSSYSA-N 1 0 164.208 0.964 40 0 ACABRO CC1([NH3+])COC(C)(C)OC1 39168086 343205275 /nfs/dbraw/zinc/20/52/75/343205275.db2.gz HGTTYFKDCTYIIZ-UHFFFAOYSA-N 1 0 145.202 0.487 40 0 ACABRO CO[C@H](C)C[NH+](C)C 39212592 343206420 /nfs/dbraw/zinc/20/64/20/343206420.db2.gz ZIRGTVGIHYFMDZ-ZCFIWIBFSA-N 1 0 117.192 0.583 40 0 ACABRO C[C@H](O)COC1CC[NH2+]CC1 39395209 343211951 /nfs/dbraw/zinc/21/19/51/343211951.db2.gz KPRSMNXEKIFCMX-ZETCQYMHSA-N 1 0 159.229 0.136 40 0 ACABRO CCc1nc(Cl)cc(NN)[nH+]1 39640846 343213171 /nfs/dbraw/zinc/21/31/71/343213171.db2.gz LTKXMNPKFGLLPZ-UHFFFAOYSA-N 1 0 172.619 0.978 40 0 ACABRO CC1(C)O[C@H]2C=C[C@H]([NH3+])[C@H]2O1 39633939 343213330 /nfs/dbraw/zinc/21/33/30/343213330.db2.gz BGNBJFIGIYMQPT-LYFYHCNISA-N 1 0 155.197 0.404 40 0 ACABRO CCC[NH2+]CCNC 39712237 343214055 /nfs/dbraw/zinc/21/40/55/343214055.db2.gz CHKWHTPECBLEBR-UHFFFAOYSA-N 1 0 116.208 0.205 40 0 ACABRO CCC(CC)[C@H]([NH2+]C)C(N)=O 41049745 343227417 /nfs/dbraw/zinc/22/74/17/343227417.db2.gz QXRILFOWTBXGNI-ZETCQYMHSA-N 1 0 158.245 0.496 40 0 ACABRO C[C@H](NC(=O)C[NH3+])c1ccc(F)cc1 40414587 343217728 /nfs/dbraw/zinc/21/77/28/343217728.db2.gz ASEVACYAZCTXDD-ZETCQYMHSA-N 1 0 196.225 0.962 40 0 in-vitro ACABRO C[NH2+]CC(=O)NCCCOC(C)C 40420153 343217738 /nfs/dbraw/zinc/21/77/38/343217738.db2.gz ASCVNKNHYQETER-UHFFFAOYSA-N 1 0 188.271 0.137 40 0 ACABRO Cc1nc2c(o1)C[NH2+]CC2 40434632 343218062 /nfs/dbraw/zinc/21/80/62/343218062.db2.gz CPHRKSFJZPVYRA-UHFFFAOYSA-N 1 0 138.170 0.629 40 0 ACABRO C[C@H]([NH3+])c1cnc(N)nc1 40448481 343218485 /nfs/dbraw/zinc/21/84/85/343218485.db2.gz PLXIMYFDIOUMRY-BYPYZUCNSA-N 1 0 138.174 0.079 40 0 ACABRO Cc1cc(N)c(N)c[nH+]1 40448828 343218787 /nfs/dbraw/zinc/21/87/87/343218787.db2.gz OGCOZWIGCBYCDQ-UHFFFAOYSA-N 1 0 123.159 0.554 40 0 ACABRO CCc1cc(N)c(N)c[nH+]1 40448559 343218853 /nfs/dbraw/zinc/21/88/53/343218853.db2.gz VZPIFMDIJPGSCZ-UHFFFAOYSA-N 1 0 137.186 0.808 40 0 ACABRO Cc1cccnc1NC(=O)[C@H](C)[NH3+] 40456484 343219038 /nfs/dbraw/zinc/21/90/38/343219038.db2.gz ROCCVOGJWLBQOP-ZETCQYMHSA-N 1 0 179.223 0.676 40 0 ACABRO Cc1nc([C@@H]([NH3+])C2CC2)no1 41093086 343230731 /nfs/dbraw/zinc/23/07/31/343230731.db2.gz RIFYEIXZARBSNK-LURJTMIESA-N 1 0 153.185 0.788 40 0 ACABRO CC(C)n1nccc1NC(=O)[C@H](C)[NH3+] 40456438 343219092 /nfs/dbraw/zinc/21/90/92/343219092.db2.gz CLZQKCQYFBLECB-ZETCQYMHSA-N 1 0 196.254 0.750 40 0 ACABRO Cc1ccnc(NC(=O)[C@H](C)[NH3+])c1 40456490 343219179 /nfs/dbraw/zinc/21/91/79/343219179.db2.gz VVZWQOWICAWLLB-ZETCQYMHSA-N 1 0 179.223 0.676 40 0 ACABRO Cc1cc(NC(=O)[C@H](C)[NH3+])on1 40456428 343219254 /nfs/dbraw/zinc/21/92/54/343219254.db2.gz YGEFLBHSAYVNAA-YFKPBYRVSA-N 1 0 169.184 0.269 40 0 ACABRO Cc1cc(NC(=O)[C@H](C)[NH3+])n(C)n1 40456467 343219305 /nfs/dbraw/zinc/21/93/05/343219305.db2.gz ONEAEHRAJPTGEE-LURJTMIESA-N 1 0 182.227 0.014 40 0 ACABRO Cc1ccc(NC(=O)[C@H](C)[NH3+])nc1 40456483 343219356 /nfs/dbraw/zinc/21/93/56/343219356.db2.gz FJPHHTAXONNJMM-ZETCQYMHSA-N 1 0 179.223 0.676 40 0 ACABRO CNC(=O)c1ccccc1C[NH3+] 40539256 343220028 /nfs/dbraw/zinc/22/00/28/343220028.db2.gz BDUJNJBHUSLKSE-UHFFFAOYSA-N 1 0 164.208 0.505 40 0 ACABRO Cc1ncncc1[C@H](C)[NH3+] 40542619 343220109 /nfs/dbraw/zinc/22/01/09/343220109.db2.gz PDRFTFDMIONXGA-YFKPBYRVSA-N 1 0 137.186 0.805 40 0 ACABRO C[C@H]1CC[C@@H]([NH3+])CN1C 40740161 343222633 /nfs/dbraw/zinc/22/26/33/343222633.db2.gz LTXJSFOJLSNNLC-NKWVEPMBSA-N 1 0 128.219 0.428 40 0 ACABRO C[C@H]1CC[C@H]([NH3+])CN1C 40740157 343222835 /nfs/dbraw/zinc/22/28/35/343222835.db2.gz LTXJSFOJLSNNLC-BQBZGAKWSA-N 1 0 128.219 0.428 40 0 ACABRO CC[C@H](C)[C@H]([NH2+]C)C(N)=O 41042058 343226338 /nfs/dbraw/zinc/22/63/38/343226338.db2.gz CAAAQGIZHMERNZ-WDSKDSINSA-N 1 0 144.218 0.106 40 0 ACABRO Cc1ccc(NC2CC[NH2+]CC2)nn1 41045209 343226826 /nfs/dbraw/zinc/22/68/26/343226826.db2.gz GJSBNZHMZSLPFT-UHFFFAOYSA-N 1 0 192.266 0.949 40 0 in-vitro ACABRO CCC(CC)[C@H]([NH3+])CO 41049969 343227472 /nfs/dbraw/zinc/22/74/72/343227472.db2.gz MECYGYIMGAWTEK-SSDOTTSWSA-N 1 0 131.219 0.742 40 0 ACABRO CCC(CC)[C@@H]([NH2+]C)C(N)=O 41049746 343227539 /nfs/dbraw/zinc/22/75/39/343227539.db2.gz QXRILFOWTBXGNI-SSDOTTSWSA-N 1 0 158.245 0.496 40 0 ACABRO CC(C)[C@@H]([NH3+])c1nc(N)n[nH]1 41050691 343227599 /nfs/dbraw/zinc/22/75/99/343227599.db2.gz ACUVJUWWWQXPQS-SCSAIBSYSA-N 1 0 155.205 0.043 40 0 ACABRO CC[C@H](C)[C@H](CO)[NH2+]C 41050575 343227627 /nfs/dbraw/zinc/22/76/27/343227627.db2.gz HMABCSLFCWFJQF-BQBZGAKWSA-N 1 0 131.219 0.613 40 0 ACABRO CCC(CC)[C@@H]([NH3+])CO 41049970 343227637 /nfs/dbraw/zinc/22/76/37/343227637.db2.gz MECYGYIMGAWTEK-ZETCQYMHSA-N 1 0 131.219 0.742 40 0 ACABRO CC(C)[C@H]([NH3+])c1nc(N)n[nH]1 41050690 343227664 /nfs/dbraw/zinc/22/76/64/343227664.db2.gz ACUVJUWWWQXPQS-BYPYZUCNSA-N 1 0 155.205 0.043 40 0 ACABRO C[C@H]([NH3+])c1nnc(C2CC2)[nH]1 41058767 343229403 /nfs/dbraw/zinc/22/94/03/343229403.db2.gz CEEZDHSCJXRQBH-BYPYZUCNSA-N 1 0 152.201 0.702 40 0 ACABRO CCc1ncc(C[NH3+])o1 41166831 343230547 /nfs/dbraw/zinc/23/05/47/343230547.db2.gz ATAIERPZDPHGTC-UHFFFAOYSA-N 1 0 126.159 0.696 40 0 in-vitro ACABRO Cc1nc([C@H]([NH3+])C2CC2)no1 41093085 343230560 /nfs/dbraw/zinc/23/05/60/343230560.db2.gz RIFYEIXZARBSNK-ZCFIWIBFSA-N 1 0 153.185 0.788 40 0 ACABRO CCC[N@@H+]1CCNC[C@@H]1C 41166988 343230709 /nfs/dbraw/zinc/23/07/09/343230709.db2.gz NNBDADVCGIOLES-QMMMGPOBSA-N 1 0 142.246 0.690 40 0 ACABRO CCC[N@@H+]1CCNC[C@H]1C 41166990 343230719 /nfs/dbraw/zinc/23/07/19/343230719.db2.gz NNBDADVCGIOLES-MRVPVSSYSA-N 1 0 142.246 0.690 40 0 ACABRO Cc1cccc(C[C@H](O)C[NH3+])c1 41167966 343231118 /nfs/dbraw/zinc/23/11/18/343231118.db2.gz NUNOKUFDBLCUJE-JTQLQIEISA-N 1 0 165.236 0.857 40 0 ACABRO Cc1cccc(C[C@@H](O)C[NH3+])c1 41167967 343231190 /nfs/dbraw/zinc/23/11/90/343231190.db2.gz NUNOKUFDBLCUJE-SNVBAGLBSA-N 1 0 165.236 0.857 40 0 ACABRO Cc1ccc2c(c1)[C@H](C[NH3+])C(=O)N2 41199529 343231473 /nfs/dbraw/zinc/23/14/73/343231473.db2.gz BAIXLGOUQKRRMN-QMMMGPOBSA-N 1 0 176.219 0.989 40 0 ACABRO C[C@H]1C[NH2+]CCN1C[C@@H]1CCCO1 41202755 343231704 /nfs/dbraw/zinc/23/17/04/343231704.db2.gz OLZONJQAOBYZMB-UWVGGRQHSA-N 1 0 184.283 0.459 40 0 ACABRO C[NH+](C)CCn1cccn1 41367050 343234436 /nfs/dbraw/zinc/23/44/36/343234436.db2.gz GMVLAELEGIMFHS-UHFFFAOYSA-N 1 0 139.202 0.445 40 0 ACABRO Cc1nnc([C@@H]2CCCC[NH2+]2)n1C 42013828 343236333 /nfs/dbraw/zinc/23/63/33/343236333.db2.gz PVEHGFZDNJTPGV-QMMMGPOBSA-N 1 0 180.255 0.938 40 0 ACABRO Cc1nnc([C@H]2CCCC[NH2+]2)n1C 42013829 343236489 /nfs/dbraw/zinc/23/64/89/343236489.db2.gz PVEHGFZDNJTPGV-MRVPVSSYSA-N 1 0 180.255 0.938 40 0 ACABRO CC(C)n1nccc1NC(=O)[C@@H](C)[NH3+] 42205377 343237956 /nfs/dbraw/zinc/23/79/56/343237956.db2.gz CLZQKCQYFBLECB-SSDOTTSWSA-N 1 0 196.254 0.750 40 0 ACABRO Cc1ccnc(NC(=O)[C@@H](C)[NH3+])c1 42227834 343238310 /nfs/dbraw/zinc/23/83/10/343238310.db2.gz VVZWQOWICAWLLB-SSDOTTSWSA-N 1 0 179.223 0.676 40 0 ACABRO Cc1cc(NC(=O)[C@@H](C)[NH3+])on1 42229713 343238557 /nfs/dbraw/zinc/23/85/57/343238557.db2.gz YGEFLBHSAYVNAA-RXMQYKEDSA-N 1 0 169.184 0.269 40 0 ACABRO C[NH2+]CCOC(C)C 42222117 343238562 /nfs/dbraw/zinc/23/85/62/343238562.db2.gz RSOOVQCAMBUOOD-UHFFFAOYSA-N 1 0 117.192 0.631 40 0 in-vitro ACABRO Cc1cccnc1NC(=O)C[NH3+] 42238510 343238765 /nfs/dbraw/zinc/23/87/65/343238765.db2.gz FYFSDLYNBTWQMZ-UHFFFAOYSA-N 1 0 165.196 0.287 40 0 ACABRO Cc1ccc(NC(=O)[C@@H](C)[NH3+])nc1 42238509 343239142 /nfs/dbraw/zinc/23/91/42/343239142.db2.gz FJPHHTAXONNJMM-SSDOTTSWSA-N 1 0 179.223 0.676 40 0 ACABRO Cc1ccnc(NC(=O)C[NH3+])c1 42238753 343238904 /nfs/dbraw/zinc/23/89/04/343238904.db2.gz DENQVCTUTJCLLD-UHFFFAOYSA-N 1 0 165.196 0.287 40 0 ACABRO Cc1ccc(NC(=O)C[NH3+])nc1 42238508 343239068 /nfs/dbraw/zinc/23/90/68/343239068.db2.gz GPBJFHZCEGXXBS-UHFFFAOYSA-N 1 0 165.196 0.287 40 0 ACABRO CCC(CC)[C@@H]([NH3+])C(N)=O 42373552 343241074 /nfs/dbraw/zinc/24/10/74/343241074.db2.gz CLAXIFCMUUAOFR-ZCFIWIBFSA-N 1 0 144.218 0.235 40 0 ACABRO CCCCN(CC[NH3+])CCO 42492025 343244298 /nfs/dbraw/zinc/24/42/98/343244298.db2.gz FQZKTDCHMFDTDC-UHFFFAOYSA-N 1 0 160.261 0.040 40 0 ACABRO CC(C)[NH2+][C@@H]1CCN(C)C1 42544412 343245385 /nfs/dbraw/zinc/24/53/85/343245385.db2.gz MZLMGWQXOIZRMW-MRVPVSSYSA-N 1 0 142.246 0.689 40 0 ACABRO CN1CC[C@H]([NH2+]Cc2cccnc2)C1 42543937 343245395 /nfs/dbraw/zinc/24/53/95/343245395.db2.gz IQNOHLKERTUKRR-NSHDSACASA-N 1 0 191.278 0.875 40 0 ACABRO CN1CC[C@@H]([NH2+]Cc2ccncc2)C1 42543961 343245404 /nfs/dbraw/zinc/24/54/04/343245404.db2.gz SHTDITTYPCOELE-LLVKDONJSA-N 1 0 191.278 0.875 40 0 ACABRO CN1CC[C@H]([NH2+]Cc2ccncc2)C1 42543959 343245496 /nfs/dbraw/zinc/24/54/96/343245496.db2.gz SHTDITTYPCOELE-NSHDSACASA-N 1 0 191.278 0.875 40 0 ACABRO CN1CC[C@H]([NH2+]C2CCOCC2)C1 42545483 343245583 /nfs/dbraw/zinc/24/55/83/343245583.db2.gz HOPHZIOKGSGCAC-JTQLQIEISA-N 1 0 184.283 0.459 40 0 ACABRO CN1CC[C@H]([NH2+][C@@H]2CCSC2)C1 42543901 343245611 /nfs/dbraw/zinc/24/56/11/343245611.db2.gz LBIXELSFLKJYNG-DTWKUNHWSA-N 1 0 186.324 0.786 40 0 ACABRO CN1CC[C@H]([NH2+]CC2CC2)C1 42545563 343246071 /nfs/dbraw/zinc/24/60/71/343246071.db2.gz SRINUJTZBNYZOQ-VIFPVBQESA-N 1 0 154.257 0.690 40 0 ACABRO CN1CC[C@@H]([NH2+]CC2CC2)C1 42545565 343246095 /nfs/dbraw/zinc/24/60/95/343246095.db2.gz SRINUJTZBNYZOQ-SECBINFHSA-N 1 0 154.257 0.690 40 0 ACABRO C[N@@H+]1CC[C@H](NCc2csnn2)C1 42545579 343246270 /nfs/dbraw/zinc/24/62/70/343246270.db2.gz HHGSMYQPGCDRRE-ZETCQYMHSA-N 1 0 198.295 0.332 40 0 ACABRO C[N@@H+]1CC[C@@H](NCc2csnn2)C1 42545581 343246397 /nfs/dbraw/zinc/24/63/97/343246397.db2.gz HHGSMYQPGCDRRE-SSDOTTSWSA-N 1 0 198.295 0.332 40 0 ACABRO CN1CC[C@@H]([NH2+]C2CCOCC2)C1 42545485 343246528 /nfs/dbraw/zinc/24/65/28/343246528.db2.gz HOPHZIOKGSGCAC-SNVBAGLBSA-N 1 0 184.283 0.459 40 0 ACABRO Cc1cc(C[NH3+])c(=O)[nH]c1C 43404665 343252244 /nfs/dbraw/zinc/25/22/44/343252244.db2.gz YJEXCKPSTCZVJG-UHFFFAOYSA-N 1 0 152.197 0.450 40 0 ACABRO CC(C)c1ccc(C[NH3+])c(=O)[nH]1 43404330 343252284 /nfs/dbraw/zinc/25/22/84/343252284.db2.gz VRISOZSNRQYQDS-UHFFFAOYSA-N 1 0 166.224 0.957 40 0 ACABRO C[C@H](C[NH3+])Sc1nncn1C 43514686 343253074 /nfs/dbraw/zinc/25/30/74/343253074.db2.gz BGASJUGUWHHFGR-RXMQYKEDSA-N 1 0 172.257 0.254 40 0 ACABRO C[C@H](C[NH3+])Sc1nccn1C 43514620 343253285 /nfs/dbraw/zinc/25/32/85/343253285.db2.gz XSXOPMXLLRCXNA-ZCFIWIBFSA-N 1 0 171.269 0.859 40 0 ACABRO Cc1cn(C)[n+](C)c1 43681891 343258832 /nfs/dbraw/zinc/25/88/32/343258832.db2.gz LUVWFPSHRWDXOS-UHFFFAOYSA-N 1 0 111.168 0.158 40 0 ACABRO C[N@H+](CC1CC1)C[C@H]1CNCCO1 43802383 343259140 /nfs/dbraw/zinc/25/91/40/343259140.db2.gz YCMRZNXXWZTYMS-SNVBAGLBSA-N 1 0 184.283 0.317 40 0 ACABRO C[N@H+](CC1CC1)C[C@@H]1CNCCO1 43802380 343259291 /nfs/dbraw/zinc/25/92/91/343259291.db2.gz YCMRZNXXWZTYMS-JTQLQIEISA-N 1 0 184.283 0.317 40 0 ACABRO OC[C@@]12CCCC[C@H]1C[NH2+]C2 44076397 343260306 /nfs/dbraw/zinc/26/03/06/343260306.db2.gz HKTBIXJIDRLJOD-IUCAKERBSA-N 1 0 155.241 0.759 40 0 ACABRO CC[C@H]([NH3+])C[C@H](O)CC 44139016 343261412 /nfs/dbraw/zinc/26/14/12/343261412.db2.gz JWDWCHZBTPOBRT-NKWVEPMBSA-N 1 0 131.219 0.885 40 0 ACABRO Cc1nc(C)c([C@@H]([NH3+])CC(N)=O)s1 44255735 343262666 /nfs/dbraw/zinc/26/26/66/343262666.db2.gz GSINSDUSKUQPOL-LURJTMIESA-N 1 0 199.279 0.635 40 0 ACABRO Cc1nc(C)c([C@H]([NH3+])CC(N)=O)s1 44255732 343262888 /nfs/dbraw/zinc/26/28/88/343262888.db2.gz GSINSDUSKUQPOL-ZCFIWIBFSA-N 1 0 199.279 0.635 40 0 ACABRO COc1ccc([C@@H]([NH3+])CCO)cn1 44234406 343262891 /nfs/dbraw/zinc/26/28/91/343262891.db2.gz PEZVSSIZLRMXLU-QMMMGPOBSA-N 1 0 182.223 0.472 40 0 ACABRO Nc1ncccc1CCC[NH3+] 44280079 343263192 /nfs/dbraw/zinc/26/31/92/343263192.db2.gz VBPRNUGLCWKJQQ-UHFFFAOYSA-N 1 0 151.213 0.555 40 0 ACABRO Cc1cncc(CC[NH3+])c1 44373294 343264071 /nfs/dbraw/zinc/26/40/71/343264071.db2.gz UQUMRBZCKOHHLI-UHFFFAOYSA-N 1 0 136.198 0.891 40 0 ACABRO CC[C@H]([NH3+])CC(C)=O 44399640 343265060 /nfs/dbraw/zinc/26/50/60/343265060.db2.gz ILEFQUBFUCVUHM-LURJTMIESA-N 1 0 115.176 0.703 40 0 ACABRO CN1CC[C@H]([NH2+]C2CCC2)C1 44481919 343266568 /nfs/dbraw/zinc/26/65/68/343266568.db2.gz OZIFWLFNNIMRPB-VIFPVBQESA-N 1 0 154.257 0.833 40 0 ACABRO CN(C)C(=O)C[NH2+]C1CCC1 44480613 343266690 /nfs/dbraw/zinc/26/66/90/343266690.db2.gz PJANNYASDIVGBF-UHFFFAOYSA-N 1 0 156.229 0.217 40 0 ACABRO CN1CC[C@@H]([NH2+]C2CCC2)C1 44481920 343266742 /nfs/dbraw/zinc/26/67/42/343266742.db2.gz OZIFWLFNNIMRPB-SECBINFHSA-N 1 0 154.257 0.833 40 0 ACABRO C[C@H](CO)[NH2+]C1CCC1 44480651 343266820 /nfs/dbraw/zinc/26/68/20/343266820.db2.gz KAQXOMBRXYAQAB-ZCFIWIBFSA-N 1 0 129.203 0.509 40 0 ACABRO C[C@H]([NH2+]C[C@@H](C)O)c1cnn(C)c1 44495899 343266930 /nfs/dbraw/zinc/26/69/30/343266930.db2.gz GJKGLYZHOYTOTJ-SFYZADRCSA-N 1 0 183.255 0.452 40 0 ACABRO CC[C@H](CO)[NH2+][C@H](C)c1cnn(C)c1 44495512 343266972 /nfs/dbraw/zinc/26/69/72/343266972.db2.gz DQHGIDOQIUDFKI-PSASIEDQSA-N 1 0 197.282 0.842 40 0 ACABRO C[C@H](O)C[NH2+][C@H](C)c1cnn(C)c1 44495900 343267013 /nfs/dbraw/zinc/26/70/13/343267013.db2.gz GJKGLYZHOYTOTJ-JGVFFNPUSA-N 1 0 183.255 0.452 40 0 ACABRO C[C@H]([NH2+][C@H](C)CO)c1cnn(C)c1 44495908 343267258 /nfs/dbraw/zinc/26/72/58/343267258.db2.gz DKEIVWAOVKKGNS-SFYZADRCSA-N 1 0 183.255 0.452 40 0 ACABRO CC[C@H](C)[C@H]([NH3+])C(N)=S 44670713 343267475 /nfs/dbraw/zinc/26/74/75/343267475.db2.gz DFUMDMTWBBZRCM-WHFBIAKZSA-N 1 0 146.259 0.646 40 0 ACABRO C[N@@H+]1[C@H]2CC[C@@H]1CC(CO)C2 45331741 343271899 /nfs/dbraw/zinc/27/18/99/343271899.db2.gz BIGDJAVQKHVADY-CBLAIPOGSA-N 1 0 155.241 0.852 40 0 ACABRO CCC[NH2+]C1COC1 45328862 343272072 /nfs/dbraw/zinc/27/20/72/343272072.db2.gz REKFYMHLHARZBH-UHFFFAOYSA-N 1 0 115.176 0.385 40 0 ACABRO C[C@H]([NH3+])c1nc2cc[nH]cc-2n1 45820792 343272462 /nfs/dbraw/zinc/27/24/62/343272462.db2.gz LELHMZWBGIPGMK-YFKPBYRVSA-N 1 0 162.196 0.978 40 0 ACABRO CC(C)[C@]1(C)[NH2+]CCNC1=O 45951755 343272757 /nfs/dbraw/zinc/27/27/57/343272757.db2.gz GZTPVWYPLLMHET-QMMMGPOBSA-N 1 0 156.229 0.121 40 0 ACABRO CC(C)[C@@]1(C)[NH2+]CCNC1=O 45951752 343272904 /nfs/dbraw/zinc/27/29/04/343272904.db2.gz GZTPVWYPLLMHET-MRVPVSSYSA-N 1 0 156.229 0.121 40 0 ACABRO CC(C)[N@@H+]1C[C@@H]2C[C@H](C1)C2=O 47845158 343273215 /nfs/dbraw/zinc/27/32/15/343273215.db2.gz MGVNVHMJKVNNPF-OCAPTIKFSA-N 1 0 153.225 0.916 40 0 ACABRO C[N@@H+]1CCc2[nH]c(=S)[nH]c(=O)c2C1 49474142 343275442 /nfs/dbraw/zinc/27/54/42/343275442.db2.gz WVDLXSUPURAILH-UHFFFAOYSA-N 1 0 197.263 0.833 40 0 ACABRO Cc1nc(NN)nc2c1C[N@H+](C)CC2 49474130 343275461 /nfs/dbraw/zinc/27/54/61/343275461.db2.gz PSRFABJJKDSQNB-UHFFFAOYSA-N 1 0 193.254 0.059 40 0 ACABRO CCn1cccc1C[NH3+] 49453083 343275551 /nfs/dbraw/zinc/27/55/51/343275551.db2.gz FFFHBHWCZONDKN-UHFFFAOYSA-N 1 0 124.187 0.967 40 0 ACABRO C[N@@H+]1CCc2nc(N)ncc2C1 49474152 343275636 /nfs/dbraw/zinc/27/56/36/343275636.db2.gz PIPQOCFCFJJFNQ-UHFFFAOYSA-N 1 0 164.212 0.047 40 0 in-vitro ACABRO Cc1[nH]nc2c1C[N@H+](C)CC2 49474123 343275676 /nfs/dbraw/zinc/27/56/76/343275676.db2.gz VMLMUXCABSCHDV-UHFFFAOYSA-N 1 0 151.213 0.706 40 0 ACABRO CCC[N@@H+]1CCc2nc(N)ncc2C1 49474154 343275689 /nfs/dbraw/zinc/27/56/89/343275689.db2.gz AMHKSOLIVJBBRT-UHFFFAOYSA-N 1 0 192.266 0.827 40 0 ACABRO Cc1nc2cccnc2n1CC[NH3+] 49454739 343275706 /nfs/dbraw/zinc/27/57/06/343275706.db2.gz NKYLTMMATLQFAI-UHFFFAOYSA-N 1 0 176.223 0.698 40 0 ACABRO CCC[N@@H+]1CCC(O)=C(C(=O)OC)C1 49779896 343276398 /nfs/dbraw/zinc/27/63/98/343276398.db2.gz MOKZNJSCONMFKB-MRVPVSSYSA-N 1 0 199.250 0.460 40 0 ACABRO CCC[N@@H+]1CCC(O)=C(C(=O)OC)C1 49779897 343276504 /nfs/dbraw/zinc/27/65/04/343276504.db2.gz MOKZNJSCONMFKB-QMMMGPOBSA-N 1 0 199.250 0.460 40 0 ACABRO CC(C)N1CC2(CC[NH2+]CC2)OC1=O 49811895 343277277 /nfs/dbraw/zinc/27/72/77/343277277.db2.gz PJFRHKUDSAFTRT-UHFFFAOYSA-N 1 0 198.266 0.969 40 0 ACABRO CCC[N@@H+]1CCC[C@H]1CO 50114104 343278157 /nfs/dbraw/zinc/27/81/57/343278157.db2.gz GDIQPZRESMPKNH-QMMMGPOBSA-N 1 0 143.230 0.853 40 0 in-vitro ACABRO CC(C)[N@@H+]1CCC[C@@H]1CO 50114107 343278400 /nfs/dbraw/zinc/27/84/00/343278400.db2.gz XJCUYISZYNEDKN-MRVPVSSYSA-N 1 0 143.230 0.852 40 0 ACABRO CC(C)[N@H+](CCO)Cc1cnccn1 50103857 343278449 /nfs/dbraw/zinc/27/84/49/343278449.db2.gz WPTSNUXEGUFLJD-UHFFFAOYSA-N 1 0 195.266 0.679 40 0 ACABRO CCC[N@@H+]1CCC[C@@H]1CO 50114102 343278490 /nfs/dbraw/zinc/27/84/90/343278490.db2.gz GDIQPZRESMPKNH-MRVPVSSYSA-N 1 0 143.230 0.853 40 0 in-vitro ACABRO CC(C)Cn1cc(C[NH3+])nn1 50224544 343279696 /nfs/dbraw/zinc/27/96/96/343279696.db2.gz FILZTPHUXVQZNZ-UHFFFAOYSA-N 1 0 154.217 0.393 40 0 ACABRO Cc1nccn1CCN1CC[C@@H]([NH3+])C1 50244023 343280013 /nfs/dbraw/zinc/28/00/13/343280013.db2.gz BWBQLWXCVLFEIU-SNVBAGLBSA-N 1 0 194.282 0.225 40 0 ACABRO Cc1cccc(N2CC[C@H]([NH3+])C2)n1 50244287 343280091 /nfs/dbraw/zinc/28/00/91/343280091.db2.gz OAHWQJLKZJPRQV-VIFPVBQESA-N 1 0 177.251 0.927 40 0 ACABRO Cc1cccc(N2CC[C@@H]([NH3+])C2)n1 50244288 343280143 /nfs/dbraw/zinc/28/01/43/343280143.db2.gz OAHWQJLKZJPRQV-SECBINFHSA-N 1 0 177.251 0.927 40 0 ACABRO CC[C@H](C)[C@@H](CN)[NH2+]C 50269973 343280492 /nfs/dbraw/zinc/28/04/92/343280492.db2.gz OWWSIPIIMBTABG-NKWVEPMBSA-N 1 0 130.235 0.579 40 0 ACABRO Cc1ccc(C[NH3+])c(N)n1 50423053 343282506 /nfs/dbraw/zinc/28/25/06/343282506.db2.gz OZWYCTYIRUNOKW-UHFFFAOYSA-N 1 0 137.186 0.431 40 0 ACABRO CC(C)c1cc(C[NH3+])[nH]n1 50478892 343283276 /nfs/dbraw/zinc/28/32/76/343283276.db2.gz MNZBVKNKMVMWQN-UHFFFAOYSA-N 1 0 139.202 0.992 40 0 ACABRO CCn1cc(CN2CC[C@@H]([NH3+])C2)cn1 50541313 343283942 /nfs/dbraw/zinc/28/39/42/343283942.db2.gz DUQUKRBMJMTETR-SNVBAGLBSA-N 1 0 194.282 0.436 40 0 ACABRO CCn1cc(C[NH2+]CCN(C)C)cn1 50539449 343284084 /nfs/dbraw/zinc/28/40/84/343284084.db2.gz UNGWAODXLCNWSO-UHFFFAOYSA-N 1 0 196.298 0.554 40 0 ACABRO CCn1cc(C[C@@H](C)[NH3+])cn1 50542503 343284266 /nfs/dbraw/zinc/28/42/66/343284266.db2.gz SXZIRCIBSMJILX-SSDOTTSWSA-N 1 0 153.229 0.793 40 0 ACABRO CN1CC[C@H]([NH2+]Cc2cccn2C)C1 50596190 343285243 /nfs/dbraw/zinc/28/52/43/343285243.db2.gz MDTPEVNDQVUWDB-JTQLQIEISA-N 1 0 193.294 0.819 40 0 ACABRO C[C@H](CO)[NH2+]Cc1cccn1C 50595177 343285340 /nfs/dbraw/zinc/28/53/40/343285340.db2.gz QYYFZPWKXCIFIX-MRVPVSSYSA-N 1 0 168.240 0.496 40 0 ACABRO CN1CC[C@@H]([NH2+]Cc2cccn2C)C1 50596188 343285348 /nfs/dbraw/zinc/28/53/48/343285348.db2.gz MDTPEVNDQVUWDB-SNVBAGLBSA-N 1 0 193.294 0.819 40 0 ACABRO C[C@H]1CC[N@H+](CCn2cc(N)cn2)C1 50614764 343285778 /nfs/dbraw/zinc/28/57/78/343285778.db2.gz NGBQGTXDFJFRQR-VIFPVBQESA-N 1 0 194.282 0.807 40 0 ACABRO Cc1cc(N)nc(N(C)C)[nH+]1 50845191 343286346 /nfs/dbraw/zinc/28/63/46/343286346.db2.gz HANVHICGJZMDJU-UHFFFAOYSA-N 1 0 152.201 0.433 40 0 ACABRO CN(C)C(=O)CC[C@H]1CCCC[NH2+]1 50940487 343287018 /nfs/dbraw/zinc/28/70/18/343287018.db2.gz KVKOYSHYEPZYEK-SECBINFHSA-N 1 0 184.283 0.997 40 0 ACABRO CN(C)C(=O)CC[C@@H]1CCCC[NH2+]1 50940484 343287108 /nfs/dbraw/zinc/28/71/08/343287108.db2.gz KVKOYSHYEPZYEK-VIFPVBQESA-N 1 0 184.283 0.997 40 0 ACABRO CC(C)NC(=O)c1ccc(NN)[nH+]c1 51095435 343288893 /nfs/dbraw/zinc/28/88/93/343288893.db2.gz XATZLBUQBUARSW-UHFFFAOYSA-N 1 0 194.238 0.505 40 0 ACABRO Cc1cc(NN)[nH+]c(N2CCCC2)n1 51152375 343288976 /nfs/dbraw/zinc/28/89/76/343288976.db2.gz MNPABLGWZGYZFC-UHFFFAOYSA-N 1 0 193.254 0.671 40 0 ACABRO [NH3+][C@H]1C[C@@H]1[C@H]1CCOC1 51691334 343291711 /nfs/dbraw/zinc/29/17/11/343291711.db2.gz MUNGNKIPLVDROV-XVMARJQXSA-N 1 0 127.187 0.370 40 0 ACABRO [NH3+][C@H]1C[C@H]1[C@H]1CCOC1 51691331 343291799 /nfs/dbraw/zinc/29/17/99/343291799.db2.gz MUNGNKIPLVDROV-ACZMJKKPSA-N 1 0 127.187 0.370 40 0 ACABRO CC(C)[C@H]1C[C@@H]1[NH3+] 51690492 343291937 /nfs/dbraw/zinc/29/19/37/343291937.db2.gz PAKOTDFUHRYXRU-RITPCOANSA-N 1 0 99.177 0.990 40 0 ACABRO CC(C)[C@H]1C[C@H]1[NH3+] 51690494 343291955 /nfs/dbraw/zinc/29/19/55/343291955.db2.gz PAKOTDFUHRYXRU-PHDIDXHHSA-N 1 0 99.177 0.990 40 0 ACABRO FC(F)(F)CO[C@@H]1CC[NH2+]C1 51782364 343293071 /nfs/dbraw/zinc/29/30/71/343293071.db2.gz DDONDEJNLINCKA-RXMQYKEDSA-N 1 0 169.146 0.927 40 0 ACABRO CC(C)N(C)[C@@H]1CC[NH2+]C1 51782970 343293104 /nfs/dbraw/zinc/29/31/04/343293104.db2.gz NSMOKJIWGMOVNM-MRVPVSSYSA-N 1 0 142.246 0.689 40 0 ACABRO FC(F)(F)CO[C@H]1CC[NH2+]C1 51782366 343293206 /nfs/dbraw/zinc/29/32/06/343293206.db2.gz DDONDEJNLINCKA-YFKPBYRVSA-N 1 0 169.146 0.927 40 0 ACABRO CC(C)N(C)[C@H]1CC[NH2+]C1 51782971 343293271 /nfs/dbraw/zinc/29/32/71/343293271.db2.gz NSMOKJIWGMOVNM-QMMMGPOBSA-N 1 0 142.246 0.689 40 0 ACABRO CCn1cc(CO[C@@H]2CC[NH2+]C2)cn1 51782683 343293329 /nfs/dbraw/zinc/29/33/29/343293329.db2.gz MNJYNSXTZKHBLJ-SNVBAGLBSA-N 1 0 195.266 0.782 40 0 in-vitro ACABRO CN(Cc1cnn(C)c1)[C@H]1CC[NH2+]C1 51783568 343293561 /nfs/dbraw/zinc/29/35/61/343293561.db2.gz IMUTUOLCUVNTMG-JTQLQIEISA-N 1 0 194.282 0.214 40 0 ACABRO CN(Cc1cnn(C)c1)[C@@H]1CC[NH2+]C1 51783566 343293694 /nfs/dbraw/zinc/29/36/94/343293694.db2.gz IMUTUOLCUVNTMG-SNVBAGLBSA-N 1 0 194.282 0.214 40 0 ACABRO Cc1cc(C)nc(O[C@@H]2CC[NH2+]C2)n1 51868050 343294597 /nfs/dbraw/zinc/29/45/97/343294597.db2.gz KBEIDAYCVWKLDA-SECBINFHSA-N 1 0 193.250 0.834 40 0 ACABRO Cc1ccc(OC[C@@H]2CC[NH2+]C2)nn1 51888811 343294895 /nfs/dbraw/zinc/29/48/95/343294895.db2.gz SHWUMTMJRYXIPW-SECBINFHSA-N 1 0 193.250 0.773 40 0 ACABRO CCC(=O)Nc1ccc(C[NH3+])cn1 51952640 343296665 /nfs/dbraw/zinc/29/66/65/343296665.db2.gz FIWLIWWKJUBVRO-UHFFFAOYSA-N 1 0 179.223 0.889 40 0 ACABRO Cc1cc(C)nc(N[C@@H]2CC[NH2+]C2)n1 52093776 343299933 /nfs/dbraw/zinc/29/99/33/343299933.db2.gz BLOSSWCGSUAACG-SECBINFHSA-N 1 0 192.266 0.867 40 0 ACABRO Cc1cc(C)nc(N[C@H]2CC[NH2+]C2)n1 52093777 343299935 /nfs/dbraw/zinc/29/99/35/343299935.db2.gz BLOSSWCGSUAACG-VIFPVBQESA-N 1 0 192.266 0.867 40 0 ACABRO C[C@H](O)C[NH2+]CC1CCOCC1 52172074 343301474 /nfs/dbraw/zinc/30/14/74/343301474.db2.gz IKDRJRRPXBJULT-QMMMGPOBSA-N 1 0 173.256 0.383 40 0 ACABRO C[C@H]1CN(c2nccs2)CC[NH2+]1 52783340 343307006 /nfs/dbraw/zinc/30/70/06/343307006.db2.gz SBBSBSJOPQYMFO-ZETCQYMHSA-N 1 0 183.280 0.941 40 0 ACABRO CC[C@H](CO)[NH2+][C@@H](C)COC 53172711 343313148 /nfs/dbraw/zinc/31/31/48/343313148.db2.gz PNXKGROUEKNKLB-JGVFFNPUSA-N 1 0 161.245 0.382 40 0 ACABRO CC[C@@H](CO)[NH2+][C@@H](C)COC 53172709 343313229 /nfs/dbraw/zinc/31/32/29/343313229.db2.gz PNXKGROUEKNKLB-YUMQZZPRSA-N 1 0 161.245 0.382 40 0 ACABRO CC[C@@H](CO)[NH2+][C@H](C)COC 53172713 343313258 /nfs/dbraw/zinc/31/32/58/343313258.db2.gz PNXKGROUEKNKLB-SFYZADRCSA-N 1 0 161.245 0.382 40 0 ACABRO CN1CCC[C@H]([N@H+](C)CCO)C1 53246865 343313665 /nfs/dbraw/zinc/31/36/65/343313665.db2.gz UODDPEKPHVJCRC-VIFPVBQESA-N 1 0 172.272 0.005 40 0 ACABRO CN1CCC[C@H]1C[NH2+]C1CC1 53649297 343314670 /nfs/dbraw/zinc/31/46/70/343314670.db2.gz YAVLGDHKFWIHRG-VIFPVBQESA-N 1 0 154.257 0.833 40 0 ACABRO CN1CCC[C@@H]1C[NH2+]C1CC1 53649295 343314690 /nfs/dbraw/zinc/31/46/90/343314690.db2.gz YAVLGDHKFWIHRG-SECBINFHSA-N 1 0 154.257 0.833 40 0 ACABRO CC[C@H]([NH3+])[C@H](O)C(F)F 53648393 343314820 /nfs/dbraw/zinc/31/48/20/343314820.db2.gz ARXJBEMSIHEXAD-IMJSIDKUSA-N 1 0 139.145 0.350 40 0 ACABRO C[C@H]([NH3+])CC(F)F 53648383 343314866 /nfs/dbraw/zinc/31/48/66/343314866.db2.gz AAOJRPSNKWSTFL-VKHMYHEASA-N 1 0 109.119 0.989 40 0 ACABRO CC[C@H]([NH3+])[C@@H](O)C(F)F 53648395 343314935 /nfs/dbraw/zinc/31/49/35/343314935.db2.gz ARXJBEMSIHEXAD-IUYQGCFVSA-N 1 0 139.145 0.350 40 0 ACABRO CC(C)NC(=O)C[C@@H]1CCC[NH2+]C1 54290444 343320841 /nfs/dbraw/zinc/32/08/41/343320841.db2.gz OYBWMWQHXBOWRD-VIFPVBQESA-N 1 0 184.283 0.901 40 0 ACABRO CNC(=O)C[C@@H]1CCC[NH2+]C1 54290484 343321025 /nfs/dbraw/zinc/32/10/25/343321025.db2.gz YUEAQZMQLNSAMR-ZETCQYMHSA-N 1 0 156.229 0.122 40 0 ACABRO CNC(=O)C[C@H]1CCC[NH2+]C1 54290486 343321047 /nfs/dbraw/zinc/32/10/47/343321047.db2.gz YUEAQZMQLNSAMR-SSDOTTSWSA-N 1 0 156.229 0.122 40 0 ACABRO C[C@H]1C[NH2+]CCN1C(=O)C1CC1 54370294 343322079 /nfs/dbraw/zinc/32/20/79/343322079.db2.gz HIQXIRQXQGOPIO-ZETCQYMHSA-N 1 0 168.240 0.217 40 0 ACABRO C[C@H]1C[NH2+]CCN1C(=O)C(C)(C)C 54369987 343322098 /nfs/dbraw/zinc/32/20/98/343322098.db2.gz WETPYLKABKTQDR-QMMMGPOBSA-N 1 0 184.283 0.853 40 0 ACABRO CC[C@H](C)C(=O)N1CC[NH2+]C[C@H]1C 54370471 343322134 /nfs/dbraw/zinc/32/21/34/343322134.db2.gz JLACYMRWSOHMTC-DTWKUNHWSA-N 1 0 184.283 0.853 40 0 ACABRO CCCC(=O)N1CC[NH2+]C[C@@H]1C 54369757 343322206 /nfs/dbraw/zinc/32/22/06/343322206.db2.gz QOTPZQXTVPHPPY-QMMMGPOBSA-N 1 0 170.256 0.607 40 0 ACABRO CC[C@H](C)C(=O)N1CC[NH2+]C[C@@H]1C 54370467 343322210 /nfs/dbraw/zinc/32/22/10/343322210.db2.gz JLACYMRWSOHMTC-IUCAKERBSA-N 1 0 184.283 0.853 40 0 ACABRO CCCC(=O)N1CC[NH2+]C[C@H]1C 54369759 343322238 /nfs/dbraw/zinc/32/22/38/343322238.db2.gz QOTPZQXTVPHPPY-MRVPVSSYSA-N 1 0 170.256 0.607 40 0 ACABRO CCCCC(=O)N1CC[NH2+]C[C@@H]1C 54369745 343322256 /nfs/dbraw/zinc/32/22/56/343322256.db2.gz SNHWEZAWLJLTGB-VIFPVBQESA-N 1 0 184.283 0.997 40 0 ACABRO C[C@H]1C[NH2+]CCN1c1nccs1 54375241 343322644 /nfs/dbraw/zinc/32/26/44/343322644.db2.gz AZYDDZQCNPNEJB-ZETCQYMHSA-N 1 0 183.280 0.941 40 0 ACABRO CCC(C)(C)C(=O)N1CC[NH2+]CC1 54401390 343323008 /nfs/dbraw/zinc/32/30/08/343323008.db2.gz BZHJXRUIHALFGN-UHFFFAOYSA-N 1 0 184.283 0.854 40 0 ACABRO Cc1nn(C)c(C)c1CN(C)CC[NH3+] 54416844 343323636 /nfs/dbraw/zinc/32/36/36/343323636.db2.gz BIQMKAGRFGRNHE-UHFFFAOYSA-N 1 0 196.298 0.427 40 0 ACABRO CC(C)[NH2+]Cc1ncccn1 54458749 343324388 /nfs/dbraw/zinc/32/43/88/343324388.db2.gz OCIHHXASOFVUEO-UHFFFAOYSA-N 1 0 151.213 0.975 40 0 ACABRO CCn1ncnc1[C@H]1CCC[NH2+]C1 54498930 343325306 /nfs/dbraw/zinc/32/53/06/343325306.db2.gz KONVSFRPAHGGEA-QMMMGPOBSA-N 1 0 180.255 0.765 40 0 ACABRO Cc1nc([C@@H]2CCC[NH2+]C2)n(C)n1 54499385 343325398 /nfs/dbraw/zinc/32/53/98/343325398.db2.gz YAWHVZRTIMMNAK-MRVPVSSYSA-N 1 0 180.255 0.591 40 0 ACABRO CCn1ncnc1[C@@H]1CCC[NH2+]1 54498968 343325418 /nfs/dbraw/zinc/32/54/18/343325418.db2.gz QEBHLIZVNCQTOD-ZETCQYMHSA-N 1 0 166.228 0.723 40 0 ACABRO Cc1nc(C2CC[NH2+]CC2)n(C)n1 54499340 343325442 /nfs/dbraw/zinc/32/54/42/343325442.db2.gz ICLLREJPCQZMEQ-UHFFFAOYSA-N 1 0 180.255 0.591 40 0 ACABRO Cc1nc([C@H]2CCC[NH2+]C2)n(C)n1 54499387 343325464 /nfs/dbraw/zinc/32/54/64/343325464.db2.gz YAWHVZRTIMMNAK-QMMMGPOBSA-N 1 0 180.255 0.591 40 0 ACABRO CCn1ncnc1C1CC[NH2+]CC1 54498874 343325518 /nfs/dbraw/zinc/32/55/18/343325518.db2.gz ZXLQXQLKXDGRFL-UHFFFAOYSA-N 1 0 180.255 0.765 40 0 ACABRO CCn1ncnc1[C@H]1CCC[NH2+]1 54498971 343325594 /nfs/dbraw/zinc/32/55/94/343325594.db2.gz QEBHLIZVNCQTOD-SSDOTTSWSA-N 1 0 166.228 0.723 40 0 ACABRO CC[C@]1(C[NH3+])CCS(=O)(=O)C1 54634895 343327399 /nfs/dbraw/zinc/32/73/99/343327399.db2.gz ZKMVLBQIOZOAFJ-SSDOTTSWSA-N 1 0 177.269 0.160 40 0 ACABRO COCCn1cc(CC[NH3+])cn1 54740825 343328245 /nfs/dbraw/zinc/32/82/45/343328245.db2.gz GGDVDNVYCFPQLS-UHFFFAOYSA-N 1 0 169.228 0.031 40 0 ACABRO Cc1ccc(-n2nnnc2C[NH3+])cc1 54744497 343328668 /nfs/dbraw/zinc/32/86/68/343328668.db2.gz BDLJHXIAECIJJU-UHFFFAOYSA-N 1 0 189.222 0.429 40 0 ACABRO C[NH+](C)CCCNCc1cncnc1 54766986 343328724 /nfs/dbraw/zinc/32/87/24/343328724.db2.gz WRKFEUXIRDQSLK-UHFFFAOYSA-N 1 0 194.282 0.518 40 0 ACABRO CN1CC[C@@H]([NH2+]Cc2cncs2)C1 54788329 343328734 /nfs/dbraw/zinc/32/87/34/343328734.db2.gz LXRUMFYZZCFHAM-MRVPVSSYSA-N 1 0 197.307 0.937 40 0 ACABRO CCC[NH2+]Cc1cncnc1 54766823 343328802 /nfs/dbraw/zinc/32/88/02/343328802.db2.gz VQAHKRBNYDAKNM-UHFFFAOYSA-N 1 0 151.213 0.976 40 0 ACABRO CN1CC[C@H]([NH2+]Cc2cncs2)C1 54788328 343328809 /nfs/dbraw/zinc/32/88/09/343328809.db2.gz LXRUMFYZZCFHAM-QMMMGPOBSA-N 1 0 197.307 0.937 40 0 ACABRO C[N@@H+]1CCc2n[nH]c(=O)cc2C1 54930836 343331119 /nfs/dbraw/zinc/33/11/19/343331119.db2.gz XRSRKTVGUKPJMS-UHFFFAOYSA-N 1 0 165.196 0.170 40 0 ACABRO Cc1cc(NN)[nH+]nc1C 54931304 343331326 /nfs/dbraw/zinc/33/13/26/343331326.db2.gz NIJJXNVMTGLDTR-UHFFFAOYSA-N 1 0 138.174 0.379 40 0 ACABRO Cc1nccc(OC[C@H]2CCC[NH2+]2)n1 54937431 343332044 /nfs/dbraw/zinc/33/20/44/343332044.db2.gz SKALDJSHDNRKDV-SECBINFHSA-N 1 0 193.250 0.916 40 0 ACABRO Cc1nccc(OC[C@@H]2CCC[NH2+]2)n1 54937428 343332064 /nfs/dbraw/zinc/33/20/64/343332064.db2.gz SKALDJSHDNRKDV-VIFPVBQESA-N 1 0 193.250 0.916 40 0 ACABRO C[S@](=O)C1CCC([NH3+])CC1 55144902 343334132 /nfs/dbraw/zinc/33/41/32/343334132.db2.gz HCDTYFARZOZWND-HNQUHTCLSA-N 1 0 161.270 0.635 40 0 ACABRO CC[C@@H]([NH3+])C1=NOCC1 57219078 343336824 /nfs/dbraw/zinc/33/68/24/343336824.db2.gz UNSJLLPJFJIFPR-RXMQYKEDSA-N 1 0 128.175 0.500 40 0 ACABRO CC(C)[C@@H]([NH3+])C1=NOCC1 57219065 343336844 /nfs/dbraw/zinc/33/68/44/343336844.db2.gz KSSIMAVKQPLLSY-SSDOTTSWSA-N 1 0 142.202 0.746 40 0 ACABRO C[NH2+]CCCNCc1ccncc1 57362424 343337045 /nfs/dbraw/zinc/33/70/45/343337045.db2.gz IXCMYJORKCRRMS-UHFFFAOYSA-N 1 0 179.267 0.781 40 0 ACABRO C[N@@H+]1CCC[C@H](CO)CC1 57354214 343337112 /nfs/dbraw/zinc/33/71/12/343337112.db2.gz UAWKLTPGTRJWOI-QMMMGPOBSA-N 1 0 143.230 0.711 40 0 ACABRO CNC(=O)C[C@@H](C[NH3+])c1ccccc1 57488635 343337842 /nfs/dbraw/zinc/33/78/42/343337842.db2.gz LAEIWQDJCUVCLJ-JTQLQIEISA-N 1 0 192.262 0.865 40 0 ACABRO Cc1nc([C@@H](C)[NH3+])cc(=O)[nH]1 58054497 343338748 /nfs/dbraw/zinc/33/87/48/343338748.db2.gz DGXXGMJJJHEIFA-SCSAIBSYSA-N 1 0 153.185 0.098 40 0 ACABRO CNC(=O)c1ccc2c(c1)C[NH2+]CC2 58084483 343339090 /nfs/dbraw/zinc/33/90/90/343339090.db2.gz IGKIDZOQXSVERB-UHFFFAOYSA-N 1 0 190.246 0.692 40 0 ACABRO C[N@H+](CC(=O)NC(N)=O)C1CCCC1 58356956 343339534 /nfs/dbraw/zinc/33/95/34/343339534.db2.gz KEMWYIPXOROGLR-UHFFFAOYSA-N 1 0 199.254 0.056 40 0 ACABRO CC[C@@H]1CN(C)C[C@@H]1[NH3+] 60250293 343352311 /nfs/dbraw/zinc/35/23/11/343352311.db2.gz BUMPPBOTOYSNPL-RQJHMYQMSA-N 1 0 128.219 0.285 40 0 ACABRO CCOC(=O)[C@@H](C[NH3+])C1CCC1 59043963 343341807 /nfs/dbraw/zinc/34/18/07/343341807.db2.gz GVLZJBKJVMDKIT-QMMMGPOBSA-N 1 0 171.240 0.925 40 0 ACABRO CCOC(=O)[C@H](C[NH3+])C1CCC1 59043966 343341904 /nfs/dbraw/zinc/34/19/04/343341904.db2.gz GVLZJBKJVMDKIT-MRVPVSSYSA-N 1 0 171.240 0.925 40 0 ACABRO C[N@@H+]1CCCN(c2cnccn2)CC1 59259561 343343762 /nfs/dbraw/zinc/34/37/62/343343762.db2.gz LHALOVXPEFNOGI-UHFFFAOYSA-N 1 0 192.266 0.619 40 0 ACABRO [NH3+][C@H]1CN(Cc2ccccc2)C[C@H]1O 59689548 343346868 /nfs/dbraw/zinc/34/68/68/343346868.db2.gz ZANDUPWJZBUGCQ-WDEREUQCSA-N 1 0 192.262 0.190 40 0 ACABRO NC(=O)C12CCC([NH3+])(CC1)CC2 59809994 343348001 /nfs/dbraw/zinc/34/80/01/343348001.db2.gz WKLLIOQALNAHNH-UHFFFAOYSA-N 1 0 168.240 0.523 40 0 ACABRO C[C@@]1(O)CCCC[C@@H]1[NH3+] 60166799 343351498 /nfs/dbraw/zinc/35/14/98/343351498.db2.gz GOMUTBIHKDUNDP-NKWVEPMBSA-N 1 0 129.203 0.639 40 0 ACABRO C[C@]1(O)CCCC[C@@H]1[NH3+] 60166797 343351689 /nfs/dbraw/zinc/35/16/89/343351689.db2.gz GOMUTBIHKDUNDP-BQBZGAKWSA-N 1 0 129.203 0.639 40 0 ACABRO C[C@]1(O)CCCC[C@H]1[NH3+] 60166801 343351711 /nfs/dbraw/zinc/35/17/11/343351711.db2.gz GOMUTBIHKDUNDP-RQJHMYQMSA-N 1 0 129.203 0.639 40 0 ACABRO CC[C@H]1CN(C)C[C@@H]1[NH3+] 60250294 343352381 /nfs/dbraw/zinc/35/23/81/343352381.db2.gz BUMPPBOTOYSNPL-BQBZGAKWSA-N 1 0 128.219 0.285 40 0 ACABRO C[N@H+](CCN)CC1CCC1 61453666 343356810 /nfs/dbraw/zinc/35/68/10/343356810.db2.gz AEUQYOVFDIYZAZ-UHFFFAOYSA-N 1 0 142.246 0.677 40 0 ACABRO C[C@H](O)C[NH2+][C@H]1CCCSC1 61572996 343357367 /nfs/dbraw/zinc/35/73/67/343357367.db2.gz BNJAIZVCDYXSQH-YUMQZZPRSA-N 1 0 175.297 0.852 40 0 ACABRO C[C@H](CO)[NH2+][C@H]1CCCSC1 61573013 343357388 /nfs/dbraw/zinc/35/73/88/343357388.db2.gz NEOUJPUMKRAYHS-SFYZADRCSA-N 1 0 175.297 0.852 40 0 ACABRO CN(C)C[C@@H]1CCC[N@@H+]1CCO 61646224 343358400 /nfs/dbraw/zinc/35/84/00/343358400.db2.gz NGVTVTFBWSSNAC-VIFPVBQESA-N 1 0 172.272 0.005 40 0 ACABRO CN(C)C[C@H]1CCC[N@@H+]1CCO 61646225 343358521 /nfs/dbraw/zinc/35/85/21/343358521.db2.gz NGVTVTFBWSSNAC-SECBINFHSA-N 1 0 172.272 0.005 40 0 ACABRO CC[C@H](O[C@H]1CCC[NH2+]C1)C(N)=O 61677800 343358933 /nfs/dbraw/zinc/35/89/33/343358933.db2.gz QYVSSNGUVWMBNT-YUMQZZPRSA-N 1 0 186.255 0.019 40 0 ACABRO CC[C@@H](O[C@H]1CCC[NH2+]C1)C(N)=O 61677801 343359086 /nfs/dbraw/zinc/35/90/86/343359086.db2.gz QYVSSNGUVWMBNT-JGVFFNPUSA-N 1 0 186.255 0.019 40 0 ACABRO CC[C@H](O[C@@H]1CCC[NH2+]C1)C(N)=O 61677798 343359096 /nfs/dbraw/zinc/35/90/96/343359096.db2.gz QYVSSNGUVWMBNT-SFYZADRCSA-N 1 0 186.255 0.019 40 0 ACABRO C[C@H]([NH3+])c1nc(-c2cccnc2)n[nH]1 61843932 343365304 /nfs/dbraw/zinc/36/53/04/343365304.db2.gz ATMXWRRKCZYAEA-LURJTMIESA-N 1 0 189.222 0.886 40 0 ACABRO Cc1ccnc(OC[C@H]2CCC[NH2+]2)n1 61859891 343366042 /nfs/dbraw/zinc/36/60/42/343366042.db2.gz OAYFOWQHCFGCFJ-SECBINFHSA-N 1 0 193.250 0.916 40 0 ACABRO Cc1ccnc(OC[C@@H]2CCC[NH2+]2)n1 61859890 343366133 /nfs/dbraw/zinc/36/61/33/343366133.db2.gz OAYFOWQHCFGCFJ-VIFPVBQESA-N 1 0 193.250 0.916 40 0 ACABRO CCCNC(=O)[C@@H]1CC[NH2+]C1 62111992 343371357 /nfs/dbraw/zinc/37/13/57/343371357.db2.gz GJEVABKCBSMYEL-SSDOTTSWSA-N 1 0 156.229 0.122 40 0 ACABRO CCCNC(=O)[C@H]1CC[NH2+]C1 62111993 343371335 /nfs/dbraw/zinc/37/13/35/343371335.db2.gz GJEVABKCBSMYEL-ZETCQYMHSA-N 1 0 156.229 0.122 40 0 ACABRO CCc1noc([C@@H]2CC[NH2+]C2)n1 62119592 343371665 /nfs/dbraw/zinc/37/16/65/343371665.db2.gz WONRGZIYQFHNMH-ZCFIWIBFSA-N 1 0 167.212 0.709 40 0 ACABRO CCCCOC(=O)[C@@H]1CC[NH2+]C1 62132444 343371934 /nfs/dbraw/zinc/37/19/34/343371934.db2.gz GPAHFRRSJVMHAT-MRVPVSSYSA-N 1 0 171.240 0.939 40 0 in-vitro ACABRO CCc1noc([C@H]2CC[NH2+]C2)n1 62119593 343372024 /nfs/dbraw/zinc/37/20/24/343372024.db2.gz WONRGZIYQFHNMH-LURJTMIESA-N 1 0 167.212 0.709 40 0 ACABRO C[C@]1(C[NH3+])CCCOC1 62193139 343372443 /nfs/dbraw/zinc/37/24/43/343372443.db2.gz NHPAHRMUGJBXNA-SSDOTTSWSA-N 1 0 129.203 0.762 40 0 in-vitro ACABRO CC(C)Cn1cccc(C[NH3+])c1=O 62171197 343372492 /nfs/dbraw/zinc/37/24/92/343372492.db2.gz WHGZZGIFFKKTHA-UHFFFAOYSA-N 1 0 180.251 0.963 40 0 ACABRO CN1C(=O)C[C@@H]([NH3+])[C@@H]1c1cccnc1 62208990 343372769 /nfs/dbraw/zinc/37/27/69/343372769.db2.gz BOXJMJPCKDUFDJ-SCZZXKLOSA-N 1 0 191.234 0.312 40 0 ACABRO CN1C(=O)C[C@@H]([NH3+])[C@H]1c1cccnc1 62208989 343372812 /nfs/dbraw/zinc/37/28/12/343372812.db2.gz BOXJMJPCKDUFDJ-PSASIEDQSA-N 1 0 191.234 0.312 40 0 ACABRO CN1C(=O)C[C@H]([NH3+])[C@@H]1c1cccnc1 62208992 343372922 /nfs/dbraw/zinc/37/29/22/343372922.db2.gz BOXJMJPCKDUFDJ-WPRPVWTQSA-N 1 0 191.234 0.312 40 0 ACABRO CCCC(=O)N1CC[NH2+][C@@H](C)C1 62566482 343375121 /nfs/dbraw/zinc/37/51/21/343375121.db2.gz FDUVCRHFMMTGOH-QMMMGPOBSA-N 1 0 170.256 0.607 40 0 ACABRO CCCC(=O)N1CC[NH2+][C@H](C)C1 62566480 343375267 /nfs/dbraw/zinc/37/52/67/343375267.db2.gz FDUVCRHFMMTGOH-MRVPVSSYSA-N 1 0 170.256 0.607 40 0 ACABRO C[C@H]1CN(C(=O)C2CC2)CC[NH2+]1 62566427 343375719 /nfs/dbraw/zinc/37/57/19/343375719.db2.gz RTPKFZMQRBPBJU-ZETCQYMHSA-N 1 0 168.240 0.217 40 0 ACABRO C[C@H]1CN(C(=O)c2ccco2)CC[NH2+]1 62567771 343376159 /nfs/dbraw/zinc/37/61/59/343376159.db2.gz HCSDYDJYVLRACX-QMMMGPOBSA-N 1 0 194.234 0.714 40 0 ACABRO CCCCC(=O)N1CC[NH2+][C@H](C)C1 62567011 343376193 /nfs/dbraw/zinc/37/61/93/343376193.db2.gz BAZLEIBBJFLUKK-SECBINFHSA-N 1 0 184.283 0.997 40 0 ACABRO CCCCC(=O)N1CC[NH2+][C@@H](C)C1 62567013 343376426 /nfs/dbraw/zinc/37/64/26/343376426.db2.gz BAZLEIBBJFLUKK-VIFPVBQESA-N 1 0 184.283 0.997 40 0 ACABRO CN(C)C(=O)C[C@@H](C[NH3+])c1ccco1 62702208 343377154 /nfs/dbraw/zinc/37/71/54/343377154.db2.gz FQOULTMLHJYTAM-QMMMGPOBSA-N 1 0 196.250 0.800 40 0 ACABRO CN(C)C(=O)C[C@H](C[NH3+])c1ccco1 62702210 343377255 /nfs/dbraw/zinc/37/72/55/343377255.db2.gz FQOULTMLHJYTAM-MRVPVSSYSA-N 1 0 196.250 0.800 40 0 ACABRO Cc1nc[nH]c(=O)c1C[NH+]1CCCC1 62701983 343377385 /nfs/dbraw/zinc/37/73/85/343377385.db2.gz CEUSFLYQQLHTOF-UHFFFAOYSA-N 1 0 193.250 0.674 40 0 ACABRO CNC(=O)C[C@H](C[NH3+])c1ccco1 62702207 343377473 /nfs/dbraw/zinc/37/74/73/343377473.db2.gz LLMDMCCYSQDCEY-SSDOTTSWSA-N 1 0 182.223 0.458 40 0 ACABRO CCC[NH2+]Cc1cnc(N)nc1 62717368 343378220 /nfs/dbraw/zinc/37/82/20/343378220.db2.gz ZLFXZWZRWWTNHF-UHFFFAOYSA-N 1 0 166.228 0.558 40 0 ACABRO CC(C)[NH2+]Cc1cnc(N)nc1 62717393 343378281 /nfs/dbraw/zinc/37/82/81/343378281.db2.gz VQAUPJIAECJFBW-UHFFFAOYSA-N 1 0 166.228 0.557 40 0 ACABRO CCCC[NH2+]Cc1cnc(N)nc1 62717357 343378308 /nfs/dbraw/zinc/37/83/08/343378308.db2.gz FAKIIPSBBPUSJX-UHFFFAOYSA-N 1 0 180.255 0.949 40 0 ACABRO Cc1n[nH]c(CC[NH+]2CCCC2)n1 62719443 343378323 /nfs/dbraw/zinc/37/83/23/343378323.db2.gz OSLHXYHTNZFZNV-UHFFFAOYSA-N 1 0 180.255 0.751 40 0 ACABRO CC1(C)C[NH2+][C@H](CO)CS1 62720126 343378370 /nfs/dbraw/zinc/37/83/70/343378370.db2.gz KOOCQTAKBNHSTB-ZCFIWIBFSA-N 1 0 161.270 0.462 40 0 ACABRO CC[C@H](C)[NH2+]Cc1cnc(N)nc1 62717373 343378434 /nfs/dbraw/zinc/37/84/34/343378434.db2.gz LWSKVTGTHMBWMA-ZETCQYMHSA-N 1 0 180.255 0.947 40 0 ACABRO C[C@H]1C[C@H](O)Nc2[nH+]c(N)ccc21 62720643 343378948 /nfs/dbraw/zinc/37/89/48/343378948.db2.gz JJJNUADTWIIIAU-XNCJUZBTSA-N 1 0 179.223 0.901 40 0 ACABRO C[C@H]1CC[C@H](N(C)C)C[NH2+]1 62948603 343387237 /nfs/dbraw/zinc/38/72/37/343387237.db2.gz DUAQLYZIXCQCFG-YUMQZZPRSA-N 1 0 142.246 0.689 40 0 ACABRO C[C@H]1CC[C@@H](N(C)C)C[NH2+]1 62948605 343387265 /nfs/dbraw/zinc/38/72/65/343387265.db2.gz DUAQLYZIXCQCFG-JGVFFNPUSA-N 1 0 142.246 0.689 40 0 ACABRO CC(C)N[C@@H]1CC[NH2+]C1 62963619 343388685 /nfs/dbraw/zinc/38/86/85/343388685.db2.gz FUOPYXYKWKCPLR-SSDOTTSWSA-N 1 0 128.219 0.346 40 0 ACABRO CC(C)N[C@H]1CC[NH2+]C1 62963620 343388784 /nfs/dbraw/zinc/38/87/84/343388784.db2.gz FUOPYXYKWKCPLR-ZETCQYMHSA-N 1 0 128.219 0.346 40 0 ACABRO Cc1cnc(N2CCC[NH2+]CC2)nc1 63048167 343398395 /nfs/dbraw/zinc/39/83/95/343398395.db2.gz ZKNGIGSPDDCUAY-UHFFFAOYSA-N 1 0 192.266 0.585 40 0 ACABRO C[C@H]([NH3+])C(=O)NCc1ccsc1 63154673 343403456 /nfs/dbraw/zinc/40/34/56/343403456.db2.gz GAJDYLDFQIFOAH-LURJTMIESA-N 1 0 184.264 0.712 40 0 ACABRO CCCNC(=O)[C@H]([NH3+])CCSC 64875592 343407564 /nfs/dbraw/zinc/40/75/64/343407564.db2.gz SPZDSBWTZIJQRP-SSDOTTSWSA-N 1 0 190.312 0.593 40 0 ACABRO CC[C@H](C)C(=O)N1CC[NH2+][C@@H](C)C1 67799453 343411191 /nfs/dbraw/zinc/41/11/91/343411191.db2.gz KCQFLCNFCNOXOM-IUCAKERBSA-N 1 0 184.283 0.853 40 0 ACABRO CC[C@H](C)C(=O)N1CC[NH2+][C@H](C)C1 67799450 343411278 /nfs/dbraw/zinc/41/12/78/343411278.db2.gz KCQFLCNFCNOXOM-DTWKUNHWSA-N 1 0 184.283 0.853 40 0 ACABRO Cc1nc(N)ncc1[C@@H](C)[NH+](C)C 68575353 343411338 /nfs/dbraw/zinc/41/13/38/343411338.db2.gz YKMIQZJTOUTYKE-SSDOTTSWSA-N 1 0 180.255 0.990 40 0 ACABRO Cc1nc(N)ncc1[C@H](C)[NH+](C)C 68575356 343411433 /nfs/dbraw/zinc/41/14/33/343411433.db2.gz YKMIQZJTOUTYKE-ZETCQYMHSA-N 1 0 180.255 0.990 40 0 ACABRO Cc1nnc2n1C[C@H](C[NH3+])CC2 68587435 343412043 /nfs/dbraw/zinc/41/20/43/343412043.db2.gz VCZQHTMMBHUSEO-ZETCQYMHSA-N 1 0 166.228 0.108 40 0 ACABRO C[C@H]1CNCC[N@@H+]1C1CCOCC1 68955882 343417015 /nfs/dbraw/zinc/41/70/15/343417015.db2.gz MZZOCMUNKIDOHC-VIFPVBQESA-N 1 0 184.283 0.459 40 0 ACABRO [NH3+][C@H]1CCCN(C2CCC2)C1 68954777 343417153 /nfs/dbraw/zinc/41/71/53/343417153.db2.gz OGSPMLPOTYMZBP-QMMMGPOBSA-N 1 0 154.257 0.962 40 0 ACABRO [NH3+][C@@H]1CCCN(C2CCC2)C1 68954779 343417170 /nfs/dbraw/zinc/41/71/70/343417170.db2.gz OGSPMLPOTYMZBP-MRVPVSSYSA-N 1 0 154.257 0.962 40 0 ACABRO C[C@@H]1CNCC[N@@H+]1C1CCOCC1 68955879 343417251 /nfs/dbraw/zinc/41/72/51/343417251.db2.gz MZZOCMUNKIDOHC-SECBINFHSA-N 1 0 184.283 0.459 40 0 ACABRO CCn1nccc1C[NH2+]CCOC 69049599 343424286 /nfs/dbraw/zinc/42/42/86/343424286.db2.gz XVRZUXIBTRPPGK-UHFFFAOYSA-N 1 0 183.255 0.639 40 0 ACABRO C1C[NH2+]CCN([C@H]2CCOC2)C1 69606366 343426277 /nfs/dbraw/zinc/42/62/77/343426277.db2.gz ZRJYUOMOFFITIM-VIFPVBQESA-N 1 0 170.256 0.071 40 0 ACABRO C1C[NH2+]CCN([C@@H]2CCOC2)C1 69606363 343426353 /nfs/dbraw/zinc/42/63/53/343426353.db2.gz ZRJYUOMOFFITIM-SECBINFHSA-N 1 0 170.256 0.071 40 0 ACABRO CN(C)C(=O)[C@@H]1CC12CC[NH2+]CC2 69792153 343441705 /nfs/dbraw/zinc/44/17/05/343441705.db2.gz GCQKVSYESWUWLL-QMMMGPOBSA-N 1 0 182.267 0.464 40 0 ACABRO CN(C)C(=O)[C@H]1CC12CC[NH2+]CC2 69792154 343441735 /nfs/dbraw/zinc/44/17/35/343441735.db2.gz GCQKVSYESWUWLL-MRVPVSSYSA-N 1 0 182.267 0.464 40 0 ACABRO C[C@H]([NH3+])CCC(=O)N(C)C 69838943 343443947 /nfs/dbraw/zinc/44/39/47/343443947.db2.gz SACMKSSUVAEAJX-LURJTMIESA-N 1 0 144.218 0.202 40 0 ACABRO C[C@H]1C[C@@H](C[NH3+])CCO1 69857856 343450443 /nfs/dbraw/zinc/45/04/43/343450443.db2.gz KNCAVDCDYJAUJB-BQBZGAKWSA-N 1 0 129.203 0.760 40 0 in-vitro ACABRO CCCC1=NO[C@H](C[NH3+])C1 69978266 343463312 /nfs/dbraw/zinc/46/33/12/343463312.db2.gz FNHIQJVIIMATFJ-ZETCQYMHSA-N 1 0 142.202 0.890 40 0 ACABRO CCCC1=NO[C@@H](C[NH3+])C1 69978268 343463517 /nfs/dbraw/zinc/46/35/17/343463517.db2.gz FNHIQJVIIMATFJ-SSDOTTSWSA-N 1 0 142.202 0.890 40 0 ACABRO C[C@H]([NH2+]CCO)c1cnccn1 70024880 343467645 /nfs/dbraw/zinc/46/76/45/343467645.db2.gz JTTBCPYICQFTHC-ZETCQYMHSA-N 1 0 167.212 0.120 40 0 ACABRO C[C@H](c1cnccn1)N(C)CC[NH3+] 70026304 343467776 /nfs/dbraw/zinc/46/77/76/343467776.db2.gz SAYZQEBFCXJWOD-MRVPVSSYSA-N 1 0 180.255 0.428 40 0 ACABRO C[C@H](c1cnccn1)N1CC[NH2+]CC1 70026258 343467945 /nfs/dbraw/zinc/46/79/45/343467945.db2.gz WBQINRUQGMXCTO-SECBINFHSA-N 1 0 192.266 0.443 40 0 ACABRO C[NH+](C)CCNC(=O)C1CC1 70223113 343479901 /nfs/dbraw/zinc/47/99/01/343479901.db2.gz QKALZZCDXGWSMD-UHFFFAOYSA-N 1 0 156.229 0.074 40 0 ACABRO CCC(=O)NCCC[NH+]1CCCC1 70224906 343480837 /nfs/dbraw/zinc/48/08/37/343480837.db2.gz RIOWLVXFXVVKQH-UHFFFAOYSA-N 1 0 184.283 0.999 40 0 ACABRO C[NH+](C)[C@@H](CO)c1ccncc1 70453187 343487347 /nfs/dbraw/zinc/48/73/47/343487347.db2.gz VQWWECNFYNLJBP-VIFPVBQESA-N 1 0 166.224 0.677 40 0 ACABRO C[C@](N)(C[NH3+])c1cccs1 70453212 343487439 /nfs/dbraw/zinc/48/74/39/343487439.db2.gz UPCDKOIYTVQKMQ-ZETCQYMHSA-N 1 0 156.254 0.881 40 0 ACABRO C[C@]([NH3+])(CO)c1cccs1 70453232 343487460 /nfs/dbraw/zinc/48/74/60/343487460.db2.gz FUDLYGUTUCYVNS-ZETCQYMHSA-N 1 0 157.238 0.914 40 0 ACABRO C[NH+](C)[C@H](CO)c1ccncc1 70453188 343487707 /nfs/dbraw/zinc/48/77/07/343487707.db2.gz VQWWECNFYNLJBP-SECBINFHSA-N 1 0 166.224 0.677 40 0 ACABRO CC[C@@]1([NH3+])CCCOC1 70559677 343490335 /nfs/dbraw/zinc/49/03/35/343490335.db2.gz ANQMEZFJJVHXTG-SSDOTTSWSA-N 1 0 129.203 0.904 40 0 ACABRO CC[C@]1([NH3+])CCCOC1 70559676 343490415 /nfs/dbraw/zinc/49/04/15/343490415.db2.gz ANQMEZFJJVHXTG-ZETCQYMHSA-N 1 0 129.203 0.904 40 0 ACABRO CN1CCC[C@H]([NH2+]C2CC2)C1 70584715 343497282 /nfs/dbraw/zinc/49/72/82/343497282.db2.gz CANKZASBOVHULO-VIFPVBQESA-N 1 0 154.257 0.833 40 0 ACABRO CCC[NH2+]Cc1ccn(C)n1 70621307 343504533 /nfs/dbraw/zinc/50/45/33/343504533.db2.gz WTFMXTQZVBSLCD-UHFFFAOYSA-N 1 0 153.229 0.920 40 0 ACABRO CCn1ccc(C[NH2+]CCOC)n1 70632155 343510588 /nfs/dbraw/zinc/51/05/88/343510588.db2.gz UVZVLJZETZOFES-UHFFFAOYSA-N 1 0 183.255 0.639 40 0 ACABRO C[C@H](NC(=O)C[NH3+])c1nccs1 70634151 343511162 /nfs/dbraw/zinc/51/11/62/343511162.db2.gz VIOAARSMLKEROU-YFKPBYRVSA-N 1 0 185.252 0.279 40 0 ACABRO C[C@H]([NH3+])C(=O)N[C@H](C)c1nccs1 70634132 343511282 /nfs/dbraw/zinc/51/12/82/343511282.db2.gz PLWQFCGVNGSLPA-NTSWFWBYSA-N 1 0 199.279 0.668 40 0 ACABRO C[C@H]([NH3+])C(=O)N[C@@H](C)c1nccs1 70634131 343511313 /nfs/dbraw/zinc/51/13/13/343511313.db2.gz PLWQFCGVNGSLPA-WDSKDSINSA-N 1 0 199.279 0.668 40 0 ACABRO Cc1cnc([C@H](C)[NH3+])nc1 70947658 343543062 /nfs/dbraw/zinc/54/30/62/343543062.db2.gz RWYXPAGTGSPMBY-LURJTMIESA-N 1 0 137.186 0.805 40 0 ACABRO [NH3+]C1CN(CCC(F)(F)F)C1 70916628 343541842 /nfs/dbraw/zinc/54/18/42/343541842.db2.gz SLAOJCJLHUAWQS-UHFFFAOYSA-N 1 0 168.162 0.582 40 0 ACABRO CC(C)c1cc(=O)[nH]c(C[NH3+])n1 70947541 343542294 /nfs/dbraw/zinc/54/22/94/343542294.db2.gz NLDAISGGJLPNJI-UHFFFAOYSA-N 1 0 167.212 0.352 40 0 ACABRO Cc1cnc([C@@H](C)[NH3+])nc1 70947657 343543162 /nfs/dbraw/zinc/54/31/62/343543162.db2.gz RWYXPAGTGSPMBY-ZCFIWIBFSA-N 1 0 137.186 0.805 40 0 ACABRO Cc1ccncc1NC(=O)[C@H](C)[NH3+] 70959140 343544882 /nfs/dbraw/zinc/54/48/82/343544882.db2.gz TUGXQFMYVCOEJX-ZETCQYMHSA-N 1 0 179.223 0.676 40 0 ACABRO Cc1cc(N)c(N)[nH+]c1C 71255785 343551135 /nfs/dbraw/zinc/55/11/35/343551135.db2.gz COXFHACSZRWMQO-UHFFFAOYSA-N 1 0 137.186 0.863 40 0 ACABRO Cc1[nH+]c(N)cc(N)c1C 71256352 343551287 /nfs/dbraw/zinc/55/12/87/343551287.db2.gz HXEHGQBCSXEUAJ-UHFFFAOYSA-N 1 0 137.186 0.863 40 0 ACABRO Cc1c(N)cc[nH+]c1N 71256350 343551433 /nfs/dbraw/zinc/55/14/33/343551433.db2.gz BNDJHBZYPOANTN-UHFFFAOYSA-N 1 0 123.159 0.554 40 0 ACABRO Cc1[nH+]cc(N)c(C)c1N 71256356 343551463 /nfs/dbraw/zinc/55/14/63/343551463.db2.gz LEMQVTVJYPORFL-UHFFFAOYSA-N 1 0 137.186 0.863 40 0 ACABRO C[C@H]1CSC2=C(C[NH2+]CC2)[C@@H]1O 71256264 343551495 /nfs/dbraw/zinc/55/14/95/343551495.db2.gz BSCBDNQTXGVUDT-IMTBSYHQSA-N 1 0 185.292 0.978 40 0 ACABRO Cc1cc(N)c(C)c(N)[nH+]1 71256353 343551542 /nfs/dbraw/zinc/55/15/42/343551542.db2.gz OJHUGMJOXNCFNY-UHFFFAOYSA-N 1 0 137.186 0.863 40 0 ACABRO CC(C)[N@@H+]1CCN[C@H](C)C1 71495320 343554065 /nfs/dbraw/zinc/55/40/65/343554065.db2.gz YACAUMLIXMVUBX-MRVPVSSYSA-N 1 0 142.246 0.689 40 0 in-vitro ACABRO C[C@](O)(C[NH3+])c1cccnc1 71494347 343554233 /nfs/dbraw/zinc/55/42/33/343554233.db2.gz BGVQBXUOCRUYHK-QMMMGPOBSA-N 1 0 152.197 0.248 40 0 ACABRO CC(C)[N@@H+]1CCN[C@@H](C)C1 71495321 343554247 /nfs/dbraw/zinc/55/42/47/343554247.db2.gz YACAUMLIXMVUBX-QMMMGPOBSA-N 1 0 142.246 0.689 40 0 in-vitro ACABRO C[NH2+][C@H]1CCC=CO1 71617895 343557081 /nfs/dbraw/zinc/55/70/81/343557081.db2.gz UXHCQWWDDNVDBR-ZCFIWIBFSA-N 1 0 113.160 0.856 40 0 ACABRO C[C@H]([NH3+])c1cc(O)ccc1CO 71614717 343557123 /nfs/dbraw/zinc/55/71/23/343557123.db2.gz QPJQCDIYLLXZGG-LURJTMIESA-N 1 0 167.208 0.904 40 0 ACABRO C[NH2+][C@@H]1CCC=CO1 71617893 343557181 /nfs/dbraw/zinc/55/71/81/343557181.db2.gz UXHCQWWDDNVDBR-LURJTMIESA-N 1 0 113.160 0.856 40 0 ACABRO CC1(C)C[NH2+]CC[NH2+]C1 71788798 343558378 /nfs/dbraw/zinc/55/83/78/343558378.db2.gz MPEHMHGIZSYABM-UHFFFAOYSA-N 1 0 128.219 0.205 40 0 ACABRO Cn1cnnc1[C@H]1CCC[N@H+](C)C1 72187736 343559937 /nfs/dbraw/zinc/55/99/37/343559937.db2.gz WZGIDALOLAVDNK-QMMMGPOBSA-N 1 0 180.255 0.624 40 0 ACABRO Cn1cnnc1[C@@H]1CCC[N@H+](C)C1 72187735 343560168 /nfs/dbraw/zinc/56/01/68/343560168.db2.gz WZGIDALOLAVDNK-MRVPVSSYSA-N 1 0 180.255 0.624 40 0 ACABRO C[C@H]1CN(Cc2cncs2)CC[NH2+]1 72203319 343561474 /nfs/dbraw/zinc/56/14/74/343561474.db2.gz YULFUWBRVDLQQP-QMMMGPOBSA-N 1 0 197.307 0.937 40 0 ACABRO C[C@H]1C[NH2+]CCN1Cc1cncs1 72203317 343561503 /nfs/dbraw/zinc/56/15/03/343561503.db2.gz LTCWXQWDPXVIGY-QMMMGPOBSA-N 1 0 197.307 0.937 40 0 ACABRO Cc1nccnc1OC[C@H]1CCC[NH2+]1 72202965 343561622 /nfs/dbraw/zinc/56/16/22/343561622.db2.gz VJLSUZWATAMOER-SECBINFHSA-N 1 0 193.250 0.916 40 0 ACABRO Cc1cc([C@H](O)CC[NH3+])n(C)n1 72206722 343561926 /nfs/dbraw/zinc/56/19/26/343561926.db2.gz YZKPBPHPRGXYRZ-MRVPVSSYSA-N 1 0 169.228 0.111 40 0 ACABRO Cc1cc([C@H](O)CC[NH3+])nn1C 72206720 343561978 /nfs/dbraw/zinc/56/19/78/343561978.db2.gz KDPHUORZONANIW-MRVPVSSYSA-N 1 0 169.228 0.111 40 0 ACABRO Cc1cc([C@@H](O)CC[NH3+])nn1C 72206721 343562016 /nfs/dbraw/zinc/56/20/16/343562016.db2.gz KDPHUORZONANIW-QMMMGPOBSA-N 1 0 169.228 0.111 40 0 ACABRO C[C@H]1CC(CO)C[C@@H](C)[NH2+]1 72206923 343562062 /nfs/dbraw/zinc/56/20/62/343562062.db2.gz DEAMSLZUEGXIFC-DHBOJHSNSA-N 1 0 143.230 0.755 40 0 ACABRO CNC(=O)C[C@@H](C)[C@H]1CCCC[NH2+]1 72208215 343562399 /nfs/dbraw/zinc/56/23/99/343562399.db2.gz LFUUZWSVQOMCLZ-RKDXNWHRSA-N 1 0 184.283 0.901 40 0 ACABRO C[C@H](CC(=O)N(C)C)[C@@H]1CCC[NH2+]1 72208197 343562405 /nfs/dbraw/zinc/56/24/05/343562405.db2.gz HTTJYNJAVWVPCE-BDAKNGLRSA-N 1 0 184.283 0.853 40 0 ACABRO CNC(=O)C[C@@H](C)[C@H]1CCC[NH2+]C1 72208235 343562408 /nfs/dbraw/zinc/56/24/08/343562408.db2.gz QNRNVQQUCCKWHO-BDAKNGLRSA-N 1 0 184.283 0.758 40 0 ACABRO CNC(=O)CC[C@@H]([NH3+])C(C)C 72208124 343562419 /nfs/dbraw/zinc/56/24/19/343562419.db2.gz GWIZJCSLRPEODK-SSDOTTSWSA-N 1 0 158.245 0.496 40 0 ACABRO CNC(=O)C[C@@H](C)[C@H]1CCC[NH2+]1 72208193 343562437 /nfs/dbraw/zinc/56/24/37/343562437.db2.gz GVXPSYKSNDWJEC-HTQZYQBOSA-N 1 0 170.256 0.511 40 0 ACABRO CNC(=O)C[C@H](C)[C@@H]1CCC[NH2+]1 72208190 343562444 /nfs/dbraw/zinc/56/24/44/343562444.db2.gz GVXPSYKSNDWJEC-YUMQZZPRSA-N 1 0 170.256 0.511 40 0 ACABRO CNC(=O)C[C@H](C)[C@H]1CCC[NH2+]C1 72208234 343562462 /nfs/dbraw/zinc/56/24/62/343562462.db2.gz QNRNVQQUCCKWHO-IUCAKERBSA-N 1 0 184.283 0.758 40 0 ACABRO CNC(=O)C[C@H](C)[C@@H](C)[NH3+] 72208148 343562471 /nfs/dbraw/zinc/56/24/71/343562471.db2.gz LDMSWPARUFWQGE-NTSWFWBYSA-N 1 0 144.218 0.106 40 0 ACABRO CNC(=O)C[C@@H](C)[C@@H]([NH3+])C(C)C 72208172 343562475 /nfs/dbraw/zinc/56/24/75/343562475.db2.gz CJJHNJKBRHOINR-APPZFPTMSA-N 1 0 172.272 0.742 40 0 ACABRO CNC(=O)C[C@H](C)[C@@H]([NH3+])C(C)C 72208170 343562477 /nfs/dbraw/zinc/56/24/77/343562477.db2.gz CJJHNJKBRHOINR-CBAPKCEASA-N 1 0 172.272 0.742 40 0 ACABRO CNC(=O)CC[C@H]([NH3+])C(C)C 72208125 343562481 /nfs/dbraw/zinc/56/24/81/343562481.db2.gz GWIZJCSLRPEODK-ZETCQYMHSA-N 1 0 158.245 0.496 40 0 ACABRO CC(C)[C@@H]([NH3+])CCC(=O)N(C)C 72208127 343562502 /nfs/dbraw/zinc/56/25/02/343562502.db2.gz PQECWDUIYFUCTB-QMMMGPOBSA-N 1 0 172.272 0.838 40 0 ACABRO CNC(=O)C[C@H](C)[C@@H]1CCC[NH2+]C1 72208232 343562507 /nfs/dbraw/zinc/56/25/07/343562507.db2.gz QNRNVQQUCCKWHO-DTWKUNHWSA-N 1 0 184.283 0.758 40 0 ACABRO CNC(=O)C[C@@H](C)[C@@H](C)[NH3+] 72208149 343562517 /nfs/dbraw/zinc/56/25/17/343562517.db2.gz LDMSWPARUFWQGE-PHDIDXHHSA-N 1 0 144.218 0.106 40 0 ACABRO CNC(=O)C[C@H](C)[C@H](C)[NH3+] 72208150 343562523 /nfs/dbraw/zinc/56/25/23/343562523.db2.gz LDMSWPARUFWQGE-WDSKDSINSA-N 1 0 144.218 0.106 40 0 ACABRO CNC(=O)C[C@@H](C)[C@@H]1CCCC[NH2+]1 72208213 343562525 /nfs/dbraw/zinc/56/25/25/343562525.db2.gz LFUUZWSVQOMCLZ-BDAKNGLRSA-N 1 0 184.283 0.901 40 0 ACABRO CNC(=O)C[C@@H](C)[C@@H]1CCC[NH2+]1 72208191 343562539 /nfs/dbraw/zinc/56/25/39/343562539.db2.gz GVXPSYKSNDWJEC-SFYZADRCSA-N 1 0 170.256 0.511 40 0 ACABRO CNC(=O)C[C@@H](C)[C@H](C)[NH3+] 72208151 343562565 /nfs/dbraw/zinc/56/25/65/343562565.db2.gz LDMSWPARUFWQGE-RITPCOANSA-N 1 0 144.218 0.106 40 0 ACABRO CNC(=O)CC[C@H]1CCC[NH2+]1 72208133 343562568 /nfs/dbraw/zinc/56/25/68/343562568.db2.gz VWZFSSRUHKDCLC-SSDOTTSWSA-N 1 0 156.229 0.265 40 0 ACABRO C[C@H](CC(=O)N(C)C)[C@H]1CCC[NH2+]1 72208199 343562588 /nfs/dbraw/zinc/56/25/88/343562588.db2.gz HTTJYNJAVWVPCE-RKDXNWHRSA-N 1 0 184.283 0.853 40 0 ACABRO CNC(=O)C[C@H](C)[C@H]([NH3+])C(C)C 72208171 343562593 /nfs/dbraw/zinc/56/25/93/343562593.db2.gz CJJHNJKBRHOINR-IONNQARKSA-N 1 0 172.272 0.742 40 0 ACABRO CNC(=O)c1conc1[C@@H](C)[NH3+] 72208397 343562595 /nfs/dbraw/zinc/56/25/95/343562595.db2.gz FEAJXOKUJQXUBF-SCSAIBSYSA-N 1 0 169.184 0.054 40 0 ACABRO CNC(=O)C[C@@H](C)[C@@H]1CCC[NH2+]C1 72208233 343562604 /nfs/dbraw/zinc/56/26/04/343562604.db2.gz QNRNVQQUCCKWHO-RKDXNWHRSA-N 1 0 184.283 0.758 40 0 ACABRO CN(C)C(=O)CC[C@@H]1CCC[NH2+]1 72208136 343562626 /nfs/dbraw/zinc/56/26/26/343562626.db2.gz IULJKUPDLSUEPX-QMMMGPOBSA-N 1 0 170.256 0.607 40 0 ACABRO CC(C)[C@H]([NH3+])CCC(=O)N(C)C 72208126 343562634 /nfs/dbraw/zinc/56/26/34/343562634.db2.gz PQECWDUIYFUCTB-MRVPVSSYSA-N 1 0 172.272 0.838 40 0 ACABRO CNC(=O)C[C@@H](C)[C@H]([NH3+])C(C)C 72208173 343562652 /nfs/dbraw/zinc/56/26/52/343562652.db2.gz CJJHNJKBRHOINR-VXNVDRBHSA-N 1 0 172.272 0.742 40 0 ACABRO CN(C)C(=O)CC[C@H]1CCC[NH2+]1 72208137 343562672 /nfs/dbraw/zinc/56/26/72/343562672.db2.gz IULJKUPDLSUEPX-MRVPVSSYSA-N 1 0 170.256 0.607 40 0 ACABRO CNC(=O)C[C@H](C)[C@H]1CCC[NH2+]1 72208192 343562700 /nfs/dbraw/zinc/56/27/00/343562700.db2.gz GVXPSYKSNDWJEC-JGVFFNPUSA-N 1 0 170.256 0.511 40 0 ACABRO CNC(=O)c1conc1[C@@H]([NH3+])C(C)C 72208410 343562867 /nfs/dbraw/zinc/56/28/67/343562867.db2.gz YZWAOQPBRBAMGH-ZETCQYMHSA-N 1 0 197.238 0.690 40 0 ACABRO [NH3+][C@H]1C[C@@H]1[C@H]1CCCO1 72208831 343562866 /nfs/dbraw/zinc/56/28/66/343562866.db2.gz NXTPBKOURBYXFN-LYFYHCNISA-N 1 0 127.187 0.513 40 0 ACABRO C[C@H](O)[C@@H]1CC(F)(F)C[NH2+]1 72208860 343562825 /nfs/dbraw/zinc/56/28/25/343562825.db2.gz GQEJHVTVPJPMRW-WHFBIAKZSA-N 1 0 151.156 0.364 40 0 ACABRO CC[C@H](O)[C@H]([NH3+])C(C)C 72208934 343562828 /nfs/dbraw/zinc/56/28/28/343562828.db2.gz NCVQJHWZYWTJHX-NKWVEPMBSA-N 1 0 131.219 0.741 40 0 ACABRO CC[C@@H](O)[C@H]([NH3+])C(C)C 72208935 343562859 /nfs/dbraw/zinc/56/28/59/343562859.db2.gz NCVQJHWZYWTJHX-RNFRBKRXSA-N 1 0 131.219 0.741 40 0 ACABRO CC[C@H](O)[C@H]1CCC[NH2+]C1 72208969 343562879 /nfs/dbraw/zinc/56/28/79/343562879.db2.gz BKPBAUVSSIWBHM-YUMQZZPRSA-N 1 0 143.230 0.757 40 0 ACABRO C[C@H]([NH3+])C(=O)C(C)(C)C 72208886 343562907 /nfs/dbraw/zinc/56/29/07/343562907.db2.gz KIRDOBGZMYZADK-YFKPBYRVSA-N 1 0 129.203 0.949 40 0 ACABRO CC[C@H](O)[C@@H]([NH3+])C(C)C 72208936 343562921 /nfs/dbraw/zinc/56/29/21/343562921.db2.gz NCVQJHWZYWTJHX-BQBZGAKWSA-N 1 0 131.219 0.741 40 0 ACABRO CNC(=O)c1conc1[C@H]([NH3+])C(C)C 72208411 343562946 /nfs/dbraw/zinc/56/29/46/343562946.db2.gz YZWAOQPBRBAMGH-SSDOTTSWSA-N 1 0 197.238 0.690 40 0 ACABRO CCC(=O)[C@@H]([NH3+])C(C)C 72208885 343562954 /nfs/dbraw/zinc/56/29/54/343562954.db2.gz QDKQUZGTROWGGW-ZETCQYMHSA-N 1 0 129.203 0.949 40 0 ACABRO C[C@H]([NH3+])c1nocc1C(=O)N(C)C 72208398 343562983 /nfs/dbraw/zinc/56/29/83/343562983.db2.gz CLMKJMGXQYVXRK-YFKPBYRVSA-N 1 0 183.211 0.396 40 0 ACABRO CNC(=O)c1conc1[C@@H]1CCC[NH2+]1 72208420 343562990 /nfs/dbraw/zinc/56/29/90/343562990.db2.gz XZSOWVOEVZLYNR-ZETCQYMHSA-N 1 0 195.222 0.459 40 0 ACABRO C[C@H](O)[C@H]1CC(F)(F)C[NH2+]1 72208862 343562996 /nfs/dbraw/zinc/56/29/96/343562996.db2.gz GQEJHVTVPJPMRW-CRCLSJGQSA-N 1 0 151.156 0.364 40 0 ACABRO [NH3+][C@H]1C[C@H]1[C@@H]1CCCO1 72208830 343563009 /nfs/dbraw/zinc/56/30/09/343563009.db2.gz NXTPBKOURBYXFN-VQVTYTSYSA-N 1 0 127.187 0.513 40 0 ACABRO CC[C@@H](O)[C@@H]1CCC[NH2+]C1 72208968 343563026 /nfs/dbraw/zinc/56/30/26/343563026.db2.gz BKPBAUVSSIWBHM-HTQZYQBOSA-N 1 0 143.230 0.757 40 0 ACABRO [NH3+][C@H]1C[C@H]1[C@H]1CCCO1 72208829 343563108 /nfs/dbraw/zinc/56/31/08/343563108.db2.gz NXTPBKOURBYXFN-DSYKOEDSSA-N 1 0 127.187 0.513 40 0 ACABRO C[C@H](O)[C@@H]1C[C@H](F)C[NH2+]1 72208848 343563112 /nfs/dbraw/zinc/56/31/12/343563112.db2.gz PEWJKGJOICHTCR-ZLUOBGJFSA-N 1 0 133.166 0.067 40 0 ACABRO C[C@@H](O)[C@@H]1C[C@H](F)C[NH2+]1 72208849 343563114 /nfs/dbraw/zinc/56/31/14/343563114.db2.gz PEWJKGJOICHTCR-SRQIZXRXSA-N 1 0 133.166 0.067 40 0 ACABRO CC[C@@H](O)[C@H]1CCC[NH2+]C1 72208970 343563119 /nfs/dbraw/zinc/56/31/19/343563119.db2.gz BKPBAUVSSIWBHM-JGVFFNPUSA-N 1 0 143.230 0.757 40 0 ACABRO CCC(=O)[C@H]([NH3+])C(C)C 72208884 343563123 /nfs/dbraw/zinc/56/31/23/343563123.db2.gz QDKQUZGTROWGGW-SSDOTTSWSA-N 1 0 129.203 0.949 40 0 ACABRO C[C@@H](O)[C@H]1C[C@H](F)C[NH2+]1 72208851 343563134 /nfs/dbraw/zinc/56/31/34/343563134.db2.gz PEWJKGJOICHTCR-NGJCXOISSA-N 1 0 133.166 0.067 40 0 ACABRO [NH3+][C@H]1C[C@@H]1[C@@H]1CCCO1 72208832 343563136 /nfs/dbraw/zinc/56/31/36/343563136.db2.gz NXTPBKOURBYXFN-ACZMJKKPSA-N 1 0 127.187 0.513 40 0 ACABRO CC[C@H](O)[C@@H]1CCC[NH2+]C1 72208967 343563150 /nfs/dbraw/zinc/56/31/50/343563150.db2.gz BKPBAUVSSIWBHM-SFYZADRCSA-N 1 0 143.230 0.757 40 0 ACABRO C[C@H](O)[C@H]1C[C@H](F)C[NH2+]1 72208850 343563153 /nfs/dbraw/zinc/56/31/53/343563153.db2.gz PEWJKGJOICHTCR-HCWXCVPCSA-N 1 0 133.166 0.067 40 0 ACABRO [NH3+]C[C@@H]1C[C@@H]2C=C[C@H]1O2 72210486 343563327 /nfs/dbraw/zinc/56/33/27/343563327.db2.gz OUUFJVPPPLAXOC-LYFYHCNISA-N 1 0 125.171 0.289 40 0 ACABRO C[C@H](C(N)=[NH2+])C1CC1 72209836 343563414 /nfs/dbraw/zinc/56/34/14/343563414.db2.gz QTAHMYBLQCCJSD-BYPYZUCNSA-N 1 0 112.176 0.968 40 0 in-vitro ACABRO C[C@H]1C[C@H]1C[N@@H+]1CCCNCC1 72209960 343563435 /nfs/dbraw/zinc/56/34/35/343563435.db2.gz UFTQHKQJHVWNQM-UWVGGRQHSA-N 1 0 168.284 0.938 40 0 ACABRO CC(C)n1nccc1CC[NH3+] 72209717 343563554 /nfs/dbraw/zinc/56/35/54/343563554.db2.gz PFPLMCMBOOYOOA-UHFFFAOYSA-N 1 0 153.229 0.965 40 0 ACABRO [NH3+]C[C@@H]1C[C@H]2C=C[C@@H]1O2 72210485 343563656 /nfs/dbraw/zinc/56/36/56/343563656.db2.gz OUUFJVPPPLAXOC-XVMARJQXSA-N 1 0 125.171 0.289 40 0 ACABRO C[C@H]1C[C@@H]1C[N@@H+]1CCCNCC1 72209958 343563701 /nfs/dbraw/zinc/56/37/01/343563701.db2.gz UFTQHKQJHVWNQM-VHSXEESVSA-N 1 0 168.284 0.938 40 0 ACABRO CC[C@H](C)[C@@H](C[NH3+])CO 72210237 343563846 /nfs/dbraw/zinc/56/38/46/343563846.db2.gz WBHVSOMGZMDOHJ-BQBZGAKWSA-N 1 0 131.219 0.600 40 0 ACABRO Cc1c([C@H](C)OCC[NH3+])cnn1C 72219912 343564893 /nfs/dbraw/zinc/56/48/93/343564893.db2.gz YWVYAWDJMASCQQ-QMMMGPOBSA-N 1 0 183.255 0.765 40 0 ACABRO CCn1cc([C@@H](C)OCC[NH3+])cn1 72219923 343564636 /nfs/dbraw/zinc/56/46/36/343564636.db2.gz ZHXIGQGTCCGSFG-MRVPVSSYSA-N 1 0 183.255 0.939 40 0 ACABRO Cc1cc(NC(=O)CC[NH3+])n(C)n1 72220451 343564742 /nfs/dbraw/zinc/56/47/42/343564742.db2.gz ZMHZXWCSRKCCHG-UHFFFAOYSA-N 1 0 182.227 0.016 40 0 ACABRO C[NH2+]CCN1CCO[C@H](C(C)C)C1 72220371 343564729 /nfs/dbraw/zinc/56/47/29/343564729.db2.gz OBDFHTRYOOKRBU-JTQLQIEISA-N 1 0 186.299 0.563 40 0 ACABRO CC(C)[C@@H]1CN(C(N)=[NH2+])CCO1 72220365 343564736 /nfs/dbraw/zinc/56/47/36/343564736.db2.gz KXNASWWIZICNFC-ZETCQYMHSA-N 1 0 171.244 0.237 40 0 ACABRO CC(C)[C@@H]1CN(CC[NH3+])CCO1 72220367 343564752 /nfs/dbraw/zinc/56/47/52/343564752.db2.gz XSNGEEZASNYMAE-VIFPVBQESA-N 1 0 172.272 0.302 40 0 ACABRO Cc1c([C@@H](C)OCC[NH3+])cnn1C 72219911 343564829 /nfs/dbraw/zinc/56/48/29/343564829.db2.gz YWVYAWDJMASCQQ-MRVPVSSYSA-N 1 0 183.255 0.765 40 0 ACABRO Cc1cc(NC(=O)CCC[NH3+])n(C)n1 72220452 343564837 /nfs/dbraw/zinc/56/48/37/343564837.db2.gz DHCHGNMVCOXZGX-UHFFFAOYSA-N 1 0 196.254 0.406 40 0 ACABRO Cc1cc([C@H](C)[NH3+])cnc1N 72222047 343565252 /nfs/dbraw/zinc/56/52/52/343565252.db2.gz OFJYOPZFQVSQTD-LURJTMIESA-N 1 0 151.213 0.992 40 0 ACABRO Cc1cc(CCO)c[nH+]c1N 72222055 343565290 /nfs/dbraw/zinc/56/52/90/343565290.db2.gz LIINEBLAARBFDX-UHFFFAOYSA-N 1 0 152.197 0.507 40 0 ACABRO Cc1cc([C@@H](C)[NH3+])cnc1N 72222046 343565326 /nfs/dbraw/zinc/56/53/26/343565326.db2.gz OFJYOPZFQVSQTD-ZCFIWIBFSA-N 1 0 151.213 0.992 40 0 ACABRO Cc1cc(N)ncc1[C@@H](C)[NH3+] 72223085 343565510 /nfs/dbraw/zinc/56/55/10/343565510.db2.gz BUAFUVGBYSOVPD-ZCFIWIBFSA-N 1 0 151.213 0.992 40 0 ACABRO Cc1cc(N)ncc1[C@H](C)[NH3+] 72223086 343565546 /nfs/dbraw/zinc/56/55/46/343565546.db2.gz BUAFUVGBYSOVPD-LURJTMIESA-N 1 0 151.213 0.992 40 0 ACABRO Cc1cc(N)[nH+]cc1CCO 72223094 343565700 /nfs/dbraw/zinc/56/57/00/343565700.db2.gz BKAMABBHXGGZDV-UHFFFAOYSA-N 1 0 152.197 0.507 40 0 ACABRO Cc1cc(=O)[nH]cc1C[NH3+] 72223753 343565736 /nfs/dbraw/zinc/56/57/36/343565736.db2.gz UPQWSXDPJGLVLD-UHFFFAOYSA-N 1 0 138.170 0.554 40 0 ACABRO Cc1cc(N(C)C)ncc1C[NH3+] 72223100 343565776 /nfs/dbraw/zinc/56/57/76/343565776.db2.gz FETCVQKXBKASKS-UHFFFAOYSA-N 1 0 165.240 0.915 40 0 ACABRO Cc1cc(N(C)C)[nH+]cc1CCO 72223119 343565806 /nfs/dbraw/zinc/56/58/06/343565806.db2.gz YSHUUKVPRRWTLQ-UHFFFAOYSA-N 1 0 180.251 0.991 40 0 ACABRO Cc1[nH+]c(N)ccc1CCO 72224137 343566070 /nfs/dbraw/zinc/56/60/70/343566070.db2.gz DAYMTMPLOXEATC-UHFFFAOYSA-N 1 0 152.197 0.507 40 0 ACABRO Cc1nc(N)ccc1[C@@H](C)[NH3+] 72224128 343566095 /nfs/dbraw/zinc/56/60/95/343566095.db2.gz FFRFVZUHCWSBLZ-RXMQYKEDSA-N 1 0 151.213 0.992 40 0 ACABRO Cc1nc(N)ccc1[C@H](C)[NH3+] 72224129 343566190 /nfs/dbraw/zinc/56/61/90/343566190.db2.gz FFRFVZUHCWSBLZ-YFKPBYRVSA-N 1 0 151.213 0.992 40 0 ACABRO Cc1cc[nH]c(=O)c1C[NH3+] 72226558 343566775 /nfs/dbraw/zinc/56/67/75/343566775.db2.gz IIIRDTYAEMMSMY-UHFFFAOYSA-N 1 0 138.170 0.142 40 0 ACABRO CCn1nc(C)cc1COCC[NH3+] 72226669 343566790 /nfs/dbraw/zinc/56/67/90/343566790.db2.gz SBVXYFSEMXTTAT-UHFFFAOYSA-N 1 0 183.255 0.687 40 0 ACABRO CCc1nnc2n1C[C@H](C[NH2+]C)CC2 72226598 343566821 /nfs/dbraw/zinc/56/68/21/343566821.db2.gz VXTWAJWDBOKEMM-QMMMGPOBSA-N 1 0 194.282 0.622 40 0 ACABRO Cc1[nH]c(=O)c(C[NH3+])c2c1CCC2 72226588 343566956 /nfs/dbraw/zinc/56/69/56/343566956.db2.gz MKSGWRDQGIZIFA-UHFFFAOYSA-N 1 0 178.235 0.631 40 0 ACABRO Cc1ccc([C@H](C)[NH3+])c(=O)[nH]1 72226569 343566988 /nfs/dbraw/zinc/56/69/88/343566988.db2.gz IYAJHYAYQAHJGA-LURJTMIESA-N 1 0 152.197 0.703 40 0 ACABRO Cc1ccc([C@@H](C)[NH3+])c(=O)[nH]1 72226568 343567048 /nfs/dbraw/zinc/56/70/48/343567048.db2.gz IYAJHYAYQAHJGA-ZCFIWIBFSA-N 1 0 152.197 0.703 40 0 ACABRO Cc1[nH+]c(N)ccc1O 72230902 343567063 /nfs/dbraw/zinc/56/70/63/343567063.db2.gz GCMAADAQDHYREX-UHFFFAOYSA-N 1 0 124.143 0.678 40 0 ACABRO Cc1nc(C[NH3+])nc2c1cnn2C 72265798 343568026 /nfs/dbraw/zinc/56/80/26/343568026.db2.gz BKUWNYLZLKJGNC-UHFFFAOYSA-N 1 0 177.211 0.130 40 0 ACABRO Cc1cnn(C)c1C[C@@H](C)[NH3+] 72339742 343568972 /nfs/dbraw/zinc/56/89/72/343568972.db2.gz UIOIJSFSXLGAJI-SSDOTTSWSA-N 1 0 153.229 0.618 40 0 ACABRO Cc1cnn(C)c1C[C@H](C)[NH3+] 72339743 343569188 /nfs/dbraw/zinc/56/91/88/343569188.db2.gz UIOIJSFSXLGAJI-ZETCQYMHSA-N 1 0 153.229 0.618 40 0 ACABRO C[N@@H+]1CCC[C@H](Cn2cc(N)cn2)C1 72350733 343569391 /nfs/dbraw/zinc/56/93/91/343569391.db2.gz ZHIVBAWKAMMQIV-VIFPVBQESA-N 1 0 194.282 0.807 40 0 ACABRO C[N@@H+]1CC[C@@H](c2cc(CCO)n[nH]2)C1 72381208 343569457 /nfs/dbraw/zinc/56/94/57/343569457.db2.gz RVRLHNGALSSDAY-MRVPVSSYSA-N 1 0 195.266 0.364 40 0 ACABRO Cc1nc(C2C[NH+](C)C2)cc(=O)[nH]1 72381252 343569548 /nfs/dbraw/zinc/56/95/48/343569548.db2.gz HYPCKUFSZOPIKT-UHFFFAOYSA-N 1 0 179.223 0.520 40 0 ACABRO C[N@@H+]1CC[C@H](c2cc(CCO)n[nH]2)C1 72381207 343569636 /nfs/dbraw/zinc/56/96/36/343569636.db2.gz RVRLHNGALSSDAY-QMMMGPOBSA-N 1 0 195.266 0.364 40 0 ACABRO CN(C)c1ccnc([C@@H]2CCC[NH2+]2)n1 72343758 343569810 /nfs/dbraw/zinc/56/98/10/343569810.db2.gz SXHCHTMTUXUJCV-QMMMGPOBSA-N 1 0 192.266 0.967 40 0 ACABRO CN(C)c1ccnc([C@H]2CCC[NH2+]2)n1 72343759 343569939 /nfs/dbraw/zinc/56/99/39/343569939.db2.gz SXHCHTMTUXUJCV-MRVPVSSYSA-N 1 0 192.266 0.967 40 0 ACABRO CNC(=O)[C@@H]([NH2+]C)c1cccs1 72417700 343570966 /nfs/dbraw/zinc/57/09/66/343570966.db2.gz OWUVWSSWEIGDHQ-ZETCQYMHSA-N 1 0 184.264 0.755 40 0 ACABRO CNC(=O)[C@H]([NH2+]C)c1cccs1 72417701 343570994 /nfs/dbraw/zinc/57/09/94/343570994.db2.gz OWUVWSSWEIGDHQ-SSDOTTSWSA-N 1 0 184.264 0.755 40 0 ACABRO CC(C)Cn1cc(C[NH2+]CCO)cn1 73739737 343571110 /nfs/dbraw/zinc/57/11/10/343571110.db2.gz BYXCMCXZSGDXMB-UHFFFAOYSA-N 1 0 197.282 0.621 40 0 ACABRO Cc1cc(CN2CCC[C@@H]([NH3+])C2)[nH]n1 74245748 343571776 /nfs/dbraw/zinc/57/17/76/343571776.db2.gz RNMILGZZPSQHPY-SECBINFHSA-N 1 0 194.282 0.641 40 0 ACABRO CC(C)[C@H]([NH3+])c1cc(=O)[nH]cn1 74336239 343572152 /nfs/dbraw/zinc/57/21/52/343572152.db2.gz LHBDGPMPQZAVMU-QMMMGPOBSA-N 1 0 167.212 0.426 40 0 ACABRO CC(C)[C@@H]([NH3+])c1cc(=O)[nH]cn1 74336241 343572293 /nfs/dbraw/zinc/57/22/93/343572293.db2.gz LHBDGPMPQZAVMU-MRVPVSSYSA-N 1 0 167.212 0.426 40 0 ACABRO C[NH+]1CCC(C(=O)N2CCCC2)CC1 74707289 343572999 /nfs/dbraw/zinc/57/29/99/343572999.db2.gz VNXBMAJAOYPLGV-UHFFFAOYSA-N 1 0 196.294 0.951 40 0 ACABRO CC(C)NC(=O)C1CC[NH+](C)CC1 74707278 343573407 /nfs/dbraw/zinc/57/34/07/343573407.db2.gz KJOBFIKONZVKIG-UHFFFAOYSA-N 1 0 184.283 0.853 40 0 ACABRO C[NH+]1CCC(C(=O)NC2CC2)CC1 74707279 343573423 /nfs/dbraw/zinc/57/34/23/343573423.db2.gz OBLXIAMIGZDGJW-UHFFFAOYSA-N 1 0 182.267 0.607 40 0 ACABRO CCCNC(=O)C1CC[NH+](C)CC1 74707276 343573431 /nfs/dbraw/zinc/57/34/31/343573431.db2.gz GJXSGIQSFPOFQK-UHFFFAOYSA-N 1 0 184.283 0.854 40 0 ACABRO C[NH+]1CCC(CC(=O)NC2CC2)CC1 74920886 343574798 /nfs/dbraw/zinc/57/47/98/343574798.db2.gz QXYQZRBWKARYIJ-UHFFFAOYSA-N 1 0 196.294 0.997 40 0 ACABRO C[NH+](C)CCNC(=O)C1CCCC1 74921827 343574906 /nfs/dbraw/zinc/57/49/06/343574906.db2.gz ONLFUVDKYGTSET-UHFFFAOYSA-N 1 0 184.283 0.854 40 0 ACABRO C[C@@]1(O)CCC[C@@H]([NH3+])C1 75523338 343577092 /nfs/dbraw/zinc/57/70/92/343577092.db2.gz BOGDMYSQASBAPE-RNFRBKRXSA-N 1 0 129.203 0.639 40 0 ACABRO C[C@@]1(O)CCC[C@H]([NH3+])C1 75523332 343577287 /nfs/dbraw/zinc/57/72/87/343577287.db2.gz BOGDMYSQASBAPE-NKWVEPMBSA-N 1 0 129.203 0.639 40 0 ACABRO C[C@]1(O)CCC[C@H]([NH3+])C1 75523331 343577389 /nfs/dbraw/zinc/57/73/89/343577389.db2.gz BOGDMYSQASBAPE-BQBZGAKWSA-N 1 0 129.203 0.639 40 0 ACABRO C[C@]1(O)CCC[C@@H]([NH3+])C1 75523334 343577441 /nfs/dbraw/zinc/57/74/41/343577441.db2.gz BOGDMYSQASBAPE-RQJHMYQMSA-N 1 0 129.203 0.639 40 0 ACABRO C[C@H]1CCN(C)[C@H](C[NH3+])C1 75769068 343578339 /nfs/dbraw/zinc/57/83/39/343578339.db2.gz SQAOMMIAXLVXMC-YUMQZZPRSA-N 1 0 142.246 0.675 40 0 in-vitro ACABRO CCc1nc2c(o1)C[NH2+]CC2 76589396 343579468 /nfs/dbraw/zinc/57/94/68/343579468.db2.gz WXJDVIIDVHCKPG-UHFFFAOYSA-N 1 0 152.197 0.883 40 0 ACABRO CCc1nc2c([nH]1)C[NH2+]CC2 76589226 343579565 /nfs/dbraw/zinc/57/95/65/343579565.db2.gz AGKQGPBYBOHGOV-UHFFFAOYSA-N 1 0 151.213 0.618 40 0 ACABRO C[NH2+]CC(=O)NCCC(C)(C)C 77265072 343580543 /nfs/dbraw/zinc/58/05/43/343580543.db2.gz PAASHEFVNAJYGW-UHFFFAOYSA-N 1 0 172.272 0.758 40 0 ACABRO CCCC(=O)N1C[C@H]2CC[NH2+][C@H]2C1 77453469 343581355 /nfs/dbraw/zinc/58/13/55/343581355.db2.gz QLGOSHDWXCKGPW-BDAKNGLRSA-N 1 0 182.267 0.607 40 0 ACABRO CC(C)NC(=O)N1C[C@H]2CC[NH2+][C@H]2C1 77439473 343581409 /nfs/dbraw/zinc/58/14/09/343581409.db2.gz APOQRLUYLWBACE-BDAKNGLRSA-N 1 0 197.282 0.398 40 0 ACABRO Cc1ccc(CC[NH3+])[nH]1 78405670 343582666 /nfs/dbraw/zinc/58/26/66/343582666.db2.gz YEDBINFTIHWNHO-UHFFFAOYSA-N 1 0 124.187 0.824 40 0 ACABRO Cc1ccc(CC[NH3+])n1C 78405672 343582751 /nfs/dbraw/zinc/58/27/51/343582751.db2.gz WMWPQKVRSROSNH-UHFFFAOYSA-N 1 0 138.214 0.835 40 0 ACABRO CCOC(=O)CC1C[NH2+]C1 78737849 343584644 /nfs/dbraw/zinc/58/46/44/343584644.db2.gz SWLOGUOQYIIALV-UHFFFAOYSA-N 1 0 143.186 0.159 40 0 ACABRO C[N@@H+]1CCC[C@@H]1COCCO 79390579 343586801 /nfs/dbraw/zinc/58/68/01/343586801.db2.gz AHFWNAIOFRCEGY-MRVPVSSYSA-N 1 0 159.229 0.090 40 0 ACABRO C[N@@H+]1CCC[C@H]1COCCO 79390580 343586905 /nfs/dbraw/zinc/58/69/05/343586905.db2.gz AHFWNAIOFRCEGY-QMMMGPOBSA-N 1 0 159.229 0.090 40 0 ACABRO C[N@@H+]1CCC[C@H](OCCO)C1 79390594 343587055 /nfs/dbraw/zinc/58/70/55/343587055.db2.gz OADFDQNTYDWWHN-QMMMGPOBSA-N 1 0 159.229 0.090 40 0 ACABRO CC(C)[N@H+](CCO)[C@@H]1CCN(C)C1 79406003 343587622 /nfs/dbraw/zinc/58/76/22/343587622.db2.gz AQGYFRHEUBCAJP-SNVBAGLBSA-N 1 0 186.299 0.393 40 0 ACABRO CN1CCC[C@H]([N@H+](CCO)C2CC2)C1 79406109 343587647 /nfs/dbraw/zinc/58/76/47/343587647.db2.gz WPJZGKOVTOFFEM-NSHDSACASA-N 1 0 198.310 0.537 40 0 ACABRO CN(CCO)C[C@@H]1CCC[N@@H+]1C 79405862 343587676 /nfs/dbraw/zinc/58/76/76/343587676.db2.gz SCVKPRVVDWCNGZ-VIFPVBQESA-N 1 0 172.272 0.005 40 0 ACABRO CC(C)[C@H]([NH3+])C(=O)N1CCCC(=O)C1 79391908 343587690 /nfs/dbraw/zinc/58/76/90/343587690.db2.gz PYHXQEQOHAEJMW-VIFPVBQESA-N 1 0 198.266 0.161 40 0 ACABRO CN1CC[C@@H]([N@H+](CCO)C2CC2)C1 79406085 343587695 /nfs/dbraw/zinc/58/76/95/343587695.db2.gz ZBKIAJLPTSNQOW-SNVBAGLBSA-N 1 0 184.283 0.147 40 0 ACABRO CN(CCO)C[C@H]1CCCC[N@@H+]1C 79405867 343587702 /nfs/dbraw/zinc/58/77/02/343587702.db2.gz VFRBUMDLQLLRJP-SNVBAGLBSA-N 1 0 186.299 0.395 40 0 ACABRO CN(C)[C@H]1CCCC[C@@H]1[NH2+]CCO 79405833 343587737 /nfs/dbraw/zinc/58/77/37/343587737.db2.gz BAALHHIHXVSXPP-UWVGGRQHSA-N 1 0 186.299 0.441 40 0 ACABRO CN(C)[C@@H]1CCCC[C@@H]1[NH2+]CCO 79405825 343587774 /nfs/dbraw/zinc/58/77/74/343587774.db2.gz BAALHHIHXVSXPP-VHSXEESVSA-N 1 0 186.299 0.441 40 0 ACABRO CN1CC[C@H]([N@H+](CCO)C2CC2)C1 79406082 343587817 /nfs/dbraw/zinc/58/78/17/343587817.db2.gz ZBKIAJLPTSNQOW-JTQLQIEISA-N 1 0 184.283 0.147 40 0 ACABRO CC(C)[C@H]([NH3+])C(=O)N1CCC(=O)CC1 79391909 343587844 /nfs/dbraw/zinc/58/78/44/343587844.db2.gz YHNICGXQGUBSOX-VIFPVBQESA-N 1 0 198.266 0.161 40 0 ACABRO CN1CC[C@H](C[N@H+](CCO)C2CC2)C1 79406098 343587901 /nfs/dbraw/zinc/58/79/01/343587901.db2.gz HQMZCWZUCKOTLC-JTQLQIEISA-N 1 0 198.310 0.395 40 0 ACABRO C[NH+](C)[C@@H]1CCCN(CCO)C1 79418441 343587969 /nfs/dbraw/zinc/58/79/69/343587969.db2.gz ZJGSMRAQZANENX-SECBINFHSA-N 1 0 172.272 0.005 40 0 ACABRO CC(C)[N@H+](CCO)[C@H]1CCN(C)C1 79406012 343587988 /nfs/dbraw/zinc/58/79/88/343587988.db2.gz AQGYFRHEUBCAJP-JTQLQIEISA-N 1 0 186.299 0.393 40 0 ACABRO C[NH+](C)C1CCC(OCCO)CC1 79390606 343588028 /nfs/dbraw/zinc/58/80/28/343588028.db2.gz JMORDBQGSLRVSA-UHFFFAOYSA-N 1 0 187.283 0.868 40 0 ACABRO CN(C)[C@@H]1CCCC[C@H]1[NH2+]CCO 79405837 343588065 /nfs/dbraw/zinc/58/80/65/343588065.db2.gz BAALHHIHXVSXPP-NXEZZACHSA-N 1 0 186.299 0.441 40 0 ACABRO CN1CC[C@@H](C[N@H+](CCO)C2CC2)C1 79406101 343588070 /nfs/dbraw/zinc/58/80/70/343588070.db2.gz HQMZCWZUCKOTLC-SNVBAGLBSA-N 1 0 198.310 0.395 40 0 ACABRO CN(C[C@H]1CCC[N@@H+]1CCO)C1CC1 79418894 343588232 /nfs/dbraw/zinc/58/82/32/343588232.db2.gz VSQQAFZYTYJEEV-LLVKDONJSA-N 1 0 198.310 0.537 40 0 ACABRO CN(CC[NH3+])Cc1cncs1 79422012 343588244 /nfs/dbraw/zinc/58/82/44/343588244.db2.gz QMOIPTZLZIWYBD-UHFFFAOYSA-N 1 0 171.269 0.534 40 0 ACABRO CN(C)C[C@H]1CCCC[N@@H+]1CCO 79418449 343588254 /nfs/dbraw/zinc/58/82/54/343588254.db2.gz HZNJODZTKJFTKM-SNVBAGLBSA-N 1 0 186.299 0.395 40 0 ACABRO C[N@H+](C1CC1)C1CCN(CCO)CC1 79418913 343588269 /nfs/dbraw/zinc/58/82/69/343588269.db2.gz YMTMCRIJWBEAQL-UHFFFAOYSA-N 1 0 198.310 0.537 40 0 ACABRO C[C@H]([NH3+])C(=O)NCc1cncs1 79422157 343588280 /nfs/dbraw/zinc/58/82/80/343588280.db2.gz JRQHICDFHDXDAW-YFKPBYRVSA-N 1 0 185.252 0.107 40 0 ACABRO C[N@H+](C1CC1)[C@H]1CCCN(CCO)C1 79418909 343588284 /nfs/dbraw/zinc/58/82/84/343588284.db2.gz BVRBGLIDWYVYKO-NSHDSACASA-N 1 0 198.310 0.537 40 0 ACABRO CN(C)C[C@@H]1CCCC[N@@H+]1CCO 79418447 343588300 /nfs/dbraw/zinc/58/83/00/343588300.db2.gz HZNJODZTKJFTKM-JTQLQIEISA-N 1 0 186.299 0.395 40 0 ACABRO C[N@H+](C1CC1)[C@H]1CCN(CCO)C1 79418531 343588391 /nfs/dbraw/zinc/58/83/91/343588391.db2.gz NSQBOVWGYQYVNP-JTQLQIEISA-N 1 0 184.283 0.147 40 0 ACABRO C[N@H+](C[C@@H]1CCN(CCO)C1)C1CC1 79418897 343588416 /nfs/dbraw/zinc/58/84/16/343588416.db2.gz GMDJLLFMCOVFSR-JTQLQIEISA-N 1 0 198.310 0.395 40 0 ACABRO C[N@H+](C[C@H]1CCN(CCO)C1)C1CC1 79418901 343588446 /nfs/dbraw/zinc/58/84/46/343588446.db2.gz GMDJLLFMCOVFSR-SNVBAGLBSA-N 1 0 198.310 0.395 40 0 ACABRO C[NH+](C)C[C@@H]1CCCN(CCO)C1 79418455 343588483 /nfs/dbraw/zinc/58/84/83/343588483.db2.gz OPUYKWNLRKXXEF-JTQLQIEISA-N 1 0 186.299 0.252 40 0 ACABRO C[N@H+](C1CC1)[C@@H]1CCN(CCO)C1 79418529 343588507 /nfs/dbraw/zinc/58/85/07/343588507.db2.gz NSQBOVWGYQYVNP-SNVBAGLBSA-N 1 0 184.283 0.147 40 0 ACABRO CC(C)[N@H+](C)[C@@H]1CCN(CCO)C1 79418462 343588532 /nfs/dbraw/zinc/58/85/32/343588532.db2.gz ZCQKEUXSWHTOLF-SNVBAGLBSA-N 1 0 186.299 0.393 40 0 ACABRO C[C@H](c1cnccn1)[N@H+](C)CCO 79422311 343588544 /nfs/dbraw/zinc/58/85/44/343588544.db2.gz KUFIDKBWFZGLNE-MRVPVSSYSA-N 1 0 181.239 0.462 40 0 ACABRO CN(Cc1cncs1)C(=O)C[NH3+] 79422150 343588558 /nfs/dbraw/zinc/58/85/58/343588558.db2.gz HHKZAEVRGKMEAN-UHFFFAOYSA-N 1 0 185.252 0.060 40 0 ACABRO C[C@H]([NH3+])C(=O)N(C)Cc1cncs1 79422160 343588588 /nfs/dbraw/zinc/58/85/88/343588588.db2.gz JALDDVGOYBTSPB-LURJTMIESA-N 1 0 199.279 0.449 40 0 ACABRO CN(C[C@@H]1CCC[N@@H+]1CCO)C1CC1 79418891 343588592 /nfs/dbraw/zinc/58/85/92/343588592.db2.gz VSQQAFZYTYJEEV-NSHDSACASA-N 1 0 198.310 0.537 40 0 ACABRO C[NH+](C)[C@H]1CCCN(CCO)C1 79418442 343588616 /nfs/dbraw/zinc/58/86/16/343588616.db2.gz ZJGSMRAQZANENX-VIFPVBQESA-N 1 0 172.272 0.005 40 0 ACABRO C[NH+](C)C[C@H]1CCCN(CCO)C1 79418459 343588625 /nfs/dbraw/zinc/58/86/25/343588625.db2.gz OPUYKWNLRKXXEF-SNVBAGLBSA-N 1 0 186.299 0.252 40 0 ACABRO C[N@H+](C1CC1)[C@@H]1CCCN(CCO)C1 79418905 343588641 /nfs/dbraw/zinc/58/86/41/343588641.db2.gz BVRBGLIDWYVYKO-LLVKDONJSA-N 1 0 198.310 0.537 40 0 ACABRO CN(CC[NH3+])CC(=O)c1cccs1 79436046 343589072 /nfs/dbraw/zinc/58/90/72/343589072.db2.gz UODMKHHOOYDZAJ-UHFFFAOYSA-N 1 0 198.291 0.821 40 0 ACABRO Cc1ccsc1CNC(=O)C[NH3+] 79436274 343589190 /nfs/dbraw/zinc/58/91/90/343589190.db2.gz FSLJZXZORPTUPU-UHFFFAOYSA-N 1 0 184.264 0.631 40 0 ACABRO CN(CC[NH3+])CC(=O)c1ccco1 79436030 343589240 /nfs/dbraw/zinc/58/92/40/343589240.db2.gz YWTGYALABBALFN-UHFFFAOYSA-N 1 0 182.223 0.353 40 0 ACABRO CC(C)N(CC[NH3+])Cc1cnccn1 79431744 343589274 /nfs/dbraw/zinc/58/92/74/343589274.db2.gz XDXSYQPMCZUETK-UHFFFAOYSA-N 1 0 194.282 0.646 40 0 ACABRO CC(C)[NH2+]CC(=O)c1cnccn1 79438476 343589290 /nfs/dbraw/zinc/58/92/90/343589290.db2.gz IRZHCDYFQTWGNN-UHFFFAOYSA-N 1 0 179.223 0.657 40 0 ACABRO C[NH2+]C1CCC(N(C)C(C)=O)CC1 79438056 343589377 /nfs/dbraw/zinc/58/93/77/343589377.db2.gz JSQGQYOQHRTRBA-UHFFFAOYSA-N 1 0 184.283 0.995 40 0 ACABRO C[C@H]([NH3+])C(=O)N[C@H](C)c1cnccn1 79435796 343589415 /nfs/dbraw/zinc/58/94/15/343589415.db2.gz HZMRDLPQBUPAKG-NKWVEPMBSA-N 1 0 194.238 0.001 40 0 ACABRO C[NH2+]CC(=O)c1ccco1 79438281 343589434 /nfs/dbraw/zinc/58/94/34/343589434.db2.gz RVTQITMZJGAQMJ-UHFFFAOYSA-N 1 0 139.154 0.682 40 0 ACABRO CCn1cc(C[NH2+]CCOC)c(C)n1 80076768 343590899 /nfs/dbraw/zinc/59/08/99/343590899.db2.gz ATIRZPDTYIVVFF-UHFFFAOYSA-N 1 0 197.282 0.947 40 0 ACABRO C[C@H]1C[C@H](CCO)CC[NH2+]1 81970494 343594542 /nfs/dbraw/zinc/59/45/42/343594542.db2.gz ZIJIREYONGUZEY-YUMQZZPRSA-N 1 0 143.230 0.757 40 0 ACABRO C[C@H]1C[C@@H](CCO)CC[NH2+]1 81970498 343594628 /nfs/dbraw/zinc/59/46/28/343594628.db2.gz ZIJIREYONGUZEY-JGVFFNPUSA-N 1 0 143.230 0.757 40 0 ACABRO Cc1nnc(NC(=O)[C@H](C)[NH3+])s1 82255751 343597008 /nfs/dbraw/zinc/59/70/08/343597008.db2.gz SBXUVFQTIIOBTM-VKHMYHEASA-N 1 0 186.240 0.132 40 0 ACABRO Cc1nnc(NC(=O)[C@@H](C)[NH3+])s1 82255750 343597112 /nfs/dbraw/zinc/59/71/12/343597112.db2.gz SBXUVFQTIIOBTM-GSVOUGTGSA-N 1 0 186.240 0.132 40 0 ACABRO CCCNC(=O)[C@H]1CCC[N@H+](C)C1 82298519 343597901 /nfs/dbraw/zinc/59/79/01/343597901.db2.gz SPTPLNFXDUQIID-VIFPVBQESA-N 1 0 184.283 0.854 40 0 ACABRO C[N@@H+]1CCC[C@@H](C(=O)NC2CC2)C1 82299088 343597969 /nfs/dbraw/zinc/59/79/69/343597969.db2.gz FYOMDWWFTRCSKS-MRVPVSSYSA-N 1 0 182.267 0.607 40 0 ACABRO CCCNC(=O)[C@@H]1CCC[N@H+](C)C1 82298518 343598000 /nfs/dbraw/zinc/59/80/00/343598000.db2.gz SPTPLNFXDUQIID-SECBINFHSA-N 1 0 184.283 0.854 40 0 ACABRO Cc1cc(C2CC[NH2+]CC2)[nH]c(=O)n1 82387990 343599890 /nfs/dbraw/zinc/59/98/90/343599890.db2.gz ATZBCJUZBKUIDT-UHFFFAOYSA-N 1 0 193.250 0.545 40 0 ACABRO Cc1ccc([C@H]2CN(C)C[C@@H]2[NH3+])o1 82396431 343600553 /nfs/dbraw/zinc/60/05/53/343600553.db2.gz AKEHHWOHPGUYOD-IUCAKERBSA-N 1 0 180.251 0.944 40 0 ACABRO C[N@@H+]1CCC[C@]2(CNCCO2)C1 82400810 343601018 /nfs/dbraw/zinc/60/10/18/343601018.db2.gz CCIMEWLHGXLPAX-VIFPVBQESA-N 1 0 170.256 0.071 40 0 ACABRO CN1C[C@@H]([NH3+])[C@@H](c2ccco2)C1 82402980 343601052 /nfs/dbraw/zinc/60/10/52/343601052.db2.gz DAFADGMRUAPRMG-JGVFFNPUSA-N 1 0 166.224 0.636 40 0 ACABRO CN1C[C@@H]([NH3+])[C@@H](c2cccnc2)C1 82398117 343601103 /nfs/dbraw/zinc/60/11/03/343601103.db2.gz JDLPZGOARPNJMP-NXEZZACHSA-N 1 0 177.251 0.438 40 0 ACABRO CN1C[C@@H]([NH3+])[C@H](c2cccnc2)C1 82398118 343601192 /nfs/dbraw/zinc/60/11/92/343601192.db2.gz JDLPZGOARPNJMP-VHSXEESVSA-N 1 0 177.251 0.438 40 0 ACABRO CN1C[C@@H]([NH3+])[C@H](c2ccco2)C1 82402981 343601282 /nfs/dbraw/zinc/60/12/82/343601282.db2.gz DAFADGMRUAPRMG-HTQZYQBOSA-N 1 0 166.224 0.636 40 0 ACABRO C[N@@H+]1CCC[C@@]2(CNCCO2)C1 82400811 343601370 /nfs/dbraw/zinc/60/13/70/343601370.db2.gz CCIMEWLHGXLPAX-SECBINFHSA-N 1 0 170.256 0.071 40 0 ACABRO Cc1nc([C@H](C)[NH3+])nn1C 82410203 343602236 /nfs/dbraw/zinc/60/22/36/343602236.db2.gz OOMDQMIBIFEEHY-BYPYZUCNSA-N 1 0 140.190 0.143 40 0 ACABRO CN1CC[C@]2(CCCC[NH2+]2)C1 82406906 343602426 /nfs/dbraw/zinc/60/24/26/343602426.db2.gz OQCQPSOJCPSORG-SECBINFHSA-N 1 0 154.257 0.834 40 0 ACABRO CN1CC[C@@]2(CCCC[NH2+]2)C1 82406907 343602438 /nfs/dbraw/zinc/60/24/38/343602438.db2.gz OQCQPSOJCPSORG-VIFPVBQESA-N 1 0 154.257 0.834 40 0 ACABRO C[C@H]([NH3+])C(=O)C1CC1 82411795 343602953 /nfs/dbraw/zinc/60/29/53/343602953.db2.gz ULIMPCRNBRPQQS-BYPYZUCNSA-N 1 0 113.160 0.313 40 0 ACABRO Cc1cc(C[NH3+])c(C)nn1 82410783 343602981 /nfs/dbraw/zinc/60/29/81/343602981.db2.gz QINDCBMNRZBYFB-UHFFFAOYSA-N 1 0 137.186 0.552 40 0 ACABRO [NH3+]C1(c2cocn2)CC1 82411574 343603046 /nfs/dbraw/zinc/60/30/46/343603046.db2.gz WNVGHPMPARPTKY-UHFFFAOYSA-N 1 0 124.143 0.622 40 0 ACABRO CC[C@H]([NH3+])C(=O)C1CC1 82411309 343603122 /nfs/dbraw/zinc/60/31/22/343603122.db2.gz VITSSWBCTSEKBF-LURJTMIESA-N 1 0 127.187 0.703 40 0 ACABRO CC[C@@H]([NH3+])C(=O)C1CC1 82411310 343603151 /nfs/dbraw/zinc/60/31/51/343603151.db2.gz VITSSWBCTSEKBF-ZCFIWIBFSA-N 1 0 127.187 0.703 40 0 ACABRO Cc1ncncc1C[NH3+] 82411612 343603245 /nfs/dbraw/zinc/60/32/45/343603245.db2.gz GBOITEPHVJPFIU-UHFFFAOYSA-N 1 0 123.159 0.244 40 0 in-vitro ACABRO C[C@H]([NH3+])c1nc([C@@H]2CCCO2)n[nH]1 82510251 343604968 /nfs/dbraw/zinc/60/49/68/343604968.db2.gz JPLDGOJNDDMJEU-WDSKDSINSA-N 1 0 182.227 0.676 40 0 ACABRO CN(c1ncccn1)[C@H]1CCC[NH2+]C1 82500105 343604974 /nfs/dbraw/zinc/60/49/74/343604974.db2.gz MIOFYMAFARGTAY-VIFPVBQESA-N 1 0 192.266 0.665 40 0 ACABRO C[C@H]([NH3+])c1nc([C@H]2CCCO2)n[nH]1 82510253 343605066 /nfs/dbraw/zinc/60/50/66/343605066.db2.gz JPLDGOJNDDMJEU-NTSWFWBYSA-N 1 0 182.227 0.676 40 0 ACABRO CN(c1ncccn1)[C@@H]1CCC[NH2+]C1 82500103 343605138 /nfs/dbraw/zinc/60/51/38/343605138.db2.gz MIOFYMAFARGTAY-SECBINFHSA-N 1 0 192.266 0.665 40 0 ACABRO C[C@H]([NH3+])c1nc2ccccc2c(=O)[nH]1 82530200 343605958 /nfs/dbraw/zinc/60/59/58/343605958.db2.gz HBVIYECEIAROEK-LURJTMIESA-N 1 0 189.218 0.943 40 0 ACABRO CCn1ccc(C)c(C[NH3+])c1=O 82632880 343608582 /nfs/dbraw/zinc/60/85/82/343608582.db2.gz HOMDJHVKFFGBDQ-UHFFFAOYSA-N 1 0 166.224 0.635 40 0 ACABRO Cc1ccn(C2CC2)c(=O)c1C[NH3+] 82634560 343608590 /nfs/dbraw/zinc/60/85/90/343608590.db2.gz UXDURNWRZPEKDT-UHFFFAOYSA-N 1 0 178.235 0.950 40 0 ACABRO Cc1cc(=O)[nH]c(C)c1C[NH3+] 82631835 343608604 /nfs/dbraw/zinc/60/86/04/343608604.db2.gz CULGJKPWSXRRAE-UHFFFAOYSA-N 1 0 152.197 0.450 40 0 ACABRO Cc1nc(CN2CC[NH2+]CC2)co1 82635185 343608640 /nfs/dbraw/zinc/60/86/40/343608640.db2.gz YTXYVZNJYMENDB-UHFFFAOYSA-N 1 0 181.239 0.388 40 0 ACABRO C[C@H]([NH3+])c1ccc[nH]c1=O 82662644 343609537 /nfs/dbraw/zinc/60/95/37/343609537.db2.gz JANFAROJEDNQSA-YFKPBYRVSA-N 1 0 138.170 0.395 40 0 ACABRO C[C@H]([NH3+])c1cc2c([nH]c1=O)CCC2 82673375 343609624 /nfs/dbraw/zinc/60/96/24/343609624.db2.gz BBTNVBDCNPXZSI-LURJTMIESA-N 1 0 178.235 0.883 40 0 ACABRO Cc1nn(C)c(C)c1N1CC[NH2+]CC1 82713031 343611441 /nfs/dbraw/zinc/61/14/41/343611441.db2.gz RVIXVGAZPPVRBQ-UHFFFAOYSA-N 1 0 194.282 0.447 40 0 ACABRO CC(C)OC1CC([NH3+])C1 84450551 343637418 /nfs/dbraw/zinc/63/74/18/343637418.db2.gz QSYRQGYQALOVOO-UHFFFAOYSA-N 1 0 129.203 0.901 40 0 in-vitro ACABRO C[NH2+]CC(=O)C1CC1 82828846 343612786 /nfs/dbraw/zinc/61/27/86/343612786.db2.gz CKXIOQPTRNFMDU-UHFFFAOYSA-N 1 0 113.160 0.185 40 0 ACABRO C[C@](O)(C[NH3+])C1CCC1 82836573 343613318 /nfs/dbraw/zinc/61/33/18/343613318.db2.gz XWXWGCBUWGYOKT-ZETCQYMHSA-N 1 0 129.203 0.496 40 0 ACABRO Cc1cc(C2([NH3+])CC2)nn1C 82840988 343613514 /nfs/dbraw/zinc/61/35/14/343613514.db2.gz CPGVVFCSZMUFAH-UHFFFAOYSA-N 1 0 151.213 0.676 40 0 ACABRO Cc1cc([C@H]2C[NH2+]CCO2)n[nH]1 82855825 343613980 /nfs/dbraw/zinc/61/39/80/343613980.db2.gz LFQRYZIGXJRMPF-MRVPVSSYSA-N 1 0 167.212 0.379 40 0 ACABRO Cc1nnc([C@@]2(C)CCC[NH2+]2)o1 82852895 343614013 /nfs/dbraw/zinc/61/40/13/343614013.db2.gz ANFSZINVOPQWPS-MRVPVSSYSA-N 1 0 167.212 0.977 40 0 ACABRO Cc1c[nH]c([C@H]2C[NH2+]CCO2)n1 82856040 343614102 /nfs/dbraw/zinc/61/41/02/343614102.db2.gz SJKULWSGUOWNMN-SSDOTTSWSA-N 1 0 167.212 0.379 40 0 ACABRO Cc1nnc([C@]2(C)CCC[NH2+]2)o1 82852894 343614177 /nfs/dbraw/zinc/61/41/77/343614177.db2.gz ANFSZINVOPQWPS-QMMMGPOBSA-N 1 0 167.212 0.977 40 0 ACABRO Cc1nn(C)c(C)c1C1([NH3+])CC1 82851593 343614234 /nfs/dbraw/zinc/61/42/34/343614234.db2.gz LKXNQZFYWNHJCN-UHFFFAOYSA-N 1 0 165.240 0.985 40 0 ACABRO Cc1nc([C@@H]2C[NH2+]CCO2)[nH]c1C 82874226 343614502 /nfs/dbraw/zinc/61/45/02/343614502.db2.gz KLQXMVMPRGBFDF-QMMMGPOBSA-N 1 0 181.239 0.687 40 0 ACABRO C[NH2+]C1(CO)CCC1 82863426 343614520 /nfs/dbraw/zinc/61/45/20/343614520.db2.gz BAAMMBDGTMPMRK-UHFFFAOYSA-N 1 0 115.176 0.121 40 0 in-vitro ACABRO Cc1nc([C@H]2C[NH2+]CCO2)[nH]c1C 82874227 343614626 /nfs/dbraw/zinc/61/46/26/343614626.db2.gz KLQXMVMPRGBFDF-MRVPVSSYSA-N 1 0 181.239 0.687 40 0 ACABRO C[N@@H+]1CCN[C@@H](c2ccccn2)C1 82870039 343614634 /nfs/dbraw/zinc/61/46/34/343614634.db2.gz PVVUXHZEFGDVHZ-SNVBAGLBSA-N 1 0 177.251 0.658 40 0 ACABRO C[N@@H+]1CCN[C@H](c2ccccn2)C1 82870038 343614746 /nfs/dbraw/zinc/61/47/46/343614746.db2.gz PVVUXHZEFGDVHZ-JTQLQIEISA-N 1 0 177.251 0.658 40 0 ACABRO C[C@H](O)CC[NH2+]C1CCC1 82994153 343616073 /nfs/dbraw/zinc/61/60/73/343616073.db2.gz SHYYHWDWRSCICZ-ZETCQYMHSA-N 1 0 143.230 0.899 40 0 ACABRO CN(C)c1ccncc1C[NH3+] 83138051 343616766 /nfs/dbraw/zinc/61/67/66/343616766.db2.gz WQNCLEWHLMOOJZ-UHFFFAOYSA-N 1 0 151.213 0.606 40 0 ACABRO CC[C@@H]1C[NH2+]C[C@H]1N(C)C 83232703 343617223 /nfs/dbraw/zinc/61/72/23/343617223.db2.gz ACGSCFHVYKRTEB-HTQZYQBOSA-N 1 0 142.246 0.546 40 0 ACABRO CC[C@H]1C[NH2+]C[C@@H]1N(C)C 83232701 343617309 /nfs/dbraw/zinc/61/73/09/343617309.db2.gz ACGSCFHVYKRTEB-YUMQZZPRSA-N 1 0 142.246 0.546 40 0 ACABRO CC[C@H]1C[NH2+]C[C@H]1N(C)C 83232705 343617329 /nfs/dbraw/zinc/61/73/29/343617329.db2.gz ACGSCFHVYKRTEB-JGVFFNPUSA-N 1 0 142.246 0.546 40 0 ACABRO CN1CC[C@@]2(CC[NH2+]2)C1 83255010 343617631 /nfs/dbraw/zinc/61/76/31/343617631.db2.gz SLWQLQJAJSUMNW-ZETCQYMHSA-N 1 0 126.203 0.054 40 0 ACABRO CC[C@@H]1CC(=O)CC[NH2+]1 83267383 343617655 /nfs/dbraw/zinc/61/76/55/343617655.db2.gz QXEIRMLCUYRJCT-ZCFIWIBFSA-N 1 0 127.187 0.718 40 0 ACABRO CC[C@H]1CC(=O)CC[NH2+]1 83267384 343617673 /nfs/dbraw/zinc/61/76/73/343617673.db2.gz QXEIRMLCUYRJCT-LURJTMIESA-N 1 0 127.187 0.718 40 0 ACABRO CN1CCC[C@]2(CC[NH2+]2)C1 83255011 343617882 /nfs/dbraw/zinc/61/78/82/343617882.db2.gz SHBFGCUTOICZDR-QMMMGPOBSA-N 1 0 140.230 0.444 40 0 ACABRO CC(C)[C@@H]1C[C@H](O)CC[NH2+]1 83267863 343617891 /nfs/dbraw/zinc/61/78/91/343617891.db2.gz BOGONQZBEUCYFM-SFYZADRCSA-N 1 0 143.230 0.755 40 0 in-vitro ACABRO Cc1ccc(C[NH3+])[nH]1 83267244 343617900 /nfs/dbraw/zinc/61/79/00/343617900.db2.gz QZCHWUDXRODWKU-UHFFFAOYSA-N 1 0 110.160 0.782 40 0 ACABRO C[C@@]1(CO)C[NH2+]C[C@@H]1C(F)(F)F 83294615 343618049 /nfs/dbraw/zinc/61/80/49/343618049.db2.gz LVUQMXDIDLPOLD-WDSKDSINSA-N 1 0 183.173 0.767 40 0 ACABRO C[C@]1(CO)C[NH2+]C[C@@H]1C(F)(F)F 83294614 343618168 /nfs/dbraw/zinc/61/81/68/343618168.db2.gz LVUQMXDIDLPOLD-NTSWFWBYSA-N 1 0 183.173 0.767 40 0 ACABRO C[C@]1(C(F)(F)F)C[NH2+]C[C@H]1CO 83294609 343618172 /nfs/dbraw/zinc/61/81/72/343618172.db2.gz HLUKLYHUWNIYHM-WDSKDSINSA-N 1 0 183.173 0.767 40 0 ACABRO C[C@]1(CO)C[NH2+]C[C@H]1C(F)(F)F 83294617 343618294 /nfs/dbraw/zinc/61/82/94/343618294.db2.gz LVUQMXDIDLPOLD-PHDIDXHHSA-N 1 0 183.173 0.767 40 0 ACABRO C[C@@]1(CO)C[NH2+]C[C@H]1C(F)(F)F 83294618 343618388 /nfs/dbraw/zinc/61/83/88/343618388.db2.gz LVUQMXDIDLPOLD-RITPCOANSA-N 1 0 183.173 0.767 40 0 ACABRO C[C@H]1C[NH2+]C[C@@]1(CO)C(F)(F)F 83332804 343618715 /nfs/dbraw/zinc/61/87/15/343618715.db2.gz FRPZUZZPIMLHSV-WDSKDSINSA-N 1 0 183.173 0.767 40 0 ACABRO C[C@H]1C[NH2+]C[C@]1(CO)C(F)(F)F 83332808 343618805 /nfs/dbraw/zinc/61/88/05/343618805.db2.gz FRPZUZZPIMLHSV-NTSWFWBYSA-N 1 0 183.173 0.767 40 0 ACABRO C[C@H](O)C[NH2+]CCC1CC1 83894576 343627691 /nfs/dbraw/zinc/62/76/91/343627691.db2.gz QEZPZOIBXUWCHG-ZETCQYMHSA-N 1 0 143.230 0.757 40 0 ACABRO CCCC(=O)N1C[C@@H]2C[NH2+]C[C@@H]2C1 83824247 343625082 /nfs/dbraw/zinc/62/50/82/343625082.db2.gz WFKMDZYOFOHTSQ-DTORHVGOSA-N 1 0 182.267 0.464 40 0 ACABRO [NH3+]Cc1cn(CC2CCC2)nn1 83841947 343625816 /nfs/dbraw/zinc/62/58/16/343625816.db2.gz VWJOOZOYCIOMNV-UHFFFAOYSA-N 1 0 166.228 0.537 40 0 ACABRO CC1CC[NH+](C[C@H]2COCCN2)CC1 83874128 343627244 /nfs/dbraw/zinc/62/72/44/343627244.db2.gz LJLPRJADAOXJCU-NSHDSACASA-N 1 0 198.310 0.707 40 0 ACABRO C[C@H]1CCCC[N@@H+]1C[C@@H]1COCCN1 83874133 343627314 /nfs/dbraw/zinc/62/73/14/343627314.db2.gz LOKLVVRXLVWIQB-WDEREUQCSA-N 1 0 198.310 0.849 40 0 ACABRO CC1CC[NH+](C[C@@H]2COCCN2)CC1 83874127 343627412 /nfs/dbraw/zinc/62/74/12/343627412.db2.gz LJLPRJADAOXJCU-LLVKDONJSA-N 1 0 198.310 0.707 40 0 ACABRO C[N@H+](CCO)CCC1CC1 83939869 343628258 /nfs/dbraw/zinc/62/82/58/343628258.db2.gz ADMCJFJRUNOAON-UHFFFAOYSA-N 1 0 143.230 0.711 40 0 ACABRO C[C@H]1CC[C@@H](C[NH3+])C(=O)N1C 83962685 343628937 /nfs/dbraw/zinc/62/89/37/343628937.db2.gz PYGYPCFSKAMTSN-BQBZGAKWSA-N 1 0 156.229 0.202 40 0 ACABRO CC(C)N1CCC[C@H](C[NH3+])C1=O 83963404 343628963 /nfs/dbraw/zinc/62/89/63/343628963.db2.gz WLDGHGRGHXOGKZ-MRVPVSSYSA-N 1 0 170.256 0.592 40 0 ACABRO CCn1nnnc1C1CC[NH2+]CC1 83964441 343628969 /nfs/dbraw/zinc/62/89/69/343628969.db2.gz MATNTCYHMSMRHV-UHFFFAOYSA-N 1 0 181.243 0.160 40 0 ACABRO [NH3+]Cc1cn(-c2cccnc2)nn1 83963718 343628971 /nfs/dbraw/zinc/62/89/71/343628971.db2.gz DNAOSVJVDBGCCG-UHFFFAOYSA-N 1 0 175.195 0.121 40 0 ACABRO Cc1nc(C[NH3+])n2c1CCCC2 83963060 343628985 /nfs/dbraw/zinc/62/89/85/343628985.db2.gz AANVJZLNGGGLGZ-UHFFFAOYSA-N 1 0 165.240 0.987 40 0 ACABRO Cc1cn2c(n1)[C@@H]([NH3+])CCC2 83962487 343629028 /nfs/dbraw/zinc/62/90/28/343629028.db2.gz VFBWRQPRLOFAGN-ZETCQYMHSA-N 1 0 151.213 0.985 40 0 ACABRO CC(C)N1CCC[C@@H](C[NH3+])C1=O 83963405 343629038 /nfs/dbraw/zinc/62/90/38/343629038.db2.gz WLDGHGRGHXOGKZ-QMMMGPOBSA-N 1 0 170.256 0.592 40 0 ACABRO Cc1cn2c(n1)[C@H]([NH3+])CCC2 83962485 343629057 /nfs/dbraw/zinc/62/90/57/343629057.db2.gz VFBWRQPRLOFAGN-SSDOTTSWSA-N 1 0 151.213 0.985 40 0 ACABRO C[C@H]1CC[C@H](C[NH3+])C(=O)N1C 83962683 343629071 /nfs/dbraw/zinc/62/90/71/343629071.db2.gz PYGYPCFSKAMTSN-NKWVEPMBSA-N 1 0 156.229 0.202 40 0 ACABRO CC(C)n1nnnc1C1CC[NH2+]CC1 83983232 343629393 /nfs/dbraw/zinc/62/93/93/343629393.db2.gz XVYCKSCIVZHALE-UHFFFAOYSA-N 1 0 195.270 0.721 40 0 ACABRO CCn1c(C[NH3+])nc2cnccc21 84132445 343631204 /nfs/dbraw/zinc/63/12/04/343631204.db2.gz LFQZTIXURWHCMU-UHFFFAOYSA-N 1 0 176.223 0.910 40 0 ACABRO C[C@H]([NH3+])c1nc2cnccc2n1C 84132354 343631358 /nfs/dbraw/zinc/63/13/58/343631358.db2.gz KYALOPWJULUIPG-LURJTMIESA-N 1 0 176.223 0.988 40 0 ACABRO CCn1c(C)nc2c(c1=O)C[NH2+]CC2 84249215 343633154 /nfs/dbraw/zinc/63/31/54/343633154.db2.gz GNKMNUULDOUYCD-UHFFFAOYSA-N 1 0 193.250 0.217 40 0 ACABRO CN1C[C@H]2CC[C@@H]1C[NH2+]2 84310664 343633490 /nfs/dbraw/zinc/63/34/90/343633490.db2.gz GXIMUJOQZCMEFY-RNFRBKRXSA-N 1 0 126.203 0.052 40 0 ACABRO CN1CC[C@@H]2CCC[NH2+][C@@H]21 84327567 343634254 /nfs/dbraw/zinc/63/42/54/343634254.db2.gz OXTYZLXHSRSSKX-JGVFFNPUSA-N 1 0 140.230 0.648 40 0 ACABRO CN1CC[C@H]2CCC[NH2+][C@@H]21 84327565 343634321 /nfs/dbraw/zinc/63/43/21/343634321.db2.gz OXTYZLXHSRSSKX-HTQZYQBOSA-N 1 0 140.230 0.648 40 0 ACABRO C[C@H]([NH3+])[C@H](C)CCO 84377703 343635227 /nfs/dbraw/zinc/63/52/27/343635227.db2.gz ARPFQJSOTZIOMN-RITPCOANSA-N 1 0 117.192 0.352 40 0 ACABRO C[C@H]([NH3+])[C@@H](C)CCO 84377702 343635355 /nfs/dbraw/zinc/63/53/55/343635355.db2.gz ARPFQJSOTZIOMN-WDSKDSINSA-N 1 0 117.192 0.352 40 0 ACABRO CC(C)N1CCC[NH2+]CC1=O 84427094 343636595 /nfs/dbraw/zinc/63/65/95/343636595.db2.gz QYOVWYDWYYAXDG-UHFFFAOYSA-N 1 0 156.229 0.217 40 0 ACABRO CC(C)N1CCC[NH2+][C@H](C)C1=O 84442828 343637077 /nfs/dbraw/zinc/63/70/77/343637077.db2.gz LRCUEAWOVOKODD-MRVPVSSYSA-N 1 0 170.256 0.605 40 0 ACABRO C[C@H](CCO)C(C)(C)[NH3+] 85118770 343639535 /nfs/dbraw/zinc/63/95/35/343639535.db2.gz DMRRHIHVXKUMHB-ZCFIWIBFSA-N 1 0 131.219 0.742 40 0 ACABRO C[C@H](OCC[NH3+])C1CC1 85393878 343643041 /nfs/dbraw/zinc/64/30/41/343643041.db2.gz PZTJRLWYRJHCGK-LURJTMIESA-N 1 0 129.203 0.760 40 0 ACABRO CC1CC(C[NH+]2CCNCC2)C1 85393999 343643062 /nfs/dbraw/zinc/64/30/62/343643062.db2.gz QNZLFERHHZEJDV-UHFFFAOYSA-N 1 0 168.284 0.938 40 0 ACABRO CC1CC(C[NH2+]CCN)C1 85393746 343643081 /nfs/dbraw/zinc/64/30/81/343643081.db2.gz YPZDIPJCMUPTSX-UHFFFAOYSA-N 1 0 142.246 0.581 40 0 ACABRO CC1CC(C[NH2+]CCO)C1 85393865 343643121 /nfs/dbraw/zinc/64/31/21/343643121.db2.gz QWXSQWMNFSOMPT-UHFFFAOYSA-N 1 0 143.230 0.614 40 0 ACABRO CC1CC(C[NH3+])([C@H](O)[C@H]2CCCO2)C1 85396331 343643151 /nfs/dbraw/zinc/64/31/51/343643151.db2.gz USEFCKNFQHPEQM-WYNUPADASA-N 1 0 199.294 0.901 40 0 ACABRO CC[C@@H](CCOC)C[NH2+]CCO 85396556 343643154 /nfs/dbraw/zinc/64/31/54/343643154.db2.gz HIRJHEUMHUYUNX-VIFPVBQESA-N 1 0 175.272 0.631 40 0 ACABRO Cc1cc(CNCC[NH3+])c(C)o1 85396633 343643161 /nfs/dbraw/zinc/64/31/61/343643161.db2.gz CIXFHSKMTAMZAN-UHFFFAOYSA-N 1 0 168.240 0.945 40 0 ACABRO CC1CC(C[NH3+])([C@@H](C)O)C1 85396712 343643209 /nfs/dbraw/zinc/64/32/09/343643209.db2.gz GWXTUZKBVLBEPF-ZUEIMRROSA-N 1 0 143.230 0.742 40 0 ACABRO CC1CC(C[NH3+])([C@@H](O)[C@@H]2CCCO2)C1 85396329 343643228 /nfs/dbraw/zinc/64/32/28/343643228.db2.gz USEFCKNFQHPEQM-SEQHWMEXSA-N 1 0 199.294 0.901 40 0 ACABRO CC[C@H](CCOC)C[NH2+]CCO 85396558 343643229 /nfs/dbraw/zinc/64/32/29/343643229.db2.gz HIRJHEUMHUYUNX-SECBINFHSA-N 1 0 175.272 0.631 40 0 ACABRO CC1CC(C[NH3+])([C@H](C)O)C1 85396713 343643246 /nfs/dbraw/zinc/64/32/46/343643246.db2.gz GWXTUZKBVLBEPF-WTIBDHCWSA-N 1 0 143.230 0.742 40 0 ACABRO COc1cc(N2CC[C@@H]([NH3+])C2)ncn1 85481282 343644124 /nfs/dbraw/zinc/64/41/24/343644124.db2.gz OSKFDEKMQCOKHI-SSDOTTSWSA-N 1 0 194.238 0.023 40 0 ACABRO C[C@H]1CC[C@H]1C[NH3+] 85632495 343645484 /nfs/dbraw/zinc/64/54/84/343645484.db2.gz IAYACHHAXQZZTQ-WDSKDSINSA-N 1 0 99.177 0.991 40 0 ACABRO C[C@H]1CC[C@@H]1C[NH3+] 85632491 343645697 /nfs/dbraw/zinc/64/56/97/343645697.db2.gz IAYACHHAXQZZTQ-NTSWFWBYSA-N 1 0 99.177 0.991 40 0 ACABRO C[C@H]1CC[NH2+]C[C@H]1F 95218380 343683356 /nfs/dbraw/zinc/68/33/56/343683356.db2.gz AJTJCPRPZUUJPS-NTSWFWBYSA-N 1 0 117.167 0.954 40 0 in-vitro ACABRO CN1CCC(=O)Nc2c[nH+]ccc21 86159365 343649731 /nfs/dbraw/zinc/64/97/31/343649731.db2.gz SUESKKPTBIXDSA-UHFFFAOYSA-N 1 0 177.207 0.860 40 0 ACABRO CC(C)[C@@H](CO)[NH2+]Cc1ccnn1C 86121609 343650020 /nfs/dbraw/zinc/65/00/20/343650020.db2.gz JAPSELJJDQNZSZ-SNVBAGLBSA-N 1 0 197.282 0.527 40 0 ACABRO CC(C)[C@H](CO)[NH2+]Cc1ccnn1C 86121612 343650109 /nfs/dbraw/zinc/65/01/09/343650109.db2.gz JAPSELJJDQNZSZ-JTQLQIEISA-N 1 0 197.282 0.527 40 0 ACABRO Cc1c([C@H]2C[C@@H]2[NH3+])cnn1C 86552749 343652331 /nfs/dbraw/zinc/65/23/31/343652331.db2.gz IHWXVESOTKBSJR-SVRRBLITSA-N 1 0 151.213 0.543 40 0 ACABRO Cc1c(C[NH2+]CCN(C)C)cnn1C 86551849 343652387 /nfs/dbraw/zinc/65/23/87/343652387.db2.gz FKZGHQISKLANQN-UHFFFAOYSA-N 1 0 196.298 0.380 40 0 ACABRO Cc1c([C@H]2C[C@H]2[NH3+])cnn1C 86552751 343652569 /nfs/dbraw/zinc/65/25/69/343652569.db2.gz IHWXVESOTKBSJR-HTRCEHHLSA-N 1 0 151.213 0.543 40 0 ACABRO Cc1c([C@@H]2C[C@@H]2[NH3+])cnn1C 86552748 343652573 /nfs/dbraw/zinc/65/25/73/343652573.db2.gz IHWXVESOTKBSJR-XPUUQOCRSA-N 1 0 151.213 0.543 40 0 ACABRO CC[C@H]([C@H](C)[NH3+])S(=O)(=O)CC 96524985 343698942 /nfs/dbraw/zinc/69/89/42/343698942.db2.gz PPKATCJNZIBYPG-NKWVEPMBSA-N 1 0 179.285 0.547 40 0 ACABRO CNC(=O)[C@@H]1CCC[NH2+][C@@H]1C 87121962 343657683 /nfs/dbraw/zinc/65/76/83/343657683.db2.gz SCOXYVRGTCZFBY-RNFRBKRXSA-N 1 0 156.229 0.121 40 0 ACABRO CC(C)NC(=O)[C@H]1CCC[NH2+][C@@H]1C 87121888 343657759 /nfs/dbraw/zinc/65/77/59/343657759.db2.gz WABNQQLCSUDNQI-BDAKNGLRSA-N 1 0 184.283 0.899 40 0 ACABRO CNC(=O)[C@@H]1CCC[NH2+][C@H]1C 87121965 343657777 /nfs/dbraw/zinc/65/77/77/343657777.db2.gz SCOXYVRGTCZFBY-NKWVEPMBSA-N 1 0 156.229 0.121 40 0 ACABRO C[C@H]1[NH2+]CCC[C@@H]1C(=O)N1CCCC1 87121797 343657795 /nfs/dbraw/zinc/65/77/95/343657795.db2.gz XDJUBZAIHGLHHP-ZJUUUORDSA-N 1 0 196.294 0.997 40 0 ACABRO CC(C)NC(=O)[C@@H]1CCC[NH2+][C@H]1C 87121885 343657798 /nfs/dbraw/zinc/65/77/98/343657798.db2.gz WABNQQLCSUDNQI-DTWKUNHWSA-N 1 0 184.283 0.899 40 0 ACABRO CNC(=O)[C@H]1CCC[NH2+][C@H]1C 87121971 343657873 /nfs/dbraw/zinc/65/78/73/343657873.db2.gz SCOXYVRGTCZFBY-BQBZGAKWSA-N 1 0 156.229 0.121 40 0 ACABRO CNC(=O)[C@H]1CCC[NH2+][C@@H]1C 87121968 343657924 /nfs/dbraw/zinc/65/79/24/343657924.db2.gz SCOXYVRGTCZFBY-RQJHMYQMSA-N 1 0 156.229 0.121 40 0 ACABRO CC(C)NC(=O)[C@H]1CCC[NH2+][C@H]1C 87121891 343657934 /nfs/dbraw/zinc/65/79/34/343657934.db2.gz WABNQQLCSUDNQI-IUCAKERBSA-N 1 0 184.283 0.899 40 0 ACABRO CC(C)NC(=O)[C@@H]1CCC[NH2+][C@@H]1C 87121882 343657963 /nfs/dbraw/zinc/65/79/63/343657963.db2.gz WABNQQLCSUDNQI-RKDXNWHRSA-N 1 0 184.283 0.899 40 0 ACABRO C[C@H]1[NH2+]CCC[C@H]1C(=O)N1CCCC1 87121789 343658032 /nfs/dbraw/zinc/65/80/32/343658032.db2.gz XDJUBZAIHGLHHP-NXEZZACHSA-N 1 0 196.294 0.997 40 0 ACABRO [NH3+][C@@H]1CCC12CC2 88189559 343668858 /nfs/dbraw/zinc/66/88/58/343668858.db2.gz MHLQMZGIWAMUHR-RXMQYKEDSA-N 1 0 97.161 0.888 40 0 ACABRO [NH3+][C@H]1CCC12CC2 88189560 343669031 /nfs/dbraw/zinc/66/90/31/343669031.db2.gz MHLQMZGIWAMUHR-YFKPBYRVSA-N 1 0 97.161 0.888 40 0 ACABRO FC(F)(F)CN1C[C@H]2C[NH2+]C[C@@H]2C1 88288068 343669809 /nfs/dbraw/zinc/66/98/09/343669809.db2.gz PZGIVVFNSCCVNZ-RNFRBKRXSA-N 1 0 194.200 0.700 40 0 ACABRO FC(F)(F)CN1C[C@@H]2C[NH2+]C[C@H]2C1 88288066 343669817 /nfs/dbraw/zinc/66/98/17/343669817.db2.gz PZGIVVFNSCCVNZ-BQBZGAKWSA-N 1 0 194.200 0.700 40 0 ACABRO FC(F)(F)CN1C[C@@H]2C[NH2+]C[C@@H]2C1 88288063 343669852 /nfs/dbraw/zinc/66/98/52/343669852.db2.gz PZGIVVFNSCCVNZ-KNVOCYPGSA-N 1 0 194.200 0.700 40 0 ACABRO Cc1cc(C)nc(NC(=O)C[NH3+])c1 89224899 343673799 /nfs/dbraw/zinc/67/37/99/343673799.db2.gz SYYYIEKDESZGBV-UHFFFAOYSA-N 1 0 179.223 0.596 40 0 ACABRO CC[C@@H]([NH3+])COc1nonc1C 89263556 343674486 /nfs/dbraw/zinc/67/44/86/343674486.db2.gz GTEPDJXVDOOWAW-ZCFIWIBFSA-N 1 0 171.200 0.494 40 0 ACABRO CC1=c2ccccc2=CC[NH2+]1 89548300 343674535 /nfs/dbraw/zinc/67/45/35/343674535.db2.gz UBEZZSZFHNKLIO-UHFFFAOYSA-N 1 0 145.205 0.198 40 0 ACABRO CC[C@H]([NH3+])COc1nonc1C 89263555 343674601 /nfs/dbraw/zinc/67/46/01/343674601.db2.gz GTEPDJXVDOOWAW-LURJTMIESA-N 1 0 171.200 0.494 40 0 ACABRO CC(C)N1C[C@@H](C(N)=[NH2+])CC1=O 90770446 343676926 /nfs/dbraw/zinc/67/69/26/343676926.db2.gz YLBQELHUNTZIOY-LURJTMIESA-N 1 0 169.228 0.179 40 0 ACABRO CCC[NH2+]CCN=O 91352797 343677367 /nfs/dbraw/zinc/67/73/67/343677367.db2.gz YGDXPVCJAPKBJY-UHFFFAOYSA-N 1 0 116.164 0.752 40 0 ACABRO C[C@]([NH3+])(O)C[C@H]1CCCOC1 91301629 343677566 /nfs/dbraw/zinc/67/75/66/343677566.db2.gz YLZTVIRNPIAHJB-SFYZADRCSA-N 1 0 159.229 0.470 40 0 ACABRO CC1(C)SC(=O)N(CC[NH3+])C1=O 91690441 343678102 /nfs/dbraw/zinc/67/81/02/343678102.db2.gz ADMYDTHTVXANHI-UHFFFAOYSA-N 1 0 188.252 0.419 40 0 ACABRO CN(c1cnccn1)C1CC[NH2+]CC1 95070651 343679016 /nfs/dbraw/zinc/67/90/16/343679016.db2.gz IKTBPWQPFMQDGI-UHFFFAOYSA-N 1 0 192.266 0.665 40 0 ACABRO C[C@H]1COC[C@H](C)C1[NH3+] 95090999 343680545 /nfs/dbraw/zinc/68/05/45/343680545.db2.gz BGRSQOFAZYANPI-WDSKDSINSA-N 1 0 129.203 0.616 40 0 ACABRO C[C@@H]1[NH2+]C[C@@H]2C[NH2+]C[C@H]1C2 95093789 343680592 /nfs/dbraw/zinc/68/05/92/343680592.db2.gz ZDROCEAHXDPUQC-BIIVOSGPSA-N 1 0 140.230 0.204 40 0 ACABRO C[C@H]1[NH2+]C[C@@H]2C[NH2+]C[C@H]1C2 95093788 343680779 /nfs/dbraw/zinc/68/07/79/343680779.db2.gz ZDROCEAHXDPUQC-GJMOJQLCSA-N 1 0 140.230 0.204 40 0 ACABRO C[C@H]1C[NH2+]C[C@@H](C)C1O 95090992 343680931 /nfs/dbraw/zinc/68/09/31/343680931.db2.gz XWMNKXXLTZKPQA-MEKDEQNOSA-N 1 0 129.203 0.223 40 0 ACABRO Cc1ccc(COC[C@H](O)C[NH3+])cc1 95096255 343681247 /nfs/dbraw/zinc/68/12/47/343681247.db2.gz OFAYSJJPLVUVGO-LLVKDONJSA-N 1 0 195.262 0.831 40 0 ACABRO Cc1ccc(COC[C@@H](O)C[NH3+])cc1 95096256 343681373 /nfs/dbraw/zinc/68/13/73/343681373.db2.gz OFAYSJJPLVUVGO-NSHDSACASA-N 1 0 195.262 0.831 40 0 ACABRO CC(C)n1ncc2c(c1=O)C[NH2+]CC2 95098022 343681642 /nfs/dbraw/zinc/68/16/42/343681642.db2.gz MSJCWSLXZGXDEF-UHFFFAOYSA-N 1 0 193.250 0.470 40 0 ACABRO CC[C@]1(O)C[NH+]2CCC1CC2 95097601 343681783 /nfs/dbraw/zinc/68/17/83/343681783.db2.gz SCINJEOLMTZRNB-VIFPVBQESA-N 1 0 155.241 0.853 40 0 ACABRO C[N@@H+]1CCC[C@H](n2cc(N)nn2)C1 95097697 343681910 /nfs/dbraw/zinc/68/19/10/343681910.db2.gz YTYIQNFIJSKKPA-ZETCQYMHSA-N 1 0 181.243 0.127 40 0 ACABRO CC[C@@]1(O)C[NH+]2CCC1CC2 95097602 343681929 /nfs/dbraw/zinc/68/19/29/343681929.db2.gz SCINJEOLMTZRNB-SECBINFHSA-N 1 0 155.241 0.853 40 0 ACABRO CC(C)n1ncc2c(c1=O)CC[NH2+]C2 95098011 343681961 /nfs/dbraw/zinc/68/19/61/343681961.db2.gz QBXIHIKTKJDVMG-UHFFFAOYSA-N 1 0 193.250 0.470 40 0 ACABRO C[N@@H+]1CCC[C@@H](n2cc(N)nn2)C1 95097698 343682015 /nfs/dbraw/zinc/68/20/15/343682015.db2.gz YTYIQNFIJSKKPA-SSDOTTSWSA-N 1 0 181.243 0.127 40 0 ACABRO CN1C(=O)CS[C@@]12CCC[NH2+]C2 95221111 343683156 /nfs/dbraw/zinc/68/31/56/343683156.db2.gz QVHYJXOFCNWXQB-MRVPVSSYSA-N 1 0 186.280 0.271 40 0 ACABRO C[C@H]1CC[NH2+]C[C@@H]1F 95218376 343683172 /nfs/dbraw/zinc/68/31/72/343683172.db2.gz AJTJCPRPZUUJPS-WDSKDSINSA-N 1 0 117.167 0.954 40 0 in-vitro ACABRO CC(C)[C@@H]([NH3+])c1ncn(C)n1 95534815 343684235 /nfs/dbraw/zinc/68/42/35/343684235.db2.gz APSYCXKBRQKXHL-ZCFIWIBFSA-N 1 0 154.217 0.471 40 0 ACABRO Cc1nc([C@@H]([NH3+])C(C)C)nn1C 95534817 343684366 /nfs/dbraw/zinc/68/43/66/343684366.db2.gz PSUGFCJHPYWKGC-ZETCQYMHSA-N 1 0 168.244 0.779 40 0 ACABRO CC(C)Oc1ccnc(C[NH3+])n1 95635314 343684974 /nfs/dbraw/zinc/68/49/74/343684974.db2.gz PDXFKTCHYFLJSE-UHFFFAOYSA-N 1 0 167.212 0.723 40 0 in-vitro ACABRO [NH3+]Cc1cnc(F)c(F)c1 95631134 343685052 /nfs/dbraw/zinc/68/50/52/343685052.db2.gz GJCPAMCJDPRJCJ-UHFFFAOYSA-N 1 0 144.124 0.819 40 0 ACABRO CC1(C)[C@H]2C[NH2+][C@@H](CO)[C@H]21 95743229 343687153 /nfs/dbraw/zinc/68/71/53/343687153.db2.gz XYHWQEDJUAJEAU-ACZMJKKPSA-N 1 0 141.214 0.223 40 0 ACABRO Cc1cncc(F)c1C[NH3+] 95768495 343687467 /nfs/dbraw/zinc/68/74/67/343687467.db2.gz CHJVSENERKXRAC-UHFFFAOYSA-N 1 0 140.161 0.988 40 0 ACABRO Cc1cc(F)c[nH+]c1NN 95830499 343688157 /nfs/dbraw/zinc/68/81/57/343688157.db2.gz HMTJVMXJVSCPMW-UHFFFAOYSA-N 1 0 141.149 0.815 40 0 ACABRO Cc1[nH+]c(NN)ccc1F 95830501 343688246 /nfs/dbraw/zinc/68/82/46/343688246.db2.gz HMVGQVBFUMIYJS-UHFFFAOYSA-N 1 0 141.149 0.815 40 0 ACABRO C[N@@H+]1CC[C@@H](C2OCCO2)C1 95936791 343691761 /nfs/dbraw/zinc/69/17/61/343691761.db2.gz ZVGPTNYXIQBVKF-SSDOTTSWSA-N 1 0 157.213 0.311 40 0 ACABRO C[N@@H+]1CC[C@H](C2OCCO2)C1 95936790 343691772 /nfs/dbraw/zinc/69/17/72/343691772.db2.gz ZVGPTNYXIQBVKF-ZETCQYMHSA-N 1 0 157.213 0.311 40 0 ACABRO CN1CC[C@@]12CC[NH2+]C2 95936730 343691862 /nfs/dbraw/zinc/69/18/62/343691862.db2.gz GFANVZVARJDUIM-SSDOTTSWSA-N 1 0 126.203 0.054 40 0 ACABRO CCn1c(C[NH3+])nc2ccncc21 96032941 343693418 /nfs/dbraw/zinc/69/34/18/343693418.db2.gz XXVCNPPYNPFERO-UHFFFAOYSA-N 1 0 176.223 0.910 40 0 ACABRO CNC(=O)N1CC[C@]12CCC[NH2+]C2 96078034 343694279 /nfs/dbraw/zinc/69/42/79/343694279.db2.gz DCCNOVUISKSSBI-VIFPVBQESA-N 1 0 183.255 0.154 40 0 ACABRO C[N@@H+]1CC[C@]2(CCCO2)C1 96051028 343694286 /nfs/dbraw/zinc/69/42/86/343694286.db2.gz BSTAKPHVNCQMES-MRVPVSSYSA-N 1 0 141.214 0.871 40 0 ACABRO CC[C@H](C)N1CCOC2(C[NH2+]C2)C1 96050995 343694382 /nfs/dbraw/zinc/69/43/82/343694382.db2.gz DLKCZGZIXJFTFR-VIFPVBQESA-N 1 0 184.283 0.459 40 0 ACABRO CC(C)N1C[C@H]2CC[NH2+][C@H]2C1 96054080 343694410 /nfs/dbraw/zinc/69/44/10/343694410.db2.gz AQPPIBINCHUZOY-BDAKNGLRSA-N 1 0 154.257 0.689 40 0 ACABRO C[N@@H+]1CC[C@@]2(CCCO2)C1 96051029 343694425 /nfs/dbraw/zinc/69/44/25/343694425.db2.gz BSTAKPHVNCQMES-QMMMGPOBSA-N 1 0 141.214 0.871 40 0 ACABRO CCn1c2c(ccc1=O)C[C@@H]([NH3+])CC2 96260639 343694777 /nfs/dbraw/zinc/69/47/77/343694777.db2.gz FAFLLIORHPFYFQ-VIFPVBQESA-N 1 0 192.262 0.684 40 0 ACABRO CC[C@@]1(C)CNC[C@@H](C)[NH2+]1 96125873 343694792 /nfs/dbraw/zinc/69/47/92/343694792.db2.gz QWYAKSBEBDNWID-SFYZADRCSA-N 1 0 142.246 0.736 40 0 ACABRO CC[C@@]1(C)CNC[C@H](C)[NH2+]1 96125871 343694811 /nfs/dbraw/zinc/69/48/11/343694811.db2.gz QWYAKSBEBDNWID-YUMQZZPRSA-N 1 0 142.246 0.736 40 0 ACABRO CN1CCOC[C@]2(CCC[NH2+]C2)C1 96229334 343694859 /nfs/dbraw/zinc/69/48/59/343694859.db2.gz BVCPRJPZIZXPLM-JTQLQIEISA-N 1 0 184.283 0.318 40 0 ACABRO CNC(=O)[C@H]1CCC2(CC[NH2+]CC2)C1 96227832 343694928 /nfs/dbraw/zinc/69/49/28/343694928.db2.gz JFJWXHACSNBKLA-VIFPVBQESA-N 1 0 196.294 0.902 40 0 ACABRO Cc1ccc2c(n1)N(C)CC[NH2+]C2 96260857 343694941 /nfs/dbraw/zinc/69/49/41/343694941.db2.gz OMLNCOONAQDILW-UHFFFAOYSA-N 1 0 177.251 0.929 40 0 ACABRO CC[C@]1(C)CNC[C@@H](C)[NH2+]1 96125872 343694996 /nfs/dbraw/zinc/69/49/96/343694996.db2.gz QWYAKSBEBDNWID-HTQZYQBOSA-N 1 0 142.246 0.736 40 0 ACABRO CCn1c2c(ccc1=O)C[C@H]([NH3+])CC2 96260640 343695031 /nfs/dbraw/zinc/69/50/31/343695031.db2.gz FAFLLIORHPFYFQ-SECBINFHSA-N 1 0 192.262 0.684 40 0 ACABRO CCCN1CC[C@@]2(CCC[NH2+]C2)C1=O 96157220 343695053 /nfs/dbraw/zinc/69/50/53/343695053.db2.gz XSVBZMBYVDNPJQ-LLVKDONJSA-N 1 0 196.294 0.999 40 0 ACABRO CC(C)[NH2+]C[C@H]1Cn2ccnc2CO1 96269273 343695099 /nfs/dbraw/zinc/69/50/99/343695099.db2.gz QJNJGKBWSONYNM-VIFPVBQESA-N 1 0 195.266 0.780 40 0 biogenic,in-vitro ACABRO CCCN1CC[C@]2(CCC[NH2+]C2)C1=O 96157219 343695120 /nfs/dbraw/zinc/69/51/20/343695120.db2.gz XSVBZMBYVDNPJQ-NSHDSACASA-N 1 0 196.294 0.999 40 0 ACABRO C[N@@H+]1CCC[C@H](C[NH2+]CC(=O)[O-])C1 96319954 343695786 /nfs/dbraw/zinc/69/57/86/343695786.db2.gz LFSQIGFTDQTQBK-MRVPVSSYSA-N 1 0 186.255 0.002 40 0 ACABRO CN(CC[NH3+])Cc1cccnc1 96319877 343695857 /nfs/dbraw/zinc/69/58/57/343695857.db2.gz HIQCGSQOABRTFF-UHFFFAOYSA-N 1 0 165.240 0.472 40 0 ACABRO C[N@@H+]1CCC[C@@H](C[NH2+]CC(=O)[O-])C1 96319955 343696061 /nfs/dbraw/zinc/69/60/61/343696061.db2.gz LFSQIGFTDQTQBK-QMMMGPOBSA-N 1 0 186.255 0.002 40 0 ACABRO C[NH2+]C[C@@H]1[C@@H]2CCO[C@@H]21 96509269 343697057 /nfs/dbraw/zinc/69/70/57/343697057.db2.gz ADJGNVSEIUBFEB-XVMARJQXSA-N 1 0 127.187 0.241 40 0 ACABRO CCn1cc([C@@H]2C[C@@H]2[NH3+])cn1 96509246 343697142 /nfs/dbraw/zinc/69/71/42/343697142.db2.gz UPRHBEBDTSXHGQ-YUMQZZPRSA-N 1 0 151.213 0.718 40 0 ACABRO CC(C)Cn1cc(NC(=O)C[NH3+])cn1 96509148 343697208 /nfs/dbraw/zinc/69/72/08/343697208.db2.gz JHAOWSMQNOGBDA-UHFFFAOYSA-N 1 0 196.254 0.436 40 0 ACABRO CCn1ccc(C2([NH3+])CC2)n1 96509251 343697279 /nfs/dbraw/zinc/69/72/79/343697279.db2.gz MDNKQCRWLGBXDK-UHFFFAOYSA-N 1 0 151.213 0.851 40 0 ACABRO CCn1cc(C2([NH3+])CC2)cn1 96509250 343697284 /nfs/dbraw/zinc/69/72/84/343697284.db2.gz KFDGRTPNUNVDFZ-UHFFFAOYSA-N 1 0 151.213 0.851 40 0 ACABRO C[C@](N)(C[NH3+])c1ccncc1 96509471 343697352 /nfs/dbraw/zinc/69/73/52/343697352.db2.gz CCJNSBZSKFASSY-QMMMGPOBSA-N 1 0 151.213 0.214 40 0 ACABRO CCn1cc([C@@H]2C[C@H]2[NH3+])cn1 96509248 343697374 /nfs/dbraw/zinc/69/73/74/343697374.db2.gz UPRHBEBDTSXHGQ-JGVFFNPUSA-N 1 0 151.213 0.718 40 0 ACABRO CCn1ccc(=O)c(C[NH3+])c1 96510543 343697558 /nfs/dbraw/zinc/69/75/58/343697558.db2.gz CILVMOIOSZUWRP-UHFFFAOYSA-N 1 0 152.197 0.327 40 0 ACABRO C[C@H]([NH3+])c1nc2cnccc2c(=O)[nH]1 96510438 343697776 /nfs/dbraw/zinc/69/77/76/343697776.db2.gz NMHZSJDWVAKOBO-YFKPBYRVSA-N 1 0 190.206 0.338 40 0 ACABRO Cc1noc(-c2cccn2CC[NH3+])n1 96517058 343697808 /nfs/dbraw/zinc/69/78/08/343697808.db2.gz DQEDALOTGSFXNJ-UHFFFAOYSA-N 1 0 192.222 0.805 40 0 ACABRO CC1(CO[C@@H]2CCC[NH2+]C2)COC1 96510481 343697866 /nfs/dbraw/zinc/69/78/66/343697866.db2.gz SZVCXHUEWJVIRV-SECBINFHSA-N 1 0 185.267 0.792 40 0 ACABRO CCn1cc2c(n1)CC[NH2+]C2 96510406 343697883 /nfs/dbraw/zinc/69/78/83/343697883.db2.gz JZKZDGHAZCVDBU-UHFFFAOYSA-N 1 0 151.213 0.549 40 0 ACABRO CCc1ncn([C@@H]2CCC[NH2+]C2)n1 96511137 343697909 /nfs/dbraw/zinc/69/79/09/343697909.db2.gz BLELCNABTZNROZ-MRVPVSSYSA-N 1 0 180.255 0.765 40 0 ACABRO Cc1[nH]c(=O)c(C[NH3+])c(C)c1F 96515775 343697911 /nfs/dbraw/zinc/69/79/11/343697911.db2.gz GSGIFDHBMRRMRY-UHFFFAOYSA-N 1 0 170.187 0.590 40 0 ACABRO Cn1ccc(CNCC[NH+](C)C)n1 96524388 343698164 /nfs/dbraw/zinc/69/81/64/343698164.db2.gz DKUXXWLYRLCTAO-UHFFFAOYSA-N 1 0 182.271 0.071 40 0 ACABRO CC[C@H]([C@H](C)[NH3+])S(C)(=O)=O 96524914 343698170 /nfs/dbraw/zinc/69/81/70/343698170.db2.gz JHMNSRNFWLUGNS-NTSWFWBYSA-N 1 0 165.258 0.157 40 0 ACABRO Cc1nn(C)cc1CN(C)CC[NH3+] 96523727 343698176 /nfs/dbraw/zinc/69/81/76/343698176.db2.gz GQWYQJJHWSGSHH-UHFFFAOYSA-N 1 0 182.271 0.119 40 0 ACABRO CCn1cc(CN(C)CC[NH3+])c(C)n1 96523729 343698179 /nfs/dbraw/zinc/69/81/79/343698179.db2.gz IGWUQYZBIJSQFF-UHFFFAOYSA-N 1 0 196.298 0.602 40 0 ACABRO CCn1ccc(CN2CC[C@@H]([NH3+])C2)n1 96523522 343698181 /nfs/dbraw/zinc/69/81/81/343698181.db2.gz IVEICPFFYDYOST-SECBINFHSA-N 1 0 194.282 0.436 40 0 ACABRO CC[C@H]([C@@H](C)[NH3+])S(C)(=O)=O 96524912 343698188 /nfs/dbraw/zinc/69/81/88/343698188.db2.gz JHMNSRNFWLUGNS-PHDIDXHHSA-N 1 0 165.258 0.157 40 0 ACABRO Cc1cc(CN2CC[C@H]([NH3+])C2)[nH]n1 96523525 343698203 /nfs/dbraw/zinc/69/82/03/343698203.db2.gz LOEVWPGFVIGNBN-QMMMGPOBSA-N 1 0 180.255 0.251 40 0 ACABRO Cc1nn(C)cc1CN(C)C[C@H](C)[NH3+] 96523909 343698234 /nfs/dbraw/zinc/69/82/34/343698234.db2.gz KVQTWQSJFLUZRV-QMMMGPOBSA-N 1 0 196.298 0.508 40 0 ACABRO Cc1noc(C)c1CCN(C)CC[NH3+] 96523721 343698265 /nfs/dbraw/zinc/69/82/65/343698265.db2.gz JXEIEIRSOZUOGX-UHFFFAOYSA-N 1 0 197.282 0.724 40 0 ACABRO CC[C@@H]([C@@H](C)[NH3+])S(C)(=O)=O 96524911 343698268 /nfs/dbraw/zinc/69/82/68/343698268.db2.gz JHMNSRNFWLUGNS-RITPCOANSA-N 1 0 165.258 0.157 40 0 ACABRO CCn1ccc(CN2CC[C@H]([NH3+])C2)n1 96523521 343698272 /nfs/dbraw/zinc/69/82/72/343698272.db2.gz IVEICPFFYDYOST-VIFPVBQESA-N 1 0 194.282 0.436 40 0 ACABRO CC[C@@H]([C@H]([NH3+])C1CC1)S(C)(=O)=O 96524923 343698314 /nfs/dbraw/zinc/69/83/14/343698314.db2.gz DMIOCDDHDMUXTM-JGVFFNPUSA-N 1 0 191.296 0.547 40 0 ACABRO C[C@H]([C@H]([NH3+])C1CC1)S(C)(=O)=O 96524808 343698337 /nfs/dbraw/zinc/69/83/37/343698337.db2.gz GNTXEGLLXMSUOA-VDTYLAMSSA-N 1 0 177.269 0.157 40 0 ACABRO CCn1ccc([C@@H](O)CC[NH3+])n1 96524386 343698357 /nfs/dbraw/zinc/69/83/57/343698357.db2.gz HMATUIUVIRDPRM-QMMMGPOBSA-N 1 0 169.228 0.285 40 0 ACABRO C[C@H]([C@H]([NH3+])C(C)(C)C)S(C)(=O)=O 96524804 343698360 /nfs/dbraw/zinc/69/83/60/343698360.db2.gz NGTWJDXWICVFSN-RQJHMYQMSA-N 1 0 193.312 0.793 40 0 ACABRO CCn1ccc([C@H](O)CC[NH3+])n1 96524385 343698400 /nfs/dbraw/zinc/69/84/00/343698400.db2.gz HMATUIUVIRDPRM-MRVPVSSYSA-N 1 0 169.228 0.285 40 0 ACABRO CC[C@H]([C@H]([NH3+])C1CC1)S(C)(=O)=O 96524924 343698403 /nfs/dbraw/zinc/69/84/03/343698403.db2.gz DMIOCDDHDMUXTM-HTQZYQBOSA-N 1 0 191.296 0.547 40 0 ACABRO CCn1nccc1CN1CC[C@@H]([NH3+])C1 96523524 343698409 /nfs/dbraw/zinc/69/84/09/343698409.db2.gz LXYYGLUGEUQWAP-SECBINFHSA-N 1 0 194.282 0.436 40 0 ACABRO C[C@H]([C@@H]([NH3+])C1CC1)S(C)(=O)=O 96524810 343698445 /nfs/dbraw/zinc/69/84/45/343698445.db2.gz GNTXEGLLXMSUOA-IYSWYEEDSA-N 1 0 177.269 0.157 40 0 ACABRO CC(C)[C@H](CO)[NH2+]Cc1ccn(C)n1 96524394 343698468 /nfs/dbraw/zinc/69/84/68/343698468.db2.gz DLWQGMQBWIOSCZ-JTQLQIEISA-N 1 0 197.282 0.527 40 0 ACABRO C[C@H]([NH3+])c1ccn(CCF)n1 96524114 343698501 /nfs/dbraw/zinc/69/85/01/343698501.db2.gz QDLATGCIUMPMDQ-LURJTMIESA-N 1 0 157.192 0.872 40 0 ACABRO CCn1nccc1CN1CC[C@H]([NH3+])C1 96523523 343698515 /nfs/dbraw/zinc/69/85/15/343698515.db2.gz LXYYGLUGEUQWAP-VIFPVBQESA-N 1 0 194.282 0.436 40 0 ACABRO C[NH2+]CC(=O)NC1CCSCC1 96523446 343698517 /nfs/dbraw/zinc/69/85/17/343698517.db2.gz QJWJBLVLLGHUDK-UHFFFAOYSA-N 1 0 188.296 0.218 40 0 ACABRO CCn1ncc(CN(C)CC[NH3+])c1C 96523725 343698543 /nfs/dbraw/zinc/69/85/43/343698543.db2.gz SHFGHFLKBNYDDU-UHFFFAOYSA-N 1 0 196.298 0.602 40 0 ACABRO C[C@H]([C@@H]([NH3+])C(C)(C)C)S(C)(=O)=O 96524806 343698560 /nfs/dbraw/zinc/69/85/60/343698560.db2.gz NGTWJDXWICVFSN-RNFRBKRXSA-N 1 0 193.312 0.793 40 0 ACABRO C[NH2+]CCN(C)Cc1cn(C)nc1C 96523948 343698580 /nfs/dbraw/zinc/69/85/80/343698580.db2.gz PYALHFJJWKRGJD-UHFFFAOYSA-N 1 0 196.298 0.380 40 0 ACABRO CC[C@@H]([C@@H]([NH3+])C1CC1)S(C)(=O)=O 96524925 343698693 /nfs/dbraw/zinc/69/86/93/343698693.db2.gz DMIOCDDHDMUXTM-YUMQZZPRSA-N 1 0 191.296 0.547 40 0 ACABRO C[C@H]1CC[C@@H]1C[NH2+]CCO 96526526 343698735 /nfs/dbraw/zinc/69/87/35/343698735.db2.gz ASADLXZAHATDMM-JGVFFNPUSA-N 1 0 143.230 0.614 40 0 ACABRO CC[C@@H](O)C1(C[NH3+])CC1 96527019 343698741 /nfs/dbraw/zinc/69/87/41/343698741.db2.gz QMBPYLDBXOZJJL-ZCFIWIBFSA-N 1 0 129.203 0.496 40 0 ACABRO C[C@H]1C[C@]1(C[NH3+])[C@@H](C)O 96527078 343698768 /nfs/dbraw/zinc/69/87/68/343698768.db2.gz DKSJVOCBDQPCEE-RRKCRQDMSA-N 1 0 129.203 0.352 40 0 ACABRO C[C@H]1CC[C@H]1C[NH2+]CCO 96526530 343698803 /nfs/dbraw/zinc/69/88/03/343698803.db2.gz ASADLXZAHATDMM-YUMQZZPRSA-N 1 0 143.230 0.614 40 0 ACABRO C[C@@H]1C[C@@]1(C[NH3+])[C@H](O)C1CC1 96527102 343698860 /nfs/dbraw/zinc/69/88/60/343698860.db2.gz WFORLZMGKUDOGY-VDAHYXPESA-N 1 0 155.241 0.742 40 0 ACABRO CC[C@H](O)[C@]1(C[NH3+])C[C@@H]1C 96527080 343698890 /nfs/dbraw/zinc/69/88/90/343698890.db2.gz HKGNIPPAWXNBOR-FXQIFTODSA-N 1 0 143.230 0.742 40 0 ACABRO CC[C@@H]([C@H](C)[NH3+])S(=O)(=O)CC 96524984 343698913 /nfs/dbraw/zinc/69/89/13/343698913.db2.gz PPKATCJNZIBYPG-BQBZGAKWSA-N 1 0 179.285 0.547 40 0 ACABRO CC(C)[N@@H+]1CC[C@@]2(CNCCO2)C1 96526543 343698922 /nfs/dbraw/zinc/69/89/22/343698922.db2.gz MTNHQXVKWHMIRR-SNVBAGLBSA-N 1 0 184.283 0.459 40 0 ACABRO CC(C)[N@@H+]1CC[C@]2(CNCCO2)C1 96526541 343698959 /nfs/dbraw/zinc/69/89/59/343698959.db2.gz MTNHQXVKWHMIRR-JTQLQIEISA-N 1 0 184.283 0.459 40 0 ACABRO C[C@H]([NH3+])c1ccc(OC2COC2)nc1 96526636 343698967 /nfs/dbraw/zinc/69/89/67/343698967.db2.gz GLKKZISWEVGMJW-ZETCQYMHSA-N 1 0 194.234 0.879 40 0 ACABRO CC[C@@H](O)[C@@]1(C[NH3+])C[C@@H]1C 96527085 343699013 /nfs/dbraw/zinc/69/90/13/343699013.db2.gz HKGNIPPAWXNBOR-XLPZGREQSA-N 1 0 143.230 0.742 40 0 ACABRO CC(C)[C@@H](O)[C@]1(C[NH3+])C[C@@H]1C 96527096 343699016 /nfs/dbraw/zinc/69/90/16/343699016.db2.gz AERBHUPKYOWSLY-YIZRAAEISA-N 1 0 157.257 0.988 40 0 ACABRO C[C@H]1C[C@@]1(C[NH3+])[C@@H](C)O 96527073 343699022 /nfs/dbraw/zinc/69/90/22/343699022.db2.gz DKSJVOCBDQPCEE-XVMARJQXSA-N 1 0 129.203 0.352 40 0 ACABRO CC[C@H](O)C1(C[NH3+])CC1 96527017 343699033 /nfs/dbraw/zinc/69/90/33/343699033.db2.gz QMBPYLDBXOZJJL-LURJTMIESA-N 1 0 129.203 0.496 40 0 ACABRO C[C@H](O)C1(C[NH3+])CC1 96527013 343699055 /nfs/dbraw/zinc/69/90/55/343699055.db2.gz TWEHHQLMJNJXOR-YFKPBYRVSA-N 1 0 115.176 0.106 40 0 ACABRO CC[C@H](O)[C@@]1(C[NH3+])C[C@@H]1C 96527083 343699068 /nfs/dbraw/zinc/69/90/68/343699068.db2.gz HKGNIPPAWXNBOR-BIIVOSGPSA-N 1 0 143.230 0.742 40 0 ACABRO CC(C)c1cnn(CC[NH3+])c1 96528841 343699293 /nfs/dbraw/zinc/69/92/93/343699293.db2.gz FEYPJZLNSAUPHC-UHFFFAOYSA-N 1 0 153.229 0.965 40 0 ACABRO Cc1cc(N2CCC(C[NH3+])CC2)n[nH]1 96531594 343699323 /nfs/dbraw/zinc/69/93/23/343699323.db2.gz OCWWQBITUXAQPX-UHFFFAOYSA-N 1 0 194.282 0.893 40 0 ACABRO CC(C)n1ccc(=O)c(C[NH3+])c1 96529576 343699372 /nfs/dbraw/zinc/69/93/72/343699372.db2.gz JBJNGGSIGJHHAD-UHFFFAOYSA-N 1 0 166.224 0.888 40 0 ACABRO C[C@H]1C[C@@H](S(C)(=O)=O)C[C@@H]1C[NH3+] 96532655 343699400 /nfs/dbraw/zinc/69/94/00/343699400.db2.gz NYQGIXRNKGEZOA-XLPZGREQSA-N 1 0 191.296 0.404 40 0 ACABRO C[C@H]1C[C@H](S(C)(=O)=O)C[C@@H]1C[NH3+] 96532651 343699435 /nfs/dbraw/zinc/69/94/35/343699435.db2.gz NYQGIXRNKGEZOA-RNJXMRFFSA-N 1 0 191.296 0.404 40 0 ACABRO CCn1nc(C)cc1[C@@H](O)CC[NH3+] 96529933 343699488 /nfs/dbraw/zinc/69/94/88/343699488.db2.gz HWCBZMVJHLGBND-VIFPVBQESA-N 1 0 183.255 0.594 40 0 ACABRO CCc1cnn(CC[NH3+])c1 96528838 343699506 /nfs/dbraw/zinc/69/95/06/343699506.db2.gz YCNZJCSZSWNVHU-UHFFFAOYSA-N 1 0 139.202 0.404 40 0 ACABRO CCn1nc(C)cc1[C@H](O)CC[NH3+] 96529932 343699513 /nfs/dbraw/zinc/69/95/13/343699513.db2.gz HWCBZMVJHLGBND-SECBINFHSA-N 1 0 183.255 0.594 40 0 ACABRO [NH3+]Cc1cccc2c1OCCN2 96868726 343701216 /nfs/dbraw/zinc/70/12/16/343701216.db2.gz CCFPAXVPLHNINM-UHFFFAOYSA-N 1 0 164.208 0.950 40 0 ACABRO C1CC(C[NH+]2CCOCC2)CCO1 98177382 343706034 /nfs/dbraw/zinc/70/60/34/343706034.db2.gz KWYLXUUFGSNETM-UHFFFAOYSA-N 1 0 185.267 0.745 40 0 ACABRO Cc1cnc(Cl)nc1C[NH3+] 98181609 343706470 /nfs/dbraw/zinc/70/64/70/343706470.db2.gz SVPDEWHTCZBCLJ-UHFFFAOYSA-N 1 0 157.604 0.897 40 0 ACABRO CC(C)[C@H]1C[C@@H](O)CC[NH2+]1 98180720 343706607 /nfs/dbraw/zinc/70/66/07/343706607.db2.gz BOGONQZBEUCYFM-JGVFFNPUSA-N 1 0 143.230 0.755 40 0 in-vitro ACABRO [NH3+]C[C@H]1COc2cscc2O1 98188656 343707072 /nfs/dbraw/zinc/70/70/72/343707072.db2.gz OMODOTVFILQOGO-YFKPBYRVSA-N 1 0 171.221 0.847 40 0 ACABRO CN1CC[C@@H]([NH3+])C(F)(F)C1 98188431 343707169 /nfs/dbraw/zinc/70/71/69/343707169.db2.gz ZDIKJUFGUYAAGP-RXMQYKEDSA-N 1 0 150.172 0.285 40 0 ACABRO [NH3+]C[C@@H]1COc2cscc2O1 98188655 343707223 /nfs/dbraw/zinc/70/72/23/343707223.db2.gz OMODOTVFILQOGO-RXMQYKEDSA-N 1 0 171.221 0.847 40 0 ACABRO CN1CC[C@H]([NH3+])C(F)(F)C1 98188430 343707224 /nfs/dbraw/zinc/70/72/24/343707224.db2.gz ZDIKJUFGUYAAGP-YFKPBYRVSA-N 1 0 150.172 0.285 40 0 ACABRO C[N@@H+]1[C@H]2CC[C@@H]1C[C@H](CO)C2 100017946 343708812 /nfs/dbraw/zinc/70/88/12/343708812.db2.gz BIGDJAVQKHVADY-AYMMMOKOSA-N 1 0 155.241 0.852 40 0 ACABRO C[C@H]1CN(C2=[NH+]CCN2)C[C@H](C)O1 100080425 343710603 /nfs/dbraw/zinc/71/06/03/343710603.db2.gz SPHOJUFJKJJFIR-YUMQZZPRSA-N 1 0 183.255 0.055 40 0 ACABRO C[C@H]1C[C@@H]([NH3+])C1 100089510 343710892 /nfs/dbraw/zinc/71/08/92/343710892.db2.gz GNHDRVDLNQEOPA-URHBZAFASA-N 1 0 85.150 0.744 40 0 ACABRO CCC[N@@H+]1CCC(O)=C(C(C)=O)C1 100129058 343711363 /nfs/dbraw/zinc/71/13/63/343711363.db2.gz RWBKNDNTZQXOFU-SECBINFHSA-N 1 0 183.251 0.876 40 0 ACABRO CCC[N@@H+]1CCC(O)=C(C(C)=O)C1 100129057 343711435 /nfs/dbraw/zinc/71/14/35/343711435.db2.gz RWBKNDNTZQXOFU-VIFPVBQESA-N 1 0 183.251 0.876 40 0 ACABRO C[C@H]1C[NH2+]C=C(N)S1 100259077 343714159 /nfs/dbraw/zinc/71/41/59/343714159.db2.gz AVVCDPVFZLVVDU-BYPYZUCNSA-N 1 0 130.216 0.469 40 0 ACABRO Cc1[nH]cc(N)[nH+]1 100380718 343716171 /nfs/dbraw/zinc/71/61/71/343716171.db2.gz JPJMLQRVGZBWPD-UHFFFAOYSA-N 1 0 97.121 0.300 40 0 ACABRO CC1=C(C)[N+](=O)C(C)(C)[C@H](O)N1O 100736557 343720123 /nfs/dbraw/zinc/72/01/23/343720123.db2.gz DSGAEJCTADBXBG-ZETCQYMHSA-N 1 0 186.211 0.039 40 0 ACABRO C1[NH2+]C[C@@H]2[C@H]1C[C@H]1CCN12 101273888 343723122 /nfs/dbraw/zinc/72/31/22/343723122.db2.gz UHXHEZZUORBPBE-XLPZGREQSA-N 1 0 138.214 0.052 40 0 ACABRO C1CN2[C@H]1C[C@@H]1C[NH2+]C[C@H]12 101273886 343723159 /nfs/dbraw/zinc/72/31/59/343723159.db2.gz UHXHEZZUORBPBE-BWZBUEFSSA-N 1 0 138.214 0.052 40 0 ACABRO CN1C[C@@H]2CC[C@H]1C[NH2+]2 101620253 343724466 /nfs/dbraw/zinc/72/44/66/343724466.db2.gz GXIMUJOQZCMEFY-BQBZGAKWSA-N 1 0 126.203 0.052 40 0 ACABRO C[C@H]1CCN(C)[C@@H](C[NH3+])C1 101629580 343724499 /nfs/dbraw/zinc/72/44/99/343724499.db2.gz SQAOMMIAXLVXMC-JGVFFNPUSA-N 1 0 142.246 0.675 40 0 in-vitro ACABRO C[N@@H+]1[C@@H]2C=C[C@H]1C[C@@H](O)C2 101661466 343724924 /nfs/dbraw/zinc/72/49/24/343724924.db2.gz GXSKBBRWKUAYEJ-JIGDXULJSA-N 1 0 139.198 0.380 40 0 ACABRO CC(C)NC(=O)C[C@@H]1[C@@H]2C[NH2+]C[C@@H]21 101910977 343725274 /nfs/dbraw/zinc/72/52/74/343725274.db2.gz ULPIXYAMEDNMAM-AYMMMOKOSA-N 1 0 182.267 0.367 40 0 ACABRO C[N@H+]1[C@@H]2CSC[C@H]1C[C@@H](O)C2 102263554 343725950 /nfs/dbraw/zinc/72/59/50/343725950.db2.gz DSYHKDDLZXNWCG-RNLVFQAGSA-N 1 0 173.281 0.557 40 0 ACABRO C[N@H+]1[C@@H]2CSC[C@H]1C[C@H](O)C2 102263551 343725956 /nfs/dbraw/zinc/72/59/56/343725956.db2.gz DSYHKDDLZXNWCG-JIGDXULJSA-N 1 0 173.281 0.557 40 0 ACABRO C[C@H]1C[N@H+](C)[C@H](C)C[C@H]1O 102981566 343726460 /nfs/dbraw/zinc/72/64/60/343726460.db2.gz ZMPIXCGEZCZGGJ-XLPZGREQSA-N 1 0 143.230 0.707 40 0 ACABRO C[C@H]1[C@H](C)C[C@H](O)C[N@@H+]1C 102981581 343726482 /nfs/dbraw/zinc/72/64/82/343726482.db2.gz JTTKTZJDDQRYJR-CSMHCCOUSA-N 1 0 143.230 0.707 40 0 ACABRO C[C@H]1C[N@H+](C)[C@@H](C)C[C@H]1O 102981570 343726495 /nfs/dbraw/zinc/72/64/95/343726495.db2.gz ZMPIXCGEZCZGGJ-BIIVOSGPSA-N 1 0 143.230 0.707 40 0 ACABRO C[C@H]1[C@H](C)C[C@@H](O)C[N@@H+]1C 102981579 343726518 /nfs/dbraw/zinc/72/65/18/343726518.db2.gz JTTKTZJDDQRYJR-GJMOJQLCSA-N 1 0 143.230 0.707 40 0 ACABRO CCCNC(=O)NCCC[NH+](C)C 103785510 343728029 /nfs/dbraw/zinc/72/80/29/343728029.db2.gz ADNLVOSHOBKLES-UHFFFAOYSA-N 1 0 187.287 0.647 40 0 ACABRO OC[C@@H]1C[NH2+]C[C@H]1c1ccco1 104506210 343732161 /nfs/dbraw/zinc/73/21/61/343732161.db2.gz GLPRFENRPIOHIV-JGVFFNPUSA-N 1 0 167.208 0.575 40 0 ACABRO Cc1c[nH+]c(NN)c(F)c1 104569053 343732890 /nfs/dbraw/zinc/73/28/90/343732890.db2.gz GDAYSXGGKWOQSP-UHFFFAOYSA-N 1 0 141.149 0.815 40 0 ACABRO COC(OC)[C@@H](C)CC[NH3+] 104588111 343733466 /nfs/dbraw/zinc/73/34/66/343733466.db2.gz HQFQHAMBZWQMGU-LURJTMIESA-N 1 0 147.218 0.590 40 0 ACABRO COC(OC)[C@H](C)CC[NH3+] 104588112 343733567 /nfs/dbraw/zinc/73/35/67/343733567.db2.gz HQFQHAMBZWQMGU-ZCFIWIBFSA-N 1 0 147.218 0.590 40 0 ACABRO COC(=O)[C@@]1([NH3+])CC[C@@H]1C 104595505 343733720 /nfs/dbraw/zinc/73/37/20/343733720.db2.gz PGEZFAMUYBMWMH-CAHLUQPWSA-N 1 0 143.186 0.287 40 0 ACABRO [NH3+]C[C@H]1C[C@H]2C=C[C@@H]1O2 104634378 343734048 /nfs/dbraw/zinc/73/40/48/343734048.db2.gz OUUFJVPPPLAXOC-QYNIQEEDSA-N 1 0 125.171 0.289 40 0 ACABRO C[C@H]1CC[C@@H](C(C)(C)O)[NH2+]1 104625983 343734197 /nfs/dbraw/zinc/73/41/97/343734197.db2.gz HMXPKRUPFUYKLP-BQBZGAKWSA-N 1 0 143.230 0.898 40 0 ACABRO CC(C)[C@H]([NH3+])CF 104648181 343734584 /nfs/dbraw/zinc/73/45/84/343734584.db2.gz ZRJYSDSGKGRTJF-RXMQYKEDSA-N 1 0 105.156 0.939 40 0 ACABRO CP1(=O)CC[NH2+]CC1 104691555 343735350 /nfs/dbraw/zinc/73/53/50/343735350.db2.gz UHFYKYIWDOJNDR-UHFFFAOYSA-N 1 0 133.131 0.583 40 0 ACABRO OC[C@H]1C[NH2+]C[C@@H]1c1ccco1 105640176 343736671 /nfs/dbraw/zinc/73/66/71/343736671.db2.gz GLPRFENRPIOHIV-SFYZADRCSA-N 1 0 167.208 0.575 40 0 ACABRO C[C@H]1C[C@@H](CO)CC[NH2+]1 107114809 343740002 /nfs/dbraw/zinc/74/00/02/343740002.db2.gz WSMNQSMDEJXCTR-BQBZGAKWSA-N 1 0 129.203 0.367 40 0 in-vitro ACABRO C[C@H]1C[C@@](C)(O)CC[NH2+]1 107114856 343740123 /nfs/dbraw/zinc/74/01/23/343740123.db2.gz DSSNRINCDHFRRK-BQBZGAKWSA-N 1 0 129.203 0.509 40 0 in-vitro ACABRO C[C@H]1C[C@](C)(O)CC[NH2+]1 107114859 343740154 /nfs/dbraw/zinc/74/01/54/343740154.db2.gz DSSNRINCDHFRRK-NKWVEPMBSA-N 1 0 129.203 0.509 40 0 in-vitro ACABRO CN(c1ccncn1)C1CC[NH2+]CC1 107179843 343746837 /nfs/dbraw/zinc/74/68/37/343746837.db2.gz IZXPMWCOTZYTNN-UHFFFAOYSA-N 1 0 192.266 0.665 40 0 ACABRO CC(C)[N@@H+]1C[C@H](O)C[C@@H]1C 107218405 343747285 /nfs/dbraw/zinc/74/72/85/343747285.db2.gz XTBRTPMIUKLFRC-JGVFFNPUSA-N 1 0 143.230 0.850 40 0 ACABRO CC(C)[N@@H+]1C[C@@H](O)C[C@@H]1C 107218398 343747464 /nfs/dbraw/zinc/74/74/64/343747464.db2.gz XTBRTPMIUKLFRC-YUMQZZPRSA-N 1 0 143.230 0.850 40 0 ACABRO C[C@H]1[NH2+]CCC[C@@H]1N(C)C 107259633 343747767 /nfs/dbraw/zinc/74/77/67/343747767.db2.gz FRKBRPAKOHHAKF-SFYZADRCSA-N 1 0 142.246 0.689 40 0 ACABRO C[C@H]1[NH2+]CCC[C@H]1N(C)C 107259627 343747816 /nfs/dbraw/zinc/74/78/16/343747816.db2.gz FRKBRPAKOHHAKF-HTQZYQBOSA-N 1 0 142.246 0.689 40 0 ACABRO C[C@H]1C[NH2+]C[C@@H](N(C)C)C1 107259516 343748013 /nfs/dbraw/zinc/74/80/13/343748013.db2.gz NDDKCFKQFCZNEO-SFYZADRCSA-N 1 0 142.246 0.546 40 0 ACABRO C[C@H]1C[NH2+]C[C@H](N(C)C)C1 107259521 343748098 /nfs/dbraw/zinc/74/80/98/343748098.db2.gz NDDKCFKQFCZNEO-HTQZYQBOSA-N 1 0 142.246 0.546 40 0 ACABRO F[C@@H]1C[NH2+]CC12CC2 107260796 343748394 /nfs/dbraw/zinc/74/83/94/343748394.db2.gz XEIDPQMPQCWEAG-RXMQYKEDSA-N 1 0 115.151 0.708 40 0 ACABRO Cc1nc(N)cc([C@@H]2CCC[NH2+]2)n1 107286604 343748454 /nfs/dbraw/zinc/74/84/54/343748454.db2.gz PRAFUNURJIIJIU-ZETCQYMHSA-N 1 0 178.239 0.792 40 0 ACABRO F[C@H]1C[NH2+]CC12CC2 107260792 343748564 /nfs/dbraw/zinc/74/85/64/343748564.db2.gz XEIDPQMPQCWEAG-YFKPBYRVSA-N 1 0 115.151 0.708 40 0 ACABRO COC(=O)[C@@H]1CCNCC1(F)F 107266945 343748591 /nfs/dbraw/zinc/74/85/91/343748591.db2.gz UNPMSCOAQYZIJX-YFKPBYRVSA-N 1 0 179.166 0.404 40 0 ACABRO COC(=O)[C@H]1CCNCC1(F)F 107266949 343748654 /nfs/dbraw/zinc/74/86/54/343748654.db2.gz UNPMSCOAQYZIJX-RXMQYKEDSA-N 1 0 179.166 0.404 40 0 ACABRO CC(C)[C@@H]([NH3+])CF 107263087 343748685 /nfs/dbraw/zinc/74/86/85/343748685.db2.gz ZRJYSDSGKGRTJF-YFKPBYRVSA-N 1 0 105.156 0.939 40 0 ACABRO Cc1cc(CCC[NH3+])c(C)nn1 107329029 343748861 /nfs/dbraw/zinc/74/88/61/343748861.db2.gz IGDYHSDNVVDOHR-UHFFFAOYSA-N 1 0 165.240 0.985 40 0 ACABRO CCn1cnc(C[NH2+]C)c1 107324147 343749290 /nfs/dbraw/zinc/74/92/90/343749290.db2.gz OFGCNWFOEPUHPD-UHFFFAOYSA-N 1 0 139.202 0.622 40 0 ACABRO COC(=O)c1c[nH+]cc(N)c1N 107330161 343749306 /nfs/dbraw/zinc/74/93/06/343749306.db2.gz UIEBQMMPGYLOJU-UHFFFAOYSA-N 1 0 167.168 0.033 40 0 ACABRO [NH3+]Cc1ncc(C2CC2)cn1 107455171 343749823 /nfs/dbraw/zinc/74/98/23/343749823.db2.gz GCRDQKNNDVNBSB-UHFFFAOYSA-N 1 0 149.197 0.813 40 0 ACABRO CC(C)NC(=O)[C@@H]1C[C@H]2[NH2+]CC[C@H]2O1 107489260 343750191 /nfs/dbraw/zinc/75/01/91/343750191.db2.gz WIQBUFGPABDSRB-HLTSFMKQSA-N 1 0 198.266 0.030 40 0 ACABRO C[NH+](C)C[C@@H]1CNCc2nccn2C1 107491495 343750369 /nfs/dbraw/zinc/75/03/69/343750369.db2.gz ZYIOOMBVZCFRCU-VIFPVBQESA-N 1 0 194.282 0.164 40 0 ACABRO C[C@H]([NH3+])CCN1C[C@@H](C)O[C@H](C)C1 108018001 343750483 /nfs/dbraw/zinc/75/04/83/343750483.db2.gz KXDWRBIAWWLYMN-IVZWLZJFSA-N 1 0 186.299 0.833 40 0 ACABRO [NH3+][C@@H]1C[C@@H]1[C@H]1CCOC1 108022137 343750581 /nfs/dbraw/zinc/75/05/81/343750581.db2.gz MUNGNKIPLVDROV-RRKCRQDMSA-N 1 0 127.187 0.370 40 0 ACABRO [NH3+][C@@H]1C[C@H]1[C@H]1CCOC1 108022141 343750780 /nfs/dbraw/zinc/75/07/80/343750780.db2.gz MUNGNKIPLVDROV-LYFYHCNISA-N 1 0 127.187 0.370 40 0 ACABRO C[C@@]1(c2ccccn2)C[NH2+]CCO1 108291988 343751552 /nfs/dbraw/zinc/75/15/52/343751552.db2.gz IMVOECFZYYZWJQ-JTQLQIEISA-N 1 0 178.235 0.917 40 0 ACABRO C[C@]1(c2cccnc2)C[NH2+]CCO1 108291977 343751595 /nfs/dbraw/zinc/75/15/95/343751595.db2.gz WBACVUKAHZXQOW-SNVBAGLBSA-N 1 0 178.235 0.917 40 0 ACABRO C[C@]1(c2ccccn2)C[NH2+]CCO1 108291985 343751733 /nfs/dbraw/zinc/75/17/33/343751733.db2.gz IMVOECFZYYZWJQ-SNVBAGLBSA-N 1 0 178.235 0.917 40 0 ACABRO C[C@@]1(c2cccnc2)C[NH2+]CCO1 108291980 343751848 /nfs/dbraw/zinc/75/18/48/343751848.db2.gz WBACVUKAHZXQOW-JTQLQIEISA-N 1 0 178.235 0.917 40 0 ACABRO COC(=O)[C@@H]1CC[C@@H](C[NH3+])C1 108366789 343752886 /nfs/dbraw/zinc/75/28/86/343752886.db2.gz BXDPYABJKQOJKC-RNFRBKRXSA-N 1 0 157.213 0.534 40 0 ACABRO COC(=O)[C@H]1CC[C@H](C[NH3+])C1 108366787 343752955 /nfs/dbraw/zinc/75/29/55/343752955.db2.gz BXDPYABJKQOJKC-BQBZGAKWSA-N 1 0 157.213 0.534 40 0 ACABRO COC(=O)[C@@H]1CC[C@H](C[NH3+])C1 108366784 343752969 /nfs/dbraw/zinc/75/29/69/343752969.db2.gz BXDPYABJKQOJKC-NKWVEPMBSA-N 1 0 157.213 0.534 40 0 ACABRO COC(=O)[C@H]1CC[C@@H](C[NH3+])C1 108366792 343752981 /nfs/dbraw/zinc/75/29/81/343752981.db2.gz BXDPYABJKQOJKC-RQJHMYQMSA-N 1 0 157.213 0.534 40 0 ACABRO C[C@H](O)[C@]1(C[NH3+])C[C@@H]1C 110767008 343753720 /nfs/dbraw/zinc/75/37/20/343753720.db2.gz DKSJVOCBDQPCEE-ACZMJKKPSA-N 1 0 129.203 0.352 40 0 ACABRO C[C@H](O)[C@]1(C[NH3+])C[C@H]1C 110767014 343753848 /nfs/dbraw/zinc/75/38/48/343753848.db2.gz DKSJVOCBDQPCEE-VQVTYTSYSA-N 1 0 129.203 0.352 40 0 ACABRO Cn1ccc(CNCCC[NH+](C)C)n1 112337649 343754637 /nfs/dbraw/zinc/75/46/37/343754637.db2.gz XIXAKCDTIOQBLT-UHFFFAOYSA-N 1 0 196.298 0.461 40 0 ACABRO CCCNNC 112968170 343756096 /nfs/dbraw/zinc/75/60/96/343756096.db2.gz BFIMWLBHXWBHBQ-UHFFFAOYSA-N 1 0 88.154 0.120 40 0 ACABRO CCO[C@H]1C[NH2+]C[C@H]1OCC 113049056 343756424 /nfs/dbraw/zinc/75/64/24/343756424.db2.gz KZSZABHNHOKGAN-OCAPTIKFSA-N 1 0 159.229 0.400 40 0 ACABRO CN1CC[NH2+]C2(CC2)C1 113097843 343756490 /nfs/dbraw/zinc/75/64/90/343756490.db2.gz OUPIODYKEDELNJ-UHFFFAOYSA-N 1 0 126.203 0.054 40 0 ACABRO CCO[C@@H]1C[NH2+]C[C@H]1OC 113102438 343756612 /nfs/dbraw/zinc/75/66/12/343756612.db2.gz MQOUJXIXNQJZEE-RNFRBKRXSA-N 1 0 145.202 0.010 40 0 ACABRO CCO[C@@H]1C[NH2+]C[C@H]1OCC 113049062 343756643 /nfs/dbraw/zinc/75/66/43/343756643.db2.gz KZSZABHNHOKGAN-HTQZYQBOSA-N 1 0 159.229 0.400 40 0 ACABRO CCO[C@H]1C[NH2+]C[C@@H]1OCC 113049059 343756661 /nfs/dbraw/zinc/75/66/61/343756661.db2.gz KZSZABHNHOKGAN-YUMQZZPRSA-N 1 0 159.229 0.400 40 0 ACABRO CC(C)[C@H]1C[C@@H](O)C[N@@H+]1C 114789166 343764079 /nfs/dbraw/zinc/76/40/79/343764079.db2.gz WQJPWWJGZCMHAK-HTQZYQBOSA-N 1 0 143.230 0.707 40 0 ACABRO C1=C(N2CCOCC2)COCC1 114748118 343764150 /nfs/dbraw/zinc/76/41/50/343764150.db2.gz VYKGOZPSSRWSOR-UHFFFAOYSA-N 1 0 169.224 0.623 40 0 ACABRO CC(C)[C@H]1C[C@H](O)C[N@@H+]1C 114789169 343764259 /nfs/dbraw/zinc/76/42/59/343764259.db2.gz WQJPWWJGZCMHAK-JGVFFNPUSA-N 1 0 143.230 0.707 40 0 ACABRO CC(C)[C@@H]1C[C@@H](O)C[N@@H+]1C 114789164 343764395 /nfs/dbraw/zinc/76/43/95/343764395.db2.gz WQJPWWJGZCMHAK-SFYZADRCSA-N 1 0 143.230 0.707 40 0 ACABRO CC(C)[C@@H]1C[C@H](O)C[N@@H+]1C 114789168 343764399 /nfs/dbraw/zinc/76/43/99/343764399.db2.gz WQJPWWJGZCMHAK-YUMQZZPRSA-N 1 0 143.230 0.707 40 0 ACABRO Cc1ncccc1C(=[NH2+])NO 115416606 343766763 /nfs/dbraw/zinc/76/67/63/343766763.db2.gz JGGNQDATWGWRIQ-UHFFFAOYSA-N 1 0 151.169 0.694 40 0 ACABRO CN1CC[NH2+]CC12CC2 115448563 343767299 /nfs/dbraw/zinc/76/72/99/343767299.db2.gz LLRVPJUCDHSVJZ-UHFFFAOYSA-N 1 0 126.203 0.054 40 0 ACABRO OCC[NH+]1CCC(F)(F)CC1 116281548 343769094 /nfs/dbraw/zinc/76/90/94/343769094.db2.gz FIOGEOHNBIXNID-UHFFFAOYSA-N 1 0 165.183 0.710 40 0 ACABRO C[NH+]1CCC(CC(N)=O)CC1 118105780 343774314 /nfs/dbraw/zinc/77/43/14/343774314.db2.gz XCFAROXCTBJDSD-UHFFFAOYSA-N 1 0 156.229 0.204 40 0 ACABRO CCN1CC[C@@H]([NH3+])[C@H](F)C1 118561374 343776130 /nfs/dbraw/zinc/77/61/30/343776130.db2.gz LRIARRCQACXUJM-RNFRBKRXSA-N 1 0 146.209 0.377 40 0 ACABRO C[C@@H]1[NH2+][C@H](C)C[C@@H]1O 118790447 343776828 /nfs/dbraw/zinc/77/68/28/343776828.db2.gz UDVPDDAIPDEMDZ-SRQIZXRXSA-N 1 0 115.176 0.118 40 0 ACABRO Cc1nn(C)cc1C[NH2+]CCN(C)C 125920129 343792719 /nfs/dbraw/zinc/79/27/19/343792719.db2.gz MSRKODBMWVKEHJ-UHFFFAOYSA-N 1 0 196.298 0.380 40 0 ACABRO OCC1(C2CC2)CC[NH2+]CC1 132947394 343908054 /nfs/dbraw/zinc/90/80/54/343908054.db2.gz YSKKMUPJDVMMOE-UHFFFAOYSA-N 1 0 155.241 0.759 40 0 ACABRO CCn1ncc2c1CC[C@@H]([NH3+])C2 129450997 343850486 /nfs/dbraw/zinc/85/04/86/343850486.db2.gz AEYDCXOBVKXQGU-MRVPVSSYSA-N 1 0 165.240 0.719 40 0 ACABRO CCn1ncc2c1C[C@H]([NH3+])CC2 129450289 343850501 /nfs/dbraw/zinc/85/05/01/343850501.db2.gz DBDMKTIPJFBDCB-MRVPVSSYSA-N 1 0 165.240 0.719 40 0 ACABRO CCn1ncc2c1CC[C@H]([NH3+])C2 129451220 343850525 /nfs/dbraw/zinc/85/05/25/343850525.db2.gz AEYDCXOBVKXQGU-QMMMGPOBSA-N 1 0 165.240 0.719 40 0 ACABRO CCn1ncc2c1C[C@@H]([NH3+])CC2 129450035 343850723 /nfs/dbraw/zinc/85/07/23/343850723.db2.gz DBDMKTIPJFBDCB-QMMMGPOBSA-N 1 0 165.240 0.719 40 0 ACABRO COC(=O)[C@H]1C[NH2+]CC12CCCC2 129795248 343856784 /nfs/dbraw/zinc/85/67/84/343856784.db2.gz BEYVSPBULLUVHL-MRVPVSSYSA-N 1 0 183.251 0.939 40 0 ACABRO COC(=O)[C@@H]1C[NH2+]CC12CCCC2 129795032 343856788 /nfs/dbraw/zinc/85/67/88/343856788.db2.gz BEYVSPBULLUVHL-QMMMGPOBSA-N 1 0 183.251 0.939 40 0 ACABRO COC(=O)[C@@H](C)C1C[NH2+]C1 130064051 343861291 /nfs/dbraw/zinc/86/12/91/343861291.db2.gz LNHDJZSMKHBBKS-YFKPBYRVSA-N 1 0 143.186 0.015 40 0 ACABRO CCOC(=O)[C@H](C)C1C[NH2+]C1 130064692 343861439 /nfs/dbraw/zinc/86/14/39/343861439.db2.gz BIJUGERFOWCYKE-ZCFIWIBFSA-N 1 0 157.213 0.405 40 0 ACABRO CCOC(=O)[C@@H](C)C1C[NH2+]C1 130064471 343861494 /nfs/dbraw/zinc/86/14/94/343861494.db2.gz BIJUGERFOWCYKE-LURJTMIESA-N 1 0 157.213 0.405 40 0 ACABRO COC(=O)[C@H](C)C1C[NH2+]C1 130064249 343861497 /nfs/dbraw/zinc/86/14/97/343861497.db2.gz LNHDJZSMKHBBKS-RXMQYKEDSA-N 1 0 143.186 0.015 40 0 ACABRO [NH3+][C@@H]1CCN(C[C@H]2CCCO2)C1 130829033 343875986 /nfs/dbraw/zinc/87/59/86/343875986.db2.gz NYJZFNSJOYJMIX-RKDXNWHRSA-N 1 0 170.256 0.198 40 0 ACABRO C[NH+]1CCN(CCn2cccn2)CC1 132756773 343903727 /nfs/dbraw/zinc/90/37/27/343903727.db2.gz PJHXZCQRVMJDRM-UHFFFAOYSA-N 1 0 194.282 0.131 40 0 ACABRO C[C@H]1OCC[C@@]12CC[NH2+]2 133362697 343917147 /nfs/dbraw/zinc/91/71/47/343917147.db2.gz FYULGUHJGHTGEC-RQJHMYQMSA-N 1 0 127.187 0.527 40 0 ACABRO C[C@@H]1OCC[C@@]12CC[NH2+]2 133362882 343917364 /nfs/dbraw/zinc/91/73/64/343917364.db2.gz FYULGUHJGHTGEC-BQBZGAKWSA-N 1 0 127.187 0.527 40 0 ACABRO C[C@H]1OCC[C@]12CC[NH2+]2 133362274 343917388 /nfs/dbraw/zinc/91/73/88/343917388.db2.gz FYULGUHJGHTGEC-RNFRBKRXSA-N 1 0 127.187 0.527 40 0 ACABRO C[C@@H]1OCC[C@]12CC[NH2+]2 133362492 343917483 /nfs/dbraw/zinc/91/74/83/343917483.db2.gz FYULGUHJGHTGEC-NKWVEPMBSA-N 1 0 127.187 0.527 40 0 ACABRO C[C@H]1C[NH2+]CCN1C[C@H]1CCCO1 134846378 343950427 /nfs/dbraw/zinc/95/04/27/343950427.db2.gz OLZONJQAOBYZMB-VHSXEESVSA-N 1 0 184.283 0.459 40 0 ACABRO CN(C)C(=O)C1CC[NH+](C)CC1 137177087 343984063 /nfs/dbraw/zinc/98/40/63/343984063.db2.gz MORFIZKYBRXBGO-UHFFFAOYSA-N 1 0 170.256 0.416 40 0 ACABRO CN1CCCC[C@H]1C(N)=[NH2+] 140150029 343998316 /nfs/dbraw/zinc/99/83/16/343998316.db2.gz HYMZONSDIHUDRS-LURJTMIESA-N 1 0 141.218 0.407 40 0 ACABRO C[N@@H+]1CCCN(c2ncccn2)CC1 140231295 343998842 /nfs/dbraw/zinc/99/88/42/343998842.db2.gz BGVSSOFBNOORQA-UHFFFAOYSA-N 1 0 192.266 0.619 40 0 ACABRO CN(C)C(=O)[C@@H]1CCC[N@H+](C)C1 141277591 344004681 /nfs/dbraw/zinc/00/46/81/344004681.db2.gz GHJMFLHSVUMQMV-MRVPVSSYSA-N 1 0 170.256 0.416 40 0 ACABRO CN(C)C(=O)[C@H]1CCC[N@H+](C)C1 141277409 344004783 /nfs/dbraw/zinc/00/47/83/344004783.db2.gz GHJMFLHSVUMQMV-QMMMGPOBSA-N 1 0 170.256 0.416 40 0 ACABRO C[NH+]1C[C@H]2CN(C(=O)C3CC3)C[C@@H]2C1 141948178 344009333 /nfs/dbraw/zinc/00/93/33/344009333.db2.gz PGOFQHMNZDMFOH-UWVGGRQHSA-N 1 0 194.278 0.416 40 0 ACABRO C[N@@H+]1C[C@@H]2CN(C(=O)C3CC3)C[C@@H]2C1 141947982 344009349 /nfs/dbraw/zinc/00/93/49/344009349.db2.gz PGOFQHMNZDMFOH-AOOOYVTPSA-N 1 0 194.278 0.416 40 0 ACABRO C[NH+]1C[C@@H]2CN(C(=O)C3CC3)C[C@H]2C1 141948355 344009410 /nfs/dbraw/zinc/00/94/10/344009410.db2.gz PGOFQHMNZDMFOH-NXEZZACHSA-N 1 0 194.278 0.416 40 0 ACABRO CC[C@H]1C[C@@H](O)C[N@@H+]1C 142074484 344009748 /nfs/dbraw/zinc/00/97/48/344009748.db2.gz FURNMEPKFZVDQO-NKWVEPMBSA-N 1 0 129.203 0.461 40 0 ACABRO CC[C@H]1C[C@H](O)C[N@@H+]1C 142074076 344009752 /nfs/dbraw/zinc/00/97/52/344009752.db2.gz FURNMEPKFZVDQO-BQBZGAKWSA-N 1 0 129.203 0.461 40 0 ACABRO CC[C@@H]1C[C@H](O)C[N@@H+]1C 142073860 344009833 /nfs/dbraw/zinc/00/98/33/344009833.db2.gz FURNMEPKFZVDQO-RQJHMYQMSA-N 1 0 129.203 0.461 40 0 ACABRO CC[C@@H]1C[C@@H](O)C[N@@H+]1C 142074279 344009896 /nfs/dbraw/zinc/00/98/96/344009896.db2.gz FURNMEPKFZVDQO-RNFRBKRXSA-N 1 0 129.203 0.461 40 0 ACABRO C[C@@H]([NH3+])C1CC(O)C1 142612077 344013392 /nfs/dbraw/zinc/01/33/92/344013392.db2.gz KIWGUWLRIOXKNH-IISSFJTQSA-N 1 0 115.176 0.105 40 0 ACABRO COc1nccc(N)c1OC 143550294 344019879 /nfs/dbraw/zinc/01/98/79/344019879.db2.gz KIEXDHKQOYSQJO-UHFFFAOYSA-N 1 0 154.169 0.681 40 0 ACABRO O[C@@H]1CC[C@H]2C[C@@H]1C[NH2+]2 144095324 344024626 /nfs/dbraw/zinc/02/46/26/344024626.db2.gz NVKHMNYOEYNRHY-DSYKOEDSSA-N 1 0 127.187 0.119 40 0 ACABRO O[C@H]1CC[C@H]2C[C@@H]1C[NH2+]2 144095523 344024702 /nfs/dbraw/zinc/02/47/02/344024702.db2.gz NVKHMNYOEYNRHY-VQVTYTSYSA-N 1 0 127.187 0.119 40 0 ACABRO C[C@@H](CO)[NH+]1CCC1 144141550 344024735 /nfs/dbraw/zinc/02/47/35/344024735.db2.gz FVLFVONOIGORQV-LURJTMIESA-N 1 0 115.176 0.073 40 0 ACABRO COc1c(F)ccnc1N 144679519 344028371 /nfs/dbraw/zinc/02/83/71/344028371.db2.gz MCVLJIRGWJOWPX-UHFFFAOYSA-N 1 0 142.133 0.812 40 0 ACABRO CN(C)[C@@H]1CCC[N@@H+]1C 144788330 344029379 /nfs/dbraw/zinc/02/93/79/344029379.db2.gz NZPPIMUZBKAXCA-ZETCQYMHSA-N 1 0 128.219 0.600 40 0 ACABRO C[NH2+][C@H]1CCOC[C@@H]1F 144824735 344029843 /nfs/dbraw/zinc/02/98/43/344029843.db2.gz KNIHUQZEHNEUHH-WDSKDSINSA-N 1 0 133.166 0.333 40 0 ACABRO C[C@@H]([NH3+])C1(CO)CCC1 145190168 344031881 /nfs/dbraw/zinc/03/18/81/344031881.db2.gz UVLKULPGXOYKNL-ZCFIWIBFSA-N 1 0 129.203 0.496 40 0 ACABRO C[C@H]([NH3+])C1(CO)CCC1 145190372 344031897 /nfs/dbraw/zinc/03/18/97/344031897.db2.gz UVLKULPGXOYKNL-LURJTMIESA-N 1 0 129.203 0.496 40 0 ACABRO CO[C@@H]1CCNCC1(F)F 145851935 344036484 /nfs/dbraw/zinc/03/64/84/344036484.db2.gz IFTWHKUWEKBXCG-RXMQYKEDSA-N 1 0 151.156 0.630 40 0 ACABRO CO[C@H]1CCNCC1(F)F 145852127 344036498 /nfs/dbraw/zinc/03/64/98/344036498.db2.gz IFTWHKUWEKBXCG-YFKPBYRVSA-N 1 0 151.156 0.630 40 0 ACABRO C[C@]1(F)C[C@H]([NH3+])C1 145886082 344036634 /nfs/dbraw/zinc/03/66/34/344036634.db2.gz AOYYTLOIJHHVQS-URHBZAFASA-N 1 0 103.140 0.836 40 0 ACABRO CC1(C)CC[C@H]2CNCC[N@@H+]21 146207902 344039398 /nfs/dbraw/zinc/03/93/98/344039398.db2.gz WAANKBFZUWDGAB-QMMMGPOBSA-N 1 0 154.257 0.833 40 0 ACABRO CC1(C)CC[C@@H]2CNCC[N@@H+]21 146207698 344039445 /nfs/dbraw/zinc/03/94/45/344039445.db2.gz WAANKBFZUWDGAB-MRVPVSSYSA-N 1 0 154.257 0.833 40 0 ACABRO CN1CC[NH2+][C@@H]2CCC[C@H]21 146467673 344040825 /nfs/dbraw/zinc/04/08/25/344040825.db2.gz JRAKMXXJYQPVKX-HTQZYQBOSA-N 1 0 140.230 0.443 40 0 ACABRO CN1CC[NH2+][C@H]2CCC[C@H]21 146467843 344040886 /nfs/dbraw/zinc/04/08/86/344040886.db2.gz JRAKMXXJYQPVKX-JGVFFNPUSA-N 1 0 140.230 0.443 40 0 ACABRO CC(C)([NH3+])c1nc(CO)cs1 146852890 344042725 /nfs/dbraw/zinc/04/27/25/344042725.db2.gz ZXOUNYMEGSWYMZ-UHFFFAOYSA-N 1 0 172.253 0.829 40 0 ACABRO Cc1ccnc([C@@H]2CC[NH2+]C2)n1 147262855 344043504 /nfs/dbraw/zinc/04/35/04/344043504.db2.gz VVHKUJGKCBIRSS-MRVPVSSYSA-N 1 0 163.224 0.862 40 0 ACABRO Cc1ccnc([C@H]2CC[NH2+]C2)n1 147263077 344043549 /nfs/dbraw/zinc/04/35/49/344043549.db2.gz VVHKUJGKCBIRSS-QMMMGPOBSA-N 1 0 163.224 0.862 40 0 ACABRO CCCCC[C@H]([NH3+])C(=O)NC 147195054 344043840 /nfs/dbraw/zinc/04/38/40/344043840.db2.gz YLBHPLDJISPYOJ-ZETCQYMHSA-N 1 0 158.245 0.640 40 0 in-vitro ACABRO C[C@@H]1CC[C@@H](O)[C@H]1[NH3+] 147584823 344044416 /nfs/dbraw/zinc/04/44/16/344044416.db2.gz ZKTRHNWSXTXDAT-PBXRRBTRSA-N 1 0 115.176 0.105 40 0 ACABRO CCC[N@@H+]1C[C@@H](O)C[C@H]1C 147780196 344045264 /nfs/dbraw/zinc/04/52/64/344045264.db2.gz LFQJYJFQQOIMBU-SFYZADRCSA-N 1 0 143.230 0.852 40 0 ACABRO CCC[N@@H+]1C[C@H](O)C[C@H]1C 147780376 344045289 /nfs/dbraw/zinc/04/52/89/344045289.db2.gz LFQJYJFQQOIMBU-HTQZYQBOSA-N 1 0 143.230 0.852 40 0 ACABRO COCCC[NH+](C)CCCOC 148544274 344055679 /nfs/dbraw/zinc/05/56/79/344055679.db2.gz BMVQSJCOBVWPQQ-UHFFFAOYSA-N 1 0 175.272 0.991 40 0 ACABRO Nc1nccc2c1NC(=O)C2 148691047 344057520 /nfs/dbraw/zinc/05/75/20/344057520.db2.gz ZOJRRNYZFWDGFG-UHFFFAOYSA-N 1 0 149.153 0.158 40 0 ACABRO CN1CC[C@@H]2[NH2+]CC[C@H]21 148722252 344057537 /nfs/dbraw/zinc/05/75/37/344057537.db2.gz CGRGBDDHYJFITK-NKWVEPMBSA-N 1 0 126.203 0.052 40 0 ACABRO CN1CC[C@H]2[NH2+]CC[C@H]21 148722439 344057959 /nfs/dbraw/zinc/05/79/59/344057959.db2.gz CGRGBDDHYJFITK-RNFRBKRXSA-N 1 0 126.203 0.052 40 0 ACABRO CC[C@@H]1C[C@H](OC)C[NH2+]1 149351988 344064449 /nfs/dbraw/zinc/06/44/49/344064449.db2.gz WMGQEVCVDFQTPL-RQJHMYQMSA-N 1 0 129.203 0.773 40 0 ACABRO CC[C@H]1C[C@@H](OC)C[NH2+]1 149352604 344064739 /nfs/dbraw/zinc/06/47/39/344064739.db2.gz WMGQEVCVDFQTPL-NKWVEPMBSA-N 1 0 129.203 0.773 40 0 ACABRO CC[C@H]1C[C@H](OC)C[NH2+]1 149352190 344064842 /nfs/dbraw/zinc/06/48/42/344064842.db2.gz WMGQEVCVDFQTPL-BQBZGAKWSA-N 1 0 129.203 0.773 40 0 ACABRO CC(C)(C)[NH2+][C@H]1CCCNC1=O 150118416 344077390 /nfs/dbraw/zinc/07/73/90/344077390.db2.gz TWLCDQOZFYRXGB-ZETCQYMHSA-N 1 0 170.256 0.653 40 0 ACABRO CON(C)C(=O)[C@H]1CCCC[N@@H+]1C 150295091 344079180 /nfs/dbraw/zinc/07/91/80/344079180.db2.gz IJOHZEIFXGPCRS-MRVPVSSYSA-N 1 0 186.255 0.491 40 0 ACABRO CON(C)C(=O)[C@@H]1CCCC[N@@H+]1C 150294925 344079240 /nfs/dbraw/zinc/07/92/40/344079240.db2.gz IJOHZEIFXGPCRS-QMMMGPOBSA-N 1 0 186.255 0.491 40 0 ACABRO CC(=O)N1[C@H]2CC[C@@H]1C[C@@H]([NH3+])C2 150319356 344079785 /nfs/dbraw/zinc/07/97/85/344079785.db2.gz FBCWQRRMRIKGKS-PSVAKVPMSA-N 1 0 168.240 0.487 40 0 ACABRO [NH3+]C[C@@H](F)C1CCOCC1 156347016 344082977 /nfs/dbraw/zinc/08/29/77/344082977.db2.gz BILLBUPDIYENBH-SSDOTTSWSA-N 1 0 147.193 0.710 40 0 ACABRO [NH3+]C[C@H](F)C1CCOCC1 156347130 344082999 /nfs/dbraw/zinc/08/29/99/344082999.db2.gz BILLBUPDIYENBH-ZETCQYMHSA-N 1 0 147.193 0.710 40 0 ACABRO CC(C)OCc1nnc2n1CCNC2 159117083 344139739 /nfs/dbraw/zinc/13/97/39/344139739.db2.gz JVLBSIQJHMHCMC-UHFFFAOYSA-N 1 0 196.254 0.306 40 0 ACABRO Cc1nn(C)cc1C[NH2+]CCCCO 160234962 344160623 /nfs/dbraw/zinc/16/06/23/344160623.db2.gz SDQJRNFNNVFQHX-UHFFFAOYSA-N 1 0 197.282 0.591 40 0 ACABRO CC(C)n1cc(C[NH2+]CCO)cn1 164080258 344236299 /nfs/dbraw/zinc/23/62/99/344236299.db2.gz IMTBESBVTBMMQB-UHFFFAOYSA-N 1 0 183.255 0.546 40 0 ACABRO Cn1nccc1[C@@H]1C[C@@H]1C[NH3+] 164775462 344252105 /nfs/dbraw/zinc/25/21/05/344252105.db2.gz CLRWYPCOFFOSDC-RNFRBKRXSA-N 1 0 151.213 0.482 40 0 ACABRO Cn1nccc1[C@H]1C[C@H]1C[NH3+] 164775811 344252318 /nfs/dbraw/zinc/25/23/18/344252318.db2.gz CLRWYPCOFFOSDC-BQBZGAKWSA-N 1 0 151.213 0.482 40 0 ACABRO [NH3+]CC(CF)(CF)CF 165092402 344258060 /nfs/dbraw/zinc/25/80/60/344258060.db2.gz VOPIBQFDTDCYSO-UHFFFAOYSA-N 1 0 141.136 0.840 40 0 ACABRO [NH3+]CCCOCc1c[nH]cn1 165109561 344258521 /nfs/dbraw/zinc/25/85/21/344258521.db2.gz NNUFRXMLDBSQHG-UHFFFAOYSA-N 1 0 155.201 0.275 40 0 ACABRO CC[C@@H]([NH3+])COC1COC1 165426522 344263359 /nfs/dbraw/zinc/26/33/59/344263359.db2.gz HBQIJWKDJVGGGA-ZCFIWIBFSA-N 1 0 145.202 0.139 40 0 ACABRO CC[C@H]([NH3+])COC1COC1 165426389 344263484 /nfs/dbraw/zinc/26/34/84/344263484.db2.gz HBQIJWKDJVGGGA-LURJTMIESA-N 1 0 145.202 0.139 40 0 ACABRO NC(=O)[C@H](C[NH3+])c1ccc(Cl)cc1 167024079 344295387 /nfs/dbraw/zinc/29/53/87/344295387.db2.gz AAAGDYHNBSNDJP-MRVPVSSYSA-N 1 0 198.653 0.868 40 0 ACABRO COC(=O)[C@@H]1C[C@@H]2CC[C@H](C1)[NH2+]2 167084689 344296785 /nfs/dbraw/zinc/29/67/85/344296785.db2.gz RYWPBJUZHWNQGP-RNLVFQAGSA-N 1 0 169.224 0.690 40 0 ACABRO CC(C)[C@H](O)C1C[NH2+]C1 167522614 344307270 /nfs/dbraw/zinc/30/72/70/344307270.db2.gz KIACQOMFJQFCSF-ZETCQYMHSA-N 1 0 129.203 0.223 40 0 ACABRO Cc1cc(N2CC[C@@H](O)C2)cc[nH+]1 167625945 344309729 /nfs/dbraw/zinc/30/97/29/344309729.db2.gz ZYHOPTYQJINWTL-SNVBAGLBSA-N 1 0 178.235 0.961 40 0 ACABRO CN1CCC[C@@H]1C[N@@H+]1CCC[C@H]1CO 168060744 344319896 /nfs/dbraw/zinc/31/98/96/344319896.db2.gz VAUQXPBOGCJNHH-MNOVXSKESA-N 1 0 198.310 0.537 40 0 ACABRO N#CN1CC[C@@H]([NH+]2CCCC2)C1 168202750 344324380 /nfs/dbraw/zinc/32/43/80/344324380.db2.gz JLBNALCPGOPUQM-SECBINFHSA-N 1 0 165.240 0.638 40 0 ACABRO N#CN1CC[C@H]([NH+]2CCCC2)C1 168202849 344324630 /nfs/dbraw/zinc/32/46/30/344324630.db2.gz JLBNALCPGOPUQM-VIFPVBQESA-N 1 0 165.240 0.638 40 0 ACABRO Cc1ccc(N(C)N)[nH+]c1 168206611 344324877 /nfs/dbraw/zinc/32/48/77/344324877.db2.gz SZXZGSPJMACIJH-UHFFFAOYSA-N 1 0 137.186 0.700 40 0 ACABRO O[C@H]1C[NH2+]C[C@@H](C(F)(F)F)C1 169023027 344342623 /nfs/dbraw/zinc/34/26/23/344342623.db2.gz ZNWMHVACINVUCM-CRCLSJGQSA-N 1 0 169.146 0.519 40 0 ACABRO C[C@@H]1CC[C@@H](C(C)(C)O)[NH2+]1 169451373 344350771 /nfs/dbraw/zinc/35/07/71/344350771.db2.gz HMXPKRUPFUYKLP-RQJHMYQMSA-N 1 0 143.230 0.898 40 0 ACABRO C[C@@H]1CC[C@H](C(C)(C)O)[NH2+]1 169451385 344350778 /nfs/dbraw/zinc/35/07/78/344350778.db2.gz HMXPKRUPFUYKLP-RNFRBKRXSA-N 1 0 143.230 0.898 40 0 ACABRO C[C@H]1CC[C@H](C(C)(C)O)[NH2+]1 169451398 344350854 /nfs/dbraw/zinc/35/08/54/344350854.db2.gz HMXPKRUPFUYKLP-NKWVEPMBSA-N 1 0 143.230 0.898 40 0 ACABRO CC(C)[C@@H]([NH3+])Cn1ccnn1 169726486 344351712 /nfs/dbraw/zinc/35/17/12/344351712.db2.gz UAASKDIQYJCLMG-ZETCQYMHSA-N 1 0 154.217 0.261 40 0 ACABRO CC(C)[C@H]([NH3+])Cn1ccnn1 169726485 344351776 /nfs/dbraw/zinc/35/17/76/344351776.db2.gz UAASKDIQYJCLMG-SSDOTTSWSA-N 1 0 154.217 0.261 40 0 ACABRO CC1(C)[NH2+][C@@H]1CC[C@]1(C)O[C@H]1CO 169804278 344352521 /nfs/dbraw/zinc/35/25/21/344352521.db2.gz OFGHESPAYIRTOP-WEDXCCLWSA-N 1 0 185.267 0.667 40 0 ACABRO C[Si]1(C)C[C@H](N)[C@@H]([NH3+])C1 196394394 344357308 /nfs/dbraw/zinc/35/73/08/344357308.db2.gz JRCSGAFDQAQZCX-WDSKDSINSA-N 1 0 144.294 0.363 40 0 ACABRO CCC[N@@H+]1C[C@@H](O)C[C@@H]1C 196932977 344359376 /nfs/dbraw/zinc/35/93/76/344359376.db2.gz LFQJYJFQQOIMBU-YUMQZZPRSA-N 1 0 143.230 0.852 40 0 ACABRO CCC[N@@H+]1C[C@H](O)C[C@@H]1C 196932962 344359380 /nfs/dbraw/zinc/35/93/80/344359380.db2.gz LFQJYJFQQOIMBU-JGVFFNPUSA-N 1 0 143.230 0.852 40 0 ACABRO CC[C@@H]1C[C@H](C(N)=O)CC[NH2+]1 215332237 344388317 /nfs/dbraw/zinc/38/83/17/344388317.db2.gz FEQBRJPKPRATAZ-RNFRBKRXSA-N 1 0 156.229 0.250 40 0 ACABRO CC1(C)C[NH2+]C[C@H]1CO 198774377 344360592 /nfs/dbraw/zinc/36/05/92/344360592.db2.gz RNLYNQCOUUKVGM-LURJTMIESA-N 1 0 129.203 0.224 40 0 ACABRO CC1(C)C[NH2+]C[C@@H]1CO 198774362 344360623 /nfs/dbraw/zinc/36/06/23/344360623.db2.gz RNLYNQCOUUKVGM-ZCFIWIBFSA-N 1 0 129.203 0.224 40 0 ACABRO Cc1cccc(N(C)N)[nH+]1 199550612 344361227 /nfs/dbraw/zinc/36/12/27/344361227.db2.gz BUNMLXOBMBERBQ-UHFFFAOYSA-N 1 0 137.186 0.700 40 0 ACABRO CN(N)c1cc(F)cc[nH+]1 199545137 344361310 /nfs/dbraw/zinc/36/13/10/344361310.db2.gz OTKOURGNAXHZNP-UHFFFAOYSA-N 1 0 141.149 0.531 40 0 ACABRO Cc1cc(N)[nH+]cc1[C@H]1CNC(=O)C1 199782240 344362008 /nfs/dbraw/zinc/36/20/08/344362008.db2.gz QXIGESXYAPAOOP-SSDOTTSWSA-N 1 0 191.234 0.576 40 0 ACABRO Cc1cc(N)[nH+]cc1[C@@H]1CNC(=O)C1 199782255 344362016 /nfs/dbraw/zinc/36/20/16/344362016.db2.gz QXIGESXYAPAOOP-ZETCQYMHSA-N 1 0 191.234 0.576 40 0 ACABRO CC[C@@H]1C[C@H](O)C[N@@H+]1CC 201029718 344364064 /nfs/dbraw/zinc/36/40/64/344364064.db2.gz VPAOBYKJVFOOLP-SFYZADRCSA-N 1 0 143.230 0.852 40 0 ACABRO CC[C@H]1C[C@H](O)C[N@@H+]1CC 201029752 344364118 /nfs/dbraw/zinc/36/41/18/344364118.db2.gz VPAOBYKJVFOOLP-YUMQZZPRSA-N 1 0 143.230 0.852 40 0 ACABRO CC[C@H]1C[C@@H](O)C[N@@H+]1CC 201029822 344364361 /nfs/dbraw/zinc/36/43/61/344364361.db2.gz VPAOBYKJVFOOLP-JGVFFNPUSA-N 1 0 143.230 0.852 40 0 ACABRO CC[C@@H]1C[C@@H](O)C[N@@H+]1CC 201029786 344364372 /nfs/dbraw/zinc/36/43/72/344364372.db2.gz VPAOBYKJVFOOLP-HTQZYQBOSA-N 1 0 143.230 0.852 40 0 ACABRO C[NH2+]Cc1c(N)ncnc1Cl 201802503 344366220 /nfs/dbraw/zinc/36/62/20/344366220.db2.gz UZNDCWSXSMIJMG-UHFFFAOYSA-N 1 0 172.619 0.432 40 0 ACABRO CNC(=O)CC1CC[NH+](C)CC1 202368927 344366763 /nfs/dbraw/zinc/36/67/63/344366763.db2.gz OUSKOZBYBYPAHH-UHFFFAOYSA-N 1 0 170.256 0.464 40 0 ACABRO C[C@H]1C[C@@H](O)C[N@@H+]1CCF 217872858 344407527 /nfs/dbraw/zinc/40/75/27/344407527.db2.gz GZQCHPVCZPYNCG-NKWVEPMBSA-N 1 0 147.193 0.411 40 0 ACABRO O=C1NCC2(C[C@@H]3CC[C@H](C2)[NH2+]3)O1 204067303 344368719 /nfs/dbraw/zinc/36/87/19/344368719.db2.gz ZCFSFLIMHZVHER-AVSFMBPQSA-N 1 0 182.223 0.379 40 0 ACABRO C[NH2+][C@@H]1CCC[C@@H](OC)[C@@H]1O 204388876 344369597 /nfs/dbraw/zinc/36/95/97/344369597.db2.gz DBPSWROJEBJNIH-BWZBUEFSSA-N 1 0 159.229 0.134 40 0 ACABRO CCCCC[C@]1(O)CC[NH2+]C[C@@H]1O 204699502 344370164 /nfs/dbraw/zinc/37/01/64/344370164.db2.gz SMRLJSQFKPKDNY-UWVGGRQHSA-N 1 0 187.283 0.652 40 0 ACABRO CC(=O)N1CC[C@H]2[NH2+]CCCC[C@H]21 205705794 344373936 /nfs/dbraw/zinc/37/39/36/344373936.db2.gz VSEBIXJVXKKWBZ-NXEZZACHSA-N 1 0 182.267 0.749 40 0 ACABRO O=C1CCCC[C@H]2[NH2+]CC[C@@H]2N1 205684913 344374079 /nfs/dbraw/zinc/37/40/79/344374079.db2.gz CFQLBWYEOVMEMD-SFYZADRCSA-N 1 0 168.240 0.407 40 0 ACABRO C[N@@H+]1CC[C@@H](c2cc(CCO)on2)C1 205701273 344374144 /nfs/dbraw/zinc/37/41/44/344374144.db2.gz HGKIDVFKNQUMFJ-MRVPVSSYSA-N 1 0 196.250 0.629 40 0 ACABRO C[N@@H+]1CC[C@H](c2cc(CCO)on2)C1 205701256 344374153 /nfs/dbraw/zinc/37/41/53/344374153.db2.gz HGKIDVFKNQUMFJ-QMMMGPOBSA-N 1 0 196.250 0.629 40 0 ACABRO CN(C)C(=O)[C@H]([NH3+])Cc1ccccn1 205673536 344374166 /nfs/dbraw/zinc/37/41/66/344374166.db2.gz PYBJXLNCLBGORP-SECBINFHSA-N 1 0 193.250 0.040 40 0 ACABRO CN1CCCC[C@H]2[NH2+]CC[C@H]21 205685000 344374246 /nfs/dbraw/zinc/37/42/46/344374246.db2.gz DKOMLADBVZMEGK-RKDXNWHRSA-N 1 0 154.257 0.833 40 0 ACABRO CN1C(=O)CCCC[C@@H]2[NH2+]CC[C@H]21 205702488 344374284 /nfs/dbraw/zinc/37/42/84/344374284.db2.gz ASGKFLUKTONLJG-DTWKUNHWSA-N 1 0 182.267 0.749 40 0 ACABRO C[C@@H]1[NH2+][C@H](C)C[C@H]1O 208729252 344376615 /nfs/dbraw/zinc/37/66/15/344376615.db2.gz UDVPDDAIPDEMDZ-NGJCXOISSA-N 1 0 115.176 0.118 40 0 ACABRO C[Si]1(C)C[C@@H]([NH3+])[C@@H](O)C1 210167437 344376835 /nfs/dbraw/zinc/37/68/35/344376835.db2.gz MUXVIINOXPJFMP-RITPCOANSA-N 1 0 145.278 0.397 40 0 ACABRO CC[C@@H]1CC[C@H](C(=O)OC)[NH2+]1 210612465 344377662 /nfs/dbraw/zinc/37/76/62/344377662.db2.gz JEUBHRNABRBLNZ-RNFRBKRXSA-N 1 0 157.213 0.690 40 0 ACABRO CC[C@H]1CC[C@H](C(=O)OC)[NH2+]1 210612498 344377670 /nfs/dbraw/zinc/37/76/70/344377670.db2.gz JEUBHRNABRBLNZ-NKWVEPMBSA-N 1 0 157.213 0.690 40 0 ACABRO CC1(C)CCC[C@@H](O)[C@H]1[NH3+] 211786635 344378470 /nfs/dbraw/zinc/37/84/70/344378470.db2.gz BKTYQZRIVJTLEP-RNFRBKRXSA-N 1 0 143.230 0.885 40 0 ACABRO OC[C@H]1C[NH2+]C[C@H]1c1ccco1 211711474 344378490 /nfs/dbraw/zinc/37/84/90/344378490.db2.gz GLPRFENRPIOHIV-HTQZYQBOSA-N 1 0 167.208 0.575 40 0 ACABRO CC1(C)CCC[C@H](O)[C@@H]1[NH3+] 211786404 344378575 /nfs/dbraw/zinc/37/85/75/344378575.db2.gz BKTYQZRIVJTLEP-BQBZGAKWSA-N 1 0 143.230 0.885 40 0 ACABRO CC1(C)CCC[C@@H](O)[C@@H]1[NH3+] 211786478 344378589 /nfs/dbraw/zinc/37/85/89/344378589.db2.gz BKTYQZRIVJTLEP-RQJHMYQMSA-N 1 0 143.230 0.885 40 0 ACABRO CC1(C)CCC[C@H](O)[C@H]1[NH3+] 211786568 344378696 /nfs/dbraw/zinc/37/86/96/344378696.db2.gz BKTYQZRIVJTLEP-NKWVEPMBSA-N 1 0 143.230 0.885 40 0 ACABRO OC[C@@H]1C[NH2+]C[C@@H]1c1ccco1 211711559 344378742 /nfs/dbraw/zinc/37/87/42/344378742.db2.gz GLPRFENRPIOHIV-YUMQZZPRSA-N 1 0 167.208 0.575 40 0 ACABRO OC[C@]12CCCC[C@@H]1C[NH2+]C2 211850650 344379078 /nfs/dbraw/zinc/37/90/78/344379078.db2.gz HKTBIXJIDRLJOD-RKDXNWHRSA-N 1 0 155.241 0.759 40 0 ACABRO COC(=O)[C@@]1([NH3+])CC[C@H]1C 211894289 344379097 /nfs/dbraw/zinc/37/90/97/344379097.db2.gz PGEZFAMUYBMWMH-IYSWYEEDSA-N 1 0 143.186 0.287 40 0 ACABRO COC(=O)[C@]1([NH3+])CC[C@@H]1C 211894446 344379101 /nfs/dbraw/zinc/37/91/01/344379101.db2.gz PGEZFAMUYBMWMH-FSPLSTOPSA-N 1 0 143.186 0.287 40 0 ACABRO OC[C@@]12CCCC[C@@H]1C[NH2+]C2 211850722 344379151 /nfs/dbraw/zinc/37/91/51/344379151.db2.gz HKTBIXJIDRLJOD-BDAKNGLRSA-N 1 0 155.241 0.759 40 0 ACABRO COC(=O)[C@]1([NH3+])CC[C@H]1C 211894365 344379215 /nfs/dbraw/zinc/37/92/15/344379215.db2.gz PGEZFAMUYBMWMH-VDTYLAMSSA-N 1 0 143.186 0.287 40 0 ACABRO Cn1ncc2c1CC[C@H](C[NH3+])C2 212228116 344379908 /nfs/dbraw/zinc/37/99/08/344379908.db2.gz LYMZQFPRHSIIRV-ZETCQYMHSA-N 1 0 165.240 0.484 40 0 ACABRO C[C@]12C[C@@H](CO)[NH2+][C@H]1CCCCC2=O 212420885 344379990 /nfs/dbraw/zinc/37/99/90/344379990.db2.gz ZTNISJMZQMSSSO-QXEWZRGKSA-N 1 0 197.278 0.859 40 0 ACABRO CCO[C@@H]1C[NH2+]C[C@@H]1OC 212782402 344380376 /nfs/dbraw/zinc/38/03/76/344380376.db2.gz MQOUJXIXNQJZEE-NKWVEPMBSA-N 1 0 145.202 0.010 40 0 ACABRO CCO[C@H]1C[NH2+]C[C@H]1OC 212782517 344380378 /nfs/dbraw/zinc/38/03/78/344380378.db2.gz MQOUJXIXNQJZEE-RQJHMYQMSA-N 1 0 145.202 0.010 40 0 ACABRO CCO[C@H]1C[NH2+]C[C@@H]1OC 212782468 344380432 /nfs/dbraw/zinc/38/04/32/344380432.db2.gz MQOUJXIXNQJZEE-BQBZGAKWSA-N 1 0 145.202 0.010 40 0 ACABRO C[C@H]1CNCC2(CCCC2)[NH2+]1 212959774 344380816 /nfs/dbraw/zinc/38/08/16/344380816.db2.gz YGBLPCAAJVBKQS-QMMMGPOBSA-N 1 0 154.257 0.881 40 0 ACABRO [NH3+]Cc1ccnc(N2CCCC2=O)c1 213485441 344381193 /nfs/dbraw/zinc/38/11/93/344381193.db2.gz AUIVOWSBHKYIOE-UHFFFAOYSA-N 1 0 191.234 0.667 40 0 ACABRO COC(=O)[C@H]1CC[C@@H](C(C)C)[NH2+]1 213469061 344381279 /nfs/dbraw/zinc/38/12/79/344381279.db2.gz ITXOQCOUTIKZIA-JGVFFNPUSA-N 1 0 171.240 0.936 40 0 ACABRO COC(=O)[C@H]1CC[C@H](C(C)C)[NH2+]1 213469120 344381321 /nfs/dbraw/zinc/38/13/21/344381321.db2.gz ITXOQCOUTIKZIA-HTQZYQBOSA-N 1 0 171.240 0.936 40 0 ACABRO COC(=O)[C@@H]1CC[C@@H](C(C)C)[NH2+]1 213469177 344381350 /nfs/dbraw/zinc/38/13/50/344381350.db2.gz ITXOQCOUTIKZIA-YUMQZZPRSA-N 1 0 171.240 0.936 40 0 ACABRO C[N@@H+]1CCC(F)(F)[C@H](N)C1 214911016 344383920 /nfs/dbraw/zinc/38/39/20/344383920.db2.gz OKYUILZOSYJWOX-RXMQYKEDSA-N 1 0 150.172 0.285 40 0 ACABRO C[N@@H+]1CCC(F)(F)[C@@H](N)C1 214911065 344383945 /nfs/dbraw/zinc/38/39/45/344383945.db2.gz OKYUILZOSYJWOX-YFKPBYRVSA-N 1 0 150.172 0.285 40 0 ACABRO CC1(C)C[C@@]1([NH3+])CO 215035059 344385378 /nfs/dbraw/zinc/38/53/78/344385378.db2.gz XWALSTDMIDQTIK-ZCFIWIBFSA-N 1 0 115.176 0.106 40 0 ACABRO CC1(C)C[C@]1([NH3+])CO 215035015 344385402 /nfs/dbraw/zinc/38/54/02/344385402.db2.gz XWALSTDMIDQTIK-LURJTMIESA-N 1 0 115.176 0.106 40 0 ACABRO OC[C@H]1C[NH2+]C[C@@H]1C1CC1 215096336 344385655 /nfs/dbraw/zinc/38/56/55/344385655.db2.gz CJADNGHRHZCOSY-HTQZYQBOSA-N 1 0 141.214 0.224 40 0 ACABRO OC[C@H]1C[NH2+]C[C@H]1C1CC1 215096286 344385731 /nfs/dbraw/zinc/38/57/31/344385731.db2.gz CJADNGHRHZCOSY-SFYZADRCSA-N 1 0 141.214 0.224 40 0 ACABRO OC[C@@H]1C[NH2+]C[C@@H]1C1CC1 215096426 344385911 /nfs/dbraw/zinc/38/59/11/344385911.db2.gz CJADNGHRHZCOSY-JGVFFNPUSA-N 1 0 141.214 0.224 40 0 ACABRO NC(=O)[C@H](C[NH3+])C1CCCCC1 215242037 344387696 /nfs/dbraw/zinc/38/76/96/344387696.db2.gz ATKMWZFMSFAZHE-MRVPVSSYSA-N 1 0 170.256 0.627 40 0 ACABRO NC(=O)[C@@H](C[NH3+])C1CCCCC1 215242087 344387973 /nfs/dbraw/zinc/38/79/73/344387973.db2.gz ATKMWZFMSFAZHE-QMMMGPOBSA-N 1 0 170.256 0.627 40 0 ACABRO CC[C@@H]1C[C@@H](C(N)=O)CC[NH2+]1 215332324 344388301 /nfs/dbraw/zinc/38/83/01/344388301.db2.gz FEQBRJPKPRATAZ-NKWVEPMBSA-N 1 0 156.229 0.250 40 0 ACABRO CC[C@H]1C[C@@H](C(N)=O)CC[NH2+]1 215332369 344388407 /nfs/dbraw/zinc/38/84/07/344388407.db2.gz FEQBRJPKPRATAZ-BQBZGAKWSA-N 1 0 156.229 0.250 40 0 ACABRO CC[C@@H]1C[NH2+]CC[C@H]1C(N)=O 215384310 344388766 /nfs/dbraw/zinc/38/87/66/344388766.db2.gz HRVJWEFLJHLRCQ-RNFRBKRXSA-N 1 0 156.229 0.107 40 0 ACABRO CC[C@H]1C[NH2+]CC[C@@H]1C(N)=O 215384263 344388627 /nfs/dbraw/zinc/38/86/27/344388627.db2.gz HRVJWEFLJHLRCQ-BQBZGAKWSA-N 1 0 156.229 0.107 40 0 ACABRO CC[C@@H]1C[NH2+]CC[C@@H]1C(N)=O 215384218 344388660 /nfs/dbraw/zinc/38/86/60/344388660.db2.gz HRVJWEFLJHLRCQ-RQJHMYQMSA-N 1 0 156.229 0.107 40 0 ACABRO CC[C@H]1C[NH2+]CC[C@H]1C(N)=O 215384355 344388668 /nfs/dbraw/zinc/38/86/68/344388668.db2.gz HRVJWEFLJHLRCQ-NKWVEPMBSA-N 1 0 156.229 0.107 40 0 ACABRO COC(=O)[C@@H]1CC[NH2+]C(C)(C)C1 215525902 344389493 /nfs/dbraw/zinc/38/94/93/344389493.db2.gz OHRJLBSZEZWTNR-SSDOTTSWSA-N 1 0 171.240 0.938 40 0 ACABRO COC(=O)[C@H]1C[C@@]12CCC[NH2+]C2 215527050 344389604 /nfs/dbraw/zinc/38/96/04/344389604.db2.gz RHURTGINJXVCQQ-VXNVDRBHSA-N 1 0 169.224 0.549 40 0 ACABRO COC(=O)[C@H]1C[C@]12CCC[NH2+]C2 215527142 344389614 /nfs/dbraw/zinc/38/96/14/344389614.db2.gz RHURTGINJXVCQQ-APPZFPTMSA-N 1 0 169.224 0.549 40 0 ACABRO COC(=O)[C@H]1CC[NH2+]C(C)(C)C1 215525943 344389707 /nfs/dbraw/zinc/38/97/07/344389707.db2.gz OHRJLBSZEZWTNR-ZETCQYMHSA-N 1 0 171.240 0.938 40 0 ACABRO COC(=O)[C@@H]1C[C@]12CCC[NH2+]C2 215527094 344389720 /nfs/dbraw/zinc/38/97/20/344389720.db2.gz RHURTGINJXVCQQ-CBAPKCEASA-N 1 0 169.224 0.549 40 0 ACABRO CC[C@@H]1C[NH2+]C[C@@H]1F 215836756 344393335 /nfs/dbraw/zinc/39/33/35/344393335.db2.gz JPLZKJOOUSWLAZ-RITPCOANSA-N 1 0 117.167 0.954 40 0 ACABRO CC(C)C1(COCC[NH3+])COC1 216124229 344395039 /nfs/dbraw/zinc/39/50/39/344395039.db2.gz RZMKQVUEGULRDJ-UHFFFAOYSA-N 1 0 173.256 0.634 40 0 ACABRO C[C@@H](O)[C@@H]1C[C@@H](F)C[NH2+]1 216345997 344396687 /nfs/dbraw/zinc/39/66/87/344396687.db2.gz PEWJKGJOICHTCR-PBXRRBTRSA-N 1 0 133.166 0.067 40 0 ACABRO C[C@@H](O)[C@H]1C[C@@H](F)C[NH2+]1 216346089 344396810 /nfs/dbraw/zinc/39/68/10/344396810.db2.gz PEWJKGJOICHTCR-HSUXUTPPSA-N 1 0 133.166 0.067 40 0 ACABRO CN1C[C@H]([NH3+])[C@H](c2cccnc2)C1 216435513 344397503 /nfs/dbraw/zinc/39/75/03/344397503.db2.gz JDLPZGOARPNJMP-UWVGGRQHSA-N 1 0 177.251 0.438 40 0 ACABRO CN1C[C@H]([NH3+])[C@H](c2ccco2)C1 216435681 344397525 /nfs/dbraw/zinc/39/75/25/344397525.db2.gz DAFADGMRUAPRMG-SFYZADRCSA-N 1 0 166.224 0.636 40 0 ACABRO Cc1ccc([C@@H]2CN(C)C[C@H]2[NH3+])o1 216435439 344397745 /nfs/dbraw/zinc/39/77/45/344397745.db2.gz AKEHHWOHPGUYOD-RKDXNWHRSA-N 1 0 180.251 0.944 40 0 ACABRO CC(C)[C@H](O)[C@@]1(C[NH3+])C[C@@H]1C 216574167 344397966 /nfs/dbraw/zinc/39/79/66/344397966.db2.gz AERBHUPKYOWSLY-XHNCKOQMSA-N 1 0 157.257 0.988 40 0 ACABRO C[C@H]1C[C@]1(C[NH3+])[C@@H](O)C1CC1 216574417 344398004 /nfs/dbraw/zinc/39/80/04/344398004.db2.gz WFORLZMGKUDOGY-CNUIFLNQSA-N 1 0 155.241 0.742 40 0 ACABRO C[C@H]1C[C@@]1(C[NH3+])[C@@H](O)C1CC1 216574321 344398007 /nfs/dbraw/zinc/39/80/07/344398007.db2.gz WFORLZMGKUDOGY-XVYDVKMFSA-N 1 0 155.241 0.742 40 0 ACABRO Cc1cc(N(C)C)nc(NCC[NH3+])n1 217507674 344402175 /nfs/dbraw/zinc/40/21/75/344402175.db2.gz PDNRCTMXZPJSSC-UHFFFAOYSA-N 1 0 195.270 0.222 40 0 ACABRO CNC(=O)C(C)(C)[C@H]1CCCC[NH2+]1 217523430 344402227 /nfs/dbraw/zinc/40/22/27/344402227.db2.gz IDVQXOGUFGGLJP-MRVPVSSYSA-N 1 0 184.283 0.901 40 0 ACABRO CNC(=O)[C@H](C)[C@H]1CCCC[NH2+]1 217523257 344402333 /nfs/dbraw/zinc/40/23/33/344402333.db2.gz SHJGXZUOGADFJM-HTQZYQBOSA-N 1 0 170.256 0.511 40 0 ACABRO CNC(=O)[C@@H](C)[C@@H]1CCCC[NH2+]1 217523006 344402360 /nfs/dbraw/zinc/40/23/60/344402360.db2.gz SHJGXZUOGADFJM-YUMQZZPRSA-N 1 0 170.256 0.511 40 0 ACABRO CNC(=O)C(C)(C)[C@@H]1CCCC[NH2+]1 217523361 344402470 /nfs/dbraw/zinc/40/24/70/344402470.db2.gz IDVQXOGUFGGLJP-QMMMGPOBSA-N 1 0 184.283 0.901 40 0 ACABRO CNC(=O)[C@@H](C)[C@H]1CCCC[NH2+]1 217523181 344402559 /nfs/dbraw/zinc/40/25/59/344402559.db2.gz SHJGXZUOGADFJM-JGVFFNPUSA-N 1 0 170.256 0.511 40 0 ACABRO C[C@H]1CCN(C)C(=O)[C@@H]1C[NH3+] 217544481 344402795 /nfs/dbraw/zinc/40/27/95/344402795.db2.gz SXOHBDSYPJAUSG-NKWVEPMBSA-N 1 0 156.229 0.060 40 0 ACABRO CCCN1C(=O)[C@H](C[NH3+])CC[C@H]1C 217544132 344402815 /nfs/dbraw/zinc/40/28/15/344402815.db2.gz KYRIYKPBINYMAE-BDAKNGLRSA-N 1 0 184.283 0.982 40 0 ACABRO CN1CC[C@@H]2CCC[NH2+][C@H]21 217534979 344402833 /nfs/dbraw/zinc/40/28/33/344402833.db2.gz OXTYZLXHSRSSKX-YUMQZZPRSA-N 1 0 140.230 0.648 40 0 ACABRO C[C@H]1[NH2+]CCC[C@H]1C(=O)NC1CC1 217531464 344402865 /nfs/dbraw/zinc/40/28/65/344402865.db2.gz LPABOCORWYQVNX-VXNVDRBHSA-N 1 0 182.267 0.653 40 0 ACABRO C[C@H]1C[C@H](C[NH3+])C(=O)N(C)C1 217545378 344402903 /nfs/dbraw/zinc/40/29/03/344402903.db2.gz YMBXJJNRACTPPT-NKWVEPMBSA-N 1 0 156.229 0.060 40 0 ACABRO CCCN1C(=O)[C@@H](C[NH3+])CC[C@@H]1C 217544198 344402922 /nfs/dbraw/zinc/40/29/22/344402922.db2.gz KYRIYKPBINYMAE-DTWKUNHWSA-N 1 0 184.283 0.982 40 0 ACABRO C[C@H]1CCN(C)C(=O)[C@H]1C[NH3+] 217544629 344402978 /nfs/dbraw/zinc/40/29/78/344402978.db2.gz SXOHBDSYPJAUSG-BQBZGAKWSA-N 1 0 156.229 0.060 40 0 ACABRO CCCN1C(=O)[C@@H](C[NH3+])CC[C@H]1C 217544280 344403011 /nfs/dbraw/zinc/40/30/11/344403011.db2.gz KYRIYKPBINYMAE-RKDXNWHRSA-N 1 0 184.283 0.982 40 0 ACABRO CN1CC[C@H]2CCC[NH2+][C@H]21 217535069 344403027 /nfs/dbraw/zinc/40/30/27/344403027.db2.gz OXTYZLXHSRSSKX-SFYZADRCSA-N 1 0 140.230 0.648 40 0 ACABRO CCCN1C(=O)[C@H](C[NH3+])CC[C@@H]1C 217544048 344403084 /nfs/dbraw/zinc/40/30/84/344403084.db2.gz KYRIYKPBINYMAE-IUCAKERBSA-N 1 0 184.283 0.982 40 0 ACABRO C[C@H]1[NH2+]CCC[C@@H]1C(=O)NC1CC1 217531297 344403188 /nfs/dbraw/zinc/40/31/88/344403188.db2.gz LPABOCORWYQVNX-APPZFPTMSA-N 1 0 182.267 0.653 40 0 ACABRO C[C@H](C[NH3+])Oc1ncccn1 217583793 344403430 /nfs/dbraw/zinc/40/34/30/344403430.db2.gz RJSLLGOQGIZPMV-ZCFIWIBFSA-N 1 0 153.185 0.203 40 0 ACABRO C[C@H]1COc2c(C[NH3+])cnn2C1 217693543 344404905 /nfs/dbraw/zinc/40/49/05/344404905.db2.gz UIZRCIZBNCMEQO-ZCFIWIBFSA-N 1 0 167.212 0.370 40 0 ACABRO C[C@H]1CC[NH2+]C[C@H]1C(=O)N(C)C 217781372 344406066 /nfs/dbraw/zinc/40/60/66/344406066.db2.gz IJVMQWQUSSPNMT-JGVFFNPUSA-N 1 0 170.256 0.320 40 0 ACABRO C[NH+](C)C1CCC([NH3+])(C(=O)[O-])CC1 217779889 344406163 /nfs/dbraw/zinc/40/61/63/344406163.db2.gz WFOKGHJOJBCCHO-UHFFFAOYSA-N 1 0 186.255 0.273 40 0 ACABRO C[C@H]1C[C@H](OCCF)C[NH2+]1 217867195 344407010 /nfs/dbraw/zinc/40/70/10/344407010.db2.gz HODNQNNGJWSAAB-BQBZGAKWSA-N 1 0 147.193 0.723 40 0 ACABRO CC[C@H]1C[C@H](OCCOC)C[NH2+]1 217863346 344407067 /nfs/dbraw/zinc/40/70/67/344407067.db2.gz PSWNGXXHQDIKHI-IUCAKERBSA-N 1 0 173.256 0.790 40 0 ACABRO CC[C@H]1C[C@@H](O)[C@@H](C)[NH2+]1 217869677 344407074 /nfs/dbraw/zinc/40/70/74/344407074.db2.gz WOZOZXZHTKYYGA-DSYKOEDSSA-N 1 0 129.203 0.508 40 0 ACABRO C[C@H]1C[C@@H](OCCF)C[NH2+]1 217867380 344407103 /nfs/dbraw/zinc/40/71/03/344407103.db2.gz HODNQNNGJWSAAB-NKWVEPMBSA-N 1 0 147.193 0.723 40 0 ACABRO CC[C@@H]1C[C@@H](OCCOC)C[NH2+]1 217863431 344407115 /nfs/dbraw/zinc/40/71/15/344407115.db2.gz PSWNGXXHQDIKHI-RKDXNWHRSA-N 1 0 173.256 0.790 40 0 ACABRO CCC[C@H]1C[C@H](O)[C@@H](C)[NH2+]1 217870184 344407132 /nfs/dbraw/zinc/40/71/32/344407132.db2.gz QNAXHLUKZMFBNY-CSMHCCOUSA-N 1 0 143.230 0.898 40 0 ACABRO C[C@H]1C[C@@H](O)[C@@H](C)[NH2+]1 217869359 344407164 /nfs/dbraw/zinc/40/71/64/344407164.db2.gz UDVPDDAIPDEMDZ-KVQBGUIXSA-N 1 0 115.176 0.118 40 0 ACABRO CC[C@@H]1C[C@H](OCCOC)C[NH2+]1 217863300 344407176 /nfs/dbraw/zinc/40/71/76/344407176.db2.gz PSWNGXXHQDIKHI-BDAKNGLRSA-N 1 0 173.256 0.790 40 0 ACABRO CC[C@@H]1C[C@H](O)[C@@H](C)[NH2+]1 217869745 344407183 /nfs/dbraw/zinc/40/71/83/344407183.db2.gz WOZOZXZHTKYYGA-QYNIQEEDSA-N 1 0 129.203 0.508 40 0 ACABRO CC[C@H]1C[C@@H](O)C[N@@H+]1CCOC 217874579 344407482 /nfs/dbraw/zinc/40/74/82/344407482.db2.gz OVNTVNYSCJHULR-DTWKUNHWSA-N 1 0 173.256 0.478 40 0 ACABRO CC(C)[C@H]1C[C@@H](O)[C@@H](C)[NH2+]1 217870726 344407490 /nfs/dbraw/zinc/40/74/90/344407490.db2.gz WMPXZLYSZSKPML-BWZBUEFSSA-N 1 0 143.230 0.754 40 0 ACABRO CC(C)[C@@H]1C[C@H](O)[C@@H](C)[NH2+]1 217870855 344407495 /nfs/dbraw/zinc/40/74/95/344407495.db2.gz WMPXZLYSZSKPML-CSMHCCOUSA-N 1 0 143.230 0.754 40 0 ACABRO C[C@H]1C[C@H](O)C[N@@H+]1CC1CC1 217872657 344407507 /nfs/dbraw/zinc/40/75/07/344407507.db2.gz ZPFXUVVKSJTCDZ-CBAPKCEASA-N 1 0 155.241 0.852 40 0 ACABRO CC(C)[C@H]1C[C@H](O)[C@@H](C)[NH2+]1 217870933 344407511 /nfs/dbraw/zinc/40/75/11/344407511.db2.gz WMPXZLYSZSKPML-PRJMDXOYSA-N 1 0 143.230 0.754 40 0 ACABRO CC[C@H]1C[C@H](O)C[N@@H+]1CCF 217875416 344407516 /nfs/dbraw/zinc/40/75/16/344407516.db2.gz MXKKVEPSYNPNCA-YUMQZZPRSA-N 1 0 161.220 0.801 40 0 ACABRO CC[C@@H]1C[C@H](O)C[N@@H+]1CCOC 217874636 344407521 /nfs/dbraw/zinc/40/75/21/344407521.db2.gz OVNTVNYSCJHULR-BDAKNGLRSA-N 1 0 173.256 0.478 40 0 ACABRO C[C@H]1C[C@H](O)C[N@@H+]1CCF 217873027 344407578 /nfs/dbraw/zinc/40/75/78/344407578.db2.gz GZQCHPVCZPYNCG-BQBZGAKWSA-N 1 0 147.193 0.411 40 0 ACABRO CC[C@H]1C[C@@H](O)C[N@@H+]1CCF 217875246 344407589 /nfs/dbraw/zinc/40/75/89/344407589.db2.gz MXKKVEPSYNPNCA-JGVFFNPUSA-N 1 0 161.220 0.801 40 0 ACABRO C[C@H]1C[C@](C)([NH3+])C[C@@H]1O 217891663 344407868 /nfs/dbraw/zinc/40/78/68/344407868.db2.gz PZQMNVJWQFMTEI-ACZMJKKPSA-N 1 0 129.203 0.495 40 0 ACABRO C[C@H]1C[C@@](C)([NH3+])C[C@@H]1O 217891504 344408083 /nfs/dbraw/zinc/40/80/83/344408083.db2.gz PZQMNVJWQFMTEI-LYFYHCNISA-N 1 0 129.203 0.495 40 0 ACABRO C[C@H]1[NH2+]CCCN(CCF)C1=O 218359732 344411855 /nfs/dbraw/zinc/41/18/55/344411855.db2.gz DVCIZIMSVPADTB-SSDOTTSWSA-N 1 0 174.219 0.166 40 0 ACABRO CC(C)[N@@H+]1C[C@H]2NCCO[C@@H]2C1 218698296 344415207 /nfs/dbraw/zinc/41/52/07/344415207.db2.gz QLOLGDLXFSSXPP-RKDXNWHRSA-N 1 0 170.256 0.067 40 0 ACABRO C[C@H]1C[C@@H]2C[NH2+]CC[C@@H]2O1 218706004 344415337 /nfs/dbraw/zinc/41/53/37/344415337.db2.gz XPIMHZZYRMKPNT-RNJXMRFFSA-N 1 0 141.214 0.773 40 0 ACABRO CC(=O)N1CC2(CC[NH2+]CC2)C1 218756375 344415646 /nfs/dbraw/zinc/41/56/46/344415646.db2.gz IATHMVVWXYJRSS-UHFFFAOYSA-N 1 0 168.240 0.218 40 0 ACABRO C[C@H](C[NH3+])CO[C@H]1CCOC1 218825358 344416766 /nfs/dbraw/zinc/41/67/66/344416766.db2.gz AXYBOBUCKDJMRN-SFYZADRCSA-N 1 0 159.229 0.387 40 0 ACABRO F[C@]12C[NH2+]C[C@H]1C2 219133294 344419924 /nfs/dbraw/zinc/41/99/24/344419924.db2.gz HWHLKXWXORPROH-RFZPGFLSSA-N 1 0 101.124 0.318 40 0 ACABRO F[C@@]12C[NH2+]C[C@@H]1C2 219133366 344420049 /nfs/dbraw/zinc/42/00/49/344420049.db2.gz HWHLKXWXORPROH-WHFBIAKZSA-N 1 0 101.124 0.318 40 0 ACABRO [NH3+]CCCCOC(F)F 219169858 344420661 /nfs/dbraw/zinc/42/06/61/344420661.db2.gz KEZHPIGDUCLOEM-UHFFFAOYSA-N 1 0 139.145 0.965 40 0 ACABRO CN1CCNCC(F)(F)C1 219205296 344420829 /nfs/dbraw/zinc/42/08/29/344420829.db2.gz JPIDVJNDDGJNEY-UHFFFAOYSA-N 1 0 150.172 0.157 40 0 ACABRO COC(=O)C1CC2(C1)C[C@@H]2[NH3+] 219230779 344421351 /nfs/dbraw/zinc/42/13/51/344421351.db2.gz GZVLFTOBPLKNQV-PIJYJLRNSA-N 1 0 155.197 0.287 40 0 ACABRO COC(=O)C1CC2(C1)C[C@H]2[NH3+] 219230849 344421647 /nfs/dbraw/zinc/42/16/47/344421647.db2.gz GZVLFTOBPLKNQV-NAJVVJGSSA-N 1 0 155.197 0.287 40 0 ACABRO Cn1nc(-c2cccnc2)cc1C[NH3+] 219297184 344421906 /nfs/dbraw/zinc/42/19/06/344421906.db2.gz GOBBEMLECDTUPE-UHFFFAOYSA-N 1 0 188.234 0.941 40 0 ACABRO FC1(F)C[C@@H]2[NH2+]CCO[C@@H]2C1 219295724 344422100 /nfs/dbraw/zinc/42/21/00/344422100.db2.gz JXGBZSGUAKQWCW-NTSWFWBYSA-N 1 0 163.167 0.773 40 0 ACABRO Cn1nc(-c2ccccn2)cc1C[NH3+] 219297144 344422191 /nfs/dbraw/zinc/42/21/91/344422191.db2.gz FKHPYFQFHCCEHP-UHFFFAOYSA-N 1 0 188.234 0.941 40 0 ACABRO FC1(F)C[C@H]2[NH2+]CCO[C@@H]2C1 219295702 344422201 /nfs/dbraw/zinc/42/22/01/344422201.db2.gz JXGBZSGUAKQWCW-PHDIDXHHSA-N 1 0 163.167 0.773 40 0 ACABRO C[C@@]1(C(F)(F)F)C[NH2+]CCN1 219412658 344423465 /nfs/dbraw/zinc/42/34/65/344423465.db2.gz FFUQHTSYYBWCAR-YFKPBYRVSA-N 1 0 168.162 0.500 40 0 ACABRO C[C@@H]1C[NH2+][C@@H]2CCC[C@H]2O1 219388555 344423651 /nfs/dbraw/zinc/42/36/51/344423651.db2.gz XPEYZSODBOTKKV-BWZBUEFSSA-N 1 0 141.214 0.916 40 0 ACABRO C[C@]1(C(F)(F)F)C[NH2+]CCN1 219412588 344423791 /nfs/dbraw/zinc/42/37/91/344423791.db2.gz FFUQHTSYYBWCAR-RXMQYKEDSA-N 1 0 168.162 0.500 40 0 ACABRO CCn1ncc2c1CC[C@@H](C[NH3+])C2 219561938 344425018 /nfs/dbraw/zinc/42/50/18/344425018.db2.gz NRWLAYIDDCRWNW-MRVPVSSYSA-N 1 0 179.267 0.967 40 0 ACABRO CCn1ncc2c1CC[C@H](C[NH3+])C2 219562001 344425041 /nfs/dbraw/zinc/42/50/41/344425041.db2.gz NRWLAYIDDCRWNW-QMMMGPOBSA-N 1 0 179.267 0.967 40 0 ACABRO CCn1ncc2c1C[C@H](C[NH3+])CC2 219562532 344425190 /nfs/dbraw/zinc/42/51/90/344425190.db2.gz HFYGYJXMFKTVPO-MRVPVSSYSA-N 1 0 179.267 0.967 40 0 ACABRO CCn1ncc2c1C[C@@H](C[NH3+])CC2 219562465 344425214 /nfs/dbraw/zinc/42/52/14/344425214.db2.gz HFYGYJXMFKTVPO-QMMMGPOBSA-N 1 0 179.267 0.967 40 0 ACABRO NC(=O)[C@@H](C[NH3+])c1ccc(Cl)cc1 220877946 344436316 /nfs/dbraw/zinc/43/63/16/344436316.db2.gz AAAGDYHNBSNDJP-QMMMGPOBSA-N 1 0 198.653 0.868 40 0 ACABRO [NH3+]CCC1(F)CCOCC1 221149413 344438532 /nfs/dbraw/zinc/43/85/32/344438532.db2.gz AFODNEUYXNJHIL-UHFFFAOYSA-N 1 0 147.193 0.854 40 0 ACABRO CC1(C)C[C@@H]1C(=O)N[C@@H]1CC[NH2+]C1 221279661 344441140 /nfs/dbraw/zinc/44/11/40/344441140.db2.gz QOYBMDXVQZNLMU-HTQZYQBOSA-N 1 0 182.267 0.511 40 0 ACABRO CC1(C)C[NH2+]C[C@H](F)[C@@H]1O 222022689 344448352 /nfs/dbraw/zinc/44/83/52/344448352.db2.gz JETLXIXZJFCRIB-WDSKDSINSA-N 1 0 147.193 0.315 40 0 ACABRO CC1(C)C[NH2+]C[C@H](F)[C@H]1O 222022815 344448437 /nfs/dbraw/zinc/44/84/37/344448437.db2.gz JETLXIXZJFCRIB-NTSWFWBYSA-N 1 0 147.193 0.315 40 0 ACABRO CN1CCC[N@@H+](C2CCOCC2)CC1 223197151 344458092 /nfs/dbraw/zinc/45/80/92/344458092.db2.gz MGVSBZJPRKMVFM-UHFFFAOYSA-N 1 0 198.310 0.803 40 0 ACABRO CC(=O)N1[C@@H](C)[C@H](C)[NH2+][C@H](C)[C@H]1C 225620038 344483509 /nfs/dbraw/zinc/48/35/09/344483509.db2.gz VSXCRGOTCLUJJF-SPJNRGJMSA-N 1 0 184.283 0.992 40 0 ACABRO CC(=O)N1[C@@H](C)[C@H](C)[NH2+][C@H](C)[C@@H]1C 225620006 344483602 /nfs/dbraw/zinc/48/36/02/344483602.db2.gz VSXCRGOTCLUJJF-KZVJFYERSA-N 1 0 184.283 0.992 40 0 ACABRO C[NH+](C)CCNc1ccnnc1 225734721 344485264 /nfs/dbraw/zinc/48/52/64/344485264.db2.gz IHRDXZOYBCVKOZ-UHFFFAOYSA-N 1 0 166.228 0.450 40 0 ACABRO CC(C)c1[nH]c(=O)ccc1C[NH3+] 225738401 344485398 /nfs/dbraw/zinc/48/53/98/344485398.db2.gz PLOXXUHHVXVUHZ-UHFFFAOYSA-N 1 0 166.224 0.957 40 0 ACABRO CC[C@@H]1C[NH2+][C@H](CC[NH3+])C1 225751604 344485654 /nfs/dbraw/zinc/48/56/54/344485654.db2.gz XSNSDFMWDHFAQK-JGVFFNPUSA-N 1 0 142.246 0.723 40 0 ACABRO CC1(C)C[C@](C)([NH3+])C[C@H]1[NH3+] 225753142 344485695 /nfs/dbraw/zinc/48/56/95/344485695.db2.gz TWEUKQNOQDWCMM-HTRCEHHLSA-N 1 0 142.246 0.851 40 0 ACABRO CC1(C)C[C@@](C)([NH3+])C[C@@H]1[NH3+] 225753077 344485757 /nfs/dbraw/zinc/48/57/57/344485757.db2.gz TWEUKQNOQDWCMM-XPUUQOCRSA-N 1 0 142.246 0.851 40 0 ACABRO [NH3+]CC[C@H]1C[C@H]2CCC[C@@H]2[NH2+]1 225751813 344485767 /nfs/dbraw/zinc/48/57/67/344485767.db2.gz MLVCHJBYNYVFCR-VGMNWLOBSA-N 1 0 154.257 0.866 40 0 ACABRO CC1(C)C[C@@](C)([NH3+])C[C@H]1[NH3+] 225753117 344485782 /nfs/dbraw/zinc/48/57/82/344485782.db2.gz TWEUKQNOQDWCMM-SVRRBLITSA-N 1 0 142.246 0.851 40 0 ACABRO [NH3+]CC[C@H]1C[C@@H]2CCC[C@@H]2[NH2+]1 225751781 344485795 /nfs/dbraw/zinc/48/57/95/344485795.db2.gz MLVCHJBYNYVFCR-CIUDSAMLSA-N 1 0 154.257 0.866 40 0 ACABRO CC1(C)[C@@H]([NH3+])C[C@@H]1[NH3+] 225753999 344485859 /nfs/dbraw/zinc/48/58/59/344485859.db2.gz NAPNCZAANQXDFO-WHFBIAKZSA-N 1 0 114.192 0.071 40 0 ACABRO CC1(C)[C@@H]([NH3+])C[C@H]1[NH3+] 225754025 344485870 /nfs/dbraw/zinc/48/58/70/344485870.db2.gz NAPNCZAANQXDFO-SYDPRGILSA-N 1 0 114.192 0.071 40 0 ACABRO CC1(C)C[C@](C)([NH3+])C[C@@H]1[NH3+] 225753095 344485876 /nfs/dbraw/zinc/48/58/76/344485876.db2.gz TWEUKQNOQDWCMM-POYBYMJQSA-N 1 0 142.246 0.851 40 0 ACABRO C[C@H]1CC[C@@H](CC[NH3+])[NH2+]1 225751452 344485926 /nfs/dbraw/zinc/48/59/26/344485926.db2.gz HIFRDPONQUIBSC-BQBZGAKWSA-N 1 0 128.219 0.476 40 0 ACABRO CC[C@H]1C[NH2+][C@H](CC[NH3+])C1 225751635 344485961 /nfs/dbraw/zinc/48/59/61/344485961.db2.gz XSNSDFMWDHFAQK-HTQZYQBOSA-N 1 0 142.246 0.723 40 0 ACABRO C[C@H]1CC[C@H](CC[NH3+])[NH2+]1 225751506 344485995 /nfs/dbraw/zinc/48/59/95/344485995.db2.gz HIFRDPONQUIBSC-NKWVEPMBSA-N 1 0 128.219 0.476 40 0 ACABRO CC[C@H]1C[NH2+][C@@H](CC[NH3+])C1 225751574 344486029 /nfs/dbraw/zinc/48/60/29/344486029.db2.gz XSNSDFMWDHFAQK-SFYZADRCSA-N 1 0 142.246 0.723 40 0 ACABRO C[C@H]1[C@H]([NH3+])C(=O)N1c1cccc(F)c1 225776298 344486873 /nfs/dbraw/zinc/48/68/73/344486873.db2.gz UOYYHBOTQBEPPH-RCOVLWMOSA-N 1 0 194.209 0.888 40 0 ACABRO C[C@H]1[C@H]([NH3+])C(=O)N1c1ccc(F)cc1 225776197 344487073 /nfs/dbraw/zinc/48/70/73/344487073.db2.gz LGSDFUIBNLBCJN-RCOVLWMOSA-N 1 0 194.209 0.888 40 0 ACABRO C[C@H]1[C@H]([NH3+])C(=O)N1c1ccccc1 225775713 344487140 /nfs/dbraw/zinc/48/71/40/344487140.db2.gz HPWWFBYRGUSZJS-CBAPKCEASA-N 1 0 176.219 0.749 40 0 ACABRO C[C@H]1[C@@H]([NH3+])C(=O)N1c1ccc(F)cc1 225776155 344487145 /nfs/dbraw/zinc/48/71/45/344487145.db2.gz LGSDFUIBNLBCJN-IMTBSYHQSA-N 1 0 194.209 0.888 40 0 ACABRO C[C@H]1[C@@H]([NH3+])C(=O)N1c1cccc(F)c1 225776250 344487163 /nfs/dbraw/zinc/48/71/63/344487163.db2.gz UOYYHBOTQBEPPH-IMTBSYHQSA-N 1 0 194.209 0.888 40 0 ACABRO C[C@H]1[C@@H]([NH3+])C(=O)N1c1ccccc1 225775670 344487203 /nfs/dbraw/zinc/48/72/03/344487203.db2.gz HPWWFBYRGUSZJS-IONNQARKSA-N 1 0 176.219 0.749 40 0 ACABRO [NH3+]Cc1c[nH]c(=O)c(C(F)(F)F)c1 225816475 344487999 /nfs/dbraw/zinc/48/79/99/344487999.db2.gz CTJKVZFFGHMHIF-UHFFFAOYSA-N 1 0 192.140 0.852 40 0 ACABRO [NH3+]C[C@@H]1C[C@H]1[C@@H]1CCCO1 227051917 344520021 /nfs/dbraw/zinc/52/00/21/344520021.db2.gz ACVLNHCGIPDVNU-RNJXMRFFSA-N 1 0 141.214 0.760 40 0 ACABRO [NH3+]C[C@@H]1C[C@@H]1[C@@H]1CCCO1 227051913 344520425 /nfs/dbraw/zinc/52/04/25/344520425.db2.gz ACVLNHCGIPDVNU-FXQIFTODSA-N 1 0 141.214 0.760 40 0 ACABRO Nc1cc(-n2cncn2)cc[nH+]1 227667490 344543123 /nfs/dbraw/zinc/54/31/23/344543123.db2.gz INTVDXOGXBRPFP-UHFFFAOYSA-N 1 0 161.168 0.245 40 0 ACABRO COC(=O)[C@H]1C[NH2+]CC12CC2 228774713 344567798 /nfs/dbraw/zinc/56/77/98/344567798.db2.gz QYHOLGUPXIEPCO-ZCFIWIBFSA-N 1 0 155.197 0.159 40 0 ACABRO COC(=O)[C@@H]1C[NH2+]CC12CC2 228774703 344567826 /nfs/dbraw/zinc/56/78/26/344567826.db2.gz QYHOLGUPXIEPCO-LURJTMIESA-N 1 0 155.197 0.159 40 0 ACABRO COC(=O)[C@@H]1C[NH2+]C[C@@H]1c1ccco1 229207441 344585612 /nfs/dbraw/zinc/58/56/12/344585612.db2.gz JHULDCZLFJCRCK-JGVFFNPUSA-N 1 0 195.218 0.756 40 0 ACABRO COC(=O)[C@H]1C[NH2+]C[C@@H]1c1ccco1 229207456 344585766 /nfs/dbraw/zinc/58/57/66/344585766.db2.gz JHULDCZLFJCRCK-YUMQZZPRSA-N 1 0 195.218 0.756 40 0 ACABRO COC(=O)[C@H]1C[NH2+]C[C@H]1c1ccco1 229207487 344585839 /nfs/dbraw/zinc/58/58/39/344585839.db2.gz JHULDCZLFJCRCK-SFYZADRCSA-N 1 0 195.218 0.756 40 0 ACABRO CCOC(=O)[C@@H]1C[NH2+]CC12CCC2 229215170 344586134 /nfs/dbraw/zinc/58/61/34/344586134.db2.gz VOGLIMCDGXSRRH-QMMMGPOBSA-N 1 0 183.251 0.939 40 0 ACABRO CCOC(=O)[C@H]1C[NH2+]CC12CCC2 229215182 344586453 /nfs/dbraw/zinc/58/64/53/344586453.db2.gz VOGLIMCDGXSRRH-MRVPVSSYSA-N 1 0 183.251 0.939 40 0 ACABRO COC(=O)c1cc[nH+]c(NN)c1 229794897 344616128 /nfs/dbraw/zinc/61/61/28/344616128.db2.gz UEEKDAVOQSTZMZ-UHFFFAOYSA-N 1 0 167.168 0.154 40 0 ACABRO c1cnc(C[C@H]2CC[NH2+]C2)cn1 230458905 344636768 /nfs/dbraw/zinc/63/67/68/344636768.db2.gz HLFSEGNEHMFVDL-MRVPVSSYSA-N 1 0 163.224 0.629 40 0 ACABRO O[C@H](C1C[NH2+]C1)C(F)(F)F 231562026 344654569 /nfs/dbraw/zinc/65/45/69/344654569.db2.gz AXUWKMPEIVRXHK-SCSAIBSYSA-N 1 0 155.119 0.129 40 0 ACABRO COc1cc(C)n(CC[NH3+])c(=O)c1 231564286 344654653 /nfs/dbraw/zinc/65/46/53/344654653.db2.gz MDRIUZJPWMISLW-UHFFFAOYSA-N 1 0 182.223 0.124 40 0 ACABRO O[C@@H](C1C[NH2+]C1)C(F)(F)F 231562008 344654692 /nfs/dbraw/zinc/65/46/92/344654692.db2.gz AXUWKMPEIVRXHK-BYPYZUCNSA-N 1 0 155.119 0.129 40 0 ACABRO CC[NH2+]Cc1cccc(=O)[nH]1 233538972 344703033 /nfs/dbraw/zinc/70/30/33/344703033.db2.gz SDNIEIXWTOHGRD-UHFFFAOYSA-N 1 0 152.197 0.484 40 0 ACABRO CCn1nccc1C[NH2+]CCCCO 234209874 344714862 /nfs/dbraw/zinc/71/48/62/344714862.db2.gz JSFUEDUBZUGLSA-UHFFFAOYSA-N 1 0 197.282 0.765 40 0 ACABRO Cc1cc(C[NH2+]CCCCO)n(C)n1 235760481 344765563 /nfs/dbraw/zinc/76/55/63/344765563.db2.gz SVBYQMOMTLQWIU-UHFFFAOYSA-N 1 0 197.282 0.591 40 0 ACABRO CC(=O)N1CC[C@@H]([NH3+])C(F)(F)C1 238047832 344792062 /nfs/dbraw/zinc/79/20/62/344792062.db2.gz QYDSILJLQJNZBC-ZCFIWIBFSA-N 1 0 178.182 0.201 40 0 ACABRO c1ncc(OC2CC[NH2+]CC2)cn1 238006943 344791694 /nfs/dbraw/zinc/79/16/94/344791694.db2.gz NGWFNDWOFSGUOM-UHFFFAOYSA-N 1 0 179.223 0.607 40 0 ACABRO CC(=O)N1CC[C@H]([NH3+])C(F)(F)C1 238048659 344792078 /nfs/dbraw/zinc/79/20/78/344792078.db2.gz QYDSILJLQJNZBC-LURJTMIESA-N 1 0 178.182 0.201 40 0 ACABRO CN1C(=O)CCC[C@H]2C[NH2+]CC[C@H]21 238300742 344799573 /nfs/dbraw/zinc/79/95/73/344799573.db2.gz HXHSLJFKABEDMP-DTWKUNHWSA-N 1 0 182.267 0.607 40 0 ACABRO C[NH+](C)C1CC(CO)C1 238322279 344800424 /nfs/dbraw/zinc/80/04/24/344800424.db2.gz AUUKYXJUVPYSCS-UHFFFAOYSA-N 1 0 129.203 0.319 40 0 ACABRO CN1CCCCC12C[NH2+]C2 238336973 344802028 /nfs/dbraw/zinc/80/20/28/344802028.db2.gz RXTWXIFVTJNDSZ-UHFFFAOYSA-N 1 0 140.230 0.444 40 0 ACABRO COC(=O)C[C@@H]1C[NH2+]CCC1(F)F 238344638 344802298 /nfs/dbraw/zinc/80/22/98/344802298.db2.gz PPCDKINVHZQHJK-ZCFIWIBFSA-N 1 0 193.193 0.794 40 0 ACABRO COc1ccc(C2C[NH2+]C2)cn1 238357995 344802787 /nfs/dbraw/zinc/80/27/87/344802787.db2.gz LSASUOREGLGDRY-UHFFFAOYSA-N 1 0 164.208 0.777 40 0 ACABRO COc1cccnc1C1C[NH2+]C1 238379980 344803956 /nfs/dbraw/zinc/80/39/56/344803956.db2.gz SUKLRPQLTWNGNK-UHFFFAOYSA-N 1 0 164.208 0.777 40 0 ACABRO COc1cncc(C2C[NH2+]C2)c1 238375310 344804013 /nfs/dbraw/zinc/80/40/13/344804013.db2.gz DGGAOFOMNIAKAY-UHFFFAOYSA-N 1 0 164.208 0.777 40 0 ACABRO COc1ccncc1C1C[NH2+]C1 238387059 344804614 /nfs/dbraw/zinc/80/46/14/344804614.db2.gz KQGIHRFUZJQVQX-UHFFFAOYSA-N 1 0 164.208 0.777 40 0 ACABRO COc1ncccc1C1C[NH2+]C1 238429839 344806463 /nfs/dbraw/zinc/80/64/63/344806463.db2.gz WKBSTJPKQLAKPS-UHFFFAOYSA-N 1 0 164.208 0.777 40 0 ACABRO Cc1cc2cnc(CO)nc2[nH]1 238514872 344810011 /nfs/dbraw/zinc/81/00/11/344810011.db2.gz DXYYXIRZYJTBMF-UHFFFAOYSA-N 1 0 163.180 0.759 40 0 ACABRO Cc1c[nH+]c(NN)c(C)c1 238532887 344811212 /nfs/dbraw/zinc/81/12/12/344811212.db2.gz BMGCCPRNIREPAU-UHFFFAOYSA-N 1 0 137.186 0.984 40 0 ACABRO Cn1c(Br)c[nH+]c1N 238537571 344811460 /nfs/dbraw/zinc/81/14/60/344811460.db2.gz NIUBJORXGIDVNS-UHFFFAOYSA-N 1 0 176.017 0.765 40 0 ACABRO Fc1cncc(C2C[NH2+]C2)c1 238551348 344812610 /nfs/dbraw/zinc/81/26/10/344812610.db2.gz ILYBQKMZSZGSQF-UHFFFAOYSA-N 1 0 152.172 0.908 40 0 in-vitro ACABRO Cc1c[nH]c2ncnc(C[NH3+])c12 238558002 344812825 /nfs/dbraw/zinc/81/28/25/344812825.db2.gz OYKRCSYBWDLUSO-UHFFFAOYSA-N 1 0 162.196 0.725 40 0 ACABRO Cc1c[nH]c2nc(CO)ncc12 238557436 344812956 /nfs/dbraw/zinc/81/29/56/344812956.db2.gz SMIQDTBHCKBJEN-UHFFFAOYSA-N 1 0 163.180 0.759 40 0 ACABRO O[C@@H]1CC[C@]12CC[NH2+]C2 238667288 344817600 /nfs/dbraw/zinc/81/76/00/344817600.db2.gz RXFBYNJTCWGBCW-RNFRBKRXSA-N 1 0 127.187 0.121 40 0 ACABRO O[C@@H]1CC[C@@]12CC[NH2+]C2 238663191 344817856 /nfs/dbraw/zinc/81/78/56/344817856.db2.gz RXFBYNJTCWGBCW-RQJHMYQMSA-N 1 0 127.187 0.121 40 0 ACABRO [NH3+]Cc1cccnc1CCO 238688821 344819439 /nfs/dbraw/zinc/81/94/39/344819439.db2.gz MPGWSYCRHNSFGS-UHFFFAOYSA-N 1 0 152.197 0.075 40 0 ACABRO O[C@H]1CC[C@@]12CC[NH2+]C2 238696937 344819764 /nfs/dbraw/zinc/81/97/64/344819764.db2.gz RXFBYNJTCWGBCW-BQBZGAKWSA-N 1 0 127.187 0.121 40 0 ACABRO O[C@H]1CC[C@]12CC[NH2+]C2 238699789 344820078 /nfs/dbraw/zinc/82/00/78/344820078.db2.gz RXFBYNJTCWGBCW-NKWVEPMBSA-N 1 0 127.187 0.121 40 0 ACABRO OC[C@@H]1C[NH2+]C[C@H]1c1ccccn1 238716083 344821151 /nfs/dbraw/zinc/82/11/51/344821151.db2.gz PPICTTPSAMOPEL-DTWKUNHWSA-N 1 0 178.235 0.377 40 0 ACABRO OC[C@@H]1C[NH2+]C[C@@H]1c1ccccn1 238715968 344821204 /nfs/dbraw/zinc/82/12/04/344821204.db2.gz PPICTTPSAMOPEL-IUCAKERBSA-N 1 0 178.235 0.377 40 0 ACABRO OC[C@H]1C[NH2+]C[C@H]1c1ccccn1 238720402 344821526 /nfs/dbraw/zinc/82/15/26/344821526.db2.gz PPICTTPSAMOPEL-RKDXNWHRSA-N 1 0 178.235 0.377 40 0 ACABRO [NH3+]C[C@@]1(O)CCCC(F)(F)C1 238805298 344822817 /nfs/dbraw/zinc/82/28/17/344822817.db2.gz JIFPGOVWBADNSG-ZCFIWIBFSA-N 1 0 165.183 0.886 40 0 ACABRO CC[C@H]1CN(C)C[C@H]1[NH3+] 238850473 344823226 /nfs/dbraw/zinc/82/32/26/344823226.db2.gz BUMPPBOTOYSNPL-NKWVEPMBSA-N 1 0 128.219 0.285 40 0 ACABRO CC[C@@H]1CN(C)C[C@H]1[NH3+] 238850474 344823345 /nfs/dbraw/zinc/82/33/45/344823345.db2.gz BUMPPBOTOYSNPL-RNFRBKRXSA-N 1 0 128.219 0.285 40 0 ACABRO C[NH+](C)[C@H]1C[C@H](O)C1 238854619 344823967 /nfs/dbraw/zinc/82/39/67/344823967.db2.gz ONAWMBIBGQABHD-IZLXSQMJSA-N 1 0 115.176 0.071 40 0 ACABRO CC(C)[C@H](O)[C@]1(C[NH3+])C[C@H]1C 242390211 344824700 /nfs/dbraw/zinc/82/47/00/344824700.db2.gz AERBHUPKYOWSLY-VGMNWLOBSA-N 1 0 157.257 0.988 40 0 ACABRO CC(C)[C@H](O)[C@@]1(C[NH3+])C[C@H]1C 242390210 344824752 /nfs/dbraw/zinc/82/47/52/344824752.db2.gz AERBHUPKYOWSLY-HRDYMLBCSA-N 1 0 157.257 0.988 40 0 ACABRO C[C@H]1C[C@]([NH3+])(C(=O)[O-])C[C@@H](C)[N@@H+]1C 242538700 344824982 /nfs/dbraw/zinc/82/49/82/344824982.db2.gz JCMXBRFASQJWQK-QMSLJYSESA-N 1 0 186.255 0.271 40 0 ACABRO CC[C@H](O)[C@]1(C[NH3+])C[C@H]1C 242498523 344825047 /nfs/dbraw/zinc/82/50/47/344825047.db2.gz HKGNIPPAWXNBOR-CSMHCCOUSA-N 1 0 143.230 0.742 40 0 ACABRO C[C@H]1CCCC[N@@H+]1C[C@H]1COCCN1 242548497 344825187 /nfs/dbraw/zinc/82/51/87/344825187.db2.gz LOKLVVRXLVWIQB-QWRGUYRKSA-N 1 0 198.310 0.849 40 0 ACABRO C[C@H]1CC(=O)NCC(C)(C)[NH2+]1 242498626 344825232 /nfs/dbraw/zinc/82/52/32/344825232.db2.gz HKNBIPSIEYGAMV-LURJTMIESA-N 1 0 156.229 0.263 40 0 ACABRO CC1CC(C(=O)N2CCC[NH2+]CC2)C1 242614843 344825445 /nfs/dbraw/zinc/82/54/45/344825445.db2.gz PJZOWHIRXFCNOY-UHFFFAOYSA-N 1 0 196.294 0.854 40 0 ACABRO CC[C@@H]1C[C@H](O)[C@H](C)[NH2+]1 242701876 344825720 /nfs/dbraw/zinc/82/57/20/344825720.db2.gz WOZOZXZHTKYYGA-XVMARJQXSA-N 1 0 129.203 0.508 40 0 ACABRO CC[C@@H]1C[C@@H](O)[C@H](C)[NH2+]1 242701875 344825721 /nfs/dbraw/zinc/82/57/21/344825721.db2.gz WOZOZXZHTKYYGA-RRKCRQDMSA-N 1 0 129.203 0.508 40 0 ACABRO CC(C)[C@@H]1C[C@H](O)[C@H](C)[NH2+]1 242701727 344825782 /nfs/dbraw/zinc/82/57/82/344825782.db2.gz WMPXZLYSZSKPML-FXQIFTODSA-N 1 0 143.230 0.754 40 0 ACABRO O=C1NCC[C@@H]2[C@@H]1[NH2+][C@@H]1CCCC[C@@H]21 247833486 344826740 /nfs/dbraw/zinc/82/67/40/344826740.db2.gz LTPHXTBFEHIJRL-QEYWKRMJSA-N 1 0 194.278 0.653 40 0 ACABRO O=C1NCC[C@@H]2[C@@H]1[NH2+][C@@H]1CCCC[C@H]21 247833488 344826770 /nfs/dbraw/zinc/82/67/70/344826770.db2.gz LTPHXTBFEHIJRL-RGOKHQFPSA-N 1 0 194.278 0.653 40 0 ACABRO C[C@@H]1COC[C@H](C)[C@H]1[NH3+] 247926900 344827081 /nfs/dbraw/zinc/82/70/81/344827081.db2.gz BGRSQOFAZYANPI-ZMONIFLSSA-N 1 0 129.203 0.616 40 0 ACABRO CCC(CC)C(=O)N[C@H]1[C@@H]2C[NH2+]C[C@@H]21 248241945 344827501 /nfs/dbraw/zinc/82/75/01/344827501.db2.gz FJQIPQBCCCVSGC-MYJAWHEDSA-N 1 0 196.294 0.757 40 0 ACABRO COC(=O)C[C@H]1[C@@H]2C[NH2+]C[C@@H]21 250437118 344833567 /nfs/dbraw/zinc/83/35/67/344833567.db2.gz XTBGBWIXPFIGSG-POBXSPIYSA-N 1 0 155.197 0.015 40 0 ACABRO Cc1nn(C)c(F)c1C[NH3+] 252483139 344899369 /nfs/dbraw/zinc/89/93/69/344899369.db2.gz DVXWKUNOEPXLGY-UHFFFAOYSA-N 1 0 143.165 0.326 40 0 ACABRO CC[NH2+]Cc1cc2c(cn1)OCCO2 252490039 344899679 /nfs/dbraw/zinc/89/96/79/344899679.db2.gz KHTQKVQPFJBGJU-UHFFFAOYSA-N 1 0 194.234 0.962 40 0 ACABRO C[C@@H]1CC[C@@H]1C(=O)N1CCC[NH2+]CC1 252492050 344899686 /nfs/dbraw/zinc/89/96/86/344899686.db2.gz MBKPKFZFDDEVHC-ZJUUUORDSA-N 1 0 196.294 0.854 40 0 ACABRO C[C@@H]1CC[C@H]1C(=O)N1CCC[NH2+]CC1 252492047 344899907 /nfs/dbraw/zinc/89/99/07/344899907.db2.gz MBKPKFZFDDEVHC-NXEZZACHSA-N 1 0 196.294 0.854 40 0 ACABRO C[C@H]1CC[C@@H]1C(=O)N1CCC[NH2+]CC1 252492048 344899923 /nfs/dbraw/zinc/89/99/23/344899923.db2.gz MBKPKFZFDDEVHC-UWVGGRQHSA-N 1 0 196.294 0.854 40 0 ACABRO C[C@@]12CC[C@@H](O)[C@@H](C[NH2+]1)C2 252493393 344900197 /nfs/dbraw/zinc/90/01/97/344900197.db2.gz NBFJGLBJKQMASU-PRJMDXOYSA-N 1 0 141.214 0.509 40 0 ACABRO C[C@H]1[NH2+]CCC[C@H]1C(=O)NCC1CC1 252500273 344900324 /nfs/dbraw/zinc/90/03/24/344900324.db2.gz SQSUXZANRVPKRF-PSASIEDQSA-N 1 0 196.294 0.901 40 0 ACABRO C[C@H]1[NH2+]CCC[C@@H]1C(=O)NCC1CC1 252500274 344900893 /nfs/dbraw/zinc/90/08/93/344900893.db2.gz SQSUXZANRVPKRF-SCZZXKLOSA-N 1 0 196.294 0.901 40 0 ACABRO CCC(=O)N1C[C@H]2[C@@H](C[NH3+])[C@H]2C1 253378203 344933961 /nfs/dbraw/zinc/93/39/61/344933961.db2.gz ZPVJVPKNUJQJCX-RNLVFQAGSA-N 1 0 168.240 0.060 40 0 ACABRO C[C@H]1[C@H]2COC[C@@H]2C[C@@H]([NH+](C)C)[C@H]1O 253590851 344934713 /nfs/dbraw/zinc/93/47/13/344934713.db2.gz GIVAORVDGOGQSN-DAWVFNFOSA-N 1 0 199.294 0.580 40 0 ACABRO [NH3+]Cc1c2c(c[nH]c1=O)COCC2 253536018 344934739 /nfs/dbraw/zinc/93/47/39/344934739.db2.gz CORSDWDVOCTEMI-UHFFFAOYSA-N 1 0 180.207 0.319 40 0 ACABRO C[C@@H]1[C@H](O)[C@H]([NH+](C)C)C[C@@H]2COC[C@H]21 253590854 344934744 /nfs/dbraw/zinc/93/47/44/344934744.db2.gz GIVAORVDGOGQSN-HWUMTFDVSA-N 1 0 199.294 0.580 40 0 ACABRO C[C@H]1[C@H]2COC[C@H]2C[C@@H]([NH+](C)C)[C@H]1O 253590855 344934747 /nfs/dbraw/zinc/93/47/47/344934747.db2.gz GIVAORVDGOGQSN-LXUNUROVSA-N 1 0 199.294 0.580 40 0 ACABRO C[C@@H]1[C@H](O)[C@H]([NH+](C)C)C[C@H]2COC[C@@H]12 253590857 344934794 /nfs/dbraw/zinc/93/47/94/344934794.db2.gz GIVAORVDGOGQSN-MFDAYCCISA-N 1 0 199.294 0.580 40 0 ACABRO C[C@]1(CO)CC[N@@H+]2CCC[C@H]21 254286881 344935623 /nfs/dbraw/zinc/93/56/23/344935623.db2.gz ODVSMRXEYCFOJW-DTWKUNHWSA-N 1 0 155.241 0.853 40 0 ACABRO CN1C(=O)[C@@H]([NH3+])[C@@]1(C)c1ccccc1 256049972 344936993 /nfs/dbraw/zinc/93/69/93/344936993.db2.gz CCRWKFVXJOUDMZ-MWLCHTKSSA-N 1 0 190.246 0.701 40 0 ACABRO CN1C(=O)[C@@H]([NH3+])[C@]1(C)c1ccccc1 256049971 344937027 /nfs/dbraw/zinc/93/70/27/344937027.db2.gz CCRWKFVXJOUDMZ-KOLCDFICSA-N 1 0 190.246 0.701 40 0 ACABRO CN1C(=O)[C@H]([NH3+])[C@]1(C)c1ccccc1 256049973 344937060 /nfs/dbraw/zinc/93/70/60/344937060.db2.gz CCRWKFVXJOUDMZ-ONGXEEELSA-N 1 0 190.246 0.701 40 0 ACABRO CN(C)C(=O)[C@@H]1CC2(CC2)C[NH2+]1 256050100 344937068 /nfs/dbraw/zinc/93/70/68/344937068.db2.gz CQXKRAYGRUZPOW-ZETCQYMHSA-N 1 0 168.240 0.217 40 0 ACABRO CN(C)C(=O)[C@H]1CC2(CC2)C[NH2+]1 256050099 344937271 /nfs/dbraw/zinc/93/72/71/344937271.db2.gz CQXKRAYGRUZPOW-SSDOTTSWSA-N 1 0 168.240 0.217 40 0 ACABRO c1ccc([C@H]2C[NH2+]CCOC2)nc1 256049630 344937275 /nfs/dbraw/zinc/93/72/75/344937275.db2.gz ARJKXAPXRGCYOC-VIFPVBQESA-N 1 0 178.235 0.785 40 0 ACABRO c1ccc([C@@H]2C[NH2+]CCOC2)nc1 256049629 344937292 /nfs/dbraw/zinc/93/72/92/344937292.db2.gz ARJKXAPXRGCYOC-SECBINFHSA-N 1 0 178.235 0.785 40 0 ACABRO CN1C(=O)[C@H]([NH3+])[C@@]1(C)c1ccccc1 256049970 344937314 /nfs/dbraw/zinc/93/73/14/344937314.db2.gz CCRWKFVXJOUDMZ-GXSJLCMTSA-N 1 0 190.246 0.701 40 0 ACABRO CCn1ccc(C[NH2+]CCCCO)n1 256049932 344937326 /nfs/dbraw/zinc/93/73/26/344937326.db2.gz BZNCDYVEWWGLCB-UHFFFAOYSA-N 1 0 197.282 0.765 40 0 ACABRO CCNC(=O)[C@@H]1CC2(CC2)C[NH2+]1 256050628 344937545 /nfs/dbraw/zinc/93/75/45/344937545.db2.gz FWBDUXJRSIJFSZ-ZETCQYMHSA-N 1 0 168.240 0.265 40 0 ACABRO O=c1cc([C@@H]2CCC[NH2+]2)cn[nH]1 256050354 344937623 /nfs/dbraw/zinc/93/76/23/344937623.db2.gz DSSVJUGQNBAXLM-ZETCQYMHSA-N 1 0 165.196 0.194 40 0 ACABRO CCNC(=O)[C@H]1CC2(CC2)C[NH2+]1 256050627 344937630 /nfs/dbraw/zinc/93/76/30/344937630.db2.gz FWBDUXJRSIJFSZ-SSDOTTSWSA-N 1 0 168.240 0.265 40 0 ACABRO CC1(C)CN([C@H]2CCC[NH2+]C2)C1=O 256050265 344937638 /nfs/dbraw/zinc/93/76/38/344937638.db2.gz DJHVIFYDSPVZIE-QMMMGPOBSA-N 1 0 182.267 0.607 40 0 ACABRO CCn1ncc(C)c1C[NH2+]CCOC 256050367 344937657 /nfs/dbraw/zinc/93/76/57/344937657.db2.gz DTYCKIPRXMQQIL-UHFFFAOYSA-N 1 0 197.282 0.947 40 0 ACABRO CCn1ncc(C)c1C[NH2+]CCO 256050305 344937676 /nfs/dbraw/zinc/93/76/76/344937676.db2.gz DOGSFGSGPQGQEK-UHFFFAOYSA-N 1 0 183.255 0.293 40 0 ACABRO CCCNC(=O)[C@H]1CC2(CC2)C[NH2+]1 256050510 344937691 /nfs/dbraw/zinc/93/76/91/344937691.db2.gz FHQRLEGZKCYDCR-MRVPVSSYSA-N 1 0 182.267 0.655 40 0 ACABRO CC(C)Oc1cc(C[NH3+])nn1C 256050647 344937713 /nfs/dbraw/zinc/93/77/13/344937713.db2.gz FZBYZPNORNOZIC-UHFFFAOYSA-N 1 0 169.228 0.666 40 0 ACABRO CCCNC(=O)[C@@H]1CC2(CC2)C[NH2+]1 256050511 344937729 /nfs/dbraw/zinc/93/77/29/344937729.db2.gz FHQRLEGZKCYDCR-QMMMGPOBSA-N 1 0 182.267 0.655 40 0 ACABRO CC1(C)CN([C@@H]2CCC[NH2+]C2)C1=O 256050264 344937795 /nfs/dbraw/zinc/93/77/95/344937795.db2.gz DJHVIFYDSPVZIE-MRVPVSSYSA-N 1 0 182.267 0.607 40 0 ACABRO O=c1cc([C@H]2CCC[NH2+]2)cn[nH]1 256050353 344937840 /nfs/dbraw/zinc/93/78/40/344937840.db2.gz DSSVJUGQNBAXLM-SSDOTTSWSA-N 1 0 165.196 0.194 40 0 ACABRO Cc1nc2[nH]cc(C[NH3+])c2c(=O)[nH]1 256051452 344938046 /nfs/dbraw/zinc/93/80/46/344938046.db2.gz JFUNEABJMYTDJC-UHFFFAOYSA-N 1 0 178.195 0.431 40 0 ACABRO c1cnc([C@H]2C[NH2+]CCCO2)nc1 256051068 344938071 /nfs/dbraw/zinc/93/80/71/344938071.db2.gz HOKFWIVWZGJADU-MRVPVSSYSA-N 1 0 179.223 0.528 40 0 ACABRO c1cnc([C@@H]2C[NH2+]CCCO2)nc1 256051069 344938103 /nfs/dbraw/zinc/93/81/03/344938103.db2.gz HOKFWIVWZGJADU-QMMMGPOBSA-N 1 0 179.223 0.528 40 0 ACABRO CC[C@@]1(C)C[C@@]1([NH3+])CO 256051065 344938196 /nfs/dbraw/zinc/93/81/96/344938196.db2.gz HOJZQYPEWBACFT-NKWVEPMBSA-N 1 0 129.203 0.496 40 0 ACABRO Cc1c(C[NH2+]CCO)cnn1C(C)C 256051077 344938201 /nfs/dbraw/zinc/93/82/01/344938201.db2.gz HPUOBVWDCADYFY-UHFFFAOYSA-N 1 0 197.282 0.854 40 0 ACABRO c1cnc([C@H]2CC[NH2+]CCO2)nc1 256051048 344938214 /nfs/dbraw/zinc/93/82/14/344938214.db2.gz HMUMUJVBRIMPQW-MRVPVSSYSA-N 1 0 179.223 0.528 40 0 ACABRO CC[C@]1(C)C[C@@]1([NH3+])CO 256051066 344938222 /nfs/dbraw/zinc/93/82/22/344938222.db2.gz HOJZQYPEWBACFT-RNFRBKRXSA-N 1 0 129.203 0.496 40 0 ACABRO c1cnc([C@@H]2CC[NH2+]CCO2)nc1 256051049 344938227 /nfs/dbraw/zinc/93/82/27/344938227.db2.gz HMUMUJVBRIMPQW-QMMMGPOBSA-N 1 0 179.223 0.528 40 0 ACABRO CC[C@@]1(C)C[C@]1([NH3+])CO 256051064 344938244 /nfs/dbraw/zinc/93/82/44/344938244.db2.gz HOJZQYPEWBACFT-BQBZGAKWSA-N 1 0 129.203 0.496 40 0 ACABRO CC[C@]1(C)C[C@]1([NH3+])CO 256051067 344938272 /nfs/dbraw/zinc/93/82/72/344938272.db2.gz HOJZQYPEWBACFT-RQJHMYQMSA-N 1 0 129.203 0.496 40 0 ACABRO CC(C)Cn1nccc1C[NH2+]CCO 256051299 344938279 /nfs/dbraw/zinc/93/82/79/344938279.db2.gz IOZWRNVQRGDAJI-UHFFFAOYSA-N 1 0 197.282 0.621 40 0 ACABRO CC1(C)CC[C@@H]2C(=O)NCC[N@@H+]21 256052343 344938495 /nfs/dbraw/zinc/93/84/95/344938495.db2.gz MYWSYZROTSOGHX-SSDOTTSWSA-N 1 0 168.240 0.359 40 0 ACABRO C[C@@H]1CCC[C@@]2(C1)[C@H]([NH3+])C(=O)N2C 256051965 344938516 /nfs/dbraw/zinc/93/85/16/344938516.db2.gz LHHOAJZZKBRLMR-NQMVMOMDSA-N 1 0 182.267 0.735 40 0 ACABRO C1CC1[NH2+][C@@H]1CN2CC[C@H]1C2 256052114 344938524 /nfs/dbraw/zinc/93/85/24/344938524.db2.gz LYRWGXYLUUFJQI-IONNQARKSA-N 1 0 152.241 0.443 40 0 ACABRO CC1(C)CO[C@@H]([C@@H](O)C[NH3+])C1 256052346 344938534 /nfs/dbraw/zinc/93/85/34/344938534.db2.gz MYWXWOWJNFJFCE-NKWVEPMBSA-N 1 0 159.229 0.121 40 0 ACABRO CC1(C)CO[C@H]([C@H](O)C[NH3+])C1 256052348 344938588 /nfs/dbraw/zinc/93/85/88/344938588.db2.gz MYWXWOWJNFJFCE-RQJHMYQMSA-N 1 0 159.229 0.121 40 0 ACABRO CC1(C)CO[C@H]([C@@H](O)C[NH3+])C1 256052345 344938592 /nfs/dbraw/zinc/93/85/92/344938592.db2.gz MYWXWOWJNFJFCE-BQBZGAKWSA-N 1 0 159.229 0.121 40 0 ACABRO CCNC(=O)[C@@H]1CC2(CCC2)C[NH2+]1 256052189 344938606 /nfs/dbraw/zinc/93/86/06/344938606.db2.gz MHDRRXZXCQDWPL-QMMMGPOBSA-N 1 0 182.267 0.655 40 0 ACABRO CC1(C)C(=O)N([C@H]2CCC[NH2+]C2)C1=O 256051998 344938623 /nfs/dbraw/zinc/93/86/23/344938623.db2.gz LLLASMAVSZQRHD-ZETCQYMHSA-N 1 0 196.250 0.133 40 0 ACABRO C[C@@H]1CCC[C@]2(C1)[C@H]([NH3+])C(=O)N2C 256051964 344938638 /nfs/dbraw/zinc/93/86/38/344938638.db2.gz LHHOAJZZKBRLMR-MRTMQBJTSA-N 1 0 182.267 0.735 40 0 ACABRO CC1(C)C[C@]1(N)C[NH3+] 256051766 344938671 /nfs/dbraw/zinc/93/86/71/344938671.db2.gz KLDUQYWOYTVYSC-LURJTMIESA-N 1 0 114.192 0.073 40 0 ACABRO CC1(C)C[C@@]1(N)C[NH3+] 256051767 344938680 /nfs/dbraw/zinc/93/86/80/344938680.db2.gz KLDUQYWOYTVYSC-ZCFIWIBFSA-N 1 0 114.192 0.073 40 0 ACABRO CC(C)Oc1nn(C)cc1C[NH3+] 256052142 344938697 /nfs/dbraw/zinc/93/86/97/344938697.db2.gz MBDBSDUJWJLCCS-UHFFFAOYSA-N 1 0 169.228 0.666 40 0 ACABRO C[C@@H]1CCC[C@]2(C1)[C@@H]([NH3+])C(=O)N2C 256051966 344938712 /nfs/dbraw/zinc/93/87/12/344938712.db2.gz LHHOAJZZKBRLMR-WEDXCCLWSA-N 1 0 182.267 0.735 40 0 ACABRO CCNC(=O)[C@H]1CC2(CCC2)C[NH2+]1 256052188 344938748 /nfs/dbraw/zinc/93/87/48/344938748.db2.gz MHDRRXZXCQDWPL-MRVPVSSYSA-N 1 0 182.267 0.655 40 0 ACABRO CC1(C)CO[C@@H]([C@H](O)C[NH3+])C1 256052347 344938767 /nfs/dbraw/zinc/93/87/67/344938767.db2.gz MYWXWOWJNFJFCE-RNFRBKRXSA-N 1 0 159.229 0.121 40 0 ACABRO C1CC1[NH2+][C@H]1CN2CC[C@H]1C2 256052113 344938790 /nfs/dbraw/zinc/93/87/90/344938790.db2.gz LYRWGXYLUUFJQI-CBAPKCEASA-N 1 0 152.241 0.443 40 0 ACABRO C[C@@H]1CCC[C@@]2(C1)[C@@H]([NH3+])C(=O)N2C 256051963 344938820 /nfs/dbraw/zinc/93/88/20/344938820.db2.gz LHHOAJZZKBRLMR-KHQFGBGNSA-N 1 0 182.267 0.735 40 0 ACABRO CC1(C)CC[C@H]2C(=O)NCC[N@@H+]21 256052344 344938832 /nfs/dbraw/zinc/93/88/32/344938832.db2.gz MYWSYZROTSOGHX-ZETCQYMHSA-N 1 0 168.240 0.359 40 0 ACABRO CC1(C)C(=O)N([C@@H]2CCC[NH2+]C2)C1=O 256051997 344938834 /nfs/dbraw/zinc/93/88/34/344938834.db2.gz LLLASMAVSZQRHD-SSDOTTSWSA-N 1 0 196.250 0.133 40 0 ACABRO CC1(C)CC[C@@H]([C@H](O)C[NH3+])O1 256053288 344938985 /nfs/dbraw/zinc/93/89/85/344938985.db2.gz QWAVWAYVTWWUTI-RQJHMYQMSA-N 1 0 159.229 0.264 40 0 ACABRO CC1(C)CC[C@H]([C@H](O)C[NH3+])O1 256053287 344939015 /nfs/dbraw/zinc/93/90/15/344939015.db2.gz QWAVWAYVTWWUTI-RNFRBKRXSA-N 1 0 159.229 0.264 40 0 ACABRO CC[C@]1(C)C[C@]1(N)C[NH3+] 256053001 344939038 /nfs/dbraw/zinc/93/90/38/344939038.db2.gz PPFBATKBRZNGPO-RQJHMYQMSA-N 1 0 128.219 0.463 40 0 ACABRO Cc1cnn(C)c1C[NH2+]CCCCO 256052602 344939055 /nfs/dbraw/zinc/93/90/55/344939055.db2.gz NYRQVPZLBCNBRL-UHFFFAOYSA-N 1 0 197.282 0.591 40 0 ACABRO CCC1(CC)[C@@H]([NH3+])C(=O)N1C 256052670 344939059 /nfs/dbraw/zinc/93/90/59/344939059.db2.gz OGDBCJUAZCZONV-LURJTMIESA-N 1 0 156.229 0.345 40 0 ACABRO CC[C@]1(C)C[C@@]1(N)C[NH3+] 256053000 344939087 /nfs/dbraw/zinc/93/90/87/344939087.db2.gz PPFBATKBRZNGPO-RNFRBKRXSA-N 1 0 128.219 0.463 40 0 ACABRO CCC1(CC)[C@H]([NH3+])C(=O)N1C 256052671 344939121 /nfs/dbraw/zinc/93/91/21/344939121.db2.gz OGDBCJUAZCZONV-ZCFIWIBFSA-N 1 0 156.229 0.345 40 0 ACABRO CC1(C)CC[C@@H]([C@@H](O)C[NH3+])O1 256053285 344939126 /nfs/dbraw/zinc/93/91/26/344939126.db2.gz QWAVWAYVTWWUTI-BQBZGAKWSA-N 1 0 159.229 0.264 40 0 ACABRO CNC(=O)[C@@H]1CC2(CCC2)C[NH2+]1 256052805 344939143 /nfs/dbraw/zinc/93/91/43/344939143.db2.gz OTGHWWRYEPDLBZ-ZETCQYMHSA-N 1 0 168.240 0.265 40 0 ACABRO Cc1cnn(C)c1C[NH2+]CCN(C)C 256053132 344939195 /nfs/dbraw/zinc/93/91/95/344939195.db2.gz QDSMOZWUVZXWQD-UHFFFAOYSA-N 1 0 196.298 0.380 40 0 ACABRO CNC(=O)[C@H]1CC2(CCC2)C[NH2+]1 256052804 344939230 /nfs/dbraw/zinc/93/92/30/344939230.db2.gz OTGHWWRYEPDLBZ-SSDOTTSWSA-N 1 0 168.240 0.265 40 0 ACABRO CC1(C)CC[C@H]([C@@H](O)C[NH3+])O1 256053286 344939234 /nfs/dbraw/zinc/93/92/34/344939234.db2.gz QWAVWAYVTWWUTI-NKWVEPMBSA-N 1 0 159.229 0.264 40 0 ACABRO CCn1ncc(C[NH2+]CCO)c1F 256052716 344939240 /nfs/dbraw/zinc/93/92/40/344939240.db2.gz OJOHYKGQJPUAKT-UHFFFAOYSA-N 1 0 187.218 0.124 40 0 ACABRO CC[C@@]1(C)C[C@]1(N)C[NH3+] 256052998 344939304 /nfs/dbraw/zinc/93/93/04/344939304.db2.gz PPFBATKBRZNGPO-BQBZGAKWSA-N 1 0 128.219 0.463 40 0 ACABRO CN1C(=O)[C@H]([NH3+])C12CCCC2 256054037 344939370 /nfs/dbraw/zinc/93/93/70/344939370.db2.gz USFBBYAMONKKSS-LURJTMIESA-N 1 0 154.213 0.099 40 0 ACABRO O=C(NC1CC1)[C@H]1CC2(CCC2)C[NH2+]1 256053482 344939391 /nfs/dbraw/zinc/93/93/91/344939391.db2.gz RPOHGACNNPTPSZ-SECBINFHSA-N 1 0 194.278 0.797 40 0 ACABRO CC(C)N1C(=O)[C@H]([NH3+])C12CCOCC2 256053806 344939399 /nfs/dbraw/zinc/93/93/99/344939399.db2.gz SXQBYAUWTWKSLO-QMMMGPOBSA-N 1 0 198.266 0.114 40 0 ACABRO O=C(NC1CC1)[C@@H]1CC2(CCC2)C[NH2+]1 256053483 344939433 /nfs/dbraw/zinc/93/94/33/344939433.db2.gz RPOHGACNNPTPSZ-VIFPVBQESA-N 1 0 194.278 0.797 40 0 ACABRO CC[C@H](C)n1nccc1C[NH2+]CCO 256054142 344939512 /nfs/dbraw/zinc/93/95/12/344939512.db2.gz VBUAXBYDHBHIRN-VIFPVBQESA-N 1 0 197.282 0.936 40 0 ACABRO CC(C)N1C(=O)[C@@H]([NH3+])C12CCOCC2 256053805 344939684 /nfs/dbraw/zinc/93/96/84/344939684.db2.gz SXQBYAUWTWKSLO-MRVPVSSYSA-N 1 0 198.266 0.114 40 0 ACABRO C[C@H]1CCC(=O)N1C1CC[NH2+]CC1 256054105 344939706 /nfs/dbraw/zinc/93/97/06/344939706.db2.gz UYIYXNXPYJYHSF-QMMMGPOBSA-N 1 0 182.267 0.749 40 0 ACABRO CN1C(=O)[C@@H]([NH3+])C12CCCC2 256054038 344939730 /nfs/dbraw/zinc/93/97/30/344939730.db2.gz USFBBYAMONKKSS-ZCFIWIBFSA-N 1 0 154.213 0.099 40 0 ACABRO CCCOc1cc(C[NH3+])nn1C 256053470 344939746 /nfs/dbraw/zinc/93/97/46/344939746.db2.gz RONHWOVUUPUQEO-UHFFFAOYSA-N 1 0 169.228 0.668 40 0 ACABRO C[C@@H]1CCC(=O)N1C1CC[NH2+]CC1 256054104 344939760 /nfs/dbraw/zinc/93/97/60/344939760.db2.gz UYIYXNXPYJYHSF-MRVPVSSYSA-N 1 0 182.267 0.749 40 0 ACABRO CCOc1nn(C)cc1C[NH3+] 256054540 344939904 /nfs/dbraw/zinc/93/99/04/344939904.db2.gz WSUXJAZJVTTXKU-UHFFFAOYSA-N 1 0 155.201 0.278 40 0 ACABRO CC1(C)C[C@]12COCC[NH2+]2 256054884 344939906 /nfs/dbraw/zinc/93/99/06/344939906.db2.gz YDZIZSRXHVJUGY-QMMMGPOBSA-N 1 0 141.214 0.775 40 0 ACABRO O=C(NC1CC1)[C@@H]1CC2(CC2)C[NH2+]1 256054436 344939923 /nfs/dbraw/zinc/93/99/23/344939923.db2.gz WGLOTLROYXMUMR-QMMMGPOBSA-N 1 0 180.251 0.407 40 0 ACABRO C[C@@H]1CCC(=O)N1[C@@H]1CCC[NH2+]C1 256054679 344939944 /nfs/dbraw/zinc/93/99/44/344939944.db2.gz XIEHMKKRXBQGCP-RKDXNWHRSA-N 1 0 182.267 0.749 40 0 ACABRO CCCOc1nn(C)cc1C[NH3+] 256054530 344939949 /nfs/dbraw/zinc/93/99/49/344939949.db2.gz WSCODLLYWHTGAM-UHFFFAOYSA-N 1 0 169.228 0.668 40 0 ACABRO CN1C(=O)[C@@H]([NH3+])C12CCCCC2 256054707 344939972 /nfs/dbraw/zinc/93/99/72/344939972.db2.gz XLBKHNVNCUSSIO-SSDOTTSWSA-N 1 0 168.240 0.489 40 0 ACABRO CCC[NH2+][C@H]1CN2CC[C@H]1C2 256054375 344939984 /nfs/dbraw/zinc/93/99/84/344939984.db2.gz WAODFGMDLKJZNX-IUCAKERBSA-N 1 0 154.257 0.690 40 0 ACABRO O=C(NC1CC1)[C@H]1CC2(CC2)C[NH2+]1 256054435 344940009 /nfs/dbraw/zinc/94/00/09/344940009.db2.gz WGLOTLROYXMUMR-MRVPVSSYSA-N 1 0 180.251 0.407 40 0 ACABRO CC1(C)CCO[C@@H]1[C@H](O)C[NH3+] 256054474 344940031 /nfs/dbraw/zinc/94/00/31/344940031.db2.gz WLHVIQBLMADJPV-RNFRBKRXSA-N 1 0 159.229 0.121 40 0 ACABRO CC1(C)CCO[C@H]1[C@H](O)C[NH3+] 256054475 344940034 /nfs/dbraw/zinc/94/00/34/344940034.db2.gz WLHVIQBLMADJPV-RQJHMYQMSA-N 1 0 159.229 0.121 40 0 ACABRO C[C@H]1CCC(=O)N1[C@H]1CCC[NH2+]C1 256054678 344940093 /nfs/dbraw/zinc/94/00/93/344940093.db2.gz XIEHMKKRXBQGCP-IUCAKERBSA-N 1 0 182.267 0.749 40 0 ACABRO CN(C)C(=O)[C@@H]1CC2(CCC2)C[NH2+]1 256054803 344940108 /nfs/dbraw/zinc/94/01/08/344940108.db2.gz XWAQMFRTMZBWBX-QMMMGPOBSA-N 1 0 182.267 0.607 40 0 ACABRO CC1(C)C[C@@]12COCC[NH2+]2 256054883 344940141 /nfs/dbraw/zinc/94/01/41/344940141.db2.gz YDZIZSRXHVJUGY-MRVPVSSYSA-N 1 0 141.214 0.775 40 0 ACABRO C[C@H]1CCC(=O)N1[C@@H]1CCC[NH2+]C1 256054677 344940169 /nfs/dbraw/zinc/94/01/69/344940169.db2.gz XIEHMKKRXBQGCP-DTWKUNHWSA-N 1 0 182.267 0.749 40 0 ACABRO CC1(C)CCO[C@H]1[C@@H](O)C[NH3+] 256054472 344940173 /nfs/dbraw/zinc/94/01/73/344940173.db2.gz WLHVIQBLMADJPV-BQBZGAKWSA-N 1 0 159.229 0.121 40 0 ACABRO CCC[NH2+][C@@H]1CN2CC[C@H]1C2 256054374 344940233 /nfs/dbraw/zinc/94/02/33/344940233.db2.gz WAODFGMDLKJZNX-DTWKUNHWSA-N 1 0 154.257 0.690 40 0 ACABRO C[C@@H]1CCC(=O)N1[C@H]1CCC[NH2+]C1 256054676 344940244 /nfs/dbraw/zinc/94/02/44/344940244.db2.gz XIEHMKKRXBQGCP-BDAKNGLRSA-N 1 0 182.267 0.749 40 0 ACABRO C[N@@H+]1CC[C@]2(C)NC(=O)CC[C@H]12 257323794 344941399 /nfs/dbraw/zinc/94/13/99/344941399.db2.gz WLVLMWOBAZGHAX-CBAPKCEASA-N 1 0 168.240 0.359 40 0 ACABRO Cc1cc(N)cc([C@H]2C[NH2+]CCO2)n1 257203764 344941498 /nfs/dbraw/zinc/94/14/98/344941498.db2.gz AROAWZSCYLNBLQ-SNVBAGLBSA-N 1 0 193.250 0.633 40 0 ACABRO c1[nH]nc2c1CC[C@@H]1C[NH2+]C[C@H]21 257228049 344941567 /nfs/dbraw/zinc/94/15/67/344941567.db2.gz FSCBFEFTBALJCJ-SVRRBLITSA-N 1 0 163.224 0.659 40 0 ACABRO Cc1cc(N)cc([C@@H]2C[NH2+]CCO2)n1 257203763 344941592 /nfs/dbraw/zinc/94/15/92/344941592.db2.gz AROAWZSCYLNBLQ-JTQLQIEISA-N 1 0 193.250 0.633 40 0 ACABRO c1[nH]nc2c1CC[C@@H]1C[NH2+]C[C@@H]21 257228047 344941609 /nfs/dbraw/zinc/94/16/09/344941609.db2.gz FSCBFEFTBALJCJ-HTRCEHHLSA-N 1 0 163.224 0.659 40 0 ACABRO CNC(=O)c1cn[nH]c1[C@@H]1CCC[NH2+]1 257267904 344941612 /nfs/dbraw/zinc/94/16/12/344941612.db2.gz MJJMHLSKGSOMDJ-ZETCQYMHSA-N 1 0 194.238 0.194 40 0 ACABRO O=S1(=O)CCCC[C@]12CC[NH2+]C2 257832419 344942513 /nfs/dbraw/zinc/94/25/13/344942513.db2.gz JSLHIWQELPVJSX-MRVPVSSYSA-N 1 0 189.280 0.317 40 0 ACABRO CN1C[C@]2(CCCC[NH2+]2)CC1=O 258581746 344944761 /nfs/dbraw/zinc/94/47/61/344944761.db2.gz SMEDQQBBVYKYKS-VIFPVBQESA-N 1 0 168.240 0.361 40 0 ACABRO C[C@H]([NH3+])C1=C[C@H]2NC=CN2C=C1 258830902 344945582 /nfs/dbraw/zinc/94/55/82/344945582.db2.gz JAUWGSCUJMWJDS-CBAPKCEASA-N 1 0 163.224 0.490 40 0 ACABRO C[C@H]([NH3+])c1cnc2n[nH]cc2c1 258837452 344945727 /nfs/dbraw/zinc/94/57/27/344945727.db2.gz RWDXASDAAKGZMF-YFKPBYRVSA-N 1 0 162.196 0.978 40 0 ACABRO C[C@H]([NH3+])C1=C[C@@H]2NC=CN2C=C1 258830908 344945789 /nfs/dbraw/zinc/94/57/89/344945789.db2.gz JAUWGSCUJMWJDS-IONNQARKSA-N 1 0 163.224 0.490 40 0 ACABRO CCOC(=O)C[C@@]1(O)CCC[NH2+]C1 259754001 344950417 /nfs/dbraw/zinc/95/04/17/344950417.db2.gz ZNRZGRXGXFROSG-VIFPVBQESA-N 1 0 187.239 0.054 40 0 ACABRO CCOC(=O)C[C@]1(O)CCC[NH2+]C1 259753997 344950555 /nfs/dbraw/zinc/95/05/55/344950555.db2.gz ZNRZGRXGXFROSG-SECBINFHSA-N 1 0 187.239 0.054 40 0 ACABRO O[C@@H]1CCCO[C@@H]1C1CC[NH2+]CC1 306120430 345035248 /nfs/dbraw/zinc/03/52/48/345035248.db2.gz MNCMWTZVSKXVBW-NXEZZACHSA-N 1 0 185.267 0.526 40 0 ACABRO O[C@H]1CCCO[C@@H]1C1CC[NH2+]CC1 306120432 345035270 /nfs/dbraw/zinc/03/52/70/345035270.db2.gz MNCMWTZVSKXVBW-VHSXEESVSA-N 1 0 185.267 0.526 40 0 ACABRO O[C@H]1CCCO[C@H]1C1CC[NH2+]CC1 306120431 345035281 /nfs/dbraw/zinc/03/52/81/345035281.db2.gz MNCMWTZVSKXVBW-UWVGGRQHSA-N 1 0 185.267 0.526 40 0 ACABRO O[C@@H]1CCCO[C@H]1C1CC[NH2+]CC1 306120433 345035296 /nfs/dbraw/zinc/03/52/96/345035296.db2.gz MNCMWTZVSKXVBW-ZJUUUORDSA-N 1 0 185.267 0.526 40 0 ACABRO CCn1cc([C@H](C)[NH2+]C)nn1 306273445 345160765 /nfs/dbraw/zinc/16/07/65/345160765.db2.gz ZNYBPMVXGGLMFQ-LURJTMIESA-N 1 0 154.217 0.578 40 0 ACABRO CCn1cc([C@@H](C)[NH2+]C)nn1 306273446 345160864 /nfs/dbraw/zinc/16/08/64/345160864.db2.gz ZNYBPMVXGGLMFQ-ZCFIWIBFSA-N 1 0 154.217 0.578 40 0 ACABRO C[C@H](CO)[NH2+]C1CSC1 306294458 345176036 /nfs/dbraw/zinc/17/60/36/345176036.db2.gz VZQZVMNANWXKAG-RXMQYKEDSA-N 1 0 147.243 0.072 40 0 ACABRO COC(=O)[C@H]1C[C@H](C)[NH2+][C@H](C)C1 306312404 345191183 /nfs/dbraw/zinc/19/11/83/345191183.db2.gz SCSANXWNALCTOF-RNLVFQAGSA-N 1 0 171.240 0.936 40 0 in-vitro ACABRO COC12CC([NH3+])(C1)C2 306324242 345201798 /nfs/dbraw/zinc/20/17/98/345201798.db2.gz GFDQQBBUZRWEIT-UHFFFAOYSA-N 1 0 113.160 0.267 40 0 ACABRO CN(CC1(F)CC1)C1C[NH2+]C1 306347488 345221456 /nfs/dbraw/zinc/22/14/56/345221456.db2.gz QXCMLAMBNJXICI-UHFFFAOYSA-N 1 0 158.220 0.392 40 0 ACABRO C[NH+](C)[C@H]1C[C@@H](CO)C1 306426656 345283996 /nfs/dbraw/zinc/28/39/96/345283996.db2.gz AUUKYXJUVPYSCS-KNVOCYPGSA-N 1 0 129.203 0.319 40 0 ACABRO [NH3+]CCn1cc(-c2ccncc2)cn1 306442177 345302507 /nfs/dbraw/zinc/30/25/07/345302507.db2.gz WPELLYBAVXYFEL-UHFFFAOYSA-N 1 0 188.234 0.904 40 0 ACABRO C[C@@H](CO)[NH2+]C1CSC1 306486016 345355527 /nfs/dbraw/zinc/35/55/27/345355527.db2.gz VZQZVMNANWXKAG-YFKPBYRVSA-N 1 0 147.243 0.072 40 0 ACABRO CCOCC[NH2+]C1CSC1 306563651 345439664 /nfs/dbraw/zinc/43/96/64/345439664.db2.gz VVJTYCGTNLTEBY-UHFFFAOYSA-N 1 0 161.270 0.728 40 0 ACABRO Cc1c[nH+]c(CO)cc1N 306608114 345482160 /nfs/dbraw/zinc/48/21/60/345482160.db2.gz VNEYUWQILBWTDK-UHFFFAOYSA-N 1 0 138.170 0.465 40 0 ACABRO C[C@]1(F)C[C@@H]([NH3+])C1 306703280 345557375 /nfs/dbraw/zinc/55/73/75/345557375.db2.gz AOYYTLOIJHHVQS-SYDPRGILSA-N 1 0 103.140 0.836 40 0 ACABRO Cn1ccc([C@@H]2C[C@@H]2C[NH3+])n1 306722163 345573176 /nfs/dbraw/zinc/57/31/76/345573176.db2.gz INULXODESPLMQU-RNFRBKRXSA-N 1 0 151.213 0.482 40 0 ACABRO Cn1ccc([C@@H]2C[C@H]2C[NH3+])n1 306722162 345573269 /nfs/dbraw/zinc/57/32/69/345573269.db2.gz INULXODESPLMQU-NKWVEPMBSA-N 1 0 151.213 0.482 40 0 ACABRO Cn1ccc([C@H]2C[C@@H]2C[NH3+])n1 306722164 345573370 /nfs/dbraw/zinc/57/33/70/345573370.db2.gz INULXODESPLMQU-RQJHMYQMSA-N 1 0 151.213 0.482 40 0 ACABRO Cn1ccc([C@H]2C[C@H]2C[NH3+])n1 306722161 345573451 /nfs/dbraw/zinc/57/34/51/345573451.db2.gz INULXODESPLMQU-BQBZGAKWSA-N 1 0 151.213 0.482 40 0 ACABRO C[S@](=O)CC[NH2+]C1CSC1 306821628 345636479 /nfs/dbraw/zinc/63/64/79/345636479.db2.gz KYYVNDCHZHOGRF-JTQLQIEISA-N 1 0 179.310 0.070 40 0 ACABRO C[S@@](=O)CC[NH2+]C1CSC1 306821629 345636310 /nfs/dbraw/zinc/63/63/10/345636310.db2.gz KYYVNDCHZHOGRF-SNVBAGLBSA-N 1 0 179.310 0.070 40 0 ACABRO CN1CC[NH+](C[C@@H]2CCCCO2)CC1 306824884 345639494 /nfs/dbraw/zinc/63/94/94/345639494.db2.gz VIZBTUCZSONBFW-NSHDSACASA-N 1 0 198.310 0.803 40 0 ACABRO CN1CC[NH+](C[C@H]2CCCCO2)CC1 306824883 345639564 /nfs/dbraw/zinc/63/95/64/345639564.db2.gz VIZBTUCZSONBFW-LLVKDONJSA-N 1 0 198.310 0.803 40 0 ACABRO Cn1ccc([C@@H]2C[C@@H]2[NH3+])n1 306827602 345641789 /nfs/dbraw/zinc/64/17/89/345641789.db2.gz HIKRLKKALOIMGD-RITPCOANSA-N 1 0 137.186 0.235 40 0 ACABRO Cn1ccc([C@@H]2C[C@H]2[NH3+])n1 306827601 345641904 /nfs/dbraw/zinc/64/19/04/345641904.db2.gz HIKRLKKALOIMGD-PHDIDXHHSA-N 1 0 137.186 0.235 40 0 ACABRO Cn1ccc([C@H]2C[C@@H]2[NH3+])n1 306827603 345641939 /nfs/dbraw/zinc/64/19/39/345641939.db2.gz HIKRLKKALOIMGD-WDSKDSINSA-N 1 0 137.186 0.235 40 0 ACABRO Cn1ccc([C@H]2C[C@H]2[NH3+])n1 306827600 345641995 /nfs/dbraw/zinc/64/19/95/345641995.db2.gz HIKRLKKALOIMGD-NTSWFWBYSA-N 1 0 137.186 0.235 40 0 ACABRO C[C@H](O)C[NH2+]C1CSC1 306887993 345684822 /nfs/dbraw/zinc/68/48/22/345684822.db2.gz VITMYXWOTRRJMR-YFKPBYRVSA-N 1 0 147.243 0.072 40 0 ACABRO C[C@@H](O)C[NH2+]C1CSC1 306887992 345684826 /nfs/dbraw/zinc/68/48/26/345684826.db2.gz VITMYXWOTRRJMR-RXMQYKEDSA-N 1 0 147.243 0.072 40 0 ACABRO Cc1noc([C@@H]2C[C@H](F)CN2)n1 306953467 345716734 /nfs/dbraw/zinc/71/67/34/345716734.db2.gz MPCPLUYCUPHVMZ-WDSKDSINSA-N 1 0 171.175 0.751 40 0 ACABRO [NH3+]CC(=O)C1CC(F)(F)C1 307107396 345813610 /nfs/dbraw/zinc/81/36/10/345813610.db2.gz FPEUFPOKVTUWEF-UHFFFAOYSA-N 1 0 149.140 0.560 40 0 ACABRO [NH3+][C@@H]1[C@H]2CC(F)(F)C[C@H]21 307267670 345936149 /nfs/dbraw/zinc/93/61/49/345936149.db2.gz DWARKUKQBSIXRI-SCDXWVJYSA-N 1 0 133.141 0.989 40 0 ACABRO CC1(C)CC(NC(=O)C2([NH3+])CC2)C1 307305660 345959311 /nfs/dbraw/zinc/95/93/11/345959311.db2.gz COTVHBWIQHXDKN-UHFFFAOYSA-N 1 0 182.267 0.783 40 0 ACABRO C[C@H](C(N)=O)N1CCC=C(F)C1 307308305 345961185 /nfs/dbraw/zinc/96/11/85/345961185.db2.gz AAAQHBWKQNRSJZ-ZCFIWIBFSA-N 1 0 172.203 0.419 40 0 ACABRO C[C@]12C[NH2+][C@H](CO1)C2 307364911 345996913 /nfs/dbraw/zinc/99/69/13/345996913.db2.gz KTOFHEUDKAGWSE-WDSKDSINSA-N 1 0 113.160 0.137 40 0 ACABRO FC(F)[C@H]1[C@H]2C[NH2+]C[C@H]21 307472265 346061102 /nfs/dbraw/zinc/06/11/02/346061102.db2.gz TWOADOJJSNEDES-ZXFHETKHSA-N 1 0 133.141 0.717 40 0 ACABRO C[C@H](O)CC[NH2+]C1CSC1 307494466 346074264 /nfs/dbraw/zinc/07/42/64/346074264.db2.gz HVIQAJUYABBFKU-LURJTMIESA-N 1 0 161.270 0.462 40 0 ACABRO C[C@@H]1CC[C@@]12C[NH2+]CCO2 307552812 346108226 /nfs/dbraw/zinc/10/82/26/346108226.db2.gz DGAVQGREXXTVNM-HTQZYQBOSA-N 1 0 141.214 0.775 40 0 ACABRO C[C@H]1CC[C@]12C[NH2+]CCO2 307552817 346108247 /nfs/dbraw/zinc/10/82/47/346108247.db2.gz DGAVQGREXXTVNM-YUMQZZPRSA-N 1 0 141.214 0.775 40 0 ACABRO C[C@H]1CC[C@@]12C[NH2+]CCO2 307552814 346108350 /nfs/dbraw/zinc/10/83/50/346108350.db2.gz DGAVQGREXXTVNM-JGVFFNPUSA-N 1 0 141.214 0.775 40 0 ACABRO C[C@@H]1CC[C@]12C[NH2+]CCO2 307552816 346108589 /nfs/dbraw/zinc/10/85/89/346108589.db2.gz DGAVQGREXXTVNM-SFYZADRCSA-N 1 0 141.214 0.775 40 0 ACABRO NC(=O)[C@H]1C[C@@H]1C1CC[NH2+]CC1 307665132 346171707 /nfs/dbraw/zinc/17/17/07/346171707.db2.gz AMKIVPMPOIOXOM-SFYZADRCSA-N 1 0 168.240 0.107 40 0 ACABRO NC(=O)[C@H]1C[C@H]1C1CC[NH2+]CC1 307665135 346171715 /nfs/dbraw/zinc/17/17/15/346171715.db2.gz AMKIVPMPOIOXOM-YUMQZZPRSA-N 1 0 168.240 0.107 40 0 ACABRO NC(=O)[C@@H]1C[C@@H]1C1CC[NH2+]CC1 307665129 346171930 /nfs/dbraw/zinc/17/19/30/346171930.db2.gz AMKIVPMPOIOXOM-HTQZYQBOSA-N 1 0 168.240 0.107 40 0 ACABRO C[C@H]1CCC[N@@H+]([C@H]2CCCNC2=O)C1 334473882 346348542 /nfs/dbraw/zinc/34/85/42/346348542.db2.gz LTLMJQSAFAFDAE-UWVGGRQHSA-N 1 0 196.294 0.997 40 0 ACABRO C[C@H]1CCC[N@@H+]([C@@H]2CCCNC2=O)C1 334473886 346349923 /nfs/dbraw/zinc/34/99/23/346349923.db2.gz LTLMJQSAFAFDAE-VHSXEESVSA-N 1 0 196.294 0.997 40 0 ACABRO CC1CC[NH+]([C@@H]2CCCNC2=O)CC1 336554238 346473227 /nfs/dbraw/zinc/47/32/27/346473227.db2.gz JQPLFOUYNGAGAB-SNVBAGLBSA-N 1 0 196.294 0.997 40 0 ACABRO CC1CC[NH+]([C@H]2CCCNC2=O)CC1 336554237 346473399 /nfs/dbraw/zinc/47/33/99/346473399.db2.gz JQPLFOUYNGAGAB-JTQLQIEISA-N 1 0 196.294 0.997 40 0 ACABRO CCOC(=O)Cc1cc(N)c(C)c[nH+]1 396143985 346588380 /nfs/dbraw/zinc/58/83/80/346588380.db2.gz XYTOUMHBRAPAAQ-UHFFFAOYSA-N 1 0 194.234 0.908 40 0 ACABRO CC1(C)[C@H]([NH3+])C[C@@]1(C)O 404845035 346652871 /nfs/dbraw/zinc/65/28/71/346652871.db2.gz PVHDDOZUEQJZPH-IYSWYEEDSA-N 1 0 129.203 0.495 40 0 ACABRO CC1(C)[C@H]([NH3+])C[C@]1(C)O 404845039 346652889 /nfs/dbraw/zinc/65/28/89/346652889.db2.gz PVHDDOZUEQJZPH-VDTYLAMSSA-N 1 0 129.203 0.495 40 0 ACABRO CC1(C)[C@@H]([NH3+])C[C@]1(C)O 404845029 346652941 /nfs/dbraw/zinc/65/29/41/346652941.db2.gz PVHDDOZUEQJZPH-FSPLSTOPSA-N 1 0 129.203 0.495 40 0 ACABRO CC1(C)[C@@H]([NH3+])C[C@@]1(C)O 404845025 346652950 /nfs/dbraw/zinc/65/29/50/346652950.db2.gz PVHDDOZUEQJZPH-CAHLUQPWSA-N 1 0 129.203 0.495 40 0 ACABRO [NH3+]Cc1cncc(N2CCCC2=O)c1 409421773 346678277 /nfs/dbraw/zinc/67/82/77/346678277.db2.gz HTOMBEJNNXEDDO-UHFFFAOYSA-N 1 0 191.234 0.667 40 0 ACABRO OC[C@@H]1C[NH2+]C[C@H]1c1cccnc1 409421933 346678723 /nfs/dbraw/zinc/67/87/23/346678723.db2.gz ACQIJJZLNBZSAY-UWVGGRQHSA-N 1 0 178.235 0.377 40 0 ACABRO OC[C@@H]1C[NH2+]C[C@@H]1c1cccnc1 409421934 346678888 /nfs/dbraw/zinc/67/88/88/346678888.db2.gz ACQIJJZLNBZSAY-VHSXEESVSA-N 1 0 178.235 0.377 40 0 ACABRO OC[C@H]1C[NH2+]C[C@H]1c1cccnc1 409421935 346678993 /nfs/dbraw/zinc/67/89/93/346678993.db2.gz ACQIJJZLNBZSAY-ZJUUUORDSA-N 1 0 178.235 0.377 40 0 ACABRO OC[C@H]1C[NH2+]C[C@@H]1c1cccnc1 409421932 346679028 /nfs/dbraw/zinc/67/90/28/346679028.db2.gz ACQIJJZLNBZSAY-NXEZZACHSA-N 1 0 178.235 0.377 40 0 ACABRO OC[C@@H]1C[NH2+]CC12CCCC2 409422478 346679359 /nfs/dbraw/zinc/67/93/59/346679359.db2.gz GOBIUNQSSLVWKT-QMMMGPOBSA-N 1 0 155.241 0.759 40 0 ACABRO OC[C@H]1C[NH2+]CC12CCCC2 409422477 346679416 /nfs/dbraw/zinc/67/94/16/346679416.db2.gz GOBIUNQSSLVWKT-MRVPVSSYSA-N 1 0 155.241 0.759 40 0 ACABRO Cc1ccc([C@H]2C[NH2+]C[C@H]2CO)o1 409423144 346679767 /nfs/dbraw/zinc/67/97/67/346679767.db2.gz PACIQNCZJXVMTK-IUCAKERBSA-N 1 0 181.235 0.883 40 0 ACABRO Cc1ccc([C@@H]2C[NH2+]C[C@@H]2CO)o1 409423146 346679788 /nfs/dbraw/zinc/67/97/88/346679788.db2.gz PACIQNCZJXVMTK-RKDXNWHRSA-N 1 0 181.235 0.883 40 0 ACABRO Cc1ccc([C@H]2C[NH2+]C[C@@H]2CO)o1 409423141 346679847 /nfs/dbraw/zinc/67/98/47/346679847.db2.gz PACIQNCZJXVMTK-BDAKNGLRSA-N 1 0 181.235 0.883 40 0 ACABRO OC[C@H]1C[NH2+]C[C@@H]1c1ccncc1 409424261 346681822 /nfs/dbraw/zinc/68/18/22/346681822.db2.gz XUIHMKCQNODABT-NXEZZACHSA-N 1 0 178.235 0.377 40 0 ACABRO OC[C@H]1C[NH2+]C[C@H]1c1ccncc1 409424273 346681930 /nfs/dbraw/zinc/68/19/30/346681930.db2.gz XUIHMKCQNODABT-ZJUUUORDSA-N 1 0 178.235 0.377 40 0 ACABRO OC[C@@H]1C[NH2+]C[C@H]1c1ccncc1 409424270 346681954 /nfs/dbraw/zinc/68/19/54/346681954.db2.gz XUIHMKCQNODABT-UWVGGRQHSA-N 1 0 178.235 0.377 40 0 ACABRO Cn1cccc1[C@@H]1C[NH2+]C[C@@H]1CO 409424284 346681997 /nfs/dbraw/zinc/68/19/97/346681997.db2.gz XWBFZZXPQGKHSW-RKDXNWHRSA-N 1 0 180.251 0.320 40 0 ACABRO Cn1cccc1[C@H]1C[NH2+]C[C@@H]1CO 409424274 346682018 /nfs/dbraw/zinc/68/20/18/346682018.db2.gz XWBFZZXPQGKHSW-BDAKNGLRSA-N 1 0 180.251 0.320 40 0 ACABRO OC[C@@H]1C[NH2+]C[C@@H]1c1ccncc1 409424272 346682091 /nfs/dbraw/zinc/68/20/91/346682091.db2.gz XUIHMKCQNODABT-VHSXEESVSA-N 1 0 178.235 0.377 40 0 ACABRO Cn1cccc1[C@H]1C[NH2+]C[C@H]1CO 409424282 346682113 /nfs/dbraw/zinc/68/21/13/346682113.db2.gz XWBFZZXPQGKHSW-IUCAKERBSA-N 1 0 180.251 0.320 40 0 ACABRO Cn1cccc1[C@@H]1C[NH2+]C[C@H]1CO 409424280 346682116 /nfs/dbraw/zinc/68/21/16/346682116.db2.gz XWBFZZXPQGKHSW-DTWKUNHWSA-N 1 0 180.251 0.320 40 0 ACABRO CCOC[C@@H]1C[NH2+]C[C@H]1C 409425704 346683289 /nfs/dbraw/zinc/68/32/89/346683289.db2.gz BCJITSNKJKCFIS-SFYZADRCSA-N 1 0 143.230 0.878 40 0 ACABRO CCOC[C@H]1C[NH2+]C[C@@H]1C 409425702 346683231 /nfs/dbraw/zinc/68/32/31/346683231.db2.gz BCJITSNKJKCFIS-JGVFFNPUSA-N 1 0 143.230 0.878 40 0 ACABRO CCOC[C@@H]1C[NH2+]C[C@@H]1C 409425705 346683297 /nfs/dbraw/zinc/68/32/97/346683297.db2.gz BCJITSNKJKCFIS-YUMQZZPRSA-N 1 0 143.230 0.878 40 0 ACABRO CCOC[C@H]1C[NH2+]C[C@H]1C 409425690 346683329 /nfs/dbraw/zinc/68/33/29/346683329.db2.gz BCJITSNKJKCFIS-HTQZYQBOSA-N 1 0 143.230 0.878 40 0 ACABRO [NH3+]Cc1cn(C2CCSCC2)nn1 409425774 346683378 /nfs/dbraw/zinc/68/33/78/346683378.db2.gz MVXWIXXBLVVDAC-UHFFFAOYSA-N 1 0 198.295 0.805 40 0 ACABRO CO[C@H]1CCO[C@@]2(CC[NH2+]C2)C1 409426637 346684618 /nfs/dbraw/zinc/68/46/18/346684618.db2.gz CSLHKJHODQRYOL-IUCAKERBSA-N 1 0 171.240 0.544 40 0 ACABRO CO[C@@H]1CCO[C@@]2(CC[NH2+]C2)C1 409426634 346684737 /nfs/dbraw/zinc/68/47/37/346684737.db2.gz CSLHKJHODQRYOL-BDAKNGLRSA-N 1 0 171.240 0.544 40 0 ACABRO CO[C@H]1CCO[C@]2(CC[NH2+]C2)C1 409426636 346684827 /nfs/dbraw/zinc/68/48/27/346684827.db2.gz CSLHKJHODQRYOL-DTWKUNHWSA-N 1 0 171.240 0.544 40 0 ACABRO CO[C@@H]1CCO[C@]2(CC[NH2+]C2)C1 409426638 346685236 /nfs/dbraw/zinc/68/52/36/346685236.db2.gz CSLHKJHODQRYOL-RKDXNWHRSA-N 1 0 171.240 0.544 40 0 ACABRO COC[C@H]1C[NH2+]CC1(C)C 409427079 346685732 /nfs/dbraw/zinc/68/57/32/346685732.db2.gz DQVUEDGTTKAYRL-SSDOTTSWSA-N 1 0 143.230 0.878 40 0 ACABRO COC[C@@H]1C[NH2+]CC1(C)C 409427081 346685753 /nfs/dbraw/zinc/68/57/53/346685753.db2.gz DQVUEDGTTKAYRL-ZETCQYMHSA-N 1 0 143.230 0.878 40 0 ACABRO O=C1CCC2(CC1)C[NH2+]C2 409430568 346691107 /nfs/dbraw/zinc/69/11/07/346691107.db2.gz HBZLNYWUQAFSLF-UHFFFAOYSA-N 1 0 139.198 0.719 40 0 ACABRO CO[C@@H]1CCO[C@]2(CCC[NH2+]C2)C1 409433388 346695651 /nfs/dbraw/zinc/69/56/51/346695651.db2.gz MSGJQILAIRNFDY-NXEZZACHSA-N 1 0 185.267 0.934 40 0 ACABRO CO[C@H]1CCO[C@]2(CCC[NH2+]C2)C1 409433392 346695828 /nfs/dbraw/zinc/69/58/28/346695828.db2.gz MSGJQILAIRNFDY-VHSXEESVSA-N 1 0 185.267 0.934 40 0 ACABRO CO[C@H]1CCO[C@@]2(CCC[NH2+]C2)C1 409433391 346695837 /nfs/dbraw/zinc/69/58/37/346695837.db2.gz MSGJQILAIRNFDY-UWVGGRQHSA-N 1 0 185.267 0.934 40 0 ACABRO CO[C@@H]1CCO[C@@]2(CCC[NH2+]C2)C1 409433393 346695976 /nfs/dbraw/zinc/69/59/76/346695976.db2.gz MSGJQILAIRNFDY-ZJUUUORDSA-N 1 0 185.267 0.934 40 0 ACABRO [NH3+]C[C@]12CCCC[N@H+]1CCC2 409433799 346696682 /nfs/dbraw/zinc/69/66/82/346696682.db2.gz TXSRTEWKMAEDHK-SECBINFHSA-N 1 0 154.257 0.964 40 0 ACABRO [NH3+]C[C@@]12CCCC[N@H+]1CCC2 409433800 346696865 /nfs/dbraw/zinc/69/68/65/346696865.db2.gz TXSRTEWKMAEDHK-VIFPVBQESA-N 1 0 154.257 0.964 40 0 ACABRO O[C@@H]1CCO[C@]2(CCC[NH2+]C2)C1 409435309 346697948 /nfs/dbraw/zinc/69/79/48/346697948.db2.gz UBZYDEJCBSJNIC-RKDXNWHRSA-N 1 0 171.240 0.280 40 0 ACABRO O[C@H]1CCO[C@]2(CCC[NH2+]C2)C1 409435307 346698306 /nfs/dbraw/zinc/69/83/06/346698306.db2.gz UBZYDEJCBSJNIC-DTWKUNHWSA-N 1 0 171.240 0.280 40 0 ACABRO O[C@@H]1CCO[C@@]2(CCC[NH2+]C2)C1 409435306 346698582 /nfs/dbraw/zinc/69/85/82/346698582.db2.gz UBZYDEJCBSJNIC-BDAKNGLRSA-N 1 0 171.240 0.280 40 0 ACABRO O[C@H]1CCO[C@@]2(CCC[NH2+]C2)C1 409435308 346698612 /nfs/dbraw/zinc/69/86/12/346698612.db2.gz UBZYDEJCBSJNIC-IUCAKERBSA-N 1 0 171.240 0.280 40 0 ACABRO [NH3+]CCn1ccc(-c2cnccn2)n1 409443382 346708925 /nfs/dbraw/zinc/70/89/25/346708925.db2.gz LZQWJSGQRYMPRL-UHFFFAOYSA-N 1 0 189.222 0.299 40 0 ACABRO [NH3+]CC12CCCC(CO)(C1)C2 575624014 346718317 /nfs/dbraw/zinc/71/83/17/346718317.db2.gz UPQOMFHNRYABQC-UHFFFAOYSA-N 1 0 155.241 0.888 40 0 ACABRO [NH3+]C12CCCC(CO)(C1)C2 575624009 346718352 /nfs/dbraw/zinc/71/83/52/346718352.db2.gz TYYZPTROOBWBID-UHFFFAOYSA-N 1 0 141.214 0.640 40 0 ACABRO [NH3+][C@H](Cc1ccccc1)C1(O)COC1 575624121 346718721 /nfs/dbraw/zinc/71/87/21/346718721.db2.gz INOSOYZQWITNOK-SNVBAGLBSA-N 1 0 193.246 0.318 40 0 ACABRO [NH3+][C@@H](Cc1ccccc1)C1(O)COC1 575624120 346718808 /nfs/dbraw/zinc/71/88/08/346718808.db2.gz INOSOYZQWITNOK-JTQLQIEISA-N 1 0 193.246 0.318 40 0 ACABRO C[Si]1(C)CC[C@](O)(C[NH3+])C1 584905847 346752228 /nfs/dbraw/zinc/75/22/28/346752228.db2.gz MCQBLONXFQXNFY-ZETCQYMHSA-N 1 0 159.305 0.788 40 0 ACABRO CC[C@@H](C)[C@@H]([NH3+])C1(O)COC1 584883991 346752236 /nfs/dbraw/zinc/75/22/36/346752236.db2.gz NHTNVXLLEJUAEZ-RNFRBKRXSA-N 1 0 159.229 0.121 40 0 ACABRO CC[C@@H](C)[C@H]([NH3+])C1(O)COC1 584883992 346752262 /nfs/dbraw/zinc/75/22/62/346752262.db2.gz NHTNVXLLEJUAEZ-RQJHMYQMSA-N 1 0 159.229 0.121 40 0 ACABRO CC[C@H](C)[C@@H]([NH3+])C1(O)COC1 584883990 346752290 /nfs/dbraw/zinc/75/22/90/346752290.db2.gz NHTNVXLLEJUAEZ-NKWVEPMBSA-N 1 0 159.229 0.121 40 0 ACABRO C[Si]1(C)CC[C@@](O)(C[NH3+])C1 584905846 346752407 /nfs/dbraw/zinc/75/24/07/346752407.db2.gz MCQBLONXFQXNFY-SSDOTTSWSA-N 1 0 159.305 0.788 40 0 ACABRO CCOC(=O)/C=C1\CC[NH2+]C[C@H]1F 584905897 346752818 /nfs/dbraw/zinc/75/28/18/346752818.db2.gz WXHCYTYDTLSRIT-WVXIBAHESA-N 1 0 187.214 0.807 40 0 ACABRO CN1CC[C@@H]([NH2+]C(C)(C)C)C1=O 585148635 346760659 /nfs/dbraw/zinc/76/06/59/346760659.db2.gz WUEOLGVEYNAGKI-SSDOTTSWSA-N 1 0 170.256 0.605 40 0 ACABRO CN1CC[C@H]([NH2+]C(C)(C)C)C1=O 585148636 346760695 /nfs/dbraw/zinc/76/06/95/346760695.db2.gz WUEOLGVEYNAGKI-ZETCQYMHSA-N 1 0 170.256 0.605 40 0 ACABRO C[NH2+][C@@H]1CCC[C@@H](n2ccnc2)[C@@H]1O 585263586 346760707 /nfs/dbraw/zinc/76/07/07/346760707.db2.gz SXLCDDHLYSQPPD-OPRDCNLKSA-N 1 0 195.266 0.557 40 0 ACABRO C[NH2+][C@@H]1CC[C@@H](n2ccnc2)[C@@H]1O 585263563 346760722 /nfs/dbraw/zinc/76/07/22/346760722.db2.gz PVHWXTOQEGPWHB-IWSPIJDZSA-N 1 0 181.239 0.167 40 0 ACABRO CC(=O)N1CC[C@H]2[NH2+]CCCC[C@@H]2C1 585263033 346760807 /nfs/dbraw/zinc/76/08/07/346760807.db2.gz WCDAVJQKXGNXGJ-GHMZBOCLSA-N 1 0 196.294 0.997 40 0 ACABRO C[C@@]12CC[NH2+][C@@H]1CC[C@@H](O)C2 585262881 346760815 /nfs/dbraw/zinc/76/08/15/346760815.db2.gz NWURIEGBRWXOEO-HLTSFMKQSA-N 1 0 155.241 0.899 40 0 ACABRO [NH3+]CCn1ccnc1-c1cnccn1 606440293 346983392 /nfs/dbraw/zinc/98/33/92/346983392.db2.gz HOVSWXYPMDAFMN-UHFFFAOYSA-N 1 0 189.222 0.299 40 0 ACABRO CC1(C)CO[C@H](C[N@@H+]2CC[C@H](O)C2)C1 639476682 347519730 /nfs/dbraw/zinc/51/97/30/347519730.db2.gz QPYOQEHVJMRXCP-UWVGGRQHSA-N 1 0 199.294 0.868 40 0 ACABRO CC1(C)CO[C@@H](C[N@@H+]2CC[C@H](O)C2)C1 639476683 347519873 /nfs/dbraw/zinc/51/98/73/347519873.db2.gz QPYOQEHVJMRXCP-VHSXEESVSA-N 1 0 199.294 0.868 40 0 ACABRO O=c1[n-]n(-c2ccc(F)cc2)n[o+]1 51138 351267752 /nfs/dbraw/zinc/26/77/52/351267752.db2.gz WPJXGWVHKCCEKG-UHFFFAOYSA-O 1 0 182.134 0.191 40 0 ACABRO C[C@@H]1CN(C2=[NH+]CCN2)C[C@@H](C)O1 152795 351270541 /nfs/dbraw/zinc/27/05/41/351270541.db2.gz SPHOJUFJKJJFIR-HTQZYQBOSA-N 1 0 183.255 0.055 40 0 ACABRO CCOc1cc(NN)[nH+]cn1 331899 351275291 /nfs/dbraw/zinc/27/52/91/351275291.db2.gz AXZCMINVOQSZJW-UHFFFAOYSA-N 1 0 154.173 0.161 40 0 ACABRO OCCC[N@@H+]1CCCC[C@H]1CO 1567717 351287709 /nfs/dbraw/zinc/28/77/09/351287709.db2.gz FLPJUMBTPPXEQD-VIFPVBQESA-N 1 0 173.256 0.216 40 0 ACABRO CC1(C)[C@H]2CC[NH2+][C@]1(C)NC(=O)C2 1585881 351289349 /nfs/dbraw/zinc/28/93/49/351289349.db2.gz VMOHGWBIUZXTJB-OIBJUYFYSA-N 1 0 182.267 0.858 40 0 ACABRO CC[C@@H](C)[N@H+](C)CCO 1677411 351293202 /nfs/dbraw/zinc/29/32/02/351293202.db2.gz WGZSNQQEBQLUIN-SSDOTTSWSA-N 1 0 131.219 0.709 40 0 ACABRO CC[C@@H](C)N1CC(=O)[O+]=N1 1687621 351293796 /nfs/dbraw/zinc/29/37/96/351293796.db2.gz SHJLCCKPLRBXKH-RXMQYKEDSA-O 1 0 143.166 0.639 40 0 ACABRO CC[C@@H](C)C[C@H]([NH3+])O 1716673 351296742 /nfs/dbraw/zinc/29/67/42/351296742.db2.gz UKDUMSWGZZRCNQ-PHDIDXHHSA-N 1 0 117.192 0.700 40 0 ACABRO CC[C@@H](C)[NH2+]C[C@@H](C)O 1716812 351297591 /nfs/dbraw/zinc/29/75/91/351297591.db2.gz XTYWGSDRLPZAQF-RNFRBKRXSA-N 1 0 131.219 0.755 40 0 ACABRO c1ccc(NC2=[NH+]CCN2)nc1 1719683 351297706 /nfs/dbraw/zinc/29/77/06/351297706.db2.gz KQVZRQLMSQZRDL-UHFFFAOYSA-N 1 0 162.196 0.453 40 0 ACABRO CC[C@@H](C)[NH2+]C[C@H](C)O 1716814 351297727 /nfs/dbraw/zinc/29/77/27/351297727.db2.gz XTYWGSDRLPZAQF-RQJHMYQMSA-N 1 0 131.219 0.755 40 0 ACABRO OC1C[NH+](C2CCCCC2)C1 1754581 351298828 /nfs/dbraw/zinc/29/88/28/351298828.db2.gz GPNSPIGRLLHVCN-UHFFFAOYSA-N 1 0 155.241 0.996 40 0 ACABRO C[C@@H]1CC[C@]2(C)O[C@H]1O[C@H]2C[NH3+] 1733751 351298883 /nfs/dbraw/zinc/29/88/83/351298883.db2.gz XRDWVBBKCJMFQU-XAVMHZPKSA-N 1 0 171.240 0.875 40 0 ACABRO C[C@@H]1C[NH2+]C(C)(C)O1 2042581 351303281 /nfs/dbraw/zinc/30/32/81/351303281.db2.gz XMPCGZCCOXWBKR-RXMQYKEDSA-N 1 0 115.176 0.731 40 0 ACABRO OC[NH+]1CCCCC1 2047806 351303383 /nfs/dbraw/zinc/30/33/83/351303383.db2.gz RJUAEBLXGFKZMS-UHFFFAOYSA-N 1 0 115.176 0.422 40 0 ACABRO CC(C)C[C@H](CO)[NH+](C)C 2045316 351303410 /nfs/dbraw/zinc/30/34/10/351303410.db2.gz DNKMBSFLEZYAAD-MRVPVSSYSA-N 1 0 145.246 0.955 40 0 ACABRO C[C@@H]1C[C@@H](C)CN(C(N)=[NH2+])C1 2330810 351305227 /nfs/dbraw/zinc/30/52/27/351305227.db2.gz SIMZYHKFUYGMAA-RNFRBKRXSA-N 1 0 155.245 0.858 40 0 ACABRO c1cnc2scn[n+]2c1 3074643 351315621 /nfs/dbraw/zinc/31/56/21/351315621.db2.gz WBQUXEPARFFGBD-UHFFFAOYSA-N 1 0 138.175 0.277 40 0 ACABRO C[C@@H]1N(O)[N+](=O)C1(C)C 3141000 351316773 /nfs/dbraw/zinc/31/67/73/351316773.db2.gz NNFXLVRVLTWVKK-BYPYZUCNSA-N 1 0 130.147 0.640 40 0 ACABRO CC(C)C(=O)NCCC[NH+](C)C 3182235 351317222 /nfs/dbraw/zinc/31/72/22/351317222.db2.gz JYFHVIOYDGHFJZ-UHFFFAOYSA-N 1 0 172.272 0.710 40 0 ACABRO C[C@@H]1C[C@H](O)CC(C)(C)[NH2+]1 4299074 351327638 /nfs/dbraw/zinc/32/76/38/351327638.db2.gz ONDFBGMLXISNCV-RQJHMYQMSA-N 1 0 143.230 0.898 40 0 ACABRO C[C@@H]1C[C@H](O)C[N@H+](C)[C@@H]1C 4343865 351327946 /nfs/dbraw/zinc/32/79/46/351327946.db2.gz JTTKTZJDDQRYJR-PRJMDXOYSA-N 1 0 143.230 0.707 40 0 ACABRO C[C@@H]1C[C@@H](O)CC(C)(C)[NH2+]1 4299076 351328070 /nfs/dbraw/zinc/32/80/70/351328070.db2.gz ONDFBGMLXISNCV-RNFRBKRXSA-N 1 0 143.230 0.898 40 0 ACABRO C[C@@H]1C[C@@H](O)C[N@H+](C)[C@@H]1C 4343868 351328173 /nfs/dbraw/zinc/32/81/73/351328173.db2.gz JTTKTZJDDQRYJR-BWZBUEFSSA-N 1 0 143.230 0.707 40 0 ACABRO C[C@@H]1[C@@H](O)C[N@@H+]1C(C)(C)C 5105207 351337305 /nfs/dbraw/zinc/33/73/05/351337305.db2.gz XIKNVZCYMOPOSS-RQJHMYQMSA-N 1 0 143.230 0.850 40 0 ACABRO OCC[NH2+]C[C@H]1C[C@H]2C=C[C@@H]1C2 4454479 351329279 /nfs/dbraw/zinc/32/92/79/351329279.db2.gz VVQJETZGBWTNJT-IVZWLZJFSA-N 1 0 167.252 0.781 40 0 ACABRO C[C@@H]1C[C@H](C[NH3+])C[C@H](CO)C1 4713437 351332071 /nfs/dbraw/zinc/33/20/71/351332071.db2.gz OCRWQOBBCGSFAT-HRDYMLBCSA-N 1 0 157.257 0.990 40 0 in-vitro ACABRO C[NH+](C)C[C@H]1[C@@H](O)[C@H]2CC[C@@H]1C2 4897474 351335277 /nfs/dbraw/zinc/33/52/77/351335277.db2.gz FTOJIFOWSQQBMX-RGOKHQFPSA-N 1 0 169.268 0.955 40 0 ACABRO C[NH+](C)C[C@@H]1[C@@H](O)[C@H]2CC[C@@H]1C2 4897475 351335922 /nfs/dbraw/zinc/33/59/22/351335922.db2.gz FTOJIFOWSQQBMX-KATARQTJSA-N 1 0 169.268 0.955 40 0 ACABRO O[C@H]1CC[C@@H]2[NH2+]CCC[C@H]2C1 4984020 351336344 /nfs/dbraw/zinc/33/63/44/351336344.db2.gz QMQARUHERXCTNJ-CIUDSAMLSA-N 1 0 155.241 0.899 40 0 ACABRO C[C@@H]1[C@H](O)C[N@@H+]1C(C)(C)C 5105206 351337835 /nfs/dbraw/zinc/33/78/35/351337835.db2.gz XIKNVZCYMOPOSS-RNFRBKRXSA-N 1 0 143.230 0.850 40 0 ACABRO CC(C)COC[C@@H](O)C[NH+](C)C 5380636 351342400 /nfs/dbraw/zinc/34/24/00/351342400.db2.gz YSYSEMRPFYQZRG-VIFPVBQESA-N 1 0 175.272 0.582 40 0 ACABRO OCCOCC[NH2+]C1CCCCC1 5374556 351342538 /nfs/dbraw/zinc/34/25/38/351342538.db2.gz CLJNCVKWWHCWGC-UHFFFAOYSA-N 1 0 187.283 0.918 40 0 ACABRO OCCC[N@@H+]1CCCC[C@@H]1CO 5639583 351346233 /nfs/dbraw/zinc/34/62/33/351346233.db2.gz FLPJUMBTPPXEQD-SECBINFHSA-N 1 0 173.256 0.216 40 0 ACABRO C[C@@H]1[NH2+]C1(C)C 8615625 351356384 /nfs/dbraw/zinc/35/63/84/351356384.db2.gz AMDSLFHCCDFCGU-BYPYZUCNSA-N 1 0 85.150 0.757 40 0 ACABRO C[NH+](C)CCNC(=O)c1ccncc1 9970122 351359471 /nfs/dbraw/zinc/35/94/71/351359471.db2.gz GHHACGKWTAXWMI-UHFFFAOYSA-N 1 0 193.250 0.373 40 0 ACABRO CC(C)CNC(=O)CCC[NH3+] 11755291 351361268 /nfs/dbraw/zinc/36/12/68/351361268.db2.gz QQUFHLRRIQDXBN-UHFFFAOYSA-N 1 0 158.245 0.498 40 0 ACABRO OCC[N@@H+]1C[C@H]2C=C[C@@H]1C2 12343424 351363069 /nfs/dbraw/zinc/36/30/69/351363069.db2.gz DDVSPRKOBLRZAK-JGVFFNPUSA-N 1 0 139.198 0.239 40 0 ACABRO OCC[N@@H+]1C[C@@H]2CC[C@H]1C2 12343468 351363099 /nfs/dbraw/zinc/36/30/99/351363099.db2.gz MZMQCWWTXDQALT-SFYZADRCSA-N 1 0 141.214 0.463 40 0 ACABRO CC[C@@H](C)[C@H]([NH3+])C(=O)NCCOC 11959265 351363586 /nfs/dbraw/zinc/36/35/86/351363586.db2.gz SGHHEAADMPCZKO-SFYZADRCSA-N 1 0 188.271 0.122 40 0 ACABRO CC[C@@H](C)[C@H]([NH3+])C(=O)N1CCCC1 11959217 351363601 /nfs/dbraw/zinc/36/36/01/351363601.db2.gz IMCMJLZQYAUSFW-BDAKNGLRSA-N 1 0 184.283 0.982 40 0 ACABRO C[C@@]([NH3+])(CO)c1ccc(F)cc1 12404946 351365707 /nfs/dbraw/zinc/36/57/07/351365707.db2.gz WJUJJENEORVCQQ-SECBINFHSA-N 1 0 169.199 0.992 40 0 ACABRO CC[C@@H](C)n1cc(C[NH2+]CCO)cn1 12398061 351365744 /nfs/dbraw/zinc/36/57/44/351365744.db2.gz IYUZMSKURKXQBA-SECBINFHSA-N 1 0 197.282 0.936 40 0 ACABRO OCc1ccc2c(c1)NCC[NH2+]C2 12650806 351366693 /nfs/dbraw/zinc/36/66/93/351366693.db2.gz YSXYEWMLRICGIF-UHFFFAOYSA-N 1 0 178.235 0.694 40 0 ACABRO OCc1ccc2c(c1)C[NH2+]CC2 13518425 351370088 /nfs/dbraw/zinc/37/00/88/351370088.db2.gz RAUHFTOXJZRVIJ-UHFFFAOYSA-N 1 0 163.220 0.825 40 0 ACABRO OC[C@H]1CCC[N@@H+]2CCC[C@@H]12 14616442 351375242 /nfs/dbraw/zinc/37/52/42/351375242.db2.gz DATGBSBEMJWBMW-BDAKNGLRSA-N 1 0 155.241 0.853 40 0 ACABRO OCC[N@@H+]1C[C@H]2CC[C@@H]1C2 15635407 351379017 /nfs/dbraw/zinc/37/90/17/351379017.db2.gz MZMQCWWTXDQALT-JGVFFNPUSA-N 1 0 141.214 0.463 40 0 ACABRO c1cnc2[n+](c1)CCS2 16546085 351379683 /nfs/dbraw/zinc/37/96/83/351379683.db2.gz ZLFVBLPKCVGVGU-UHFFFAOYSA-N 1 0 139.203 0.475 40 0 ACABRO CC(C)CC[C@](C)([NH3+])C(N)=O 17549326 351383499 /nfs/dbraw/zinc/38/34/99/351383499.db2.gz HBVIFVJTDHMDOA-QMMMGPOBSA-N 1 0 158.245 0.625 40 0 ACABRO O[C@H](C1CC1)[C@@H]1CCCC[NH2+]1 17764514 351383515 /nfs/dbraw/zinc/38/35/15/351383515.db2.gz HOHADNTXVGGXEE-DTWKUNHWSA-N 1 0 155.241 0.899 40 0 ACABRO O[C@H](C1CC1)[C@H]1CCCC[NH2+]1 17764520 351383674 /nfs/dbraw/zinc/38/36/74/351383674.db2.gz HOHADNTXVGGXEE-RKDXNWHRSA-N 1 0 155.241 0.899 40 0 ACABRO CC(C)CC[C@@](C)([NH3+])C(N)=O 17549324 351384255 /nfs/dbraw/zinc/38/42/55/351384255.db2.gz HBVIFVJTDHMDOA-MRVPVSSYSA-N 1 0 158.245 0.625 40 0 ACABRO C[C@@H]1C[NH2+][C@@H]2CCC[C@@H]2O1 18504273 351384889 /nfs/dbraw/zinc/38/48/89/351384889.db2.gz XPEYZSODBOTKKV-PRJMDXOYSA-N 1 0 141.214 0.916 40 0 ACABRO O[C@H]1CC[C@H]2C[NH2+]C[C@@H]2C1 18504311 351385140 /nfs/dbraw/zinc/38/51/40/351385140.db2.gz DPOLLBMYIRHSRA-FXQIFTODSA-N 1 0 141.214 0.367 40 0 ACABRO CC(C)C(=O)N1CCC[C@H](C[NH3+])C1 19089503 351386628 /nfs/dbraw/zinc/38/66/28/351386628.db2.gz ZKCIECGBLAHYON-SECBINFHSA-N 1 0 184.283 0.840 40 0 in-vitro ACABRO CC(C)C(=O)N1CCC[C@@H](C[NH3+])C1 19089500 351386760 /nfs/dbraw/zinc/38/67/60/351386760.db2.gz ZKCIECGBLAHYON-VIFPVBQESA-N 1 0 184.283 0.840 40 0 in-vitro ACABRO CC(C)CNC(=O)C[NH2+]C1CC1 19269929 351388687 /nfs/dbraw/zinc/38/86/87/351388687.db2.gz LOZHUIPUTFNMRS-UHFFFAOYSA-N 1 0 170.256 0.511 40 0 ACABRO C[C@@H]1C[C@@H]2C[NH2+]C[C@@H]2N1C 19371976 351389482 /nfs/dbraw/zinc/38/94/82/351389482.db2.gz MIIAFOPRAQVZDS-PRJMDXOYSA-N 1 0 140.230 0.298 40 0 ACABRO c1cc2c(o1)C[NH2+]CC2 19408262 351389578 /nfs/dbraw/zinc/38/95/78/351389578.db2.gz ZKAYEFAKZWTAGS-UHFFFAOYSA-N 1 0 123.155 0.925 40 0 ACABRO C[C@@H]1CCC[C@@H](C(N)=O)[NH2+]1 19483542 351391550 /nfs/dbraw/zinc/39/15/50/351391550.db2.gz HFYKELFWTYUAGF-RITPCOANSA-N 1 0 142.202 0.002 40 0 ACABRO CC[C@@H](C)[C@@H]([NH3+])C(=O)NCCOC 19504352 351391628 /nfs/dbraw/zinc/39/16/28/351391628.db2.gz SGHHEAADMPCZKO-HTQZYQBOSA-N 1 0 188.271 0.122 40 0 ACABRO C[C@@H]1CCC[C@H](C(N)=O)[NH2+]1 19483546 351391739 /nfs/dbraw/zinc/39/17/39/351391739.db2.gz HFYKELFWTYUAGF-PHDIDXHHSA-N 1 0 142.202 0.002 40 0 ACABRO CC[C@@H](C)NC(=O)CCC[NH3+] 19516300 351392091 /nfs/dbraw/zinc/39/20/91/351392091.db2.gz LLSTVQRQTZRJHY-SSDOTTSWSA-N 1 0 158.245 0.640 40 0 ACABRO CC(C)([NH3+])[C@@H](O)c1ccccn1 19684173 351392671 /nfs/dbraw/zinc/39/26/71/351392671.db2.gz ZJBXZJBLAIVCGP-QMMMGPOBSA-N 1 0 166.224 0.852 40 0 ACABRO C[C@@](O)(C[NH3+])Cc1ccco1 19684309 351392792 /nfs/dbraw/zinc/39/27/92/351392792.db2.gz LOFSZQHFXQSWFJ-QMMMGPOBSA-N 1 0 155.197 0.532 40 0 ACABRO CC(C)([NH3+])[C@H](O)c1cccnc1 19684179 351392872 /nfs/dbraw/zinc/39/28/72/351392872.db2.gz JVHHQXHLUHAKMU-MRVPVSSYSA-N 1 0 166.224 0.852 40 0 ACABRO OCCc1cc([C@@H]2CC[NH2+]C2)ncn1 19686852 351392984 /nfs/dbraw/zinc/39/29/84/351392984.db2.gz IWLGWJYZEJKLHD-MRVPVSSYSA-N 1 0 193.250 0.088 40 0 ACABRO OCCc1cc([C@H]2CC[NH2+]C2)ncn1 19686854 351393093 /nfs/dbraw/zinc/39/30/93/351393093.db2.gz IWLGWJYZEJKLHD-QMMMGPOBSA-N 1 0 193.250 0.088 40 0 ACABRO c1cc([C@@H]2C[NH2+]CCO2)ncn1 19686846 351393140 /nfs/dbraw/zinc/39/31/40/351393140.db2.gz SUFZSYPRKXTQKW-QMMMGPOBSA-N 1 0 165.196 0.138 40 0 ACABRO CC(C)([NH3+])[C@@H](O)c1ccncc1 19684181 351393251 /nfs/dbraw/zinc/39/32/51/351393251.db2.gz WNXSOTGMBABGHC-QMMMGPOBSA-N 1 0 166.224 0.852 40 0 ACABRO CC(C)([NH3+])[C@H](O)c1ccccn1 19684175 351393271 /nfs/dbraw/zinc/39/32/71/351393271.db2.gz ZJBXZJBLAIVCGP-MRVPVSSYSA-N 1 0 166.224 0.852 40 0 ACABRO c1cc([C@H]2C[NH2+]CCO2)ncn1 19686844 351393341 /nfs/dbraw/zinc/39/33/41/351393341.db2.gz SUFZSYPRKXTQKW-MRVPVSSYSA-N 1 0 165.196 0.138 40 0 ACABRO OCC[NH2+]CC1CCC1 37180587 351464208 /nfs/dbraw/zinc/46/42/08/351464208.db2.gz SLDLINCGELPNKR-UHFFFAOYSA-N 1 0 129.203 0.368 40 0 ACABRO CCS(=O)(=O)C[C@@H]1CCC[NH2+]1 20183797 351401008 /nfs/dbraw/zinc/40/10/08/351401008.db2.gz GXSYAEDKLRDAQP-ZETCQYMHSA-N 1 0 177.269 0.173 40 0 ACABRO C[C@@H]1C[C@H]2C[NH2+]C[C@@H]2N1C 20285707 351404392 /nfs/dbraw/zinc/40/43/92/351404392.db2.gz MIIAFOPRAQVZDS-CSMHCCOUSA-N 1 0 140.230 0.298 40 0 ACABRO OC1[C@H]2CCC[C@@H]1C[NH2+]C2 20286441 351404449 /nfs/dbraw/zinc/40/44/49/351404449.db2.gz MRDRFUVPXXUBMO-DHBOJHSNSA-N 1 0 141.214 0.367 40 0 ACABRO CC[NH+]1CCC(C(=O)OC)CC1 21303034 351407358 /nfs/dbraw/zinc/40/73/58/351407358.db2.gz AYLUKTKPNDSZBS-UHFFFAOYSA-N 1 0 171.240 0.891 40 0 ACABRO C[C@@H]1[NH2+]CCc2nccnc21 20974167 351407914 /nfs/dbraw/zinc/40/79/14/351407914.db2.gz NREAXSXHEQIWTH-LURJTMIESA-N 1 0 149.197 0.683 40 0 ACABRO C[C@@H]1[NH2+]CCc2ccnnc21 20973645 351407938 /nfs/dbraw/zinc/40/79/38/351407938.db2.gz WTVVFHQCZSJJQS-LURJTMIESA-N 1 0 149.197 0.683 40 0 ACABRO OCC[NH2+]CCNCc1ccccc1 22029364 351410835 /nfs/dbraw/zinc/41/08/35/351410835.db2.gz PEORPEBHZUHNFF-UHFFFAOYSA-N 1 0 194.278 0.358 40 0 ACABRO O[C@@H]1CCC[C@H]1[NH+]1CCOCC1 22002032 351410882 /nfs/dbraw/zinc/41/08/82/351410882.db2.gz BDLQQULXCVFFIX-RKDXNWHRSA-N 1 0 171.240 0.232 40 0 ACABRO C[C@@](N)(C[NH3+])c1ccccc1 22043002 351411302 /nfs/dbraw/zinc/41/13/02/351411302.db2.gz QWTBDURSHGHHTA-SECBINFHSA-N 1 0 150.225 0.819 40 0 in-vitro ACABRO O[C@@H]1CCC[C@@H]1[NH+]1CCOCC1 22002026 351411366 /nfs/dbraw/zinc/41/13/66/351411366.db2.gz BDLQQULXCVFFIX-DTWKUNHWSA-N 1 0 171.240 0.232 40 0 ACABRO C[C@@H]1CC[C@H]2NCC[NH2+][C@@H]2C1 22579460 351413083 /nfs/dbraw/zinc/41/30/83/351413083.db2.gz GMSZNXUWXJEGNT-IWSPIJDZSA-N 1 0 154.257 0.736 40 0 ACABRO C[C@@H]1[NH2+][C@@H](C)[C@@H](C)N[C@@H]1C 22577578 351413581 /nfs/dbraw/zinc/41/35/81/351413581.db2.gz ICGDKKACLISIAM-KVFPUHGPSA-N 1 0 142.246 0.733 40 0 ACABRO CCO[C@@H]1CCC[C@@H]1[NH3+] 23071759 351414379 /nfs/dbraw/zinc/41/43/79/351414379.db2.gz ZCWPDNKNXPVPDM-NKWVEPMBSA-N 1 0 129.203 0.903 40 0 ACABRO CCO[C@@H]1CCC[C@H]1[NH3+] 23071761 351415010 /nfs/dbraw/zinc/41/50/10/351415010.db2.gz ZCWPDNKNXPVPDM-RNFRBKRXSA-N 1 0 129.203 0.903 40 0 ACABRO OC[C@@H]1[NH2+]Cc2ccccc21 24317799 351416223 /nfs/dbraw/zinc/41/62/23/351416223.db2.gz WYIZHVASMVUIDK-VIFPVBQESA-N 1 0 149.193 0.823 40 0 ACABRO c1ncc(C2C[NH2+]C2)cn1 23894223 351416153 /nfs/dbraw/zinc/41/61/53/351416153.db2.gz LLDMTOBIYCDPNG-UHFFFAOYSA-N 1 0 135.170 0.163 40 0 ACABRO OC[C@H]1[NH2+]Cc2ccccc21 24317804 351416208 /nfs/dbraw/zinc/41/62/08/351416208.db2.gz WYIZHVASMVUIDK-SECBINFHSA-N 1 0 149.193 0.823 40 0 ACABRO c1cnc(C2C[NH2+]C2)cn1 23894241 351416324 /nfs/dbraw/zinc/41/63/24/351416324.db2.gz GEYFEJGSJSORFG-UHFFFAOYSA-N 1 0 135.170 0.163 40 0 ACABRO OCC[NH+]1C2CCC1CC2 23915501 351416336 /nfs/dbraw/zinc/41/63/36/351416336.db2.gz DKDSJBVYVDOPKH-UHFFFAOYSA-N 1 0 141.214 0.606 40 0 ACABRO O[C@@H]1C[NH2+]Cc2cc3c(cc21)OCO3 24717698 351417170 /nfs/dbraw/zinc/41/71/70/351417170.db2.gz GELIQHGXKLXDKQ-MRVPVSSYSA-N 1 0 193.202 0.552 40 0 ACABRO c1cc2n(n1)CCC[NH2+]C2 24533039 351417272 /nfs/dbraw/zinc/41/72/72/351417272.db2.gz WBYKOBVKGFBQMM-UHFFFAOYSA-N 1 0 137.186 0.376 40 0 ACABRO O[C@H]1C[NH2+]Cc2cc3c(cc21)OCO3 24717701 351417533 /nfs/dbraw/zinc/41/75/33/351417533.db2.gz GELIQHGXKLXDKQ-QMMMGPOBSA-N 1 0 193.202 0.552 40 0 ACABRO c1ncc(C2CC[NH2+]CC2)cn1 26461360 351419519 /nfs/dbraw/zinc/41/95/19/351419519.db2.gz HHFIXRJIGYQCIK-UHFFFAOYSA-N 1 0 163.224 0.944 40 0 ACABRO c1nc2c[nH][nH+]cc-2n1 26506602 351419631 /nfs/dbraw/zinc/41/96/31/351419631.db2.gz UWZYICUGNHLGSA-UHFFFAOYSA-N 1 0 120.115 0.353 40 0 in-vitro ACABRO O[C@H]1CCC[C@@H]1[NH+]1CCOCC1 26894004 351420462 /nfs/dbraw/zinc/42/04/62/351420462.db2.gz BDLQQULXCVFFIX-IUCAKERBSA-N 1 0 171.240 0.232 40 0 ACABRO C[C@@H]1C[NH2+]CC(C)(C)N1 26899102 351420499 /nfs/dbraw/zinc/42/04/99/351420499.db2.gz MQPNPEQMWQTSAR-ZCFIWIBFSA-N 1 0 128.219 0.346 40 0 ACABRO O[C@H]1CCC[C@H]1[NH+]1CCOCC1 26894006 351421147 /nfs/dbraw/zinc/42/11/47/351421147.db2.gz BDLQQULXCVFFIX-BDAKNGLRSA-N 1 0 171.240 0.232 40 0 ACABRO CC(C)(O)C[NH+]1CCOCC1 32005914 351424453 /nfs/dbraw/zinc/42/44/53/351424453.db2.gz ZSEWEPXSQOWOAQ-UHFFFAOYSA-N 1 0 159.229 0.090 40 0 ACABRO OCC1CCN([C@H]2CC[NH2+]C2)CC1 31996687 351424585 /nfs/dbraw/zinc/42/45/85/351424585.db2.gz RZZALIUJBFYMDQ-JTQLQIEISA-N 1 0 184.283 0.053 40 0 ACABRO CC(C)(O)C[NH2+]Cc1cccnc1 32007495 351425290 /nfs/dbraw/zinc/42/52/90/351425290.db2.gz XNATUMLRHQEUDM-UHFFFAOYSA-N 1 0 180.251 0.942 40 0 ACABRO CC(C)(O)C[NH2+]Cc1ccccn1 32007493 351425390 /nfs/dbraw/zinc/42/53/90/351425390.db2.gz VTBBPYWHLQHYAX-UHFFFAOYSA-N 1 0 180.251 0.942 40 0 ACABRO CC(C)(O)C[NH2+]Cc1ccncc1 32007496 351425766 /nfs/dbraw/zinc/42/57/66/351425766.db2.gz SNDTXMIGCZATTR-UHFFFAOYSA-N 1 0 180.251 0.942 40 0 ACABRO CSc1cc(C)[nH+]c(NN)n1 32209287 351427301 /nfs/dbraw/zinc/42/73/01/351427301.db2.gz CYSWKLMBSUPOHP-UHFFFAOYSA-N 1 0 170.241 0.793 40 0 ACABRO c1cnn(C[NH+]2CCCC2)c1 32599509 351429011 /nfs/dbraw/zinc/42/90/11/351429011.db2.gz YUSHLSOVITZNQD-UHFFFAOYSA-N 1 0 151.213 0.936 40 0 ACABRO CC(C)C[C@H]([NH3+])/C=C/S(C)(=O)=O 33414786 351430210 /nfs/dbraw/zinc/43/02/10/351430210.db2.gz WFCNQNIDBGHHJS-WTSVBCDHSA-N 1 0 191.296 0.918 40 0 ACABRO Oc1ccc2c(c1)[C@H](O)C[NH2+]C2 33610684 351431032 /nfs/dbraw/zinc/43/10/32/351431032.db2.gz LJRLBPHJWAJIOD-SECBINFHSA-N 1 0 165.192 0.529 40 0 in-vitro ACABRO Oc1ccc2c(c1)[C@@H](O)C[NH2+]C2 33610685 351431452 /nfs/dbraw/zinc/43/14/52/351431452.db2.gz LJRLBPHJWAJIOD-VIFPVBQESA-N 1 0 165.192 0.529 40 0 in-vitro ACABRO C[C@@]([NH3+])(CO)Cc1ccccc1 33852983 351432468 /nfs/dbraw/zinc/43/24/68/351432468.db2.gz HYRNHINXZCYRME-JTQLQIEISA-N 1 0 165.236 0.939 40 0 ACABRO O=C1CC[NH+]2CCC1CC2 33943700 351433409 /nfs/dbraw/zinc/43/34/09/351433409.db2.gz QLOVQJFVRRNQPK-UHFFFAOYSA-N 1 0 139.198 0.671 40 0 ACABRO O[C@@H]1CCCC[C@@H]1[NH+]1CCOCC1 34161437 351435755 /nfs/dbraw/zinc/43/57/55/351435755.db2.gz VRWZNEVHNNIRKP-VHSXEESVSA-N 1 0 185.267 0.622 40 0 ACABRO O[C@H]1CCCC[C@H]1[NH+]1CCOCC1 34161434 351435797 /nfs/dbraw/zinc/43/57/97/351435797.db2.gz VRWZNEVHNNIRKP-ZJUUUORDSA-N 1 0 185.267 0.622 40 0 ACABRO C[C@@H]1C[C@H](O)C[N@@H+]1C 34134462 351436094 /nfs/dbraw/zinc/43/60/94/351436094.db2.gz CIOLSWLKRIJZQO-RITPCOANSA-N 1 0 115.176 0.071 40 0 ACABRO O[C@H]1CCCC[C@@H]1[NH+]1CCOCC1 34161436 351435938 /nfs/dbraw/zinc/43/59/38/351435938.db2.gz VRWZNEVHNNIRKP-UWVGGRQHSA-N 1 0 185.267 0.622 40 0 ACABRO C[C@@H]1C[C@@H](O)C[N@@H+]1C 34134466 351436049 /nfs/dbraw/zinc/43/60/49/351436049.db2.gz CIOLSWLKRIJZQO-PHDIDXHHSA-N 1 0 115.176 0.071 40 0 ACABRO [NH3+]C[C@H]1OCCS1 34310299 351437597 /nfs/dbraw/zinc/43/75/97/351437597.db2.gz YPOYNPHSQADELS-BYPYZUCNSA-N 1 0 119.189 0.035 40 0 ACABRO C[C@@]([NH3+])(CN)Cc1ccccc1 34321053 351438118 /nfs/dbraw/zinc/43/81/18/351438118.db2.gz GESDOWMVVXJZGL-JTQLQIEISA-N 1 0 164.252 0.905 40 0 ACABRO [NH3+]C[C@@H]1OCCS1 34310298 351438208 /nfs/dbraw/zinc/43/82/08/351438208.db2.gz YPOYNPHSQADELS-SCSAIBSYSA-N 1 0 119.189 0.035 40 0 ACABRO C[C@@H]1C[C@@H](O)CC[N@@H+]1C 34411879 351439788 /nfs/dbraw/zinc/43/97/88/351439788.db2.gz MECORNNOSYQMOX-RQJHMYQMSA-N 1 0 129.203 0.461 40 0 ACABRO C[C@@H]1C[C@H](O)CC[N@@H+]1C 34411877 351440055 /nfs/dbraw/zinc/44/00/55/351440055.db2.gz MECORNNOSYQMOX-RNFRBKRXSA-N 1 0 129.203 0.461 40 0 ACABRO O[C@H](C[NH2+]C1CC1)CN1CCCCC1 34978489 351446921 /nfs/dbraw/zinc/44/69/21/351446921.db2.gz WVLFBGBLHWMOPR-LLVKDONJSA-N 1 0 198.310 0.585 40 0 ACABRO OCCC[NH2+]C1CCSCC1 35120756 351447952 /nfs/dbraw/zinc/44/79/52/351447952.db2.gz MJRLROHVBILXBX-UHFFFAOYSA-N 1 0 175.297 0.854 40 0 ACABRO CC[C@@H](C)[C@H]([NH3+])CN 35676914 351451818 /nfs/dbraw/zinc/45/18/18/351451818.db2.gz RZPLEXWIJYXQKX-PHDIDXHHSA-N 1 0 116.208 0.319 40 0 ACABRO CC[C@@H](C)[C@@H]([NH3+])CN 35676916 351452429 /nfs/dbraw/zinc/45/24/29/351452429.db2.gz RZPLEXWIJYXQKX-RITPCOANSA-N 1 0 116.208 0.319 40 0 ACABRO CC(C)CCN1C[C@H]([NH3+])CC1=O 35679647 351453013 /nfs/dbraw/zinc/45/30/13/351453013.db2.gz BCZOOOCDIINCSK-MRVPVSSYSA-N 1 0 170.256 0.592 40 0 ACABRO CC(C)CCN1C[C@@H]([NH3+])CC1=O 35679648 351453330 /nfs/dbraw/zinc/45/33/30/351453330.db2.gz BCZOOOCDIINCSK-QMMMGPOBSA-N 1 0 170.256 0.592 40 0 ACABRO CCO[C@H]1COCC[C@@H]1[NH3+] 36305623 351455536 /nfs/dbraw/zinc/45/55/36/351455536.db2.gz BRHMISIZVJYWHH-BQBZGAKWSA-N 1 0 145.202 0.139 40 0 ACABRO c1ccc(N2CC[C@H]3C[NH2+]C[C@H]32)nc1 36268613 351455654 /nfs/dbraw/zinc/45/56/54/351455654.db2.gz CXKSXCZDVRUQDW-VHSXEESVSA-N 1 0 189.262 0.880 40 0 ACABRO CC(C)CC(=O)N1CC[C@H]2C[NH2+]C[C@H]21 36236605 351455696 /nfs/dbraw/zinc/45/56/96/351455696.db2.gz FRQRNEZQUIXODZ-VHSXEESVSA-N 1 0 196.294 0.853 40 0 ACABRO c1cnc(C[NH2+]C2CC2)cn1 36947984 351461490 /nfs/dbraw/zinc/46/14/90/351461490.db2.gz NMTUGAGZKXGHCF-UHFFFAOYSA-N 1 0 149.197 0.729 40 0 ACABRO [NH3+]C[C@@H](N1CCCC1)C(F)(F)F 37169434 351463571 /nfs/dbraw/zinc/46/35/71/351463571.db2.gz XBVGOULASRFDMD-ZCFIWIBFSA-N 1 0 182.189 0.972 40 0 ACABRO [NH3+]C[C@H](N1CCCC1)C(F)(F)F 37169433 351463662 /nfs/dbraw/zinc/46/36/62/351463662.db2.gz XBVGOULASRFDMD-LURJTMIESA-N 1 0 182.189 0.972 40 0 ACABRO CN(C)CC[NH2+]CC1CCC1 37180682 351464601 /nfs/dbraw/zinc/46/46/01/351464601.db2.gz RPLMTBQQLYECMU-UHFFFAOYSA-N 1 0 156.273 0.938 40 0 ACABRO C[C@@H]1CCCN(C(=O)C[NH2+]C2CC2)C1 37395018 351467549 /nfs/dbraw/zinc/46/75/49/351467549.db2.gz JWAHFKFNUBZZFG-SECBINFHSA-N 1 0 196.294 0.997 40 0 ACABRO C[C@@H]1CCC[C@]([NH3+])(C(N)=O)C1 37460008 351467689 /nfs/dbraw/zinc/46/76/89/351467689.db2.gz SDIIMRDPIGEJIP-HTRCEHHLSA-N 1 0 156.229 0.379 40 0 ACABRO C[C@@H]1CCC[C@@]([NH3+])(C(N)=O)C1 37460010 351467879 /nfs/dbraw/zinc/46/78/79/351467879.db2.gz SDIIMRDPIGEJIP-SVRRBLITSA-N 1 0 156.229 0.379 40 0 ACABRO C[C@@]([NH3+])(C(N)=O)c1ccccc1Cl 37460063 351467901 /nfs/dbraw/zinc/46/79/01/351467901.db2.gz GGLKXZUCELZHSZ-VIFPVBQESA-N 1 0 198.653 0.999 40 0 ACABRO CCOc1ccc([C@H]([NH3+])C(N)=O)cc1 37460232 351467928 /nfs/dbraw/zinc/46/79/28/351467928.db2.gz ZXPYNPILWSFTQE-VIFPVBQESA-N 1 0 194.234 0.570 40 0 ACABRO OC1CC[NH+]([C@@H]2CCC[C@H]2O)CC1 37489672 351469738 /nfs/dbraw/zinc/46/97/38/351469738.db2.gz BBKNTCXCGBETJJ-NXEZZACHSA-N 1 0 185.267 0.357 40 0 ACABRO OC1CC[NH+]([C@H]2CCCC[C@@H]2O)CC1 37490935 351469841 /nfs/dbraw/zinc/46/98/41/351469841.db2.gz RCJKIFBUMNHFFK-QWRGUYRKSA-N 1 0 199.294 0.747 40 0 ACABRO OC1CC[NH+]([C@@H]2CCCC[C@H]2O)CC1 37490934 351470114 /nfs/dbraw/zinc/47/01/14/351470114.db2.gz RCJKIFBUMNHFFK-GHMZBOCLSA-N 1 0 199.294 0.747 40 0 ACABRO OC1CC[NH+]([C@@H]2CCCC[C@@H]2O)CC1 37490933 351470208 /nfs/dbraw/zinc/47/02/08/351470208.db2.gz RCJKIFBUMNHFFK-MNOVXSKESA-N 1 0 199.294 0.747 40 0 ACABRO CC[C@@H](O)C[NH2+]Cc1ccncc1 37688657 351470899 /nfs/dbraw/zinc/47/08/99/351470899.db2.gz PFHOZIUPYGLIBS-SNVBAGLBSA-N 1 0 180.251 0.942 40 0 ACABRO O[C@H]1CCC[C@@H]1[NH2+]C1CCOCC1 37690227 351471121 /nfs/dbraw/zinc/47/11/21/351471121.db2.gz LLXCUUDDMYGSNF-UWVGGRQHSA-N 1 0 185.267 0.668 40 0 ACABRO CC[C@@H](O)C[NH2+]Cc1cccnc1 37688655 351471158 /nfs/dbraw/zinc/47/11/58/351471158.db2.gz OFRYSJQAJGTCDA-SNVBAGLBSA-N 1 0 180.251 0.942 40 0 ACABRO CCOCCC[NH2+]C[C@H](O)CC 37688599 351471222 /nfs/dbraw/zinc/47/12/22/351471222.db2.gz GACMMDFWVQIGIB-SECBINFHSA-N 1 0 175.272 0.774 40 0 ACABRO CC[C@H](O)C[NH2+]Cc1cccnc1 37688654 351471261 /nfs/dbraw/zinc/47/12/61/351471261.db2.gz OFRYSJQAJGTCDA-JTQLQIEISA-N 1 0 180.251 0.942 40 0 ACABRO CC(C)([NH2+]C1CC1)C(N)=O 37870315 351474859 /nfs/dbraw/zinc/47/48/59/351474859.db2.gz IOERIXCDZMPEAB-UHFFFAOYSA-N 1 0 142.202 0.002 40 0 ACABRO OC[C@@H]1CCC[N@@H+]2CCC[C@H]12 38265469 351480282 /nfs/dbraw/zinc/48/02/82/351480282.db2.gz DATGBSBEMJWBMW-DTWKUNHWSA-N 1 0 155.241 0.853 40 0 ACABRO OCC1C[C@@H]2CC[C@H](C1)[NH2+]2 38343325 351481131 /nfs/dbraw/zinc/48/11/31/351481131.db2.gz LONCBIYESAZYOB-IEESLHIDSA-N 1 0 141.214 0.509 40 0 ACABRO O=c1[nH]c(C2CC2)nc2c1C[NH2+]CC2 38579741 351482509 /nfs/dbraw/zinc/48/25/09/351482509.db2.gz LVVSOZODIUAJBK-UHFFFAOYSA-N 1 0 191.234 0.293 40 0 ACABRO CC(C)C[C@@H]1N=C(C[NH3+])OC1=O 39058811 351486921 /nfs/dbraw/zinc/48/69/21/351486921.db2.gz MWOBPLZDKMCEHI-LURJTMIESA-N 1 0 170.212 0.315 40 0 ACABRO O[C@H]1CC[N@@H+](C2CC2)C1 39077619 351488561 /nfs/dbraw/zinc/48/85/61/351488561.db2.gz DHYKCSGCXKYSJG-ZETCQYMHSA-N 1 0 127.187 0.215 40 0 ACABRO O[C@@H]1CC[N@@H+](C2CC2)C1 39077620 351488516 /nfs/dbraw/zinc/48/85/16/351488516.db2.gz DHYKCSGCXKYSJG-SSDOTTSWSA-N 1 0 127.187 0.215 40 0 ACABRO CC(C)C[N@@H+]1CCNC[C@@H]1C 39113534 351492371 /nfs/dbraw/zinc/49/23/71/351492371.db2.gz WCENATVOGKZGSL-VIFPVBQESA-N 1 0 156.273 0.936 40 0 ACABRO CC[C@@H](C)[C@H]([NH2+]C)C(N)=O 41042057 351514955 /nfs/dbraw/zinc/51/49/55/351514955.db2.gz CAAAQGIZHMERNZ-RITPCOANSA-N 1 0 144.218 0.106 40 0 ACABRO C[N@@H+]1CCC[C@H]1CCCO 39193217 351496813 /nfs/dbraw/zinc/49/68/13/351496813.db2.gz VJMMRHHALGZANP-QMMMGPOBSA-N 1 0 143.230 0.853 40 0 ACABRO C[N@@H+]1CCC[C@@H]1CCCO 39193215 351496949 /nfs/dbraw/zinc/49/69/49/351496949.db2.gz VJMMRHHALGZANP-MRVPVSSYSA-N 1 0 143.230 0.853 40 0 ACABRO C[C@@H]1CO[C@H](C)[C@@H](C)[NH2+]1 39220050 351498098 /nfs/dbraw/zinc/49/80/98/351498098.db2.gz XDAMZGXFTHZDFD-FSDSQADBSA-N 1 0 129.203 0.772 40 0 ACABRO C[C@@H]1OC[C@@H](C)[NH2+][C@@H]1C 39220051 351498226 /nfs/dbraw/zinc/49/82/26/351498226.db2.gz XDAMZGXFTHZDFD-QYNIQEEDSA-N 1 0 129.203 0.772 40 0 ACABRO C[C@@H]1CCc2n[nH+]c(NN)cc2C1 39249971 351498639 /nfs/dbraw/zinc/49/86/39/351498639.db2.gz OGDADSDOQBKGPF-ZCFIWIBFSA-N 1 0 178.239 0.887 40 0 ACABRO c1ncc(C[NH2+]C2CC2)[nH]1 54762800 351575050 /nfs/dbraw/zinc/57/50/50/351575050.db2.gz BDWDFTUTFZMBTO-UHFFFAOYSA-N 1 0 137.186 0.662 40 0 ACABRO CC(C)C(=O)NCC(C)(C)[NH3+] 39310838 351501248 /nfs/dbraw/zinc/50/12/48/351501248.db2.gz HFYKSRDJDAYXKM-UHFFFAOYSA-N 1 0 158.245 0.496 40 0 ACABRO O[C@@H]1C[NH2+]C[C@@H]1Oc1ccccc1 39418234 351501884 /nfs/dbraw/zinc/50/18/84/351501884.db2.gz KSSRVICONDWLSU-ZJUUUORDSA-N 1 0 179.219 0.398 40 0 ACABRO O[C@H]1C[NH2+]C[C@@H]1Oc1ccccc1 39418232 351502261 /nfs/dbraw/zinc/50/22/61/351502261.db2.gz KSSRVICONDWLSU-UWVGGRQHSA-N 1 0 179.219 0.398 40 0 ACABRO OC[C@@H]1C[NH2+]C[C@@H]1c1ccccc1 39597573 351503164 /nfs/dbraw/zinc/50/31/64/351503164.db2.gz MMDOXIYRYUVGPQ-WDEREUQCSA-N 1 0 177.247 0.982 40 0 ACABRO OC[C@H]1C[NH2+]C[C@@H]1c1ccccc1 39597569 351503234 /nfs/dbraw/zinc/50/32/34/351503234.db2.gz MMDOXIYRYUVGPQ-GHMZBOCLSA-N 1 0 177.247 0.982 40 0 ACABRO c1cc(C[C@@H]2C[NH2+]CCN2)ccn1 39952438 351504065 /nfs/dbraw/zinc/50/40/65/351504065.db2.gz VQTOBKXDDUOIDX-SNVBAGLBSA-N 1 0 177.251 0.186 40 0 ACABRO c1ccc(C[C@H]2C[NH2+]CCN2)nc1 39952435 351504656 /nfs/dbraw/zinc/50/46/56/351504656.db2.gz BNVDJCJTNXGSDK-JTQLQIEISA-N 1 0 177.251 0.186 40 0 ACABRO OCCNC1=[NH+]CCCC1 40163963 351504691 /nfs/dbraw/zinc/50/46/91/351504691.db2.gz LFKJOMIEDNRNNF-UHFFFAOYSA-N 1 0 142.202 0.151 40 0 ACABRO c1ccc(C[C@@H]2C[NH2+]CCN2)nc1 39952434 351504749 /nfs/dbraw/zinc/50/47/49/351504749.db2.gz BNVDJCJTNXGSDK-SNVBAGLBSA-N 1 0 177.251 0.186 40 0 ACABRO c1cc(C[C@H]2C[NH2+]CCN2)ccn1 39952439 351504807 /nfs/dbraw/zinc/50/48/07/351504807.db2.gz VQTOBKXDDUOIDX-JTQLQIEISA-N 1 0 177.251 0.186 40 0 ACABRO c1ccc(N2C[C@@H]3C[NH2+]C[C@@H]3C2)nc1 40424690 351506592 /nfs/dbraw/zinc/50/65/92/351506592.db2.gz FYPFZIWUUJPLNF-AOOOYVTPSA-N 1 0 189.262 0.737 40 0 ACABRO c1ccc(N2C[C@@H]3C[NH2+]C[C@H]3C2)nc1 40424692 351506454 /nfs/dbraw/zinc/50/64/54/351506454.db2.gz FYPFZIWUUJPLNF-UWVGGRQHSA-N 1 0 189.262 0.737 40 0 ACABRO c1cnc(NCC2CC[NH2+]CC2)cn1 40434798 351506515 /nfs/dbraw/zinc/50/65/15/351506515.db2.gz XXYCMGQTSYQUNP-UHFFFAOYSA-N 1 0 192.266 0.888 40 0 ACABRO CNc1ccc(C[NH3+])cn1 40538696 351507988 /nfs/dbraw/zinc/50/79/88/351507988.db2.gz XMQLVFOEFIDQCB-UHFFFAOYSA-N 1 0 137.186 0.582 40 0 ACABRO C[C@@H]1CC[N@H+](CCN)C1 40717016 351510580 /nfs/dbraw/zinc/51/05/80/351510580.db2.gz DXDQFNSYQQZGCG-SSDOTTSWSA-N 1 0 128.219 0.287 40 0 in-vitro ACABRO CC[C@@H](C)[C@@H](CO)[NH2+]C 41050572 351514757 /nfs/dbraw/zinc/51/47/57/351514757.db2.gz HMABCSLFCWFJQF-RNFRBKRXSA-N 1 0 131.219 0.613 40 0 ACABRO CC[C@@H](C)[C@@H]([NH2+]C)C(N)=O 41042059 351514947 /nfs/dbraw/zinc/51/49/47/351514947.db2.gz CAAAQGIZHMERNZ-PHDIDXHHSA-N 1 0 144.218 0.106 40 0 ACABRO CCOCc1nc([C@@H](C)[NH3+])no1 41052335 351516337 /nfs/dbraw/zinc/51/63/37/351516337.db2.gz KZAGKWCOPBZRSG-RXMQYKEDSA-N 1 0 171.200 0.626 40 0 in-vitro ACABRO CC(C)C[N@@H+]1CCNC[C@H]1C 41167315 351517022 /nfs/dbraw/zinc/51/70/22/351517022.db2.gz WCENATVOGKZGSL-SECBINFHSA-N 1 0 156.273 0.936 40 0 ACABRO C[C@@H]1C[NH2+]CCN1C[C@@H]1CCCO1 41202752 351517113 /nfs/dbraw/zinc/51/71/13/351517113.db2.gz OLZONJQAOBYZMB-ZJUUUORDSA-N 1 0 184.283 0.459 40 0 ACABRO CC(C)C[C@@H](O)CC[NH3+] 41166862 351517123 /nfs/dbraw/zinc/51/71/23/351517123.db2.gz SAHIFKVZTYTSQQ-ZETCQYMHSA-N 1 0 131.219 0.742 40 0 ACABRO CC(C)C[C@H](O)CC[NH3+] 41166860 351517568 /nfs/dbraw/zinc/51/75/68/351517568.db2.gz SAHIFKVZTYTSQQ-SSDOTTSWSA-N 1 0 131.219 0.742 40 0 ACABRO CC(C)C[NH2+][C@H]1CCN(C)C1 42543953 351522266 /nfs/dbraw/zinc/52/22/66/351522266.db2.gz HNMHXBYSUXFPRP-VIFPVBQESA-N 1 0 156.273 0.936 40 0 ACABRO CC(C)C[NH2+][C@@H]1CCN(C)C1 42543951 351522616 /nfs/dbraw/zinc/52/26/16/351522616.db2.gz HNMHXBYSUXFPRP-SECBINFHSA-N 1 0 156.273 0.936 40 0 ACABRO CCn1cc(N2CCC[C@@H]([NH3+])C2)cn1 43470603 351528633 /nfs/dbraw/zinc/52/86/33/351528633.db2.gz LTFIWUBTAFFKOJ-SECBINFHSA-N 1 0 194.282 0.831 40 0 ACABRO CCn1cc(N2CCC[C@H]([NH3+])C2)cn1 43470601 351528787 /nfs/dbraw/zinc/52/87/87/351528787.db2.gz LTFIWUBTAFFKOJ-VIFPVBQESA-N 1 0 194.282 0.831 40 0 ACABRO CN(C1CC1)[C@H]1CCC[NH2+]C1 43501330 351529716 /nfs/dbraw/zinc/52/97/16/351529716.db2.gz ZLUPUGLZFNAERG-VIFPVBQESA-N 1 0 154.257 0.833 40 0 ACABRO C1CN(CCOCC2CC2)CC[NH2+]1 43500435 351529770 /nfs/dbraw/zinc/52/97/70/351529770.db2.gz YACIREMDQZDGHX-UHFFFAOYSA-N 1 0 184.283 0.318 40 0 ACABRO CN(C1CC1)[C@@H]1CCC[NH2+]C1 43501329 351529875 /nfs/dbraw/zinc/52/98/75/351529875.db2.gz ZLUPUGLZFNAERG-SECBINFHSA-N 1 0 154.257 0.833 40 0 ACABRO c1cnnc(OCC2CC[NH2+]CC2)c1 43830151 351534187 /nfs/dbraw/zinc/53/41/87/351534187.db2.gz IJVNYLFWYSWYHO-UHFFFAOYSA-N 1 0 193.250 0.855 40 0 ACABRO c1cnnc(OC2CC[NH2+]CC2)c1 43830131 351534237 /nfs/dbraw/zinc/53/42/37/351534237.db2.gz XSOUKQOKGADJMH-UHFFFAOYSA-N 1 0 179.223 0.607 40 0 ACABRO OCC[NH2+]C1CCC1 44480579 351538920 /nfs/dbraw/zinc/53/89/20/351538920.db2.gz KYRHCYMKJGANFI-UHFFFAOYSA-N 1 0 115.176 0.121 40 0 in-vitro ACABRO Cc1n[nH]c(C[NH+]2CCCC2)c1N 45921809 351544571 /nfs/dbraw/zinc/54/45/71/351544571.db2.gz UAWBJDXGHLIKCY-UHFFFAOYSA-N 1 0 180.255 0.896 40 0 ACABRO OCC1CC[NH+](C[C@@H]2CCCO2)CC1 47958842 351545512 /nfs/dbraw/zinc/54/55/12/351545512.db2.gz RXSXHLCAGDJMPF-NSHDSACASA-N 1 0 199.294 0.870 40 0 ACABRO CCC(CC)(CN)[NH2+]C 47953446 351546196 /nfs/dbraw/zinc/54/61/96/351546196.db2.gz RMPOXZPLKRLQLR-UHFFFAOYSA-N 1 0 130.235 0.723 40 0 ACABRO OCC1CC[NH+](C[C@H]2CCCO2)CC1 47958841 351546412 /nfs/dbraw/zinc/54/64/12/351546412.db2.gz RXSXHLCAGDJMPF-LLVKDONJSA-N 1 0 199.294 0.870 40 0 ACABRO OCC[C@@]1(c2ccccn2)CC[NH2+]C1 49587237 351547250 /nfs/dbraw/zinc/54/72/50/351547250.db2.gz VSUWWLTVSILUNB-NSHDSACASA-N 1 0 192.262 0.695 40 0 ACABRO OC1CC[NH+](CCn2cccn2)CC1 48568136 351547375 /nfs/dbraw/zinc/54/73/75/351547375.db2.gz AIQHSQKDRHEQOR-UHFFFAOYSA-N 1 0 195.266 0.340 40 0 ACABRO CC[C@@H](CO)[NH2+]Cc1ncc[nH]1 49714760 351549838 /nfs/dbraw/zinc/54/98/38/351549838.db2.gz SVPRQKYDNIYPJM-ZETCQYMHSA-N 1 0 169.228 0.270 40 0 ACABRO CC(C)C[C@@H](CO)[NH2+]Cc1ncc[nH]1 49715669 351549864 /nfs/dbraw/zinc/54/98/64/351549864.db2.gz ZJMCCVIUDLVUGM-VIFPVBQESA-N 1 0 197.282 0.906 40 0 ACABRO c1cc([C@H]2[NH2+]CCO2)ccn1 49804543 351549893 /nfs/dbraw/zinc/54/98/93/351549893.db2.gz AUWQHIJVZVQJAP-QMMMGPOBSA-N 1 0 150.181 0.700 40 0 ACABRO C[N@@H+]1CC[C@H](NCc2ncc[nH]2)C1 49715688 351549919 /nfs/dbraw/zinc/54/99/19/351549919.db2.gz WLHVDRFYRXYVIF-QMMMGPOBSA-N 1 0 180.255 0.203 40 0 ACABRO CC[C@H](CO)[NH2+]Cc1ncc[nH]1 49714761 351550359 /nfs/dbraw/zinc/55/03/59/351550359.db2.gz SVPRQKYDNIYPJM-SSDOTTSWSA-N 1 0 169.228 0.270 40 0 ACABRO C[N@@H+]1CC[C@@H](NCc2ncc[nH]2)C1 49715689 351550625 /nfs/dbraw/zinc/55/06/25/351550625.db2.gz WLHVDRFYRXYVIF-MRVPVSSYSA-N 1 0 180.255 0.203 40 0 ACABRO c1cc([C@@H]2[NH2+]CCO2)ccn1 49804542 351550649 /nfs/dbraw/zinc/55/06/49/351550649.db2.gz AUWQHIJVZVQJAP-MRVPVSSYSA-N 1 0 150.181 0.700 40 0 ACABRO CC(C)C[C@H](CO)[NH2+]Cc1ncc[nH]1 49715670 351550919 /nfs/dbraw/zinc/55/09/19/351550919.db2.gz ZJMCCVIUDLVUGM-SECBINFHSA-N 1 0 197.282 0.906 40 0 ACABRO OC[C@@H]1CCC[N@@H+]1Cc1cnccn1 50116714 351551561 /nfs/dbraw/zinc/55/15/61/351551561.db2.gz JRUPIQVSNCORNQ-JTQLQIEISA-N 1 0 193.250 0.433 40 0 ACABRO OC1CC[NH+](CC2CC2)CC1 50103599 351551628 /nfs/dbraw/zinc/55/16/28/351551628.db2.gz IWYFGTGOZKQLLH-UHFFFAOYSA-N 1 0 155.241 0.853 40 0 ACABRO OC[C@H]1CCC[N@@H+]1Cc1cnccn1 50116711 351552051 /nfs/dbraw/zinc/55/20/51/351552051.db2.gz JRUPIQVSNCORNQ-SNVBAGLBSA-N 1 0 193.250 0.433 40 0 ACABRO C[C@@H]1CC[N@H+](CCn2cc(N)cn2)C1 50614763 351555499 /nfs/dbraw/zinc/55/54/99/351555499.db2.gz NGBQGTXDFJFRQR-SECBINFHSA-N 1 0 194.282 0.807 40 0 ACABRO O[C@@H]1C[NH2+]C[C@@H]1c1ccccc1 51971709 351561209 /nfs/dbraw/zinc/56/12/09/351561209.db2.gz LKWOEDBCCDPEQB-NXEZZACHSA-N 1 0 163.220 0.734 40 0 ACABRO O[C@H]1C[NH2+]C[C@H]1c1ccccc1 51971703 351561418 /nfs/dbraw/zinc/56/14/18/351561418.db2.gz LKWOEDBCCDPEQB-UWVGGRQHSA-N 1 0 163.220 0.734 40 0 ACABRO O[C@@H]1CCCC[C@H]1[NH2+]Cc1ncc[nH]1 52002539 351562104 /nfs/dbraw/zinc/56/21/04/351562104.db2.gz BKHCQXYFAGJHEY-RKDXNWHRSA-N 1 0 195.266 0.803 40 0 ACABRO O[C@@H]1CCCC[C@@H]1[NH2+]Cc1ncc[nH]1 52002542 351562157 /nfs/dbraw/zinc/56/21/57/351562157.db2.gz BKHCQXYFAGJHEY-DTWKUNHWSA-N 1 0 195.266 0.803 40 0 ACABRO O[C@H]1CCCC[C@H]1[NH2+]Cc1ncc[nH]1 52002534 351562356 /nfs/dbraw/zinc/56/23/56/351562356.db2.gz BKHCQXYFAGJHEY-BDAKNGLRSA-N 1 0 195.266 0.803 40 0 ACABRO O[C@H]1CCCC[C@@H]1[NH2+]Cc1ncc[nH]1 52002536 351562690 /nfs/dbraw/zinc/56/26/90/351562690.db2.gz BKHCQXYFAGJHEY-IUCAKERBSA-N 1 0 195.266 0.803 40 0 ACABRO O[C@H]1CCC[N@H+](CC2CCOCC2)C1 52175435 351563335 /nfs/dbraw/zinc/56/33/35/351563335.db2.gz JITWAZKWFXNCQS-NSHDSACASA-N 1 0 199.294 0.870 40 0 ACABRO OCCC[NH2+]CC1CCOCC1 52172082 351563618 /nfs/dbraw/zinc/56/36/18/351563618.db2.gz WWCSTSINJWEXSE-UHFFFAOYSA-N 1 0 173.256 0.385 40 0 ACABRO OC1CC[NH+](CC2CCOCC2)CC1 52175439 351563795 /nfs/dbraw/zinc/56/37/95/351563795.db2.gz FZXFOFLGSILCOJ-UHFFFAOYSA-N 1 0 199.294 0.870 40 0 ACABRO O[C@@H]1CCC[N@H+](CC2CCOCC2)C1 52175437 351563959 /nfs/dbraw/zinc/56/39/59/351563959.db2.gz JITWAZKWFXNCQS-LLVKDONJSA-N 1 0 199.294 0.870 40 0 ACABRO CC(C)(O)C[NH2+]C1CCC1 52209485 351564001 /nfs/dbraw/zinc/56/40/01/351564001.db2.gz KGFVRWLDPOVWJF-UHFFFAOYSA-N 1 0 143.230 0.899 40 0 ACABRO C[C@@H]1CN(c2nccs2)CC[NH2+]1 52783339 351567474 /nfs/dbraw/zinc/56/74/74/351567474.db2.gz SBBSBSJOPQYMFO-SSDOTTSWSA-N 1 0 183.280 0.941 40 0 ACABRO c1cnnc(N[C@H]2CC[NH2+]C2)c1 52831603 351569256 /nfs/dbraw/zinc/56/92/56/351569256.db2.gz QKFGSWLKXQZSRJ-ZETCQYMHSA-N 1 0 164.212 0.250 40 0 ACABRO CC(C)C(=O)N1CC[NH2+]C[C@@H]1C 54369992 351572184 /nfs/dbraw/zinc/57/21/84/351572184.db2.gz OZOSYPUCRXIOTA-QMMMGPOBSA-N 1 0 170.256 0.463 40 0 ACABRO C[C@@H]1C[NH2+]CCN1c1nccs1 54375240 351572422 /nfs/dbraw/zinc/57/24/22/351572422.db2.gz AZYDDZQCNPNEJB-SSDOTTSWSA-N 1 0 183.280 0.941 40 0 ACABRO C[C@@H]1C[NH2+]CCN1C(=O)C1CC1 54370292 351572822 /nfs/dbraw/zinc/57/28/22/351572822.db2.gz HIQXIRQXQGOPIO-SSDOTTSWSA-N 1 0 168.240 0.217 40 0 ACABRO CC(C)C(=O)N1CC[NH2+]C[C@H]1C 54369990 351572972 /nfs/dbraw/zinc/57/29/72/351572972.db2.gz OZOSYPUCRXIOTA-MRVPVSSYSA-N 1 0 170.256 0.463 40 0 ACABRO c1ncc(C[NH2+]C[C@H]2CCCO2)cn1 54766999 351574977 /nfs/dbraw/zinc/57/49/77/351574977.db2.gz MTYPVKMHLLQNMF-SNVBAGLBSA-N 1 0 193.250 0.745 40 0 ACABRO c1ncc(C[NH2+]C[C@@H]2CCCO2)cn1 54766998 351575010 /nfs/dbraw/zinc/57/50/10/351575010.db2.gz MTYPVKMHLLQNMF-JTQLQIEISA-N 1 0 193.250 0.745 40 0 ACABRO OCCC[NH2+]Cc1cncs1 54770358 351575184 /nfs/dbraw/zinc/57/51/84/351575184.db2.gz VFQPFGUNLHCZJR-UHFFFAOYSA-N 1 0 172.253 0.615 40 0 ACABRO c1ncc(C[NH2+]CC2CC2)cn1 54766845 351575530 /nfs/dbraw/zinc/57/55/30/351575530.db2.gz DRLAMXCFNSBLOH-UHFFFAOYSA-N 1 0 163.224 0.976 40 0 ACABRO OCC[NH2+]Cc1cncs1 54770450 351575677 /nfs/dbraw/zinc/57/56/77/351575677.db2.gz MURFLKLTLZMDGY-UHFFFAOYSA-N 1 0 158.226 0.225 40 0 ACABRO c1ncc(C[NH2+]C2CC2)cn1 54766818 351575697 /nfs/dbraw/zinc/57/56/97/351575697.db2.gz YFJMXBWZQNKSON-UHFFFAOYSA-N 1 0 149.197 0.729 40 0 ACABRO CC(C)C[C@@H]1CN(C)CC[NH2+]1 56894937 351577068 /nfs/dbraw/zinc/57/70/68/351577068.db2.gz WOYCNJCWZDPJKK-SECBINFHSA-N 1 0 156.273 0.936 40 0 ACABRO CCS(=O)(=O)C1CCC([NH3+])CC1 55143920 351577571 /nfs/dbraw/zinc/57/75/71/351577571.db2.gz DSNVUPJBUZXGFF-UHFFFAOYSA-N 1 0 191.296 0.691 40 0 ACABRO CC(C)C[C@H]1CN(C)CC[NH2+]1 56894940 351577715 /nfs/dbraw/zinc/57/77/15/351577715.db2.gz WOYCNJCWZDPJKK-VIFPVBQESA-N 1 0 156.273 0.936 40 0 ACABRO CN1[NH+]=C(N)C[C@@H]1C(F)(F)F 57347303 351578263 /nfs/dbraw/zinc/57/82/63/351578263.db2.gz HYOAGGSNVZHJHQ-GSVOUGTGSA-N 1 0 167.134 0.525 40 0 ACABRO C[C@@H]1CC[C@H](CO)[NH2+]1 57348539 351578341 /nfs/dbraw/zinc/57/83/41/351578341.db2.gz JMGBOXZFLWUSLH-PHDIDXHHSA-N 1 0 115.176 0.119 40 0 in-vitro ACABRO C[C@H]1CC([NH3+])(C(=O)[O-])C[C@H](C)[NH+]1C 57354465 351578435 /nfs/dbraw/zinc/57/84/35/351578435.db2.gz JCMXBRFASQJWQK-BQBZGAKWSA-N 1 0 186.255 0.271 40 0 ACABRO [NH3+]Cc1ccc(CO)nc1 57354537 351578475 /nfs/dbraw/zinc/57/84/75/351578475.db2.gz GUNNPKXFTYDNNN-UHFFFAOYSA-N 1 0 138.170 0.033 40 0 ACABRO CN1[NH+]=C(N)C[C@H]1C(F)(F)F 57347299 351578615 /nfs/dbraw/zinc/57/86/15/351578615.db2.gz HYOAGGSNVZHJHQ-VKHMYHEASA-N 1 0 167.134 0.525 40 0 ACABRO C[C@@H]1CC([NH3+])(C(=O)[O-])C[C@@H](C)[NH+]1C 57354466 351578643 /nfs/dbraw/zinc/57/86/43/351578643.db2.gz JCMXBRFASQJWQK-RNFRBKRXSA-N 1 0 186.255 0.271 40 0 ACABRO O=c1cccnn1CC1CC[NH2+]CC1 61403325 351582625 /nfs/dbraw/zinc/58/26/25/351582625.db2.gz XCKHMXNXGOWHIE-UHFFFAOYSA-N 1 0 193.250 0.243 40 0 ACABRO OCCC[NH2+][C@@H]1CCCSC1 61572190 351582904 /nfs/dbraw/zinc/58/29/04/351582904.db2.gz GHDBFSVZHUJWDP-MRVPVSSYSA-N 1 0 175.297 0.854 40 0 ACABRO O[C@H]1CC[N@@H+](C2CCCC2)C1 61708106 351583357 /nfs/dbraw/zinc/58/33/57/351583357.db2.gz BGHMBQDVMFINMV-VIFPVBQESA-N 1 0 155.241 0.996 40 0 ACABRO O[C@H]1CC[N@H+](CC2CC2)C1 61708282 351583716 /nfs/dbraw/zinc/58/37/16/351583716.db2.gz RHDBNZQLTMCVIW-QMMMGPOBSA-N 1 0 141.214 0.463 40 0 ACABRO O[C@@H]1CC[N@H+](CC2CCOCC2)C1 61708081 351583753 /nfs/dbraw/zinc/58/37/53/351583753.db2.gz UNSKGUCDNMNSIQ-SNVBAGLBSA-N 1 0 185.267 0.480 40 0 ACABRO O[C@@H]1CCN(c2cc[nH+]cc2)C1 61707443 351583834 /nfs/dbraw/zinc/58/38/34/351583834.db2.gz HHYWFIGUFNRYPN-SECBINFHSA-N 1 0 164.208 0.653 40 0 ACABRO O[C@H]1CCN(c2cc[nH+]cc2)C1 61707442 351583843 /nfs/dbraw/zinc/58/38/43/351583843.db2.gz HHYWFIGUFNRYPN-VIFPVBQESA-N 1 0 164.208 0.653 40 0 ACABRO O[C@@H]1CC[N@H+](CC2CC2)C1 61708283 351583848 /nfs/dbraw/zinc/58/38/48/351583848.db2.gz RHDBNZQLTMCVIW-MRVPVSSYSA-N 1 0 141.214 0.463 40 0 ACABRO O[C@H]1CC[N@H+](Cc2ccncc2)C1 61709127 351584040 /nfs/dbraw/zinc/58/40/40/351584040.db2.gz WLCOHESZBBNHPN-JTQLQIEISA-N 1 0 178.235 0.648 40 0 ACABRO O[C@H]1CC[N@H+](CC2CCOCC2)C1 61708082 351584079 /nfs/dbraw/zinc/58/40/79/351584079.db2.gz UNSKGUCDNMNSIQ-JTQLQIEISA-N 1 0 185.267 0.480 40 0 ACABRO O[C@@H]1CC[N@H+](Cc2ccncc2)C1 61709128 351584093 /nfs/dbraw/zinc/58/40/93/351584093.db2.gz WLCOHESZBBNHPN-SNVBAGLBSA-N 1 0 178.235 0.648 40 0 ACABRO CC(C)CC(=O)N1CC[NH2+][C@H](C)C1 62567014 351587117 /nfs/dbraw/zinc/58/71/17/351587117.db2.gz LHRIUZVIKDLLPN-SECBINFHSA-N 1 0 184.283 0.853 40 0 ACABRO CC(C)C(=O)N1CC[NH2+][C@H](C)C1 62566477 351587459 /nfs/dbraw/zinc/58/74/59/351587459.db2.gz XSBRBYQQZMDLOU-MRVPVSSYSA-N 1 0 170.256 0.463 40 0 ACABRO CC(C)C(=O)N1CC[NH2+][C@@H](C)C1 62566478 351587959 /nfs/dbraw/zinc/58/79/59/351587959.db2.gz XSBRBYQQZMDLOU-QMMMGPOBSA-N 1 0 170.256 0.463 40 0 ACABRO C[C@@H]1CN(C(=O)c2ccco2)CC[NH2+]1 62567768 351588753 /nfs/dbraw/zinc/58/87/53/351588753.db2.gz HCSDYDJYVLRACX-MRVPVSSYSA-N 1 0 194.234 0.714 40 0 ACABRO C[C@@H]1C[C@@H](O)Nc2[nH+]c(N)ccc21 62720645 351589673 /nfs/dbraw/zinc/58/96/73/351589673.db2.gz JJJNUADTWIIIAU-SVGQVSJJSA-N 1 0 179.223 0.901 40 0 ACABRO C[C@@H]1C[C@H](O)Nc2[nH+]c(N)ccc21 62720639 351589745 /nfs/dbraw/zinc/58/97/45/351589745.db2.gz JJJNUADTWIIIAU-XRGYYRRGSA-N 1 0 179.223 0.901 40 0 ACABRO CC(C)C[NH2+]Cc1cnc(N)nc1 62717371 351590033 /nfs/dbraw/zinc/59/00/33/351590033.db2.gz XIVGRFSTGNVCTD-UHFFFAOYSA-N 1 0 180.255 0.804 40 0 ACABRO C[C@@H]1CC[C@@H](N(C)C)C[NH2+]1 62948604 351590807 /nfs/dbraw/zinc/59/08/07/351590807.db2.gz DUAQLYZIXCQCFG-HTQZYQBOSA-N 1 0 142.246 0.689 40 0 ACABRO C[C@@H]1CC[C@H](N(C)C)C[NH2+]1 62948602 351590994 /nfs/dbraw/zinc/59/09/94/351590994.db2.gz DUAQLYZIXCQCFG-SFYZADRCSA-N 1 0 142.246 0.689 40 0 ACABRO OC[C@H]1CCC[N@@H+]2CCC[C@H]12 64624758 351591451 /nfs/dbraw/zinc/59/14/51/351591451.db2.gz DATGBSBEMJWBMW-RKDXNWHRSA-N 1 0 155.241 0.853 40 0 in-vitro ACABRO OCCC[NH+]1C2CCC1CC2 64874284 351592252 /nfs/dbraw/zinc/59/22/52/351592252.db2.gz KQZDEJLQYMEISF-UHFFFAOYSA-N 1 0 155.241 0.996 40 0 ACABRO O=C1Nc2ccccc2[C@H]2C[NH2+]C[C@@H]12 66354622 351594074 /nfs/dbraw/zinc/59/40/74/351594074.db2.gz SVVRUBYEHXZLPQ-RKDXNWHRSA-N 1 0 188.230 0.942 40 0 ACABRO O=C1Nc2ccccc2[C@@H]2C[NH2+]C[C@@H]12 66354620 351594097 /nfs/dbraw/zinc/59/40/97/351594097.db2.gz SVVRUBYEHXZLPQ-DTWKUNHWSA-N 1 0 188.230 0.942 40 0 ACABRO O=C1Nc2ccccc2[C@@H]2C[NH2+]C[C@H]12 66354616 351594506 /nfs/dbraw/zinc/59/45/06/351594506.db2.gz SVVRUBYEHXZLPQ-IUCAKERBSA-N 1 0 188.230 0.942 40 0 ACABRO [NH3+]Cc1cn(C2CCOCC2)nn1 68958203 351596127 /nfs/dbraw/zinc/59/61/27/351596127.db2.gz NPNNXLZXOYJJIV-UHFFFAOYSA-N 1 0 182.227 0.088 40 0 ACABRO OC1CC[NH+](C2CCOCC2)CC1 68958080 351596285 /nfs/dbraw/zinc/59/62/85/351596285.db2.gz RXXMAUOSUBBWGR-UHFFFAOYSA-N 1 0 185.267 0.622 40 0 ACABRO C[C@@H]1C[C@H](C[NH3+])CCO1 69857845 351600530 /nfs/dbraw/zinc/60/05/30/351600530.db2.gz KNCAVDCDYJAUJB-RNFRBKRXSA-N 1 0 129.203 0.760 40 0 in-vitro ACABRO C[C@@H]1C[C@@H](C[NH3+])CCO1 69857852 351600943 /nfs/dbraw/zinc/60/09/43/351600943.db2.gz KNCAVDCDYJAUJB-RQJHMYQMSA-N 1 0 129.203 0.760 40 0 in-vitro ACABRO CC(C)CN1CCC[C@@H]([NH3+])C1=O 70061701 351601552 /nfs/dbraw/zinc/60/15/52/351601552.db2.gz CCAJCZITWZQIEL-MRVPVSSYSA-N 1 0 170.256 0.592 40 0 ACABRO C[C@@H](c1cnccn1)N1CC[NH2+]CC1 70026255 351601672 /nfs/dbraw/zinc/60/16/72/351601672.db2.gz WBQINRUQGMXCTO-VIFPVBQESA-N 1 0 192.266 0.443 40 0 ACABRO C[C@@H](c1cnccn1)N(C)CC[NH3+] 70026301 351601860 /nfs/dbraw/zinc/60/18/60/351601860.db2.gz SAYZQEBFCXJWOD-QMMMGPOBSA-N 1 0 180.255 0.428 40 0 ACABRO CC(C)CN1CCC[C@H]([NH3+])C1=O 70061700 351602081 /nfs/dbraw/zinc/60/20/81/351602081.db2.gz CCAJCZITWZQIEL-QMMMGPOBSA-N 1 0 170.256 0.592 40 0 ACABRO CC(C)C(=O)NC1CC[NH+](C)CC1 70224657 351603169 /nfs/dbraw/zinc/60/31/69/351603169.db2.gz SVRLAYZGICCCEC-UHFFFAOYSA-N 1 0 184.283 0.853 40 0 ACABRO C[C@@](N)(C[NH3+])c1cccs1 70453211 351603853 /nfs/dbraw/zinc/60/38/53/351603853.db2.gz UPCDKOIYTVQKMQ-SSDOTTSWSA-N 1 0 156.254 0.881 40 0 ACABRO C[C@@H]1CSC2=C(C[NH2+]CC2)[C@@H]1O 71256262 351609291 /nfs/dbraw/zinc/60/92/91/351609291.db2.gz BSCBDNQTXGVUDT-HZGVNTEJSA-N 1 0 185.292 0.978 40 0 ACABRO C[C@@H]1CSC2=C(C[NH2+]CC2)[C@H]1O 71256265 351609725 /nfs/dbraw/zinc/60/97/25/351609725.db2.gz BSCBDNQTXGVUDT-MUWHJKNJSA-N 1 0 185.292 0.978 40 0 ACABRO C[C@@](O)(C[NH3+])c1ccncc1 71494334 351612005 /nfs/dbraw/zinc/61/20/05/351612005.db2.gz SELAQYSVQSAABE-MRVPVSSYSA-N 1 0 152.197 0.248 40 0 ACABRO C[C@@](O)(C[NH3+])c1cccnc1 71494346 351612003 /nfs/dbraw/zinc/61/20/03/351612003.db2.gz BGVQBXUOCRUYHK-MRVPVSSYSA-N 1 0 152.197 0.248 40 0 ACABRO OCc1cc2c([nH]1)CC[NH2+]C2 72206956 351615538 /nfs/dbraw/zinc/61/55/38/351615538.db2.gz ZMDVUITXIJKTIJ-UHFFFAOYSA-N 1 0 152.197 0.153 40 0 ACABRO CC[C@@H](C)[C@H](C[NH3+])CO 72210238 351616457 /nfs/dbraw/zinc/61/64/57/351616457.db2.gz WBHVSOMGZMDOHJ-RNFRBKRXSA-N 1 0 131.219 0.600 40 0 ACABRO O[C@@H]1CC[N@H+](Cc2cncs2)C1 72203722 351616120 /nfs/dbraw/zinc/61/61/20/351616120.db2.gz ILMHVKMFIHYGJQ-SSDOTTSWSA-N 1 0 184.264 0.710 40 0 ACABRO C[C@@H]1CN(Cc2cncs2)CC[NH2+]1 72203318 351616147 /nfs/dbraw/zinc/61/61/47/351616147.db2.gz YULFUWBRVDLQQP-MRVPVSSYSA-N 1 0 197.307 0.937 40 0 ACABRO O[C@H]1CC[N@H+](Cc2cncs2)C1 72203721 351616191 /nfs/dbraw/zinc/61/61/91/351616191.db2.gz ILMHVKMFIHYGJQ-ZETCQYMHSA-N 1 0 184.264 0.710 40 0 ACABRO C[C@@H]1C[NH2+]CCN1Cc1cncs1 72203316 351616202 /nfs/dbraw/zinc/61/62/02/351616202.db2.gz LTCWXQWDPXVIGY-MRVPVSSYSA-N 1 0 197.307 0.937 40 0 ACABRO CC[C@@H](C)[C@@H](C[NH3+])CO 72210236 351616738 /nfs/dbraw/zinc/61/67/38/351616738.db2.gz WBHVSOMGZMDOHJ-RQJHMYQMSA-N 1 0 131.219 0.600 40 0 ACABRO C[C@@H]1C[C@@H]1C[N@@H+]1CCCNCC1 72209957 351616844 /nfs/dbraw/zinc/61/68/44/351616844.db2.gz UFTQHKQJHVWNQM-NXEZZACHSA-N 1 0 168.284 0.938 40 0 ACABRO C[C@@H]1C[C@H]1C[N@@H+]1CCCNCC1 72209959 351617158 /nfs/dbraw/zinc/61/71/58/351617158.db2.gz UFTQHKQJHVWNQM-ZJUUUORDSA-N 1 0 168.284 0.938 40 0 ACABRO c1ncc([C@H]2C[NH2+]CCO2)o1 72344485 351619655 /nfs/dbraw/zinc/61/96/55/351619655.db2.gz WNDUWFYHYQMNMA-ZCFIWIBFSA-N 1 0 154.169 0.336 40 0 ACABRO c1ncc([C@@H]2C[NH2+]CCO2)o1 72344484 351619996 /nfs/dbraw/zinc/61/99/96/351619996.db2.gz WNDUWFYHYQMNMA-LURJTMIESA-N 1 0 154.169 0.336 40 0 ACABRO CC(C)C[NH+]1CCC(NN)CC1 73652848 351620059 /nfs/dbraw/zinc/62/00/59/351620059.db2.gz OZZPCLMSUOBSKC-UHFFFAOYSA-N 1 0 171.288 0.570 40 0 ACABRO OCC[N@@H+]1CCC[C@H](c2cc[nH]n2)C1 72381318 351620105 /nfs/dbraw/zinc/62/01/05/351620105.db2.gz FBYOLNMMGCRLEJ-VIFPVBQESA-N 1 0 195.266 0.581 40 0 ACABRO OCC[N@@H+]1CCC[C@@H](c2cc[nH]n2)C1 72381317 351620114 /nfs/dbraw/zinc/62/01/14/351620114.db2.gz FBYOLNMMGCRLEJ-SECBINFHSA-N 1 0 195.266 0.581 40 0 ACABRO C[N@@H+]1CCC[C@@H](C(=O)N2CCCC2)C1 78578435 351626857 /nfs/dbraw/zinc/62/68/57/351626857.db2.gz NTCLMPAEXRMTBH-SNVBAGLBSA-N 1 0 196.294 0.951 40 0 ACABRO C[N@@H+]1CCC[C@H](C(=O)N2CCCC2)C1 78578432 351627626 /nfs/dbraw/zinc/62/76/26/351627626.db2.gz NTCLMPAEXRMTBH-JTQLQIEISA-N 1 0 196.294 0.951 40 0 ACABRO CN1CC[NH2+][C@H]2CCC[C@@H]21 78685867 351628237 /nfs/dbraw/zinc/62/82/37/351628237.db2.gz JRAKMXXJYQPVKX-YUMQZZPRSA-N 1 0 140.230 0.443 40 0 ACABRO Oc1ccc([C@@H]2CC[NH2+]C[C@H]2O)cc1 79036602 351628321 /nfs/dbraw/zinc/62/83/21/351628321.db2.gz CWQAJUGYGJZUFG-WDEREUQCSA-N 1 0 193.246 0.830 40 0 ACABRO CN1CC[NH2+][C@@H]2CCC[C@@H]21 78685868 351628636 /nfs/dbraw/zinc/62/86/36/351628636.db2.gz JRAKMXXJYQPVKX-SFYZADRCSA-N 1 0 140.230 0.443 40 0 ACABRO CC(C)C[C@H]1COC(N)=[NH+]1 78724563 351628803 /nfs/dbraw/zinc/62/88/03/351628803.db2.gz RNWLMLQZIFLCSQ-LURJTMIESA-N 1 0 142.202 0.746 40 0 ACABRO OCC[NH2+]Cc1cnc(Cl)s1 79421953 351629231 /nfs/dbraw/zinc/62/92/31/351629231.db2.gz SMNPZOYTHHYXFR-UHFFFAOYSA-N 1 0 192.671 0.878 40 0 ACABRO C[C@@H](c1ccccn1)N(C)C(=O)C[NH3+] 79421789 351629355 /nfs/dbraw/zinc/62/93/55/351629355.db2.gz YEPWPRRFGHWWQZ-QMMMGPOBSA-N 1 0 193.250 0.560 40 0 ACABRO OC[C@@H]1C[NH2+]C[C@@H]1C(F)(F)F 79571436 351629422 /nfs/dbraw/zinc/62/94/22/351629422.db2.gz FTCZDLFPXLYLEE-WHFBIAKZSA-N 1 0 169.146 0.377 40 0 ACABRO C[C@@H](c1nccs1)N(C)C(=O)C[NH3+] 79436234 351629709 /nfs/dbraw/zinc/62/97/09/351629709.db2.gz WWYOWGNATOFJHG-LURJTMIESA-N 1 0 199.279 0.621 40 0 ACABRO OC[C@@H]1C[NH2+]C[C@H]1C(F)(F)F 79571434 351630132 /nfs/dbraw/zinc/63/01/32/351630132.db2.gz FTCZDLFPXLYLEE-CRCLSJGQSA-N 1 0 169.146 0.377 40 0 ACABRO OCC[NH2+]Cc1ccc(Cl)nn1 79422371 351630325 /nfs/dbraw/zinc/63/03/25/351630325.db2.gz OUDOCJIHJPSPIV-UHFFFAOYSA-N 1 0 187.630 0.212 40 0 ACABRO CNC(=O)[C@H]1CCCCC[NH2+]1 80992981 351632184 /nfs/dbraw/zinc/63/21/84/351632184.db2.gz PASILFYXESXLRH-SSDOTTSWSA-N 1 0 156.229 0.265 40 0 ACABRO O=C(NC1CC1)[C@H]1CCCCC[NH2+]1 80992965 351632195 /nfs/dbraw/zinc/63/21/95/351632195.db2.gz JXVPTMXUGKVQEF-SECBINFHSA-N 1 0 182.267 0.797 40 0 ACABRO CNC(=O)[C@@H]1CCCCC[NH2+]1 80992979 351632266 /nfs/dbraw/zinc/63/22/66/351632266.db2.gz PASILFYXESXLRH-ZETCQYMHSA-N 1 0 156.229 0.265 40 0 ACABRO O=C(NC1CC1)[C@@H]1CCCCC[NH2+]1 80992966 351632459 /nfs/dbraw/zinc/63/24/59/351632459.db2.gz JXVPTMXUGKVQEF-VIFPVBQESA-N 1 0 182.267 0.797 40 0 ACABRO CN(C)C(=O)[C@H]1CCCCC[NH2+]1 81012996 351632726 /nfs/dbraw/zinc/63/27/26/351632726.db2.gz YDFHOZUUROPJNZ-MRVPVSSYSA-N 1 0 170.256 0.607 40 0 ACABRO C[C@@H]1C[C@@H](CCO)CC[NH2+]1 81970496 351634206 /nfs/dbraw/zinc/63/42/06/351634206.db2.gz ZIJIREYONGUZEY-HTQZYQBOSA-N 1 0 143.230 0.757 40 0 ACABRO C[C@@H]1C[C@H](CCO)CC[NH2+]1 81970492 351634285 /nfs/dbraw/zinc/63/42/85/351634285.db2.gz ZIJIREYONGUZEY-SFYZADRCSA-N 1 0 143.230 0.757 40 0 ACABRO CC(C)(O)C[NH2+]CC1CCOCC1 82544597 351639452 /nfs/dbraw/zinc/63/94/52/351639452.db2.gz PXGIEPXPOZEUPU-UHFFFAOYSA-N 1 0 187.283 0.774 40 0 ACABRO CC[C@H](C[NH3+])S(=O)(=O)CC 82790049 351641141 /nfs/dbraw/zinc/64/11/41/351641141.db2.gz KRYNYICGYDRBNW-ZCFIWIBFSA-N 1 0 165.258 0.158 40 0 ACABRO CC[C@@H](C[NH3+])S(=O)(=O)CC 82790048 351641698 /nfs/dbraw/zinc/64/16/98/351641698.db2.gz KRYNYICGYDRBNW-LURJTMIESA-N 1 0 165.258 0.158 40 0 ACABRO c1cnnc([C@@H]2CC[NH2+]CCO2)c1 82871438 351642124 /nfs/dbraw/zinc/64/21/24/351642124.db2.gz JZOFAQMVQQBHKC-VIFPVBQESA-N 1 0 179.223 0.528 40 0 ACABRO c1cnnc([C@H]2CC[NH2+]C2)c1 82840253 351642221 /nfs/dbraw/zinc/64/22/21/351642221.db2.gz KSRWKOAMFZVBQA-ZETCQYMHSA-N 1 0 149.197 0.554 40 0 ACABRO c1cnnc([C@@H]2CC[NH2+]C2)c1 82840251 351642350 /nfs/dbraw/zinc/64/23/50/351642350.db2.gz KSRWKOAMFZVBQA-SSDOTTSWSA-N 1 0 149.197 0.554 40 0 ACABRO c1cnc([C@H]2CC[NH2+]CCO2)cn1 82871455 351642383 /nfs/dbraw/zinc/64/23/83/351642383.db2.gz XRMFUGWPWNBPQS-SECBINFHSA-N 1 0 179.223 0.528 40 0 ACABRO c1cnnc([C@@H]2CCC[NH2+]2)c1 82840247 351642416 /nfs/dbraw/zinc/64/24/16/351642416.db2.gz WIWDHRPDWNOQOJ-ZETCQYMHSA-N 1 0 149.197 0.901 40 0 ACABRO c1cnnc([C@H]2CCC[NH2+]2)c1 82840249 351642441 /nfs/dbraw/zinc/64/24/41/351642441.db2.gz WIWDHRPDWNOQOJ-SSDOTTSWSA-N 1 0 149.197 0.901 40 0 ACABRO c1cc([C@H]2CC[NH2+]CCO2)ncn1 82871427 351642474 /nfs/dbraw/zinc/64/24/74/351642474.db2.gz VQEWAIWIYGHBKP-SECBINFHSA-N 1 0 179.223 0.528 40 0 ACABRO c1cc([C@@H]2CC[NH2+]CCO2)ncn1 82871426 351642527 /nfs/dbraw/zinc/64/25/27/351642527.db2.gz VQEWAIWIYGHBKP-VIFPVBQESA-N 1 0 179.223 0.528 40 0 ACABRO C[C@@](O)(C[NH3+])C1CCC1 82836571 351642608 /nfs/dbraw/zinc/64/26/08/351642608.db2.gz XWXWGCBUWGYOKT-SSDOTTSWSA-N 1 0 129.203 0.496 40 0 ACABRO c1ncc([C@@H]2CC[NH2+]CCO2)cn1 82871353 351642703 /nfs/dbraw/zinc/64/27/03/351642703.db2.gz NJNAGFVOOHECHL-VIFPVBQESA-N 1 0 179.223 0.528 40 0 ACABRO C[C@@]([NH3+])(CO)COC1CCC1 82898663 351643533 /nfs/dbraw/zinc/64/35/33/351643533.db2.gz WQADKERGEKNYIA-MRVPVSSYSA-N 1 0 159.229 0.265 40 0 ACABRO C[C@@]1(C(F)(F)F)C[NH2+]C[C@@H]1CO 83294607 351644134 /nfs/dbraw/zinc/64/41/34/351644134.db2.gz HLUKLYHUWNIYHM-PHDIDXHHSA-N 1 0 183.173 0.767 40 0 ACABRO C[C@@]1(C(F)(F)F)C[NH2+]C[C@H]1CO 83294610 351644633 /nfs/dbraw/zinc/64/46/33/351644633.db2.gz HLUKLYHUWNIYHM-NTSWFWBYSA-N 1 0 183.173 0.767 40 0 ACABRO C[C@@H]1C[NH2+]C[C@]1(CO)C(F)(F)F 83332805 351645128 /nfs/dbraw/zinc/64/51/28/351645128.db2.gz FRPZUZZPIMLHSV-PHDIDXHHSA-N 1 0 183.173 0.767 40 0 ACABRO C[C@@H]1C[NH2+]C[C@@]1(CO)C(F)(F)F 83332803 351645563 /nfs/dbraw/zinc/64/55/63/351645563.db2.gz FRPZUZZPIMLHSV-RITPCOANSA-N 1 0 183.173 0.767 40 0 ACABRO CC(C)CC(=O)N1C[C@@H]2C[NH2+]C[C@@H]2C1 83824250 351647474 /nfs/dbraw/zinc/64/74/74/351647474.db2.gz CSCVAYSWCBJUGJ-AOOOYVTPSA-N 1 0 196.294 0.710 40 0 ACABRO c1cc(C[C@@H]2C[NH2+]CCO2)ccn1 83963958 351648198 /nfs/dbraw/zinc/64/81/98/351648198.db2.gz CHZMFVJBVUYAPZ-SNVBAGLBSA-N 1 0 178.235 0.613 40 0 ACABRO CC(C)CN1CCC[C@@H](C[NH3+])C1=O 83965175 351648205 /nfs/dbraw/zinc/64/82/05/351648205.db2.gz FTKLEZQIYCWRJZ-VIFPVBQESA-N 1 0 184.283 0.840 40 0 ACABRO CC(C)CN1CCC[C@H](C[NH3+])C1=O 83965172 351648322 /nfs/dbraw/zinc/64/83/22/351648322.db2.gz FTKLEZQIYCWRJZ-SECBINFHSA-N 1 0 184.283 0.840 40 0 ACABRO c1ccc(C[C@H]2C[NH2+]CCO2)nc1 83963955 351648718 /nfs/dbraw/zinc/64/87/18/351648718.db2.gz RPNRCILVPZBXOS-JTQLQIEISA-N 1 0 178.235 0.613 40 0 ACABRO C[C@@H]1CC[C@@H](C[NH3+])C(=O)N1C 83962684 351648803 /nfs/dbraw/zinc/64/88/03/351648803.db2.gz PYGYPCFSKAMTSN-RQJHMYQMSA-N 1 0 156.229 0.202 40 0 ACABRO c1ccc(C[C@@H]2C[NH2+]CCO2)nc1 83963954 351648918 /nfs/dbraw/zinc/64/89/18/351648918.db2.gz RPNRCILVPZBXOS-SNVBAGLBSA-N 1 0 178.235 0.613 40 0 ACABRO C[C@@H]1CC[C@H](C[NH3+])C(=O)N1C 83962682 351648994 /nfs/dbraw/zinc/64/89/94/351648994.db2.gz PYGYPCFSKAMTSN-RNFRBKRXSA-N 1 0 156.229 0.202 40 0 ACABRO c1ncc2nc([C@@H]3CCC[NH2+]3)[nH]c2n1 84252529 351649354 /nfs/dbraw/zinc/64/93/54/351649354.db2.gz FAPKOHUHASUGMB-LURJTMIESA-N 1 0 189.222 0.777 40 0 ACABRO c1ncc2nc([C@H]3CCC[NH2+]3)[nH]c2n1 84252533 351649906 /nfs/dbraw/zinc/64/99/06/351649906.db2.gz FAPKOHUHASUGMB-ZCFIWIBFSA-N 1 0 189.222 0.777 40 0 ACABRO C[C@@H](OCC[NH3+])C1CC1 85393881 351653937 /nfs/dbraw/zinc/65/39/37/351653937.db2.gz PZTJRLWYRJHCGK-ZCFIWIBFSA-N 1 0 129.203 0.760 40 0 ACABRO CC(C)(C)OC(=O)COCC[NH3+] 86433943 351655124 /nfs/dbraw/zinc/65/51/24/351655124.db2.gz OTVFRZJXVQDULI-UHFFFAOYSA-N 1 0 175.228 0.303 40 0 ACABRO C[C@@H]1[NH2+]CCC[C@@H]1C(=O)N1CCCC1 87121800 351659097 /nfs/dbraw/zinc/65/90/97/351659097.db2.gz XDJUBZAIHGLHHP-UWVGGRQHSA-N 1 0 196.294 0.997 40 0 ACABRO C[C@@H]1[NH2+]CCC[C@H]1C(=O)N1CCCC1 87121791 351659128 /nfs/dbraw/zinc/65/91/28/351659128.db2.gz XDJUBZAIHGLHHP-VHSXEESVSA-N 1 0 196.294 0.997 40 0 ACABRO OC[C@H]1C[C@H](C(F)(F)F)C[NH2+]1 88613764 351662377 /nfs/dbraw/zinc/66/23/77/351662377.db2.gz TYOZTYVVWHZEFK-CRCLSJGQSA-N 1 0 169.146 0.519 40 0 ACABRO CN1CC[NH2+][C@H]2CCCC[C@H]21 90505105 351665540 /nfs/dbraw/zinc/66/55/40/351665540.db2.gz YKNDCKWOYKGTBO-DTWKUNHWSA-N 1 0 154.257 0.833 40 0 ACABRO C[C@@H]1CC[NH2+]C[C@@H]1F 95218374 351669766 /nfs/dbraw/zinc/66/97/66/351669766.db2.gz AJTJCPRPZUUJPS-RITPCOANSA-N 1 0 117.167 0.954 40 0 in-vitro ACABRO c1ccc([C@@H]2C[NH2+]CCN2)nc1 95642268 351670866 /nfs/dbraw/zinc/67/08/66/351670866.db2.gz UGHMAQBZWONQLH-VIFPVBQESA-N 1 0 163.224 0.316 40 0 ACABRO c1ccc([C@H]2C[NH2+]CCN2)nc1 95642269 351670918 /nfs/dbraw/zinc/67/09/18/351670918.db2.gz UGHMAQBZWONQLH-SECBINFHSA-N 1 0 163.224 0.316 40 0 ACABRO CCS(=O)(=O)C[C@H]1CCCC[NH2+]1 95908560 351675369 /nfs/dbraw/zinc/67/53/69/351675369.db2.gz QVCCHPXJWSTUGF-MRVPVSSYSA-N 1 0 191.296 0.563 40 0 ACABRO CCS(=O)(=O)C[C@@H]1CCCC[NH2+]1 95908559 351675380 /nfs/dbraw/zinc/67/53/80/351675380.db2.gz QVCCHPXJWSTUGF-QMMMGPOBSA-N 1 0 191.296 0.563 40 0 ACABRO C1COCC2(CSC2)[NH2+]1 96028366 351678555 /nfs/dbraw/zinc/67/85/55/351678555.db2.gz HWUOLNZXEPXFAQ-UHFFFAOYSA-N 1 0 145.227 0.092 40 0 ACABRO CC[C@@H](C)N1CCOC2(C[NH2+]C2)C1 96050994 351679254 /nfs/dbraw/zinc/67/92/54/351679254.db2.gz DLKCZGZIXJFTFR-SECBINFHSA-N 1 0 184.283 0.459 40 0 ACABRO CCO[C@H]1CO[C@@]2(CCC[NH2+]C2)C1 96223532 351679316 /nfs/dbraw/zinc/67/93/16/351679316.db2.gz GHZKZEAEMVCGMR-ZJUUUORDSA-N 1 0 185.267 0.934 40 0 ACABRO CC(C)C[N@@H+]1C[C@@H]2CON[C@@H]2C1 96054677 351679386 /nfs/dbraw/zinc/67/93/86/351679386.db2.gz HMOHEDLKZLBLQH-RKDXNWHRSA-N 1 0 170.256 0.478 40 0 ACABRO CC(C)C[N@H+]1C[C@H]2NOC[C@@H]2C1 96054678 351679411 /nfs/dbraw/zinc/67/94/11/351679411.db2.gz HMOHEDLKZLBLQH-DTWKUNHWSA-N 1 0 170.256 0.478 40 0 ACABRO CC(C)C(=O)N1C[C@H]2CCC[NH2+][C@H]2C1 96268808 351679438 /nfs/dbraw/zinc/67/94/38/351679438.db2.gz ZWWMMGWARKFOJP-ZJUUUORDSA-N 1 0 196.294 0.853 40 0 ACABRO C[C@@H]1C[C@@H]1C(=O)N1C[C@H]2CC[NH2+][C@H]2C1 96054085 351679464 /nfs/dbraw/zinc/67/94/64/351679464.db2.gz VPBJOVRGZOHRMC-IMSYWVGJSA-N 1 0 194.278 0.463 40 0 ACABRO CCO[C@H]1CO[C@]2(CCC[NH2+]C2)C1 96223529 351679506 /nfs/dbraw/zinc/67/95/06/351679506.db2.gz GHZKZEAEMVCGMR-NXEZZACHSA-N 1 0 185.267 0.934 40 0 ACABRO CCOCc1ncn2c1C[NH2+]CC2 96260207 351679530 /nfs/dbraw/zinc/67/95/30/351679530.db2.gz KJEMRVRECSQHEZ-UHFFFAOYSA-N 1 0 181.239 0.523 40 0 ACABRO CCO[C@@H]1C[C@H]2CNCC[N@@H+]2C1 96249529 351679679 /nfs/dbraw/zinc/67/96/79/351679679.db2.gz GYBVNHYKISYTJC-DTWKUNHWSA-N 1 0 170.256 0.069 40 0 ACABRO CC(C)C[N@@H+]1C[C@@H]2CNC[C@H](C1)O2 96252592 351679782 /nfs/dbraw/zinc/67/97/82/351679782.db2.gz AJFZISMRTXXPRW-AOOOYVTPSA-N 1 0 184.283 0.315 40 0 ACABRO CC(C)C(=O)N1CCC[C@]12CC[NH2+]C2 96203061 351679811 /nfs/dbraw/zinc/67/98/11/351679811.db2.gz XMYUWPKIRQKYKP-LLVKDONJSA-N 1 0 196.294 0.997 40 0 ACABRO C[C@@H]1C[C@H]1C(=O)N1C[C@H]2CC[NH2+][C@H]2C1 96054087 351679832 /nfs/dbraw/zinc/67/98/32/351679832.db2.gz VPBJOVRGZOHRMC-KYXWUPHJSA-N 1 0 194.278 0.463 40 0 ACABRO OC[C@@H]1C[C@H]1C[NH+]1CCCC1 96509339 351680320 /nfs/dbraw/zinc/68/03/20/351680320.db2.gz WPYBEZMKMDTWEN-IUCAKERBSA-N 1 0 155.241 0.711 40 0 ACABRO OC[C@H]1C[C@@H]1C[NH+]1CCCC1 96509338 351680358 /nfs/dbraw/zinc/68/03/58/351680358.db2.gz WPYBEZMKMDTWEN-RKDXNWHRSA-N 1 0 155.241 0.711 40 0 ACABRO c1cc(OC2CC3(C[NH2+]C3)C2)ncn1 96509163 351680467 /nfs/dbraw/zinc/68/04/67/351680467.db2.gz ZPFBJAQYQGJKGK-UHFFFAOYSA-N 1 0 191.234 0.607 40 0 ACABRO OC[C@H]1C[C@H]1C[NH+]1CCCC1 96509337 351680811 /nfs/dbraw/zinc/68/08/11/351680811.db2.gz WPYBEZMKMDTWEN-DTWKUNHWSA-N 1 0 155.241 0.711 40 0 ACABRO C[C@@](N)(C[NH3+])c1ccncc1 96509470 351680871 /nfs/dbraw/zinc/68/08/71/351680871.db2.gz CCJNSBZSKFASSY-MRVPVSSYSA-N 1 0 151.213 0.214 40 0 ACABRO O[C@@H]1CC[NH2+]C[C@@H]1C(F)(F)F 96509887 351681379 /nfs/dbraw/zinc/68/13/79/351681379.db2.gz CDIYUKFVPHWMAF-CRCLSJGQSA-N 1 0 169.146 0.519 40 0 ACABRO O[C@H]1CC[NH2+]C[C@@H]1C(F)(F)F 96509889 351681418 /nfs/dbraw/zinc/68/14/18/351681418.db2.gz CDIYUKFVPHWMAF-WHFBIAKZSA-N 1 0 169.146 0.519 40 0 ACABRO O[C@@H]1CC[NH2+]C[C@H]1C(F)(F)F 96509888 351681586 /nfs/dbraw/zinc/68/15/86/351681586.db2.gz CDIYUKFVPHWMAF-RFZPGFLSSA-N 1 0 169.146 0.519 40 0 ACABRO CCO[C@H]1C[C@@H]2CNCC[N@@H+]2C1 96511338 351681728 /nfs/dbraw/zinc/68/17/28/351681728.db2.gz GYBVNHYKISYTJC-BDAKNGLRSA-N 1 0 170.256 0.069 40 0 ACABRO CCO[C@H]1C[C@H]2CNCC[N@@H+]2C1 96511339 351681773 /nfs/dbraw/zinc/68/17/73/351681773.db2.gz GYBVNHYKISYTJC-IUCAKERBSA-N 1 0 170.256 0.069 40 0 ACABRO CCS(=O)(=O)C1(C[NH3+])CCC1 96510056 351681853 /nfs/dbraw/zinc/68/18/53/351681853.db2.gz MQFLULMEOHEBCG-UHFFFAOYSA-N 1 0 177.269 0.303 40 0 ACABRO O[C@H]1CC[NH2+]C[C@H]1C(F)(F)F 96509890 351681856 /nfs/dbraw/zinc/68/18/56/351681856.db2.gz CDIYUKFVPHWMAF-UHNVWZDZSA-N 1 0 169.146 0.519 40 0 ACABRO CCO[C@@H]1C[C@@H]2CNCC[N@@H+]2C1 96511337 351681858 /nfs/dbraw/zinc/68/18/58/351681858.db2.gz GYBVNHYKISYTJC-RKDXNWHRSA-N 1 0 170.256 0.069 40 0 ACABRO CCS(=O)(=O)C[C@H]1CCC[NH2+]1 96524714 351682295 /nfs/dbraw/zinc/68/22/95/351682295.db2.gz GXSYAEDKLRDAQP-SSDOTTSWSA-N 1 0 177.269 0.173 40 0 ACABRO CCOc1cnc(C[NH3+])nc1 96528200 351682383 /nfs/dbraw/zinc/68/23/83/351682383.db2.gz YODAYKQFHAPURX-UHFFFAOYSA-N 1 0 153.185 0.334 40 0 ACABRO C[C@@H]([C@H]([NH3+])C(C)(C)C)S(C)(=O)=O 96524803 351682432 /nfs/dbraw/zinc/68/24/32/351682432.db2.gz NGTWJDXWICVFSN-BQBZGAKWSA-N 1 0 193.312 0.793 40 0 ACABRO C[C@@H]1CC[C@H]1C[NH2+]CCO 96526528 351682533 /nfs/dbraw/zinc/68/25/33/351682533.db2.gz ASADLXZAHATDMM-SFYZADRCSA-N 1 0 143.230 0.614 40 0 ACABRO C[C@@H]([C@@H]([NH3+])C1CC1)S(C)(=O)=O 96524809 351682593 /nfs/dbraw/zinc/68/25/93/351682593.db2.gz GNTXEGLLXMSUOA-CAHLUQPWSA-N 1 0 177.269 0.157 40 0 ACABRO CCS(=O)(=O)[C@H](C)[C@H]([NH3+])C1CC1 96524856 351682607 /nfs/dbraw/zinc/68/26/07/351682607.db2.gz GSHQCQRMKTXRHS-SVRRBLITSA-N 1 0 191.296 0.547 40 0 ACABRO C[C@@H]([C@H]([NH3+])C1CC1)S(C)(=O)=O 96524807 351682621 /nfs/dbraw/zinc/68/26/21/351682621.db2.gz GNTXEGLLXMSUOA-FSPLSTOPSA-N 1 0 177.269 0.157 40 0 ACABRO c1ccn(-c2n[nH]c3c2C[NH2+]C3)c1 96528290 351682655 /nfs/dbraw/zinc/68/26/55/351682655.db2.gz ZHKWVWLDQIFLMV-UHFFFAOYSA-N 1 0 174.207 0.804 40 0 ACABRO CCS(=O)(=O)[C@@H](C)[C@@H]([NH3+])C1CC1 96524857 351682701 /nfs/dbraw/zinc/68/27/01/351682701.db2.gz GSHQCQRMKTXRHS-POYBYMJQSA-N 1 0 191.296 0.547 40 0 ACABRO C[C@@H]([C@@H]([NH3+])C(C)(C)C)S(C)(=O)=O 96524805 351682712 /nfs/dbraw/zinc/68/27/12/351682712.db2.gz NGTWJDXWICVFSN-NKWVEPMBSA-N 1 0 193.312 0.793 40 0 ACABRO C[C@@H]1CC[C@@H]1C[NH2+]CCO 96526524 351682715 /nfs/dbraw/zinc/68/27/15/351682715.db2.gz ASADLXZAHATDMM-HTQZYQBOSA-N 1 0 143.230 0.614 40 0 ACABRO CCS(=O)(=O)[C@@H](C)[C@H]([NH3+])C1CC1 96524855 351682732 /nfs/dbraw/zinc/68/27/32/351682732.db2.gz GSHQCQRMKTXRHS-XPUUQOCRSA-N 1 0 191.296 0.547 40 0 ACABRO C[C@@H]1C[C@@H](S(C)(=O)=O)C[C@@H]1C[NH3+] 96532653 351683116 /nfs/dbraw/zinc/68/31/16/351683116.db2.gz NYQGIXRNKGEZOA-BWZBUEFSSA-N 1 0 191.296 0.404 40 0 ACABRO CCS(=O)(=O)CC1(C[NH3+])CCC1 96532046 351683313 /nfs/dbraw/zinc/68/33/13/351683313.db2.gz QILFGMGQZYREHL-UHFFFAOYSA-N 1 0 191.296 0.550 40 0 ACABRO OC[C@H]1C[NH2+]C[C@@H]1c1ccccn1 96663771 351683319 /nfs/dbraw/zinc/68/33/19/351683319.db2.gz PPICTTPSAMOPEL-BDAKNGLRSA-N 1 0 178.235 0.377 40 0 ACABRO C[C@@H]1C[C@H](S(C)(=O)=O)C[C@@H]1C[NH3+] 96532649 351683607 /nfs/dbraw/zinc/68/36/07/351683607.db2.gz NYQGIXRNKGEZOA-PRJMDXOYSA-N 1 0 191.296 0.404 40 0 ACABRO OCC[C@H]1CCC[NH2+]CC1 104690419 351714613 /nfs/dbraw/zinc/71/46/13/351714613.db2.gz MUOUCYOATBNGTO-QMMMGPOBSA-N 1 0 143.230 0.759 40 0 ACABRO C[C@@H]1C[NH2+]C=C(N)S1 100259073 351693519 /nfs/dbraw/zinc/69/35/19/351693519.db2.gz AVVCDPVFZLVVDU-SCSAIBSYSA-N 1 0 130.216 0.469 40 0 ACABRO C[C@@H]1CCN(C)[C@@H](C[NH3+])C1 101629586 351705723 /nfs/dbraw/zinc/70/57/23/351705723.db2.gz SQAOMMIAXLVXMC-HTQZYQBOSA-N 1 0 142.246 0.675 40 0 in-vitro ACABRO FC1(F)CO[C@]2(CC[NH2+]C2)C1 104551718 351713487 /nfs/dbraw/zinc/71/34/87/351713487.db2.gz WUOZAQLQEXWABO-ZCFIWIBFSA-N 1 0 163.167 0.774 40 0 ACABRO c1ncc(CC2C[NH2+]C2)cn1 104692948 351714533 /nfs/dbraw/zinc/71/45/33/351714533.db2.gz LYOAJKZSWMEHFM-UHFFFAOYSA-N 1 0 149.197 0.239 40 0 ACABRO OCC[C@@H]1CCC[NH2+]CC1 104690422 351714931 /nfs/dbraw/zinc/71/49/31/351714931.db2.gz MUOUCYOATBNGTO-MRVPVSSYSA-N 1 0 143.230 0.759 40 0 ACABRO C[C@@H]1C[C@](C)(O)CC[NH2+]1 107114857 351717279 /nfs/dbraw/zinc/71/72/79/351717279.db2.gz DSSNRINCDHFRRK-RNFRBKRXSA-N 1 0 129.203 0.509 40 0 in-vitro ACABRO C[C@@H]1C[C@@](C)(O)CC[NH2+]1 107114854 351717513 /nfs/dbraw/zinc/71/75/13/351717513.db2.gz DSSNRINCDHFRRK-RQJHMYQMSA-N 1 0 129.203 0.509 40 0 in-vitro ACABRO C[C@@H]1C[NH2+]C[C@@H](N(C)C)C1 107259518 351718704 /nfs/dbraw/zinc/71/87/04/351718704.db2.gz NDDKCFKQFCZNEO-YUMQZZPRSA-N 1 0 142.246 0.546 40 0 ACABRO C[C@@H]1[NH2+]CCC[C@@H]1N(C)C 107259636 351718980 /nfs/dbraw/zinc/71/89/80/351718980.db2.gz FRKBRPAKOHHAKF-YUMQZZPRSA-N 1 0 142.246 0.689 40 0 ACABRO CC(C)[N@@H+]1C[C@H](O)C[C@H]1C 107218402 351718991 /nfs/dbraw/zinc/71/89/91/351718991.db2.gz XTBRTPMIUKLFRC-HTQZYQBOSA-N 1 0 143.230 0.850 40 0 ACABRO CC(C)[N@@H+]1C[C@@H](O)C[C@H]1C 107218395 351719086 /nfs/dbraw/zinc/71/90/86/351719086.db2.gz XTBRTPMIUKLFRC-SFYZADRCSA-N 1 0 143.230 0.850 40 0 ACABRO C[C@@H]1C[NH2+]C[C@H](N(C)C)C1 107259523 351719247 /nfs/dbraw/zinc/71/92/47/351719247.db2.gz NDDKCFKQFCZNEO-JGVFFNPUSA-N 1 0 142.246 0.546 40 0 ACABRO C[C@@H]1[NH2+]CCC[C@H]1N(C)C 107259631 351719283 /nfs/dbraw/zinc/71/92/83/351719283.db2.gz FRKBRPAKOHHAKF-JGVFFNPUSA-N 1 0 142.246 0.689 40 0 ACABRO [NH3+]Cc1ccc(O)c(CO)c1 107472363 351720049 /nfs/dbraw/zinc/72/00/49/351720049.db2.gz IRTVULXIYWMZNC-UHFFFAOYSA-N 1 0 153.181 0.343 40 0 ACABRO CC(C)C[N@@H+]1C[C@H]2CON[C@H]2C1 107746389 351720117 /nfs/dbraw/zinc/72/01/17/351720117.db2.gz HMOHEDLKZLBLQH-IUCAKERBSA-N 1 0 170.256 0.478 40 0 ACABRO c1cnn(C[C@@H]2CCC[NH2+]C2)n1 108285932 351720878 /nfs/dbraw/zinc/72/08/78/351720878.db2.gz PAHAGNVNAJBUTE-MRVPVSSYSA-N 1 0 166.228 0.278 40 0 ACABRO c1cnn(C[C@H]2CCC[NH2+]C2)n1 108285936 351721288 /nfs/dbraw/zinc/72/12/88/351721288.db2.gz PAHAGNVNAJBUTE-QMMMGPOBSA-N 1 0 166.228 0.278 40 0 ACABRO [NH3+]C[C@@H]1[C@H]2CCOC[C@@H]12 110748968 351722376 /nfs/dbraw/zinc/72/23/76/351722376.db2.gz WDONDCVYDPRSRT-FSDSQADBSA-N 1 0 127.187 0.228 40 0 ACABRO CC[NH2+]C[C@@H]1COCCN1CC 114116860 351723512 /nfs/dbraw/zinc/72/35/12/351723512.db2.gz LWBOSLDUOKPJCX-SECBINFHSA-N 1 0 172.272 0.317 40 0 ACABRO CNC(=O)C1CC[NH+](C)CC1 114532603 351724425 /nfs/dbraw/zinc/72/44/25/351724425.db2.gz OFFDUUOWWOMBOT-UHFFFAOYSA-N 1 0 156.229 0.074 40 0 ACABRO CCN1CC[C@H]([NH3+])[C@@H](F)C1 118529835 351726565 /nfs/dbraw/zinc/72/65/65/351726565.db2.gz LRIARRCQACXUJM-BQBZGAKWSA-N 1 0 146.209 0.377 40 0 ACABRO C[NH+](C)CCNc1cncc(N)c1 122063788 351726932 /nfs/dbraw/zinc/72/69/32/351726932.db2.gz DXUPSXBGMGBMLE-UHFFFAOYSA-N 1 0 180.255 0.637 40 0 ACABRO C[C@@H]1C[NH2+]CCN1C[C@H]1CCCO1 134850107 351738607 /nfs/dbraw/zinc/73/86/07/351738607.db2.gz OLZONJQAOBYZMB-NXEZZACHSA-N 1 0 184.283 0.459 40 0 ACABRO O[C@H]1C[NH2+][C@@H](Cc2ccccc2)C1 141568539 351745626 /nfs/dbraw/zinc/74/56/26/351745626.db2.gz XICYZUNOMDIKJS-WDEREUQCSA-N 1 0 177.247 0.952 40 0 ACABRO O[C@@H]1C[NH2+][C@@H](Cc2ccccc2)C1 141568152 351745876 /nfs/dbraw/zinc/74/58/76/351745876.db2.gz XICYZUNOMDIKJS-QWRGUYRKSA-N 1 0 177.247 0.952 40 0 ACABRO O[C@@H]1C[NH2+][C@H](Cc2ccccc2)C1 141567942 351746229 /nfs/dbraw/zinc/74/62/29/351746229.db2.gz XICYZUNOMDIKJS-MNOVXSKESA-N 1 0 177.247 0.952 40 0 ACABRO O[C@H]1C[NH2+][C@H](Cc2ccccc2)C1 141568362 351746251 /nfs/dbraw/zinc/74/62/51/351746251.db2.gz XICYZUNOMDIKJS-GHMZBOCLSA-N 1 0 177.247 0.952 40 0 ACABRO COC(=O)[C@@H]1C[NH2+]C[C@H]1C1CC1 143994946 351747392 /nfs/dbraw/zinc/74/73/92/351747392.db2.gz HCMJOTMAYTXGHE-JGVFFNPUSA-N 1 0 169.224 0.405 40 0 ACABRO COC(=O)[C@H]1C[NH2+]C[C@H]1C1CC1 143995138 351747750 /nfs/dbraw/zinc/74/77/50/351747750.db2.gz HCMJOTMAYTXGHE-YUMQZZPRSA-N 1 0 169.224 0.405 40 0 ACABRO CCOc1cnccc1C[NH3+] 162460396 351760807 /nfs/dbraw/zinc/76/08/07/351760807.db2.gz WLHARAWFWKBVJM-UHFFFAOYSA-N 1 0 152.197 0.939 40 0 ACABRO c1c(C2CC2)nnn1C1C[NH2+]C1 164571557 351764584 /nfs/dbraw/zinc/76/45/84/351764584.db2.gz ONMFXZPXQLUFTD-UHFFFAOYSA-N 1 0 164.212 0.300 40 0 ACABRO C[C@@H]1[NH2+]CC[C@@H](O)[C@H]1C 165228658 351766142 /nfs/dbraw/zinc/76/61/42/351766142.db2.gz RSBKVKZYGJSCDI-LYFYHCNISA-N 1 0 129.203 0.365 40 0 ACABRO OCCCC[C@@H]1C[NH2+]1 169804326 351771412 /nfs/dbraw/zinc/77/14/12/351771412.db2.gz OGKXDOCALDUGCH-ZCFIWIBFSA-N 1 0 115.176 0.121 40 0 ACABRO OCCCC[C@H]1C[NH2+]1 169804328 351771443 /nfs/dbraw/zinc/77/14/43/351771443.db2.gz OGKXDOCALDUGCH-LURJTMIESA-N 1 0 115.176 0.121 40 0 ACABRO COC(=O)C1C[C@@H](C)[NH2+][C@H](C)C1 197532489 351778528 /nfs/dbraw/zinc/77/85/28/351778528.db2.gz SCSANXWNALCTOF-RNFRBKRXSA-N 1 0 171.240 0.936 40 0 ACABRO COC(=O)C1C[C@H](C)[NH2+][C@@H](C)C1 197532475 351778573 /nfs/dbraw/zinc/77/85/73/351778573.db2.gz SCSANXWNALCTOF-BQBZGAKWSA-N 1 0 171.240 0.936 40 0 ACABRO C[N@@H+]1CC[C@@H](n2cc(N)cn2)C1 203678589 351783266 /nfs/dbraw/zinc/78/32/66/351783266.db2.gz QQDVZDGMTMHVPZ-MRVPVSSYSA-N 1 0 166.228 0.342 40 0 ACABRO C[N@@H+]1CC[C@H](n2cc(N)cn2)C1 203678582 351783277 /nfs/dbraw/zinc/78/32/77/351783277.db2.gz QQDVZDGMTMHVPZ-QMMMGPOBSA-N 1 0 166.228 0.342 40 0 ACABRO OCc1cc2c(o1)CC[NH2+]C2 211895544 351785703 /nfs/dbraw/zinc/78/57/03/351785703.db2.gz TUJRUUBNCPDGNZ-UHFFFAOYSA-N 1 0 153.181 0.418 40 0 ACABRO C[C@H](O)[C@H]1C[C@@H](F)C[NH2+]1 216346125 351787598 /nfs/dbraw/zinc/78/75/98/351787598.db2.gz PEWJKGJOICHTCR-KVQBGUIXSA-N 1 0 133.166 0.067 40 0 ACABRO [NH3+][C@@H]1C[C@H]1[C@@H]1CCOC1 216253503 351787736 /nfs/dbraw/zinc/78/77/36/351787736.db2.gz MUNGNKIPLVDROV-DSYKOEDSSA-N 1 0 127.187 0.370 40 0 ACABRO [NH3+][C@@H]1C[C@@H]1[C@@H]1CCOC1 216253456 351787794 /nfs/dbraw/zinc/78/77/94/351787794.db2.gz MUNGNKIPLVDROV-FSDSQADBSA-N 1 0 127.187 0.370 40 0 ACABRO C[C@@H]1C[C@@]1(C[NH3+])[C@@H](O)C1CC1 216574276 351788239 /nfs/dbraw/zinc/78/82/39/351788239.db2.gz WFORLZMGKUDOGY-YEPSODPASA-N 1 0 155.241 0.742 40 0 ACABRO C[C@@H]1C[C@]1(C[NH3+])[C@@H](O)C1CC1 216574370 351788365 /nfs/dbraw/zinc/78/83/65/351788365.db2.gz WFORLZMGKUDOGY-BWVDBABLSA-N 1 0 155.241 0.742 40 0 ACABRO C[C@@H]1C[C@H](O)C[N@@H+]1CCF 217872949 351789086 /nfs/dbraw/zinc/78/90/86/351789086.db2.gz GZQCHPVCZPYNCG-RQJHMYQMSA-N 1 0 147.193 0.411 40 0 ACABRO C[C@@H]1C[C@@H](O)C[N@@H+]1CC1CC1 217872404 351789099 /nfs/dbraw/zinc/78/90/99/351789099.db2.gz ZPFXUVVKSJTCDZ-VXNVDRBHSA-N 1 0 155.241 0.852 40 0 ACABRO C[C@@H]1C[C@@H](OCCF)C[NH2+]1 217867286 351789140 /nfs/dbraw/zinc/78/91/40/351789140.db2.gz HODNQNNGJWSAAB-RNFRBKRXSA-N 1 0 147.193 0.723 40 0 ACABRO C[C@@H]1C[C@H](O)C[N@@H+]1CC1CC1 217872577 351789147 /nfs/dbraw/zinc/78/91/47/351789147.db2.gz ZPFXUVVKSJTCDZ-APPZFPTMSA-N 1 0 155.241 0.852 40 0 ACABRO CCO[C@@H]1C[NH2+][C@@H](C)C1 217849210 351789194 /nfs/dbraw/zinc/78/91/94/351789194.db2.gz QLDIHBWXCOPNQV-BQBZGAKWSA-N 1 0 129.203 0.773 40 0 ACABRO C[C@@H]1C[C@@H](O)C[N@@H+]1CCF 217872791 351789207 /nfs/dbraw/zinc/78/92/07/351789207.db2.gz GZQCHPVCZPYNCG-RNFRBKRXSA-N 1 0 147.193 0.411 40 0 ACABRO C[C@@H]1C[C@H](O)[C@@H](C)[NH2+]1 217869432 351789250 /nfs/dbraw/zinc/78/92/50/351789250.db2.gz UDVPDDAIPDEMDZ-PBXRRBTRSA-N 1 0 115.176 0.118 40 0 ACABRO CCO[C@H]1C[NH2+][C@H](C)C1 217849431 351789406 /nfs/dbraw/zinc/78/94/06/351789406.db2.gz QLDIHBWXCOPNQV-RNFRBKRXSA-N 1 0 129.203 0.773 40 0 ACABRO CCS(=O)(=O)[C@@H]1CC[C@@H](C[NH3+])C1 217949335 351789728 /nfs/dbraw/zinc/78/97/28/351789728.db2.gz MKRSBUWJTZMWPU-HTQZYQBOSA-N 1 0 191.296 0.549 40 0 ACABRO CCS(=O)(=O)C1(C[NH3+])CCCC1 217923537 351789772 /nfs/dbraw/zinc/78/97/72/351789772.db2.gz HNOZNUCOYCGHCI-UHFFFAOYSA-N 1 0 191.296 0.693 40 0 ACABRO C[C@@H]1C[C@@](C)([NH3+])C[C@@H]1O 217891443 351789823 /nfs/dbraw/zinc/78/98/23/351789823.db2.gz PZQMNVJWQFMTEI-DSYKOEDSSA-N 1 0 129.203 0.495 40 0 ACABRO C[C@@H]1C[C@](C)([NH3+])C[C@@H]1O 217891591 351789878 /nfs/dbraw/zinc/78/98/78/351789878.db2.gz PZQMNVJWQFMTEI-VQVTYTSYSA-N 1 0 129.203 0.495 40 0 ACABRO CCS(=O)(=O)[C@H]1CC[C@@H](C[NH3+])C1 217949421 351789904 /nfs/dbraw/zinc/78/99/04/351789904.db2.gz MKRSBUWJTZMWPU-SFYZADRCSA-N 1 0 191.296 0.549 40 0 ACABRO CCS(=O)(=O)[C@H]1CC[C@H](C[NH3+])C1 217949599 351789999 /nfs/dbraw/zinc/78/99/99/351789999.db2.gz MKRSBUWJTZMWPU-YUMQZZPRSA-N 1 0 191.296 0.549 40 0 ACABRO CCS(=O)(=O)[C@@H]1CC[C@H](C[NH3+])C1 217949506 351790064 /nfs/dbraw/zinc/79/00/64/351790064.db2.gz MKRSBUWJTZMWPU-JGVFFNPUSA-N 1 0 191.296 0.549 40 0 ACABRO C[C@@H]1[NH2+]CCCN(CCF)C1=O 218359648 351790395 /nfs/dbraw/zinc/79/03/95/351790395.db2.gz DVCIZIMSVPADTB-ZETCQYMHSA-N 1 0 174.219 0.166 40 0 ACABRO [NH3+]C[C@@H](n1ccnn1)C(F)(F)F 221287877 351793309 /nfs/dbraw/zinc/79/33/09/351793309.db2.gz NGEYNYZDROQLTA-SCSAIBSYSA-N 1 0 180.133 0.340 40 0 ACABRO CN(C(=O)[C@@H]1CC1(C)C)[C@@H]1CC[NH2+]C1 221286297 351793365 /nfs/dbraw/zinc/79/33/65/351793365.db2.gz ASIHVYOLHPUGGV-BDAKNGLRSA-N 1 0 196.294 0.853 40 0 ACABRO CN(C(=O)[C@H]1CC1(C)C)[C@@H]1CC[NH2+]C1 221286355 351793391 /nfs/dbraw/zinc/79/33/91/351793391.db2.gz ASIHVYOLHPUGGV-RKDXNWHRSA-N 1 0 196.294 0.853 40 0 ACABRO CN(C(=O)[C@H]1CC1(C)C)[C@H]1CC[NH2+]C1 221286471 351793430 /nfs/dbraw/zinc/79/34/30/351793430.db2.gz ASIHVYOLHPUGGV-DTWKUNHWSA-N 1 0 196.294 0.853 40 0 ACABRO CC1(C)C[C@H]1C(=O)N[C@H]1CC[NH2+]C1 221279824 351793434 /nfs/dbraw/zinc/79/34/34/351793434.db2.gz QOYBMDXVQZNLMU-YUMQZZPRSA-N 1 0 182.267 0.511 40 0 ACABRO CN(C(=O)[C@@H]1CC1(C)C)[C@H]1CC[NH2+]C1 221286415 351793548 /nfs/dbraw/zinc/79/35/48/351793548.db2.gz ASIHVYOLHPUGGV-IUCAKERBSA-N 1 0 196.294 0.853 40 0 ACABRO CN1C[C@H](c2ccco2)[C@@H]([NH3+])C1 225607095 351797570 /nfs/dbraw/zinc/79/75/70/351797570.db2.gz DAFADGMRUAPRMG-YUMQZZPRSA-N 1 0 166.224 0.636 40 0 ACABRO COCCN1CC[NH2+][C@H]2CCC[C@@H]21 225715416 351797777 /nfs/dbraw/zinc/79/77/77/351797777.db2.gz JNJVAMNNEYJKDH-UWVGGRQHSA-N 1 0 184.283 0.459 40 0 ACABRO COCCN1CC[NH2+][C@@H]2CCC[C@@H]21 225715386 351797865 /nfs/dbraw/zinc/79/78/65/351797865.db2.gz JNJVAMNNEYJKDH-ZJUUUORDSA-N 1 0 184.283 0.459 40 0 ACABRO CN1C[C@H](c2cccnc2)[C@@H]([NH3+])C1 225607060 351797876 /nfs/dbraw/zinc/79/78/76/351797876.db2.gz JDLPZGOARPNJMP-ZJUUUORDSA-N 1 0 177.251 0.438 40 0 ACABRO O=C(C1CC[NH2+]CC1)[C@@H]1CCCOC1 225392597 351797918 /nfs/dbraw/zinc/79/79/18/351797918.db2.gz ZQBSVZNUIMMAJI-SNVBAGLBSA-N 1 0 197.278 0.982 40 0 ACABRO CC(=O)N1[C@@H](C)[C@H](C)[NH2+][C@@H](C)[C@H]1C 225620087 351797969 /nfs/dbraw/zinc/79/79/69/351797969.db2.gz VSXCRGOTCLUJJF-XSPKLOCKSA-N 1 0 184.283 0.992 40 0 ACABRO COCCN1CC[NH2+][C@H]2CCCC[C@@H]21 225711909 351798065 /nfs/dbraw/zinc/79/80/65/351798065.db2.gz ZDFKEJGHNISBGQ-QWRGUYRKSA-N 1 0 198.310 0.849 40 0 ACABRO COCCCN1CC[NH2+][C@H]2CCC[C@@H]21 225715203 351798118 /nfs/dbraw/zinc/79/81/18/351798118.db2.gz FLGLOTBNDQGMIQ-QWRGUYRKSA-N 1 0 198.310 0.849 40 0 ACABRO O=C([C@H]1CCC[NH2+]C1)[C@H]1CCCOC1 225393004 351798142 /nfs/dbraw/zinc/79/81/42/351798142.db2.gz LWDNPYURYLCSDU-UWVGGRQHSA-N 1 0 197.278 0.982 40 0 ACABRO COCCN1CC[NH2+][C@@H]2CCCC[C@@H]21 225711883 351798170 /nfs/dbraw/zinc/79/81/70/351798170.db2.gz ZDFKEJGHNISBGQ-MNOVXSKESA-N 1 0 198.310 0.849 40 0 ACABRO COCCCN1CC[NH2+][C@@H]2CCC[C@@H]21 225715176 351798189 /nfs/dbraw/zinc/79/81/89/351798189.db2.gz FLGLOTBNDQGMIQ-MNOVXSKESA-N 1 0 198.310 0.849 40 0 ACABRO O=C(C1CC[NH2+]CC1)[C@H]1CCCOC1 225392644 351798196 /nfs/dbraw/zinc/79/81/96/351798196.db2.gz ZQBSVZNUIMMAJI-JTQLQIEISA-N 1 0 197.278 0.982 40 0 ACABRO C1C[C@@H]2[NH2+]CCN(C3CC3)[C@H]2C1 225717330 351798499 /nfs/dbraw/zinc/79/84/99/351798499.db2.gz IUDYSYMQKMITLB-UWVGGRQHSA-N 1 0 166.268 0.975 40 0 ACABRO CC[N@@H+]1CCN[C@H]2CCC[C@@H]21 225718300 351798883 /nfs/dbraw/zinc/79/88/83/351798883.db2.gz AHBRUACCXHPJDX-IUCAKERBSA-N 1 0 154.257 0.833 40 0 ACABRO COc1c(N)cc(C=O)cc1C[NH3+] 225721353 351798901 /nfs/dbraw/zinc/79/89/01/351798901.db2.gz XVBOEPOHMJFIAE-UHFFFAOYSA-N 1 0 180.207 0.549 40 0 ACABRO CC[N@@H+]1CCN[C@@H]2CCC[C@@H]21 225718271 351798942 /nfs/dbraw/zinc/79/89/42/351798942.db2.gz AHBRUACCXHPJDX-BDAKNGLRSA-N 1 0 154.257 0.833 40 0 ACABRO CC1(C)[C@H]([NH3+])C[C@H]1[NH3+] 225754054 351798948 /nfs/dbraw/zinc/79/89/48/351798948.db2.gz NAPNCZAANQXDFO-RFZPGFLSSA-N 1 0 114.192 0.071 40 0 ACABRO C[C@@H]1CC[C@H](CC[NH3+])[NH2+]1 225751480 351798953 /nfs/dbraw/zinc/79/89/53/351798953.db2.gz HIFRDPONQUIBSC-RNFRBKRXSA-N 1 0 128.219 0.476 40 0 ACABRO C1C[C@H]2[C@@H](C1)[NH2+]CCN2C1CC1 225717303 351798986 /nfs/dbraw/zinc/79/89/86/351798986.db2.gz IUDYSYMQKMITLB-ZJUUUORDSA-N 1 0 166.268 0.975 40 0 ACABRO COc1cc2ncc(C[NH3+])c(C)n2n1 225725613 351798990 /nfs/dbraw/zinc/79/89/90/351798990.db2.gz RLFKUPULWCNVJO-UHFFFAOYSA-N 1 0 192.222 0.505 40 0 ACABRO COc1cc(C=O)cc(C[NH3+])c1OC 225721196 351799003 /nfs/dbraw/zinc/79/90/03/351799003.db2.gz ZSFAUPXNZXWSQI-UHFFFAOYSA-N 1 0 195.218 0.975 40 0 ACABRO C[C@@H]1[C@H]([NH3+])C(=O)N1c1cccc(F)c1 225776276 351799456 /nfs/dbraw/zinc/79/94/56/351799456.db2.gz UOYYHBOTQBEPPH-MUWHJKNJSA-N 1 0 194.209 0.888 40 0 ACABRO C[C@@H]1[C@@H]([NH3+])C(=O)N1c1ccc(F)cc1 225776132 351799481 /nfs/dbraw/zinc/79/94/81/351799481.db2.gz LGSDFUIBNLBCJN-HZGVNTEJSA-N 1 0 194.209 0.888 40 0 ACABRO C[C@@]12CC[C@H]([NH3+])[C@@H](C1)C(=O)N2 225796691 351799505 /nfs/dbraw/zinc/79/95/05/351799505.db2.gz BXTJIJXBUCTPAU-GKROBHDKSA-N 1 0 154.213 0.002 40 0 ACABRO C[C@@H]1[C@@H]([NH3+])C(=O)N1c1cccc(F)c1 225776229 351799561 /nfs/dbraw/zinc/79/95/61/351799561.db2.gz UOYYHBOTQBEPPH-HZGVNTEJSA-N 1 0 194.209 0.888 40 0 ACABRO C[C@@H]1[C@H]([NH3+])C(=O)N1c1ccccc1 225775692 351799589 /nfs/dbraw/zinc/79/95/89/351799589.db2.gz HPWWFBYRGUSZJS-APPZFPTMSA-N 1 0 176.219 0.749 40 0 ACABRO C[C@@H]1[C@H]([NH3+])C(=O)N1c1ccc(F)cc1 225776176 351799616 /nfs/dbraw/zinc/79/96/16/351799616.db2.gz LGSDFUIBNLBCJN-MUWHJKNJSA-N 1 0 194.209 0.888 40 0 ACABRO CCOc1c[nH]nc1CC[NH3+] 225770142 351799624 /nfs/dbraw/zinc/79/96/24/351799624.db2.gz BUUVAXMSQUREEG-UHFFFAOYSA-N 1 0 155.201 0.310 40 0 ACABRO C[C@@H]1[C@@H]([NH3+])C(=O)N1c1ccccc1 225775648 351799635 /nfs/dbraw/zinc/79/96/35/351799635.db2.gz HPWWFBYRGUSZJS-VXNVDRBHSA-N 1 0 176.219 0.749 40 0 ACABRO [NH3+]CC[C@@H](n1ccnn1)C(F)(F)F 225806108 351800529 /nfs/dbraw/zinc/80/05/29/351800529.db2.gz PQNIGXBQPRHRSE-RXMQYKEDSA-N 1 0 194.160 0.730 40 0 ACABRO O[C@@]1(CF)CCC[NH2+]C1 226077106 351801149 /nfs/dbraw/zinc/80/11/49/351801149.db2.gz LTZUIJKEJOMTTF-ZCFIWIBFSA-N 1 0 133.166 0.070 40 0 ACABRO O[C@]1(CF)CCC[NH2+]C1 226077120 351801330 /nfs/dbraw/zinc/80/13/30/351801330.db2.gz LTZUIJKEJOMTTF-LURJTMIESA-N 1 0 133.166 0.070 40 0 ACABRO C1CCC(N2CC3(C[NH2+]C3)C2)C1 238059083 351818512 /nfs/dbraw/zinc/81/85/12/351818512.db2.gz NYIIPELTELIQQW-UHFFFAOYSA-N 1 0 166.268 0.834 40 0 ACABRO C[N@@H+]1CCC(=O)CC12CCOCC2 238331294 351820392 /nfs/dbraw/zinc/82/03/92/351820392.db2.gz IQEROJUTLGPJSE-UHFFFAOYSA-N 1 0 183.251 0.830 40 0 ACABRO OC1CCC2(CC1)C[NH2+]C2 238644358 351823277 /nfs/dbraw/zinc/82/32/77/351823277.db2.gz CARZJFHAFKTUQP-UHFFFAOYSA-N 1 0 141.214 0.511 40 0 ACABRO O=Cc1ncc2cc[nH]c2n1 238698150 351824371 /nfs/dbraw/zinc/82/43/71/351824371.db2.gz FWZNFDZNLBZOQU-UHFFFAOYSA-N 1 0 147.137 0.770 40 0 ACABRO C[C@@H]1C[C@H]2C[NH2+]C[C@H]2N1C 238854043 351825693 /nfs/dbraw/zinc/82/56/93/351825693.db2.gz MIIAFOPRAQVZDS-GJMOJQLCSA-N 1 0 140.230 0.298 40 0 ACABRO C[C@@H]1C[C@@H]2C[NH2+]C[C@H]2N1C 238854042 351825733 /nfs/dbraw/zinc/82/57/33/351825733.db2.gz MIIAFOPRAQVZDS-BWZBUEFSSA-N 1 0 140.230 0.298 40 0 ACABRO C[C@@H]1CC[C@]2(CCOC[C@H]2[NH3+])O1 242495813 351827323 /nfs/dbraw/zinc/82/73/23/351827323.db2.gz GRBIEJGMQKXEEI-IWSPIJDZSA-N 1 0 171.240 0.672 40 0 ACABRO C[C@@H]1CO[C@]2(CCOC[C@H]2[NH3+])C1 242495184 351827330 /nfs/dbraw/zinc/82/73/30/351827330.db2.gz FYJSIJDMWZTHCO-DJLDLDEBSA-N 1 0 171.240 0.529 40 0 ACABRO C[C@@H]1CO[C@@]2(CCOC[C@H]2[NH3+])C1 242495186 351827363 /nfs/dbraw/zinc/82/73/63/351827363.db2.gz FYJSIJDMWZTHCO-YIZRAAEISA-N 1 0 171.240 0.529 40 0 ACABRO C[C@@H]1CC[C@]2(CCOC[C@@H]2[NH3+])O1 242495811 351827500 /nfs/dbraw/zinc/82/75/00/351827500.db2.gz GRBIEJGMQKXEEI-HRDYMLBCSA-N 1 0 171.240 0.672 40 0 ACABRO C[C@@H]1CO[C@]2(CCOC[C@@H]2[NH3+])C1 242495185 351827552 /nfs/dbraw/zinc/82/75/52/351827552.db2.gz FYJSIJDMWZTHCO-XHNCKOQMSA-N 1 0 171.240 0.529 40 0 ACABRO C[C@@H]1CO[C@@]2(CCOC[C@@H]2[NH3+])C1 242495183 351827630 /nfs/dbraw/zinc/82/76/30/351827630.db2.gz FYJSIJDMWZTHCO-CIUDSAMLSA-N 1 0 171.240 0.529 40 0 ACABRO C[C@@H]1CC[C@@]2(CCOC[C@@H]2[NH3+])O1 242495876 351827733 /nfs/dbraw/zinc/82/77/33/351827733.db2.gz GRBIEJGMQKXEEI-VGMNWLOBSA-N 1 0 171.240 0.672 40 0 ACABRO C[C@@H]1CC[C@@]2(CCOC[C@H]2[NH3+])O1 242495809 351827739 /nfs/dbraw/zinc/82/77/39/351827739.db2.gz GRBIEJGMQKXEEI-HLTSFMKQSA-N 1 0 171.240 0.672 40 0 ACABRO C[C@@H]1CC(=O)NCC(C)(C)[NH2+]1 242498627 351827832 /nfs/dbraw/zinc/82/78/32/351827832.db2.gz HKNBIPSIEYGAMV-ZCFIWIBFSA-N 1 0 156.229 0.263 40 0 ACABRO C[C@@H]1CCCC[N@@H+]1C[C@H]1COCCN1 242548496 351828034 /nfs/dbraw/zinc/82/80/34/351828034.db2.gz LOKLVVRXLVWIQB-MNOVXSKESA-N 1 0 198.310 0.849 40 0 ACABRO CC(C)C[N@@H+]1C[C@@H]2CON[C@H]2C1 248219767 351830610 /nfs/dbraw/zinc/83/06/10/351830610.db2.gz HMOHEDLKZLBLQH-BDAKNGLRSA-N 1 0 170.256 0.478 40 0 ACABRO CC(C)C(=O)N1C[C@H]2[C@H](C[NH3+])[C@H]2C1 248147835 351830748 /nfs/dbraw/zinc/83/07/48/351830748.db2.gz FNMHSIVIXGOQFM-PSVAKVPMSA-N 1 0 182.267 0.306 40 0 ACABRO C[C@@H]1[NH2+]CCC[C@@H]1C(=O)NCC1CC1 252500276 351840197 /nfs/dbraw/zinc/84/01/97/351840197.db2.gz SQSUXZANRVPKRF-WPRPVWTQSA-N 1 0 196.294 0.901 40 0 ACABRO CCCN1CC[C@@H]([NH3+])[C@@H](F)C1 252478456 351839107 /nfs/dbraw/zinc/83/91/07/351839107.db2.gz AMSZEDVBSNCLHD-JGVFFNPUSA-N 1 0 160.236 0.768 40 0 ACABRO CCCN1CC[C@H]([NH3+])[C@@H](F)C1 252478458 351839166 /nfs/dbraw/zinc/83/91/66/351839166.db2.gz AMSZEDVBSNCLHD-YUMQZZPRSA-N 1 0 160.236 0.768 40 0 ACABRO CCCN1CC[C@H]([NH3+])[C@H](F)C1 252478457 351839258 /nfs/dbraw/zinc/83/92/58/351839258.db2.gz AMSZEDVBSNCLHD-SFYZADRCSA-N 1 0 160.236 0.768 40 0 ACABRO CCCN1CC[C@@H]([NH3+])[C@H](F)C1 252478455 351839292 /nfs/dbraw/zinc/83/92/92/351839292.db2.gz AMSZEDVBSNCLHD-HTQZYQBOSA-N 1 0 160.236 0.768 40 0 ACABRO [NH3+][C@@H]1CCC[C@H]2NC(=O)CC[C@H]12 252515415 351839812 /nfs/dbraw/zinc/83/98/12/351839812.db2.gz JREXCPONFPXSTI-BWZBUEFSSA-N 1 0 168.240 0.392 40 0 ACABRO C[C@@H]1[NH2+]CCC[C@H]1C(=O)NCC1CC1 252500275 351839885 /nfs/dbraw/zinc/83/98/85/351839885.db2.gz SQSUXZANRVPKRF-WCBMZHEXSA-N 1 0 196.294 0.901 40 0 ACABRO C[C@@H]1C[C@H](S(C)(=O)=O)C[C@H]1C[NH3+] 252515839 351839914 /nfs/dbraw/zinc/83/99/14/351839914.db2.gz NYQGIXRNKGEZOA-CSMHCCOUSA-N 1 0 191.296 0.404 40 0 ACABRO C[C@@H]1C[C@](C)([NH3+])C[C@H]1O 252516081 351839958 /nfs/dbraw/zinc/83/99/58/351839958.db2.gz PZQMNVJWQFMTEI-QYNIQEEDSA-N 1 0 129.203 0.495 40 0 ACABRO C[C@@H]1C[C@@](C)([NH3+])C[C@H]1O 252516080 351840019 /nfs/dbraw/zinc/84/00/19/351840019.db2.gz PZQMNVJWQFMTEI-FSDSQADBSA-N 1 0 129.203 0.495 40 0 ACABRO COCC[N@@H+]1C[C@H](O)C[C@H]1C(C)C 252514824 351840051 /nfs/dbraw/zinc/84/00/51/351840051.db2.gz DZMFLOVSARDZRN-ZJUUUORDSA-N 1 0 187.283 0.724 40 0 ACABRO COCC[N@@H+]1C[C@@H](O)C[C@H]1C(C)C 252514823 351840098 /nfs/dbraw/zinc/84/00/98/351840098.db2.gz DZMFLOVSARDZRN-UWVGGRQHSA-N 1 0 187.283 0.724 40 0 ACABRO CC(C)[N@@H+]1C[C@@H]2NCCO[C@H]2C1 252516178 351840111 /nfs/dbraw/zinc/84/01/11/351840111.db2.gz QLOLGDLXFSSXPP-IUCAKERBSA-N 1 0 170.256 0.067 40 0 ACABRO CC(C)[N@H+]1C[C@@H]2OCCN[C@@H]2C1 252516177 351840151 /nfs/dbraw/zinc/84/01/51/351840151.db2.gz QLOLGDLXFSSXPP-BDAKNGLRSA-N 1 0 170.256 0.067 40 0 ACABRO C[C@@H]1C[C@@H](S(C)(=O)=O)C[C@H]1C[NH3+] 252515840 351840218 /nfs/dbraw/zinc/84/02/18/351840218.db2.gz NYQGIXRNKGEZOA-GJMOJQLCSA-N 1 0 191.296 0.404 40 0 ACABRO CC[N@@H+]1C[C@@H](O)C[C@H]1C 252516801 351840697 /nfs/dbraw/zinc/84/06/97/351840697.db2.gz WZPBVXWTILVDKD-RQJHMYQMSA-N 1 0 129.203 0.461 40 0 ACABRO C[C@@H]1C[C@@H]2C[NH2+]CC[C@H]2O1 252516893 351840734 /nfs/dbraw/zinc/84/07/34/351840734.db2.gz XPIMHZZYRMKPNT-BWZBUEFSSA-N 1 0 141.214 0.773 40 0 ACABRO C[C@@H]1C[C@H]2C[NH2+]CC[C@H]2O1 252516894 351840744 /nfs/dbraw/zinc/84/07/44/351840744.db2.gz XPIMHZZYRMKPNT-GJMOJQLCSA-N 1 0 141.214 0.773 40 0 ACABRO CCC[C@@H]1C[C@H](O)[C@H](C)[NH2+]1 252516205 351840835 /nfs/dbraw/zinc/84/08/35/351840835.db2.gz QNAXHLUKZMFBNY-RNJXMRFFSA-N 1 0 143.230 0.898 40 0 ACABRO C[C@@H]1[NH2+]C[C@@H]1OC(=O)C(F)(F)F 253485391 351845992 /nfs/dbraw/zinc/84/59/92/351845992.db2.gz OGYHRLMYLZMLQF-IMJSIDKUSA-N 1 0 183.129 0.452 40 0 ACABRO C[C@H]1[NH2+]C[C@H]1OC(=O)C(F)(F)F 253485393 351846012 /nfs/dbraw/zinc/84/60/12/351846012.db2.gz OGYHRLMYLZMLQF-QWWZWVQMSA-N 1 0 183.129 0.452 40 0 ACABRO C[C@H]1[NH2+]C[C@@H]1OC(=O)C(F)(F)F 253485390 351846022 /nfs/dbraw/zinc/84/60/22/351846022.db2.gz OGYHRLMYLZMLQF-DMTCNVIQSA-N 1 0 183.129 0.452 40 0 ACABRO C[C@@H]1[NH2+]C[C@H]1OC(=O)C(F)(F)F 253485392 351846025 /nfs/dbraw/zinc/84/60/25/351846025.db2.gz OGYHRLMYLZMLQF-IUYQGCFVSA-N 1 0 183.129 0.452 40 0 ACABRO OCC[NH2+]Cc1ccnn1C(F)F 256054622 351848299 /nfs/dbraw/zinc/84/82/99/351848299.db2.gz XBGSZARZKGWREK-UHFFFAOYSA-N 1 0 191.181 0.360 40 0 ACABRO CC[C@@H](C)n1nccc1C[NH2+]CCO 256054141 351848316 /nfs/dbraw/zinc/84/83/16/351848316.db2.gz VBUAXBYDHBHIRN-SECBINFHSA-N 1 0 197.282 0.936 40 0 ACABRO CC(C)[C@@H](F)C(N)=[NH2+] 257198191 351848889 /nfs/dbraw/zinc/84/88/89/351848889.db2.gz VPUPSEODGLWGIA-SCSAIBSYSA-N 1 0 118.155 0.916 40 0 ACABRO C[C@@H]1CCC[C@@H]([NH3+])C(=O)N1 257197896 351848899 /nfs/dbraw/zinc/84/88/99/351848899.db2.gz MRSIEAYNRACDJS-PHDIDXHHSA-N 1 0 142.202 0.002 40 0 ACABRO CC[C@H](F)C(N)=[NH2+] 257197865 351848920 /nfs/dbraw/zinc/84/89/20/351848920.db2.gz LPVZZKFSGBFJFC-VKHMYHEASA-N 1 0 104.128 0.670 40 0 ACABRO C[C@H](OCc1c[nH]cn1)[C@@H](C)[NH3+] 257197963 351848936 /nfs/dbraw/zinc/84/89/36/351848936.db2.gz OUFLFVMEXPWIDN-RQJHMYQMSA-N 1 0 169.228 0.662 40 0 ACABRO C[C@@H]1CCC[C@H]([NH3+])C(=O)N1 257197897 351849047 /nfs/dbraw/zinc/84/90/47/351849047.db2.gz MRSIEAYNRACDJS-RITPCOANSA-N 1 0 142.202 0.002 40 0 ACABRO C[C@H]1CCC[C@H]([NH3+])C(=O)N1 257197898 351849195 /nfs/dbraw/zinc/84/91/95/351849195.db2.gz MRSIEAYNRACDJS-WDSKDSINSA-N 1 0 142.202 0.002 40 0 ACABRO CC[C@@H](F)C(N)=[NH2+] 257197864 351849204 /nfs/dbraw/zinc/84/92/04/351849204.db2.gz LPVZZKFSGBFJFC-GSVOUGTGSA-N 1 0 104.128 0.670 40 0 ACABRO C[C@H]([NH3+])[C@@H](C)OCc1c[nH]cn1 257197961 351849227 /nfs/dbraw/zinc/84/92/27/351849227.db2.gz OUFLFVMEXPWIDN-NKWVEPMBSA-N 1 0 169.228 0.662 40 0 ACABRO O[C@H]1CC[NH2+]CC[C@@H]1n1ccnc1 257313933 351849312 /nfs/dbraw/zinc/84/93/12/351849312.db2.gz UUSLZLKUTAXYOT-IUCAKERBSA-N 1 0 181.239 0.169 40 0 ACABRO CC(C)[C@H](F)C(N)=[NH2+] 257198190 351849345 /nfs/dbraw/zinc/84/93/45/351849345.db2.gz VPUPSEODGLWGIA-BYPYZUCNSA-N 1 0 118.155 0.916 40 0 ACABRO C[C@H]([NH3+])[C@H](C)OCc1c[nH]cn1 257197960 351849358 /nfs/dbraw/zinc/84/93/58/351849358.db2.gz OUFLFVMEXPWIDN-BQBZGAKWSA-N 1 0 169.228 0.662 40 0 ACABRO C[C@H](F)C(N)=[NH2+] 257197743 351849370 /nfs/dbraw/zinc/84/93/70/351849370.db2.gz IEYONQPMIVOIIH-REOHCLBHSA-N 1 0 90.101 0.280 40 0 ACABRO C[C@H]1CCC[C@@H]([NH3+])C(=O)N1 257197895 351849386 /nfs/dbraw/zinc/84/93/86/351849386.db2.gz MRSIEAYNRACDJS-NTSWFWBYSA-N 1 0 142.202 0.002 40 0 ACABRO CC1(CF)C[NH2+]C1 257815318 351850766 /nfs/dbraw/zinc/85/07/66/351850766.db2.gz AZGBMWVNXQDYDN-UHFFFAOYSA-N 1 0 103.140 0.565 40 0 ACABRO CC[C@@H](F)C1C[NH2+]C1 257830044 351851858 /nfs/dbraw/zinc/85/18/58/351851858.db2.gz JDFNEVRFIPIVPE-ZCFIWIBFSA-N 1 0 117.167 0.954 40 0 ACABRO CCOc1ncnc2c1CC[NH2+]CC2 257828013 351851906 /nfs/dbraw/zinc/85/19/06/351851906.db2.gz ICRVHCZGYBXHJA-UHFFFAOYSA-N 1 0 193.250 0.564 40 0 ACABRO CC[C@H](F)C1C[NH2+]C1 257830043 351851938 /nfs/dbraw/zinc/85/19/38/351851938.db2.gz JDFNEVRFIPIVPE-LURJTMIESA-N 1 0 117.167 0.954 40 0 ACABRO FC(F)[C@@H]1[C@H]2C[NH2+]C[C@H]21 257855172 351853065 /nfs/dbraw/zinc/85/30/65/351853065.db2.gz TWOADOJJSNEDES-SCDXWVJYSA-N 1 0 133.141 0.717 40 0 ACABRO Cn1nc(N)cc1C[NH+]1CCCC1 257864899 351853119 /nfs/dbraw/zinc/85/31/19/351853119.db2.gz DAAVJMIFTARDSS-UHFFFAOYSA-N 1 0 180.255 0.598 40 0 ACABRO Cn1nc(N)cc1C[NH+]1CCCCC1 258001047 351857527 /nfs/dbraw/zinc/85/75/27/351857527.db2.gz ZBHJECBTLNZOSP-UHFFFAOYSA-N 1 0 194.282 0.988 40 0 ACABRO CCn1c(CC[NH3+])cccc1=O 258451740 351862401 /nfs/dbraw/zinc/86/24/01/351862401.db2.gz GBZRVRQORJMJBT-UHFFFAOYSA-N 1 0 166.224 0.369 40 0 ACABRO CC(C)(C[NH3+])c1ncccn1 259308764 351872636 /nfs/dbraw/zinc/87/26/36/351872636.db2.gz VSHJIFKHNOATEL-UHFFFAOYSA-N 1 0 151.213 0.713 40 0 ACABRO C[NH+]1CCC(c2cc(N)n[nH]2)CC1 259651839 351877421 /nfs/dbraw/zinc/87/74/21/351877421.db2.gz HFITWIILBJCFJJ-UHFFFAOYSA-N 1 0 180.255 0.801 40 0 ACABRO C[N@@H+]1CCC[C@@H](c2cc(N)n[nH]2)C1 259720733 351879015 /nfs/dbraw/zinc/87/90/15/351879015.db2.gz LUFPOLDXPCRTGW-SSDOTTSWSA-N 1 0 180.255 0.801 40 0 ACABRO C[N@@H+]1CCC[C@H](c2cc(N)n[nH]2)C1 259720739 351879097 /nfs/dbraw/zinc/87/90/97/351879097.db2.gz LUFPOLDXPCRTGW-ZETCQYMHSA-N 1 0 180.255 0.801 40 0 ACABRO COC(=O)C[C@H]1C[NH2+]CC[C@@H]1F 259922423 351881633 /nfs/dbraw/zinc/88/16/33/351881633.db2.gz PQTWDHFAVHJVIL-BQBZGAKWSA-N 1 0 175.203 0.497 40 0 ACABRO COC(=O)C[C@@H]1C[NH2+]CC[C@H]1F 259922485 351881782 /nfs/dbraw/zinc/88/17/82/351881782.db2.gz PQTWDHFAVHJVIL-RNFRBKRXSA-N 1 0 175.203 0.497 40 0 ACABRO COC(=O)C[C@@H]1C[NH2+]CC[C@@H]1F 259922510 351881785 /nfs/dbraw/zinc/88/17/85/351881785.db2.gz PQTWDHFAVHJVIL-RQJHMYQMSA-N 1 0 175.203 0.497 40 0 ACABRO COC(=O)C[C@H]1C[NH2+]CC[C@H]1F 259922461 351881969 /nfs/dbraw/zinc/88/19/69/351881969.db2.gz PQTWDHFAVHJVIL-NKWVEPMBSA-N 1 0 175.203 0.497 40 0 ACABRO C[NH2+]CC1(CF)CC1 261507584 351891918 /nfs/dbraw/zinc/89/19/18/351891918.db2.gz KBAPSBBBPMYWKI-UHFFFAOYSA-N 1 0 117.167 0.956 40 0 ACABRO C[C@@H]1C[NH2+][C@H](CF)C1 261507853 351892071 /nfs/dbraw/zinc/89/20/71/351892071.db2.gz MWAHNEBHCPKCKD-WDSKDSINSA-N 1 0 117.167 0.954 40 0 ACABRO [NH3+]C1CCN(c2cn[nH]c(=O)c2)CC1 306666628 351954644 /nfs/dbraw/zinc/95/46/44/351954644.db2.gz ZYNAXKDERNFCMN-UHFFFAOYSA-N 1 0 194.238 0.110 40 0 ACABRO C[C@@H]1CCC[N@@H+]([C@@H]2CCCNC2=O)C1 334473880 352071965 /nfs/dbraw/zinc/07/19/65/352071965.db2.gz LTLMJQSAFAFDAE-NXEZZACHSA-N 1 0 196.294 0.997 40 0 ACABRO C[C@@H]1CCC[N@@H+]([C@H]2CCCNC2=O)C1 334473888 352072183 /nfs/dbraw/zinc/07/21/83/352072183.db2.gz LTLMJQSAFAFDAE-ZJUUUORDSA-N 1 0 196.294 0.997 40 0 ACABRO CC(C)[N@H+](C)Cc1cc(N)n(C)n1 408715964 352158689 /nfs/dbraw/zinc/15/86/89/352158689.db2.gz HHJORVXSBQOPCZ-UHFFFAOYSA-N 1 0 182.271 0.843 40 0 ACABRO CCCOCc1c(C[NH3+])cnn1C 408715276 352157632 /nfs/dbraw/zinc/15/76/32/352157632.db2.gz ALBRMAOASZTFLT-UHFFFAOYSA-N 1 0 183.255 0.805 40 0 ACABRO CC(C)OCc1c(C[NH3+])cnn1C 408715970 352158331 /nfs/dbraw/zinc/15/83/31/352158331.db2.gz HIKFLOMLBBDYFN-UHFFFAOYSA-N 1 0 183.255 0.804 40 0 ACABRO COCCOCc1c(C[NH3+])cnn1C 408716770 352158529 /nfs/dbraw/zinc/15/85/29/352158529.db2.gz QTEJBWGTGVUFGQ-UHFFFAOYSA-N 1 0 199.254 0.042 40 0 ACABRO CCC[N@H+](C)Cc1cc(N)n(C)n1 408716114 352158539 /nfs/dbraw/zinc/15/85/39/352158539.db2.gz JBDFONDANSDWEF-UHFFFAOYSA-N 1 0 182.271 0.844 40 0 ACABRO Cc1c[nH+]c(NN)n1C 408717386 352158986 /nfs/dbraw/zinc/15/89/86/352158986.db2.gz ZHSYBFJIKCAGTK-UHFFFAOYSA-N 1 0 126.163 0.014 40 0 ACABRO CCOC(=O)c1cn(C)nc1C[NH3+] 408717413 352159285 /nfs/dbraw/zinc/15/92/85/352159285.db2.gz ZRVROEAXFBKWAX-UHFFFAOYSA-N 1 0 183.211 0.056 40 0 ACABRO COCc1c(C[NH3+])cnn1C 408717252 352159292 /nfs/dbraw/zinc/15/92/92/352159292.db2.gz XLQPABHYOMEDOH-UHFFFAOYSA-N 1 0 155.201 0.025 40 0 ACABRO CC1=C[C@@H]2CC(C)=NN2C(=[NH2+])N1 408969267 352159530 /nfs/dbraw/zinc/15/95/30/352159530.db2.gz KIZDAHJAILWNNW-SSDOTTSWSA-N 1 0 164.212 0.878 40 0 ACABRO CC1=C[C@H]2CC(C)=NN2C(=[NH2+])N1 408969268 352159570 /nfs/dbraw/zinc/15/95/70/352159570.db2.gz KIZDAHJAILWNNW-ZETCQYMHSA-N 1 0 164.212 0.878 40 0 ACABRO COC[C@@H]1C[NH2+]C[C@@H]1C 409425240 352160654 /nfs/dbraw/zinc/16/06/54/352160654.db2.gz ABYWCRRRPFRFQD-BQBZGAKWSA-N 1 0 129.203 0.488 40 0 ACABRO COC[C@H]1C[NH2+]C[C@@H]1C 409425246 352160721 /nfs/dbraw/zinc/16/07/21/352160721.db2.gz ABYWCRRRPFRFQD-NKWVEPMBSA-N 1 0 129.203 0.488 40 0 ACABRO COC[C@H]1C[NH2+]C[C@H]1C 409425247 352160726 /nfs/dbraw/zinc/16/07/26/352160726.db2.gz ABYWCRRRPFRFQD-RNFRBKRXSA-N 1 0 129.203 0.488 40 0 ACABRO COC[C@@H]1C[NH2+]C[C@H]1C 409425249 352160750 /nfs/dbraw/zinc/16/07/50/352160750.db2.gz ABYWCRRRPFRFQD-RQJHMYQMSA-N 1 0 129.203 0.488 40 0 ACABRO Cn1ncc2c1C[C@@H]([NH3+])CCC2 575425247 352201005 /nfs/dbraw/zinc/20/10/05/352201005.db2.gz RXVKRAJEDYRBHE-QMMMGPOBSA-N 1 0 165.240 0.626 40 0 ACABRO Cn1ncc2c1[C@H]([NH3+])CCS2 575410743 352198250 /nfs/dbraw/zinc/19/82/50/352198250.db2.gz DXQFQIVZLSEUGO-RXMQYKEDSA-N 1 0 169.253 0.916 40 0 ACABRO [NH3+][C@@H]1CCCN(c2cn[nH]c(=O)c2)C1 575415151 352198255 /nfs/dbraw/zinc/19/82/55/352198255.db2.gz MFHJSMUMNZGMGC-SSDOTTSWSA-N 1 0 194.238 0.110 40 0 ACABRO Cn1ncc2c1[C@@H]([NH3+])CCS2 575410744 352198272 /nfs/dbraw/zinc/19/82/72/352198272.db2.gz DXQFQIVZLSEUGO-YFKPBYRVSA-N 1 0 169.253 0.916 40 0 ACABRO Cc1nc(-c2cccn2CC[NH3+])no1 575415132 352198293 /nfs/dbraw/zinc/19/82/93/352198293.db2.gz JQXLJBYSURRVKU-UHFFFAOYSA-N 1 0 192.222 0.805 40 0 ACABRO [NH3+][C@H]1CCCN(c2cn[nH]c(=O)c2)C1 575415153 352198321 /nfs/dbraw/zinc/19/83/21/352198321.db2.gz MFHJSMUMNZGMGC-ZETCQYMHSA-N 1 0 194.238 0.110 40 0 ACABRO [NH3+]Cc1nncn1Cc1cccs1 575415173 352198469 /nfs/dbraw/zinc/19/84/69/352198469.db2.gz RFOJJWZKCXFQME-UHFFFAOYSA-N 1 0 194.263 0.847 40 0 ACABRO NC(=[NH2+])[C@@H]1CCc2n[nH]cc2C1 575422415 352199069 /nfs/dbraw/zinc/19/90/69/352199069.db2.gz BTNGPKWSRLDRCR-RXMQYKEDSA-N 1 0 164.212 0.451 40 0 ACABRO NC(=[NH2+])[C@H]1CCc2n[nH]cc2C1 575422659 352198843 /nfs/dbraw/zinc/19/88/43/352198843.db2.gz BTNGPKWSRLDRCR-YFKPBYRVSA-N 1 0 164.212 0.451 40 0 ACABRO C[C@H]1CC[NH2+][C@@H]1C(C)(C)O 575421881 352199236 /nfs/dbraw/zinc/19/92/36/352199236.db2.gz CGLSHZNBMRQELI-BQBZGAKWSA-N 1 0 143.230 0.755 40 0 ACABRO C[C@H]1CC[NH2+][C@H]1C(C)(C)O 575421889 352198924 /nfs/dbraw/zinc/19/89/24/352198924.db2.gz CGLSHZNBMRQELI-NKWVEPMBSA-N 1 0 143.230 0.755 40 0 ACABRO C[C@@H]1CC[NH2+][C@H]1C(C)(C)O 575421891 352198993 /nfs/dbraw/zinc/19/89/93/352198993.db2.gz CGLSHZNBMRQELI-RNFRBKRXSA-N 1 0 143.230 0.755 40 0 ACABRO C[C@@H]1CC[NH2+][C@@H]1C(C)(C)O 575421893 352199029 /nfs/dbraw/zinc/19/90/29/352199029.db2.gz CGLSHZNBMRQELI-RQJHMYQMSA-N 1 0 143.230 0.755 40 0 ACABRO C[C@H]1C[NH2+][C@@H](C(C)(C)O)C1 575423267 352199563 /nfs/dbraw/zinc/19/95/63/352199563.db2.gz LULSMVODTLODTF-RNFRBKRXSA-N 1 0 143.230 0.755 40 0 ACABRO C[C@@H]1C[NH2+][C@H](C(C)(C)O)C1 575423265 352199507 /nfs/dbraw/zinc/19/95/07/352199507.db2.gz LULSMVODTLODTF-BQBZGAKWSA-N 1 0 143.230 0.755 40 0 ACABRO C[C@H]1C[NH2+][C@H](C(C)(C)O)C1 575423268 352199539 /nfs/dbraw/zinc/19/95/39/352199539.db2.gz LULSMVODTLODTF-RQJHMYQMSA-N 1 0 143.230 0.755 40 0 ACABRO C[C@@H]1C[NH2+][C@@H](C(C)(C)O)C1 575423266 352199617 /nfs/dbraw/zinc/19/96/17/352199617.db2.gz LULSMVODTLODTF-NKWVEPMBSA-N 1 0 143.230 0.755 40 0 ACABRO CCn1ncc2c1C[C@H](C(N)=[NH2+])CC2 575424504 352200231 /nfs/dbraw/zinc/20/02/31/352200231.db2.gz LUXXPBQWBSROKV-SSDOTTSWSA-N 1 0 192.266 0.944 40 0 ACABRO Cn1ncc2c1C[C@@H](C[NH3+])CCC2 575423971 352200285 /nfs/dbraw/zinc/20/02/85/352200285.db2.gz IMBRBCJHQUAGEZ-QMMMGPOBSA-N 1 0 179.267 0.874 40 0 ACABRO [NH3+][C@H]1CCCc2c[nH]nc2C1 575424839 352200199 /nfs/dbraw/zinc/20/01/99/352200199.db2.gz OOFBUZHQERUFCB-ZETCQYMHSA-N 1 0 151.213 0.616 40 0 ACABRO NC(=[NH2+])[C@@H]1CCc2c[nH]nc2C1 575424479 352200218 /nfs/dbraw/zinc/20/02/18/352200218.db2.gz LRTLSTQKOFDMPE-RXMQYKEDSA-N 1 0 164.212 0.451 40 0 ACABRO NC(=[NH2+])[C@@H]1CCc2cnoc2C1 575424844 352200220 /nfs/dbraw/zinc/20/02/20/352200220.db2.gz OXYMYNMJYTWXAK-RXMQYKEDSA-N 1 0 165.196 0.715 40 0 ACABRO Cn1ncc2c1C[C@@H](C(N)=[NH2+])CC2 575424799 352200227 /nfs/dbraw/zinc/20/02/27/352200227.db2.gz NQSOLAJFBZBWAS-LURJTMIESA-N 1 0 178.239 0.461 40 0 ACABRO CCn1ncc2c1CC[C@H](C(N)=[NH2+])C2 575424767 352200237 /nfs/dbraw/zinc/20/02/37/352200237.db2.gz MILKWDYRVPRVQO-ZETCQYMHSA-N 1 0 192.266 0.944 40 0 ACABRO NC(=[NH2+])[C@@H]1CCc2oncc2C1 575424777 352200272 /nfs/dbraw/zinc/20/02/72/352200272.db2.gz MTTPINFPOJEBAL-RXMQYKEDSA-N 1 0 165.196 0.715 40 0 ACABRO Cn1ncc2c1C[C@H](C[NH3+])CCC2 575423970 352200294 /nfs/dbraw/zinc/20/02/94/352200294.db2.gz IMBRBCJHQUAGEZ-MRVPVSSYSA-N 1 0 179.267 0.874 40 0 ACABRO NC(=[NH2+])[C@H]1CCCc2c[nH]nc2C1 575424783 352200308 /nfs/dbraw/zinc/20/03/08/352200308.db2.gz MWGVFFJPVRUUOS-LURJTMIESA-N 1 0 178.239 0.841 40 0 ACABRO CCn1ncc2c1C[C@@H](C(N)=[NH2+])CC2 575424509 352200310 /nfs/dbraw/zinc/20/03/10/352200310.db2.gz LUXXPBQWBSROKV-ZETCQYMHSA-N 1 0 192.266 0.944 40 0 ACABRO Cn1ncc2c1C[C@H](C(N)=[NH2+])CCC2 575424530 352200317 /nfs/dbraw/zinc/20/03/17/352200317.db2.gz MEOXTUAALIUKSK-SSDOTTSWSA-N 1 0 192.266 0.851 40 0 ACABRO Cn1ncc2c1C[C@H](C(N)=[NH2+])CC2 575424800 352200326 /nfs/dbraw/zinc/20/03/26/352200326.db2.gz NQSOLAJFBZBWAS-ZCFIWIBFSA-N 1 0 178.239 0.461 40 0 ACABRO NC(=[NH2+])[C@H]1CCc2cnoc2C1 575424845 352200328 /nfs/dbraw/zinc/20/03/28/352200328.db2.gz OXYMYNMJYTWXAK-YFKPBYRVSA-N 1 0 165.196 0.715 40 0 ACABRO Cn1ncc2c1C[C@@H](C(N)=[NH2+])CCC2 575424532 352200335 /nfs/dbraw/zinc/20/03/35/352200335.db2.gz MEOXTUAALIUKSK-ZETCQYMHSA-N 1 0 192.266 0.851 40 0 ACABRO [NH3+][C@@H]1CCCc2c[nH]nc2C1 575424838 352200341 /nfs/dbraw/zinc/20/03/41/352200341.db2.gz OOFBUZHQERUFCB-SSDOTTSWSA-N 1 0 151.213 0.616 40 0 ACABRO NC(=[NH2+])[C@@H]1CCCc2c[nH]nc2C1 575424784 352200355 /nfs/dbraw/zinc/20/03/55/352200355.db2.gz MWGVFFJPVRUUOS-ZCFIWIBFSA-N 1 0 178.239 0.841 40 0 ACABRO CCn1ncc2c1CC[C@@H](C(N)=[NH2+])C2 575424766 352200364 /nfs/dbraw/zinc/20/03/64/352200364.db2.gz MILKWDYRVPRVQO-SSDOTTSWSA-N 1 0 192.266 0.944 40 0 ACABRO NC(=[NH2+])[C@H]1CCc2c[nH]nc2C1 575424480 352200378 /nfs/dbraw/zinc/20/03/78/352200378.db2.gz LRTLSTQKOFDMPE-YFKPBYRVSA-N 1 0 164.212 0.451 40 0 ACABRO NC(=[NH2+])[C@H]1CCc2oncc2C1 575424778 352200407 /nfs/dbraw/zinc/20/04/07/352200407.db2.gz MTTPINFPOJEBAL-YFKPBYRVSA-N 1 0 165.196 0.715 40 0 ACABRO Cn1ncc2c1C[C@H]([NH3+])CCC2 575425246 352200876 /nfs/dbraw/zinc/20/08/76/352200876.db2.gz RXVKRAJEDYRBHE-MRVPVSSYSA-N 1 0 165.240 0.626 40 0 ACABRO Cn1ncc2c1CC[C@H](C(N)=[NH2+])C2 575425607 352200917 /nfs/dbraw/zinc/20/09/17/352200917.db2.gz ULOQOFOXLQTKKZ-LURJTMIESA-N 1 0 178.239 0.461 40 0 ACABRO Cn1ncc2c1CC[C@@H](C(N)=[NH2+])C2 575425608 352200956 /nfs/dbraw/zinc/20/09/56/352200956.db2.gz ULOQOFOXLQTKKZ-ZCFIWIBFSA-N 1 0 178.239 0.461 40 0 ACABRO [NH3+]C[C@H]1CCCc2c[nH]nc2C1 575425839 352200959 /nfs/dbraw/zinc/20/09/59/352200959.db2.gz XVSWOAWNYXYGCX-ZETCQYMHSA-N 1 0 165.240 0.863 40 0 ACABRO [NH3+][C@H]1CCCc2cnoc2C1 575424862 352200971 /nfs/dbraw/zinc/20/09/71/352200971.db2.gz PNHRNPGGCIAEKP-ZETCQYMHSA-N 1 0 152.197 0.881 40 0 ACABRO [NH3+][C@@H]1CCCc2cnoc2C1 575424861 352201002 /nfs/dbraw/zinc/20/10/02/352201002.db2.gz PNHRNPGGCIAEKP-SSDOTTSWSA-N 1 0 152.197 0.881 40 0 ACABRO [NH3+]C[C@@H]1CCCc2c[nH]nc2C1 575425838 352201048 /nfs/dbraw/zinc/20/10/48/352201048.db2.gz XVSWOAWNYXYGCX-SSDOTTSWSA-N 1 0 165.240 0.863 40 0 ACABRO C[C@@H]1COCCC12C[NH2+]C2 575440867 352205146 /nfs/dbraw/zinc/20/51/46/352205146.db2.gz RVCZOTOVCFEDMR-SSDOTTSWSA-N 1 0 141.214 0.632 40 0 ACABRO C[C@H]1C[C@H]([NH3+])C[C@@H](C)S1(=O)=O 575441038 352205167 /nfs/dbraw/zinc/20/51/67/352205167.db2.gz OSNCVSWVSAREMP-KVSKUHBBSA-N 1 0 177.269 0.299 40 0 ACABRO F[C@@H]1C[NH2+]CCC12COC2 575440792 352205190 /nfs/dbraw/zinc/20/51/90/352205190.db2.gz FSBNZGMVVBQASA-ZCFIWIBFSA-N 1 0 145.177 0.334 40 0 ACABRO FC1(F)COCCC12C[NH2+]C2 575440855 352205236 /nfs/dbraw/zinc/20/52/36/352205236.db2.gz OUXPWLQDQIUZSM-UHFFFAOYSA-N 1 0 163.167 0.632 40 0 ACABRO F[C@H]1C[NH2+]CCC12COC2 575440791 352205263 /nfs/dbraw/zinc/20/52/63/352205263.db2.gz FSBNZGMVVBQASA-LURJTMIESA-N 1 0 145.177 0.334 40 0 ACABRO C[C@@H]1CC([NH3+])C[C@@H](C)S1(=O)=O 575441039 352205277 /nfs/dbraw/zinc/20/52/77/352205277.db2.gz OSNCVSWVSAREMP-PHDIDXHHSA-N 1 0 177.269 0.299 40 0 ACABRO F[C@@H]1COCCC12C[NH2+]C2 575440864 352205287 /nfs/dbraw/zinc/20/52/87/352205287.db2.gz REGPLRSRTQYOMG-ZCFIWIBFSA-N 1 0 145.177 0.334 40 0 ACABRO F[C@H]1COCCC12C[NH2+]C2 575440863 352205299 /nfs/dbraw/zinc/20/52/99/352205299.db2.gz REGPLRSRTQYOMG-LURJTMIESA-N 1 0 145.177 0.334 40 0 ACABRO C[C@H]1COCCC12C[NH2+]C2 575440868 352205311 /nfs/dbraw/zinc/20/53/11/352205311.db2.gz RVCZOTOVCFEDMR-ZETCQYMHSA-N 1 0 141.214 0.632 40 0 ACABRO [NH3+]C[C@]12CCCN1CC(F)(F)C2 575440857 352205355 /nfs/dbraw/zinc/20/53/55/352205355.db2.gz PFUZGLKIGLJUNK-SSDOTTSWSA-N 1 0 176.210 0.819 40 0 ACABRO C[C@H]1CC([NH3+])C[C@H](C)S1(=O)=O 575441040 352205365 /nfs/dbraw/zinc/20/53/65/352205365.db2.gz OSNCVSWVSAREMP-WDSKDSINSA-N 1 0 177.269 0.299 40 0 ACABRO [NH3+]Cc1cc(F)n[nH]1 575441097 352205523 /nfs/dbraw/zinc/20/55/23/352205523.db2.gz XEJJOYIBZZHRDU-UHFFFAOYSA-N 1 0 115.111 0.008 40 0 ACABRO [NH3+]C[C@@]12CCCN1CC(F)(F)C2 575440858 352205589 /nfs/dbraw/zinc/20/55/89/352205589.db2.gz PFUZGLKIGLJUNK-ZETCQYMHSA-N 1 0 176.210 0.819 40 0 ACABRO C[NH2+][C@@H]1CCOC2(COC2)C1 575482942 352318635 /nfs/dbraw/zinc/31/86/35/352318635.db2.gz KAXDLANQANOGQR-SSDOTTSWSA-N 1 0 157.213 0.154 40 0 ACABRO C[NH2+][C@H]1CCOC2(COC2)C1 575482943 352318690 /nfs/dbraw/zinc/31/86/90/352318690.db2.gz KAXDLANQANOGQR-ZETCQYMHSA-N 1 0 157.213 0.154 40 0 ACABRO CC[NH2+][C@@H]1CCOC2(COC2)C1 575483974 352324839 /nfs/dbraw/zinc/32/48/39/352324839.db2.gz SZPLQSNMKXBHAH-MRVPVSSYSA-N 1 0 171.240 0.544 40 0 ACABRO CC[NH2+][C@H]1CCOC2(COC2)C1 575483977 352324913 /nfs/dbraw/zinc/32/49/13/352324913.db2.gz SZPLQSNMKXBHAH-QMMMGPOBSA-N 1 0 171.240 0.544 40 0 ACABRO CC[NH2+][C@@H]1COC2(COC2)C1 575496886 352387572 /nfs/dbraw/zinc/38/75/72/352387572.db2.gz BUCMUSJCFKIJAY-ZETCQYMHSA-N 1 0 157.213 0.154 40 0 ACABRO CC[NH2+][C@H]1COC2(COC2)C1 575496884 352387747 /nfs/dbraw/zinc/38/77/47/352387747.db2.gz BUCMUSJCFKIJAY-SSDOTTSWSA-N 1 0 157.213 0.154 40 0 ACABRO C[NH2+][C@H]1COC2(CCC2)C1 575507225 352439693 /nfs/dbraw/zinc/43/96/93/352439693.db2.gz KQRFUEXNLHTBLA-SSDOTTSWSA-N 1 0 141.214 0.917 40 0 ACABRO C[NH2+][C@@H]1COC2(CCC2)C1 575507226 352440221 /nfs/dbraw/zinc/44/02/21/352440221.db2.gz KQRFUEXNLHTBLA-ZETCQYMHSA-N 1 0 141.214 0.917 40 0 ACABRO [NH3+]CC1(CO)CCC(=O)CC1 575631022 352868845 /nfs/dbraw/zinc/86/88/45/352868845.db2.gz IDAIKHPAARLUKE-UHFFFAOYSA-N 1 0 157.213 0.067 40 0 ACABRO CC(C)(C)[NH2+][C@@H]1CCCNC1=O 585148625 352911909 /nfs/dbraw/zinc/91/19/09/352911909.db2.gz TWLCDQOZFYRXGB-SSDOTTSWSA-N 1 0 170.256 0.653 40 0 ACABRO CC1(C)[C@H]2CC[C@]([NH3+])(C2)[C@@H]1[NH3+] 19370043 371625450 /nfs/dbraw/zinc/62/54/50/371625450.db2.gz QBNSDCDYOGZSDP-OOZYFLPDSA-N 1 0 154.257 0.851 40 0 ACABRO CC[C@@H](C)[C@@H]([NH3+])C(=O)N1CCCC1 19434530 371626487 /nfs/dbraw/zinc/62/64/87/371626487.db2.gz IMCMJLZQYAUSFW-RKDXNWHRSA-N 1 0 184.283 0.982 40 0 ACABRO C[C@@H]1CCCN(C(=O)CCC[NH3+])C1 19434598 371626674 /nfs/dbraw/zinc/62/66/74/371626674.db2.gz COCJFVBYPHTAGM-SECBINFHSA-N 1 0 184.283 0.984 40 0 ACABRO Cc1cnc(NC(=O)[C@H](C)[NH3+])s1 19429055 371626814 /nfs/dbraw/zinc/62/68/14/371626814.db2.gz HVWBNADEXBDLPH-YFKPBYRVSA-N 1 0 185.252 0.737 40 0 ACABRO Cc1cnc(NC(=O)[C@@H](C)[NH3+])s1 19429053 371626996 /nfs/dbraw/zinc/62/69/96/371626996.db2.gz HVWBNADEXBDLPH-RXMQYKEDSA-N 1 0 185.252 0.737 40 0 ACABRO O[C@H]1CCC[N@@H+]2CCCC[C@@H]12 32227798 371631096 /nfs/dbraw/zinc/63/10/96/371631096.db2.gz MTVNMVKUNMOINI-IUCAKERBSA-N 1 0 155.241 0.996 40 0 ACABRO O[C@@H]1CCC[N@@H+]2CCCC[C@@H]12 32227795 371631212 /nfs/dbraw/zinc/63/12/12/371631212.db2.gz MTVNMVKUNMOINI-DTWKUNHWSA-N 1 0 155.241 0.996 40 0 ACABRO C[C@@H]1CCN(C)[C@H](C[NH3+])C1 75769067 371648615 /nfs/dbraw/zinc/64/86/15/371648615.db2.gz SQAOMMIAXLVXMC-SFYZADRCSA-N 1 0 142.246 0.675 40 0 in-vitro ACABRO C[C@@H]1CC[C@H]1C[NH3+] 85632493 371651895 /nfs/dbraw/zinc/65/18/95/371651895.db2.gz IAYACHHAXQZZTQ-RITPCOANSA-N 1 0 99.177 0.991 40 0 ACABRO C[C@@H]1CC[C@@H]1C[NH3+] 85632489 371652053 /nfs/dbraw/zinc/65/20/53/371652053.db2.gz IAYACHHAXQZZTQ-PHDIDXHHSA-N 1 0 99.177 0.991 40 0 ACABRO c1cnc(CNC2CC[NH2+]CC2)cn1 91352869 371655473 /nfs/dbraw/zinc/65/54/73/371655473.db2.gz FMBXVFKAHHPCSP-UHFFFAOYSA-N 1 0 192.266 0.318 40 0 ACABRO O[C@]1(CC2CC2)CCC[NH2+]C1 161152514 371670603 /nfs/dbraw/zinc/67/06/03/371670603.db2.gz MZKSYSOJQTUKDQ-VIFPVBQESA-N 1 0 155.241 0.901 40 0 ACABRO O[C@@]1(CC2CC2)CC[NH2+]C1 161152741 371670791 /nfs/dbraw/zinc/67/07/91/371670791.db2.gz PCJCNVQNQWNVRM-MRVPVSSYSA-N 1 0 141.214 0.511 40 0 ACABRO O[C@]1(CC2CC2)CC[NH2+]C1 161152857 371670847 /nfs/dbraw/zinc/67/08/47/371670847.db2.gz PCJCNVQNQWNVRM-QMMMGPOBSA-N 1 0 141.214 0.511 40 0 ACABRO O[C@@]1(CC2CC2)CCC[NH2+]C1 161152619 371670877 /nfs/dbraw/zinc/67/08/77/371670877.db2.gz MZKSYSOJQTUKDQ-SECBINFHSA-N 1 0 155.241 0.901 40 0 ACABRO OC[C@H]1CC[NH2+]C[C@@H]1C(F)(F)F 199714774 371700014 /nfs/dbraw/zinc/70/00/14/371700014.db2.gz MRSVGXPIIQONNY-RITPCOANSA-N 1 0 183.173 0.767 40 0 ACABRO OC[C@@H]1CC[NH2+]C[C@@H]1C(F)(F)F 199714743 371700081 /nfs/dbraw/zinc/70/00/81/371700081.db2.gz MRSVGXPIIQONNY-WDSKDSINSA-N 1 0 183.173 0.767 40 0 ACABRO OC[C@@H]1CC[NH2+]C[C@H]1C(F)(F)F 199714759 371700087 /nfs/dbraw/zinc/70/00/87/371700087.db2.gz MRSVGXPIIQONNY-NTSWFWBYSA-N 1 0 183.173 0.767 40 0 ACABRO CON(C)C(=O)[C@H]1CCC[N@H+](C)C1 200637313 371701832 /nfs/dbraw/zinc/70/18/32/371701832.db2.gz AUONXFUBMGPECT-QMMMGPOBSA-N 1 0 186.255 0.348 40 0 ACABRO CCCNOCC[NH+](C)C 205046715 371705732 /nfs/dbraw/zinc/70/57/32/371705732.db2.gz YJACRQORVHIIAB-UHFFFAOYSA-N 1 0 146.234 0.479 40 0 ACABRO C[C@@H]1CNCC2(CCCC2)[NH2+]1 212959706 371709080 /nfs/dbraw/zinc/70/90/80/371709080.db2.gz YGBLPCAAJVBKQS-MRVPVSSYSA-N 1 0 154.257 0.881 40 0 ACABRO O=Cc1cc2c(o1)CC[NH2+]C2 217471740 371710404 /nfs/dbraw/zinc/71/04/04/371710404.db2.gz AJEDRQYSUPJXEK-UHFFFAOYSA-N 1 0 151.165 0.738 40 0 ACABRO C[C@@H]1C[C@H](C[NH3+])C(=O)N(C)C1 217545301 371711155 /nfs/dbraw/zinc/71/11/55/371711155.db2.gz YMBXJJNRACTPPT-RNFRBKRXSA-N 1 0 156.229 0.060 40 0 ACABRO C[C@@H]1CCN(C)C(=O)[C@@H]1C[NH3+] 217544397 371711165 /nfs/dbraw/zinc/71/11/65/371711165.db2.gz SXOHBDSYPJAUSG-RNFRBKRXSA-N 1 0 156.229 0.060 40 0 ACABRO C[C@@H]1[NH2+]CCC[C@H]1C(=O)NC1CC1 217531379 371711209 /nfs/dbraw/zinc/71/12/09/371711209.db2.gz LPABOCORWYQVNX-IONNQARKSA-N 1 0 182.267 0.653 40 0 ACABRO OCCc1cc2c(o1)CC[NH2+]C2 217472420 371711310 /nfs/dbraw/zinc/71/13/10/371711310.db2.gz OBNDQMBOYWULDB-UHFFFAOYSA-N 1 0 167.208 0.460 40 0 ACABRO C[C@@H]1[NH2+]CCC[C@@H]1C(=O)NC1CC1 217531216 371711359 /nfs/dbraw/zinc/71/13/59/371711359.db2.gz LPABOCORWYQVNX-CBAPKCEASA-N 1 0 182.267 0.653 40 0 ACABRO C[C@@H]1CCN(C)C(=O)[C@H]1C[NH3+] 217544538 371711381 /nfs/dbraw/zinc/71/13/81/371711381.db2.gz SXOHBDSYPJAUSG-RQJHMYQMSA-N 1 0 156.229 0.060 40 0 ACABRO C[C@@H]1CC[NH2+]C[C@H]1C(=O)N(C)C 217781295 371712199 /nfs/dbraw/zinc/71/21/99/371712199.db2.gz IJVMQWQUSSPNMT-HTQZYQBOSA-N 1 0 170.256 0.320 40 0 ACABRO CCn1nc(C)c(C[NH3+])c1F 238856355 371731631 /nfs/dbraw/zinc/73/16/31/371731631.db2.gz VTGYZPQLULXBTP-UHFFFAOYSA-N 1 0 157.192 0.809 40 0 ACABRO CCn1ncc(C[NH3+])c1F 238856164 371731673 /nfs/dbraw/zinc/73/16/73/371731673.db2.gz VEMCPAZGYLFABU-UHFFFAOYSA-N 1 0 143.165 0.501 40 0 ACABRO CC1(C[N@H+]2C[C@@H]3[C@@H](CO)[C@@H]3C2)COC1 644714615 371901102 /nfs/dbraw/zinc/90/11/02/371901102.db2.gz OHWJXEZZAMCJIO-MYJAWHEDSA-N 1 0 197.278 0.193 40 0 ACABRO c1cnc(C[C@@H]2C[NH2+]CCOC2)nc1 20445352 375291042 /nfs/dbraw/zinc/29/10/42/375291042.db2.gz YBXOUTQCYHOZPP-SECBINFHSA-N 1 0 193.250 0.255 40 0 ACABRO c1cnc(C[C@H]2C[NH2+]CCOC2)nc1 20445347 375291221 /nfs/dbraw/zinc/29/12/21/375291221.db2.gz YBXOUTQCYHOZPP-VIFPVBQESA-N 1 0 193.250 0.255 40 0 ACABRO Cc1nc(CC[NH3+])n(C)c1C 20445512 375291249 /nfs/dbraw/zinc/29/12/49/375291249.db2.gz VKXVFSUYQSAZPI-UHFFFAOYSA-N 1 0 153.229 0.538 40 0 ACABRO C[NH+](C)CCCNc1cnccn1 21059132 375291412 /nfs/dbraw/zinc/29/14/12/375291412.db2.gz DPIXGTGMYNHHCT-UHFFFAOYSA-N 1 0 180.255 0.840 40 0 ACABRO Cc1nc(C)n2c1C[NH2+]CC2 20444055 375291852 /nfs/dbraw/zinc/29/18/52/375291852.db2.gz PJGDNWHBPXCOKM-UHFFFAOYSA-N 1 0 151.213 0.603 40 0 in-vitro ACABRO O[C@@H]1C[NH2+]CCc2sccc21 35975659 375296015 /nfs/dbraw/zinc/29/60/15/375296015.db2.gz DDPZHHCKZWIJJB-SSDOTTSWSA-N 1 0 169.249 0.927 40 0 ACABRO O[C@H]1COC[C@@H]1[NH2+]Cc1ccccc1 37873810 375297090 /nfs/dbraw/zinc/29/70/90/375297090.db2.gz PPYCPKIAXTYTGE-QWRGUYRKSA-N 1 0 193.246 0.536 40 0 ACABRO CC[NH2+][C@H](CN)C(C)C 50270231 375299355 /nfs/dbraw/zinc/29/93/55/375299355.db2.gz ZKTJLVBPXGRVEG-SSDOTTSWSA-N 1 0 130.235 0.579 40 0 ACABRO CC[NH2+][C@@H](CN)C(C)C 50270230 375299918 /nfs/dbraw/zinc/29/99/18/375299918.db2.gz ZKTJLVBPXGRVEG-ZETCQYMHSA-N 1 0 130.235 0.579 40 0 ACABRO CC[NH2+][C@@H](CC)CN 50270218 375300055 /nfs/dbraw/zinc/30/00/55/375300055.db2.gz TZGWVMCBTLZVCS-LURJTMIESA-N 1 0 116.208 0.333 40 0 ACABRO OC[C@H]1CC[N@H+](CC2CC2)C1 51887264 375302147 /nfs/dbraw/zinc/30/21/47/375302147.db2.gz UFPFRNWVKGIXEQ-VIFPVBQESA-N 1 0 155.241 0.711 40 0 ACABRO OC[C@@H]1CC[N@H+](CC2CC2)C1 51887265 375302494 /nfs/dbraw/zinc/30/24/94/375302494.db2.gz UFPFRNWVKGIXEQ-SECBINFHSA-N 1 0 155.241 0.711 40 0 ACABRO CC(=O)NCC[NH+]1CCCCC1 70224997 375324819 /nfs/dbraw/zinc/32/48/19/375324819.db2.gz PIYLHTJFTFTQPU-UHFFFAOYSA-N 1 0 170.256 0.608 40 0 ACABRO CN(C)C(=O)N(C)C1CC[NH2+]CC1 83824149 375381190 /nfs/dbraw/zinc/38/11/90/375381190.db2.gz DZUZLBTZNLUFDR-UHFFFAOYSA-N 1 0 185.271 0.352 40 0 ACABRO FC(F)OC[C@@H]1CCC[NH2+]1 158844866 375396314 /nfs/dbraw/zinc/39/63/14/375396314.db2.gz PBWSPIRCCNCEFJ-YFKPBYRVSA-N 1 0 151.156 0.978 40 0 ACABRO FC(F)OC[C@H]1CCC[NH2+]1 158844721 375396350 /nfs/dbraw/zinc/39/63/50/375396350.db2.gz PBWSPIRCCNCEFJ-RXMQYKEDSA-N 1 0 151.156 0.978 40 0 ACABRO Cc1ccc2c(n1)NC(=O)[C@H]([NH3+])C2 209165465 375414708 /nfs/dbraw/zinc/41/47/08/375414708.db2.gz AYKCTYHPYKKZHV-SSDOTTSWSA-N 1 0 177.207 0.212 40 0 ACABRO Cc1ncc([C@@H]([NH3+])[C@H]2CCCO2)cn1 217684374 375418801 /nfs/dbraw/zinc/41/88/01/375418801.db2.gz JMKLXKBINPTZJT-NXEZZACHSA-N 1 0 193.250 0.964 40 0 ACABRO Cc1ncc([C@@H]([NH3+])[C@@H]2CCCO2)cn1 217684218 375418818 /nfs/dbraw/zinc/41/88/18/375418818.db2.gz JMKLXKBINPTZJT-VHSXEESVSA-N 1 0 193.250 0.964 40 0 ACABRO C[C@@H]1COc2c(C[NH3+])cnn2C1 217693459 375418899 /nfs/dbraw/zinc/41/88/99/375418899.db2.gz UIZRCIZBNCMEQO-LURJTMIESA-N 1 0 167.212 0.370 40 0 ACABRO Cc1ncc([C@H]([NH3+])[C@@H]2CCCO2)cn1 217684294 375418928 /nfs/dbraw/zinc/41/89/28/375418928.db2.gz JMKLXKBINPTZJT-UWVGGRQHSA-N 1 0 193.250 0.964 40 0 ACABRO CC(C)N1CC[C@@H]([NH3+])[C@@H](F)C1 238181020 375427038 /nfs/dbraw/zinc/42/70/38/375427038.db2.gz WHUGASPCEPXQQM-JGVFFNPUSA-N 1 0 160.236 0.766 40 0 ACABRO CC(C)N1CC[C@H]([NH3+])[C@@H](F)C1 238181766 375427129 /nfs/dbraw/zinc/42/71/29/375427129.db2.gz WHUGASPCEPXQQM-YUMQZZPRSA-N 1 0 160.236 0.766 40 0 ACABRO CC[C@@H]1[NH2+]CCC[C@]12CCC(=O)N2 306142453 375438655 /nfs/dbraw/zinc/43/86/55/375438655.db2.gz WZMNYJRQWLYQRL-WPRPVWTQSA-N 1 0 182.267 0.797 40 0 ACABRO c1cnc(N2CC[C@@]23CC[NH2+]C3)nc1 306133574 375438815 /nfs/dbraw/zinc/43/88/15/375438815.db2.gz MPZXXHNDSUOMKN-SNVBAGLBSA-N 1 0 190.250 0.419 40 0 ACABRO CCn1cc2c(n1)C[NH2+]C[C@@H]2COC 306143568 375438932 /nfs/dbraw/zinc/43/89/32/375438932.db2.gz YFQJXDNFTCSYDY-MRVPVSSYSA-N 1 0 195.266 0.736 40 0 ACABRO CCn1cc2c(n1)C[NH2+]C[C@H]2COC 306143569 375439051 /nfs/dbraw/zinc/43/90/51/375439051.db2.gz YFQJXDNFTCSYDY-QMMMGPOBSA-N 1 0 195.266 0.736 40 0 ACABRO CC(C)C[C@H]1C[NH2+]CC2(COC2)N1 306145445 375439154 /nfs/dbraw/zinc/43/91/54/375439154.db2.gz FPVAIACKWIOPJZ-VIFPVBQESA-N 1 0 184.283 0.363 40 0 ACABRO c1cnc(N2CC[C@]23CC[NH2+]C3)nc1 306133573 375439180 /nfs/dbraw/zinc/43/91/80/375439180.db2.gz MPZXXHNDSUOMKN-JTQLQIEISA-N 1 0 190.250 0.419 40 0 ACABRO CCn1c(C)c[nH+]c1NN 17773968 409314658 /nfs/dbraw/zinc/31/46/58/409314658.db2.gz FGGSOGNDBIDCCI-UHFFFAOYSA-N 1 0 140.190 0.497 40 0 ACABRO CCC1N(C)CCC[N@@H+]1C 19319381 409315060 /nfs/dbraw/zinc/31/50/60/409315060.db2.gz SFPKPXDJZVKVRD-UHFFFAOYSA-N 1 0 142.246 0.990 40 0 ACABRO CN(C(=O)C1CC1)C1CC[NH2+]CC1 36282834 409317796 /nfs/dbraw/zinc/31/77/96/409317796.db2.gz BEYSJRJRDDRSAW-UHFFFAOYSA-N 1 0 182.267 0.607 40 0 ACABRO CCc1cc[nH+]c(NN)c1 104535838 409453625 /nfs/dbraw/zinc/45/36/25/409453625.db2.gz FDOWNLFBKGMCFM-UHFFFAOYSA-N 1 0 137.186 0.930 40 0 ACABRO CCCN1C[C@@H]2C[C@H]1C[NH2+]2 116205150 409464840 /nfs/dbraw/zinc/46/48/40/409464840.db2.gz IVGISBPGQHDBSI-YUMQZZPRSA-N 1 0 140.230 0.443 40 0 ACABRO Cc1cc(C[NH2+][C@H]2C[C@H](O)C2)nn1C 657809375 409498181 /nfs/dbraw/zinc/49/81/81/409498181.db2.gz XCNQGFOWKUGWHA-CZMCAQCFSA-N 1 0 195.266 0.341 40 0 ACABRO CC1(C)SCC[NH+]=C1NO 196135912 409506367 /nfs/dbraw/zinc/50/63/67/409506367.db2.gz SRCWCOJDSPTXLF-UHFFFAOYSA-N 1 0 160.242 0.889 40 0 ACABRO C[Si]1(C)C[C@@H]([NH3+])[C@@H](N)C1 196394375 409506909 /nfs/dbraw/zinc/50/69/09/409506909.db2.gz JRCSGAFDQAQZCX-OLQVQODUSA-N 1 0 144.294 0.363 40 0 ACABRO C[C@@H]1C[C@H]2C[NH2+]CC[C@@H]2O1 218706079 409514665 /nfs/dbraw/zinc/51/46/65/409514665.db2.gz XPIMHZZYRMKPNT-CSMHCCOUSA-N 1 0 141.214 0.773 40 0 ACABRO CC(C)CNC(=[NH2+])CO 218745024 409514832 /nfs/dbraw/zinc/51/48/32/409514832.db2.gz YPUMGKXWDWGMFF-UHFFFAOYSA-N 1 0 130.191 0.202 40 0 ACABRO C[C@@H](C(N)=O)[N@@H+]1CC2CC1(C)C2 662379784 409724183 /nfs/dbraw/zinc/72/41/83/409724183.db2.gz AFNWUZPOLLLLAO-PTNSZRNDSA-N 1 0 168.240 0.345 40 0 ACABRO C[C@H](C(N)=O)[N@@H+]1CC2CC1(C)C2 662379785 409724262 /nfs/dbraw/zinc/72/42/62/409724262.db2.gz AFNWUZPOLLLLAO-SXJRXYEXSA-N 1 0 168.240 0.345 40 0 ACABRO CC12CC(C[N@@H+]1CCO)C2 662383261 409726382 /nfs/dbraw/zinc/72/63/82/409726382.db2.gz JZGDYVSQLURYLV-UHFFFAOYSA-N 1 0 141.214 0.463 40 0 ACABRO CC12CC(C[N@@H+]1C[C@@H]1CCC(=O)N1)C2 662386237 409729041 /nfs/dbraw/zinc/72/90/41/409729041.db2.gz ZEOPVZZXOFZMAQ-YUCVTWSNSA-N 1 0 194.278 0.749 40 0 ACABRO CC[NH+](CC)Cc1cc(N)nn1C 408715978 410043972 /nfs/dbraw/zinc/04/39/72/410043972.db2.gz HJZFLAKFROCTQD-UHFFFAOYSA-N 1 0 182.271 0.844 40 0 ACABRO CCC[N@H+](C)Cc1cc(N)nn1C 408716367 410044279 /nfs/dbraw/zinc/04/42/79/410044279.db2.gz LZPSMXPOVPMBFJ-UHFFFAOYSA-N 1 0 182.271 0.844 40 0 ACABRO CC[N@H+](C)Cc1cc(N)nn1C 408717274 410044401 /nfs/dbraw/zinc/04/44/01/410044401.db2.gz XWKXNSPHXFMOHW-UHFFFAOYSA-N 1 0 168.244 0.454 40 0 ACABRO CC(C)[N@H+](C)Cc1cc(N)nn1C 408717230 410044478 /nfs/dbraw/zinc/04/44/78/410044478.db2.gz XDLGSQDZRFDYRO-UHFFFAOYSA-N 1 0 182.271 0.843 40 0 ACABRO CCn1nc(N)cc1C[N@H+](C)CC 408715544 410045013 /nfs/dbraw/zinc/04/50/13/410045013.db2.gz BORRYMRUWCLZNV-UHFFFAOYSA-N 1 0 182.271 0.937 40 0 ACABRO CCC(=O)N1CCC[NH2+]C1 104701756 573203450 /nfs/dbraw/zinc/20/34/50/573203450.db2.gz UOIGFAMGVMVFEP-UHFFFAOYSA-N 1 0 142.202 0.176 40 0 ACABRO C[C@@H]1C[C@]1([NH3+])c1cnn(C)c1 86198826 573302832 /nfs/dbraw/zinc/30/28/32/573302832.db2.gz JPVKPTLFDDQSIE-HTRCEHHLSA-N 1 0 151.213 0.614 40 0 ACABRO C[C@H]1C[C@]1([NH3+])c1cnn(C)c1 86198827 573303592 /nfs/dbraw/zinc/30/35/92/573303592.db2.gz JPVKPTLFDDQSIE-POYBYMJQSA-N 1 0 151.213 0.614 40 0 ACABRO C=CC(=O)N1C[C@H](C)[NH2+]C[C@H]1C 83124339 573416594 /nfs/dbraw/zinc/41/65/94/573416594.db2.gz GBQUXCUNKXKAOH-JGVFFNPUSA-N 1 0 168.240 0.381 40 0 ACABRO [NH3+]CCc1cc(Br)no1 107250678 573446585 /nfs/dbraw/zinc/44/65/85/573446585.db2.gz QEIHHMYEMPGRHM-UHFFFAOYSA-N 1 0 191.028 0.938 40 0 ACABRO C[C@H]([NH3+])c1cccn2cnnc12 107315295 573500482 /nfs/dbraw/zinc/50/04/82/573500482.db2.gz FEKLXONBZFVJMZ-LURJTMIESA-N 1 0 162.196 0.749 40 0 ACABRO COC(=O)[C@H](C)[C@@H]1CCC[NH2+]C1 107333081 573531986 /nfs/dbraw/zinc/53/19/86/573531986.db2.gz TTYJHBMVCJYYQI-HTQZYQBOSA-N 1 0 171.240 0.795 40 0 in-vitro ACABRO [NH3+]C[C@H]1CC[C@@H]1F 257828304 573532471 /nfs/dbraw/zinc/53/24/71/573532471.db2.gz IFFWJPPRKXYGIB-UHNVWZDZSA-N 1 0 103.140 0.693 40 0 ACABRO C[NH2+]C[C@H]1CC[C@@H]1F 257829325 573536822 /nfs/dbraw/zinc/53/68/22/573536822.db2.gz IVXPVOQQNHJVSP-RITPCOANSA-N 1 0 117.167 0.954 40 0 ACABRO C[NH2+]C[C@@H]1CC[C@H]1F 257829323 573537555 /nfs/dbraw/zinc/53/75/55/573537555.db2.gz IVXPVOQQNHJVSP-NTSWFWBYSA-N 1 0 117.167 0.954 40 0 ACABRO C[NH2+]C[C@@H]1CC[C@@H]1F 257829326 573537922 /nfs/dbraw/zinc/53/79/22/573537922.db2.gz IVXPVOQQNHJVSP-WDSKDSINSA-N 1 0 117.167 0.954 40 0 ACABRO C[C@]1(CF)CC[NH2+]1 257831007 573560465 /nfs/dbraw/zinc/56/04/65/573560465.db2.gz JWBBAVZREINZDR-RXMQYKEDSA-N 1 0 103.140 0.708 40 0 ACABRO NCC[NH2+]CC1CCC1 83838651 573679506 /nfs/dbraw/zinc/67/95/06/573679506.db2.gz FIRLCTHCXDXULJ-UHFFFAOYSA-N 1 0 128.219 0.335 40 0 ACABRO C[C@@H](O)C[NH+]1CCC1 108279881 573714195 /nfs/dbraw/zinc/71/41/95/573714195.db2.gz BSMKNOGJFGNFDB-ZCFIWIBFSA-N 1 0 115.176 0.073 40 0 ACABRO C[C@H](O)C[NH+]1CCC1 108279879 573714347 /nfs/dbraw/zinc/71/43/47/573714347.db2.gz BSMKNOGJFGNFDB-LURJTMIESA-N 1 0 115.176 0.073 40 0 ACABRO C[C@H](F)C1(C[NH3+])COC1 257854211 573714796 /nfs/dbraw/zinc/71/47/96/573714796.db2.gz SVJJZIVUSHECMP-YFKPBYRVSA-N 1 0 133.166 0.320 40 0 ACABRO C[C@H]([NH3+])c1cnn2c1OCCC2 216587205 518182699 /nfs/dbraw/zinc/18/26/99/518182699.db2.gz MOERMDWFIGLRQU-LURJTMIESA-N 1 0 167.212 0.685 40 0 ACABRO Cc1nc(N)cc([C@H]2CCC[NH2+]2)n1 257287671 518192821 /nfs/dbraw/zinc/19/28/21/518192821.db2.gz PRAFUNURJIIJIU-SSDOTTSWSA-N 1 0 178.239 0.792 40 0 ACABRO C1CCN(C2=[NH+]CCN2)CC1 1583770 518579761 /nfs/dbraw/zinc/57/97/61/518579761.db2.gz VTFBXEKWMRUIOW-UHFFFAOYSA-N 1 0 153.229 0.432 40 0 ACABRO CC(C)(C)OC[C@H](O)C[NH3+] 20513483 518881827 /nfs/dbraw/zinc/88/18/27/518881827.db2.gz ZKHHFKLWZNETDR-ZCFIWIBFSA-N 1 0 147.218 0.121 40 0 ACABRO CC(C)C(=O)N1CC[C@@H]2C[NH2+]CC[C@@H]21 306137383 519474690 /nfs/dbraw/zinc/47/46/90/519474690.db2.gz QUYZJEGMIAMVGF-ZJUUUORDSA-N 1 0 196.294 0.853 40 0 ACABRO CC(C)C(=O)N1CC[C@H]2C[NH2+]CC[C@H]21 306137382 519475296 /nfs/dbraw/zinc/47/52/96/519475296.db2.gz QUYZJEGMIAMVGF-VHSXEESVSA-N 1 0 196.294 0.853 40 0 ACABRO CC(C)C(=O)N1CC[C@H]2C[NH2+]CC[C@@H]21 306137381 519475308 /nfs/dbraw/zinc/47/53/08/519475308.db2.gz QUYZJEGMIAMVGF-UWVGGRQHSA-N 1 0 196.294 0.853 40 0 ACABRO CC(C)C(=O)N1CC[C@@H]2C[NH2+]CC[C@H]21 306137380 519475380 /nfs/dbraw/zinc/47/53/80/519475380.db2.gz QUYZJEGMIAMVGF-NXEZZACHSA-N 1 0 196.294 0.853 40 0 ACABRO CCOC[C@H]1C[NH2+]Cc2c1cnn2C 306141886 520183638 /nfs/dbraw/zinc/18/36/38/520183638.db2.gz WJBKXSMNPOQHKH-MRVPVSSYSA-N 1 0 195.266 0.643 40 0 ACABRO CC[NH2+][C@H](CC)CN 50270219 520182856 /nfs/dbraw/zinc/18/28/56/520182856.db2.gz TZGWVMCBTLZVCS-ZCFIWIBFSA-N 1 0 116.208 0.333 40 0 ACABRO CCOCc1nnn2c1C[NH2+]CCC2 306139861 520226960 /nfs/dbraw/zinc/22/69/60/520226960.db2.gz UCTLDXPWIVNEGO-UHFFFAOYSA-N 1 0 196.254 0.308 40 0 ACABRO CCOC(=O)C1=C(C)NC([NH3+])S1 390825641 520505621 /nfs/dbraw/zinc/50/56/21/520505621.db2.gz JOYLDXFUTQLVNR-UHFFFAOYSA-N 1 0 187.244 0.523 40 0 ACABRO CC1(C)C[C@@H]1C(=O)N[C@H]1CC[NH2+]C1 221279775 520532678 /nfs/dbraw/zinc/53/26/78/520532678.db2.gz QOYBMDXVQZNLMU-JGVFFNPUSA-N 1 0 182.267 0.511 40 0 ACABRO CC[NH+](CC)C1CCN(N)CC1 228904574 520568422 /nfs/dbraw/zinc/56/84/22/520568422.db2.gz VMBYDMVUIJTHJT-UHFFFAOYSA-N 1 0 171.288 0.666 40 0 ACABRO CC[NH+](CC)[C@@H]1CCCN(N)C1 228905332 520841147 /nfs/dbraw/zinc/84/11/47/520841147.db2.gz CCFNPNQUAGQCCF-SECBINFHSA-N 1 0 171.288 0.666 40 0 ACABRO CC[NH+](CC)[C@H]1CCCN(N)C1 228905346 520869125 /nfs/dbraw/zinc/86/91/25/520869125.db2.gz CCFNPNQUAGQCCF-VIFPVBQESA-N 1 0 171.288 0.666 40 0 ACABRO CCOC(=O)c1ccc(C[NH3+])cn1 83137606 521472219 /nfs/dbraw/zinc/47/22/19/521472219.db2.gz UUHPCEHBXXFHDY-UHFFFAOYSA-N 1 0 180.207 0.717 40 0 ACABRO CNNc1ccc2c([nH+]1)NCCC2 228904350 522169083 /nfs/dbraw/zinc/16/90/83/522169083.db2.gz DSZCTYJHUJXUNA-UHFFFAOYSA-N 1 0 178.239 0.986 40 0 ACABRO COC[C@@H]1C[NH2+]Cc2ncn(C)c21 306134636 522510530 /nfs/dbraw/zinc/51/05/30/522510530.db2.gz NTWHCXIJMIJMIY-ZETCQYMHSA-N 1 0 181.239 0.253 40 0 ACABRO COC[C@@]12CCCO[C@H]1CC[NH2+]C2 306140550 522535843 /nfs/dbraw/zinc/53/58/43/522535843.db2.gz UXDGIZOREMFYIQ-UWVGGRQHSA-N 1 0 185.267 0.792 40 0 ACABRO COC[C@@]12CCCO[C@@H]1CC[NH2+]C2 306140552 522537282 /nfs/dbraw/zinc/53/72/82/522537282.db2.gz UXDGIZOREMFYIQ-ZJUUUORDSA-N 1 0 185.267 0.792 40 0 ACABRO COc1cc(N)c(C(N)=[NH2+])cc1OC 148411933 522621232 /nfs/dbraw/zinc/62/12/32/522621232.db2.gz QWHPYKYHZVSUQO-UHFFFAOYSA-N 1 0 195.222 0.570 40 0 ACABRO COC(=O)C12CCC([NH3+])(C1)C2 238375633 522858013 /nfs/dbraw/zinc/85/80/13/522858013.db2.gz BVAFIRLHMVEAMF-UHFFFAOYSA-N 1 0 155.197 0.431 40 0 ACABRO COC[C@H]1C[NH2+]Cc2nn(C)cc21 306139542 522872047 /nfs/dbraw/zinc/87/20/47/522872047.db2.gz SZWNXOBUCAWVTA-SSDOTTSWSA-N 1 0 181.239 0.253 40 0 ACABRO COC[C@]12CCCO[C@@H]1CC[NH2+]C2 306140549 522895658 /nfs/dbraw/zinc/89/56/58/522895658.db2.gz UXDGIZOREMFYIQ-NXEZZACHSA-N 1 0 185.267 0.792 40 0 ACABRO COC[C@]12CCCO[C@H]1CC[NH2+]C2 306140551 522896906 /nfs/dbraw/zinc/89/69/06/522896906.db2.gz UXDGIZOREMFYIQ-VHSXEESVSA-N 1 0 185.267 0.792 40 0 ACABRO CC[C@H]1CNC[C@@H](C)[NH2+]1 149350218 523322094 /nfs/dbraw/zinc/32/20/94/523322094.db2.gz WWMALGPGDWZHRB-RQJHMYQMSA-N 1 0 128.219 0.346 40 0 ACABRO CC[C@H]1CNC[C@H](C)[NH2+]1 149350586 523322980 /nfs/dbraw/zinc/32/29/80/523322980.db2.gz WWMALGPGDWZHRB-BQBZGAKWSA-N 1 0 128.219 0.346 40 0 ACABRO CC[C@@H]1CNC[C@@H](C)[NH2+]1 149350078 523486678 /nfs/dbraw/zinc/48/66/78/523486678.db2.gz WWMALGPGDWZHRB-RNFRBKRXSA-N 1 0 128.219 0.346 40 0 ACABRO CC[C@@H]1CNC[C@H](C)[NH2+]1 149350408 523487636 /nfs/dbraw/zinc/48/76/36/523487636.db2.gz WWMALGPGDWZHRB-NKWVEPMBSA-N 1 0 128.219 0.346 40 0 ACABRO CCn1ncc2c1[C@H](COC)C[NH2+]C2 306135793 523697687 /nfs/dbraw/zinc/69/76/87/523697687.db2.gz PAZHICUJUXAYDN-VIFPVBQESA-N 1 0 195.266 0.736 40 0 ACABRO CCn1ncc2c1[C@@H](COC)C[NH2+]C2 306135792 523697976 /nfs/dbraw/zinc/69/79/76/523697976.db2.gz PAZHICUJUXAYDN-SECBINFHSA-N 1 0 195.266 0.736 40 0 ACABRO C[N@@H+]1CC[C@@H](Oc2cnccn2)C1 26652420 630040030 /nfs/dbraw/zinc/04/00/30/630040030.db2.gz UNXIPJPPJVAHQX-MRVPVSSYSA-N 1 0 179.223 0.560 40 0 ACABRO C[N@@H+]1CCC[C@H]1COc1ncccn1 26665587 630040112 /nfs/dbraw/zinc/04/01/12/630040112.db2.gz SDJJZYWBIJGJHA-VIFPVBQESA-N 1 0 193.250 0.950 40 0 ACABRO COC(=O)[C@H]1C[N@@H+]2CC[C@H]1C2 100407579 523976915 /nfs/dbraw/zinc/97/69/15/523976915.db2.gz LVBCACDXSOCLCG-BQBZGAKWSA-N 1 0 155.197 0.111 40 0 ACABRO CN1C[C@@H]([NH3+])[C@H](O)c2ccccc21 84767523 524008528 /nfs/dbraw/zinc/00/85/28/524008528.db2.gz YAUMVRNIWZRHFZ-PSASIEDQSA-N 1 0 178.235 0.497 40 0 ACABRO CN1C[C@@H]([NH3+])[C@@H](O)c2ccccc21 216593825 524008645 /nfs/dbraw/zinc/00/86/45/524008645.db2.gz YAUMVRNIWZRHFZ-SCZZXKLOSA-N 1 0 178.235 0.497 40 0 ACABRO CN1C[C@H]([NH3+])[C@H](O)c2ccccc21 84767521 524021614 /nfs/dbraw/zinc/02/16/14/524021614.db2.gz YAUMVRNIWZRHFZ-WCBMZHEXSA-N 1 0 178.235 0.497 40 0 ACABRO CN1C[C@H]([NH3+])[C@@H](O)c2ccccc21 216593864 524021964 /nfs/dbraw/zinc/02/19/64/524021964.db2.gz YAUMVRNIWZRHFZ-WPRPVWTQSA-N 1 0 178.235 0.497 40 0 ACABRO COC(=O)[C@@H]1C[Si](C)(C)C[NH2+]1 196019191 630211209 /nfs/dbraw/zinc/21/12/09/630211209.db2.gz FAFJMQACUKUSRM-LURJTMIESA-N 1 0 173.288 0.379 40 0 ACABRO CN1C(=O)[C@H](C[NH3+])Cc2ccccc21 64874329 524035937 /nfs/dbraw/zinc/03/59/37/524035937.db2.gz HSXDHWILGNLRIZ-VIFPVBQESA-N 1 0 190.246 0.780 40 0 ACABRO CN1C(=O)[C@@H](C[NH3+])Cc2ccccc21 64874327 524035961 /nfs/dbraw/zinc/03/59/61/524035961.db2.gz HSXDHWILGNLRIZ-SECBINFHSA-N 1 0 190.246 0.780 40 0 ACABRO COc1ccc(N2CC[NH2+]CC2)cn1 95775067 524440522 /nfs/dbraw/zinc/44/05/22/524440522.db2.gz LWSOFYASWRIOJM-UHFFFAOYSA-N 1 0 193.250 0.500 40 0 ACABRO CC[NH2+]Cc1c2c(nn1C)CCOC2 921492939 630822011 /nfs/dbraw/zinc/82/20/11/630822011.db2.gz DLOIOOLHZZEJID-UHFFFAOYSA-N 1 0 195.266 0.602 40 0 ACABRO O[C@@H]1CC[N@H+](CC2(O)CCCCC2)C1 83585993 630855109 /nfs/dbraw/zinc/85/51/09/630855109.db2.gz DTQSQDDTGQMKLV-SNVBAGLBSA-N 1 0 199.294 0.748 40 0 ACABRO O[C@H]1CC[N@H+](CC2(O)CCCCC2)C1 83585992 630855862 /nfs/dbraw/zinc/85/58/62/630855862.db2.gz DTQSQDDTGQMKLV-JTQLQIEISA-N 1 0 199.294 0.748 40 0 ACABRO OC1CC[NH+](CC2(O)CCC2)CC1 585298816 630863451 /nfs/dbraw/zinc/86/34/51/630863451.db2.gz LKUWUYUPNFIZNG-UHFFFAOYSA-N 1 0 185.267 0.358 40 0 ACABRO C[C@H]1CN(c2ncccc2N)CC[NH2+]1 71976815 524677325 /nfs/dbraw/zinc/67/73/25/524677325.db2.gz QDOPQEMRECGUHM-QMMMGPOBSA-N 1 0 192.266 0.462 40 0 ACABRO C[C@H]1CN(c2ncc(F)cn2)CC[NH2+]1 72203159 524678255 /nfs/dbraw/zinc/67/82/55/524678255.db2.gz ANEIKEVMBKNNJN-ZETCQYMHSA-N 1 0 196.229 0.414 40 0 ACABRO CCOC(=O)[C@H]1C[NH2+]C[C@@H]1C1CC1 219530445 631015045 /nfs/dbraw/zinc/01/50/45/631015045.db2.gz SXQBCFBECZNJCA-BDAKNGLRSA-N 1 0 183.251 0.795 40 0 ACABRO C[C@H]1C[NH2+]CCN1c1ncc(F)cn1 72203157 524693474 /nfs/dbraw/zinc/69/34/74/524693474.db2.gz VXMAZJDOGDWLDN-ZETCQYMHSA-N 1 0 196.229 0.414 40 0 ACABRO CC1(C)CC2(CO1)CC([NH2+]CCO)C2 924570466 631034852 /nfs/dbraw/zinc/03/48/52/631034852.db2.gz OTRBFORCJYCQCK-UHFFFAOYSA-N 1 0 199.294 0.916 40 0 ACABRO CC[C@H](CO)[N@@H+]1CCc2nc[nH]c2C1 929069983 631081540 /nfs/dbraw/zinc/08/15/40/631081540.db2.gz PGBOTMMMCGEVDM-MRVPVSSYSA-N 1 0 195.266 0.539 40 0 ACABRO CC[C@@H](CO)[N@@H+]1CCc2nc[nH]c2C1 929069984 631081866 /nfs/dbraw/zinc/08/18/66/631081866.db2.gz PGBOTMMMCGEVDM-QMMMGPOBSA-N 1 0 195.266 0.539 40 0 ACABRO CC[N@@H+]1C2CCC1(C(N)=O)CC2 932929252 631137984 /nfs/dbraw/zinc/13/79/84/631137984.db2.gz GXRYMRIHEGYGJX-UHFFFAOYSA-N 1 0 168.240 0.489 40 0 ACABRO CC[N@@H+]1CC(=O)NC[C@H]1C(C)(C)C 933825620 631141561 /nfs/dbraw/zinc/14/15/61/631141561.db2.gz FZNSRZNONJVHNB-QMMMGPOBSA-N 1 0 184.283 0.853 40 0 ACABRO CC[N@@H+]1CC(=O)NC[C@@H]1C(C)(C)C 933825619 631141974 /nfs/dbraw/zinc/14/19/74/631141974.db2.gz FZNSRZNONJVHNB-MRVPVSSYSA-N 1 0 184.283 0.853 40 0 ACABRO COc1cc[nH+]c(N)c1C 238385067 524837077 /nfs/dbraw/zinc/83/70/77/524837077.db2.gz QWIFMIHJFWVFHL-UHFFFAOYSA-N 1 0 138.170 0.981 40 0 ACABRO Cc1cccc2c1N(C)C[C@H]([NH3+])[C@H]2O 216593997 524949815 /nfs/dbraw/zinc/94/98/15/524949815.db2.gz VXDMQMUDOSCPPO-ONGXEEELSA-N 1 0 192.262 0.806 40 0 ACABRO Cc1cccc2c1N(C)C[C@@H]([NH3+])[C@H]2O 216593952 524950235 /nfs/dbraw/zinc/95/02/35/524950235.db2.gz VXDMQMUDOSCPPO-KOLCDFICSA-N 1 0 192.262 0.806 40 0 ACABRO Cc1cccc2c1N(C)C[C@@H]([NH3+])[C@@H]2O 84769137 524951141 /nfs/dbraw/zinc/95/11/41/524951141.db2.gz VXDMQMUDOSCPPO-MWLCHTKSSA-N 1 0 192.262 0.806 40 0 ACABRO Cc1cccc2c1N(C)C[C@H]([NH3+])[C@@H]2O 84769136 524951267 /nfs/dbraw/zinc/95/12/67/524951267.db2.gz VXDMQMUDOSCPPO-GXSJLCMTSA-N 1 0 192.262 0.806 40 0 ACABRO C[C@@H]1CN(c2ncc(F)cn2)CC[NH2+]1 72203158 525073635 /nfs/dbraw/zinc/07/36/35/525073635.db2.gz ANEIKEVMBKNNJN-SSDOTTSWSA-N 1 0 196.229 0.414 40 0 ACABRO C[C@@H]1CN(c2ncccc2N)CC[NH2+]1 71976811 525076442 /nfs/dbraw/zinc/07/64/42/525076442.db2.gz QDOPQEMRECGUHM-MRVPVSSYSA-N 1 0 192.266 0.462 40 0 ACABRO C[C@@H]1C[NH2+]CCN1c1ncc(F)cn1 72203156 525094304 /nfs/dbraw/zinc/09/43/04/525094304.db2.gz VXMAZJDOGDWLDN-SSDOTTSWSA-N 1 0 196.229 0.414 40 0 ACABRO Cc1cc(N2CC[C@H](O)C2)cc[nH+]1 167625802 525095854 /nfs/dbraw/zinc/09/58/54/525095854.db2.gz ZYHOPTYQJINWTL-JTQLQIEISA-N 1 0 178.235 0.961 40 0 ACABRO CC1(C)C(=O)[N+](=O)CCN1O 5700473 1224162476 /nfs/dbraw/zinc/16/24/76/1224162476.db2.gz ZMBHHUOWIBPQLR-YFKPBYRVSA-N 1 0 159.165 0.038 40 0 ACABRO Cc1ccc[nH+]c1N(C)N 150163750 525534082 /nfs/dbraw/zinc/53/40/82/525534082.db2.gz DLSSJBVOUGLFKC-UHFFFAOYSA-N 1 0 137.186 0.700 40 0 ACABRO CCC[C@@H]1CC[NH2+]C[C@@H]1[NH3+] 213612077 1224216458 /nfs/dbraw/zinc/21/64/58/1224216458.db2.gz UHZILVTUWDMWDC-SFYZADRCSA-N 1 0 142.246 0.723 40 0 ACABRO CC[C@@H](CO)C1C[NH2+]C1 213675438 1224216774 /nfs/dbraw/zinc/21/67/74/1224216774.db2.gz AGUDMEDGFAROHM-LURJTMIESA-N 1 0 129.203 0.224 40 0 ACABRO [NH3+]C1C[C@H]2C=C[C@@H](C1)O2 219147692 1224220949 /nfs/dbraw/zinc/22/09/49/1224220949.db2.gz SAFGOJFBTGCFEN-DGUCWDHESA-N 1 0 125.171 0.431 40 0 ACABRO Nc1cc[nH+]c(CCCO)c1 238657832 1224238240 /nfs/dbraw/zinc/23/82/40/1224238240.db2.gz NEXAVYXUDRFFJL-UHFFFAOYSA-N 1 0 152.197 0.589 40 0 ACABRO [NH3+]C[C@@H]1CC[C@H]1F 257828302 1224241517 /nfs/dbraw/zinc/24/15/17/1224241517.db2.gz IFFWJPPRKXYGIB-CRCLSJGQSA-N 1 0 103.140 0.693 40 0 ACABRO [NH3+][C@@H]1CC[C@@H]1F 257815389 1224242109 /nfs/dbraw/zinc/24/21/09/1224242109.db2.gz BCPCGXVZMKTSKQ-IUYQGCFVSA-N 1 0 89.113 0.446 40 0 ACABRO CC1(C(F)F)C[NH2+]C1 257847394 1224242395 /nfs/dbraw/zinc/24/23/95/1224242395.db2.gz QLDGZMDFMOJNOL-UHFFFAOYSA-N 1 0 121.130 0.861 40 0 ACABRO CCOC(=O)C=C1C[NH2+]C1 306194328 1224246977 /nfs/dbraw/zinc/24/69/77/1224246977.db2.gz FUWQDVDBFGIPMU-UHFFFAOYSA-N 1 0 141.170 0.079 40 0 ACABRO Nc1cc[nH+]c(CCO)c1 306203315 1224247139 /nfs/dbraw/zinc/24/71/39/1224247139.db2.gz MGDFRMFLEUOCMN-UHFFFAOYSA-N 1 0 138.170 0.199 40 0 ACABRO CC(=O)NCCC[NH2+]C1CSC1 388504584 538433318 /nfs/dbraw/zinc/43/33/18/538433318.db2.gz NWHYEAYVGUXADF-UHFFFAOYSA-N 1 0 188.296 0.218 40 0 ACABRO [NH3+]C[C@H]1Nc2ccc(F)cc2N1 1772765496 1224517930 /nfs/dbraw/zinc/51/79/30/1224517930.db2.gz HCUJPDPUGXRUQD-QMMMGPOBSA-N 1 0 167.187 0.948 40 0 ACABRO [NH3+]C[C@@H]1Nc2ccc(F)cc2N1 1772765495 1224518090 /nfs/dbraw/zinc/51/80/90/1224518090.db2.gz HCUJPDPUGXRUQD-MRVPVSSYSA-N 1 0 167.187 0.948 40 0 ACABRO Cc1ccc2c(c1)[C@@H](O)[C@@H]([NH3+])CN2C 84769133 526193911 /nfs/dbraw/zinc/19/39/11/526193911.db2.gz WZBHDROUCHBDAS-GXSJLCMTSA-N 1 0 192.262 0.806 40 0 ACABRO Cc1ccc2c(c1)[C@@H](O)[C@H]([NH3+])CN2C 84769130 526194062 /nfs/dbraw/zinc/19/40/62/526194062.db2.gz WZBHDROUCHBDAS-MWLCHTKSSA-N 1 0 192.262 0.806 40 0 ACABRO Cc1ccc2c(c1)[C@H](O)[C@@H]([NH3+])CN2C 84769131 526213844 /nfs/dbraw/zinc/21/38/44/526213844.db2.gz WZBHDROUCHBDAS-ONGXEEELSA-N 1 0 192.262 0.806 40 0 ACABRO Cc1ccc2c(c1)[C@H](O)[C@H]([NH3+])CN2C 84769128 526213928 /nfs/dbraw/zinc/21/39/28/526213928.db2.gz WZBHDROUCHBDAS-KOLCDFICSA-N 1 0 192.262 0.806 40 0 ACABRO Cc1cnnc(N2CC[NH2+]CC2)c1 217727968 526269490 /nfs/dbraw/zinc/26/94/90/526269490.db2.gz AQFISLTWTPFBRN-UHFFFAOYSA-N 1 0 178.239 0.195 40 0 ACABRO Oc1ccc(N2CC[NH2+]CC2)c(F)c1 82908868 526351002 /nfs/dbraw/zinc/35/10/02/526351002.db2.gz MYDXXFVCWUKAIW-UHFFFAOYSA-N 1 0 196.225 0.941 40 0 ACABRO c1cnc(N2C[C@H]3C[NH2+]C[C@@H]3C2)nc1 82666521 526541789 /nfs/dbraw/zinc/54/17/89/526541789.db2.gz LYKHQBGOAHMZJI-RKDXNWHRSA-N 1 0 190.250 0.132 40 0 ACABRO c1cnc(N2C[C@@H]3C[NH2+]C[C@H]3C2)nc1 82666522 526542101 /nfs/dbraw/zinc/54/21/01/526542101.db2.gz LYKHQBGOAHMZJI-IUCAKERBSA-N 1 0 190.250 0.132 40 0 ACABRO c1cnc(N2C[C@@H]3C[NH2+]C[C@@H]3C2)nc1 82666520 526542275 /nfs/dbraw/zinc/54/22/75/526542275.db2.gz LYKHQBGOAHMZJI-DTORHVGOSA-N 1 0 190.250 0.132 40 0 ACABRO Cc1nsc(OC2CC[NH2+]CC2)n1 83649424 526716788 /nfs/dbraw/zinc/71/67/88/526716788.db2.gz KJTRWZXPQTVHPM-UHFFFAOYSA-N 1 0 199.279 0.977 40 0 ACABRO NC(=[NH2+])[C@H](O)c1ccc(O)cc1 138019607 526817593 /nfs/dbraw/zinc/81/75/93/526817593.db2.gz RJOSMXNZXPSHBI-SSDOTTSWSA-N 1 0 166.180 0.362 40 0 ACABRO NC(=[NH2+])[C@@H](O)c1ccc(O)cc1 138019697 526817646 /nfs/dbraw/zinc/81/76/46/526817646.db2.gz RJOSMXNZXPSHBI-ZETCQYMHSA-N 1 0 166.180 0.362 40 0 ACABRO O=C1CC[C@@H]2[NH2+]CC[C@@H]2N1CC1CC1 306139445 526993083 /nfs/dbraw/zinc/99/30/83/526993083.db2.gz SXIVMLCNBQVVJK-UWVGGRQHSA-N 1 0 194.278 0.749 40 0 ACABRO NC(=O)c1cc([C@H]2CCCC[NH2+]2)[nH]n1 390827459 527033175 /nfs/dbraw/zinc/03/31/75/527033175.db2.gz HDYFLIVGXXBZJE-ZCFIWIBFSA-N 1 0 194.238 0.323 40 0 ACABRO NC(=O)c1cc([C@@H]2CCCC[NH2+]2)[nH]n1 390827455 527033189 /nfs/dbraw/zinc/03/31/89/527033189.db2.gz HDYFLIVGXXBZJE-LURJTMIESA-N 1 0 194.238 0.323 40 0 ACABRO O=C1NC[C@@H](C2CC[NH2+]CC2)O1 238661803 527072147 /nfs/dbraw/zinc/07/21/47/527072147.db2.gz VULLCHGOLSQNFE-ZETCQYMHSA-N 1 0 170.212 0.094 40 0 ACABRO O=C1NC[C@H](C2CC[NH2+]CC2)O1 238664257 527077930 /nfs/dbraw/zinc/07/79/30/527077930.db2.gz VULLCHGOLSQNFE-SSDOTTSWSA-N 1 0 170.212 0.094 40 0 ACABRO O=C1[C@H]2C[NH2+]C[C@H]2CN1CC1CC1 306139646 527118479 /nfs/dbraw/zinc/11/84/79/527118479.db2.gz TWMMDVCEYCWXEW-IUCAKERBSA-N 1 0 180.251 0.074 40 0 ACABRO NC1=C2[NH2+]C=CN2CC=C1 228911769 527138511 /nfs/dbraw/zinc/13/85/11/527138511.db2.gz RXHGARNKAAUQMI-UHFFFAOYSA-N 1 0 135.170 0.060 40 0 ACABRO [NH3+]CC12CC(C1)C2 257936890 527164440 /nfs/dbraw/zinc/16/44/40/527164440.db2.gz CMTDDETYQKOUFZ-UHFFFAOYSA-N 1 0 97.161 0.745 40 0 ACABRO [NH3+]CCc1ccc2[nH][nH]c(=O)c2c1 228957808 527198040 /nfs/dbraw/zinc/19/80/40/527198040.db2.gz DBUBLPJULMCIBX-UHFFFAOYSA-N 1 0 177.207 0.357 40 0 ACABRO [NH3+]C[C@@H](O)CCC(F)(F)F 83137799 527206175 /nfs/dbraw/zinc/20/61/75/527206175.db2.gz TWWZAJFYHWSJHX-BYPYZUCNSA-N 1 0 157.135 0.649 40 0 ACABRO Cc1ncc(C(N)=[NH2+])cn1 84290422 527223259 /nfs/dbraw/zinc/22/32/59/527223259.db2.gz BCFFASHXLUNADF-UHFFFAOYSA-N 1 0 136.158 0.069 40 0 ACABRO [NH3+]C[C@H](O)CCC(F)(F)F 83137801 527228629 /nfs/dbraw/zinc/22/86/29/527228629.db2.gz TWWZAJFYHWSJHX-SCSAIBSYSA-N 1 0 157.135 0.649 40 0 ACABRO [NH3+]Cc1cn(-c2ccsc2)nn1 390825986 527262658 /nfs/dbraw/zinc/26/26/58/527262658.db2.gz WMZVJJHNKBVCOI-UHFFFAOYSA-N 1 0 180.236 0.788 40 0 ACABRO [NH3+]Cc1cnccc1N1CCOCC1 83141977 527263767 /nfs/dbraw/zinc/26/37/67/527263767.db2.gz MHYFUIBTOIKCKM-UHFFFAOYSA-N 1 0 193.250 0.377 40 0 ACABRO [NH3+][C@@H]1CCCN(C(=O)C(F)(F)F)C1 62810264 527344080 /nfs/dbraw/zinc/34/40/80/527344080.db2.gz LWYIJZWLFINIRO-RXMQYKEDSA-N 1 0 196.172 0.498 40 0 ACABRO [NH3+][C@@H]1CC[C@@H]2OCCO[C@@H]2C1 307183082 527368127 /nfs/dbraw/zinc/36/81/27/527368127.db2.gz OYBLNJLLNFLKQY-GJMOJQLCSA-N 1 0 157.213 0.282 40 0 ACABRO [NH3+][C@@H]1CC[C@@H]2OCCO[C@H]2C1 307183081 527368646 /nfs/dbraw/zinc/36/86/46/527368646.db2.gz OYBLNJLLNFLKQY-CSMHCCOUSA-N 1 0 157.213 0.282 40 0 ACABRO [NH3+][C@@H]1CC[C@H]2OCCO[C@H]2C1 307183083 527372935 /nfs/dbraw/zinc/37/29/35/527372935.db2.gz OYBLNJLLNFLKQY-PRJMDXOYSA-N 1 0 157.213 0.282 40 0 ACABRO [NH3+][C@@H]1CC[C@H]2OCCO[C@@H]2C1 307183080 527373023 /nfs/dbraw/zinc/37/30/23/527373023.db2.gz OYBLNJLLNFLKQY-BWZBUEFSSA-N 1 0 157.213 0.282 40 0 ACABRO [NH3+][C@H]1CCCN(C(=O)C(F)(F)F)C1 62810263 527397209 /nfs/dbraw/zinc/39/72/09/527397209.db2.gz LWYIJZWLFINIRO-YFKPBYRVSA-N 1 0 196.172 0.498 40 0 ACABRO Cn1cccc2c(C[NH3+])cnc1-2 390822734 527412325 /nfs/dbraw/zinc/41/23/25/527412325.db2.gz IINVQVRISOAKPI-UHFFFAOYSA-N 1 0 161.208 0.984 40 0 ACABRO [NH3+][C@H]1Cc2ccccc2N(O)C1 79016999 527420225 /nfs/dbraw/zinc/42/02/25/527420225.db2.gz KOVJVYABLVJYRF-QMMMGPOBSA-N 1 0 164.208 0.766 40 0 ACABRO Cc1nccnc1N1CCC[C@@H]([NH3+])C1 72203499 527451610 /nfs/dbraw/zinc/45/16/10/527451610.db2.gz GNOUKMKVFHSFPE-SECBINFHSA-N 1 0 192.266 0.713 40 0 ACABRO Cc1nccnc1N1CCC[C@H]([NH3+])C1 72203498 527451944 /nfs/dbraw/zinc/45/19/44/527451944.db2.gz GNOUKMKVFHSFPE-VIFPVBQESA-N 1 0 192.266 0.713 40 0 ACABRO Nc1cc(N2CCC(=O)CC2)cc[nH+]1 98175322 527458405 /nfs/dbraw/zinc/45/84/05/527458405.db2.gz CCWQMBAAZDMGOF-UHFFFAOYSA-N 1 0 191.234 0.833 40 0 ACABRO OC1CC[NH+](CC2(O)CCCC2)CC1 83587624 527516606 /nfs/dbraw/zinc/51/66/06/527516606.db2.gz FRLVCJYAVVNSCU-UHFFFAOYSA-N 1 0 199.294 0.748 40 0 ACABRO O=C(Nc1ncc[nH]1)C1CC[NH2+]CC1 82457875 527520609 /nfs/dbraw/zinc/52/06/09/527520609.db2.gz JKXJIICSPRXWME-UHFFFAOYSA-N 1 0 194.238 0.348 40 0 ACABRO Nc1cc[nH+]c(N2CCC[C@@H](O)C2)c1 43568900 527534847 /nfs/dbraw/zinc/53/48/47/527534847.db2.gz VDIZCSVMTIDJKA-SECBINFHSA-N 1 0 193.250 0.625 40 0 ACABRO Nc1cc[nH+]c(N2CCC[C@H](O)C2)c1 43568899 527534913 /nfs/dbraw/zinc/53/49/13/527534913.db2.gz VDIZCSVMTIDJKA-VIFPVBQESA-N 1 0 193.250 0.625 40 0 ACABRO Nc1cc[nH+]c(N2CCC(O)CC2)c1 43567872 527535261 /nfs/dbraw/zinc/53/52/61/527535261.db2.gz MUTXJNWQWHJEPG-UHFFFAOYSA-N 1 0 193.250 0.625 40 0 ACABRO FC(F)(F)CNC1C[NH2+]C1 84415736 527669003 /nfs/dbraw/zinc/66/90/03/527669003.db2.gz NVJSYVSZCGAPCB-UHFFFAOYSA-N 1 0 154.135 0.110 40 0 ACABRO