smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCC[NH2+]C[C@H](N)CC 40398018 537834344 /nfs/dbraw/zinc/83/43/44/537834344.db2.gz FLCLDNZXOIZFSK-SSDOTTSWSA-N 1 1 130.235 0.723 40 0 ACABMO CC[C@@H](N)C[NH2+]C1CC1 40408422 537834507 /nfs/dbraw/zinc/83/45/07/537834507.db2.gz OLEMOBZEZNTZLB-ZCFIWIBFSA-N 1 1 128.219 0.476 40 0 ACABMO CCC[NH2+]C[C@@H](N)CC 40398020 537836247 /nfs/dbraw/zinc/83/62/47/537836247.db2.gz FLCLDNZXOIZFSK-ZETCQYMHSA-N 1 1 130.235 0.723 40 0 ACABMO Cc1ccc(C[C@H]([NH3+])CN)cc1 44477143 537846517 /nfs/dbraw/zinc/84/65/17/537846517.db2.gz JVZRSGPFDCTLSM-JTQLQIEISA-N 1 1 164.252 0.824 40 0 ACABMO Cc1ccc(C[C@@H]([NH3+])CN)cc1 44477146 537848511 /nfs/dbraw/zinc/84/85/11/537848511.db2.gz JVZRSGPFDCTLSM-SNVBAGLBSA-N 1 1 164.252 0.824 40 0 ACABMO CCc1nnc(C[C@@H](C)[NH3+])[nH]1 48630807 537855862 /nfs/dbraw/zinc/85/58/62/537855862.db2.gz GYUPEBQVBYVPEA-RXMQYKEDSA-N 1 1 154.217 0.257 40 0 ACABMO CCc1nc(C[C@@H](C)[NH3+])n[nH]1 48630807 537855866 /nfs/dbraw/zinc/85/58/66/537855866.db2.gz GYUPEBQVBYVPEA-RXMQYKEDSA-N 1 1 154.217 0.257 40 0 ACABMO CCc1nnc(C[C@H](C)[NH3+])[nH]1 48630808 537858664 /nfs/dbraw/zinc/85/86/64/537858664.db2.gz GYUPEBQVBYVPEA-YFKPBYRVSA-N 1 1 154.217 0.257 40 0 ACABMO CCc1nc(C[C@H](C)[NH3+])n[nH]1 48630808 537858671 /nfs/dbraw/zinc/85/86/71/537858671.db2.gz GYUPEBQVBYVPEA-YFKPBYRVSA-N 1 1 154.217 0.257 40 0 ACABMO CN(C)C(P)[NH+](C)C 91368742 537940891 /nfs/dbraw/zinc/94/08/91/537940891.db2.gz HTYHVXLRDVVQMK-UHFFFAOYSA-N 1 1 134.163 0.268 40 0 ACABMO C[NH+](C)[C@@H]1CCNC[C@H]1F 107272499 537958997 /nfs/dbraw/zinc/95/89/97/537958997.db2.gz ZEHOSWZYOYLIAL-RNFRBKRXSA-N 1 1 146.209 0.248 40 0 ACABMO C[NH+](C)[C@H]1CCNC[C@H]1F 107272502 537959576 /nfs/dbraw/zinc/95/95/76/537959576.db2.gz ZEHOSWZYOYLIAL-RQJHMYQMSA-N 1 1 146.209 0.248 40 0 ACABMO CC[NH+](CC)[C@H]1CNCC[C@@]1(C)O 300836889 538295516 /nfs/dbraw/zinc/29/55/16/538295516.db2.gz DMKKJQRJDJYTFA-VHSXEESVSA-N 1 1 186.299 0.441 40 0 ACABMO CC[NH+](CC)[C@@H]1CNCC[C@@]1(C)O 300836885 538296057 /nfs/dbraw/zinc/29/60/57/538296057.db2.gz DMKKJQRJDJYTFA-NXEZZACHSA-N 1 1 186.299 0.441 40 0 ACABMO CC[NH+](CC)[C@H]1CNCC[C@]1(C)O 300836887 538296122 /nfs/dbraw/zinc/29/61/22/538296122.db2.gz DMKKJQRJDJYTFA-UWVGGRQHSA-N 1 1 186.299 0.441 40 0 ACABMO CC[NH+](CC)[C@@H]1CNCC[C@]1(C)O 300836891 538296306 /nfs/dbraw/zinc/29/63/06/538296306.db2.gz DMKKJQRJDJYTFA-ZJUUUORDSA-N 1 1 186.299 0.441 40 0 ACABMO CCn1nnc2c1CC[NH2+][C@@H]2COC 306132732 538297110 /nfs/dbraw/zinc/29/71/10/538297110.db2.gz LQNVGIDXSHEPDK-SSDOTTSWSA-N 1 1 196.254 0.131 40 0 ACABMO C[N@H+]1CC[C@H]2C[C@@]2(N)C1 250594947 572490306 /nfs/dbraw/zinc/49/03/06/572490306.db2.gz IKXGPPHDHKWSSZ-NKWVEPMBSA-N 1 1 126.203 0.039 40 0 ACABMO C[NH2+][C@@H](C(=O)OC)C1CCCC1 50272625 573346894 /nfs/dbraw/zinc/34/68/94/573346894.db2.gz GQWBTXRNUNYXGL-MRVPVSSYSA-N 1 1 171.240 0.938 40 0 ACABMO C1CCN(C[C@@H]2COCC[NH2+]2)CC1 83137863 573423193 /nfs/dbraw/zinc/42/31/93/573423193.db2.gz JHVLTSYHKSXYAL-SNVBAGLBSA-N 1 1 184.283 0.461 40 0 ACABMO C[NH+](C)Cc1c[nH]cn1 104693010 573195923 /nfs/dbraw/zinc/19/59/23/573195923.db2.gz HPBONENNTKTILZ-UHFFFAOYSA-N 1 1 125.175 0.471 40 0 ACABMO C[NH2+][C@@H](C(=O)OC)C1CCC1 87585351 573957583 /nfs/dbraw/zinc/95/75/83/573957583.db2.gz QEBPYPMKUHHANR-SSDOTTSWSA-N 1 1 157.213 0.548 40 0 ACABMO C[NH2+][C@H](C(=O)OC)C1CCC1 87585350 573957594 /nfs/dbraw/zinc/95/75/94/573957594.db2.gz QEBPYPMKUHHANR-ZETCQYMHSA-N 1 1 157.213 0.548 40 0 ACABMO CC[C@@H]([NH3+])c1cnc[nH]1 104401656 573977840 /nfs/dbraw/zinc/97/78/40/573977840.db2.gz OEPOFONZJQGAQF-RXMQYKEDSA-N 1 1 125.175 0.820 40 0 ACABMO O[C@@H]1CCn2cc[nH+]c2C1 18558583 1169057780 /nfs/dbraw/zinc/05/77/80/1169057780.db2.gz HPDXVTVGQHLMKG-ZCFIWIBFSA-N 1 1 138.170 0.190 40 0 ACABMO CO[C@H]1CC[N@@H+](C)C1 80021924 1169104786 /nfs/dbraw/zinc/10/47/86/1169104786.db2.gz HGVMMXPFXSHEKH-LURJTMIESA-N 1 1 115.176 0.337 40 0 ACABMO CC1([NH2+]C2CC2)CNC1 80602348 1169106586 /nfs/dbraw/zinc/10/65/86/1169106586.db2.gz QWZGBZNTIUPYQV-UHFFFAOYSA-N 1 1 126.203 0.100 40 0 ACABMO CN1CCC12CC[NH2+]CC2 88189682 1169127340 /nfs/dbraw/zinc/12/73/40/1169127340.db2.gz LOCFMACIKGSCOQ-UHFFFAOYSA-N 1 1 140.230 0.444 40 0 ACABMO Nc1cccc2oc(C[NH3+])nc12 107704014 1169144366 /nfs/dbraw/zinc/14/43/66/1169144366.db2.gz GPOOKSVGHLOENG-UHFFFAOYSA-N 1 1 163.180 0.869 40 0 ACABMO CCc1c[nH+]cn1C 113261794 1169148041 /nfs/dbraw/zinc/14/80/41/1169148041.db2.gz NNUKGGJBMPLKIW-UHFFFAOYSA-N 1 1 110.160 0.983 40 0 ACABMO C[N@H+]1CC2CCC1(CO)CC2 167613007 1169286973 /nfs/dbraw/zinc/28/69/73/1169286973.db2.gz WAAHHNOAOQITJY-UHFFFAOYSA-N 1 1 155.241 0.853 40 0 ACABMO CCOC(=O)c1n[nH]c2c1C[NH2+]C2 204381738 1169313956 /nfs/dbraw/zinc/31/39/56/1169313956.db2.gz OWUQEUFWBVGZJW-UHFFFAOYSA-N 1 1 181.195 0.190 40 0 ACABMO C[N@H+]1CCC[C@@H]1COc1ncccn1 210782973 1169324413 /nfs/dbraw/zinc/32/44/13/1169324413.db2.gz SDJJZYWBIJGJHA-SECBINFHSA-N 1 1 193.250 0.950 40 0 ACABMO [NH3+][C@@H]1CCNC[C@H]1C(F)(F)F 211400985 1169325376 /nfs/dbraw/zinc/32/53/76/1169325376.db2.gz GBIFNTCMJZGUTC-RFZPGFLSSA-N 1 1 168.162 0.486 40 0 ACABMO [NH3+][C@H]1CCNC[C@H]1C(F)(F)F 211401120 1169325952 /nfs/dbraw/zinc/32/59/52/1169325952.db2.gz GBIFNTCMJZGUTC-UHNVWZDZSA-N 1 1 168.162 0.486 40 0 ACABMO [NH3+][C@@H]1CCNC[C@@H]1C(F)(F)F 211400910 1169327174 /nfs/dbraw/zinc/32/71/74/1169327174.db2.gz GBIFNTCMJZGUTC-CRCLSJGQSA-N 1 1 168.162 0.486 40 0 ACABMO [NH3+][C@H]1CCNC[C@@H]1C(F)(F)F 211401061 1169329257 /nfs/dbraw/zinc/32/92/57/1169329257.db2.gz GBIFNTCMJZGUTC-WHFBIAKZSA-N 1 1 168.162 0.486 40 0 ACABMO Cc1nsc(O[C@@H]2CC[N@H+](C)C2)n1 585651130 1169689113 /nfs/dbraw/zinc/68/91/13/1169689113.db2.gz ANMKFFPMIOTCOY-SSDOTTSWSA-N 1 1 199.279 0.929 40 0 ACABMO CN(C)C12CC([NH3+])(C1)C2 585669986 1169689174 /nfs/dbraw/zinc/68/91/74/1169689174.db2.gz MWNCATZHPJDKDE-UHFFFAOYSA-N 1 1 126.203 0.182 40 0 ACABMO Cc1nsc(O[C@H]2CC[N@H+](C)C2)n1 585651132 1169689682 /nfs/dbraw/zinc/68/96/82/1169689682.db2.gz ANMKFFPMIOTCOY-ZETCQYMHSA-N 1 1 199.279 0.929 40 0 ACABMO C[N@H+]1CCC=C(CO)C1 1664559 571780680 /nfs/dbraw/zinc/78/06/80/571780680.db2.gz ISIGSQGZRKTPNB-UHFFFAOYSA-N 1 1 127.187 0.241 40 0 ACABMO [NH3+][C@H]1CC[C@H]2CCC[N@H+]2C1 116878220 571796924 /nfs/dbraw/zinc/79/69/24/571796924.db2.gz DPBJLNMVJTYHJR-JGVFFNPUSA-N 1 1 140.230 0.572 40 0 ACABMO N[C@H]1CC[C@H]2CCC[N@@H+]2C1 116878220 571796928 /nfs/dbraw/zinc/79/69/28/571796928.db2.gz DPBJLNMVJTYHJR-JGVFFNPUSA-N 1 1 140.230 0.572 40 0 ACABMO N[C@H]1CC[C@H]2CCC[N@H+]2C1 116878220 571796932 /nfs/dbraw/zinc/79/69/32/571796932.db2.gz DPBJLNMVJTYHJR-JGVFFNPUSA-N 1 1 140.230 0.572 40 0 ACABMO [NH3+][C@@H]1CC[C@H]2CCC[N@H+]2C1 116878219 571798051 /nfs/dbraw/zinc/79/80/51/571798051.db2.gz DPBJLNMVJTYHJR-HTQZYQBOSA-N 1 1 140.230 0.572 40 0 ACABMO N[C@@H]1CC[C@H]2CCC[N@@H+]2C1 116878219 571798054 /nfs/dbraw/zinc/79/80/54/571798054.db2.gz DPBJLNMVJTYHJR-HTQZYQBOSA-N 1 1 140.230 0.572 40 0 ACABMO N[C@@H]1CC[C@H]2CCC[N@H+]2C1 116878219 571798058 /nfs/dbraw/zinc/79/80/58/571798058.db2.gz DPBJLNMVJTYHJR-HTQZYQBOSA-N 1 1 140.230 0.572 40 0 ACABMO [NH3+][C@@H]1CC[C@@H]2CCC[N@H+]2C1 116878216 571798529 /nfs/dbraw/zinc/79/85/29/571798529.db2.gz DPBJLNMVJTYHJR-SFYZADRCSA-N 1 1 140.230 0.572 40 0 ACABMO N[C@@H]1CC[C@@H]2CCC[N@@H+]2C1 116878216 571798532 /nfs/dbraw/zinc/79/85/32/571798532.db2.gz DPBJLNMVJTYHJR-SFYZADRCSA-N 1 1 140.230 0.572 40 0 ACABMO N[C@@H]1CC[C@@H]2CCC[N@H+]2C1 116878216 571798539 /nfs/dbraw/zinc/79/85/39/571798539.db2.gz DPBJLNMVJTYHJR-SFYZADRCSA-N 1 1 140.230 0.572 40 0 ACABMO CC1(C)CC[C@H]2CNC(=O)C[N@H+]21 221149960 571938646 /nfs/dbraw/zinc/93/86/46/571938646.db2.gz OBQLCFWENSUOJO-ZETCQYMHSA-N 1 1 168.240 0.359 40 0 ACABMO C[C@H]1CC[C@H](O)C[N@H+]1C 32136703 571966543 /nfs/dbraw/zinc/96/65/43/571966543.db2.gz XINHGUGIHCODEP-BQBZGAKWSA-N 1 1 129.203 0.461 40 0 ACABMO C[C@@H]1CC[C@@H](O)C[N@H+]1C 32136700 571967523 /nfs/dbraw/zinc/96/75/23/571967523.db2.gz XINHGUGIHCODEP-RNFRBKRXSA-N 1 1 129.203 0.461 40 0 ACABMO COCCC(=[NH2+])OC 42436670 572019898 /nfs/dbraw/zinc/01/98/98/572019898.db2.gz PIBMPJUUZIIZRO-UHFFFAOYSA-N 1 1 117.148 0.647 40 0 ACABMO C[N@H+]1CC=C[C@@H](CO)C1 34432748 572081106 /nfs/dbraw/zinc/08/11/06/572081106.db2.gz OPGWYRUHXLGFBY-SSDOTTSWSA-N 1 1 127.187 0.097 40 0 ACABMO C[N@H+]1CC=C[C@H](CO)C1 34432745 572081126 /nfs/dbraw/zinc/08/11/26/572081126.db2.gz OPGWYRUHXLGFBY-ZETCQYMHSA-N 1 1 127.187 0.097 40 0 ACABMO Cc1[nH+]ccn1CCn1cc(N)cn1 49330469 572760543 /nfs/dbraw/zinc/76/05/43/572760543.db2.gz YBRNBQYOTXNRTG-UHFFFAOYSA-N 1 1 191.238 0.670 40 0 ACABMO C[N@H+]1CCC[C@H]1COc1cnccn1 13652946 572805167 /nfs/dbraw/zinc/80/51/67/572805167.db2.gz BELUKKYRXNKAEK-VIFPVBQESA-N 1 1 193.250 0.950 40 0 ACABMO C[N@H+]1CCC[C@@H]1COc1cnccn1 13652945 572806228 /nfs/dbraw/zinc/80/62/28/572806228.db2.gz BELUKKYRXNKAEK-SECBINFHSA-N 1 1 193.250 0.950 40 0 ACABMO N[C@H]1CC[C@@H]2CCC[N@@H+]2C1 104568427 573019470 /nfs/dbraw/zinc/01/94/70/573019470.db2.gz DPBJLNMVJTYHJR-YUMQZZPRSA-N 1 1 140.230 0.572 40 0 ACABMO N[C@H]1CC[C@@H]2CCC[N@H+]2C1 104568427 573019478 /nfs/dbraw/zinc/01/94/78/573019478.db2.gz DPBJLNMVJTYHJR-YUMQZZPRSA-N 1 1 140.230 0.572 40 0 ACABMO CC(C)[N@@H+](C)CCNC1COC1 82488654 573075913 /nfs/dbraw/zinc/07/59/13/573075913.db2.gz TYYREZHQIYRVFW-UHFFFAOYSA-N 1 1 172.272 0.315 40 0 ACABMO C[N@@H+]1C[C@@H]2CCC[C@H](C1)N2 104630296 573094237 /nfs/dbraw/zinc/09/42/37/573094237.db2.gz LUEAYJCCKCDJLA-OCAPTIKFSA-N 1 1 140.230 0.443 40 0 ACABMO C[N@H+]1C[C@@H]2CCC[C@H](C1)N2 104630296 573094240 /nfs/dbraw/zinc/09/42/40/573094240.db2.gz LUEAYJCCKCDJLA-OCAPTIKFSA-N 1 1 140.230 0.443 40 0 ACABMO C[NH2+][C@H](C(=O)OC)C1CCCC1 50272624 573345606 /nfs/dbraw/zinc/34/56/06/573345606.db2.gz GQWBTXRNUNYXGL-QMMMGPOBSA-N 1 1 171.240 0.938 40 0 ACABMO C1CCN(C[C@H]2COCC[NH2+]2)CC1 83137865 573422971 /nfs/dbraw/zinc/42/29/71/573422971.db2.gz JHVLTSYHKSXYAL-JTQLQIEISA-N 1 1 184.283 0.461 40 0 ACABMO CN1CC(C(C)(C)[NH3+])C1 107395892 573554258 /nfs/dbraw/zinc/55/42/58/573554258.db2.gz ZDUMYRMRCXPPCF-UHFFFAOYSA-N 1 1 128.219 0.285 40 0 ACABMO N[C@H]1C2CCC(CC2)[C@@H]1[NH3+] 145230265 573567992 /nfs/dbraw/zinc/56/79/92/573567992.db2.gz ATWXWUKNXUEHLH-GHNGIAPOSA-N 1 1 140.230 0.461 40 0 ACABMO C[N@H+]1CCC[C@@](N)(C(F)(F)F)C1 96528057 573626142 /nfs/dbraw/zinc/62/61/42/573626142.db2.gz CHIHHTIDQWTTKH-LURJTMIESA-N 1 1 182.189 0.972 40 0 ACABMO C[N@H+]1CCC[C@](N)(C(F)(F)F)C1 96528055 573630836 /nfs/dbraw/zinc/63/08/36/573630836.db2.gz CHIHHTIDQWTTKH-ZCFIWIBFSA-N 1 1 182.189 0.972 40 0 ACABMO Nc1[nH]cc(Br)[nH+]1 84193844 573791032 /nfs/dbraw/zinc/79/10/32/573791032.db2.gz VHKWREJUEXNWAE-UHFFFAOYSA-N 1 1 161.990 0.754 40 0 ACABMO CN(C)Cc1ccc(C[NH3+])cn1 87223066 573832899 /nfs/dbraw/zinc/83/28/99/573832899.db2.gz FFPZBIIJZBYVNZ-UHFFFAOYSA-N 1 1 165.240 0.602 40 0 ACABMO CC[C@H]([NH3+])c1cnc[nH]1 104401654 573977360 /nfs/dbraw/zinc/97/73/60/573977360.db2.gz OEPOFONZJQGAQF-YFKPBYRVSA-N 1 1 125.175 0.820 40 0 ACABMO CN1CCC[N@H+]([C@@H]2CCC[C@@H]2O)CC1 37489670 486720342 /nfs/dbraw/zinc/72/03/42/486720342.db2.gz LHHBXEOFABPUQJ-MNOVXSKESA-N 1 1 198.310 0.537 40 0 ACABMO OC1(CN2CCC[NH2+]CC2)CCCC1 83586537 486837758 /nfs/dbraw/zinc/83/77/58/486837758.db2.gz QNDFMLRZWZDPLQ-UHFFFAOYSA-N 1 1 198.310 0.587 40 0 ACABMO OC1(C[N@@H+]2CCCNCC2)CCCC1 83586537 486837764 /nfs/dbraw/zinc/83/77/64/486837764.db2.gz QNDFMLRZWZDPLQ-UHFFFAOYSA-N 1 1 198.310 0.587 40 0 ACABMO OC1(C[N@H+]2CCCNCC2)CCCC1 83586537 486837767 /nfs/dbraw/zinc/83/77/67/486837767.db2.gz QNDFMLRZWZDPLQ-UHFFFAOYSA-N 1 1 198.310 0.587 40 0 ACABMO CC[C@H](C)[C@@H]([NH2+]C)C(=O)OC 96299020 486913171 /nfs/dbraw/zinc/91/31/71/486913171.db2.gz LAWYTLVUHMZCFE-NKWVEPMBSA-N 1 1 159.229 0.794 40 0 ACABMO CC[C@@H](C)[C@H]([NH2+]C)C(=O)OC 96299018 486913209 /nfs/dbraw/zinc/91/32/09/486913209.db2.gz LAWYTLVUHMZCFE-RQJHMYQMSA-N 1 1 159.229 0.794 40 0 ACABMO CC[C@@H](C)[C@@H]([NH2+]C)C(=O)OC 96299019 486913399 /nfs/dbraw/zinc/91/33/99/486913399.db2.gz LAWYTLVUHMZCFE-RNFRBKRXSA-N 1 1 159.229 0.794 40 0 ACABMO NC(=O)C[N@H+]1CCC12CCCC2 606250707 487303082 /nfs/dbraw/zinc/30/30/82/487303082.db2.gz AFNHPWAZAMVIIP-UHFFFAOYSA-N 1 1 168.240 0.490 40 0 ACABMO O[C@H]1CCn2cc[nH+]c2C1 18558584 582506959 /nfs/dbraw/zinc/50/69/59/582506959.db2.gz HPDXVTVGQHLMKG-LURJTMIESA-N 1 1 138.170 0.190 40 0 ACABMO CCC[C@H]1CC[NH2+]C[C@H]1N 213612244 582525657 /nfs/dbraw/zinc/52/56/57/582525657.db2.gz UHZILVTUWDMWDC-JGVFFNPUSA-N 1 1 142.246 0.723 40 0 ACABMO CCC[C@H]1CC[NH2+]C[C@@H]1N 213612136 582525685 /nfs/dbraw/zinc/52/56/85/582525685.db2.gz UHZILVTUWDMWDC-YUMQZZPRSA-N 1 1 142.246 0.723 40 0 ACABMO CCC[C@@H]1CC[NH2+]C[C@H]1N 213612188 582526135 /nfs/dbraw/zinc/52/61/35/582526135.db2.gz UHZILVTUWDMWDC-HTQZYQBOSA-N 1 1 142.246 0.723 40 0 ACABMO F[C@@H]1CCC[N@H+](CCc2cn[nH]n2)C1 902991814 582619830 /nfs/dbraw/zinc/61/98/30/582619830.db2.gz BVAMTWYBXZWIRI-MRVPVSSYSA-N 1 1 198.245 0.781 40 0 ACABMO F[C@@H]1CCC[N@@H+](CCc2cn[nH]n2)C1 902991814 582619832 /nfs/dbraw/zinc/61/98/32/582619832.db2.gz BVAMTWYBXZWIRI-MRVPVSSYSA-N 1 1 198.245 0.781 40 0 ACABMO F[C@H]1CCC[N@H+](CCc2cn[nH]n2)C1 902991815 582620604 /nfs/dbraw/zinc/62/06/04/582620604.db2.gz BVAMTWYBXZWIRI-QMMMGPOBSA-N 1 1 198.245 0.781 40 0 ACABMO F[C@H]1CCC[N@@H+](CCc2cn[nH]n2)C1 902991815 582620606 /nfs/dbraw/zinc/62/06/06/582620606.db2.gz BVAMTWYBXZWIRI-QMMMGPOBSA-N 1 1 198.245 0.781 40 0 ACABMO CC[N@H+]1CCNC(=O)CC12CCC2 880170699 583426256 /nfs/dbraw/zinc/42/62/56/583426256.db2.gz NUSQVQKTVKTGGX-UHFFFAOYSA-N 1 1 182.267 0.751 40 0 ACABMO CC[C@H](N)C[NH2+]CC(C)C 40408671 490014588 /nfs/dbraw/zinc/01/45/88/490014588.db2.gz VKEIEVAUMUIJJA-QMMMGPOBSA-N 1 1 144.262 0.969 40 0 ACABMO C[N@@H+](CC1(C)CC1)[C@@H]1CCNC1=O 307281563 491060079 /nfs/dbraw/zinc/06/00/79/491060079.db2.gz HHLOSZUBBLHLSS-MRVPVSSYSA-N 1 1 182.267 0.607 40 0 ACABMO C[N@@H+](CC1(C)CC1)[C@H]1CCNC1=O 307281564 491060217 /nfs/dbraw/zinc/06/02/17/491060217.db2.gz HHLOSZUBBLHLSS-QMMMGPOBSA-N 1 1 182.267 0.607 40 0 ACABMO C[C@]1(O)CC[N@@H+](CC2(F)CC2)C1 307724096 491069091 /nfs/dbraw/zinc/06/90/91/491069091.db2.gz XGMMWJAHHKZYRL-QMMMGPOBSA-N 1 1 173.231 0.945 40 0 ACABMO C[C@@]1(O)CC[N@@H+](CC2(F)CC2)C1 307724095 491069121 /nfs/dbraw/zinc/06/91/21/491069121.db2.gz XGMMWJAHHKZYRL-MRVPVSSYSA-N 1 1 173.231 0.945 40 0 ACABMO Nc1ccc2oc(C[NH3+])nc2c1 74341206 1188775393 /nfs/dbraw/zinc/77/53/93/1188775393.db2.gz PHFIKXVXUYZPAH-UHFFFAOYSA-N 1 1 163.180 0.869 40 0 ACABMO C[N@H+]1CC[C@H](Oc2cnccn2)C1 26652424 697619078 /nfs/dbraw/zinc/61/90/78/697619078.db2.gz UNXIPJPPJVAHQX-QMMMGPOBSA-N 1 1 179.223 0.560 40 0 ACABMO C[C@@]1([NH2+]Cc2c[nH]cn2)CCOC1 160189327 697660404 /nfs/dbraw/zinc/66/04/04/697660404.db2.gz APJSUFBHZYDWPL-SECBINFHSA-N 1 1 181.239 0.678 40 0 ACABMO C[C@]1([NH2+]Cc2c[nH]cn2)CCOC1 160189181 697660565 /nfs/dbraw/zinc/66/05/65/697660565.db2.gz APJSUFBHZYDWPL-VIFPVBQESA-N 1 1 181.239 0.678 40 0 ACABMO Cc1cc(N2CC[NH+](C)CC2)ncn1 239976 132178333 /nfs/dbraw/zinc/17/83/33/132178333.db2.gz CMTPDRCZFYKXSD-UHFFFAOYSA-N 1 1 192.266 0.537 40 0 ACABMO C[NH+]1CCN(c2ncccn2)CC1 13470085 132182611 /nfs/dbraw/zinc/18/26/11/132182611.db2.gz MYWNBGPUPDPECZ-UHFFFAOYSA-N 1 1 178.239 0.228 40 0 ACABMO CN1CCNc2[nH+]cccc21 20974978 132185997 /nfs/dbraw/zinc/18/59/97/132185997.db2.gz YNALDAQSFGQRIF-UHFFFAOYSA-N 1 1 149.197 0.943 40 0 ACABMO Nc1ccc(N2CCC[C@@H](O)C2)[nH+]c1 35612389 132187736 /nfs/dbraw/zinc/18/77/36/132187736.db2.gz KIXOHJWWJZBORN-SECBINFHSA-N 1 1 193.250 0.625 40 0 ACABMO C[C@H]1COCCN1c1ccc(N)[nH+]c1 35774384 132187832 /nfs/dbraw/zinc/18/78/32/132187832.db2.gz IQUGNNDVJSMDAA-QMMMGPOBSA-N 1 1 193.250 0.889 40 0 ACABMO Nc1ccc(N2CCC[C@H](O)C2)[nH+]c1 35612387 132187971 /nfs/dbraw/zinc/18/79/71/132187971.db2.gz KIXOHJWWJZBORN-VIFPVBQESA-N 1 1 193.250 0.625 40 0 ACABMO NC[C@H]1CN(c2ccccc2)CC[NH2+]1 39115475 132189627 /nfs/dbraw/zinc/18/96/27/132189627.db2.gz MKCNTXJOEJEWRY-JTQLQIEISA-N 1 1 191.278 0.424 40 0 in-vitro ACABMO NC[C@@H]1CN(c2ccccc2)CC[NH2+]1 39115474 132189646 /nfs/dbraw/zinc/18/96/46/132189646.db2.gz MKCNTXJOEJEWRY-SNVBAGLBSA-N 1 1 191.278 0.424 40 0 in-vitro ACABMO Cc1nc[nH+]c(NN)c1Cl 331822 342933612 /nfs/dbraw/zinc/93/36/12/342933612.db2.gz KZDFWCDEQJBDMZ-UHFFFAOYSA-N 1 1 158.592 0.724 40 0 ACABMO C[C@H]1[C@H](O)C[N@H+]1C(C)(C)C 1754573 342963839 /nfs/dbraw/zinc/96/38/39/342963839.db2.gz XIKNVZCYMOPOSS-NKWVEPMBSA-N 1 1 143.230 0.850 40 0 ACABMO CN1CC[C@@H]2CCCC[N@H+]2CC1=O 4962033 342996899 /nfs/dbraw/zinc/99/68/99/342996899.db2.gz NMHUKABQLSIYLC-VIFPVBQESA-N 1 1 182.267 0.703 40 0 ACABMO C[N@H+]1CCc2n[nH]cc2C1 18560587 343048878 /nfs/dbraw/zinc/04/88/78/343048878.db2.gz DHDQYAUOOBDRMG-UHFFFAOYSA-N 1 1 137.186 0.398 40 0 ACABMO CC1(C)C[N@H+](CCO)C(C)(C)CN1 19366423 343053216 /nfs/dbraw/zinc/05/32/16/343053216.db2.gz ZGXHBQQSNZPDEH-UHFFFAOYSA-N 1 1 186.299 0.441 40 0 ACABMO CC1(C)C[N@@H+](CCO)C(C)(C)CN1 19366423 343053218 /nfs/dbraw/zinc/05/32/18/343053218.db2.gz ZGXHBQQSNZPDEH-UHFFFAOYSA-N 1 1 186.299 0.441 40 0 ACABMO C[N@H+]1CCN[C@H]2CCCC[C@@H]21 19365562 343053407 /nfs/dbraw/zinc/05/34/07/343053407.db2.gz YKNDCKWOYKGTBO-IUCAKERBSA-N 1 1 154.257 0.833 40 0 ACABMO C[NH+](C)C[C@@H]1[C@H](O)C2CCN1CC2 19366220 343053520 /nfs/dbraw/zinc/05/35/20/343053520.db2.gz QCSQYKDYQANCJV-NXEZZACHSA-N 1 1 184.283 0.003 40 0 ACABMO CNC(=O)c1cc([C@@H]2CCC[NH2+]2)n[nH]1 19686741 343058565 /nfs/dbraw/zinc/05/85/65/343058565.db2.gz UNZSVINSQLJLNP-LURJTMIESA-N 1 1 194.238 0.194 40 0 ACABMO CN(C)C(=O)C[NH2+]Cc1ccccn1 20053982 343066663 /nfs/dbraw/zinc/06/66/63/343066663.db2.gz RVGIXPPTHZKMLS-UHFFFAOYSA-N 1 1 193.250 0.259 40 0 ACABMO CC(C)[C@@H]([NH3+])CN1CCN(C)CC1 20071627 343066676 /nfs/dbraw/zinc/06/66/76/343066676.db2.gz ONJZMMMOBHCGPV-JTQLQIEISA-N 1 1 185.315 0.217 40 0 ACABMO CC[C@H](C)[C@@H]([NH3+])CN1CCN(C)CC1 20071633 343066841 /nfs/dbraw/zinc/06/68/41/343066841.db2.gz DMLCLPBZYXTHDG-QWRGUYRKSA-N 1 1 199.342 0.607 40 0 ACABMO CCCC(=O)N1CCC[N@@H+](C)CC1 20495700 343073916 /nfs/dbraw/zinc/07/39/16/343073916.db2.gz RIKRLAKUJSMOCA-UHFFFAOYSA-N 1 1 184.283 0.951 40 0 ACABMO CCC(=O)N1CC[NH+](C)CC1 20356299 343071972 /nfs/dbraw/zinc/07/19/72/343071972.db2.gz WZHVLILJVZZLNS-UHFFFAOYSA-N 1 1 156.229 0.170 40 0 ACABMO C[C@H]1CC[C@H]2[NH2+]CCN[C@H]2C1 22579103 343081918 /nfs/dbraw/zinc/08/19/18/343081918.db2.gz GMSZNXUWXJEGNT-YIZRAAEISA-N 1 1 154.257 0.736 40 0 ACABMO Cc1c(N)n[nH]c1C[NH+](C)C 26511474 343089235 /nfs/dbraw/zinc/08/92/35/343089235.db2.gz ZDBAMHPGZDJVTA-UHFFFAOYSA-N 1 1 154.217 0.362 40 0 ACABMO C[N@H+]1C[C@@H]2CCC[C@H](C1)C2=O 32194854 343100631 /nfs/dbraw/zinc/10/06/31/343100631.db2.gz PTVMGIXBAOSAGF-OCAPTIKFSA-N 1 1 153.225 0.917 40 0 in-vitro ACABMO Cc1cccc([C@@H]([NH3+])CN)c1 35677073 343136512 /nfs/dbraw/zinc/13/65/12/343136512.db2.gz KSGIWSUMFUGARX-VIFPVBQESA-N 1 1 150.225 0.954 40 0 ACABMO CCCN(C)C[C@@H](C)[NH3+] 37098251 343159765 /nfs/dbraw/zinc/15/97/65/343159765.db2.gz QGXSBFUWZBLUNP-SSDOTTSWSA-N 1 1 130.235 0.675 40 0 ACABMO CCC[N@H+](C)C[C@@H](C)N 37098251 343159766 /nfs/dbraw/zinc/15/97/66/343159766.db2.gz QGXSBFUWZBLUNP-SSDOTTSWSA-N 1 1 130.235 0.675 40 0 ACABMO CCC[N@@H+](C)C[C@@H](C)N 37098251 343159767 /nfs/dbraw/zinc/15/97/67/343159767.db2.gz QGXSBFUWZBLUNP-SSDOTTSWSA-N 1 1 130.235 0.675 40 0 ACABMO CC[C@@H]1C[N@H+](C)C[C@H](O)O1 39058912 343195121 /nfs/dbraw/zinc/19/51/21/343195121.db2.gz RWJXWCCWUUKXFX-RNFRBKRXSA-N 1 1 145.202 0.045 40 0 ACABMO CC[C@@H]1C[N@@H+](C)C[C@H](O)O1 39058912 343195122 /nfs/dbraw/zinc/19/51/22/343195122.db2.gz RWJXWCCWUUKXFX-RNFRBKRXSA-N 1 1 145.202 0.045 40 0 ACABMO C[C@H]([NH3+])C(=O)OC1CCC1 39072796 343196354 /nfs/dbraw/zinc/19/63/54/343196354.db2.gz HEEMEYWHDTVJBL-YFKPBYRVSA-N 1 1 143.186 0.429 40 0 ACABMO O[C@@H]1CCC[N@H+]2CCCC[C@H]12 39206691 343206082 /nfs/dbraw/zinc/20/60/82/343206082.db2.gz MTVNMVKUNMOINI-RKDXNWHRSA-N 1 1 155.241 0.996 40 0 ACABMO O[C@H]1CCC[N@H+]2CCCC[C@H]12 39206693 343206094 /nfs/dbraw/zinc/20/60/94/343206094.db2.gz MTVNMVKUNMOINI-BDAKNGLRSA-N 1 1 155.241 0.996 40 0 ACABMO C[C@H]1CC[N@@H+](CCN)C1 40717017 343221971 /nfs/dbraw/zinc/22/19/71/343221971.db2.gz DXDQFNSYQQZGCG-ZETCQYMHSA-N 1 1 128.219 0.287 40 0 in-vitro ACABMO C[C@H]1CCN(CC[NH3+])C1 40717017 343221974 /nfs/dbraw/zinc/22/19/74/343221974.db2.gz DXDQFNSYQQZGCG-ZETCQYMHSA-N 1 1 128.219 0.287 40 0 in-vitro ACABMO Cn1cc(CN[C@H]2CC[N@H+](C)C2)cn1 42544908 343245693 /nfs/dbraw/zinc/24/56/93/343245693.db2.gz MVIVVVBZRYNNRG-JTQLQIEISA-N 1 1 194.282 0.214 40 0 ACABMO Cn1cc(CN[C@H]2CC[N@@H+](C)C2)cn1 42544908 343245694 /nfs/dbraw/zinc/24/56/94/343245694.db2.gz MVIVVVBZRYNNRG-JTQLQIEISA-N 1 1 194.282 0.214 40 0 ACABMO CC[C@H](C)C[C@H]([NH3+])C(=O)OC 44326996 343263586 /nfs/dbraw/zinc/26/35/86/343263586.db2.gz ZQTODRYRYUUUIU-BQBZGAKWSA-N 1 1 159.229 0.923 40 0 ACABMO CC[C@H](C)C[C@@H]([NH3+])C(=O)OC 44327006 343263650 /nfs/dbraw/zinc/26/36/50/343263650.db2.gz ZQTODRYRYUUUIU-NKWVEPMBSA-N 1 1 159.229 0.923 40 0 ACABMO CCC[N@H+]1C[C@@H]2C[C@H](C1)C2=O 47845155 343273143 /nfs/dbraw/zinc/27/31/43/343273143.db2.gz JATKVVIVPZRGPH-OCAPTIKFSA-N 1 1 153.225 0.917 40 0 ACABMO Cc1nc(N)nc2c1C[N@@H+](C)CC2 49474124 343275759 /nfs/dbraw/zinc/27/57/59/343275759.db2.gz VOMCXXHRAPYZLP-UHFFFAOYSA-N 1 1 178.239 0.355 40 0 ACABMO C[NH2+][C@H](CN)c1ccc(OC)cc1 50269789 343280670 /nfs/dbraw/zinc/28/06/70/343280670.db2.gz QMHQCTSXFICLFV-SNVBAGLBSA-N 1 1 180.251 0.914 40 0 ACABMO Cc1[nH+]cn(C[C@](C)([NH3+])C(=O)[O-])c1C 51928123 343296526 /nfs/dbraw/zinc/29/65/26/343296526.db2.gz CDXGDHWMBOZCSK-VIFPVBQESA-N 1 1 197.238 0.302 40 0 ACABMO Cc1[nH+]cn(C[C@@](C)([NH3+])C(=O)[O-])c1C 51928124 343296539 /nfs/dbraw/zinc/29/65/39/343296539.db2.gz CDXGDHWMBOZCSK-SECBINFHSA-N 1 1 197.238 0.302 40 0 ACABMO CC(C)[C@H]([NH3+])CCN1CCN(C)CC1 58058348 343338950 /nfs/dbraw/zinc/33/89/50/343338950.db2.gz UWWPPYQSZOUJRM-LLVKDONJSA-N 1 1 199.342 0.607 40 0 ACABMO C[NH+](C)[C@H](C(N)=O)c1ccccc1 58491939 343339859 /nfs/dbraw/zinc/33/98/59/343339859.db2.gz ZKOHREWPLJVEKY-VIFPVBQESA-N 1 1 178.235 0.775 40 0 ACABMO C[N@@H+](CCO)CC1CCC1 61480899 343356672 /nfs/dbraw/zinc/35/66/72/343356672.db2.gz HMYKXBUELZWFSR-UHFFFAOYSA-N 1 1 143.230 0.711 40 0 ACABMO C[NH2+]C12CCN(CC1)CC2 68604109 343412255 /nfs/dbraw/zinc/41/22/55/343412255.db2.gz UYTCLFIOVDWRLD-UHFFFAOYSA-N 1 1 140.230 0.444 40 0 ACABMO CN1C(=O)[C@H]([NH3+])[C@H]1c1ccccc1F 72228288 343567093 /nfs/dbraw/zinc/56/70/93/343567093.db2.gz XMCWSCUQKJEEJL-RKDXNWHRSA-N 1 1 194.209 0.666 40 0 ACABMO C[N@H+]1CC[C@@H](c2cc(CCO)n[nH]2)C1 72381208 343569460 /nfs/dbraw/zinc/56/94/60/343569460.db2.gz RVRLHNGALSSDAY-MRVPVSSYSA-N 1 1 195.266 0.364 40 0 ACABMO Cc1c[nH]nc1[C@H]1CCC[N@H+]1CCO 72356885 343569893 /nfs/dbraw/zinc/56/98/93/343569893.db2.gz KJQPVJRYDPFFBE-SECBINFHSA-N 1 1 195.266 0.847 40 0 ACABMO Cc1cn[nH]c1[C@H]1CCC[N@@H+]1CCO 72356885 343569894 /nfs/dbraw/zinc/56/98/94/343569894.db2.gz KJQPVJRYDPFFBE-SECBINFHSA-N 1 1 195.266 0.847 40 0 ACABMO Cc1cn[nH]c1[C@H]1CCC[N@H+]1CCO 72356885 343569895 /nfs/dbraw/zinc/56/98/95/343569895.db2.gz KJQPVJRYDPFFBE-SECBINFHSA-N 1 1 195.266 0.847 40 0 ACABMO Cc1c[nH]nc1[C@@H]1CCC[N@H+]1CCO 72356884 343569898 /nfs/dbraw/zinc/56/98/98/343569898.db2.gz KJQPVJRYDPFFBE-VIFPVBQESA-N 1 1 195.266 0.847 40 0 ACABMO Cc1cn[nH]c1[C@@H]1CCC[N@@H+]1CCO 72356884 343569899 /nfs/dbraw/zinc/56/98/99/343569899.db2.gz KJQPVJRYDPFFBE-VIFPVBQESA-N 1 1 195.266 0.847 40 0 ACABMO Cc1cn[nH]c1[C@@H]1CCC[N@H+]1CCO 72356884 343569900 /nfs/dbraw/zinc/56/99/00/343569900.db2.gz KJQPVJRYDPFFBE-VIFPVBQESA-N 1 1 195.266 0.847 40 0 ACABMO CNC(=O)[C@@H]([NH3+])c1ccc(C)s1 72417704 343571164 /nfs/dbraw/zinc/57/11/64/343571164.db2.gz YPLHJXXHHLCHNN-ZETCQYMHSA-N 1 1 184.264 0.802 40 0 ACABMO Cc1cc(CN2CCC[C@H]([NH3+])C2)n[nH]1 74245746 343571614 /nfs/dbraw/zinc/57/16/14/343571614.db2.gz RNMILGZZPSQHPY-VIFPVBQESA-N 1 1 194.282 0.641 40 0 ACABMO CN(CCO)C[C@H]1CCC[N@H+]1C 79405859 343587493 /nfs/dbraw/zinc/58/74/93/343587493.db2.gz SCVKPRVVDWCNGZ-SECBINFHSA-N 1 1 172.272 0.005 40 0 ACABMO CN1CCC[C@@H]1C[N@H+](C)CCO 79405859 343587494 /nfs/dbraw/zinc/58/74/94/343587494.db2.gz SCVKPRVVDWCNGZ-SECBINFHSA-N 1 1 172.272 0.005 40 0 ACABMO CN1CCC[C@@H]1C[N@@H+](C)CCO 79405859 343587495 /nfs/dbraw/zinc/58/74/95/343587495.db2.gz SCVKPRVVDWCNGZ-SECBINFHSA-N 1 1 172.272 0.005 40 0 ACABMO CN(CCO)C[C@@H]1CCCC[N@H+]1C 79405870 343587510 /nfs/dbraw/zinc/58/75/10/343587510.db2.gz VFRBUMDLQLLRJP-JTQLQIEISA-N 1 1 186.299 0.395 40 0 ACABMO CN1CCCC[C@H]1C[N@H+](C)CCO 79405870 343587511 /nfs/dbraw/zinc/58/75/11/343587511.db2.gz VFRBUMDLQLLRJP-JTQLQIEISA-N 1 1 186.299 0.395 40 0 ACABMO CN1CCCC[C@H]1C[N@@H+](C)CCO 79405870 343587512 /nfs/dbraw/zinc/58/75/12/343587512.db2.gz VFRBUMDLQLLRJP-JTQLQIEISA-N 1 1 186.299 0.395 40 0 ACABMO C[N@H+]1CCC[C@H]1CN(CCO)C1CC1 79406094 343587527 /nfs/dbraw/zinc/58/75/27/343587527.db2.gz AXZWFBDHSNWUEF-NSHDSACASA-N 1 1 198.310 0.537 40 0 ACABMO CN1CCC[C@H]1C[N@H+](CCO)C1CC1 79406094 343587528 /nfs/dbraw/zinc/58/75/28/343587528.db2.gz AXZWFBDHSNWUEF-NSHDSACASA-N 1 1 198.310 0.537 40 0 ACABMO CN1CCC[C@H]1C[N@@H+](CCO)C1CC1 79406094 343587529 /nfs/dbraw/zinc/58/75/29/343587529.db2.gz AXZWFBDHSNWUEF-NSHDSACASA-N 1 1 198.310 0.537 40 0 ACABMO C[N@H+]1CCC[C@@H]1CN(CCO)C1CC1 79406088 343587542 /nfs/dbraw/zinc/58/75/42/343587542.db2.gz AXZWFBDHSNWUEF-LLVKDONJSA-N 1 1 198.310 0.537 40 0 ACABMO CN1CCC[C@@H]1C[N@H+](CCO)C1CC1 79406088 343587543 /nfs/dbraw/zinc/58/75/43/343587543.db2.gz AXZWFBDHSNWUEF-LLVKDONJSA-N 1 1 198.310 0.537 40 0 ACABMO CN1CCC[C@@H]1C[N@@H+](CCO)C1CC1 79406088 343587544 /nfs/dbraw/zinc/58/75/44/343587544.db2.gz AXZWFBDHSNWUEF-LLVKDONJSA-N 1 1 198.310 0.537 40 0 ACABMO CN1CCC[C@@H](C[N@@H+](C)CCO)C1 79405882 343587662 /nfs/dbraw/zinc/58/76/62/343587662.db2.gz BSBXNTNRTYQGLN-SNVBAGLBSA-N 1 1 186.299 0.252 40 0 ACABMO CN(C)C[C@@H]1CCCC[N@H+]1CCO 79418447 343588303 /nfs/dbraw/zinc/58/83/03/343588303.db2.gz HZNJODZTKJFTKM-JTQLQIEISA-N 1 1 186.299 0.395 40 0 ACABMO C[NH+](C)C[C@@H]1CCCCN1CCO 79418447 343588304 /nfs/dbraw/zinc/58/83/04/343588304.db2.gz HZNJODZTKJFTKM-JTQLQIEISA-N 1 1 186.299 0.395 40 0 ACABMO C[N@H+]1CCC[C@H](C(=O)NC2CC2)C1 82299086 343598107 /nfs/dbraw/zinc/59/81/07/343598107.db2.gz FYOMDWWFTRCSKS-QMMMGPOBSA-N 1 1 182.267 0.607 40 0 ACABMO C[N@H+]1CCc2nc(N)ccc2C1 82855750 343614250 /nfs/dbraw/zinc/61/42/50/343614250.db2.gz AYLQLJZSJWZVGJ-UHFFFAOYSA-N 1 1 163.224 0.652 40 0 ACABMO C[C@@H]1[C@H]2C[NH2+]C[C@H](C2)C[N@H+]1C 95093779 343680895 /nfs/dbraw/zinc/68/08/95/343680895.db2.gz ZOZTXSUKLSCEGM-HRDYMLBCSA-N 1 1 154.257 0.546 40 0 ACABMO Cc1cc(CN2CC[C@H]([NH3+])C2)n[nH]1 96523525 343698205 /nfs/dbraw/zinc/69/82/05/343698205.db2.gz LOEVWPGFVIGNBN-QMMMGPOBSA-N 1 1 180.255 0.251 40 0 ACABMO Cc1cc(CN2CC[C@@H]([NH3+])C2)n[nH]1 96523526 343698207 /nfs/dbraw/zinc/69/82/07/343698207.db2.gz LOEVWPGFVIGNBN-MRVPVSSYSA-N 1 1 180.255 0.251 40 0 ACABMO CN1C(=O)[C@H]([NH3+])[C@@H]1c1ccc(F)cc1 96526121 343698840 /nfs/dbraw/zinc/69/88/40/343698840.db2.gz ZBYRVAMORWQPFU-BDAKNGLRSA-N 1 1 194.209 0.666 40 0 ACABMO CN1C(=O)[C@@H]([NH3+])[C@@H]1c1cccc(F)c1 96526110 343698993 /nfs/dbraw/zinc/69/89/93/343698993.db2.gz MOWKJDMCJAISNC-IUCAKERBSA-N 1 1 194.209 0.666 40 0 ACABMO C1CC(N2C[C@H]3CC[NH2+][C@H]3C2)C1 96054106 166082843 /nfs/dbraw/zinc/08/28/43/166082843.db2.gz MURFQEKIWZPHCD-SCZZXKLOSA-N 1 1 166.268 0.833 40 0 ACABMO C1CC(n2nnc3c2CC[NH2+]C3)C1 96509814 166085389 /nfs/dbraw/zinc/08/53/89/166085389.db2.gz MRYSVOOQOZVNHV-UHFFFAOYSA-N 1 1 178.239 0.649 40 0 ACABMO C1CC1C[N@@H+]1C[C@@H]2CNC[C@H](C1)O2 96252594 166085452 /nfs/dbraw/zinc/08/54/52/166085452.db2.gz QWLUBESBVNIZRC-AOOOYVTPSA-N 1 1 182.267 0.069 40 0 ACABMO C1CC1C[N@H+]1C[C@@H]2CNC[C@H](C1)O2 96252594 166085456 /nfs/dbraw/zinc/08/54/56/166085456.db2.gz QWLUBESBVNIZRC-AOOOYVTPSA-N 1 1 182.267 0.069 40 0 ACABMO C1CC1CN1CC[C@H]2C[NH2+]C[C@@H]2C1 96249173 166086122 /nfs/dbraw/zinc/08/61/22/166086122.db2.gz KXNQMMJUPRUUGC-WDEREUQCSA-N 1 1 180.295 0.938 40 0 ACABMO C1CC1CN1CC[C@@H]2C[NH2+]C[C@@H]2C1 96246231 166086392 /nfs/dbraw/zinc/08/63/92/166086392.db2.gz KXNQMMJUPRUUGC-GHMZBOCLSA-N 1 1 180.295 0.938 40 0 ACABMO C1CCC([N@@H+]2C[C@@H]3C[C@H]2CN3)C1 96058534 166088081 /nfs/dbraw/zinc/08/80/81/166088081.db2.gz VJEBNSTWSJYONI-WPRPVWTQSA-N 1 1 166.268 0.975 40 0 ACABMO C1CCC([N@H+]2C[C@@H]3C[C@H]2CN3)C1 96058534 166088082 /nfs/dbraw/zinc/08/80/82/166088082.db2.gz VJEBNSTWSJYONI-WPRPVWTQSA-N 1 1 166.268 0.975 40 0 ACABMO C1CC[N@@H+]2C[C@@H]3CON[C@@H]3[C@@H]2C1 5566888 166091089 /nfs/dbraw/zinc/09/10/89/166091089.db2.gz LHHRBIWZPVNRDS-VGMNWLOBSA-N 1 1 168.240 0.374 40 0 ACABMO C1CCN2CCC[NH2+]C[C@H]2C1 21378605 166091173 /nfs/dbraw/zinc/09/11/73/166091173.db2.gz BCCYMYGTHPEHED-SECBINFHSA-N 1 1 154.257 0.834 40 0 ACABMO C1CC[C@@H](C[NH2+]C2CC2)NC1 40408268 166091937 /nfs/dbraw/zinc/09/19/37/166091937.db2.gz QZZMLOJPELKMRN-VIFPVBQESA-N 1 1 154.257 0.881 40 0 ACABMO C1CC[N@@H+]2C[C@H]3CON[C@@H]3[C@@H]2C1 5566891 166092059 /nfs/dbraw/zinc/09/20/59/166092059.db2.gz LHHRBIWZPVNRDS-CIUDSAMLSA-N 1 1 168.240 0.374 40 0 ACABMO C1CCN2CCC[NH2+]C[C@@H]2C1 21378602 166092716 /nfs/dbraw/zinc/09/27/16/166092716.db2.gz BCCYMYGTHPEHED-VIFPVBQESA-N 1 1 154.257 0.834 40 0 ACABMO C1CC[C@H](C[NH2+]C2CC2)NC1 40408272 166093778 /nfs/dbraw/zinc/09/37/78/166093778.db2.gz QZZMLOJPELKMRN-SECBINFHSA-N 1 1 154.257 0.881 40 0 ACABMO C1C[N@@H+](CC2CC2)CC2(CNC2)O1 96050996 166095524 /nfs/dbraw/zinc/09/55/24/166095524.db2.gz WLZZGNSIIIBTNX-UHFFFAOYSA-N 1 1 182.267 0.071 40 0 ACABMO C1C[N@H+](CC2CC2)CC2(CNC2)O1 96050996 166095525 /nfs/dbraw/zinc/09/55/25/166095525.db2.gz WLZZGNSIIIBTNX-UHFFFAOYSA-N 1 1 182.267 0.071 40 0 ACABMO C1C[NH2+][C@H](CNCC2CC2)C1 40409407 166098031 /nfs/dbraw/zinc/09/80/31/166098031.db2.gz NRUNYHTXLPOHDF-VIFPVBQESA-N 1 1 154.257 0.738 40 0 ACABMO C1CN[C@H]2C[NH2+]CC[C@H]2C1 24181050 166098080 /nfs/dbraw/zinc/09/80/80/166098080.db2.gz XOYWYIBCMNHXFE-SFYZADRCSA-N 1 1 140.230 0.348 40 0 ACABMO C1CNC[C@H]([NH2+]C2CC2)C1 43323583 166098552 /nfs/dbraw/zinc/09/85/52/166098552.db2.gz ZMIGJHHQCUHNJJ-MRVPVSSYSA-N 1 1 140.230 0.490 40 0 ACABMO C1C[C@H]2CN(C3CCOCC3)[C@H]2C[NH2+]1 96056677 166105730 /nfs/dbraw/zinc/10/57/30/166105730.db2.gz CKDBJBVTOZUFME-ONGXEEELSA-N 1 1 196.294 0.459 40 0 ACABMO C1C[C@@H]2NCC[NH2+][C@@H]2C1 39095704 166105796 /nfs/dbraw/zinc/10/57/96/166105796.db2.gz HIWGVEJBTWMJEP-KNVOCYPGSA-N 1 1 126.203 0.100 40 0 ACABMO C1C[C@@H]2NCC[N@@H+](C3CC3)[C@@H]2C1 218846882 166106093 /nfs/dbraw/zinc/10/60/93/166106093.db2.gz IUDYSYMQKMITLB-VHSXEESVSA-N 1 1 166.268 0.975 40 0 ACABMO C1C[C@@H]2NCC[N@H+](C3CC3)[C@@H]2C1 218846882 166106095 /nfs/dbraw/zinc/10/60/95/166106095.db2.gz IUDYSYMQKMITLB-VHSXEESVSA-N 1 1 166.268 0.975 40 0 ACABMO C1C[C@H]2NCC[N@@H+](C3CC3)[C@@H]2C1 218846805 166109056 /nfs/dbraw/zinc/10/90/56/166109056.db2.gz IUDYSYMQKMITLB-NXEZZACHSA-N 1 1 166.268 0.975 40 0 ACABMO C1C[C@H]2NCC[N@H+](C3CC3)[C@@H]2C1 218846805 166109058 /nfs/dbraw/zinc/10/90/58/166109058.db2.gz IUDYSYMQKMITLB-NXEZZACHSA-N 1 1 166.268 0.975 40 0 ACABMO C1Cc2c(nnn2C2CC2)C[NH2+]1 85343074 166109895 /nfs/dbraw/zinc/10/98/95/166109895.db2.gz OYTMVYQKEXTFGJ-UHFFFAOYSA-N 1 1 164.212 0.259 40 0 ACABMO C=COCC[NH+]1CCOCC1 31623690 166212089 /nfs/dbraw/zinc/21/20/89/166212089.db2.gz IDBJQYFOSQNXFQ-UHFFFAOYSA-N 1 1 157.213 0.479 40 0 ACABMO CC(=[NH2+])S[C@@H]1CCS(=O)(=O)C1 217376265 166229900 /nfs/dbraw/zinc/22/99/00/166229900.db2.gz PPKGEBMPQLJCKF-ZCFIWIBFSA-N 1 1 193.293 0.904 40 0 ACABMO CC(=[NH2+])S[C@H]1CCS(=O)(=O)C1 217376340 166229980 /nfs/dbraw/zinc/22/99/80/166229980.db2.gz PPKGEBMPQLJCKF-LURJTMIESA-N 1 1 193.293 0.904 40 0 ACABMO CC(=O)CC[NH+]1CCN(C(C)=O)CC1 40571952 166241303 /nfs/dbraw/zinc/24/13/03/166241303.db2.gz ZNXCOBWUULALLI-UHFFFAOYSA-N 1 1 198.266 0.130 40 0 ACABMO CC(=O)Nn1c(N)[nH+]c2ccccc21 17105647 166285101 /nfs/dbraw/zinc/28/51/01/166285101.db2.gz RKIXMFOASYORSF-UHFFFAOYSA-N 1 1 190.206 0.709 40 0 ACABMO CC(=O)O[C@@H]1C[C@H]2CC(=O)C[C@@H]1[N@H+]2C 26174588 166289981 /nfs/dbraw/zinc/28/99/81/166289981.db2.gz KGAJUIASUVGIAG-FKTZTGRPSA-N 1 1 197.234 0.354 40 0 ACABMO CC(=O)O[C@@H]1CCC[N@H+](C)C1 1585334 166291235 /nfs/dbraw/zinc/29/12/35/166291235.db2.gz CTVJTRDKSBQDGV-MRVPVSSYSA-N 1 1 157.213 0.644 40 0 ACABMO CC(=O)O[C@@H]1C[C@@H]2CC(=O)C[C@H]1[N@H+]2C 16958591 166291382 /nfs/dbraw/zinc/29/13/82/166291382.db2.gz KGAJUIASUVGIAG-FXBDTBDDSA-N 1 1 197.234 0.354 40 0 ACABMO CC(=O)O[C@H]1CCC[N@H+](C)C1 5521516 166292208 /nfs/dbraw/zinc/29/22/08/166292208.db2.gz CTVJTRDKSBQDGV-QMMMGPOBSA-N 1 1 157.213 0.644 40 0 ACABMO CC(=O)O[C@H]1C[C@@H]2CC(=O)C[C@H]1[N@H+]2C 102225605 166292766 /nfs/dbraw/zinc/29/27/66/166292766.db2.gz KGAJUIASUVGIAG-SFGNSQDASA-N 1 1 197.234 0.354 40 0 ACABMO CC(=O)O[C@H]1C[C@H]2CC(=O)C[C@@H]1[N@H+]2C 5711976 166293840 /nfs/dbraw/zinc/29/38/40/166293840.db2.gz KGAJUIASUVGIAG-JEZHCXPESA-N 1 1 197.234 0.354 40 0 ACABMO CC(=O)[C@@H]1CC[N@H+](C)C1 82836182 166300627 /nfs/dbraw/zinc/30/06/27/166300627.db2.gz ZEHJXVVABQHKFW-SSDOTTSWSA-N 1 1 127.187 0.527 40 0 ACABMO CC(=O)[C@@H]1C[N@@H+](C)CC(C)(C)O1 242701704 166302531 /nfs/dbraw/zinc/30/25/31/166302531.db2.gz WLHAYCLEKNWGET-QMMMGPOBSA-N 1 1 171.240 0.685 40 0 ACABMO CC(=O)[C@@H]1C[N@H+](C)CC(C)(C)O1 242701704 166302533 /nfs/dbraw/zinc/30/25/33/166302533.db2.gz WLHAYCLEKNWGET-QMMMGPOBSA-N 1 1 171.240 0.685 40 0 ACABMO CC(=O)[C@H]1C[N@@H+](C)CC(C)(C)O1 242701703 166308326 /nfs/dbraw/zinc/30/83/26/166308326.db2.gz WLHAYCLEKNWGET-MRVPVSSYSA-N 1 1 171.240 0.685 40 0 ACABMO CC(=O)[C@H]1C[N@H+](C)CC(C)(C)O1 242701703 166308329 /nfs/dbraw/zinc/30/83/29/166308329.db2.gz WLHAYCLEKNWGET-MRVPVSSYSA-N 1 1 171.240 0.685 40 0 ACABMO CC(=O)[C@H]1CC[N@H+](C)C1 82836183 166309035 /nfs/dbraw/zinc/30/90/35/166309035.db2.gz ZEHJXVVABQHKFW-ZETCQYMHSA-N 1 1 127.187 0.527 40 0 ACABMO CC(C)(C)[N@H+]1CC[C@H]1C(N)=O 1722219 166358756 /nfs/dbraw/zinc/35/87/56/166358756.db2.gz IKWQUKXRSSVXMT-LURJTMIESA-N 1 1 156.229 0.345 40 0 ACABMO CC(C)(C)[N@H+]1CC[C@@H]1C(N)=O 1850256 166360807 /nfs/dbraw/zinc/36/08/07/166360807.db2.gz IKWQUKXRSSVXMT-ZCFIWIBFSA-N 1 1 156.229 0.345 40 0 ACABMO CC(C)(C)[NH+]1CC(OC(N)=O)C1 1742542 166360995 /nfs/dbraw/zinc/36/09/95/166360995.db2.gz RCCMFJATAAXGHZ-UHFFFAOYSA-N 1 1 172.228 0.564 40 0 ACABMO CC(C)(C)OC(=O)N1CC[C@@H]2[NH2+][C@@H]2C1 84249182 166367600 /nfs/dbraw/zinc/36/76/00/166367600.db2.gz ZKVNKUWJMSOPPL-JGVFFNPUSA-N 1 1 198.266 0.968 40 0 ACABMO CC(C)(C)OC(=O)N1CC[C@H]2[NH2+][C@H]2C1 84249183 166368649 /nfs/dbraw/zinc/36/86/49/166368649.db2.gz ZKVNKUWJMSOPPL-SFYZADRCSA-N 1 1 198.266 0.968 40 0 ACABMO CC(C)(C)OC[C@H]1CNCC[NH2+]1 39952423 166372479 /nfs/dbraw/zinc/37/24/79/166372479.db2.gz LSBXLZCVTCYWRQ-MRVPVSSYSA-N 1 1 172.272 0.363 40 0 ACABMO CC(C)(C)OC[C@@H]1CNCC[NH2+]1 39952422 166372905 /nfs/dbraw/zinc/37/29/05/166372905.db2.gz LSBXLZCVTCYWRQ-QMMMGPOBSA-N 1 1 172.272 0.363 40 0 ACABMO CC(C)(C)n1nnc2c1CC[NH2+]C2 96509813 166393009 /nfs/dbraw/zinc/39/30/09/166393009.db2.gz DKFIIJOUQUDVCW-UHFFFAOYSA-N 1 1 180.255 0.679 40 0 ACABMO CC(C)C[C@@H]([NH3+])CN1CCN(C)CC1 20071624 166485413 /nfs/dbraw/zinc/48/54/13/166485413.db2.gz VTONBKIBLWUQHH-LLVKDONJSA-N 1 1 199.342 0.607 40 0 ACABMO CC(C)[N@@H+](C)[C@H]1CCN(CCO)C1 79418465 166510857 /nfs/dbraw/zinc/51/08/57/166510857.db2.gz ZCQKEUXSWHTOLF-JTQLQIEISA-N 1 1 186.299 0.393 40 0 ACABMO CC(C)[C@H]([NH3+])CN1CCN(C)CC1 19852433 166609411 /nfs/dbraw/zinc/60/94/11/166609411.db2.gz ONJZMMMOBHCGPV-SNVBAGLBSA-N 1 1 185.315 0.217 40 0 ACABMO CCC[NH2+][C@@H]1CCC[C@H]1N 218887305 166999078 /nfs/dbraw/zinc/99/90/78/166999078.db2.gz OFKZSBUCFPYDLN-HTQZYQBOSA-N 1 1 142.246 0.866 40 0 ACABMO CCC[NH2+][C@H]1CCC[C@H]1N 218887388 167002014 /nfs/dbraw/zinc/00/20/14/167002014.db2.gz OFKZSBUCFPYDLN-SFYZADRCSA-N 1 1 142.246 0.866 40 0 ACABMO CCC[NH2+][C@H]1CCC[C@@H]1N 218887229 167003612 /nfs/dbraw/zinc/00/36/12/167003612.db2.gz OFKZSBUCFPYDLN-YUMQZZPRSA-N 1 1 142.246 0.866 40 0 ACABMO CCC[C@@H](C(=O)OC)[NH+](C)C 22538628 167025854 /nfs/dbraw/zinc/02/58/54/167025854.db2.gz DNFASQKAGFMPMN-ZETCQYMHSA-N 1 1 159.229 0.890 40 0 ACABMO CCC[C@@H]([NH3+])CN1CCN(C)CC1 36873499 167043302 /nfs/dbraw/zinc/04/33/02/167043302.db2.gz RWFZEKIOGKHFQF-SNVBAGLBSA-N 1 1 185.315 0.361 40 0 ACABMO CCC[C@@H]1C[C@@H](O)C[N@H+]1C 201675607 167054855 /nfs/dbraw/zinc/05/48/55/167054855.db2.gz RGZKZFIHZPGVBI-HTQZYQBOSA-N 1 1 143.230 0.852 40 0 ACABMO CCC[C@@H]1C[C@H](O)C[N@H+]1C 201675545 167056756 /nfs/dbraw/zinc/05/67/56/167056756.db2.gz RGZKZFIHZPGVBI-SFYZADRCSA-N 1 1 143.230 0.852 40 0 ACABMO CCC[C@@H]1C[C@@H](O)C[N@H+]1CCOC 217877639 167056834 /nfs/dbraw/zinc/05/68/34/167056834.db2.gz YYTNJXJNOYIXMO-NXEZZACHSA-N 1 1 187.283 0.868 40 0 ACABMO CCC[C@@H]1C[C@H](O)C[N@H+]1CCOC 217877810 167057001 /nfs/dbraw/zinc/05/70/01/167057001.db2.gz YYTNJXJNOYIXMO-ZJUUUORDSA-N 1 1 187.283 0.868 40 0 ACABMO CCC[C@H](C(=O)OC)[NH+](C)C 22538624 167061023 /nfs/dbraw/zinc/06/10/23/167061023.db2.gz DNFASQKAGFMPMN-SSDOTTSWSA-N 1 1 159.229 0.890 40 0 ACABMO CCC[C@H]([NH3+])CN1CCN(C)CC1 36873498 167081301 /nfs/dbraw/zinc/08/13/01/167081301.db2.gz RWFZEKIOGKHFQF-JTQLQIEISA-N 1 1 185.315 0.361 40 0 ACABMO CCC[C@H]1C[C@H](O)C[N@H+]1CCOC 217877888 167090411 /nfs/dbraw/zinc/09/04/11/167090411.db2.gz YYTNJXJNOYIXMO-UWVGGRQHSA-N 1 1 187.283 0.868 40 0 ACABMO CCC[C@H]1C[C@H](O)C[N@H+]1C 201675577 167090835 /nfs/dbraw/zinc/09/08/35/167090835.db2.gz RGZKZFIHZPGVBI-YUMQZZPRSA-N 1 1 143.230 0.852 40 0 ACABMO CCC[C@H]1C[C@@H](O)C[N@H+]1CCOC 217877735 167090917 /nfs/dbraw/zinc/09/09/17/167090917.db2.gz YYTNJXJNOYIXMO-VHSXEESVSA-N 1 1 187.283 0.868 40 0 ACABMO CCC[C@H]1C[C@@H](O)C[N@H+]1C 201675633 167091380 /nfs/dbraw/zinc/09/13/80/167091380.db2.gz RGZKZFIHZPGVBI-JGVFFNPUSA-N 1 1 143.230 0.852 40 0 ACABMO CCCc1nnc(SCC[NH3+])[nH]1 20396681 167108203 /nfs/dbraw/zinc/10/82/03/167108203.db2.gz XFLJIXOXISJNSP-UHFFFAOYSA-N 1 1 186.284 0.808 40 0 ACABMO CCCc1n[nH]c(SCC[NH3+])n1 20396681 167108205 /nfs/dbraw/zinc/10/82/05/167108205.db2.gz XFLJIXOXISJNSP-UHFFFAOYSA-N 1 1 186.284 0.808 40 0 ACABMO CCCc1nc(C[NH3+])no1 8729390 167109404 /nfs/dbraw/zinc/10/94/04/167109404.db2.gz YLGGMYOAQDJZSE-UHFFFAOYSA-N 1 1 141.174 0.481 40 0 ACABMO CCCc1nnc(CC[NH3+])[nH]1 41058657 167111203 /nfs/dbraw/zinc/11/12/03/167111203.db2.gz MCTGPEZLLVLGHL-UHFFFAOYSA-N 1 1 154.217 0.258 40 0 ACABMO CCCc1nc(CC[NH3+])n[nH]1 41058657 167111205 /nfs/dbraw/zinc/11/12/05/167111205.db2.gz MCTGPEZLLVLGHL-UHFFFAOYSA-N 1 1 154.217 0.258 40 0 ACABMO CC[N@@H+](C)C[C@@H](C)O 2044296 167141404 /nfs/dbraw/zinc/14/14/04/167141404.db2.gz KTGCCYKUJUWNFF-ZCFIWIBFSA-N 1 1 117.192 0.319 40 0 ACABMO CC[N@@H+](C)C[C@H](C)O 1634194 167147884 /nfs/dbraw/zinc/14/78/84/167147884.db2.gz KTGCCYKUJUWNFF-LURJTMIESA-N 1 1 117.192 0.319 40 0 ACABMO CC[NH+](CC)C(C)(C)[C@@H](CN)CO 72210348 167162849 /nfs/dbraw/zinc/16/28/49/167162849.db2.gz OLAHKPYSZSLQJB-VIFPVBQESA-N 1 1 188.315 0.674 40 0 ACABMO CC[NH+](CC)C(C)(C)[C@H](CN)CO 72210349 167164335 /nfs/dbraw/zinc/16/43/35/167164335.db2.gz OLAHKPYSZSLQJB-SECBINFHSA-N 1 1 188.315 0.674 40 0 ACABMO CC[NH+](CC)CNC(=O)NC(C)=O 1656302 167165015 /nfs/dbraw/zinc/16/50/15/167165015.db2.gz QWLCMZJAZPBQBP-UHFFFAOYSA-N 1 1 187.243 0.131 40 0 ACABMO CC[NH+](CC)C[C@@H](O)CNC1CC1 36949133 167165227 /nfs/dbraw/zinc/16/52/27/167165227.db2.gz YMIPNHKOMGKJCH-JTQLQIEISA-N 1 1 186.299 0.441 40 0 ACABMO CCN(CC)C[C@@H](O)C[NH2+]C1CC1 36949133 167165230 /nfs/dbraw/zinc/16/52/30/167165230.db2.gz YMIPNHKOMGKJCH-JTQLQIEISA-N 1 1 186.299 0.441 40 0 ACABMO CC[NH+](CC)CC[C@@H]([NH3+])C(=O)[O-] 19422164 167167315 /nfs/dbraw/zinc/16/73/15/167167315.db2.gz TXJCSRZHJCNEBF-SSDOTTSWSA-N 1 1 174.244 0.130 40 0 ACABMO CC[NH+](CC)CC[C@H]([NH3+])C(=O)[O-] 19422166 167167704 /nfs/dbraw/zinc/16/77/04/167167704.db2.gz TXJCSRZHJCNEBF-ZETCQYMHSA-N 1 1 174.244 0.130 40 0 ACABMO CC[NH+](CC)C[C@H](O)CNC1CC1 36949132 167169384 /nfs/dbraw/zinc/16/93/84/167169384.db2.gz YMIPNHKOMGKJCH-SNVBAGLBSA-N 1 1 186.299 0.441 40 0 ACABMO CCN(CC)C[C@H](O)C[NH2+]C1CC1 36949132 167169386 /nfs/dbraw/zinc/16/93/86/167169386.db2.gz YMIPNHKOMGKJCH-SNVBAGLBSA-N 1 1 186.299 0.441 40 0 ACABMO CCN(CC)Cc1nc(C[NH3+])no1 16944066 167170592 /nfs/dbraw/zinc/17/05/92/167170592.db2.gz JMBPTHNWBWYVBC-UHFFFAOYSA-N 1 1 184.243 0.370 40 0 ACABMO CC[NH+](CC)C[C@]1(O)CCCNC1 43214548 167170663 /nfs/dbraw/zinc/17/06/63/167170663.db2.gz DYPYOAUKKADYTP-JTQLQIEISA-N 1 1 186.299 0.443 40 0 ACABMO CC[NH+](CC)C[C@@]1(O)CCCNC1 43214549 167171229 /nfs/dbraw/zinc/17/12/29/167171229.db2.gz DYPYOAUKKADYTP-SNVBAGLBSA-N 1 1 186.299 0.443 40 0 ACABMO CC[N@@H+](CCO)C1CCN(C)CC1 79405954 167182838 /nfs/dbraw/zinc/18/28/38/167182838.db2.gz NENXBJNSSMGUKE-UHFFFAOYSA-N 1 1 186.299 0.395 40 0 ACABMO CC[N@H+](CCO)C[C@@H]1CCN(C)C1 79405931 167184509 /nfs/dbraw/zinc/18/45/09/167184509.db2.gz XLMFTXRLUWMIFP-SNVBAGLBSA-N 1 1 186.299 0.252 40 0 ACABMO CC[N@@H+](CCO)C[C@@H]1CCN(C)C1 79405931 167184511 /nfs/dbraw/zinc/18/45/11/167184511.db2.gz XLMFTXRLUWMIFP-SNVBAGLBSA-N 1 1 186.299 0.252 40 0 ACABMO CCN(CCO)C[C@H]1CCC[N@H+]1C 79405925 167184929 /nfs/dbraw/zinc/18/49/29/167184929.db2.gz IMXMMDXIDDPVLL-SNVBAGLBSA-N 1 1 186.299 0.395 40 0 ACABMO CC[N@H+](CCO)C[C@H]1CCCN1C 79405925 167184931 /nfs/dbraw/zinc/18/49/31/167184931.db2.gz IMXMMDXIDDPVLL-SNVBAGLBSA-N 1 1 186.299 0.395 40 0 ACABMO CC[N@@H+](CCO)C[C@H]1CCCN1C 79405925 167184934 /nfs/dbraw/zinc/18/49/34/167184934.db2.gz IMXMMDXIDDPVLL-SNVBAGLBSA-N 1 1 186.299 0.395 40 0 ACABMO CC[N@H+](CCO)C[C@H]1CCN(C)C1 79405936 167185014 /nfs/dbraw/zinc/18/50/14/167185014.db2.gz XLMFTXRLUWMIFP-JTQLQIEISA-N 1 1 186.299 0.252 40 0 ACABMO CC[N@@H+](CCO)C[C@H]1CCN(C)C1 79405936 167185016 /nfs/dbraw/zinc/18/50/16/167185016.db2.gz XLMFTXRLUWMIFP-JTQLQIEISA-N 1 1 186.299 0.252 40 0 ACABMO CCN(CCO)C[C@@H]1CCC[N@H+]1C 79405922 167185152 /nfs/dbraw/zinc/18/51/52/167185152.db2.gz IMXMMDXIDDPVLL-JTQLQIEISA-N 1 1 186.299 0.395 40 0 ACABMO CC[N@H+](CCO)C[C@@H]1CCCN1C 79405922 167185154 /nfs/dbraw/zinc/18/51/54/167185154.db2.gz IMXMMDXIDDPVLL-JTQLQIEISA-N 1 1 186.299 0.395 40 0 ACABMO CC[N@@H+](CCO)C[C@@H]1CCCN1C 79405922 167185157 /nfs/dbraw/zinc/18/51/57/167185157.db2.gz IMXMMDXIDDPVLL-JTQLQIEISA-N 1 1 186.299 0.395 40 0 ACABMO CC[N@@H+](CCO)CCCC(C)=O 33606464 167186601 /nfs/dbraw/zinc/18/66/01/167186601.db2.gz QZNLTZOIQGUVGO-UHFFFAOYSA-N 1 1 173.256 0.670 40 0 ACABMO CC[N@@H+](CCO)[C@H]1CCCN(C)C1 79405948 167188517 /nfs/dbraw/zinc/18/85/17/167188517.db2.gz QQKSWQCZRSZDFT-JTQLQIEISA-N 1 1 186.299 0.395 40 0 ACABMO CCN(CCO)[C@H]1CCC[N@H+](C)C1 79405948 167188520 /nfs/dbraw/zinc/18/85/20/167188520.db2.gz QQKSWQCZRSZDFT-JTQLQIEISA-N 1 1 186.299 0.395 40 0 ACABMO CCN(CCO)[C@H]1CCC[N@@H+](C)C1 79405948 167188525 /nfs/dbraw/zinc/18/85/25/167188525.db2.gz QQKSWQCZRSZDFT-JTQLQIEISA-N 1 1 186.299 0.395 40 0 ACABMO CC[N@@H+](CCO)[C@H]1CCN(C)C1 79405919 167189700 /nfs/dbraw/zinc/18/97/00/167189700.db2.gz SYHNFJKDIUFPOE-VIFPVBQESA-N 1 1 172.272 0.005 40 0 ACABMO CCN(CCO)[C@H]1CC[N@H+](C)C1 79405919 167189702 /nfs/dbraw/zinc/18/97/02/167189702.db2.gz SYHNFJKDIUFPOE-VIFPVBQESA-N 1 1 172.272 0.005 40 0 ACABMO CCN(CCO)[C@H]1CC[N@@H+](C)C1 79405919 167189705 /nfs/dbraw/zinc/18/97/05/167189705.db2.gz SYHNFJKDIUFPOE-VIFPVBQESA-N 1 1 172.272 0.005 40 0 ACABMO CC[N@@H+](CCO)[C@@H]1CCCN(C)C1 79405943 167190243 /nfs/dbraw/zinc/19/02/43/167190243.db2.gz QQKSWQCZRSZDFT-SNVBAGLBSA-N 1 1 186.299 0.395 40 0 ACABMO CCN(CCO)[C@@H]1CCC[N@H+](C)C1 79405943 167190246 /nfs/dbraw/zinc/19/02/46/167190246.db2.gz QQKSWQCZRSZDFT-SNVBAGLBSA-N 1 1 186.299 0.395 40 0 ACABMO CCN(CCO)[C@@H]1CCC[N@@H+](C)C1 79405943 167190249 /nfs/dbraw/zinc/19/02/49/167190249.db2.gz QQKSWQCZRSZDFT-SNVBAGLBSA-N 1 1 186.299 0.395 40 0 ACABMO CC[N@@H+](CCO)[C@@H]1CCN(C)C1 79405915 167190438 /nfs/dbraw/zinc/19/04/38/167190438.db2.gz SYHNFJKDIUFPOE-SECBINFHSA-N 1 1 172.272 0.005 40 0 ACABMO CCN(CCO)[C@@H]1CC[N@H+](C)C1 79405915 167190441 /nfs/dbraw/zinc/19/04/41/167190441.db2.gz SYHNFJKDIUFPOE-SECBINFHSA-N 1 1 172.272 0.005 40 0 ACABMO CCN(CCO)[C@@H]1CC[N@@H+](C)C1 79405915 167190443 /nfs/dbraw/zinc/19/04/43/167190443.db2.gz SYHNFJKDIUFPOE-SECBINFHSA-N 1 1 172.272 0.005 40 0 ACABMO CCN1C(=O)[C@@H]([NH3+])[C@@H]1c1ccccc1 96525951 167198425 /nfs/dbraw/zinc/19/84/25/167198425.db2.gz YNFWUKQBXULJOO-UWVGGRQHSA-N 1 1 190.246 0.917 40 0 ACABMO CC[N@H+]1CCC(O)=C(C(C)=O)C1 100129061 167198706 /nfs/dbraw/zinc/19/87/06/167198706.db2.gz NNWVGKKNEJJYLT-QMMMGPOBSA-N 1 1 169.224 0.486 40 0 ACABMO CCN1C(=O)[C@H]([NH3+])[C@H]1c1ccccc1 96525953 167199021 /nfs/dbraw/zinc/19/90/21/167199021.db2.gz YNFWUKQBXULJOO-NXEZZACHSA-N 1 1 190.246 0.917 40 0 ACABMO CCN1C(=O)[C@H]([NH3+])[C@@H]1c1ccccc1 96525956 167199488 /nfs/dbraw/zinc/19/94/88/167199488.db2.gz YNFWUKQBXULJOO-ZJUUUORDSA-N 1 1 190.246 0.917 40 0 ACABMO CCN1C(=O)[C@@H]([NH3+])[C@H]1c1ccccc1 96525948 167199574 /nfs/dbraw/zinc/19/95/74/167199574.db2.gz YNFWUKQBXULJOO-VHSXEESVSA-N 1 1 190.246 0.917 40 0 ACABMO CC[NH+]1CC1 1727054 167199814 /nfs/dbraw/zinc/19/98/14/167199814.db2.gz UJGVUACWGCQEAO-UHFFFAOYSA-N 1 1 71.123 0.322 40 0 ACABMO CC[N@H+]1CCC(O)=C(C(C)=O)C1 100129064 167199842 /nfs/dbraw/zinc/19/98/42/167199842.db2.gz NNWVGKKNEJJYLT-MRVPVSSYSA-N 1 1 169.224 0.486 40 0 ACABMO CC[N@@H+]1CCC(O)=C(C(=O)OC)C1 20129936 167202730 /nfs/dbraw/zinc/20/27/30/167202730.db2.gz MLKQCGRZYCIOOE-UHFFFAOYSA-N 1 1 185.223 0.697 40 0 ACABMO CC[N@H+]1CCC(O)=C(C(=O)OC)C1 20129936 167202734 /nfs/dbraw/zinc/20/27/34/167202734.db2.gz MLKQCGRZYCIOOE-UHFFFAOYSA-N 1 1 185.223 0.697 40 0 ACABMO CC[N@H+]1CCC2=C(CCC(=O)N2)C1 82728967 167202951 /nfs/dbraw/zinc/20/29/51/167202951.db2.gz CSWCFAKNPVSQMY-UHFFFAOYSA-N 1 1 180.251 0.876 40 0 ACABMO CC[N@H+]1CCC[C@@H]1C(=O)NC 6666995 167205263 /nfs/dbraw/zinc/20/52/63/167205263.db2.gz QNDRLFKYRMOWNS-SSDOTTSWSA-N 1 1 156.229 0.217 40 0 ACABMO CC[N@H+]1CCC[C@@H](n2cc(N)nn2)C1 95097700 167205660 /nfs/dbraw/zinc/20/56/60/167205660.db2.gz ORKOWPGIWGXTPL-MRVPVSSYSA-N 1 1 195.270 0.517 40 0 ACABMO CC[NH+]1CCN(C(=O)C2CC2)CC1 22251131 167208543 /nfs/dbraw/zinc/20/85/43/167208543.db2.gz IHZRTGDQLTTXRD-UHFFFAOYSA-N 1 1 182.267 0.561 40 0 ACABMO CC[N@H+]1CCC[C@H]1C(=O)NC 6666996 167208547 /nfs/dbraw/zinc/20/85/47/167208547.db2.gz QNDRLFKYRMOWNS-ZETCQYMHSA-N 1 1 156.229 0.217 40 0 ACABMO CCN1CCN(C[C@H]([NH3+])C(C)C)CC1 20073830 167210989 /nfs/dbraw/zinc/21/09/89/167210989.db2.gz IEUNTQCZVWJEDP-NSHDSACASA-N 1 1 199.342 0.607 40 0 ACABMO CC[NH+]1CCN(C[C@@H](C)O)CC1 32006668 167211074 /nfs/dbraw/zinc/21/10/74/167211074.db2.gz YRWJBPFILVNPSN-SECBINFHSA-N 1 1 172.272 0.005 40 0 ACABMO CCN1CCN(C[C@@H]([NH3+])C(C)C)CC1 19852437 167211253 /nfs/dbraw/zinc/21/12/53/167211253.db2.gz IEUNTQCZVWJEDP-LLVKDONJSA-N 1 1 199.342 0.607 40 0 ACABMO CCN1CCN([C@@H]2CCC[NH2+]C2)CC1 37246761 167211900 /nfs/dbraw/zinc/21/19/00/167211900.db2.gz CSQNUFKQHGUIGA-LLVKDONJSA-N 1 1 197.326 0.376 40 0 ACABMO CC[NH+]1CCN(C[C@H](C)O)CC1 32006669 167212434 /nfs/dbraw/zinc/21/24/34/167212434.db2.gz YRWJBPFILVNPSN-VIFPVBQESA-N 1 1 172.272 0.005 40 0 ACABMO CC[NH+]1CCN(C(=S)NC)CC1 4546147 167212506 /nfs/dbraw/zinc/21/25/06/167212506.db2.gz WLLYKIKRCLUZGI-UHFFFAOYSA-N 1 1 187.312 0.128 40 0 ACABMO CC[N@H+]1CCN[C@H]2CCC[C@H]21 218850672 167213895 /nfs/dbraw/zinc/21/38/95/167213895.db2.gz AHBRUACCXHPJDX-DTWKUNHWSA-N 1 1 154.257 0.833 40 0 ACABMO CCN1CC[NH2+][C@H]2CCC[C@H]21 218850672 167213897 /nfs/dbraw/zinc/21/38/97/167213897.db2.gz AHBRUACCXHPJDX-DTWKUNHWSA-N 1 1 154.257 0.833 40 0 ACABMO CC[N@@H+]1CCN[C@H](C(C)C)C1 56894926 167213932 /nfs/dbraw/zinc/21/39/32/167213932.db2.gz LHSKFSDJLXTYLK-VIFPVBQESA-N 1 1 156.273 0.936 40 0 ACABMO CC[N@H+]1CCN[C@H](C(C)C)C1 56894926 167213934 /nfs/dbraw/zinc/21/39/34/167213934.db2.gz LHSKFSDJLXTYLK-VIFPVBQESA-N 1 1 156.273 0.936 40 0 ACABMO CC[N@@H+]1CCN[C@@H](C(C)C)C1 56894927 167214752 /nfs/dbraw/zinc/21/47/52/167214752.db2.gz LHSKFSDJLXTYLK-SECBINFHSA-N 1 1 156.273 0.936 40 0 ACABMO CC[N@H+]1CCN[C@@H](C(C)C)C1 56894927 167214753 /nfs/dbraw/zinc/21/47/53/167214753.db2.gz LHSKFSDJLXTYLK-SECBINFHSA-N 1 1 156.273 0.936 40 0 ACABMO CC[N@H+]1CCN[C@@H]2CCC[C@H]21 218850591 167214837 /nfs/dbraw/zinc/21/48/37/167214837.db2.gz AHBRUACCXHPJDX-RKDXNWHRSA-N 1 1 154.257 0.833 40 0 ACABMO CCN1CC[NH2+][C@@H]2CCC[C@H]21 218850591 167214838 /nfs/dbraw/zinc/21/48/38/167214838.db2.gz AHBRUACCXHPJDX-RKDXNWHRSA-N 1 1 154.257 0.833 40 0 ACABMO CC[N@@H+]1CCNC(C)(C)C1 41166986 167215568 /nfs/dbraw/zinc/21/55/68/167215568.db2.gz OWJOGIXFAWCTHJ-UHFFFAOYSA-N 1 1 142.246 0.690 40 0 in-vitro ACABMO CC[N@H+]1CCNC(C)(C)C1 41166986 167215571 /nfs/dbraw/zinc/21/55/71/167215571.db2.gz OWJOGIXFAWCTHJ-UHFFFAOYSA-N 1 1 142.246 0.690 40 0 in-vitro ACABMO CCN1CCN([C@H]2CCC[NH2+]C2)CC1 37246763 167215665 /nfs/dbraw/zinc/21/56/65/167215665.db2.gz CSQNUFKQHGUIGA-NSHDSACASA-N 1 1 197.326 0.376 40 0 ACABMO CC[N@H+]1CC[C@@]2(CNCCO2)C1 96526547 167217324 /nfs/dbraw/zinc/21/73/24/167217324.db2.gz MWIDZGGKEOHJCI-SECBINFHSA-N 1 1 170.256 0.071 40 0 ACABMO CC[N@@H+]1CCc2ncnc(N)c2C1 72221042 167221829 /nfs/dbraw/zinc/22/18/29/167221829.db2.gz HXYHWZQDIYOBJP-UHFFFAOYSA-N 1 1 178.239 0.437 40 0 ACABMO CC[N@H+]1CCc2ncnc(N)c2C1 72221042 167221831 /nfs/dbraw/zinc/22/18/31/167221831.db2.gz HXYHWZQDIYOBJP-UHFFFAOYSA-N 1 1 178.239 0.437 40 0 ACABMO CC[N@H+]1CCc2nc(N)ncc2C1 49474153 167222443 /nfs/dbraw/zinc/22/24/43/167222443.db2.gz WAGRITASKNDFAI-UHFFFAOYSA-N 1 1 178.239 0.437 40 0 ACABMO CC[N@H+]1CCc2[nH]c(=NN)ncc2C1 49474158 167222750 /nfs/dbraw/zinc/22/27/50/167222750.db2.gz SXBHLWCVVHJOSX-UHFFFAOYSA-N 1 1 193.254 0.140 40 0 ACABMO CC[N@@H+]1CCc2nc(NN)ncc2C1 49474158 167222754 /nfs/dbraw/zinc/22/27/54/167222754.db2.gz SXBHLWCVVHJOSX-UHFFFAOYSA-N 1 1 193.254 0.140 40 0 ACABMO CC[N@H+]1CCc2nc(NN)ncc2C1 49474158 167222756 /nfs/dbraw/zinc/22/27/56/167222756.db2.gz SXBHLWCVVHJOSX-UHFFFAOYSA-N 1 1 193.254 0.140 40 0 ACABMO CC[N@H+]1CC[C@]2(CNCCO2)C1 96526545 167223533 /nfs/dbraw/zinc/22/35/33/167223533.db2.gz MWIDZGGKEOHJCI-VIFPVBQESA-N 1 1 170.256 0.071 40 0 ACABMO CC[N@H+]1CC[C@H]2OCO[C@@H]2C1 1719345 167223718 /nfs/dbraw/zinc/22/37/18/167223718.db2.gz YCVFQZIUQQPVAN-HTQZYQBOSA-N 1 1 157.213 0.454 40 0 ACABMO CC[N@H+]1CCc2nc(N)nc(C)c2C1 49474125 167224542 /nfs/dbraw/zinc/22/45/42/167224542.db2.gz OGZQEJZSGQHNMG-UHFFFAOYSA-N 1 1 192.266 0.745 40 0 ACABMO CC[N@H+]1CCc2[nH]c(=O)ccc2C1 96510612 167224674 /nfs/dbraw/zinc/22/46/74/167224674.db2.gz ZXOKVMGXRMHCOU-UHFFFAOYSA-N 1 1 178.235 0.753 40 0 ACABMO CCN1C[C@@H]2C[NH2+][C@@H](C)[C@@H](C2)C1 95093770 167226052 /nfs/dbraw/zinc/22/60/52/167226052.db2.gz NPNBXJNYUMJHCF-GUBZILKMSA-N 1 1 168.284 0.936 40 0 ACABMO CC[N@H+]1C[C@@H](O)C[C@@H]1C 148899264 167226108 /nfs/dbraw/zinc/22/61/08/167226108.db2.gz WZPBVXWTILVDKD-BQBZGAKWSA-N 1 1 129.203 0.461 40 0 ACABMO CCN1C[C@@H]2C[NH2+]C[C@@H](C2)[C@@H]1C 95093781 167227267 /nfs/dbraw/zinc/22/72/67/167227267.db2.gz SSJIOHNRDMEFLC-LPEHRKFASA-N 1 1 168.284 0.936 40 0 ACABMO CC[N@H+]1C[C@@H]2CC[C@H](C1)C2=O 32629107 167228112 /nfs/dbraw/zinc/22/81/12/167228112.db2.gz PIYLLTYRKCCGAE-OCAPTIKFSA-N 1 1 153.225 0.917 40 0 ACABMO CC[N@H+]1C[C@H](O)C[C@@H]1C 148899457 167228428 /nfs/dbraw/zinc/22/84/28/167228428.db2.gz WZPBVXWTILVDKD-NKWVEPMBSA-N 1 1 129.203 0.461 40 0 ACABMO CC[N@H+]1C[C@@H]2CC[C@H](C1)C2O 32629104 167229013 /nfs/dbraw/zinc/22/90/13/167229013.db2.gz PBLYVRJHLOJQKB-JVHMLUBASA-N 1 1 155.241 0.709 40 0 ACABMO CC[N@H+]1[C@H]2CC[C@@H]1CC(O)C2 336723 167230923 /nfs/dbraw/zinc/23/09/23/167230923.db2.gz CMXKEGDSJNYTGE-JVHMLUBASA-N 1 1 155.241 0.994 40 0 ACABMO CCNC(=O)N1C[C@@H]2CC[C@H](C1)[N@H+]2C 1560211 167243888 /nfs/dbraw/zinc/24/38/88/167243888.db2.gz JFGSOXQAXPONNA-DTORHVGOSA-N 1 1 197.282 0.494 40 0 ACABMO CCNC(=O)[C@@H]1CCC[N@@H+](C)C1 199905149 167249107 /nfs/dbraw/zinc/24/91/07/167249107.db2.gz NTFQBHKWVCPAQX-MRVPVSSYSA-N 1 1 170.256 0.464 40 0 ACABMO CCNC(=O)[C@H]1CCC[N@@H+](C)C1 199905177 167253057 /nfs/dbraw/zinc/25/30/57/167253057.db2.gz NTFQBHKWVCPAQX-QMMMGPOBSA-N 1 1 170.256 0.464 40 0 ACABMO CCNC(=S)N1CC[NH+](C)CC1 4546185 167254041 /nfs/dbraw/zinc/25/40/41/167254041.db2.gz IKFGASOKNGAZHX-UHFFFAOYSA-N 1 1 187.312 0.128 40 0 ACABMO CC[NH2+]CCNC(C)(C)C 39712270 167264709 /nfs/dbraw/zinc/26/47/09/167264709.db2.gz GREKOMBGZSSZQI-UHFFFAOYSA-N 1 1 144.262 0.984 40 0 ACABMO CC[NH2+]C[C@@H](N)CC 40409332 167269580 /nfs/dbraw/zinc/26/95/80/167269580.db2.gz LNSQCMZLXWAQBY-LURJTMIESA-N 1 1 116.208 0.333 40 0 ACABMO CC[NH2+]C[C@@H](N)CC(C)C 40409240 167270333 /nfs/dbraw/zinc/27/03/33/167270333.db2.gz STHNCRSNHHDYTL-QMMMGPOBSA-N 1 1 144.262 0.969 40 0 ACABMO CC[NH2+]C[C@H](N)CC 40409336 167270909 /nfs/dbraw/zinc/27/09/09/167270909.db2.gz LNSQCMZLXWAQBY-ZCFIWIBFSA-N 1 1 116.208 0.333 40 0 ACABMO CC[NH2+]C[C@H]1CCCN(C)C1 44534704 167271235 /nfs/dbraw/zinc/27/12/35/167271235.db2.gz CJYCRZBDCCADAM-SECBINFHSA-N 1 1 156.273 0.938 40 0 ACABMO CC[NH2+]C[C@@H]1CCCN(C)C1 44534702 167272269 /nfs/dbraw/zinc/27/22/69/167272269.db2.gz CJYCRZBDCCADAM-VIFPVBQESA-N 1 1 156.273 0.938 40 0 ACABMO CC[NH2+]C[C@H](N)CC(C)C 40409236 167272638 /nfs/dbraw/zinc/27/26/38/167272638.db2.gz STHNCRSNHHDYTL-MRVPVSSYSA-N 1 1 144.262 0.969 40 0 ACABMO CC[NH2+][C@@H]1CCC[C@H]1N 164894586 167289338 /nfs/dbraw/zinc/28/93/38/167289338.db2.gz DNUCHOPBDSEFEO-RNFRBKRXSA-N 1 1 128.219 0.476 40 0 ACABMO CC[NH2+][C@@H]1CCC[C@@H]1N 164894344 167290531 /nfs/dbraw/zinc/29/05/31/167290531.db2.gz DNUCHOPBDSEFEO-NKWVEPMBSA-N 1 1 128.219 0.476 40 0 ACABMO CC[NH2+][C@@H]1CCCC[C@H]1N 104557300 167290542 /nfs/dbraw/zinc/29/05/42/167290542.db2.gz QPURWOMXQWVYKL-HTQZYQBOSA-N 1 1 142.246 0.866 40 0 ACABMO CC[NH2+][C@@H]1CCCC[C@@H]1N 164893069 167290955 /nfs/dbraw/zinc/29/09/55/167290955.db2.gz QPURWOMXQWVYKL-JGVFFNPUSA-N 1 1 142.246 0.866 40 0 ACABMO CC[NH2+][C@H]1CCCC[C@H]1N 164893319 167300643 /nfs/dbraw/zinc/30/06/43/167300643.db2.gz QPURWOMXQWVYKL-SFYZADRCSA-N 1 1 142.246 0.866 40 0 ACABMO CC[NH2+][C@H]1CCC[C@@H]1N 164894472 167301765 /nfs/dbraw/zinc/30/17/65/167301765.db2.gz DNUCHOPBDSEFEO-BQBZGAKWSA-N 1 1 128.219 0.476 40 0 ACABMO CC[NH2+][C@H]1CCC[C@H]1N 164894706 167302065 /nfs/dbraw/zinc/30/20/65/167302065.db2.gz DNUCHOPBDSEFEO-RQJHMYQMSA-N 1 1 128.219 0.476 40 0 ACABMO CC[NH2+][C@H]1CCCC[C@@H]1N 164893192 167302257 /nfs/dbraw/zinc/30/22/57/167302257.db2.gz QPURWOMXQWVYKL-YUMQZZPRSA-N 1 1 142.246 0.866 40 0 ACABMO CC[N@H+]1CCC[C@H](n2cc(N)nn2)C1 95097699 167209431 /nfs/dbraw/zinc/20/94/31/167209431.db2.gz ORKOWPGIWGXTPL-QMMMGPOBSA-N 1 1 195.270 0.517 40 0 ACABMO CC[NH+]1CCN(C(=O)C(C)C)CC1 20356086 167209581 /nfs/dbraw/zinc/20/95/81/167209581.db2.gz ISKJMLDSTMHQTH-UHFFFAOYSA-N 1 1 184.283 0.807 40 0 ACABMO CCOC(=O)C[C@H]([NH3+])C(F)F 96529566 167336520 /nfs/dbraw/zinc/33/65/20/167336520.db2.gz ANIRNWHKJHODFG-BYPYZUCNSA-N 1 1 167.155 0.532 40 0 ACABMO CCOC(=O)C[C@@H]1CC[N@@H+](C)C1 82046760 167337216 /nfs/dbraw/zinc/33/72/16/167337216.db2.gz WIWJFRTXGZCEFE-QMMMGPOBSA-N 1 1 171.240 0.891 40 0 ACABMO CCOC(=O)C[C@H]1CC[N@@H+](C)C1 82046761 167337438 /nfs/dbraw/zinc/33/74/38/167337438.db2.gz WIWJFRTXGZCEFE-MRVPVSSYSA-N 1 1 171.240 0.891 40 0 ACABMO CCOC(=O)Cc1coc(C[NH3+])n1 218702666 167338625 /nfs/dbraw/zinc/33/86/25/167338625.db2.gz ZKOSWYHKQMSUAF-UHFFFAOYSA-N 1 1 184.195 0.239 40 0 ACABMO CCOC(=O)Cn1c[nH+]cc1C 13281797 167339569 /nfs/dbraw/zinc/33/95/69/167339569.db2.gz FGAQTRLMOBWWAJ-UHFFFAOYSA-N 1 1 168.196 0.755 40 0 ACABMO CCOC(=O)N1CC[NH+](C)CC1 23379482 167340971 /nfs/dbraw/zinc/34/09/71/167340971.db2.gz USYYUUDWGLOMDJ-UHFFFAOYSA-N 1 1 172.228 0.390 40 0 ACABMO CCOC(=O)N1C[C@@H]2CC[N@@H+](C)[C@@H]2C1 44154428 167341227 /nfs/dbraw/zinc/34/12/27/167341227.db2.gz CLJCFUFTHUZDSW-DTWKUNHWSA-N 1 1 198.266 0.779 40 0 ACABMO CCOC(=O)N1C[C@H]2CC[N@@H+](C)[C@H]2C1 42684361 167343178 /nfs/dbraw/zinc/34/31/78/167343178.db2.gz CLJCFUFTHUZDSW-BDAKNGLRSA-N 1 1 198.266 0.779 40 0 ACABMO CCOC(=O)[C@@H](CN)[C@@](C)([NH3+])CC 72210420 167349379 /nfs/dbraw/zinc/34/93/79/167349379.db2.gz HSXIOMZSZUIKPC-APPZFPTMSA-N 1 1 188.271 0.252 40 0 ACABMO CCOC(=O)[C@@H](CN)[C@](C)([NH3+])CC 72210421 167349601 /nfs/dbraw/zinc/34/96/01/167349601.db2.gz HSXIOMZSZUIKPC-VXNVDRBHSA-N 1 1 188.271 0.252 40 0 ACABMO CCOC(=O)[C@@H]1CCC[N@@H+]1C 4804088 167351418 /nfs/dbraw/zinc/35/14/18/167351418.db2.gz FBTUOHOLPTXSPX-ZETCQYMHSA-N 1 1 157.213 0.644 40 0 ACABMO CCOC(=O)[C@@H]1CCC[N@H+]1C 4804088 167351422 /nfs/dbraw/zinc/35/14/22/167351422.db2.gz FBTUOHOLPTXSPX-ZETCQYMHSA-N 1 1 157.213 0.644 40 0 ACABMO CCOC(=O)[C@H](CN)[C@@](C)([NH3+])CC 72210418 167359091 /nfs/dbraw/zinc/35/90/91/167359091.db2.gz HSXIOMZSZUIKPC-CBAPKCEASA-N 1 1 188.271 0.252 40 0 ACABMO CCOC(=O)[C@H](CN)[C@](C)([NH3+])CC 72210419 167359269 /nfs/dbraw/zinc/35/92/69/167359269.db2.gz HSXIOMZSZUIKPC-IONNQARKSA-N 1 1 188.271 0.252 40 0 ACABMO CCOC(=O)[C@H]([NH3+])C(C)(C)C 13351738 167360221 /nfs/dbraw/zinc/36/02/21/167360221.db2.gz DZYMZVGPERHWSO-LURJTMIESA-N 1 1 159.229 0.923 40 0 ACABMO CCOC(=O)[C@H]1CCC[N@@H+]1C 280745 167362302 /nfs/dbraw/zinc/36/23/02/167362302.db2.gz FBTUOHOLPTXSPX-SSDOTTSWSA-N 1 1 157.213 0.644 40 0 ACABMO CCOC(=O)[C@H]1CCC[N@H+]1C 280745 167362304 /nfs/dbraw/zinc/36/23/04/167362304.db2.gz FBTUOHOLPTXSPX-SSDOTTSWSA-N 1 1 157.213 0.644 40 0 ACABMO CCOC(=O)c1nc2c(o1)CC[NH2+]C2 238298259 167377980 /nfs/dbraw/zinc/37/79/80/167377980.db2.gz CBHSERFFJRMHBW-UHFFFAOYSA-N 1 1 196.206 0.497 40 0 ACABMO CCOCCC[NH2+][C@H]1CCC[C@H]1N 218872791 167385417 /nfs/dbraw/zinc/38/54/17/167385417.db2.gz POQYCEQAWZABRK-ZJUUUORDSA-N 1 1 186.299 0.882 40 0 ACABMO CCOCCC[NH2+][C@H]1CCC[C@@H]1N 218872672 167385581 /nfs/dbraw/zinc/38/55/81/167385581.db2.gz POQYCEQAWZABRK-UWVGGRQHSA-N 1 1 186.299 0.882 40 0 ACABMO CCOCCC[NH2+][C@@H]1CCC[C@H]1N 218872732 167385836 /nfs/dbraw/zinc/38/58/36/167385836.db2.gz POQYCEQAWZABRK-NXEZZACHSA-N 1 1 186.299 0.882 40 0 ACABMO CCOCCC[NH2+][C@@H]1CCC[C@@H]1N 218872617 167386712 /nfs/dbraw/zinc/38/67/12/167386712.db2.gz POQYCEQAWZABRK-VHSXEESVSA-N 1 1 186.299 0.882 40 0 ACABMO CCOCC[N@H+]1C[C@H](O)C[C@@H]1CC 217874389 167388241 /nfs/dbraw/zinc/38/82/41/167388241.db2.gz UXUVCNCRYXXUFM-VHSXEESVSA-N 1 1 187.283 0.868 40 0 ACABMO CCOCC[N@H+]1C[C@@H](O)C[C@@H]1CC 217874299 167388854 /nfs/dbraw/zinc/38/88/54/167388854.db2.gz UXUVCNCRYXXUFM-UWVGGRQHSA-N 1 1 187.283 0.868 40 0 ACABMO CCOCC[N@H+]1C[C@@H](O)C[C@H]1CC 242687858 167389350 /nfs/dbraw/zinc/38/93/50/167389350.db2.gz UXUVCNCRYXXUFM-ZJUUUORDSA-N 1 1 187.283 0.868 40 0 ACABMO CCOCC[N@H+]1C[C@H](O)C[C@H]1CC 242687856 167389494 /nfs/dbraw/zinc/38/94/94/167389494.db2.gz UXUVCNCRYXXUFM-NXEZZACHSA-N 1 1 187.283 0.868 40 0 ACABMO CCOCC[N@H+]1C[C@H](O)C[C@@H]1C 217872074 167389542 /nfs/dbraw/zinc/38/95/42/167389542.db2.gz DAFHFLFCRGMSHN-DTWKUNHWSA-N 1 1 173.256 0.478 40 0 ACABMO CCOCC[N@H+]1C[C@@H](O)C[C@@H]1C 217872011 167389872 /nfs/dbraw/zinc/38/98/72/167389872.db2.gz DAFHFLFCRGMSHN-IUCAKERBSA-N 1 1 173.256 0.478 40 0 ACABMO CCOCC[N@H+]1C[C@H](O)C[C@H]1C 242463410 167389885 /nfs/dbraw/zinc/38/98/85/167389885.db2.gz DAFHFLFCRGMSHN-RKDXNWHRSA-N 1 1 173.256 0.478 40 0 ACABMO CCOCC[N@H+]1C[C@@H](O)C[C@H]1C 242463408 167390273 /nfs/dbraw/zinc/39/02/73/167390273.db2.gz DAFHFLFCRGMSHN-BDAKNGLRSA-N 1 1 173.256 0.478 40 0 ACABMO CCOC[C@@H]1C[NH2+]Cc2nnn(C)c21 306138029 167396385 /nfs/dbraw/zinc/39/63/85/167396385.db2.gz RNCCWXMJFVOJEL-ZETCQYMHSA-N 1 1 196.254 0.038 40 0 ACABMO CC[C@@H](C)[C@@H]1COC(N)=[NH+]1 83964453 167489743 /nfs/dbraw/zinc/48/97/43/167489743.db2.gz VCTXFDDKPQYWRY-RITPCOANSA-N 1 1 142.202 0.746 40 0 ACABMO CC[C@@H](N)C[NH2+]CC(C)C 40408675 167522621 /nfs/dbraw/zinc/52/26/21/167522621.db2.gz VKEIEVAUMUIJJA-MRVPVSSYSA-N 1 1 144.262 0.969 40 0 ACABMO CC[C@@H]1C[C@@H](O)C[N@H+]1CCOC 217874496 167565019 /nfs/dbraw/zinc/56/50/19/167565019.db2.gz OVNTVNYSCJHULR-RKDXNWHRSA-N 1 1 173.256 0.478 40 0 ACABMO CC[C@]1(C)C[NH2+]C[C@H](C)N1 96125870 167710040 /nfs/dbraw/zinc/71/00/40/167710040.db2.gz QWYAKSBEBDNWID-JGVFFNPUSA-N 1 1 142.246 0.736 40 0 ACABMO C[NH+](C)CC(=O)Nc1nccs1 14152889 167832103 /nfs/dbraw/zinc/83/21/03/167832103.db2.gz GQOFDBYYFWTNOV-UHFFFAOYSA-N 1 1 185.252 0.643 40 0 ACABMO C[NH+]1CCN(C(=O)C(C)(C)C)CC1 19596457 167913432 /nfs/dbraw/zinc/91/34/32/167913432.db2.gz UAJLNIPWJQINPL-UHFFFAOYSA-N 1 1 184.283 0.807 40 0 ACABMO C[N@H+]1C[C@H]2[C@@H]3CC[C@@H](O3)[C@H]2C1 3096644 167943693 /nfs/dbraw/zinc/94/36/93/167943693.db2.gz STWMHVVDPXYBBX-OJOKCITNSA-N 1 1 153.225 0.725 40 0 ACABMO C[N@H+]1[C@H]2CCC[C@@H]1[C@H](O)C2 39078863 167946702 /nfs/dbraw/zinc/94/67/02/167946702.db2.gz PZPVPVJLCPBGRW-XLPZGREQSA-N 1 1 141.214 0.604 40 0 ACABMO CNC(=O)[C@@H]1CCC[N@@H+](C)C1 39140738 167969734 /nfs/dbraw/zinc/96/97/34/167969734.db2.gz RSKNMFIKJMDLHO-SSDOTTSWSA-N 1 1 156.229 0.074 40 0 ACABMO CNC(=O)[C@H]([NH3+])c1ccc(C)s1 72417705 167972664 /nfs/dbraw/zinc/97/26/64/167972664.db2.gz YPLHJXXHHLCHNN-SSDOTTSWSA-N 1 1 184.264 0.802 40 0 ACABMO C[NH2+]CCCNCc1cccn1C 8377274 167994262 /nfs/dbraw/zinc/99/42/62/167994262.db2.gz OZMROPILEHTBTC-UHFFFAOYSA-N 1 1 181.283 0.724 40 0 ACABMO C[NH2+]C[C@@H](O)CN1CCCCC1 19685146 168005763 /nfs/dbraw/zinc/00/57/63/168005763.db2.gz OJNOZELSVWQJPZ-SECBINFHSA-N 1 1 172.272 0.053 40 0 ACABMO C[NH2+]C[C@@H]1C[C@H]1CN1CCOCC1 96509383 168008847 /nfs/dbraw/zinc/00/88/47/168008847.db2.gz ZISGBLSYKULQTD-UWVGGRQHSA-N 1 1 184.283 0.174 40 0 ACABMO C[NH2+]C[C@@H]1C[C@@H]1CN1CCOCC1 96509381 168008980 /nfs/dbraw/zinc/00/89/80/168008980.db2.gz ZISGBLSYKULQTD-VHSXEESVSA-N 1 1 184.283 0.174 40 0 ACABMO C[NH2+]C[C@H](O)CN1CCCCC1 19685147 168011662 /nfs/dbraw/zinc/01/16/62/168011662.db2.gz OJNOZELSVWQJPZ-VIFPVBQESA-N 1 1 172.272 0.053 40 0 ACABMO C[NH2+]C[C@H]1C[C@H]1CN1CCOCC1 96509384 168013781 /nfs/dbraw/zinc/01/37/81/168013781.db2.gz ZISGBLSYKULQTD-ZJUUUORDSA-N 1 1 184.283 0.174 40 0 ACABMO C[NH2+]C[C@H]1C[C@@H]1CN1CCOCC1 96509382 168013890 /nfs/dbraw/zinc/01/38/90/168013890.db2.gz ZISGBLSYKULQTD-NXEZZACHSA-N 1 1 184.283 0.174 40 0 ACABMO C[NH2+]Cc1nccc(Cl)n1 265540746 168022216 /nfs/dbraw/zinc/02/22/16/168022216.db2.gz RRQRRQLALGRENA-UHFFFAOYSA-N 1 1 157.604 0.849 40 0 ACABMO C[NH2+]Cc1noc(-c2cccn2C)n1 96511464 168026880 /nfs/dbraw/zinc/02/68/80/168026880.db2.gz BMZZBXGDMXPYFZ-UHFFFAOYSA-N 1 1 192.222 0.795 40 0 ACABMO C[NH2+][C@@H](C(N)=O)c1ccccc1F 95619283 168030935 /nfs/dbraw/zinc/03/09/35/168030935.db2.gz MAWHFOKZGZQPDY-MRVPVSSYSA-N 1 1 182.198 0.572 40 0 ACABMO C[NH2+][C@@H](C(N)=O)c1ccccc1OC 37869920 168031438 /nfs/dbraw/zinc/03/14/38/168031438.db2.gz GTGSSEBAEWJWBA-SECBINFHSA-N 1 1 194.234 0.441 40 0 ACABMO C[NH2+][C@@H](CN)c1ccc(OC)cc1 50269788 168035953 /nfs/dbraw/zinc/03/59/53/168035953.db2.gz QMHQCTSXFICLFV-JTQLQIEISA-N 1 1 180.251 0.914 40 0 ACABMO C[NH2+][C@@H](CN)c1ccccc1OC 50269802 168036600 /nfs/dbraw/zinc/03/66/00/168036600.db2.gz IXIUVARGGRQZPJ-VIFPVBQESA-N 1 1 180.251 0.914 40 0 ACABMO CN[C@@H](c1ccccc1)[C@H](C[NH3+])CO 72210318 168038751 /nfs/dbraw/zinc/03/87/51/168038751.db2.gz IHYRDKCOYPTZIN-MNOVXSKESA-N 1 1 194.278 0.514 40 0 ACABMO CN[C@@H](c1ccccc1)[C@@H](C[NH3+])CO 72210316 168039216 /nfs/dbraw/zinc/03/92/16/168039216.db2.gz IHYRDKCOYPTZIN-QWRGUYRKSA-N 1 1 194.278 0.514 40 0 ACABMO C[NH2+][C@@H]1CCC[C@H]1N 104594569 168041114 /nfs/dbraw/zinc/04/11/14/168041114.db2.gz NVCOVOPUIYCNSW-PHDIDXHHSA-N 1 1 114.192 0.086 40 0 ACABMO C[NH2+][C@@H]1CCC[C@@H]1N 104594562 168041453 /nfs/dbraw/zinc/04/14/53/168041453.db2.gz NVCOVOPUIYCNSW-NTSWFWBYSA-N 1 1 114.192 0.086 40 0 ACABMO CN[C@@H]1C[NH2+]CC[C@@H]1C 95627685 168043780 /nfs/dbraw/zinc/04/37/80/168043780.db2.gz MGQFIZCZIYDUSZ-NKWVEPMBSA-N 1 1 128.219 0.204 40 0 ACABMO C[NH2+][C@@H]1NC(=O)c2ccccc21 39598860 168044240 /nfs/dbraw/zinc/04/42/40/168044240.db2.gz LINQDYDKFAVPNA-MRVPVSSYSA-N 1 1 162.192 0.648 40 0 ACABMO C[NH2+][C@H](C(N)=O)c1ccccc1OC 37869919 168049168 /nfs/dbraw/zinc/04/91/68/168049168.db2.gz GTGSSEBAEWJWBA-VIFPVBQESA-N 1 1 194.234 0.441 40 0 ACABMO C[NH2+][C@H](C(N)=O)c1ccccc1F 95619282 168049318 /nfs/dbraw/zinc/04/93/18/168049318.db2.gz MAWHFOKZGZQPDY-QMMMGPOBSA-N 1 1 182.198 0.572 40 0 ACABMO C[NH2+][C@H](CN)c1ccccc1OC 50269803 168053417 /nfs/dbraw/zinc/05/34/17/168053417.db2.gz IXIUVARGGRQZPJ-SECBINFHSA-N 1 1 180.251 0.914 40 0 ACABMO CN[C@H](c1ccccc1)[C@@H](C[NH3+])CO 72210317 168055532 /nfs/dbraw/zinc/05/55/32/168055532.db2.gz IHYRDKCOYPTZIN-WDEREUQCSA-N 1 1 194.278 0.514 40 0 ACABMO CN[C@H](c1ccccc1)[C@H](C[NH3+])CO 72210319 168056003 /nfs/dbraw/zinc/05/60/03/168056003.db2.gz IHYRDKCOYPTZIN-GHMZBOCLSA-N 1 1 194.278 0.514 40 0 ACABMO C[NH2+][C@H]1CCC[C@@H]1N 104594567 168056936 /nfs/dbraw/zinc/05/69/36/168056936.db2.gz NVCOVOPUIYCNSW-WDSKDSINSA-N 1 1 114.192 0.086 40 0 ACABMO C[NH2+][C@H]1CCC[C@H]1N 104594573 168057108 /nfs/dbraw/zinc/05/71/08/168057108.db2.gz NVCOVOPUIYCNSW-RITPCOANSA-N 1 1 114.192 0.086 40 0 ACABMO CN[C@H]1C[NH2+]CC[C@H]1C 95627684 168059474 /nfs/dbraw/zinc/05/94/74/168059474.db2.gz MGQFIZCZIYDUSZ-RQJHMYQMSA-N 1 1 128.219 0.204 40 0 ACABMO C[NH2+][C@H]1NC(=O)c2ccccc21 39598858 168059482 /nfs/dbraw/zinc/05/94/82/168059482.db2.gz LINQDYDKFAVPNA-QMMMGPOBSA-N 1 1 162.192 0.648 40 0 ACABMO CNc1cc(C)c(CO)c[nH+]1 72223049 168062309 /nfs/dbraw/zinc/06/23/09/168062309.db2.gz UMAXOHWKJUGTBG-UHFFFAOYSA-N 1 1 152.197 0.924 40 0 ACABMO CNc1cccc(CCO)[nH+]1 21987253 168066616 /nfs/dbraw/zinc/06/66/16/168066616.db2.gz AOCBETTUAOFOEN-UHFFFAOYSA-N 1 1 152.197 0.658 40 0 ACABMO CNc1nc(C)cc(NCC[NH3+])n1 8731113 168070304 /nfs/dbraw/zinc/07/03/04/168070304.db2.gz OHCAZMSIKRUMNK-UHFFFAOYSA-N 1 1 181.243 0.197 40 0 ACABMO CNc1[nH+]c(C)cc(C)c1C(N)=O 2525568 168070612 /nfs/dbraw/zinc/07/06/12/168070612.db2.gz ZNULAOHEBDLQBH-UHFFFAOYSA-N 1 1 179.223 0.839 40 0 ACABMO CNc1nc(C)cc(NCCC[NH3+])n1 8731114 168071220 /nfs/dbraw/zinc/07/12/20/168071220.db2.gz WXMSSIBKIRVEEO-UHFFFAOYSA-N 1 1 195.270 0.587 40 0 ACABMO CNc1[nH+]cc(CCO)cc1C 72222032 168072298 /nfs/dbraw/zinc/07/22/98/168072298.db2.gz PTFOQJGBRKJCLP-UHFFFAOYSA-N 1 1 166.224 0.967 40 0 ACABMO CNc1nc(NC)[nH+]c(N(C)C)n1 1708611 168072588 /nfs/dbraw/zinc/07/25/88/168072588.db2.gz SXPIROLPYODZEU-UHFFFAOYSA-N 1 1 182.231 0.021 40 0 ACABMO COC(=O)C(C)(C)[NH+](C)C 95619265 168079836 /nfs/dbraw/zinc/07/98/36/168079836.db2.gz LYRCQLASMUAFIC-UHFFFAOYSA-N 1 1 145.202 0.500 40 0 ACABMO COC(=O)C(C)(C)[NH2+]CC1CC1 37085640 168080746 /nfs/dbraw/zinc/08/07/46/168080746.db2.gz CDUPUDFQBRUPQA-UHFFFAOYSA-N 1 1 171.240 0.938 40 0 ACABMO COC(=O)CC[N@H+]1CCC[C@H]1CO 42433067 168086800 /nfs/dbraw/zinc/08/68/00/168086800.db2.gz YXASICFQNIHUPQ-QMMMGPOBSA-N 1 1 187.239 0.006 40 0 ACABMO COC(=O)C[N@H+]1CCC[C@H](C)C1 14193749 168090443 /nfs/dbraw/zinc/09/04/43/168090443.db2.gz XUCOFVLYKILFMG-QMMMGPOBSA-N 1 1 171.240 0.891 40 0 ACABMO COC(=O)C[NH+]1CCCCC1 14193518 168090631 /nfs/dbraw/zinc/09/06/31/168090631.db2.gz REGWVSTWPUXKJS-UHFFFAOYSA-N 1 1 157.213 0.645 40 0 ACABMO COC(=O)C[N@H+]1CCC[C@@H](C)C1 14193748 168091776 /nfs/dbraw/zinc/09/17/76/168091776.db2.gz XUCOFVLYKILFMG-MRVPVSSYSA-N 1 1 171.240 0.891 40 0 ACABMO COC(=O)C[C@@H]([NH3+])c1ccco1 26515742 168094282 /nfs/dbraw/zinc/09/42/82/168094282.db2.gz BUQRVIRMBKZVQH-ZCFIWIBFSA-N 1 1 169.180 0.843 40 0 ACABMO COC(=O)C[C@H]([NH3+])c1ccco1 26515744 168096504 /nfs/dbraw/zinc/09/65/04/168096504.db2.gz BUQRVIRMBKZVQH-LURJTMIESA-N 1 1 169.180 0.843 40 0 ACABMO COC(=O)N1C[C@@H]2C[C@H]3CC[N@H+]3[C@H]2C1 257197832 168100235 /nfs/dbraw/zinc/10/02/35/168100235.db2.gz KHHHFVVBIGALHF-YIZRAAEISA-N 1 1 196.250 0.531 40 0 ACABMO COC(=O)N1C[C@@H]2C[C@H]3CC[N@H+]3[C@@H]2C1 257197830 168100405 /nfs/dbraw/zinc/10/04/05/168100405.db2.gz KHHHFVVBIGALHF-DJLDLDEBSA-N 1 1 196.250 0.531 40 0 ACABMO COC(=O)N1C[C@@H]2C[C@@H]3CC[N@H+]3[C@@H]2C1 257197831 168101000 /nfs/dbraw/zinc/10/10/00/168101000.db2.gz KHHHFVVBIGALHF-XHNCKOQMSA-N 1 1 196.250 0.531 40 0 ACABMO COC(=O)N1C[C@@H]2C[C@@H]3CC[N@H+]3[C@H]2C1 257197829 168101218 /nfs/dbraw/zinc/10/12/18/168101218.db2.gz KHHHFVVBIGALHF-CIUDSAMLSA-N 1 1 196.250 0.531 40 0 ACABMO COC(=O)[C@@H](C)[NH+](C)C 22122916 168105817 /nfs/dbraw/zinc/10/58/17/168105817.db2.gz YQALCVILRBWLNX-RXMQYKEDSA-N 1 1 131.175 0.110 40 0 ACABMO COC(=O)[C@@H]([NH3+])Cc1cccnc1 35529685 168106711 /nfs/dbraw/zinc/10/67/11/168106711.db2.gz JQPVBKDLAQDFFY-QMMMGPOBSA-N 1 1 180.207 0.124 40 0 ACABMO COC(=O)[C@@H]([NH3+])Cn1nc(C)cc1C 45433530 168106764 /nfs/dbraw/zinc/10/67/64/168106764.db2.gz JAMBHJDNRBBRNU-QMMMGPOBSA-N 1 1 197.238 0.000 40 0 ACABMO COC(=O)[C@@H]([NH3+])CCOC(C)C 62544425 168107162 /nfs/dbraw/zinc/10/71/62/168107162.db2.gz WGUUMOLIOYHOJK-ZETCQYMHSA-N 1 1 175.228 0.302 40 0 ACABMO COC(=O)[C@@H]([NH3+])C12CC(F)(C1)C2 258833822 168107857 /nfs/dbraw/zinc/10/78/57/168107857.db2.gz LZLLNTPWKQSELP-LDXLETFUSA-N 1 1 173.187 0.379 40 0 ACABMO COC(=O)[C@@H]([NH3+])CSCSC 31947826 168108310 /nfs/dbraw/zinc/10/83/10/168108310.db2.gz STLCDFOOYSQECA-YFKPBYRVSA-N 1 1 195.309 0.540 40 0 ACABMO COC(=O)[C@@H]1CC2(CC2)C[NH2+]1 97463437 168109769 /nfs/dbraw/zinc/10/97/69/168109769.db2.gz FOLZIMOUVNPNOZ-LURJTMIESA-N 1 1 155.197 0.302 40 0 ACABMO COC(=O)[C@@H]1C(=O)C[C@@H]2CC[C@H]1[N@@H+]2C 26894810 168109829 /nfs/dbraw/zinc/10/98/29/168109829.db2.gz WXEMSGQRTGSYOG-OOZYFLPDSA-N 1 1 197.234 0.211 40 0 ACABMO COC(=O)[C@@H]1C[N@H+]2CCC[C@H]2CO1 238850470 168111177 /nfs/dbraw/zinc/11/11/77/168111177.db2.gz BTQWSGIBAROLHY-YUMQZZPRSA-N 1 1 185.223 0.023 40 0 ACABMO COC(=O)[C@@H]1C[C@@H]1c1cnc[nH]1 225756080 168111680 /nfs/dbraw/zinc/11/16/80/168111680.db2.gz WCDZMUGDPXWHCG-NTSWFWBYSA-N 1 1 166.180 0.686 40 0 ACABMO COC(=O)[C@@H]1[NH2+]C[C@@H]2[C@H]1C2(C)C 95079897 168114022 /nfs/dbraw/zinc/11/40/22/168114022.db2.gz KCIDWDVSBWPHLH-FSDSQADBSA-N 1 1 169.224 0.403 40 0 ACABMO COC(=O)[C@@]1([NH3+])C[C@@H]1C(F)(F)F 43642236 168115628 /nfs/dbraw/zinc/11/56/28/168115628.db2.gz YCXQXNNGBFIGHN-WVZVXSGGSA-N 1 1 183.129 0.439 40 0 ACABMO COC(=O)[C@@]1([NH3+])C[C@@H]1C(C)C 210182038 168115704 /nfs/dbraw/zinc/11/57/04/168115704.db2.gz WUSFTPRVCOZISP-HTRCEHHLSA-N 1 1 157.213 0.533 40 0 ACABMO COC(=O)[C@@]1([NH3+])CC1(C)C 84325751 168115904 /nfs/dbraw/zinc/11/59/04/168115904.db2.gz GQIMUGKTLQYUKA-ZETCQYMHSA-N 1 1 143.186 0.287 40 0 ACABMO COC(=O)[C@@]1([NH3+])CC12CCCC2 39058745 168115986 /nfs/dbraw/zinc/11/59/86/168115986.db2.gz JBDCSYPSAMOEKX-VIFPVBQESA-N 1 1 169.224 0.821 40 0 ACABMO COC(=O)[C@@]1([NH3+])CC12CCC2 39135466 168116133 /nfs/dbraw/zinc/11/61/33/168116133.db2.gz FVOGRNQYJSGESU-QMMMGPOBSA-N 1 1 155.197 0.431 40 0 ACABMO COC(=O)[C@H](C)[NH+](C)C 22122920 168116629 /nfs/dbraw/zinc/11/66/29/168116629.db2.gz YQALCVILRBWLNX-YFKPBYRVSA-N 1 1 131.175 0.110 40 0 ACABMO COC(=O)[C@H]([NH3+])CSCSC 31947828 168118629 /nfs/dbraw/zinc/11/86/29/168118629.db2.gz STLCDFOOYSQECA-RXMQYKEDSA-N 1 1 195.309 0.540 40 0 ACABMO COC(=O)[C@H]([NH3+])C12CC(F)(C1)C2 258833813 168118998 /nfs/dbraw/zinc/11/89/98/168118998.db2.gz LZLLNTPWKQSELP-JADALISFSA-N 1 1 173.187 0.379 40 0 ACABMO COC(=O)[C@H]([NH3+])CCOC(C)C 62544427 168119112 /nfs/dbraw/zinc/11/91/12/168119112.db2.gz WGUUMOLIOYHOJK-SSDOTTSWSA-N 1 1 175.228 0.302 40 0 ACABMO COC(=O)[C@H]([NH3+])Cn1nc(C)cc1C 45433533 168119408 /nfs/dbraw/zinc/11/94/08/168119408.db2.gz JAMBHJDNRBBRNU-MRVPVSSYSA-N 1 1 197.238 0.000 40 0 ACABMO COC(=O)[C@H]1[NH2+]C[C@@H]2[C@H]1C2(C)C 95079898 168124128 /nfs/dbraw/zinc/12/41/28/168124128.db2.gz KCIDWDVSBWPHLH-QYNIQEEDSA-N 1 1 169.224 0.403 40 0 ACABMO COC(=O)[C@]1([NH3+])CC12CCC2 39135465 168125345 /nfs/dbraw/zinc/12/53/45/168125345.db2.gz FVOGRNQYJSGESU-MRVPVSSYSA-N 1 1 155.197 0.431 40 0 ACABMO COC(=O)[C@]1([NH3+])CC1(C)C 84325754 168125520 /nfs/dbraw/zinc/12/55/20/168125520.db2.gz GQIMUGKTLQYUKA-SSDOTTSWSA-N 1 1 143.186 0.287 40 0 ACABMO COC(=O)[C@]1([NH3+])C[C@@H]1C(C)C 39057949 168125643 /nfs/dbraw/zinc/12/56/43/168125643.db2.gz WUSFTPRVCOZISP-SVRRBLITSA-N 1 1 157.213 0.533 40 0 ACABMO COC(=O)[C@]1([NH3+])CC12CCCC2 39058744 168125831 /nfs/dbraw/zinc/12/58/31/168125831.db2.gz JBDCSYPSAMOEKX-SECBINFHSA-N 1 1 169.224 0.821 40 0 ACABMO COC(=O)c1cc(N)[nH+]c(N)c1 38350344 168128572 /nfs/dbraw/zinc/12/85/72/168128572.db2.gz ZTXQOPYHQAOGKZ-UHFFFAOYSA-N 1 1 167.168 0.033 40 0 ACABMO COCCC[N@@H+]1CCN[C@@H]2CCC[C@H]21 218839966 168153947 /nfs/dbraw/zinc/15/39/47/168153947.db2.gz FLGLOTBNDQGMIQ-GHMZBOCLSA-N 1 1 198.310 0.849 40 0 ACABMO COCCC[N@H+]1CCN[C@@H]2CCC[C@H]21 218839966 168153950 /nfs/dbraw/zinc/15/39/50/168153950.db2.gz FLGLOTBNDQGMIQ-GHMZBOCLSA-N 1 1 198.310 0.849 40 0 ACABMO COCCC[N@@H+]1CCN[C@H]2CCC[C@H]21 218840037 168154724 /nfs/dbraw/zinc/15/47/24/168154724.db2.gz FLGLOTBNDQGMIQ-WDEREUQCSA-N 1 1 198.310 0.849 40 0 ACABMO COCCC[N@H+]1CCN[C@H]2CCC[C@H]21 218840037 168154726 /nfs/dbraw/zinc/15/47/26/168154726.db2.gz FLGLOTBNDQGMIQ-WDEREUQCSA-N 1 1 198.310 0.849 40 0 ACABMO COCCC[NH2+][C@H]1CCCC[C@@H]1N 218852389 168156009 /nfs/dbraw/zinc/15/60/09/168156009.db2.gz LEXVOHRGLDYUBO-UWVGGRQHSA-N 1 1 186.299 0.882 40 0 ACABMO COCCC[NH2+][C@@H]1CCCC[C@@H]1N 218852308 168156331 /nfs/dbraw/zinc/15/63/31/168156331.db2.gz LEXVOHRGLDYUBO-VHSXEESVSA-N 1 1 186.299 0.882 40 0 ACABMO COCCC[NH2+][C@@H]1CCC[C@@H]1N 218869763 168156598 /nfs/dbraw/zinc/15/65/98/168156598.db2.gz IBTCWGDXMUHYTB-DTWKUNHWSA-N 1 1 172.272 0.492 40 0 ACABMO COCCC[NH2+][C@@H]1CCCC[C@H]1N 218852460 168156724 /nfs/dbraw/zinc/15/67/24/168156724.db2.gz LEXVOHRGLDYUBO-NXEZZACHSA-N 1 1 186.299 0.882 40 0 ACABMO COCCC[NH2+][C@H]1CCC[C@H]1N 218869944 168157068 /nfs/dbraw/zinc/15/70/68/168157068.db2.gz IBTCWGDXMUHYTB-BDAKNGLRSA-N 1 1 172.272 0.492 40 0 ACABMO COCCC[NH2+][C@@H]1CCC[C@H]1N 218869885 168157073 /nfs/dbraw/zinc/15/70/73/168157073.db2.gz IBTCWGDXMUHYTB-RKDXNWHRSA-N 1 1 172.272 0.492 40 0 ACABMO COCCC[NH2+][C@H]1CCC[C@@H]1N 218869819 168157154 /nfs/dbraw/zinc/15/71/54/168157154.db2.gz IBTCWGDXMUHYTB-IUCAKERBSA-N 1 1 172.272 0.492 40 0 ACABMO COCCC[NH2+][C@H]1CCCC[C@H]1N 218852541 168157168 /nfs/dbraw/zinc/15/71/68/168157168.db2.gz LEXVOHRGLDYUBO-ZJUUUORDSA-N 1 1 186.299 0.882 40 0 ACABMO COCC[N@H+]1C[C@@H](O)C[C@@H]1C(C)C 217883981 168162440 /nfs/dbraw/zinc/16/24/40/168162440.db2.gz DZMFLOVSARDZRN-VHSXEESVSA-N 1 1 187.283 0.724 40 0 ACABMO COCC[N@H+]1C[C@H](O)C[C@H]1C 252516425 168162475 /nfs/dbraw/zinc/16/24/75/168162475.db2.gz SKSGRCRZAICPBH-HTQZYQBOSA-N 1 1 159.229 0.088 40 0 ACABMO COCCN1C[C@@H]2C[NH2+]C[C@@H](C2)C1 19723325 168162534 /nfs/dbraw/zinc/16/25/34/168162534.db2.gz DUQFKKAXAPVNPV-AOOOYVTPSA-N 1 1 184.283 0.174 40 0 ACABMO COCC[N@@H+]1CCNCC1(C)C 62566718 168162640 /nfs/dbraw/zinc/16/26/40/168162640.db2.gz FRRWUWUUYVIWTH-UHFFFAOYSA-N 1 1 172.272 0.317 40 0 ACABMO COCC[N@H+]1CCNCC1(C)C 62566718 168162642 /nfs/dbraw/zinc/16/26/42/168162642.db2.gz FRRWUWUUYVIWTH-UHFFFAOYSA-N 1 1 172.272 0.317 40 0 ACABMO COCC[N@H+]1C[C@H](O)C[C@@H]1C(C)C 217884029 168163048 /nfs/dbraw/zinc/16/30/48/168163048.db2.gz DZMFLOVSARDZRN-NXEZZACHSA-N 1 1 187.283 0.724 40 0 ACABMO COCC[N@@H+]1CCN[C@@H]2CCCC[C@H]21 218829266 168163467 /nfs/dbraw/zinc/16/34/67/168163467.db2.gz ZDFKEJGHNISBGQ-GHMZBOCLSA-N 1 1 198.310 0.849 40 0 ACABMO COCC[N@H+]1CCN[C@@H]2CCCC[C@H]21 218829266 168163468 /nfs/dbraw/zinc/16/34/68/168163468.db2.gz ZDFKEJGHNISBGQ-GHMZBOCLSA-N 1 1 198.310 0.849 40 0 ACABMO COCC[N@H+]1CC[C@]2(CCCO2)C1 96051032 168163498 /nfs/dbraw/zinc/16/34/98/168163498.db2.gz LDGQWOYYJVJKNQ-SNVBAGLBSA-N 1 1 185.267 0.888 40 0 ACABMO COCC[N@H+]1C[C@@H](O)C[C@H]1C 252516426 168163761 /nfs/dbraw/zinc/16/37/61/168163761.db2.gz SKSGRCRZAICPBH-SFYZADRCSA-N 1 1 159.229 0.088 40 0 ACABMO COCCN1C[C@@H]2C[NH2+][C@@H](C)[C@@H](C2)C1 95093775 168163970 /nfs/dbraw/zinc/16/39/70/168163970.db2.gz BLSKHUSLROYWLV-DCAQKATOSA-N 1 1 198.310 0.563 40 0 ACABMO COCC[N@H+]1C[C@H](O)C[C@@H]1C 217872308 168163986 /nfs/dbraw/zinc/16/39/86/168163986.db2.gz SKSGRCRZAICPBH-JGVFFNPUSA-N 1 1 159.229 0.088 40 0 ACABMO COCC[N@H+]1C[C@@H](O)C[C@@H]1C 217872249 168164063 /nfs/dbraw/zinc/16/40/63/168164063.db2.gz SKSGRCRZAICPBH-YUMQZZPRSA-N 1 1 159.229 0.088 40 0 ACABMO COCC[N@@H+]1CCN[C@@H]2CCC[C@H]21 218840652 168164253 /nfs/dbraw/zinc/16/42/53/168164253.db2.gz JNJVAMNNEYJKDH-NXEZZACHSA-N 1 1 184.283 0.459 40 0 ACABMO COCC[N@H+]1CCN[C@@H]2CCC[C@H]21 218840652 168164255 /nfs/dbraw/zinc/16/42/55/168164255.db2.gz JNJVAMNNEYJKDH-NXEZZACHSA-N 1 1 184.283 0.459 40 0 ACABMO COCC[N@@H+]1CCN[C@H]2CCC[C@H]21 218840727 168164287 /nfs/dbraw/zinc/16/42/87/168164287.db2.gz JNJVAMNNEYJKDH-VHSXEESVSA-N 1 1 184.283 0.459 40 0 ACABMO COCC[N@H+]1CCN[C@H]2CCC[C@H]21 218840727 168164290 /nfs/dbraw/zinc/16/42/90/168164290.db2.gz JNJVAMNNEYJKDH-VHSXEESVSA-N 1 1 184.283 0.459 40 0 ACABMO COCC[N@@H+]1CCN[C@H]2CCCC[C@H]21 218829344 168164584 /nfs/dbraw/zinc/16/45/84/168164584.db2.gz ZDFKEJGHNISBGQ-WDEREUQCSA-N 1 1 198.310 0.849 40 0 ACABMO COCC[N@H+]1CCN[C@H]2CCCC[C@H]21 218829344 168164586 /nfs/dbraw/zinc/16/45/86/168164586.db2.gz ZDFKEJGHNISBGQ-WDEREUQCSA-N 1 1 198.310 0.849 40 0 ACABMO COCC[N@H+]1CC[C@@]2(CCCO2)C1 96051033 168164913 /nfs/dbraw/zinc/16/49/13/168164913.db2.gz LDGQWOYYJVJKNQ-JTQLQIEISA-N 1 1 185.267 0.888 40 0 ACABMO COCCN[C@@H]1CCC[C@@H]1[NH3+] 218870728 168167511 /nfs/dbraw/zinc/16/75/11/168167511.db2.gz NRZSYEZHEQNCBW-JGVFFNPUSA-N 1 1 158.245 0.102 40 0 ACABMO COCC[NH2+][C@@H]1CCC[C@@H]1N 218870728 168167512 /nfs/dbraw/zinc/16/75/12/168167512.db2.gz NRZSYEZHEQNCBW-JGVFFNPUSA-N 1 1 158.245 0.102 40 0 ACABMO COCCN[C@H]1CCCC[C@H]1[NH3+] 218853840 168167552 /nfs/dbraw/zinc/16/75/52/168167552.db2.gz OPCOFRBPLYYDPR-BDAKNGLRSA-N 1 1 172.272 0.492 40 0 ACABMO COCC[NH2+][C@H]1CCCC[C@H]1N 218853840 168167554 /nfs/dbraw/zinc/16/75/54/168167554.db2.gz OPCOFRBPLYYDPR-BDAKNGLRSA-N 1 1 172.272 0.492 40 0 ACABMO COCCN[C@H]1CCC[C@H]1[NH3+] 218870891 168167800 /nfs/dbraw/zinc/16/78/00/168167800.db2.gz NRZSYEZHEQNCBW-SFYZADRCSA-N 1 1 158.245 0.102 40 0 ACABMO COCC[NH2+][C@H]1CCC[C@H]1N 218870891 168167802 /nfs/dbraw/zinc/16/78/02/168167802.db2.gz NRZSYEZHEQNCBW-SFYZADRCSA-N 1 1 158.245 0.102 40 0 ACABMO COCCN[C@H]1CCCC[C@@H]1[NH3+] 218853694 168167952 /nfs/dbraw/zinc/16/79/52/168167952.db2.gz OPCOFRBPLYYDPR-IUCAKERBSA-N 1 1 172.272 0.492 40 0 ACABMO COCC[NH2+][C@H]1CCCC[C@@H]1N 218853694 168167953 /nfs/dbraw/zinc/16/79/53/168167953.db2.gz OPCOFRBPLYYDPR-IUCAKERBSA-N 1 1 172.272 0.492 40 0 ACABMO COCCN[C@@H]1CCCC[C@H]1[NH3+] 218853757 168168311 /nfs/dbraw/zinc/16/83/11/168168311.db2.gz OPCOFRBPLYYDPR-RKDXNWHRSA-N 1 1 172.272 0.492 40 0 ACABMO COCC[NH2+][C@@H]1CCCC[C@H]1N 218853757 168168313 /nfs/dbraw/zinc/16/83/13/168168313.db2.gz OPCOFRBPLYYDPR-RKDXNWHRSA-N 1 1 172.272 0.492 40 0 ACABMO COCCN[C@@H]1CCCC[C@@H]1[NH3+] 218853626 168168326 /nfs/dbraw/zinc/16/83/26/168168326.db2.gz OPCOFRBPLYYDPR-DTWKUNHWSA-N 1 1 172.272 0.492 40 0 ACABMO COCC[NH2+][C@@H]1CCCC[C@@H]1N 218853626 168168328 /nfs/dbraw/zinc/16/83/28/168168328.db2.gz OPCOFRBPLYYDPR-DTWKUNHWSA-N 1 1 172.272 0.492 40 0 ACABMO COCCN[C@H]1CCC[C@@H]1[NH3+] 218870778 168168791 /nfs/dbraw/zinc/16/87/91/168168791.db2.gz NRZSYEZHEQNCBW-YUMQZZPRSA-N 1 1 158.245 0.102 40 0 ACABMO COCC[NH2+][C@H]1CCC[C@@H]1N 218870778 168168792 /nfs/dbraw/zinc/16/87/92/168168792.db2.gz NRZSYEZHEQNCBW-YUMQZZPRSA-N 1 1 158.245 0.102 40 0 ACABMO COCCN[C@@H]1CCC[C@H]1[NH3+] 218870836 168168923 /nfs/dbraw/zinc/16/89/23/168168923.db2.gz NRZSYEZHEQNCBW-HTQZYQBOSA-N 1 1 158.245 0.102 40 0 ACABMO COCC[NH2+][C@@H]1CCC[C@H]1N 218870836 168168925 /nfs/dbraw/zinc/16/89/25/168168925.db2.gz NRZSYEZHEQNCBW-HTQZYQBOSA-N 1 1 158.245 0.102 40 0 ACABMO COCC[C@@H]1CN[C@@H](C)C[N@@H+]1C 32915049 168173953 /nfs/dbraw/zinc/17/39/53/168173953.db2.gz AUIXMXWGNCPHGC-DTWKUNHWSA-N 1 1 172.272 0.315 40 0 ACABMO COCC[C@@H]1CN[C@@H](C)C[N@H+]1C 32915049 168173954 /nfs/dbraw/zinc/17/39/54/168173954.db2.gz AUIXMXWGNCPHGC-DTWKUNHWSA-N 1 1 172.272 0.315 40 0 ACABMO COC[C@@H](C)[NH2+]CCCN(C)C 53172306 168181239 /nfs/dbraw/zinc/18/12/39/168181239.db2.gz YGDCATHZNJLNDM-SECBINFHSA-N 1 1 174.288 0.563 40 0 ACABMO COC[C@@H]([NH3+])c1noc(C)n1 96509476 168183339 /nfs/dbraw/zinc/18/33/39/168183339.db2.gz WDYFRIHJGNJFLA-RXMQYKEDSA-N 1 1 157.173 0.024 40 0 ACABMO COC[C@@H]1CCCC[N@@H+]1CCN 79391982 168184397 /nfs/dbraw/zinc/18/43/97/168184397.db2.gz ZOGFVHFOHYWWAB-VIFPVBQESA-N 1 1 172.272 0.446 40 0 ACABMO COC[C@@H]1CCCC[N@H+]1CCN 79391982 168184399 /nfs/dbraw/zinc/18/43/99/168184399.db2.gz ZOGFVHFOHYWWAB-VIFPVBQESA-N 1 1 172.272 0.446 40 0 ACABMO COC[C@@H]1CCC[N@@H+](CCO)C1 79391958 168185571 /nfs/dbraw/zinc/18/55/71/168185571.db2.gz FVZFSVHJAVWONN-SECBINFHSA-N 1 1 173.256 0.337 40 0 ACABMO COC[C@@H]1CCCC[N@H+]1CCO 79391954 168185764 /nfs/dbraw/zinc/18/57/64/168185764.db2.gz DQEQELVEKSTRIF-VIFPVBQESA-N 1 1 173.256 0.480 40 0 ACABMO COC[C@@H]1CCC[N@H+]1CCO 79391944 168186109 /nfs/dbraw/zinc/18/61/09/168186109.db2.gz TWSHQNCXSDCOCM-QMMMGPOBSA-N 1 1 159.229 0.090 40 0 ACABMO COC[C@H](C)[NH2+]CCCN(C)C 53172304 168189527 /nfs/dbraw/zinc/18/95/27/168189527.db2.gz YGDCATHZNJLNDM-VIFPVBQESA-N 1 1 174.288 0.563 40 0 ACABMO COC[C@H]1CCCC[N@@H+]1CCN 79391984 168190744 /nfs/dbraw/zinc/19/07/44/168190744.db2.gz ZOGFVHFOHYWWAB-SECBINFHSA-N 1 1 172.272 0.446 40 0 ACABMO COC[C@H]1CCCC[N@H+]1CCN 79391984 168190745 /nfs/dbraw/zinc/19/07/45/168190745.db2.gz ZOGFVHFOHYWWAB-SECBINFHSA-N 1 1 172.272 0.446 40 0 ACABMO COC[C@H]([NH3+])c1noc(C)n1 96509477 168191062 /nfs/dbraw/zinc/19/10/62/168191062.db2.gz WDYFRIHJGNJFLA-YFKPBYRVSA-N 1 1 157.173 0.024 40 0 ACABMO COC[C@H]1CCCC[N@H+]1CCO 79391957 168191418 /nfs/dbraw/zinc/19/14/18/168191418.db2.gz DQEQELVEKSTRIF-SECBINFHSA-N 1 1 173.256 0.480 40 0 ACABMO COC[C@H]1CCC[N@H+]1CCO 79391946 168191765 /nfs/dbraw/zinc/19/17/65/168191765.db2.gz TWSHQNCXSDCOCM-MRVPVSSYSA-N 1 1 159.229 0.090 40 0 ACABMO COC[C@H]1CCC[N@@H+](CCO)C1 79391959 168191976 /nfs/dbraw/zinc/19/19/76/168191976.db2.gz FVZFSVHJAVWONN-VIFPVBQESA-N 1 1 173.256 0.337 40 0 ACABMO COCc1cnc2n1CC[NH2+][C@@H]2C 306124817 168194427 /nfs/dbraw/zinc/19/44/27/168194427.db2.gz CAGGCIGZVMVKQB-SSDOTTSWSA-N 1 1 181.239 0.694 40 0 ACABMO COCc1cnc2n1CC[NH2+][C@H]2C 306124818 168195129 /nfs/dbraw/zinc/19/51/29/168195129.db2.gz CAGGCIGZVMVKQB-ZETCQYMHSA-N 1 1 181.239 0.694 40 0 ACABMO COCc1nnc([C@@H](C)[NH3+])o1 50284275 168196902 /nfs/dbraw/zinc/19/69/02/168196902.db2.gz JDRLZVMHKIKAIQ-SCSAIBSYSA-N 1 1 157.173 0.236 40 0 ACABMO CON(C)C(=O)[C@@H]1CCC[N@@H+](C)C1 147156784 168199657 /nfs/dbraw/zinc/19/96/57/168199657.db2.gz AUONXFUBMGPECT-MRVPVSSYSA-N 1 1 186.255 0.348 40 0 ACABMO CO[C@@H](C)c1noc(C[NH3+])n1 72417680 168203893 /nfs/dbraw/zinc/20/38/93/168203893.db2.gz NMQGVCOWNSRMSZ-BYPYZUCNSA-N 1 1 157.173 0.236 40 0 ACABMO CO[C@@H](C)c1noc([C@H](C)[NH3+])n1 86573902 168204124 /nfs/dbraw/zinc/20/41/24/168204124.db2.gz MBGLYKNVQICAKL-WHFBIAKZSA-N 1 1 171.200 0.797 40 0 ACABMO CO[C@@H](C)c1noc([C@@H](C)[NH3+])n1 86573900 168204222 /nfs/dbraw/zinc/20/42/22/168204222.db2.gz MBGLYKNVQICAKL-UHNVWZDZSA-N 1 1 171.200 0.797 40 0 ACABMO CO[C@@H]1CCC[N@@H+](CCO)C1 79391951 168206508 /nfs/dbraw/zinc/20/65/08/168206508.db2.gz ITSAIKUTLAJVEH-MRVPVSSYSA-N 1 1 159.229 0.090 40 0 ACABMO CO[C@@H]1CC[C@@H]2N[C@@H](C)[C@@H](C)[NH2+][C@@H]2C1 22579502 168207132 /nfs/dbraw/zinc/20/71/32/168207132.db2.gz FIIRMXFKHUDFRC-UNQZSWDGSA-N 1 1 198.310 0.892 40 0 ACABMO CO[C@@H]1CC[C@@H]2N[C@@H](C)[C@H](C)[NH2+][C@@H]2C1 22579488 168207140 /nfs/dbraw/zinc/20/71/40/168207140.db2.gz FIIRMXFKHUDFRC-QUARPLMYSA-N 1 1 198.310 0.892 40 0 ACABMO CO[C@@H]1CC[C@@H]2N[C@H](C)[C@H](C)[NH2+][C@@H]2C1 22579480 168207743 /nfs/dbraw/zinc/20/77/43/168207743.db2.gz FIIRMXFKHUDFRC-NZHYYXIDSA-N 1 1 198.310 0.892 40 0 ACABMO CO[C@@H]1CC[C@H]2NCC[NH2+][C@@H]2C1 19366113 168207938 /nfs/dbraw/zinc/20/79/38/168207938.db2.gz OHKIYNPQHVZDHR-IWSPIJDZSA-N 1 1 170.256 0.115 40 0 ACABMO CO[C@@H]1CC[C@@H]2NCC[NH2+][C@@H]2C1 22579517 168208245 /nfs/dbraw/zinc/20/82/45/168208245.db2.gz OHKIYNPQHVZDHR-HRDYMLBCSA-N 1 1 170.256 0.115 40 0 ACABMO CO[C@@H]1CC[C@@H]2N[C@H](C)[C@@H](C)[NH2+][C@@H]2C1 22579495 168208583 /nfs/dbraw/zinc/20/85/83/168208583.db2.gz FIIRMXFKHUDFRC-MVCUBJFGSA-N 1 1 198.310 0.892 40 0 ACABMO CO[C@@H]1C[NH2+]CC1(F)F 238330174 168209940 /nfs/dbraw/zinc/20/99/40/168209940.db2.gz XXXYMMDZKGHQBT-SCSAIBSYSA-N 1 1 137.129 0.240 40 0 ACABMO CO[C@H](C)c1noc([C@@H](C)[NH3+])n1 86573901 168214205 /nfs/dbraw/zinc/21/42/05/168214205.db2.gz MBGLYKNVQICAKL-RFZPGFLSSA-N 1 1 171.200 0.797 40 0 ACABMO CO[C@H](C)c1noc(C[NH3+])n1 72417681 168214255 /nfs/dbraw/zinc/21/42/55/168214255.db2.gz NMQGVCOWNSRMSZ-SCSAIBSYSA-N 1 1 157.173 0.236 40 0 ACABMO CO[C@H](C)c1noc([C@H](C)[NH3+])n1 86573903 168214497 /nfs/dbraw/zinc/21/44/97/168214497.db2.gz MBGLYKNVQICAKL-CRCLSJGQSA-N 1 1 171.200 0.797 40 0 ACABMO CO[C@H]1CCC[N@@H+](CCO)C1 79391953 168214875 /nfs/dbraw/zinc/21/48/75/168214875.db2.gz ITSAIKUTLAJVEH-QMMMGPOBSA-N 1 1 159.229 0.090 40 0 ACABMO CO[C@H]1CC[C@@H]2NCC[NH2+][C@@H]2C1 22579526 168218408 /nfs/dbraw/zinc/21/84/08/168218408.db2.gz OHKIYNPQHVZDHR-XHNCKOQMSA-N 1 1 170.256 0.115 40 0 ACABMO CO[C@H]1C[NH2+]CC1(F)F 238358459 168218860 /nfs/dbraw/zinc/21/88/60/168218860.db2.gz XXXYMMDZKGHQBT-BYPYZUCNSA-N 1 1 137.129 0.240 40 0 ACABMO CO[C@H]1CC[C@H]2NCC[NH2+][C@@H]2C1 22579509 168218970 /nfs/dbraw/zinc/21/89/70/168218970.db2.gz OHKIYNPQHVZDHR-DJLDLDEBSA-N 1 1 170.256 0.115 40 0 ACABMO COc1ccc(C(=O)C[NH3+])cc1F 36156423 168244291 /nfs/dbraw/zinc/24/42/91/168244291.db2.gz HXEVODRVIKMIQX-UHFFFAOYSA-N 1 1 183.182 0.976 40 0 ACABMO COc1ccc(C(=O)C[NH3+])c(OC)c1 58114594 168244415 /nfs/dbraw/zinc/24/44/15/168244415.db2.gz PYQZHWGHYDTNJK-UHFFFAOYSA-N 1 1 195.218 0.845 40 0 ACABMO COc1ccc(C[NH2+]CCN)cc1 38973127 168251413 /nfs/dbraw/zinc/25/14/13/168251413.db2.gz HLPULSAZZOMPES-UHFFFAOYSA-N 1 1 180.251 0.744 40 0 ACABMO COc1ccc(N)[nH+]c1C 21982008 168255118 /nfs/dbraw/zinc/25/51/18/168255118.db2.gz WYHJSBYUEPREHU-UHFFFAOYSA-N 1 1 138.170 0.981 40 0 in-vitro ACABMO COc1ccc([C@@H]([NH3+])CN)cc1 35677121 168257367 /nfs/dbraw/zinc/25/73/67/168257367.db2.gz YLLORXQFHZAMRT-VIFPVBQESA-N 1 1 166.224 0.654 40 0 ACABMO COc1ccc([C@@H]([NH3+])CN)cc1OC 35677123 168257405 /nfs/dbraw/zinc/25/74/05/168257405.db2.gz DFMKPNCVQPNVSQ-QMMMGPOBSA-N 1 1 196.250 0.662 40 0 ACABMO COc1ccc([C@@H]([NH3+])CN)c(C)c1 44472278 168257538 /nfs/dbraw/zinc/25/75/38/168257538.db2.gz SFUCYWNGYOCPIP-JTQLQIEISA-N 1 1 180.251 0.962 40 0 ACABMO COc1ccc([C@H]([NH3+])CN)cc1OC 35677122 168259481 /nfs/dbraw/zinc/25/94/81/168259481.db2.gz DFMKPNCVQPNVSQ-MRVPVSSYSA-N 1 1 196.250 0.662 40 0 ACABMO COc1ccc([C@H]([NH3+])CN)c(C)c1 44472275 168259511 /nfs/dbraw/zinc/25/95/11/168259511.db2.gz SFUCYWNGYOCPIP-SNVBAGLBSA-N 1 1 180.251 0.962 40 0 ACABMO COc1ccc([C@H]([NH3+])CN)cc1 35677120 168259552 /nfs/dbraw/zinc/25/95/52/168259552.db2.gz YLLORXQFHZAMRT-SECBINFHSA-N 1 1 166.224 0.654 40 0 ACABMO COc1cccc([C@@H]([NH3+])CN)c1 35677103 168271746 /nfs/dbraw/zinc/27/17/46/168271746.db2.gz FEYNEJSEBGSCJI-VIFPVBQESA-N 1 1 166.224 0.654 40 0 ACABMO COc1cccc([C@H]([NH3+])CN)c1 35677102 168272578 /nfs/dbraw/zinc/27/25/78/168272578.db2.gz FEYNEJSEBGSCJI-SECBINFHSA-N 1 1 166.224 0.654 40 0 ACABMO COc1cccc2c1NC(=O)[C@H]2[NH3+] 42063185 168274433 /nfs/dbraw/zinc/27/44/33/168274433.db2.gz BMGJTVSVNIIPMF-ZETCQYMHSA-N 1 1 178.191 0.647 40 0 ACABMO COc1cccc2c1NC(=O)[C@@H]2[NH3+] 104839859 168274715 /nfs/dbraw/zinc/27/47/15/168274715.db2.gz BMGJTVSVNIIPMF-SSDOTTSWSA-N 1 1 178.191 0.647 40 0 ACABMO COc1ccccc1[C@H]([NH3+])C(N)=O 37460200 168278384 /nfs/dbraw/zinc/27/83/84/168278384.db2.gz FEEIMMYEPGMJEM-QMMMGPOBSA-N 1 1 180.207 0.180 40 0 ACABMO COc1cnc(SC)[nH+]c1NN 332630 168281425 /nfs/dbraw/zinc/28/14/25/168281425.db2.gz UETNMJZAZXGQLE-UHFFFAOYSA-N 1 1 186.240 0.493 40 0 ACABMO COc1ncc2c(n1)C[NH2+]C2 42784267 168285691 /nfs/dbraw/zinc/28/56/91/168285691.db2.gz RJOIPLYQYPCIKX-UHFFFAOYSA-N 1 1 151.169 0.088 40 0 ACABMO COc1[nH+]ccc(N)c1C 95935203 168287419 /nfs/dbraw/zinc/28/74/19/168287419.db2.gz RLHJQLRYCNBQLL-UHFFFAOYSA-N 1 1 138.170 0.981 40 0 ACABMO CSCCC[NH+]1CCNCC1 38086768 168299609 /nfs/dbraw/zinc/29/96/09/168299609.db2.gz LPILYNFKZHWSSG-UHFFFAOYSA-N 1 1 174.313 0.645 40 0 ACABMO CSC[NH+](C)C 5957997 168302362 /nfs/dbraw/zinc/30/23/62/168302362.db2.gz MWNLDNCXYVZDHX-UHFFFAOYSA-N 1 1 105.206 0.869 40 0 ACABMO C[C@@H]([NH3+])[C@@H](C)OCc1cnc[nH]1 257197962 168366709 /nfs/dbraw/zinc/36/67/09/168366709.db2.gz OUFLFVMEXPWIDN-RNFRBKRXSA-N 1 1 169.228 0.662 40 0 ACABMO C[C@@H]([NH3+])c1nnc(Cn2cccn2)[nH]1 95534663 168373154 /nfs/dbraw/zinc/37/31/54/168373154.db2.gz ODWOMKOCKAVBJE-ZCFIWIBFSA-N 1 1 192.226 0.069 40 0 ACABMO C[C@@H](O)C[N@H+]1CCCN(C)CC1 37693787 168390684 /nfs/dbraw/zinc/39/06/84/168390684.db2.gz JYYZLOILTFDDRF-SECBINFHSA-N 1 1 172.272 0.005 40 0 ACABMO C[C@@H]1CCCC[N@H+]1C[C@@H]1COCCN1 83874130 168414899 /nfs/dbraw/zinc/41/48/99/168414899.db2.gz LOKLVVRXLVWIQB-GHMZBOCLSA-N 1 1 198.310 0.849 40 0 ACABMO C[C@H]([NH3+])c1nnc(Cn2cccn2)[nH]1 95534662 168557156 /nfs/dbraw/zinc/55/71/56/168557156.db2.gz ODWOMKOCKAVBJE-LURJTMIESA-N 1 1 192.226 0.069 40 0 ACABMO C[C@H]1CC[C@H]2[NH2+]CCN[C@@H]2C1 22579469 168626294 /nfs/dbraw/zinc/62/62/94/168626294.db2.gz GMSZNXUWXJEGNT-DJLDLDEBSA-N 1 1 154.257 0.736 40 0 ACABMO C[C@H]1C[C@@H](O)C[N@H+]1CC1CC1 217872474 168651257 /nfs/dbraw/zinc/65/12/57/168651257.db2.gz ZPFXUVVKSJTCDZ-IONNQARKSA-N 1 1 155.241 0.852 40 0 ACABMO Cc1cc([C@@H]2C[NH2+]CCO2)[nH]n1 82855824 168778850 /nfs/dbraw/zinc/77/88/50/168778850.db2.gz LFQRYZIGXJRMPF-QMMMGPOBSA-N 1 1 167.212 0.379 40 0 ACABMO Cc1[nH+]c(N)ccc1CO 72224118 168946019 /nfs/dbraw/zinc/94/60/19/168946019.db2.gz AKCHPQGGINJKPS-UHFFFAOYSA-N 1 1 138.170 0.465 40 0 ACABMO Cc1nc2c([nH]1)C[NH2+]C2 82411593 168954644 /nfs/dbraw/zinc/95/46/44/168954644.db2.gz VIPJPNIEHGEJOE-UHFFFAOYSA-N 1 1 123.159 0.321 40 0 ACABMO Cc1[nH+]ccn1CCn1ccc(N)n1 49330490 168974515 /nfs/dbraw/zinc/97/45/15/168974515.db2.gz SRRISPPCAFLRKV-UHFFFAOYSA-N 1 1 191.238 0.670 40 0 ACABMO Cc1nnc2n1CC[NH2+][C@@H]2C 55352016 168995821 /nfs/dbraw/zinc/99/58/21/168995821.db2.gz WJXSFSALUZCCJQ-RXMQYKEDSA-N 1 1 152.201 0.251 40 0 in-vitro ACABMO Cc1noc([C@@H]2CCC[N@@H+]2CCO)n1 72356886 169001705 /nfs/dbraw/zinc/00/17/05/169001705.db2.gz QXIDGOGDQPTYKI-QMMMGPOBSA-N 1 1 197.238 0.507 40 0 ACABMO Cc1noc([C@@H]2CCC[N@H+]2CCO)n1 72356886 169001706 /nfs/dbraw/zinc/00/17/06/169001706.db2.gz QXIDGOGDQPTYKI-QMMMGPOBSA-N 1 1 197.238 0.507 40 0 ACABMO Cc1noc([C@@H]2CC[N@H+](C)C2)n1 26647687 169002993 /nfs/dbraw/zinc/00/29/93/169002993.db2.gz GFEPBOWKWNAPQC-SSDOTTSWSA-N 1 1 167.212 0.797 40 0 ACABMO Cc1noc([C@H]2CCC[N@@H+]2CCO)n1 72356887 169003514 /nfs/dbraw/zinc/00/35/14/169003514.db2.gz QXIDGOGDQPTYKI-MRVPVSSYSA-N 1 1 197.238 0.507 40 0 ACABMO Cc1noc([C@H]2CCC[N@H+]2CCO)n1 72356887 169003516 /nfs/dbraw/zinc/00/35/16/169003516.db2.gz QXIDGOGDQPTYKI-MRVPVSSYSA-N 1 1 197.238 0.507 40 0 ACABMO Cn1cccc1-c1nc(C[NH3+])no1 96511459 169047396 /nfs/dbraw/zinc/04/73/96/169047396.db2.gz PWZILDSXCCGBOX-UHFFFAOYSA-N 1 1 178.195 0.534 40 0 ACABMO Cn1ccnc1C[N@@H+]1CCC[C@H](O)C1 19291492 169052013 /nfs/dbraw/zinc/05/20/13/169052013.db2.gz DWKTUJFZKADFFC-VIFPVBQESA-N 1 1 195.266 0.377 40 0 ACABMO Cn1ccnc1C[N@H+]1CCC[C@H](O)C1 19291492 169052014 /nfs/dbraw/zinc/05/20/14/169052014.db2.gz DWKTUJFZKADFFC-VIFPVBQESA-N 1 1 195.266 0.377 40 0 ACABMO Cn1ccnc1C[N@@H+]1CCC[C@@H](O)C1 19291491 169052427 /nfs/dbraw/zinc/05/24/27/169052427.db2.gz DWKTUJFZKADFFC-SECBINFHSA-N 1 1 195.266 0.377 40 0 ACABMO Cn1ccnc1C[N@H+]1CCC[C@@H](O)C1 19291491 169052429 /nfs/dbraw/zinc/05/24/29/169052429.db2.gz DWKTUJFZKADFFC-SECBINFHSA-N 1 1 195.266 0.377 40 0 ACABMO Cn1c[nH+]cc1[Si](C)(C)C 195812225 169057807 /nfs/dbraw/zinc/05/78/07/169057807.db2.gz LJACCJJLRUZKSZ-UHFFFAOYSA-N 1 1 154.289 0.965 40 0 ACABMO Cn1[nH]c(C2CC[NH2+]CC2)cc1=O 100379789 169061144 /nfs/dbraw/zinc/06/11/44/169061144.db2.gz VWRAHSKARZBQOY-UHFFFAOYSA-N 1 1 181.239 0.593 40 0 ACABMO FC(F)(F)[C@H]1[C@@H]2OCC[NH2+][C@@H]21 100408867 169072404 /nfs/dbraw/zinc/07/24/04/169072404.db2.gz XZVIYSKMCODTKK-WDCZJNDASA-N 1 1 167.130 0.536 40 0 ACABMO FC(F)(F)[C@H]1[C@@H]2[NH2+]CCO[C@@H]21 47845008 169072655 /nfs/dbraw/zinc/07/26/55/169072655.db2.gz XZVIYSKMCODTKK-VAYJURFESA-N 1 1 167.130 0.536 40 0 ACABMO FC(F)(F)[C@@H]1[C@@H]2[NH2+]CCO[C@@H]21 47845007 169073119 /nfs/dbraw/zinc/07/31/19/169073119.db2.gz XZVIYSKMCODTKK-MROZADKFSA-N 1 1 167.130 0.536 40 0 ACABMO FC(F)c1cn2c(n1)C[NH2+]CC2 212541574 169073764 /nfs/dbraw/zinc/07/37/64/169073764.db2.gz GSJVXPHFDUKARK-UHFFFAOYSA-N 1 1 173.166 0.924 40 0 ACABMO FCC1(F)C[NH2+]C1 97758349 169079083 /nfs/dbraw/zinc/07/90/83/169079083.db2.gz KBGBGVPRIMCNDI-UHFFFAOYSA-N 1 1 107.103 0.267 40 0 ACABMO NC(=[NH2+])CCCN1CCOCC1 19502812 169135999 /nfs/dbraw/zinc/13/59/99/169135999.db2.gz PNBQHGUQJREHCZ-UHFFFAOYSA-N 1 1 171.244 0.035 40 0 ACABMO NC(=[NH2+])CCCCN1CCOCC1 49579624 169136647 /nfs/dbraw/zinc/13/66/47/169136647.db2.gz RBNQNCKKZRJAJK-UHFFFAOYSA-N 1 1 185.271 0.425 40 0 ACABMO NC(=[NH2+])c1ccc(O)c(F)c1 36888140 169140628 /nfs/dbraw/zinc/14/06/28/169140628.db2.gz MNHDTTNKQKEOKY-UHFFFAOYSA-N 1 1 154.144 0.815 40 0 ACABMO NC(=[NH2+])c1ccc(O)cc1F 1443053 169140942 /nfs/dbraw/zinc/14/09/42/169140942.db2.gz KQUSXFRXPBFKGC-UHFFFAOYSA-N 1 1 154.144 0.815 40 0 ACABMO NC1=[NH+][C@H]2CSC[C@H]2O1 72398227 169145397 /nfs/dbraw/zinc/14/53/97/169145397.db2.gz PWCKYOOIXMSKLF-IUYQGCFVSA-N 1 1 144.199 0.025 40 0 ACABMO NC1=[NH+][C@@H]2CSC[C@H]2O1 72398226 169145556 /nfs/dbraw/zinc/14/55/56/169145556.db2.gz PWCKYOOIXMSKLF-QWWZWVQMSA-N 1 1 144.199 0.025 40 0 ACABMO NC(=O)C[C@@H]([NH3+])c1cncs1 44255211 169152789 /nfs/dbraw/zinc/15/27/89/169152789.db2.gz DFVCTSFSBYSPGH-SCSAIBSYSA-N 1 1 171.225 0.018 40 0 ACABMO NC(=O)C[C@@H]([NH3+])c1nccs1 44252919 169153724 /nfs/dbraw/zinc/15/37/24/169153724.db2.gz YYENZRBFQSMLJL-SCSAIBSYSA-N 1 1 171.225 0.018 40 0 ACABMO NC(=O)C[C@H]([NH3+])c1nccs1 44252922 169155460 /nfs/dbraw/zinc/15/54/60/169155460.db2.gz YYENZRBFQSMLJL-BYPYZUCNSA-N 1 1 171.225 0.018 40 0 ACABMO NC(=O)C[C@H]([NH3+])c1cncs1 44255214 169155684 /nfs/dbraw/zinc/15/56/84/169155684.db2.gz DFVCTSFSBYSPGH-BYPYZUCNSA-N 1 1 171.225 0.018 40 0 ACABMO NC(=O)[C@@H]([NH3+])c1ccc(F)c(F)c1 37870602 169159070 /nfs/dbraw/zinc/15/90/70/169159070.db2.gz ULJCDUWMXXMGOA-ZETCQYMHSA-N 1 1 186.161 0.450 40 0 ACABMO NC(=O)[C@@H]([NH3+])c1cccs1 48701883 169159517 /nfs/dbraw/zinc/15/95/17/169159517.db2.gz CLGOOMFGIZCGTC-YFKPBYRVSA-N 1 1 156.210 0.233 40 0 ACABMO NC(=O)[C@@H]([NH3+])c1cccc(F)c1 37460164 169159781 /nfs/dbraw/zinc/15/97/81/169159781.db2.gz GHODXRVUQXBHRM-ZETCQYMHSA-N 1 1 168.171 0.311 40 0 ACABMO NC(=O)[C@@H]([NH3+])c1ccc(F)cc1F 37870618 169159850 /nfs/dbraw/zinc/15/98/50/169159850.db2.gz PYHYYQWLXJQIOZ-ZETCQYMHSA-N 1 1 186.161 0.450 40 0 ACABMO NC(=O)[C@@H]1CCC[N@H+]1CC1CC1 39115837 169161059 /nfs/dbraw/zinc/16/10/59/169161059.db2.gz YBLZWBIWBBPJLF-QMMMGPOBSA-N 1 1 168.240 0.346 40 0 ACABMO NC(=O)[C@H]1CCC[N@H+]1CC1CC1 78217343 169162073 /nfs/dbraw/zinc/16/20/73/169162073.db2.gz YBLZWBIWBBPJLF-MRVPVSSYSA-N 1 1 168.240 0.346 40 0 ACABMO NC(=O)[C@H]([NH3+])c1cccs1 48701884 169162130 /nfs/dbraw/zinc/16/21/30/169162130.db2.gz CLGOOMFGIZCGTC-RXMQYKEDSA-N 1 1 156.210 0.233 40 0 ACABMO NC(=O)[C@H]([NH3+])c1ccc(F)c(F)c1 37870603 169162376 /nfs/dbraw/zinc/16/23/76/169162376.db2.gz ULJCDUWMXXMGOA-SSDOTTSWSA-N 1 1 186.161 0.450 40 0 ACABMO NC(=O)[C@H]([NH3+])c1cccc(F)c1 37460165 169162705 /nfs/dbraw/zinc/16/27/05/169162705.db2.gz GHODXRVUQXBHRM-SSDOTTSWSA-N 1 1 168.171 0.311 40 0 ACABMO NC(=O)[C@H]([NH3+])c1ccc(F)cc1F 37870619 169162875 /nfs/dbraw/zinc/16/28/75/169162875.db2.gz PYHYYQWLXJQIOZ-SSDOTTSWSA-N 1 1 186.161 0.450 40 0 ACABMO NC1=NC[C@@H](C[NH+]2CCCCC2)O1 8665650 169170974 /nfs/dbraw/zinc/17/09/74/169170974.db2.gz XEIDVARRTALSIU-QMMMGPOBSA-N 1 1 183.255 0.186 40 0 ACABMO NC1=NC[C@H](C[NH+]2CCCCC2)O1 8665651 169171485 /nfs/dbraw/zinc/17/14/85/169171485.db2.gz XEIDVARRTALSIU-MRVPVSSYSA-N 1 1 183.255 0.186 40 0 ACABMO [NH3+]CC(=O)c1ccnc(Cl)c1 83271570 169176314 /nfs/dbraw/zinc/17/63/14/169176314.db2.gz FWJRHGSZFPJUTK-UHFFFAOYSA-N 1 1 170.599 0.876 40 0 ACABMO [NH3+]CC(=O)c1cccc(O)c1 33610216 169176430 /nfs/dbraw/zinc/17/64/30/169176430.db2.gz SCHLZTPPFPHHPY-UHFFFAOYSA-N 1 1 151.165 0.534 40 0 in-vitro ACABMO [NH3+]CC(=O)c1ccc2c(c1)OCO2 58114580 169176949 /nfs/dbraw/zinc/17/69/49/169176949.db2.gz JERKFMHQQAOPMW-UHFFFAOYSA-N 1 1 179.175 0.557 40 0 ACABMO [NH3+]CC(=O)c1ccc[nH]1 37624343 169177355 /nfs/dbraw/zinc/17/73/55/169177355.db2.gz LLELYGIIKARBLO-UHFFFAOYSA-N 1 1 124.143 0.156 40 0 ACABMO [NH3+]CC(=O)c1ccc2[nH]c(=O)oc2c1 49806801 169177366 /nfs/dbraw/zinc/17/73/66/169177366.db2.gz AMJVTWRLIMEEPG-UHFFFAOYSA-N 1 1 192.174 0.263 40 0 ACABMO [NH3+]CCCCCCN1CCOCC1 4226801 169180731 /nfs/dbraw/zinc/18/07/31/169180731.db2.gz AUUYQVQMPBJDEU-UHFFFAOYSA-N 1 1 186.299 0.838 40 0 ACABMO [NH3+]CCCCN1CCC(=O)CC1 199544704 169180835 /nfs/dbraw/zinc/18/08/35/169180835.db2.gz KDWNVWLCHZVODU-UHFFFAOYSA-N 1 1 170.256 0.390 40 0 ACABMO [NH3+]CCCNC(=O)C(F)(F)F 62810276 169184088 /nfs/dbraw/zinc/18/40/88/169184088.db2.gz BRIDGNCRQRZYHZ-UHFFFAOYSA-N 1 1 170.134 0.014 40 0 in-vitro ACABMO [NH3+]CCCNCc1ccncc1 34092414 169184112 /nfs/dbraw/zinc/18/41/12/169184112.db2.gz GACMFEVVJKDROM-UHFFFAOYSA-N 1 1 165.240 0.520 40 0 ACABMO NCc1ccc(CCC[NH3+])o1 225750249 169186040 /nfs/dbraw/zinc/18/60/40/169186040.db2.gz FIINUIILXMICJS-UHFFFAOYSA-N 1 1 154.213 0.630 40 0 ACABMO [NH3+]CCN1C2CCC1CC2 23915498 169187330 /nfs/dbraw/zinc/18/73/30/169187330.db2.gz QQYZTJWZNUUDNR-UHFFFAOYSA-N 1 1 140.230 0.572 40 0 ACABMO NCC[NH2+]C[C@@H](O)c1ccccc1 19369428 169189154 /nfs/dbraw/zinc/18/91/54/169189154.db2.gz FNUGIRFCLRJTGL-SNVBAGLBSA-N 1 1 180.251 0.268 40 0 ACABMO NCC[NH2+]C[C@H](O)c1ccccc1 19366314 169190055 /nfs/dbraw/zinc/19/00/55/169190055.db2.gz FNUGIRFCLRJTGL-JTQLQIEISA-N 1 1 180.251 0.268 40 0 ACABMO NCC[NH2+]Cc1cccs1 37712312 169190445 /nfs/dbraw/zinc/19/04/45/169190445.db2.gz PMVKNSKIASQUCS-UHFFFAOYSA-N 1 1 156.254 0.796 40 0 ACABMO Nc1nc2ccccc2n1CC[NH3+] 26466328 169201867 /nfs/dbraw/zinc/20/18/67/169201867.db2.gz SLKYXVMEKLCHRU-UHFFFAOYSA-N 1 1 176.223 0.577 40 0 in-vitro ACABMO NC[C@@H]([NH3+])c1ccc(F)c(F)c1 35677062 169202681 /nfs/dbraw/zinc/20/26/81/169202681.db2.gz CBUFUQQEXCJRAX-MRVPVSSYSA-N 1 1 172.178 0.923 40 0 ACABMO NC[C@@H]([NH3+])c1ccccc1F 35677015 169202808 /nfs/dbraw/zinc/20/28/08/169202808.db2.gz PETLREGFPCLNGW-MRVPVSSYSA-N 1 1 154.188 0.784 40 0 ACABMO NC[C@@H]([NH3+])c1ccc(F)cc1 35677130 169203058 /nfs/dbraw/zinc/20/30/58/169203058.db2.gz GWWSYDOECKBUGG-MRVPVSSYSA-N 1 1 154.188 0.784 40 0 ACABMO NC[C@@H]([NH3+])c1cccc(F)c1 35677088 169203159 /nfs/dbraw/zinc/20/31/59/169203159.db2.gz BJBRECRPMUHDDE-MRVPVSSYSA-N 1 1 154.188 0.784 40 0 ACABMO NC[C@@H]([NH3+])c1cccs1 35677148 169203683 /nfs/dbraw/zinc/20/36/83/169203683.db2.gz SVDTXKRBEWNUBX-RXMQYKEDSA-N 1 1 142.227 0.707 40 0 ACABMO NC[C@@H]([NH3+])c1cccnc1 35677025 169203718 /nfs/dbraw/zinc/20/37/18/169203718.db2.gz CTKJUTDXTONKIW-SSDOTTSWSA-N 1 1 137.186 0.040 40 0 ACABMO NC[C@@H]([NH3+])c1cccc(OCCO)c1 44470052 169203900 /nfs/dbraw/zinc/20/39/00/169203900.db2.gz ADAXLSAQUWXWEF-SNVBAGLBSA-N 1 1 196.250 0.016 40 0 ACABMO NC[C@@H]([NH3+])c1ccc(N)cc1 72199973 169204041 /nfs/dbraw/zinc/20/40/41/169204041.db2.gz PCQYGCWYPHVHED-MRVPVSSYSA-N 1 1 151.213 0.227 40 0 ACABMO NC[C@@H]1CCCC[N@@H+]1CCCO 44558606 169206178 /nfs/dbraw/zinc/20/61/78/169206178.db2.gz GPOLJBHPYQZGFN-VIFPVBQESA-N 1 1 172.272 0.182 40 0 ACABMO NC[C@@H]1CCCC[N@H+]1CCCO 44558606 169206180 /nfs/dbraw/zinc/20/61/80/169206180.db2.gz GPOLJBHPYQZGFN-VIFPVBQESA-N 1 1 172.272 0.182 40 0 ACABMO [NH3+]C[C@@H]1CCN(Cc2cccnc2)C1 57332496 169207830 /nfs/dbraw/zinc/20/78/30/169207830.db2.gz WMKSFFWHVWVQMW-JTQLQIEISA-N 1 1 191.278 0.862 40 0 ACABMO NC[C@H]([NH3+])c1ccc(F)cc1 35677131 169212261 /nfs/dbraw/zinc/21/22/61/169212261.db2.gz GWWSYDOECKBUGG-QMMMGPOBSA-N 1 1 154.188 0.784 40 0 ACABMO NC[C@H]([NH3+])c1cccc(OCCO)c1 44470055 169212278 /nfs/dbraw/zinc/21/22/78/169212278.db2.gz ADAXLSAQUWXWEF-JTQLQIEISA-N 1 1 196.250 0.016 40 0 ACABMO NC[C@H]([NH3+])c1ccc(F)c(F)c1 35677063 169212326 /nfs/dbraw/zinc/21/23/26/169212326.db2.gz CBUFUQQEXCJRAX-QMMMGPOBSA-N 1 1 172.178 0.923 40 0 ACABMO NC[C@H]([NH3+])c1cccnc1 35677026 169212405 /nfs/dbraw/zinc/21/24/05/169212405.db2.gz CTKJUTDXTONKIW-ZETCQYMHSA-N 1 1 137.186 0.040 40 0 ACABMO NC[C@H]([NH3+])c1ccccc1F 35677016 169212479 /nfs/dbraw/zinc/21/24/79/169212479.db2.gz PETLREGFPCLNGW-QMMMGPOBSA-N 1 1 154.188 0.784 40 0 ACABMO NC[C@H]([NH3+])c1ccc(N)cc1 72199974 169212733 /nfs/dbraw/zinc/21/27/33/169212733.db2.gz PCQYGCWYPHVHED-QMMMGPOBSA-N 1 1 151.213 0.227 40 0 ACABMO NC[C@H]([NH3+])c1cccs1 35677149 169212871 /nfs/dbraw/zinc/21/28/71/169212871.db2.gz SVDTXKRBEWNUBX-YFKPBYRVSA-N 1 1 142.227 0.707 40 0 ACABMO NC[C@H]([NH3+])c1cccc(F)c1 35677089 169213336 /nfs/dbraw/zinc/21/33/36/169213336.db2.gz BJBRECRPMUHDDE-QMMMGPOBSA-N 1 1 154.188 0.784 40 0 ACABMO NC[C@H]1CCCC[N@@H+]1CCCO 44558608 169214679 /nfs/dbraw/zinc/21/46/79/169214679.db2.gz GPOLJBHPYQZGFN-SECBINFHSA-N 1 1 172.272 0.182 40 0 ACABMO NC[C@H]1CCCC[N@H+]1CCCO 44558608 169214680 /nfs/dbraw/zinc/21/46/80/169214680.db2.gz GPOLJBHPYQZGFN-SECBINFHSA-N 1 1 172.272 0.182 40 0 ACABMO [NH3+]C[C@H]1CCN(Cc2cccnc2)C1 57332494 169216499 /nfs/dbraw/zinc/21/64/99/169216499.db2.gz WMKSFFWHVWVQMW-SNVBAGLBSA-N 1 1 191.278 0.862 40 0 ACABMO [NH3+]Cc1c(O)[nH]c(=O)c2c1CCCC2 72226590 169218468 /nfs/dbraw/zinc/21/84/68/169218468.db2.gz IUWQJSYLSORMPA-UHFFFAOYSA-N 1 1 194.234 0.418 40 0 ACABMO [NH3+]Cc1c(O)c2ccc[nH]c-2nc1=O 33693598 169218499 /nfs/dbraw/zinc/21/84/99/169218499.db2.gz SDODMIJECQVYQO-UHFFFAOYSA-N 1 1 191.190 0.087 40 0 ACABMO Nc1ccc2nc(C[NH3+])oc2c1 75844957 169229371 /nfs/dbraw/zinc/22/93/71/169229371.db2.gz IXZMPAVGNGTXEZ-UHFFFAOYSA-N 1 1 163.180 0.869 40 0 ACABMO [NH3+]Cc1nccc2nc[nH]c12 82408763 169230185 /nfs/dbraw/zinc/23/01/85/169230185.db2.gz IYGXXYYSZHEPGI-UHFFFAOYSA-N 1 1 148.169 0.417 40 0 ACABMO [NH3+]Cc1nc2ccncc2o1 82408668 169230290 /nfs/dbraw/zinc/23/02/90/169230290.db2.gz OCHRBUMCEQTZSN-UHFFFAOYSA-N 1 1 149.153 0.682 40 0 ACABMO [NH3+]Cc1nc2cccnc2o1 71485436 169230511 /nfs/dbraw/zinc/23/05/11/169230511.db2.gz PCUBSLUYJWWHGH-UHFFFAOYSA-N 1 1 149.153 0.682 40 0 ACABMO [NH3+]Cc1nc2cnccc2o1 82840131 169230747 /nfs/dbraw/zinc/23/07/47/169230747.db2.gz PCWWGHJKLXHBKR-UHFFFAOYSA-N 1 1 149.153 0.682 40 0 ACABMO [NH3+]Cc1nc2cncnc2o1 84252287 169231920 /nfs/dbraw/zinc/23/19/20/169231920.db2.gz YJTICKAAEAADNR-UHFFFAOYSA-N 1 1 150.141 0.077 40 0 ACABMO [NH3+]Cc1noc(-c2ccccn2)n1 19682191 169233068 /nfs/dbraw/zinc/23/30/68/169233068.db2.gz AKZVPWSWCHSOIH-UHFFFAOYSA-N 1 1 176.179 0.590 40 0 ACABMO NNc1ccc(C(F)F)n[nH+]1 217642438 169238079 /nfs/dbraw/zinc/23/80/79/169238079.db2.gz GRHXFIHNLDSEOO-UHFFFAOYSA-N 1 1 160.127 0.700 40 0 ACABMO NNc1ccc2c([nH+]1)CCNC2 104565776 169238843 /nfs/dbraw/zinc/23/88/43/169238843.db2.gz JOWRTIQCEFDDSX-UHFFFAOYSA-N 1 1 164.212 0.013 40 0 ACABMO NNc1[nH+]ncc2occc12 21017897 169239597 /nfs/dbraw/zinc/23/95/97/169239597.db2.gz LQTNSCYXZRWYRN-UHFFFAOYSA-N 1 1 150.141 0.508 40 0 ACABMO [NH3+][C@@H](CO)c1nccs1 82839714 169246774 /nfs/dbraw/zinc/24/67/74/169246774.db2.gz PQHIWASNKXZJSS-BYPYZUCNSA-N 1 1 144.199 0.135 40 0 ACABMO N[C@@H]1C2C[C@@H]3C[C@H](C2)CC1([NH3+])C3 22859823 169250662 /nfs/dbraw/zinc/25/06/62/169250662.db2.gz CCZNQFWUNRMXSN-IUPLNGJJSA-N 1 1 166.268 0.851 40 0 ACABMO N[C@@H]1CCCCC[C@H]1[NH3+] 70286934 169251514 /nfs/dbraw/zinc/25/15/14/169251514.db2.gz DBBUVLSRTWYISN-RNFRBKRXSA-N 1 1 128.219 0.605 40 0 ACABMO N[C@@H]1CCCC[NH2+]1 19321059 169251651 /nfs/dbraw/zinc/25/16/51/169251651.db2.gz JAKNYTQAGPEFJB-YFKPBYRVSA-N 1 1 100.165 0.045 40 0 in-vitro ACABMO [NH3+][C@@H]1CCCN(C2CCOCC2)C1 41027959 169251777 /nfs/dbraw/zinc/25/17/77/169251777.db2.gz ZXABPZZKMDBJGY-SECBINFHSA-N 1 1 184.283 0.589 40 0 ACABMO N[C@@H]1CCC[N@@H+](C2CCOCC2)C1 41027959 169251778 /nfs/dbraw/zinc/25/17/78/169251778.db2.gz ZXABPZZKMDBJGY-SECBINFHSA-N 1 1 184.283 0.589 40 0 ACABMO N[C@@H]1CCC[N@H+](C2CCOCC2)C1 41027959 169251779 /nfs/dbraw/zinc/25/17/79/169251779.db2.gz ZXABPZZKMDBJGY-SECBINFHSA-N 1 1 184.283 0.589 40 0 ACABMO N[C@@H]1CCC[C@H]1[NH2+]C[C@@H]1CCCO1 218869338 169252718 /nfs/dbraw/zinc/25/27/18/169252718.db2.gz XFGOELUZRHAZLC-IVZWLZJFSA-N 1 1 184.283 0.635 40 0 ACABMO [NH3+][C@@H]1CCC[C@H]1NC[C@@H]1CCCO1 218869338 169252719 /nfs/dbraw/zinc/25/27/19/169252719.db2.gz XFGOELUZRHAZLC-IVZWLZJFSA-N 1 1 184.283 0.635 40 0 ACABMO N[C@@H]1CCC[C@@H]1[NH2+]C[C@@H]1CCCO1 218869220 169252849 /nfs/dbraw/zinc/25/28/49/169252849.db2.gz XFGOELUZRHAZLC-AEJSXWLSSA-N 1 1 184.283 0.635 40 0 ACABMO [NH3+][C@@H]1CCC[C@@H]1NC[C@@H]1CCCO1 218869220 169252850 /nfs/dbraw/zinc/25/28/50/169252850.db2.gz XFGOELUZRHAZLC-AEJSXWLSSA-N 1 1 184.283 0.635 40 0 ACABMO N[C@@H]1CCC[C@H]1[NH2+]C1CC1 23095503 169252916 /nfs/dbraw/zinc/25/29/16/169252916.db2.gz ANEKSJWJXYULHM-HTQZYQBOSA-N 1 1 140.230 0.618 40 0 ACABMO [NH3+][C@@H]1CCC[C@@H]1OCc1cnc[nH]1 257198215 169252997 /nfs/dbraw/zinc/25/29/97/169252997.db2.gz WJNDBGZSQVCRKB-BDAKNGLRSA-N 1 1 181.239 0.806 40 0 ACABMO N[C@@H]1CCC[C@@H]1[NH2+]C1CC1 23095498 169253465 /nfs/dbraw/zinc/25/34/65/169253465.db2.gz ANEKSJWJXYULHM-SFYZADRCSA-N 1 1 140.230 0.618 40 0 ACABMO N[C@@H]1CC[N@H+](CC2(O)CCCCC2)C1 96511426 169254881 /nfs/dbraw/zinc/25/48/81/169254881.db2.gz IREKSYKKDBDRLE-SNVBAGLBSA-N 1 1 198.310 0.715 40 0 ACABMO N[C@@H]1CC[N@@H+](CC2(O)CCCCC2)C1 96511426 169254882 /nfs/dbraw/zinc/25/48/82/169254882.db2.gz IREKSYKKDBDRLE-SNVBAGLBSA-N 1 1 198.310 0.715 40 0 ACABMO N[C@@H]1C[N@@H+]2CCC[C@H]1C2 101724931 169256304 /nfs/dbraw/zinc/25/63/04/169256304.db2.gz GCLSIYRDLHMSEF-NKWVEPMBSA-N 1 1 126.203 0.039 40 0 ACABMO [NH3+][C@@H]1CN2CCC[C@H]1C2 101724931 169256305 /nfs/dbraw/zinc/25/63/05/169256305.db2.gz GCLSIYRDLHMSEF-NKWVEPMBSA-N 1 1 126.203 0.039 40 0 ACABMO N[C@@H]1[C@@H]2CC[C@@H](C2)[C@H]1[NH3+] 71373352 169261026 /nfs/dbraw/zinc/26/10/26/169261026.db2.gz ZPKDUFWKBQYUAT-XZBKPIIZSA-N 1 1 126.203 0.071 40 0 ACABMO N[C@@H]1[C@H]2CC[C@H](C2)[C@H]1[NH3+] 71373352 169261028 /nfs/dbraw/zinc/26/10/28/169261028.db2.gz ZPKDUFWKBQYUAT-XZBKPIIZSA-N 1 1 126.203 0.071 40 0 ACABMO N[C@@H]1[C@H]2C[C@@H]3C[C@H](C2)C[C@@]1([NH3+])C3 100252388 169261395 /nfs/dbraw/zinc/26/13/95/169261395.db2.gz CCZNQFWUNRMXSN-JDDHQFAOSA-N 1 1 166.268 0.851 40 0 ACABMO N[C@H]1C2C[C@@H]3C[C@H](C2)CC1([NH3+])C3 23477241 169270626 /nfs/dbraw/zinc/27/06/26/169270626.db2.gz CCZNQFWUNRMXSN-ZYXJHOAFSA-N 1 1 166.268 0.851 40 0 ACABMO N[C@H]1CCCC[NH2+]1 19327299 169272075 /nfs/dbraw/zinc/27/20/75/169272075.db2.gz JAKNYTQAGPEFJB-RXMQYKEDSA-N 1 1 100.165 0.045 40 0 in-vitro ACABMO [NH3+][C@H]1CCCN(C2CCOCC2)C1 41027958 169272092 /nfs/dbraw/zinc/27/20/92/169272092.db2.gz ZXABPZZKMDBJGY-VIFPVBQESA-N 1 1 184.283 0.589 40 0 ACABMO N[C@H]1CCC[N@@H+](C2CCOCC2)C1 41027958 169272093 /nfs/dbraw/zinc/27/20/93/169272093.db2.gz ZXABPZZKMDBJGY-VIFPVBQESA-N 1 1 184.283 0.589 40 0 ACABMO N[C@H]1CCC[N@H+](C2CCOCC2)C1 41027958 169272094 /nfs/dbraw/zinc/27/20/94/169272094.db2.gz ZXABPZZKMDBJGY-VIFPVBQESA-N 1 1 184.283 0.589 40 0 ACABMO N[C@H]1CCCCC[C@@H]1[NH3+] 70286935 169272535 /nfs/dbraw/zinc/27/25/35/169272535.db2.gz DBBUVLSRTWYISN-BQBZGAKWSA-N 1 1 128.219 0.605 40 0 ACABMO N[C@H]1CCC[C@H]1[NH2+]C1CC1 23095504 169273147 /nfs/dbraw/zinc/27/31/47/169273147.db2.gz ANEKSJWJXYULHM-JGVFFNPUSA-N 1 1 140.230 0.618 40 0 ACABMO [NH3+][C@H]1CCC[C@@H]1OCc1cnc[nH]1 257198217 169273237 /nfs/dbraw/zinc/27/32/37/169273237.db2.gz WJNDBGZSQVCRKB-IUCAKERBSA-N 1 1 181.239 0.806 40 0 ACABMO N[C@H]1CCC[C@@H]1[NH2+]C[C@@H]1CCCO1 218869276 169273387 /nfs/dbraw/zinc/27/33/87/169273387.db2.gz XFGOELUZRHAZLC-GUBZILKMSA-N 1 1 184.283 0.635 40 0 ACABMO [NH3+][C@H]1CCC[C@@H]1NC[C@@H]1CCCO1 218869276 169273388 /nfs/dbraw/zinc/27/33/88/169273388.db2.gz XFGOELUZRHAZLC-GUBZILKMSA-N 1 1 184.283 0.635 40 0 ACABMO N[C@H]1CCC[C@H]1[NH2+]C[C@@H]1CCCO1 218869396 169273543 /nfs/dbraw/zinc/27/35/43/169273543.db2.gz XFGOELUZRHAZLC-LPEHRKFASA-N 1 1 184.283 0.635 40 0 ACABMO [NH3+][C@H]1CCC[C@H]1NC[C@@H]1CCCO1 218869396 169273544 /nfs/dbraw/zinc/27/35/44/169273544.db2.gz XFGOELUZRHAZLC-LPEHRKFASA-N 1 1 184.283 0.635 40 0 ACABMO N[C@H]1CCC[C@@H]1[NH2+]C1CC1 23095501 169273672 /nfs/dbraw/zinc/27/36/72/169273672.db2.gz ANEKSJWJXYULHM-YUMQZZPRSA-N 1 1 140.230 0.618 40 0 ACABMO [NH3+][C@H]1CCC[C@H]1OCc1cnc[nH]1 257198216 169273738 /nfs/dbraw/zinc/27/37/38/169273738.db2.gz WJNDBGZSQVCRKB-DTWKUNHWSA-N 1 1 181.239 0.806 40 0 ACABMO N[C@H]1CC[N@H+](CC2(O)CCCCC2)C1 96511425 169274906 /nfs/dbraw/zinc/27/49/06/169274906.db2.gz IREKSYKKDBDRLE-JTQLQIEISA-N 1 1 198.310 0.715 40 0 ACABMO N[C@H]1CC[N@@H+](CC2(O)CCCCC2)C1 96511425 169274907 /nfs/dbraw/zinc/27/49/07/169274907.db2.gz IREKSYKKDBDRLE-JTQLQIEISA-N 1 1 198.310 0.715 40 0 ACABMO N[C@H]1C[N@@H+]2CCC[C@H]1C2 80779526 169277574 /nfs/dbraw/zinc/27/75/74/169277574.db2.gz GCLSIYRDLHMSEF-BQBZGAKWSA-N 1 1 126.203 0.039 40 0 ACABMO [NH3+][C@H]1CN2CCC[C@H]1C2 80779526 169277575 /nfs/dbraw/zinc/27/75/75/169277575.db2.gz GCLSIYRDLHMSEF-BQBZGAKWSA-N 1 1 126.203 0.039 40 0 ACABMO N[C@H]1[C@H]2C[C@@H]3C[C@H](C2)C[C@@]1([NH3+])C3 100252389 169280423 /nfs/dbraw/zinc/28/04/23/169280423.db2.gz CCZNQFWUNRMXSN-SVSWQMSJSA-N 1 1 166.268 0.851 40 0 ACABMO Nc1cc(C2COC2)cc[nH+]1 95643059 169285082 /nfs/dbraw/zinc/28/50/82/169285082.db2.gz URJGHBSTAQVGPK-UHFFFAOYSA-N 1 1 150.181 0.778 40 0 ACABMO Nc1ccc2c(c1)CC[NH2+]C21COC1 238650504 169294423 /nfs/dbraw/zinc/29/44/23/169294423.db2.gz GFVIDAYBKVQGJI-UHFFFAOYSA-N 1 1 190.246 0.640 40 0 ACABMO Nc1cc[nH+]c(C=O)c1 59682427 169299914 /nfs/dbraw/zinc/29/99/14/169299914.db2.gz ZYUBKKLABNQIDE-UHFFFAOYSA-N 1 1 122.127 0.476 40 0 ACABMO Nc1c[nH+]cc(F)c1N 71256154 169303080 /nfs/dbraw/zinc/30/30/80/169303080.db2.gz YJYSBVMCRWXDFP-UHFFFAOYSA-N 1 1 127.122 0.385 40 0 ACABMO Nc1[nH+]c(-c2ccc(F)cc2)cn1N 5614127 169304569 /nfs/dbraw/zinc/30/45/69/169304569.db2.gz NAHOENQRRFVZSM-UHFFFAOYSA-N 1 1 192.197 0.985 40 0 ACABMO Nc1n[nH]c([C@H]([NH3+])c2ccccc2)n1 41050706 169306536 /nfs/dbraw/zinc/30/65/36/169306536.db2.gz FKFZOEBSCVGUEC-SSDOTTSWSA-N 1 1 189.222 0.435 40 0 ACABMO Nc1[nH+]c2cc(Cl)ccc2n1N 8652769 169306650 /nfs/dbraw/zinc/30/66/50/169306650.db2.gz BWPDDCOWXFNALZ-UHFFFAOYSA-N 1 1 182.614 0.986 40 0 ACABMO Nc1n[nH]c([C@@H]([NH3+])c2ccccc2)n1 41050705 169306831 /nfs/dbraw/zinc/30/68/31/169306831.db2.gz FKFZOEBSCVGUEC-ZETCQYMHSA-N 1 1 189.222 0.435 40 0 ACABMO Nc1nc(N2CCCC2)cc[nH+]1 40543256 169309362 /nfs/dbraw/zinc/30/93/62/169309362.db2.gz LKQBPINQCZDQBX-UHFFFAOYSA-N 1 1 164.212 0.659 40 0 ACABMO Nc1ncnc2c1C[N@@H+](C1CC1)CC2 72221041 169310160 /nfs/dbraw/zinc/31/01/60/169310160.db2.gz INMPDPDPJZHEGU-UHFFFAOYSA-N 1 1 190.250 0.579 40 0 ACABMO Nc1ncnc2c1C[N@H+](C1CC1)CC2 72221041 169310161 /nfs/dbraw/zinc/31/01/61/169310161.db2.gz INMPDPDPJZHEGU-UHFFFAOYSA-N 1 1 190.250 0.579 40 0 ACABMO Nc1[nH+]cn2c1CCCC2 26046794 169310407 /nfs/dbraw/zinc/31/04/07/169310407.db2.gz LKIDTXAPPFZFBP-UHFFFAOYSA-N 1 1 137.186 0.802 40 0 ACABMO O=C(C[NH2+]CCO)c1ccco1 79436026 169320187 /nfs/dbraw/zinc/32/01/87/169320187.db2.gz KAJFPRQWGGRFAI-UHFFFAOYSA-N 1 1 169.180 0.044 40 0 ACABMO O=C(C[NH2+]C1CC1)c1cnccn1 79438477 169320492 /nfs/dbraw/zinc/32/04/92/169320492.db2.gz PLHJKMJUWCQIAS-UHFFFAOYSA-N 1 1 177.207 0.411 40 0 ACABMO O=C(C[NH2+]CCO)c1cccs1 95628124 169320577 /nfs/dbraw/zinc/32/05/77/169320577.db2.gz WBULAHGRSRXXNR-UHFFFAOYSA-N 1 1 185.248 0.513 40 0 ACABMO O=C(C[NH2+]Cc1ccco1)NC1CC1 4894553 169320711 /nfs/dbraw/zinc/32/07/11/169320711.db2.gz HUYOGUQLYREWKM-UHFFFAOYSA-N 1 1 194.234 0.648 40 0 ACABMO O=C1CC[N@H+]2CCCC[C@@H]2CN1 104926425 169374026 /nfs/dbraw/zinc/37/40/26/169374026.db2.gz MOWLEXKKXZDYEI-MRVPVSSYSA-N 1 1 168.240 0.361 40 0 ACABMO O=C1CC[N@H+]2CCCC[C@H]2CN1 104926419 169374301 /nfs/dbraw/zinc/37/43/01/169374301.db2.gz MOWLEXKKXZDYEI-QMMMGPOBSA-N 1 1 168.240 0.361 40 0 ACABMO O=C1CC[C@H]2[C@@H](CC[N@H+]2CC2CC2)N1 96056456 169376800 /nfs/dbraw/zinc/37/68/00/169376800.db2.gz SHSVNFZZICRCTC-ZJUUUORDSA-N 1 1 194.278 0.749 40 0 ACABMO O=C1NC[C@H]2C[N@H+](C3CCC3)CCN12 85436134 169387015 /nfs/dbraw/zinc/38/70/15/169387015.db2.gz UWKRZQSWUYGMFF-VIFPVBQESA-N 1 1 195.266 0.248 40 0 biogenic,in-vitro ACABMO O=C1NC[C@H]2C[N@@H+](CC3CC3)CCN12 85436144 169387229 /nfs/dbraw/zinc/38/72/29/169387229.db2.gz LLSHBTFNDJZAGO-VIFPVBQESA-N 1 1 195.266 0.106 40 0 biogenic,in-vitro ACABMO OC[C@@H]1CCC[N@H+]2CCC[C@@H]12 14616441 169432437 /nfs/dbraw/zinc/43/24/37/169432437.db2.gz DATGBSBEMJWBMW-IUCAKERBSA-N 1 1 155.241 0.853 40 0 in-vitro ACABMO O[C@@H]1CC[N@H+](C2CCCC2)C1 61708107 169444948 /nfs/dbraw/zinc/44/49/48/169444948.db2.gz BGHMBQDVMFINMV-SECBINFHSA-N 1 1 155.241 0.996 40 0 ACABMO c1cn2cc[nH+]c2[nH]1 34437961 169482077 /nfs/dbraw/zinc/48/20/77/169482077.db2.gz WWWMWOWPAWAERK-UHFFFAOYSA-N 1 1 107.116 0.662 40 0 ACABMO c1nc2c(s1)CC[NH2+]C2 39134594 169487630 /nfs/dbraw/zinc/48/76/30/169487630.db2.gz NDYHLSOVAPQOPI-UHFFFAOYSA-N 1 1 140.211 0.789 40 0 ACABMO CC(C)(C)CC[N@H+]1CCNC(=O)C1 145240634 344031728 /nfs/dbraw/zinc/03/17/28/344031728.db2.gz IPWCQRNVBMGSMI-UHFFFAOYSA-N 1 1 184.283 0.854 40 0 ACABMO CC(=O)OCC1=CCC[N@H+](C)C1 1719725 171002373 /nfs/dbraw/zinc/00/23/73/171002373.db2.gz FFPZXKDLAYXUJY-UHFFFAOYSA-N 1 1 169.224 0.811 40 0 ACABMO CN(C)C(=O)O[C@@H]1CCC[N@@H+](C)C1 5065122 171014930 /nfs/dbraw/zinc/01/49/30/171014930.db2.gz AOZLXUSJCLULOD-MRVPVSSYSA-N 1 1 186.255 0.779 40 0 ACABMO NCC1([NH3+])CCCCCC1 19369232 171034051 /nfs/dbraw/zinc/03/40/51/171034051.db2.gz NVOUFFPIQCIEDT-UHFFFAOYSA-N 1 1 142.246 0.997 40 0 ACABMO CNc1ccc(N)[nH+]c1 20381664 171038665 /nfs/dbraw/zinc/03/86/65/171038665.db2.gz WNNUIWOPXNLOIP-UHFFFAOYSA-N 1 1 123.159 0.706 40 0 in-vitro ACABMO C[C@H]1CC[C@@H](C)[N@H+]1CCN 23479067 171043020 /nfs/dbraw/zinc/04/30/20/171043020.db2.gz WUMUXVGYNZRIEP-OCAPTIKFSA-N 1 1 142.246 0.818 40 0 in-vitro ACABMO c1cc(CC[NH+]2CCOCC2)ccn1 32250375 171050648 /nfs/dbraw/zinc/05/06/48/171050648.db2.gz VUNYIINLDWHUNJ-UHFFFAOYSA-N 1 1 192.262 0.956 40 0 ACABMO C[N@H+]1CCC[C@@H](COCCO)C1 34165100 171052997 /nfs/dbraw/zinc/05/29/97/171052997.db2.gz ILWHAILPCFDMRB-SECBINFHSA-N 1 1 173.256 0.337 40 0 ACABMO NC1(C[NH3+])Cc2ccccc2C1 34423380 171054702 /nfs/dbraw/zinc/05/47/02/171054702.db2.gz MRKKQBDPZGKJCC-UHFFFAOYSA-N 1 1 162.236 0.441 40 0 ACABMO O[C@@H](C[NH2+]C1CC1)CN1CCCC1 36949163 171062548 /nfs/dbraw/zinc/06/25/48/171062548.db2.gz CIYJPDPQKFXHBX-JTQLQIEISA-N 1 1 184.283 0.195 40 0 ACABMO COc1ccccc1[C@@H]([NH3+])C(N)=O 37460201 171064249 /nfs/dbraw/zinc/06/42/49/171064249.db2.gz FEEIMMYEPGMJEM-MRVPVSSYSA-N 1 1 180.207 0.180 40 0 ACABMO C[C@H]1CC(O)C[C@@H](C)[N@H+]1C 38522670 171070189 /nfs/dbraw/zinc/07/01/89/171070189.db2.gz RNYCGIOXRWNPLF-DHBOJHSNSA-N 1 1 143.230 0.850 40 0 ACABMO c1cncc(C[C@H]2CNCC[NH2+]2)c1 39952437 171079245 /nfs/dbraw/zinc/07/92/45/171079245.db2.gz RRRUGXBWLCRZAJ-JTQLQIEISA-N 1 1 177.251 0.186 40 0 ACABMO c1cncc(C[C@@H]2CNCC[NH2+]2)c1 39952436 171079804 /nfs/dbraw/zinc/07/98/04/171079804.db2.gz RRRUGXBWLCRZAJ-SNVBAGLBSA-N 1 1 177.251 0.186 40 0 ACABMO C[N@H+]1CCCC[C@@H]1COCCO 79390599 171080160 /nfs/dbraw/zinc/08/01/60/171080160.db2.gz AIVKDPHZXPKXHI-SECBINFHSA-N 1 1 173.256 0.480 40 0 ACABMO CN1CCC[C@@H]([N@@H+](CCO)C2CC2)C1 79406113 171080206 /nfs/dbraw/zinc/08/02/06/171080206.db2.gz WPJZGKOVTOFFEM-LLVKDONJSA-N 1 1 198.310 0.537 40 0 ACABMO C[N@@H+]1CCC[C@@H](N(CCO)C2CC2)C1 79406113 171080209 /nfs/dbraw/zinc/08/02/09/171080209.db2.gz WPJZGKOVTOFFEM-LLVKDONJSA-N 1 1 198.310 0.537 40 0 ACABMO C[N@H+]1CCC[C@@H](N(CCO)C2CC2)C1 79406113 171080212 /nfs/dbraw/zinc/08/02/12/171080212.db2.gz WPJZGKOVTOFFEM-LLVKDONJSA-N 1 1 198.310 0.537 40 0 ACABMO C[N@H+]1CCC[C@@H](OCCO)C1 79390595 171080291 /nfs/dbraw/zinc/08/02/91/171080291.db2.gz OADFDQNTYDWWHN-MRVPVSSYSA-N 1 1 159.229 0.090 40 0 ACABMO CN1CCC([N@@H+](CCO)C2CC2)CC1 79406118 171080425 /nfs/dbraw/zinc/08/04/25/171080425.db2.gz GZRRPLRAXUVFBU-UHFFFAOYSA-N 1 1 198.310 0.537 40 0 ACABMO C[N@H+]1CCCC[C@H]1COCCO 79390600 171080743 /nfs/dbraw/zinc/08/07/43/171080743.db2.gz AIVKDPHZXPKXHI-VIFPVBQESA-N 1 1 173.256 0.480 40 0 ACABMO CN1CCC[C@@H]([N@@H+](C)CCO)C1 53246867 171098537 /nfs/dbraw/zinc/09/85/37/171098537.db2.gz UODDPEKPHVJCRC-SECBINFHSA-N 1 1 172.272 0.005 40 0 ACABMO CN(CCO)[C@@H]1CCC[N@H+](C)C1 53246867 171098538 /nfs/dbraw/zinc/09/85/38/171098538.db2.gz UODDPEKPHVJCRC-SECBINFHSA-N 1 1 172.272 0.005 40 0 ACABMO CN(CCO)[C@@H]1CCC[N@@H+](C)C1 53246867 171098539 /nfs/dbraw/zinc/09/85/39/171098539.db2.gz UODDPEKPHVJCRC-SECBINFHSA-N 1 1 172.272 0.005 40 0 ACABMO C[C@H]1CC([NH3+])(C(=O)[O-])C[C@@H](C)[N@H+]1C 57354464 171100217 /nfs/dbraw/zinc/10/02/17/171100217.db2.gz JCMXBRFASQJWQK-AVSFMBPQSA-N 1 1 186.255 0.271 40 0 ACABMO CC1(C)OC(=[NH2+])C=C1N 55125023 171100367 /nfs/dbraw/zinc/10/03/67/171100367.db2.gz GYYYDHSYEVQVIU-UHFFFAOYSA-N 1 1 126.159 0.615 40 0 ACABMO C[N@H+]1CCC[C@@H](CO)CC1 57354215 171100412 /nfs/dbraw/zinc/10/04/12/171100412.db2.gz UAWKLTPGTRJWOI-MRVPVSSYSA-N 1 1 143.230 0.711 40 0 ACABMO Nc1ccc2c(N)nc[nH+]c2c1 71255758 171106755 /nfs/dbraw/zinc/10/67/55/171106755.db2.gz TUNAEQJUVKPZRK-UHFFFAOYSA-N 1 1 160.180 0.794 40 0 ACABMO CNc1ccc(CCO)c[nH+]1 72225118 171110117 /nfs/dbraw/zinc/11/01/17/171110117.db2.gz MDHDIWQFAQSQMI-UHFFFAOYSA-N 1 1 152.197 0.658 40 0 ACABMO CNc1ccc(CO)c(C)[nH+]1 72224091 171110522 /nfs/dbraw/zinc/11/05/22/171110522.db2.gz WIKVAMJXSJQGHE-UHFFFAOYSA-N 1 1 152.197 0.924 40 0 ACABMO C[N@H+]1CCC[C@@H](Cn2cc(N)cn2)C1 72350734 171111143 /nfs/dbraw/zinc/11/11/43/171111143.db2.gz ZHIVBAWKAMMQIV-SECBINFHSA-N 1 1 194.282 0.807 40 0 ACABMO C[N@H+]1CCC2=C(CCC(=O)N2)C1 82728956 171124470 /nfs/dbraw/zinc/12/44/70/171124470.db2.gz FKAFNTPBVJPRCO-UHFFFAOYSA-N 1 1 166.224 0.486 40 0 ACABMO [NH3+]C1(c2ccccn2)COC1 84328158 171131952 /nfs/dbraw/zinc/13/19/52/171131952.db2.gz JQBFKBADOCVRJL-UHFFFAOYSA-N 1 1 150.181 0.266 40 0 ACABMO C[N@H+]1CCC[C@@H](O[C@@H]2CC[NH2+]C2)C1 95097312 171136020 /nfs/dbraw/zinc/13/60/20/171136020.db2.gz XIVNNKOFRKWACO-NXEZZACHSA-N 1 1 184.283 0.459 40 0 ACABMO C[N@H+]1CCC[C@@H](OC2CC[NH2+]CC2)C1 95097316 171136367 /nfs/dbraw/zinc/13/63/67/171136367.db2.gz ZVGFNLJZYIDKRL-LLVKDONJSA-N 1 1 198.310 0.849 40 0 ACABMO C1C[N@@H+]2C[C@H](OCC3CC3)C[C@H]2CN1 96090821 171141016 /nfs/dbraw/zinc/14/10/16/171141016.db2.gz YMCBBSNMXOYLGZ-WDEREUQCSA-N 1 1 196.294 0.459 40 0 ACABMO C1C[N@H+]2C[C@H](OCC3CC3)C[C@H]2CN1 96090821 171141019 /nfs/dbraw/zinc/14/10/19/171141019.db2.gz YMCBBSNMXOYLGZ-WDEREUQCSA-N 1 1 196.294 0.459 40 0 ACABMO C1C[N@@H+]2C[C@@H](OCC3CC3)C[C@H]2CN1 96511336 171141505 /nfs/dbraw/zinc/14/15/05/171141505.db2.gz YMCBBSNMXOYLGZ-QWRGUYRKSA-N 1 1 196.294 0.459 40 0 ACABMO C1C[N@H+]2C[C@@H](OCC3CC3)C[C@H]2CN1 96511336 171141508 /nfs/dbraw/zinc/14/15/08/171141508.db2.gz YMCBBSNMXOYLGZ-QWRGUYRKSA-N 1 1 196.294 0.459 40 0 ACABMO [NH3+]C1(c2ncc(CO)[nH]2)CCC1 96509465 171141667 /nfs/dbraw/zinc/14/16/67/171141667.db2.gz XQQGPBGFOFENNT-UHFFFAOYSA-N 1 1 167.212 0.240 40 0 ACABMO CC(C)O[C@@H]1C[C@@H]2CNCC[N@@H+]2C1 96511340 171141687 /nfs/dbraw/zinc/14/16/87/171141687.db2.gz CWXZFBZXCHKUJR-NXEZZACHSA-N 1 1 184.283 0.458 40 0 ACABMO CC(C)O[C@@H]1C[C@@H]2CNCC[N@H+]2C1 96511340 171141688 /nfs/dbraw/zinc/14/16/88/171141688.db2.gz CWXZFBZXCHKUJR-NXEZZACHSA-N 1 1 184.283 0.458 40 0 ACABMO CC(C)O[C@H]1C[C@@H]2CNCC[N@@H+]2C1 96511341 171141709 /nfs/dbraw/zinc/14/17/09/171141709.db2.gz CWXZFBZXCHKUJR-ZJUUUORDSA-N 1 1 184.283 0.458 40 0 ACABMO CC(C)O[C@H]1C[C@@H]2CNCC[N@H+]2C1 96511341 171141712 /nfs/dbraw/zinc/14/17/12/171141712.db2.gz CWXZFBZXCHKUJR-ZJUUUORDSA-N 1 1 184.283 0.458 40 0 ACABMO CC(C)O[C@@H]1C[C@H]2CNCC[N@@H+]2C1 96511342 171141726 /nfs/dbraw/zinc/14/17/26/171141726.db2.gz CWXZFBZXCHKUJR-VHSXEESVSA-N 1 1 184.283 0.458 40 0 ACABMO CC(C)O[C@@H]1C[C@H]2CNCC[N@H+]2C1 96511342 171141729 /nfs/dbraw/zinc/14/17/29/171141729.db2.gz CWXZFBZXCHKUJR-VHSXEESVSA-N 1 1 184.283 0.458 40 0 ACABMO CCOC(=O)C[C@@H]([NH3+])C(F)F 96529568 171141836 /nfs/dbraw/zinc/14/18/36/171141836.db2.gz ANIRNWHKJHODFG-SCSAIBSYSA-N 1 1 167.155 0.532 40 0 ACABMO CC(C)O[C@H]1C[C@H]2CNCC[N@@H+]2C1 96511343 171141995 /nfs/dbraw/zinc/14/19/95/171141995.db2.gz CWXZFBZXCHKUJR-UWVGGRQHSA-N 1 1 184.283 0.458 40 0 ACABMO CC(C)O[C@H]1C[C@H]2CNCC[N@H+]2C1 96511343 171141996 /nfs/dbraw/zinc/14/19/96/171141996.db2.gz CWXZFBZXCHKUJR-UWVGGRQHSA-N 1 1 184.283 0.458 40 0 ACABMO C1C[N@@H+]2C[C@@H](OCC3CC3)C[C@@H]2CN1 96511335 171142072 /nfs/dbraw/zinc/14/20/72/171142072.db2.gz YMCBBSNMXOYLGZ-MNOVXSKESA-N 1 1 196.294 0.459 40 0 ACABMO C1C[N@H+]2C[C@@H](OCC3CC3)C[C@@H]2CN1 96511335 171142073 /nfs/dbraw/zinc/14/20/73/171142073.db2.gz YMCBBSNMXOYLGZ-MNOVXSKESA-N 1 1 196.294 0.459 40 0 ACABMO C1C[N@@H+]2C[C@H](OCC3CC3)C[C@@H]2CN1 96511334 171142096 /nfs/dbraw/zinc/14/20/96/171142096.db2.gz YMCBBSNMXOYLGZ-GHMZBOCLSA-N 1 1 196.294 0.459 40 0 ACABMO C1C[N@H+]2C[C@H](OCC3CC3)C[C@@H]2CN1 96511334 171142098 /nfs/dbraw/zinc/14/20/98/171142098.db2.gz YMCBBSNMXOYLGZ-GHMZBOCLSA-N 1 1 196.294 0.459 40 0 ACABMO C[N@H+]1CCc2[nH]c(=O)ccc2C1 96515765 171142119 /nfs/dbraw/zinc/14/21/19/171142119.db2.gz YMIHNICOLWKMKW-UHFFFAOYSA-N 1 1 164.208 0.363 40 0 ACABMO COC(=O)[C@H]1C[N@H+]2CCC[C@@H]2CO1 98210261 171143154 /nfs/dbraw/zinc/14/31/54/171143154.db2.gz BTQWSGIBAROLHY-HTQZYQBOSA-N 1 1 185.223 0.023 40 0 ACABMO CC1(C)OC(=[NH2+])C=C1NCCCO 6257460 171165088 /nfs/dbraw/zinc/16/50/88/171165088.db2.gz OZSUICDPDJLTQM-UHFFFAOYSA-N 1 1 184.239 0.628 40 0 ACABMO [NH3+]CC1=CN=CN2C=CC=C[C@@H]12 169748325 171165866 /nfs/dbraw/zinc/16/58/66/171165866.db2.gz BBBFQKVLALALIS-VIFPVBQESA-N 1 1 161.208 0.625 40 0 ACABMO [NH3+]CC1=CN=CN2C=CC=C[C@H]12 169748326 171166122 /nfs/dbraw/zinc/16/61/22/171166122.db2.gz BBBFQKVLALALIS-SECBINFHSA-N 1 1 161.208 0.625 40 0 ACABMO CN(C)c1[nH+]c(CO)c2ccccn12 218890184 171182373 /nfs/dbraw/zinc/18/23/73/171182373.db2.gz YYSSKHPERBKIBJ-UHFFFAOYSA-N 1 1 191.234 0.893 40 0 ACABMO C[NH+](C)[C@@H](C(N)=O)c1ccccc1 58491944 171185211 /nfs/dbraw/zinc/18/52/11/171185211.db2.gz ZKOHREWPLJVEKY-SECBINFHSA-N 1 1 178.235 0.775 40 0 ACABMO [NH3+]CC(=O)OC1CCCC1 48632245 171192814 /nfs/dbraw/zinc/19/28/14/171192814.db2.gz PFXFFCDUAZPXOZ-UHFFFAOYSA-N 1 1 143.186 0.431 40 0 ACABMO Cc1cc[nH+]c(N(C)N)c1F 199543247 171213129 /nfs/dbraw/zinc/21/31/29/171213129.db2.gz VNAPUEQNCSZWSA-UHFFFAOYSA-N 1 1 155.176 0.839 40 0 ACABMO C1CNCC[N@@H+](C[C@H]2CCOC2)C1 38087002 171216316 /nfs/dbraw/zinc/21/63/16/171216316.db2.gz WGFJRRTWIAMHMD-SNVBAGLBSA-N 1 1 184.283 0.318 40 0 ACABMO C1CNCC[N@@H+](C[C@@H]2CCOC2)C1 38087001 171216385 /nfs/dbraw/zinc/21/63/85/171216385.db2.gz WGFJRRTWIAMHMD-JTQLQIEISA-N 1 1 184.283 0.318 40 0 ACABMO CCn1nccc1CNCC[NH+](C)C 160203256 344159693 /nfs/dbraw/zinc/15/96/93/344159693.db2.gz JAWLZIZXZMBUGR-UHFFFAOYSA-N 1 1 196.298 0.554 40 0 ACABMO Cc1cc([C@H]2CNC(=O)C2)c[nH+]c1N 199782359 344362035 /nfs/dbraw/zinc/36/20/35/344362035.db2.gz OTESYLUPJMBJNV-MRVPVSSYSA-N 1 1 191.234 0.576 40 0 ACABMO CC[N@H+]1C[C@H](O)C[C@H]1C 200139651 344362935 /nfs/dbraw/zinc/36/29/35/344362935.db2.gz WZPBVXWTILVDKD-RNFRBKRXSA-N 1 1 129.203 0.461 40 0 ACABMO COC(=O)[C@H]1CC2(CC2)C[NH2+]1 215676472 344391027 /nfs/dbraw/zinc/39/10/27/344391027.db2.gz FOLZIMOUVNPNOZ-ZCFIWIBFSA-N 1 1 155.197 0.302 40 0 ACABMO CC[C@@H]1C[C@@H](O)C[N@H+]1CCF 217875173 344407538 /nfs/dbraw/zinc/40/75/38/344407538.db2.gz MXKKVEPSYNPNCA-HTQZYQBOSA-N 1 1 161.220 0.801 40 0 ACABMO CC[C@@H]1C[C@H](O)C[N@H+]1CCF 217875335 344407548 /nfs/dbraw/zinc/40/75/48/344407548.db2.gz MXKKVEPSYNPNCA-SFYZADRCSA-N 1 1 161.220 0.801 40 0 ACABMO CC[C@H]1C[C@H](O)C[N@H+]1CCOC 217874722 344407605 /nfs/dbraw/zinc/40/76/05/344407605.db2.gz OVNTVNYSCJHULR-IUCAKERBSA-N 1 1 173.256 0.478 40 0 ACABMO CC(C)[N@H+]1C[C@@H]2NCCO[C@@H]2C1 218698218 344415198 /nfs/dbraw/zinc/41/51/98/344415198.db2.gz QLOLGDLXFSSXPP-DTWKUNHWSA-N 1 1 170.256 0.067 40 0 ACABMO CC(C)N1C[C@@H]2[NH2+]CCO[C@@H]2C1 218698218 344415199 /nfs/dbraw/zinc/41/51/99/344415199.db2.gz QLOLGDLXFSSXPP-DTWKUNHWSA-N 1 1 170.256 0.067 40 0 ACABMO CCOC(=O)[C@H]1CC2(CC2)C[NH2+]1 256050887 344937652 /nfs/dbraw/zinc/93/76/52/344937652.db2.gz GWUNCPVCIYBRIV-SSDOTTSWSA-N 1 1 169.224 0.692 40 0 ACABMO CC[C@@]1(C)C[C@@]1([NH3+])C(=O)OC 256051232 344938057 /nfs/dbraw/zinc/93/80/57/344938057.db2.gz IIGPNXATCIXAKG-JGVFFNPUSA-N 1 1 157.213 0.677 40 0 ACABMO CC[C@]1(C)C[C@@]1([NH3+])C(=O)OC 256051231 344938059 /nfs/dbraw/zinc/93/80/59/344938059.db2.gz IIGPNXATCIXAKG-HTQZYQBOSA-N 1 1 157.213 0.677 40 0 ACABMO CN1C(=O)[C@H]([NH3+])[C@@]1(C)c1cccs1 256051514 344938065 /nfs/dbraw/zinc/93/80/65/344938065.db2.gz JLFQTLDGYDZUEU-IONNQARKSA-N 1 1 196.275 0.763 40 0 ACABMO CN1C(=O)[C@@H]([NH3+])[C@@]1(C)c1cccs1 256051515 344938068 /nfs/dbraw/zinc/93/80/68/344938068.db2.gz JLFQTLDGYDZUEU-VXNVDRBHSA-N 1 1 196.275 0.763 40 0 ACABMO CC[C@]1(C)C[C@@]1([NH3+])CN 256053000 344939092 /nfs/dbraw/zinc/93/90/92/344939092.db2.gz PPFBATKBRZNGPO-RNFRBKRXSA-N 1 1 128.219 0.463 40 0 ACABMO c1n[nH]c2c1CC[C@H]1C[NH2+]C[C@@H]21 257228048 344941635 /nfs/dbraw/zinc/94/16/35/344941635.db2.gz FSCBFEFTBALJCJ-POYBYMJQSA-N 1 1 163.224 0.659 40 0 ACABMO CNC(=O)c1c[nH]nc1[C@H]1CCC[NH2+]1 257267903 344941642 /nfs/dbraw/zinc/94/16/42/344941642.db2.gz MJJMHLSKGSOMDJ-SSDOTTSWSA-N 1 1 194.238 0.194 40 0 ACABMO c1n[nH]c2c1CC[C@H]1C[NH2+]C[C@H]21 257228050 344941653 /nfs/dbraw/zinc/94/16/53/344941653.db2.gz FSCBFEFTBALJCJ-XPUUQOCRSA-N 1 1 163.224 0.659 40 0 ACABMO CC(C)c1[nH+]ccn1[C@@H]1COC[C@@H]1O 306253674 345145359 /nfs/dbraw/zinc/14/53/59/345145359.db2.gz KUACLYJQEWHOFB-BDAKNGLRSA-N 1 1 196.250 0.939 40 0 ACABMO CC(C)c1[nH+]ccn1[C@H]1COC[C@H]1O 306253675 345145554 /nfs/dbraw/zinc/14/55/54/345145554.db2.gz KUACLYJQEWHOFB-DTWKUNHWSA-N 1 1 196.250 0.939 40 0 ACABMO CCn1cc(-c2noc(C[NH3+])n2)cn1 409421776 346678457 /nfs/dbraw/zinc/67/84/57/346678457.db2.gz JHGJGMFHZLAMID-UHFFFAOYSA-N 1 1 193.210 0.412 40 0 ACABMO C[C@@H]1CC[C@@H]2[NH2+]CCN[C@@H]2C1 19366110 351389614 /nfs/dbraw/zinc/38/96/14/351389614.db2.gz GMSZNXUWXJEGNT-HRDYMLBCSA-N 1 1 154.257 0.736 40 0 ACABMO O[C@H]1CCC[N@@H+](CCn2cccn2)C1 49572739 351547602 /nfs/dbraw/zinc/54/76/02/351547602.db2.gz RHRYLZARNVZMTK-JTQLQIEISA-N 1 1 195.266 0.340 40 0 ACABMO Cc1cc[nH+]c(N2CC[C@H](O)C2)c1 61707404 325604363 /nfs/dbraw/zinc/60/43/63/325604363.db2.gz OLQDNNYXSSLBQJ-VIFPVBQESA-N 1 1 178.235 0.961 40 0 ACABMO Cc1cc[nH+]c(N2CC[C@@H](O)C2)c1 61707405 325604412 /nfs/dbraw/zinc/60/44/12/325604412.db2.gz OLQDNNYXSSLBQJ-SECBINFHSA-N 1 1 178.235 0.961 40 0 ACABMO Cn1nc(N)cc1C[NH+](C)C 257866228 325637436 /nfs/dbraw/zinc/63/74/36/325637436.db2.gz DHEINHAUYGHBFJ-UHFFFAOYSA-N 1 1 154.217 0.064 40 0 ACABMO c1cc(C2=[NH+]CCN2)co1 152432 342928194 /nfs/dbraw/zinc/92/81/94/342928194.db2.gz OUFQQOBXUHXSPB-UHFFFAOYSA-N 1 1 136.154 0.629 40 0 ACABMO CN(C)C(=O)NC1([NH+](C)C)CC1 1567070 342947911 /nfs/dbraw/zinc/94/79/11/342947911.db2.gz WIXPGKQZAWEYEN-UHFFFAOYSA-N 1 1 171.244 0.309 40 0 ACABMO C[N@H+]1[C@@H]2CC[C@@H](O)[C@H]1CC2 1585379 342949337 /nfs/dbraw/zinc/94/93/37/342949337.db2.gz MPWKJKJYJHDFLV-XLPZGREQSA-N 1 1 141.214 0.604 40 0 ACABMO Cc1[nH+]cc2c[n+]([O-])ccn12 1615060 342952390 /nfs/dbraw/zinc/95/23/90/342952390.db2.gz LJUMTPTYRJUYBR-UHFFFAOYSA-N 1 1 149.153 0.276 40 0 ACABMO CCC[N@@H+](C)C[C@H](C)O 1634197 342953391 /nfs/dbraw/zinc/95/33/91/342953391.db2.gz BZNXFCSZEDRKMY-ZETCQYMHSA-N 1 1 131.219 0.709 40 0 ACABMO CN(C)c1cc[nH+]c(N(C)C)n1 1677581 342957139 /nfs/dbraw/zinc/95/71/39/342957139.db2.gz FUZLRTGGPPIBJQ-UHFFFAOYSA-N 1 1 166.228 0.609 40 0 ACABMO CN(C)C(=O)O[C@H]1CCC[N@@H+](C)C1 1693000 342959416 /nfs/dbraw/zinc/95/94/16/342959416.db2.gz AOZLXUSJCLULOD-QMMMGPOBSA-N 1 1 186.255 0.779 40 0 ACABMO C[N@H+]1CC[C@]2(O)OCCC[C@@H]2C1 1706740 342960834 /nfs/dbraw/zinc/96/08/34/342960834.db2.gz KFMITKWTVILOJC-BDAKNGLRSA-N 1 1 171.240 0.437 40 0 ACABMO C[N@H+]1C[C@@H]2CC[C@H](C1)C2O 1706457 342961036 /nfs/dbraw/zinc/96/10/36/342961036.db2.gz KIASKTGTUFTIIV-DHBOJHSNSA-N 1 1 141.214 0.319 40 0 ACABMO CCC(=O)NC[NH+](C)C 1717654 342962075 /nfs/dbraw/zinc/96/20/75/342962075.db2.gz MEDQZZBFXFAQDO-UHFFFAOYSA-N 1 1 130.191 0.032 40 0 ACABMO C[NH+](C)C[C@H]1CCC[N@@H+](C)C1 1717647 342962115 /nfs/dbraw/zinc/96/21/15/342962115.db2.gz GVJZPPQKBCDATF-SECBINFHSA-N 1 1 156.273 0.890 40 0 ACABMO CN1CCC[C@H](C[NH+](C)C)C1 1717647 342962118 /nfs/dbraw/zinc/96/21/18/342962118.db2.gz GVJZPPQKBCDATF-SECBINFHSA-N 1 1 156.273 0.890 40 0 ACABMO C[N@@H+]1[C@H]2CCCC[C@@H]1CNC(=O)C2 1722054 342962309 /nfs/dbraw/zinc/96/23/09/342962309.db2.gz ZBIIIQFQVYILOR-DTWKUNHWSA-N 1 1 182.267 0.749 40 0 ACABMO CC(C)[N@H+]1CC[C@@H]1CO 1722213 342962384 /nfs/dbraw/zinc/96/23/84/342962384.db2.gz IPBIHRCLFOORQI-SSDOTTSWSA-N 1 1 129.203 0.461 40 0 ACABMO C[N@@H+]1[C@H]2CCC[C@@H]1CNC(=O)C2 1722029 342962499 /nfs/dbraw/zinc/96/24/99/342962499.db2.gz DHKKBHBCCBNHNA-JGVFFNPUSA-N 1 1 168.240 0.359 40 0 ACABMO C[NH+](C)CSCCO 1733724 342962964 /nfs/dbraw/zinc/96/29/64/342962964.db2.gz PSXQPTBGOQHFNP-UHFFFAOYSA-N 1 1 135.232 0.231 40 0 ACABMO C[NH+](C)P1OCCO1 1737332 342963435 /nfs/dbraw/zinc/96/34/35/342963435.db2.gz HVISNWPSAWHOMX-UHFFFAOYSA-N 1 1 135.103 0.822 40 0 ACABMO C[N@H+]1[C@H]2CC[C@@H]1CC(C)(O)C2 1854990 342965233 /nfs/dbraw/zinc/96/52/33/342965233.db2.gz CELYWWIEPXTVDS-JVHMLUBASA-N 1 1 155.241 0.994 40 0 ACABMO CN(C)C1=[NH+]C1(C)C 1872110 342965406 /nfs/dbraw/zinc/96/54/06/342965406.db2.gz OQEINIBVOPRVOG-UHFFFAOYSA-N 1 1 112.176 0.739 40 0 ACABMO CCC[N@@H+](C)C[C@@H](C)O 2041885 342968987 /nfs/dbraw/zinc/96/89/87/342968987.db2.gz BZNXFCSZEDRKMY-SSDOTTSWSA-N 1 1 131.219 0.709 40 0 ACABMO CCC[N@@H+](C)CCO 2041889 342969092 /nfs/dbraw/zinc/96/90/92/342969092.db2.gz GVFZJCJJUNBFNM-UHFFFAOYSA-N 1 1 117.192 0.321 40 0 ACABMO CC[C@H](C)[N@@H+](C)CCO 2044299 342969445 /nfs/dbraw/zinc/96/94/45/342969445.db2.gz WGZSNQQEBQLUIN-ZETCQYMHSA-N 1 1 131.219 0.709 40 0 ACABMO C[N@H+]1[C@@H]2C=C[C@H]1CC(O)C2 2389808 342971831 /nfs/dbraw/zinc/97/18/31/342971831.db2.gz GXSKBBRWKUAYEJ-DHBOJHSNSA-N 1 1 139.198 0.380 40 0 ACABMO C[C@H]1C[N@@H+](C)[C@H](C)C[C@@H]1O 2565741 342977179 /nfs/dbraw/zinc/97/71/79/342977179.db2.gz ZMPIXCGEZCZGGJ-RNJXMRFFSA-N 1 1 143.230 0.707 40 0 ACABMO C[C@H]1C[N@@H+](C)[C@@H](C)C[C@@H]1O 2586618 342979281 /nfs/dbraw/zinc/97/92/81/342979281.db2.gz ZMPIXCGEZCZGGJ-FXQIFTODSA-N 1 1 143.230 0.707 40 0 ACABMO C[N@@H+]1C[C@H]2[C@@H]3CC[C@@H](O3)[C@@H]2C1 3096645 342980501 /nfs/dbraw/zinc/98/05/01/342980501.db2.gz STWMHVVDPXYBBX-BGZDPUMWSA-N 1 1 153.225 0.725 40 0 ACABMO C[N@H+]1CC[C@@]2(O)OCCC[C@@H]2C1 4428999 342991724 /nfs/dbraw/zinc/99/17/24/342991724.db2.gz KFMITKWTVILOJC-RKDXNWHRSA-N 1 1 171.240 0.437 40 0 ACABMO CN1CCC[C@@H](C[NH+](C)C)C1 4962010 342996855 /nfs/dbraw/zinc/99/68/55/342996855.db2.gz GVJZPPQKBCDATF-VIFPVBQESA-N 1 1 156.273 0.890 40 0 ACABMO C[C@H]1[NH2+]Cc2c(N)ncnc21 4823111 342996282 /nfs/dbraw/zinc/99/62/82/342996282.db2.gz PTVQCMGWHUOTOQ-SCSAIBSYSA-N 1 1 150.185 0.223 40 0 ACABMO C[N@H+]1CC[C@@H]2CCCCN2C(=O)C1 4962037 342996971 /nfs/dbraw/zinc/99/69/71/342996971.db2.gz CCYDMFCUIVNTNW-VIFPVBQESA-N 1 1 182.267 0.703 40 0 ACABMO CN1C[C@@H]2CC[C@H](CC1=O)[N@H+]2C 4973107 342997322 /nfs/dbraw/zinc/99/73/22/342997322.db2.gz HNDXTHOYSWHZEI-SFYZADRCSA-N 1 1 168.240 0.311 40 0 ACABMO CC(C)[N@H+]1CC[C@H]1CO 4982855 342997355 /nfs/dbraw/zinc/99/73/55/342997355.db2.gz IPBIHRCLFOORQI-ZETCQYMHSA-N 1 1 129.203 0.461 40 0 ACABMO C[C@H]1[C@@H](O)C[N@H+]1C(C)(C)C 5105209 342998625 /nfs/dbraw/zinc/99/86/25/342998625.db2.gz XIKNVZCYMOPOSS-BQBZGAKWSA-N 1 1 143.230 0.850 40 0 ACABMO CCC[N@H+](C[C@H](C)O)C[C@@H](C)O 6757289 343016551 /nfs/dbraw/zinc/01/65/51/343016551.db2.gz VSUZYIMAWHNPOP-DTORHVGOSA-N 1 1 175.272 0.460 40 0 ACABMO CC(C)Oc1ccc(NN)[nH+]n1 11920603 343027048 /nfs/dbraw/zinc/02/70/48/343027048.db2.gz FXKANDWBDARDBX-UHFFFAOYSA-N 1 1 168.200 0.549 40 0 ACABMO CCc1c[nH+]c(N)nc1N 12344009 343028802 /nfs/dbraw/zinc/02/88/02/343028802.db2.gz FBWGRMITXCRRGD-UHFFFAOYSA-N 1 1 138.174 0.203 40 0 ACABMO COC(=O)[C@H]1C[N@H+]2CC[C@@H]1C2 13884430 343037654 /nfs/dbraw/zinc/03/76/54/343037654.db2.gz LVBCACDXSOCLCG-RQJHMYQMSA-N 1 1 155.197 0.111 40 0 ACABMO COC(=O)[C@@]12CCC[N@@H+](CC1)C2 13824101 343037777 /nfs/dbraw/zinc/03/77/77/343037777.db2.gz VKAXQCQHGFANDY-VIFPVBQESA-N 1 1 169.224 0.645 40 0 ACABMO C[N@H+]1CC[C@@H](O)[C@@H]2CCC[C@@H]21 14943773 343040260 /nfs/dbraw/zinc/04/02/60/343040260.db2.gz SYOFKZCZCYMACF-HRDYMLBCSA-N 1 1 155.241 0.852 40 0 ACABMO CCCC[N@H+](C[C@H](C)O)C[C@@H](C)O 16638706 343044143 /nfs/dbraw/zinc/04/41/43/343044143.db2.gz UMXUEZVHHYJJQP-AOOOYVTPSA-N 1 1 189.299 0.850 40 0 ACABMO C[N@@H+](CCNN)Cc1ccccc1 19167031 343051620 /nfs/dbraw/zinc/05/16/20/343051620.db2.gz NXIOUCKZOJSWKI-UHFFFAOYSA-N 1 1 179.267 0.582 40 0 ACABMO C[NH+](C)CN1CCCC1=O 19203836 343052124 /nfs/dbraw/zinc/05/21/24/343052124.db2.gz YSYKIOUQYSXIPZ-UHFFFAOYSA-N 1 1 142.202 0.128 40 0 ACABMO CN1CC[C@H]2CC[C@@H](C1)[N@H+]2C 19366555 343053343 /nfs/dbraw/zinc/05/33/43/343053343.db2.gz BBPCNOYGLKGKGV-BDAKNGLRSA-N 1 1 154.257 0.785 40 0 ACABMO CN1[C@H]2CC[C@@H]1CC[N@@H+](C)C2 19366555 343053344 /nfs/dbraw/zinc/05/33/44/343053344.db2.gz BBPCNOYGLKGKGV-BDAKNGLRSA-N 1 1 154.257 0.785 40 0 ACABMO CN1[C@H]2CC[C@@H]1CC[N@H+](C)C2 19366555 343053346 /nfs/dbraw/zinc/05/33/46/343053346.db2.gz BBPCNOYGLKGKGV-BDAKNGLRSA-N 1 1 154.257 0.785 40 0 ACABMO CCC[N@H+]1CCN(CCO)C[C@@H]1C 19366402 343053362 /nfs/dbraw/zinc/05/33/62/343053362.db2.gz DIMGKEGPKQTOAP-JTQLQIEISA-N 1 1 186.299 0.395 40 0 ACABMO CC1(C)[C@@H]2CC[C@@]([NH3+])(C2)[C@@H]1N 19367617 343053374 /nfs/dbraw/zinc/05/33/74/343053374.db2.gz QBNSDCDYOGZSDP-ZXFLCMHBSA-N 1 1 154.257 0.851 40 0 ACABMO C[N@@H+]1CCN[C@H]2CCCC[C@@H]21 19365562 343053405 /nfs/dbraw/zinc/05/34/05/343053405.db2.gz YKNDCKWOYKGTBO-IUCAKERBSA-N 1 1 154.257 0.833 40 0 ACABMO C[N@@H+]1CCN[C@@H]2CCCC[C@@H]21 19365570 343053459 /nfs/dbraw/zinc/05/34/59/343053459.db2.gz YKNDCKWOYKGTBO-BDAKNGLRSA-N 1 1 154.257 0.833 40 0 ACABMO C[N@H+]1CCN[C@@H]2CCCC[C@@H]21 19365570 343053460 /nfs/dbraw/zinc/05/34/60/343053460.db2.gz YKNDCKWOYKGTBO-BDAKNGLRSA-N 1 1 154.257 0.833 40 0 ACABMO C[NH+](C)C[C@H]1[C@@H](O)C2CCN1CC2 19366216 343053499 /nfs/dbraw/zinc/05/34/99/343053499.db2.gz QCSQYKDYQANCJV-UWVGGRQHSA-N 1 1 184.283 0.003 40 0 ACABMO C[NH+](C)C[C@@H]1[C@@H](O)C2CCN1CC2 19366217 343053588 /nfs/dbraw/zinc/05/35/88/343053588.db2.gz QCSQYKDYQANCJV-ZJUUUORDSA-N 1 1 184.283 0.003 40 0 ACABMO C[NH+](C)C[C@H]1[C@H](O)C2CCN1CC2 19366219 343053602 /nfs/dbraw/zinc/05/36/02/343053602.db2.gz QCSQYKDYQANCJV-VHSXEESVSA-N 1 1 184.283 0.003 40 0 ACABMO CN1CCC[C@H]1C[N@H+]1CCC[C@@H]1CO 19418817 343054791 /nfs/dbraw/zinc/05/47/91/343054791.db2.gz VAUQXPBOGCJNHH-WDEREUQCSA-N 1 1 198.310 0.537 40 0 ACABMO C[N@@H+]1CCC[C@H]1CN1CCC[C@@H]1CO 19418817 343054792 /nfs/dbraw/zinc/05/47/92/343054792.db2.gz VAUQXPBOGCJNHH-WDEREUQCSA-N 1 1 198.310 0.537 40 0 ACABMO C[N@H+]1CCC[C@H]1CN1CCC[C@@H]1CO 19418817 343054794 /nfs/dbraw/zinc/05/47/94/343054794.db2.gz VAUQXPBOGCJNHH-WDEREUQCSA-N 1 1 198.310 0.537 40 0 ACABMO CN1CCC[C@@H]1C[N@H+]1CCC[C@@H]1CO 19418815 343054822 /nfs/dbraw/zinc/05/48/22/343054822.db2.gz VAUQXPBOGCJNHH-GHMZBOCLSA-N 1 1 198.310 0.537 40 0 ACABMO C[N@@H+]1CCC[C@@H]1CN1CCC[C@@H]1CO 19418815 343054824 /nfs/dbraw/zinc/05/48/24/343054824.db2.gz VAUQXPBOGCJNHH-GHMZBOCLSA-N 1 1 198.310 0.537 40 0 ACABMO C[N@H+]1CCC[C@@H]1CN1CCC[C@@H]1CO 19418815 343054825 /nfs/dbraw/zinc/05/48/25/343054825.db2.gz VAUQXPBOGCJNHH-GHMZBOCLSA-N 1 1 198.310 0.537 40 0 ACABMO C[NH+]1CCN(C(=O)C2CC2)CC1 19681164 343058068 /nfs/dbraw/zinc/05/80/68/343058068.db2.gz SNEVDKGEMJSGQL-UHFFFAOYSA-N 1 1 168.240 0.170 40 0 ACABMO CNC(=O)c1cc([C@H]2CCC[NH2+]2)n[nH]1 19686743 343058431 /nfs/dbraw/zinc/05/84/31/343058431.db2.gz UNZSVINSQLJLNP-ZCFIWIBFSA-N 1 1 194.238 0.194 40 0 ACABMO Cc1cn[nH]c1[C@H]1CC[NH2+]C1 19686665 343058495 /nfs/dbraw/zinc/05/84/95/343058495.db2.gz XEHSFEDCKMOLGE-ZETCQYMHSA-N 1 1 151.213 0.795 40 0 ACABMO Cc1cn[nH]c1[C@@H]1CC[NH2+]C1 19686663 343058554 /nfs/dbraw/zinc/05/85/54/343058554.db2.gz XEHSFEDCKMOLGE-SSDOTTSWSA-N 1 1 151.213 0.795 40 0 ACABMO CCCN1C[C@@H]2C[NH2+]C[C@@H](C2)C1 19723319 343059062 /nfs/dbraw/zinc/05/90/62/343059062.db2.gz VBFYEJDOFOJPRM-AOOOYVTPSA-N 1 1 168.284 0.938 40 0 ACABMO CCC[N@H+]1CCC[C@H]1CN 19843293 343061790 /nfs/dbraw/zinc/06/17/90/343061790.db2.gz TZFATUOLQKYADA-QMMMGPOBSA-N 1 1 142.246 0.820 40 0 in-vitro ACABMO CCC[N@H+]1CCC[C@@H]1CN 19843292 343061874 /nfs/dbraw/zinc/06/18/74/343061874.db2.gz TZFATUOLQKYADA-MRVPVSSYSA-N 1 1 142.246 0.820 40 0 ACABMO CC[C@H](C)[C@H]([NH3+])CN1CCN(C)CC1 19852483 343062722 /nfs/dbraw/zinc/06/27/22/343062722.db2.gz DMLCLPBZYXTHDG-WDEREUQCSA-N 1 1 199.342 0.607 40 0 ACABMO Cn1cc(CNCC[NH+](C)C)cn1 20074878 343067303 /nfs/dbraw/zinc/06/73/03/343067303.db2.gz XCYKHMYQICFPPU-UHFFFAOYSA-N 1 1 182.271 0.071 40 0 ACABMO CC(C)N1CCC([NH2+]CCO)CC1 20305906 343071111 /nfs/dbraw/zinc/07/11/11/343071111.db2.gz FZNXJSJBRBKLOE-UHFFFAOYSA-N 1 1 186.299 0.441 40 0 ACABMO CCCN1CCC([NH2+]CCO)CC1 20305922 343071307 /nfs/dbraw/zinc/07/13/07/343071307.db2.gz YLMLJMORDWSMSO-UHFFFAOYSA-N 1 1 186.299 0.443 40 0 ACABMO CCc1nnc(SCC[NH3+])[nH]1 20396679 343072824 /nfs/dbraw/zinc/07/28/24/343072824.db2.gz FRQXYCUTTQKYMI-UHFFFAOYSA-N 1 1 172.257 0.418 40 0 ACABMO CCc1n[nH]c(SCC[NH3+])n1 20396679 343072826 /nfs/dbraw/zinc/07/28/26/343072826.db2.gz FRQXYCUTTQKYMI-UHFFFAOYSA-N 1 1 172.257 0.418 40 0 ACABMO C[N@H+]1[C@H]2CC[C@@H]1CC([NH3+])(C(=O)[O-])C2 20524119 343074220 /nfs/dbraw/zinc/07/42/20/343074220.db2.gz GTHGYQQMJSFMJK-AVSFMBPQSA-N 1 1 184.239 0.025 40 0 ACABMO Cc1c[nH+]c(N)c(O)c1F 21981848 343076753 /nfs/dbraw/zinc/07/67/53/343076753.db2.gz HGWDBYSJCQGLEB-UHFFFAOYSA-N 1 1 142.133 0.817 40 0 ACABMO C[C@]([NH3+])(CN)c1ccccc1 22043005 343078149 /nfs/dbraw/zinc/07/81/49/343078149.db2.gz QWTBDURSHGHHTA-VIFPVBQESA-N 1 1 150.225 0.819 40 0 in-vitro ACABMO CC[C@H](C(=O)OC)[NH+](C)C 22123145 343079249 /nfs/dbraw/zinc/07/92/49/343079249.db2.gz BRBDXQKDWYTBSM-ZCFIWIBFSA-N 1 1 145.202 0.500 40 0 ACABMO C[C@H]1CC[C@@H]2[NH2+]CCN[C@@H]2C1 22579474 343081616 /nfs/dbraw/zinc/08/16/16/343081616.db2.gz GMSZNXUWXJEGNT-XHNCKOQMSA-N 1 1 154.257 0.736 40 0 ACABMO Cn1nc(C[NH+](C)C)cc1N 26511964 343089152 /nfs/dbraw/zinc/08/91/52/343089152.db2.gz NSPYWSNPROLRSK-UHFFFAOYSA-N 1 1 154.217 0.064 40 0 ACABMO CCc1c(N)n[nH]c1C[NH+](C)C 26511477 343089242 /nfs/dbraw/zinc/08/92/42/343089242.db2.gz CWMLGHPNTRQRSQ-UHFFFAOYSA-N 1 1 168.244 0.616 40 0 ACABMO C[NH+](C)Cc1cc(N)n[nH]1 26511515 343089341 /nfs/dbraw/zinc/08/93/41/343089341.db2.gz OUPDPRBBXCQCRZ-UHFFFAOYSA-N 1 1 140.190 0.054 40 0 ACABMO C[C@H]1CNCC(C)(C)[NH2+]1 26899106 343090680 /nfs/dbraw/zinc/09/06/80/343090680.db2.gz MQPNPEQMWQTSAR-LURJTMIESA-N 1 1 128.219 0.346 40 0 ACABMO CCc1ncc(CO)[nH]1 26895972 343090766 /nfs/dbraw/zinc/09/07/66/343090766.db2.gz FTWATMWYBQVYGG-UHFFFAOYSA-N 1 1 126.159 0.464 40 0 ACABMO C[C@H]1C[N@H+](C[C@@H](C)O)C[C@@H](C)O1 31343264 343093168 /nfs/dbraw/zinc/09/31/68/343093168.db2.gz VTTSSRXYYVVNLI-HLTSFMKQSA-N 1 1 173.256 0.476 40 0 ACABMO Cc1cc(N)[nH+]cc1CO 34049594 343108899 /nfs/dbraw/zinc/10/88/99/343108899.db2.gz PTMCCVMDENZESW-UHFFFAOYSA-N 1 1 138.170 0.465 40 0 ACABMO C[N@H+]1CCC(=O)C(C)(C)C1 34088272 343110106 /nfs/dbraw/zinc/11/01/06/343110106.db2.gz BUZZQQKKBCQHIH-UHFFFAOYSA-N 1 1 141.214 0.917 40 0 ACABMO C[C@H]1C[C@H](O)C[N@H+]1C 34134464 343111770 /nfs/dbraw/zinc/11/17/70/343111770.db2.gz CIOLSWLKRIJZQO-WDSKDSINSA-N 1 1 115.176 0.071 40 0 ACABMO C[C@H]1C[C@@H](O)C[N@H+]1C 34134468 343111831 /nfs/dbraw/zinc/11/18/31/343111831.db2.gz CIOLSWLKRIJZQO-NTSWFWBYSA-N 1 1 115.176 0.071 40 0 ACABMO C[N@H+]1CCC[C@H](COCCO)C1 34165099 343112568 /nfs/dbraw/zinc/11/25/68/343112568.db2.gz ILWHAILPCFDMRB-VIFPVBQESA-N 1 1 173.256 0.337 40 0 ACABMO C[N@@H+]1CCN[C@@H]2CCCC[C@H]21 34188977 343112888 /nfs/dbraw/zinc/11/28/88/343112888.db2.gz YKNDCKWOYKGTBO-RKDXNWHRSA-N 1 1 154.257 0.833 40 0 ACABMO C[N@H+]1CCN[C@@H]2CCCC[C@H]21 34188977 343112890 /nfs/dbraw/zinc/11/28/90/343112890.db2.gz YKNDCKWOYKGTBO-RKDXNWHRSA-N 1 1 154.257 0.833 40 0 ACABMO C[N@@H+]1[C@@H]2CCNC[C@H]1CC2 34200078 343113392 /nfs/dbraw/zinc/11/33/92/343113392.db2.gz NRCDIJJTFDJACX-JGVFFNPUSA-N 1 1 140.230 0.443 40 0 ACABMO C[N@H+]1[C@@H]2CCNC[C@H]1CC2 34200078 343113393 /nfs/dbraw/zinc/11/33/93/343113393.db2.gz NRCDIJJTFDJACX-JGVFFNPUSA-N 1 1 140.230 0.443 40 0 ACABMO CN1C(=O)[C@H]([NH3+])[C@@H]1c1ccccc1 34223867 343113998 /nfs/dbraw/zinc/11/39/98/343113998.db2.gz WSZGYCUJTYMCTB-BDAKNGLRSA-N 1 1 176.219 0.527 40 0 ACABMO CN1C(=O)[C@H]([NH3+])[C@H]1c1ccccc1 34223866 343114013 /nfs/dbraw/zinc/11/40/13/343114013.db2.gz WSZGYCUJTYMCTB-RKDXNWHRSA-N 1 1 176.219 0.527 40 0 ACABMO CN1C(=O)[C@@H]([NH3+])[C@H]1c1ccccc1 34223864 343114153 /nfs/dbraw/zinc/11/41/53/343114153.db2.gz WSZGYCUJTYMCTB-DTWKUNHWSA-N 1 1 176.219 0.527 40 0 ACABMO CN1C(=O)[C@@H]([NH3+])[C@@H]1c1ccccc1 34223865 343114196 /nfs/dbraw/zinc/11/41/96/343114196.db2.gz WSZGYCUJTYMCTB-IUCAKERBSA-N 1 1 176.219 0.527 40 0 ACABMO C[C@](N)(C[NH3+])Cc1ccccc1 34321052 343116299 /nfs/dbraw/zinc/11/62/99/343116299.db2.gz GESDOWMVVXJZGL-SNVBAGLBSA-N 1 1 164.252 0.905 40 0 ACABMO C[NH+](C)Cc1cc[nH]n1 34368841 343117349 /nfs/dbraw/zinc/11/73/49/343117349.db2.gz LLKOZMHYQAXSJG-UHFFFAOYSA-N 1 1 125.175 0.471 40 0 in-vitro ACABMO CC1(CNC(=O)C(F)(F)F)C[NH2+]C1 34384384 343117813 /nfs/dbraw/zinc/11/78/13/343117813.db2.gz ZOIQJZVIPUHRPI-UHFFFAOYSA-N 1 1 196.172 0.274 40 0 ACABMO C[C@H]1C[C@H](O)CC[N@H+]1C 34411878 343118496 /nfs/dbraw/zinc/11/84/96/343118496.db2.gz MECORNNOSYQMOX-NKWVEPMBSA-N 1 1 129.203 0.461 40 0 ACABMO C[C@H]1C[C@@H](O)CC[N@H+]1C 34411880 343118601 /nfs/dbraw/zinc/11/86/01/343118601.db2.gz MECORNNOSYQMOX-BQBZGAKWSA-N 1 1 129.203 0.461 40 0 ACABMO C[NH+](C)CC(=O)Nc1cccnc1 34413890 343118967 /nfs/dbraw/zinc/11/89/67/343118967.db2.gz GBVFBLISANEDJW-UHFFFAOYSA-N 1 1 179.223 0.582 40 0 ACABMO C[N@@H+](CCO)Cc1ccncc1 35141305 343128870 /nfs/dbraw/zinc/12/88/70/343128870.db2.gz MOQJZPZRWNLSFK-UHFFFAOYSA-N 1 1 166.224 0.506 40 0 ACABMO CC(C)N1CC[NH+](CCCO)CC1 35247931 343130690 /nfs/dbraw/zinc/13/06/90/343130690.db2.gz RZUVZJCXTHNTJQ-UHFFFAOYSA-N 1 1 186.299 0.395 40 0 ACABMO C[N@H+]1C[C@@H]2CCC[C@H](C1)C2O 35567307 343133293 /nfs/dbraw/zinc/13/32/93/343133293.db2.gz GTSORJFWHKEXQH-JVHMLUBASA-N 1 1 155.241 0.709 40 0 ACABMO Cc1ccc([C@@H]([NH3+])CN)cc1 35677077 343136614 /nfs/dbraw/zinc/13/66/14/343136614.db2.gz AQZSWECURAKYOG-VIFPVBQESA-N 1 1 150.225 0.954 40 0 ACABMO Cc1ccc([C@H]([NH3+])CN)cc1 35677076 343136790 /nfs/dbraw/zinc/13/67/90/343136790.db2.gz AQZSWECURAKYOG-SECBINFHSA-N 1 1 150.225 0.954 40 0 ACABMO Cc1cccc([C@H]([NH3+])CN)c1 35677072 343136881 /nfs/dbraw/zinc/13/68/81/343136881.db2.gz KSGIWSUMFUGARX-SECBINFHSA-N 1 1 150.225 0.954 40 0 ACABMO C[N@@H+](CCO)Cc1ccco1 35716406 343136987 /nfs/dbraw/zinc/13/69/87/343136987.db2.gz IOZBNKPLJBTBQQ-UHFFFAOYSA-N 1 1 155.197 0.704 40 0 ACABMO CN(C)CCC[NH2+]C1CCOCC1 36304070 343143427 /nfs/dbraw/zinc/14/34/27/343143427.db2.gz CFBLKFITLCTLSU-UHFFFAOYSA-N 1 1 186.299 0.707 40 0 ACABMO C[N@@H+](CCO)Cc1ccccn1 36778490 343150006 /nfs/dbraw/zinc/15/00/06/343150006.db2.gz XCNAIYLRHXGKQM-UHFFFAOYSA-N 1 1 166.224 0.506 40 0 ACABMO CCC[C@@H]([NH3+])CN1CCN(CC)CC1 36873581 343152317 /nfs/dbraw/zinc/15/23/17/343152317.db2.gz RJKMEWBJZSXKGY-LLVKDONJSA-N 1 1 199.342 0.751 40 0 ACABMO CCC[C@H]([NH3+])CN1CCN(CC)CC1 36873580 343152348 /nfs/dbraw/zinc/15/23/48/343152348.db2.gz RJKMEWBJZSXKGY-NSHDSACASA-N 1 1 199.342 0.751 40 0 ACABMO Cn1nccc1CNCC[NH+](C)C 36901020 343153778 /nfs/dbraw/zinc/15/37/78/343153778.db2.gz UFLMFJYCHIDKMM-UHFFFAOYSA-N 1 1 182.271 0.071 40 0 ACABMO C[C@H]1C[C@H]([NH2+]CCO)[C@H](C)CN1C 36908510 343154353 /nfs/dbraw/zinc/15/43/53/343154353.db2.gz BWJLFQKKMQMOMN-UTLUCORTSA-N 1 1 186.299 0.297 40 0 ACABMO C[C@H]1C[C@@H]([NH2+]CCO)[C@H](C)CN1C 36908512 343154388 /nfs/dbraw/zinc/15/43/88/343154388.db2.gz BWJLFQKKMQMOMN-KXUCPTDWSA-N 1 1 186.299 0.297 40 0 ACABMO CCCN(C)C[C@H](C)[NH3+] 37098252 343159579 /nfs/dbraw/zinc/15/95/79/343159579.db2.gz QGXSBFUWZBLUNP-ZETCQYMHSA-N 1 1 130.235 0.675 40 0 ACABMO CCC[N@H+](C)C[C@H](C)N 37098252 343159582 /nfs/dbraw/zinc/15/95/82/343159582.db2.gz QGXSBFUWZBLUNP-ZETCQYMHSA-N 1 1 130.235 0.675 40 0 ACABMO CCC[N@@H+](C)C[C@H](C)N 37098252 343159583 /nfs/dbraw/zinc/15/95/83/343159583.db2.gz QGXSBFUWZBLUNP-ZETCQYMHSA-N 1 1 130.235 0.675 40 0 ACABMO C[N@@H+](CCO)Cc1cccnc1 37117142 343160434 /nfs/dbraw/zinc/16/04/34/343160434.db2.gz AONUOBNHKYQJIO-UHFFFAOYSA-N 1 1 166.224 0.506 40 0 ACABMO CC(C)[NH2+]C[C@@H]1CCN(C)C1 37484720 343171437 /nfs/dbraw/zinc/17/14/37/343171437.db2.gz KESXBNPKVZCWSP-VIFPVBQESA-N 1 1 156.273 0.936 40 0 ACABMO CC(C)[NH2+]C[C@H]1CCN(C)C1 37484721 343171528 /nfs/dbraw/zinc/17/15/28/343171528.db2.gz KESXBNPKVZCWSP-SECBINFHSA-N 1 1 156.273 0.936 40 0 ACABMO C[C@H](O)C[N@H+]1CCCN(C)CC1 37693786 343175394 /nfs/dbraw/zinc/17/53/94/343175394.db2.gz JYYZLOILTFDDRF-VIFPVBQESA-N 1 1 172.272 0.005 40 0 ACABMO C[NH+](C)C12CCN(CC1)CC2 38886835 343191925 /nfs/dbraw/zinc/19/19/25/343191925.db2.gz GTAYPLPQPVBSCV-UHFFFAOYSA-N 1 1 154.257 0.786 40 0 ACABMO CCc1nc(N)cc(C)[nH+]1 39053301 343194320 /nfs/dbraw/zinc/19/43/20/343194320.db2.gz MKKZJLALSXXPJP-UHFFFAOYSA-N 1 1 137.186 0.930 40 0 ACABMO CC[C@H]1C[N@H+](C)C[C@H](O)O1 39058913 343195173 /nfs/dbraw/zinc/19/51/73/343195173.db2.gz RWJXWCCWUUKXFX-NKWVEPMBSA-N 1 1 145.202 0.045 40 0 ACABMO CC[C@H]1C[N@@H+](C)C[C@H](O)O1 39058913 343195175 /nfs/dbraw/zinc/19/51/75/343195175.db2.gz RWJXWCCWUUKXFX-NKWVEPMBSA-N 1 1 145.202 0.045 40 0 ACABMO CNC(=O)[C@H]1CCC[N@@H+](C)C1 39065045 343195960 /nfs/dbraw/zinc/19/59/60/343195960.db2.gz RSKNMFIKJMDLHO-ZETCQYMHSA-N 1 1 156.229 0.074 40 0 ACABMO C[C@H]([NH3+])C(=O)OCC1CCC1 39072912 343196230 /nfs/dbraw/zinc/19/62/30/343196230.db2.gz WHCXJHSQQKXKSX-LURJTMIESA-N 1 1 157.213 0.677 40 0 ACABMO C[C@]1([NH3+])CCC[C@H]1N 39406866 343211836 /nfs/dbraw/zinc/21/18/36/343211836.db2.gz LZCZJOQIFNWYCU-RITPCOANSA-N 1 1 114.192 0.215 40 0 ACABMO C[C@@]1([NH3+])CCC[C@@H]1N 39406865 343211876 /nfs/dbraw/zinc/21/18/76/343211876.db2.gz LZCZJOQIFNWYCU-NTSWFWBYSA-N 1 1 114.192 0.215 40 0 ACABMO C[C@@]1([NH3+])CCC[C@H]1N 39406867 343211986 /nfs/dbraw/zinc/21/19/86/343211986.db2.gz LZCZJOQIFNWYCU-PHDIDXHHSA-N 1 1 114.192 0.215 40 0 ACABMO C[C@]1([NH3+])CCC[C@@H]1N 39406864 343212003 /nfs/dbraw/zinc/21/20/03/343212003.db2.gz LZCZJOQIFNWYCU-WDSKDSINSA-N 1 1 114.192 0.215 40 0 ACABMO CCCNCC[NH2+]C 39712237 343214058 /nfs/dbraw/zinc/21/40/58/343214058.db2.gz CHKWHTPECBLEBR-UHFFFAOYSA-N 1 1 116.208 0.205 40 0 ACABMO CC[C@@H](N)C[NH2+]C(C)C 40407453 343217396 /nfs/dbraw/zinc/21/73/96/343217396.db2.gz LAPJOPGBISWWRP-SSDOTTSWSA-N 1 1 130.235 0.722 40 0 ACABMO CC[C@H](N)C[NH2+]C(C)C 40407450 343217554 /nfs/dbraw/zinc/21/75/54/343217554.db2.gz LAPJOPGBISWWRP-ZETCQYMHSA-N 1 1 130.235 0.722 40 0 ACABMO C[NH2+]CC1(N)CCCCC1 40409136 343217769 /nfs/dbraw/zinc/21/77/69/343217769.db2.gz FIWUYHSUFYCUNV-UHFFFAOYSA-N 1 1 142.246 0.867 40 0 ACABMO Cc1nc2c(o1)CC[NH2+]C2 40434630 343217881 /nfs/dbraw/zinc/21/78/81/343217881.db2.gz PQIWEXROWQJDAS-UHFFFAOYSA-N 1 1 138.170 0.629 40 0 in-vitro ACABMO CC[C@H](N)C[NH2+]C1CC1 40408418 343217891 /nfs/dbraw/zinc/21/78/91/343217891.db2.gz OLEMOBZEZNTZLB-LURJTMIESA-N 1 1 128.219 0.476 40 0 ACABMO CN1[C@H]2CC([NH3+])C[C@@H]1C2 40442578 343218406 /nfs/dbraw/zinc/21/84/06/343218406.db2.gz WUNMGKHSUOYFIO-DGUCWDHESA-N 1 1 126.203 0.180 40 0 ACABMO CCC[N@H+]1CCNC[C@@H]1C 41166988 343230712 /nfs/dbraw/zinc/23/07/12/343230712.db2.gz NNBDADVCGIOLES-QMMMGPOBSA-N 1 1 142.246 0.690 40 0 ACABMO CCCN1CC[NH2+]C[C@@H]1C 41166988 343230713 /nfs/dbraw/zinc/23/07/13/343230713.db2.gz NNBDADVCGIOLES-QMMMGPOBSA-N 1 1 142.246 0.690 40 0 ACABMO CCC[N@H+]1CCNC[C@H]1C 41166990 343230721 /nfs/dbraw/zinc/23/07/21/343230721.db2.gz NNBDADVCGIOLES-MRVPVSSYSA-N 1 1 142.246 0.690 40 0 ACABMO CCCN1CC[NH2+]C[C@H]1C 41166990 343230723 /nfs/dbraw/zinc/23/07/23/343230723.db2.gz NNBDADVCGIOLES-MRVPVSSYSA-N 1 1 142.246 0.690 40 0 ACABMO Cc1ccsc1[C@H]([NH3+])C(N)=O 41673418 343235373 /nfs/dbraw/zinc/23/53/73/343235373.db2.gz QIENIEYASRFEBF-YFKPBYRVSA-N 1 1 170.237 0.542 40 0 ACABMO Cc1ccsc1[C@@H]([NH3+])C(N)=O 41673421 343235477 /nfs/dbraw/zinc/23/54/77/343235477.db2.gz QIENIEYASRFEBF-RXMQYKEDSA-N 1 1 170.237 0.542 40 0 ACABMO Cc1ccc([C@H]([NH3+])C(N)=O)s1 41675350 343235855 /nfs/dbraw/zinc/23/58/55/343235855.db2.gz LQLDNLNAECVXEJ-LURJTMIESA-N 1 1 170.237 0.542 40 0 ACABMO Cc1ccc([C@@H]([NH3+])C(N)=O)s1 41675354 343236079 /nfs/dbraw/zinc/23/60/79/343236079.db2.gz LQLDNLNAECVXEJ-ZCFIWIBFSA-N 1 1 170.237 0.542 40 0 ACABMO CCCC[N@H+](CCN)CCO 42492025 343244301 /nfs/dbraw/zinc/24/43/01/343244301.db2.gz FQZKTDCHMFDTDC-UHFFFAOYSA-N 1 1 160.261 0.040 40 0 ACABMO CCCC[N@@H+](CCN)CCO 42492025 343244302 /nfs/dbraw/zinc/24/43/02/343244302.db2.gz FQZKTDCHMFDTDC-UHFFFAOYSA-N 1 1 160.261 0.040 40 0 ACABMO Cn1cc(CN[C@@H]2CC[N@H+](C)C2)cn1 42544906 343245628 /nfs/dbraw/zinc/24/56/28/343245628.db2.gz MVIVVVBZRYNNRG-SNVBAGLBSA-N 1 1 194.282 0.214 40 0 ACABMO Cn1cc(CN[C@@H]2CC[N@@H+](C)C2)cn1 42544906 343245630 /nfs/dbraw/zinc/24/56/30/343245630.db2.gz MVIVVVBZRYNNRG-SNVBAGLBSA-N 1 1 194.282 0.214 40 0 ACABMO C[N@H+]1CC[C@H](NCc2csnn2)C1 42545579 343246271 /nfs/dbraw/zinc/24/62/71/343246271.db2.gz HHGSMYQPGCDRRE-ZETCQYMHSA-N 1 1 198.295 0.332 40 0 ACABMO C[N@H+]1CC[C@@H](NCc2csnn2)C1 42545581 343246399 /nfs/dbraw/zinc/24/63/99/343246399.db2.gz HHGSMYQPGCDRRE-SSDOTTSWSA-N 1 1 198.295 0.332 40 0 ACABMO C[N@@H+](CC1CC1)C[C@H]1CNCCO1 43802383 343259143 /nfs/dbraw/zinc/25/91/43/343259143.db2.gz YCMRZNXXWZTYMS-SNVBAGLBSA-N 1 1 184.283 0.317 40 0 ACABMO C[N@@H+](CC1CC1)C[C@@H]1CNCCO1 43802380 343259293 /nfs/dbraw/zinc/25/92/93/343259293.db2.gz YCMRZNXXWZTYMS-JTQLQIEISA-N 1 1 184.283 0.317 40 0 ACABMO C[N@H+]1[C@H]2CC[C@@H]1CC(CO)C2 45331741 343271901 /nfs/dbraw/zinc/27/19/01/343271901.db2.gz BIGDJAVQKHVADY-CBLAIPOGSA-N 1 1 155.241 0.852 40 0 ACABMO CC(C)[N@H+]1C[C@@H]2C[C@H](C1)C2=O 47845158 343273217 /nfs/dbraw/zinc/27/32/17/343273217.db2.gz MGVNVHMJKVNNPF-OCAPTIKFSA-N 1 1 153.225 0.916 40 0 ACABMO C[N@H+]1CCc2[nH]c(=S)[nH]c(=O)c2C1 49474142 343275447 /nfs/dbraw/zinc/27/54/47/343275447.db2.gz WVDLXSUPURAILH-UHFFFAOYSA-N 1 1 197.263 0.833 40 0 ACABMO Cc1nc(NN)nc2c1C[N@@H+](C)CC2 49474130 343275463 /nfs/dbraw/zinc/27/54/63/343275463.db2.gz PSRFABJJKDSQNB-UHFFFAOYSA-N 1 1 193.254 0.059 40 0 ACABMO C[N@H+]1CCc2nc(N)ncc2C1 49474152 343275639 /nfs/dbraw/zinc/27/56/39/343275639.db2.gz PIPQOCFCFJJFNQ-UHFFFAOYSA-N 1 1 164.212 0.047 40 0 in-vitro ACABMO Cc1[nH]nc2c1C[N@@H+](C)CC2 49474123 343275678 /nfs/dbraw/zinc/27/56/78/343275678.db2.gz VMLMUXCABSCHDV-UHFFFAOYSA-N 1 1 151.213 0.706 40 0 ACABMO Cc1n[nH]c2c1C[N@H+](C)CC2 49474123 343275680 /nfs/dbraw/zinc/27/56/80/343275680.db2.gz VMLMUXCABSCHDV-UHFFFAOYSA-N 1 1 151.213 0.706 40 0 ACABMO Cc1n[nH]c2c1C[N@@H+](C)CC2 49474123 343275682 /nfs/dbraw/zinc/27/56/82/343275682.db2.gz VMLMUXCABSCHDV-UHFFFAOYSA-N 1 1 151.213 0.706 40 0 ACABMO CCC[N@H+]1CCc2nc(N)ncc2C1 49474154 343275691 /nfs/dbraw/zinc/27/56/91/343275691.db2.gz AMHKSOLIVJBBRT-UHFFFAOYSA-N 1 1 192.266 0.827 40 0 ACABMO CCC[N@H+]1CCC(O)=C(C(=O)OC)C1 49779896 343276405 /nfs/dbraw/zinc/27/64/05/343276405.db2.gz MOKZNJSCONMFKB-MRVPVSSYSA-N 1 1 199.250 0.460 40 0 ACABMO CCC[N@H+]1CCC(O)=C(C(=O)OC)C1 49779897 343276506 /nfs/dbraw/zinc/27/65/06/343276506.db2.gz MOKZNJSCONMFKB-QMMMGPOBSA-N 1 1 199.250 0.460 40 0 ACABMO CCC[N@H+]1CCC[C@H]1CO 50114104 343278158 /nfs/dbraw/zinc/27/81/58/343278158.db2.gz GDIQPZRESMPKNH-QMMMGPOBSA-N 1 1 143.230 0.853 40 0 in-vitro ACABMO CC(C)[N@H+]1CCC[C@@H]1CO 50114107 343278402 /nfs/dbraw/zinc/27/84/02/343278402.db2.gz XJCUYISZYNEDKN-MRVPVSSYSA-N 1 1 143.230 0.852 40 0 ACABMO CC(C)[N@@H+](CCO)Cc1cnccn1 50103857 343278451 /nfs/dbraw/zinc/27/84/51/343278451.db2.gz WPTSNUXEGUFLJD-UHFFFAOYSA-N 1 1 195.266 0.679 40 0 ACABMO CCC[N@H+]1CCC[C@@H]1CO 50114102 343278492 /nfs/dbraw/zinc/27/84/92/343278492.db2.gz GDIQPZRESMPKNH-MRVPVSSYSA-N 1 1 143.230 0.853 40 0 in-vitro ACABMO CCn1cc(CNCC[NH+](C)C)cn1 50539449 343284086 /nfs/dbraw/zinc/28/40/86/343284086.db2.gz UNGWAODXLCNWSO-UHFFFAOYSA-N 1 1 196.298 0.554 40 0 ACABMO C[C@H]1CC[N@@H+](CCn2cc(N)cn2)C1 50614764 343285782 /nfs/dbraw/zinc/28/57/82/343285782.db2.gz NGBQGTXDFJFRQR-VIFPVBQESA-N 1 1 194.282 0.807 40 0 ACABMO CC[C@H](N)C[NH2+]C1CCC1 52212372 343302163 /nfs/dbraw/zinc/30/21/63/343302163.db2.gz BPDSJDNWXLCNCO-ZETCQYMHSA-N 1 1 142.246 0.866 40 0 ACABMO CC[C@@H](N)C[NH2+]C1CCC1 52212375 343302425 /nfs/dbraw/zinc/30/24/25/343302425.db2.gz BPDSJDNWXLCNCO-SSDOTTSWSA-N 1 1 142.246 0.866 40 0 ACABMO CN1CC[C@@H](C[NH2+]C2CC2)C1 53010340 343311898 /nfs/dbraw/zinc/31/18/98/343311898.db2.gz RSNOOSADRSOIQA-QMMMGPOBSA-N 1 1 154.257 0.690 40 0 ACABMO CN1CC[C@H](C[NH2+]C2CC2)C1 53010338 343311999 /nfs/dbraw/zinc/31/19/99/343311999.db2.gz RSNOOSADRSOIQA-MRVPVSSYSA-N 1 1 154.257 0.690 40 0 ACABMO CN1CCC[C@H]([N@@H+](C)CCO)C1 53246865 343313667 /nfs/dbraw/zinc/31/36/67/343313667.db2.gz UODDPEKPHVJCRC-VIFPVBQESA-N 1 1 172.272 0.005 40 0 ACABMO CN(CCO)[C@H]1CCC[N@H+](C)C1 53246865 343313669 /nfs/dbraw/zinc/31/36/69/343313669.db2.gz UODDPEKPHVJCRC-VIFPVBQESA-N 1 1 172.272 0.005 40 0 ACABMO CN(CCO)[C@H]1CCC[N@@H+](C)C1 53246865 343313670 /nfs/dbraw/zinc/31/36/70/343313670.db2.gz UODDPEKPHVJCRC-VIFPVBQESA-N 1 1 172.272 0.005 40 0 ACABMO C[NH2+]C1C[C@@H]2CC[C@H](C1)N2CCOC 54626870 343326913 /nfs/dbraw/zinc/32/69/13/343326913.db2.gz CSDOMXCPKBRBKJ-FGWVZKOKSA-N 1 1 198.310 0.848 40 0 ACABMO C[N@H+]1CCc2n[nH]c(=O)cc2C1 54930836 343331122 /nfs/dbraw/zinc/33/11/22/343331122.db2.gz XRSRKTVGUKPJMS-UHFFFAOYSA-N 1 1 165.196 0.170 40 0 ACABMO Cc1nnc2n1CC[NH2+][C@H]2C 55352019 343336157 /nfs/dbraw/zinc/33/61/57/343336157.db2.gz WJXSFSALUZCCJQ-YFKPBYRVSA-N 1 1 152.201 0.251 40 0 in-vitro ACABMO C[N@H+]1CCC[C@H](CO)CC1 57354214 343337114 /nfs/dbraw/zinc/33/71/14/343337114.db2.gz UAWKLTPGTRJWOI-QMMMGPOBSA-N 1 1 143.230 0.711 40 0 ACABMO CC(C)[C@@H]([NH3+])CCN1CCN(C)CC1 58058352 343338886 /nfs/dbraw/zinc/33/88/86/343338886.db2.gz UWWPPYQSZOUJRM-NSHDSACASA-N 1 1 199.342 0.607 40 0 ACABMO C[N@@H+](CC(=O)NC(N)=O)C1CCCC1 58356956 343339538 /nfs/dbraw/zinc/33/95/38/343339538.db2.gz KEMWYIPXOROGLR-UHFFFAOYSA-N 1 1 199.254 0.056 40 0 ACABMO C[C@H](N)C12CCC[NH+]1CCC2 59031442 343341788 /nfs/dbraw/zinc/34/17/88/343341788.db2.gz IHQTYWSHCYTPNW-QMMMGPOBSA-N 1 1 154.257 0.962 40 0 ACABMO C[C@@H](N)C12CCC[NH+]1CCC2 59031444 343341920 /nfs/dbraw/zinc/34/19/20/343341920.db2.gz IHQTYWSHCYTPNW-MRVPVSSYSA-N 1 1 154.257 0.962 40 0 ACABMO C[N@H+]1CCCN(c2cnccn2)CC1 59259561 343343764 /nfs/dbraw/zinc/34/37/64/343343764.db2.gz LHALOVXPEFNOGI-UHFFFAOYSA-N 1 1 192.266 0.619 40 0 ACABMO CC[C@@H]1C[N@H+](C)C[C@@H]1N 60250293 343352318 /nfs/dbraw/zinc/35/23/18/343352318.db2.gz BUMPPBOTOYSNPL-RQJHMYQMSA-N 1 1 128.219 0.285 40 0 ACABMO CC[C@@H]1C[N@@H+](C)C[C@@H]1N 60250293 343352321 /nfs/dbraw/zinc/35/23/21/343352321.db2.gz BUMPPBOTOYSNPL-RQJHMYQMSA-N 1 1 128.219 0.285 40 0 ACABMO CC[C@H]1C[N@H+](C)C[C@@H]1N 60250294 343352386 /nfs/dbraw/zinc/35/23/86/343352386.db2.gz BUMPPBOTOYSNPL-BQBZGAKWSA-N 1 1 128.219 0.285 40 0 ACABMO CC[C@H]1C[N@@H+](C)C[C@@H]1N 60250294 343352388 /nfs/dbraw/zinc/35/23/88/343352388.db2.gz BUMPPBOTOYSNPL-BQBZGAKWSA-N 1 1 128.219 0.285 40 0 ACABMO C[N@@H+](CCN)CC1CCC1 61453666 343356812 /nfs/dbraw/zinc/35/68/12/343356812.db2.gz AEUQYOVFDIYZAZ-UHFFFAOYSA-N 1 1 142.246 0.677 40 0 ACABMO CN(CC[NH3+])CC1CCC1 61453666 343356814 /nfs/dbraw/zinc/35/68/14/343356814.db2.gz AEUQYOVFDIYZAZ-UHFFFAOYSA-N 1 1 142.246 0.677 40 0 ACABMO CN(C)C[C@@H]1CCC[N@H+]1CCO 61646224 343358402 /nfs/dbraw/zinc/35/84/02/343358402.db2.gz NGVTVTFBWSSNAC-VIFPVBQESA-N 1 1 172.272 0.005 40 0 ACABMO C[NH+](C)C[C@@H]1CCCN1CCO 61646224 343358403 /nfs/dbraw/zinc/35/84/03/343358403.db2.gz NGVTVTFBWSSNAC-VIFPVBQESA-N 1 1 172.272 0.005 40 0 ACABMO CN(C)C[C@H]1CCC[N@H+]1CCO 61646225 343358522 /nfs/dbraw/zinc/35/85/22/343358522.db2.gz NGVTVTFBWSSNAC-SECBINFHSA-N 1 1 172.272 0.005 40 0 ACABMO C[NH+](C)C[C@H]1CCCN1CCO 61646225 343358523 /nfs/dbraw/zinc/35/85/23/343358523.db2.gz NGVTVTFBWSSNAC-SECBINFHSA-N 1 1 172.272 0.005 40 0 ACABMO Cc1cc(N2CC[C@@H](O)C2)nc(C)[nH+]1 61707625 343361143 /nfs/dbraw/zinc/36/11/43/343361143.db2.gz LSEGZZIRUXLZRG-SECBINFHSA-N 1 1 193.250 0.664 40 0 ACABMO Cc1cccc(N2CC[C@@H](O)C2)[nH+]1 61707369 343361408 /nfs/dbraw/zinc/36/14/08/343361408.db2.gz ZOOCBEPIAVAURS-SECBINFHSA-N 1 1 178.235 0.961 40 0 ACABMO Cc1cc(N2CC[C@H](O)C2)nc(C)[nH+]1 61707624 343361439 /nfs/dbraw/zinc/36/14/39/343361439.db2.gz LSEGZZIRUXLZRG-VIFPVBQESA-N 1 1 193.250 0.664 40 0 ACABMO Cc1nnc(C[NH+]2CCCC2)o1 62639301 343376943 /nfs/dbraw/zinc/37/69/43/343376943.db2.gz KVPUHCZUXYXCLJ-UHFFFAOYSA-N 1 1 167.212 0.974 40 0 ACABMO Cc1nnc(CC[NH+]2CCCC2)[nH]1 62719443 343378325 /nfs/dbraw/zinc/37/83/25/343378325.db2.gz OSLHXYHTNZFZNV-UHFFFAOYSA-N 1 1 180.255 0.751 40 0 ACABMO Cc1nc(CC[NH+]2CCCC2)n[nH]1 62719443 343378327 /nfs/dbraw/zinc/37/83/27/343378327.db2.gz OSLHXYHTNZFZNV-UHFFFAOYSA-N 1 1 180.255 0.751 40 0 ACABMO C[C@H]1CNCC[N@H+]1C1CCOCC1 68955882 343417018 /nfs/dbraw/zinc/41/70/18/343417018.db2.gz MZZOCMUNKIDOHC-VIFPVBQESA-N 1 1 184.283 0.459 40 0 ACABMO C[C@H]1C[NH2+]CCN1C1CCOCC1 68955882 343417020 /nfs/dbraw/zinc/41/70/20/343417020.db2.gz MZZOCMUNKIDOHC-VIFPVBQESA-N 1 1 184.283 0.459 40 0 ACABMO C[C@@H]1CNCC[N@H+]1C1CCOCC1 68955879 343417253 /nfs/dbraw/zinc/41/72/53/343417253.db2.gz MZZOCMUNKIDOHC-SECBINFHSA-N 1 1 184.283 0.459 40 0 ACABMO C[C@@H]1C[NH2+]CCN1C1CCOCC1 68955879 343417255 /nfs/dbraw/zinc/41/72/55/343417255.db2.gz MZZOCMUNKIDOHC-SECBINFHSA-N 1 1 184.283 0.459 40 0 ACABMO C[C@]([NH3+])(CN)c1cccs1 70453212 343487442 /nfs/dbraw/zinc/48/74/42/343487442.db2.gz UPCDKOIYTVQKMQ-ZETCQYMHSA-N 1 1 156.254 0.881 40 0 ACABMO C[C@]([NH3+])(C(N)=O)c1cccs1 70453209 343487689 /nfs/dbraw/zinc/48/76/89/343487689.db2.gz UKJSTVLCDKUAAQ-SSDOTTSWSA-N 1 1 170.237 0.407 40 0 ACABMO Cc1nc([C@H]([NH3+])[C@H]2CCCO2)no1 70453714 343488037 /nfs/dbraw/zinc/48/80/37/343488037.db2.gz RDHRZNSMRZRJJO-RNFRBKRXSA-N 1 1 183.211 0.557 40 0 ACABMO Cc1nc([C@H]([NH3+])[C@@H]2CCCO2)no1 70453712 343488055 /nfs/dbraw/zinc/48/80/55/343488055.db2.gz RDHRZNSMRZRJJO-NKWVEPMBSA-N 1 1 183.211 0.557 40 0 ACABMO Cc1nc([C@@H]([NH3+])[C@H]2CCCO2)no1 70453715 343488201 /nfs/dbraw/zinc/48/82/01/343488201.db2.gz RDHRZNSMRZRJJO-RQJHMYQMSA-N 1 1 183.211 0.557 40 0 ACABMO Cc1nc([C@@H]([NH3+])[C@@H]2CCCO2)no1 70453713 343488219 /nfs/dbraw/zinc/48/82/19/343488219.db2.gz RDHRZNSMRZRJJO-BQBZGAKWSA-N 1 1 183.211 0.557 40 0 ACABMO CN1CC[C@@H]([NH2+]Cc2ccco2)C1=O 70582910 343496072 /nfs/dbraw/zinc/49/60/72/343496072.db2.gz QFNKDKOFXQFPAJ-SECBINFHSA-N 1 1 194.234 0.600 40 0 ACABMO CN1CC[C@H]([NH2+]Cc2ccco2)C1=O 70582909 343496093 /nfs/dbraw/zinc/49/60/93/343496093.db2.gz QFNKDKOFXQFPAJ-VIFPVBQESA-N 1 1 194.234 0.600 40 0 ACABMO Cc1ccnn1CC[NH+]1CCOCC1 70688247 343525525 /nfs/dbraw/zinc/52/55/25/343525525.db2.gz DBOGPSSPSQGWJG-UHFFFAOYSA-N 1 1 195.266 0.524 40 0 ACABMO Cc1cc(N2CC(O)C2)nc(C)[nH+]1 70839079 343536897 /nfs/dbraw/zinc/53/68/97/343536897.db2.gz QXDGJODPOOIMGN-UHFFFAOYSA-N 1 1 179.223 0.274 40 0 ACABMO Cc1c(N)c[nH+]cc1N 71256355 343551505 /nfs/dbraw/zinc/55/15/05/343551505.db2.gz MEYBZLXAZHNWDW-UHFFFAOYSA-N 1 1 123.159 0.554 40 0 ACABMO CC(C)[N@H+]1CCN[C@H](C)C1 71495320 343554066 /nfs/dbraw/zinc/55/40/66/343554066.db2.gz YACAUMLIXMVUBX-MRVPVSSYSA-N 1 1 142.246 0.689 40 0 in-vitro ACABMO CC(C)N1CC[NH2+][C@H](C)C1 71495320 343554068 /nfs/dbraw/zinc/55/40/68/343554068.db2.gz YACAUMLIXMVUBX-MRVPVSSYSA-N 1 1 142.246 0.689 40 0 in-vitro ACABMO CC(C)[N@H+]1CCN[C@@H](C)C1 71495321 343554248 /nfs/dbraw/zinc/55/42/48/343554248.db2.gz YACAUMLIXMVUBX-QMMMGPOBSA-N 1 1 142.246 0.689 40 0 in-vitro ACABMO CC(C)N1CC[NH2+][C@@H](C)C1 71495321 343554251 /nfs/dbraw/zinc/55/42/51/343554251.db2.gz YACAUMLIXMVUBX-QMMMGPOBSA-N 1 1 142.246 0.689 40 0 in-vitro ACABMO O[C@@]1(C2CC[NH2+]CC2)C=CN=CC1 71610843 343556916 /nfs/dbraw/zinc/55/69/16/343556916.db2.gz GBBXADHDXHVOFB-JTQLQIEISA-N 1 1 180.251 0.705 40 0 ACABMO O[C@]1(C2CC[NH2+]CC2)C=CN=CC1 71610841 343557145 /nfs/dbraw/zinc/55/71/45/343557145.db2.gz GBBXADHDXHVOFB-SNVBAGLBSA-N 1 1 180.251 0.705 40 0 ACABMO CC1(C)CNCC[NH2+]C1 71788798 343558381 /nfs/dbraw/zinc/55/83/81/343558381.db2.gz MPEHMHGIZSYABM-UHFFFAOYSA-N 1 1 128.219 0.205 40 0 ACABMO Cn1cnnc1[C@H]1CCC[N@@H+](C)C1 72187736 343559939 /nfs/dbraw/zinc/55/99/39/343559939.db2.gz WZGIDALOLAVDNK-QMMMGPOBSA-N 1 1 180.255 0.624 40 0 ACABMO Cn1cnnc1[C@@H]1CCC[N@@H+](C)C1 72187735 343560170 /nfs/dbraw/zinc/56/01/70/343560170.db2.gz WZGIDALOLAVDNK-MRVPVSSYSA-N 1 1 180.255 0.624 40 0 ACABMO CC[C@@](C)([C@@H](CN)CO)[NH+](C)C 72210350 343563323 /nfs/dbraw/zinc/56/33/23/343563323.db2.gz ZJVMQTUZRPMWPL-IUCAKERBSA-N 1 1 174.288 0.284 40 0 ACABMO CC(C)[C@H]([C@@H](CN)CO)[NH+](C)C 72210610 343563334 /nfs/dbraw/zinc/56/33/34/343563334.db2.gz MITVHFUHLODTFG-DTWKUNHWSA-N 1 1 174.288 0.140 40 0 ACABMO CC(C)[C@H]([C@H](CN)CO)[NH+](C)C 72210612 343563355 /nfs/dbraw/zinc/56/33/55/343563355.db2.gz MITVHFUHLODTFG-RKDXNWHRSA-N 1 1 174.288 0.140 40 0 ACABMO C[C@H]1C[C@H]1C[N@H+]1CCCNCC1 72209960 343563439 /nfs/dbraw/zinc/56/34/39/343563439.db2.gz UFTQHKQJHVWNQM-UWVGGRQHSA-N 1 1 168.284 0.938 40 0 ACABMO C[C@H]1C[C@H]1CN1CCC[NH2+]CC1 72209960 343563440 /nfs/dbraw/zinc/56/34/40/343563440.db2.gz UFTQHKQJHVWNQM-UWVGGRQHSA-N 1 1 168.284 0.938 40 0 ACABMO C[NH+](C)C1([C@@H](CN)CO)CCCC1 72210384 343563502 /nfs/dbraw/zinc/56/35/02/343563502.db2.gz GCLFZCXQOKVMLX-VIFPVBQESA-N 1 1 186.299 0.428 40 0 ACABMO CC(C)[C@@H]([C@@H](CN)CO)[NH+](C)C 72210609 343563526 /nfs/dbraw/zinc/56/35/26/343563526.db2.gz MITVHFUHLODTFG-IUCAKERBSA-N 1 1 174.288 0.140 40 0 ACABMO CC[C@](C)([C@@H](CN)CO)[NH+](C)C 72210351 343563698 /nfs/dbraw/zinc/56/36/98/343563698.db2.gz ZJVMQTUZRPMWPL-DTWKUNHWSA-N 1 1 174.288 0.284 40 0 ACABMO C[C@H]1C[C@@H]1C[N@H+]1CCCNCC1 72209958 343563708 /nfs/dbraw/zinc/56/37/08/343563708.db2.gz UFTQHKQJHVWNQM-VHSXEESVSA-N 1 1 168.284 0.938 40 0 ACABMO C[C@H]1C[C@@H]1CN1CCC[NH2+]CC1 72209958 343563710 /nfs/dbraw/zinc/56/37/10/343563710.db2.gz UFTQHKQJHVWNQM-VHSXEESVSA-N 1 1 168.284 0.938 40 0 ACABMO CC[C@@](C)([C@H](CN)CO)[NH+](C)C 72210352 343563771 /nfs/dbraw/zinc/56/37/71/343563771.db2.gz ZJVMQTUZRPMWPL-BDAKNGLRSA-N 1 1 174.288 0.284 40 0 ACABMO C[NH2+]C1(C)CCN(C)CC1 72210167 343563778 /nfs/dbraw/zinc/56/37/78/343563778.db2.gz NUANBFZZGJWASG-UHFFFAOYSA-N 1 1 142.246 0.690 40 0 ACABMO CC(C)[C@@H]([C@H](CN)CO)[NH+](C)C 72210611 343563788 /nfs/dbraw/zinc/56/37/88/343563788.db2.gz MITVHFUHLODTFG-BDAKNGLRSA-N 1 1 174.288 0.140 40 0 ACABMO C[NH+](C)C1([C@H](CN)CO)CCCC1 72210385 343563795 /nfs/dbraw/zinc/56/37/95/343563795.db2.gz GCLFZCXQOKVMLX-SECBINFHSA-N 1 1 186.299 0.428 40 0 ACABMO CC[C@](C)([C@H](CN)CO)[NH+](C)C 72210353 343563819 /nfs/dbraw/zinc/56/38/19/343563819.db2.gz ZJVMQTUZRPMWPL-RKDXNWHRSA-N 1 1 174.288 0.284 40 0 ACABMO CC(C)[N@H+]1CCc2ncnc(N)c2C1 72221040 343564741 /nfs/dbraw/zinc/56/47/41/343564741.db2.gz CZZYDRJSSZDFBR-UHFFFAOYSA-N 1 1 192.266 0.825 40 0 ACABMO CC(C)[N@@H+]1CCc2ncnc(N)c2C1 72221040 343564739 /nfs/dbraw/zinc/56/47/39/343564739.db2.gz CZZYDRJSSZDFBR-UHFFFAOYSA-N 1 1 192.266 0.825 40 0 ACABMO CCn1nc(C)c(N)c1C[NH+](C)C 72220846 343564773 /nfs/dbraw/zinc/56/47/73/343564773.db2.gz FZEFIHQMGMOYNZ-UHFFFAOYSA-N 1 1 182.271 0.855 40 0 ACABMO Cc1nn(C)c(C[NH+](C)C)c1N 72220845 343564856 /nfs/dbraw/zinc/56/48/56/343564856.db2.gz PNISAGCREHDGTI-UHFFFAOYSA-N 1 1 168.244 0.372 40 0 ACABMO Cc1cc(CCO)c[nH+]c1N(C)C 72222079 343565138 /nfs/dbraw/zinc/56/51/38/343565138.db2.gz CJOCGZIQYGIWGH-UHFFFAOYSA-N 1 1 180.251 0.991 40 0 ACABMO Cc1cc(CO)c[nH+]c1N 72222036 343565284 /nfs/dbraw/zinc/56/52/84/343565284.db2.gz GPBBLGWKSBXTQF-UHFFFAOYSA-N 1 1 138.170 0.465 40 0 ACABMO Cc1cc(N(C)C)[nH+]cc1CO 72223098 343565576 /nfs/dbraw/zinc/56/55/76/343565576.db2.gz XGKVJDOGLROSQJ-UHFFFAOYSA-N 1 1 166.224 0.948 40 0 ACABMO Cc1[nH+]c(N(C)C)ccc1CO 72224141 343566181 /nfs/dbraw/zinc/56/61/81/343566181.db2.gz BQPMDLNRVPITKI-UHFFFAOYSA-N 1 1 166.224 0.948 40 0 ACABMO Cc1ccc([C@@H]2[C@@H]([NH3+])C(=O)N2C)cc1 72228256 343566914 /nfs/dbraw/zinc/56/69/14/343566914.db2.gz MEFDSTFMDYCNNX-NXEZZACHSA-N 1 1 190.246 0.835 40 0 ACABMO CN1C(=O)[C@@H]([NH3+])[C@H]1c1ccccc1F 72228286 343566984 /nfs/dbraw/zinc/56/69/84/343566984.db2.gz XMCWSCUQKJEEJL-DTWKUNHWSA-N 1 1 194.209 0.666 40 0 ACABMO CN1C(=O)[C@H]([NH3+])[C@@H]1c1ccccc1F 72228289 343567043 /nfs/dbraw/zinc/56/70/43/343567043.db2.gz XMCWSCUQKJEEJL-BDAKNGLRSA-N 1 1 194.209 0.666 40 0 ACABMO CN1C(=O)[C@@H]([NH3+])[C@@H]1c1ccccc1F 72228287 343567111 /nfs/dbraw/zinc/56/71/11/343567111.db2.gz XMCWSCUQKJEEJL-IUCAKERBSA-N 1 1 194.209 0.666 40 0 ACABMO Cc1ccc([C@@H]2[C@H]([NH3+])C(=O)N2C)cc1 72228254 343567121 /nfs/dbraw/zinc/56/71/21/343567121.db2.gz MEFDSTFMDYCNNX-VHSXEESVSA-N 1 1 190.246 0.835 40 0 ACABMO Cc1ccc([C@H]2[C@H]([NH3+])C(=O)N2C)cc1 72228255 343567138 /nfs/dbraw/zinc/56/71/38/343567138.db2.gz MEFDSTFMDYCNNX-UWVGGRQHSA-N 1 1 190.246 0.835 40 0 ACABMO Cc1ccc([C@H]2[C@@H]([NH3+])C(=O)N2C)cc1 72228257 343567147 /nfs/dbraw/zinc/56/71/47/343567147.db2.gz MEFDSTFMDYCNNX-ZJUUUORDSA-N 1 1 190.246 0.835 40 0 ACABMO C[N@H+]1CCC[C@H](Cn2cc(N)cn2)C1 72350733 343569398 /nfs/dbraw/zinc/56/93/98/343569398.db2.gz ZHIVBAWKAMMQIV-VIFPVBQESA-N 1 1 194.282 0.807 40 0 ACABMO Cc1cnc(-c2nnc(C[NH3+])o2)cn1 72391948 343569409 /nfs/dbraw/zinc/56/94/09/343569409.db2.gz FLCRMCNVWLIXBA-UHFFFAOYSA-N 1 1 191.194 0.294 40 0 ACABMO C[N@@H+]1CC[C@@H](c2cc(CCO)[nH]n2)C1 72381208 343569464 /nfs/dbraw/zinc/56/94/64/343569464.db2.gz RVRLHNGALSSDAY-MRVPVSSYSA-N 1 1 195.266 0.364 40 0 ACABMO C[N@H+]1CC[C@@H](c2cc(CCO)[nH]n2)C1 72381208 343569466 /nfs/dbraw/zinc/56/94/66/343569466.db2.gz RVRLHNGALSSDAY-MRVPVSSYSA-N 1 1 195.266 0.364 40 0 ACABMO C[N@H+]1CC[C@H](c2cc(CCO)n[nH]2)C1 72381207 343569639 /nfs/dbraw/zinc/56/96/39/343569639.db2.gz RVRLHNGALSSDAY-QMMMGPOBSA-N 1 1 195.266 0.364 40 0 ACABMO C[N@@H+]1CC[C@H](c2cc(CCO)[nH]n2)C1 72381207 343569642 /nfs/dbraw/zinc/56/96/42/343569642.db2.gz RVRLHNGALSSDAY-QMMMGPOBSA-N 1 1 195.266 0.364 40 0 ACABMO C[N@H+]1CC[C@H](c2cc(CCO)[nH]n2)C1 72381207 343569647 /nfs/dbraw/zinc/56/96/47/343569647.db2.gz RVRLHNGALSSDAY-QMMMGPOBSA-N 1 1 195.266 0.364 40 0 ACABMO Cn1cnnc1[C@H]1CCC[N@@H+]1C 72381249 343569665 /nfs/dbraw/zinc/56/96/65/343569665.db2.gz OEWAAGZKMPNPEP-SSDOTTSWSA-N 1 1 166.228 0.582 40 0 ACABMO Cn1cnnc1[C@H]1CCC[N@H+]1C 72381249 343569666 /nfs/dbraw/zinc/56/96/66/343569666.db2.gz OEWAAGZKMPNPEP-SSDOTTSWSA-N 1 1 166.228 0.582 40 0 ACABMO Cn1cnnc1[C@@H]1CCC[N@@H+]1C 72381248 343569870 /nfs/dbraw/zinc/56/98/70/343569870.db2.gz OEWAAGZKMPNPEP-ZETCQYMHSA-N 1 1 166.228 0.582 40 0 ACABMO Cn1cnnc1[C@@H]1CCC[N@H+]1C 72381248 343569871 /nfs/dbraw/zinc/56/98/71/343569871.db2.gz OEWAAGZKMPNPEP-ZETCQYMHSA-N 1 1 166.228 0.582 40 0 ACABMO Cc1cc(CN2CCC[C@@H]([NH3+])C2)n[nH]1 74245748 343571778 /nfs/dbraw/zinc/57/17/78/343571778.db2.gz RNMILGZZPSQHPY-SECBINFHSA-N 1 1 194.282 0.641 40 0 ACABMO C[C@H]1CC[N@H+](C)[C@H](CN)C1 75769068 343578343 /nfs/dbraw/zinc/57/83/43/343578343.db2.gz SQAOMMIAXLVXMC-YUMQZZPRSA-N 1 1 142.246 0.675 40 0 in-vitro ACABMO C[C@H]1CC[N@@H+](C)[C@H](CN)C1 75769068 343578346 /nfs/dbraw/zinc/57/83/46/343578346.db2.gz SQAOMMIAXLVXMC-YUMQZZPRSA-N 1 1 142.246 0.675 40 0 in-vitro ACABMO CN(C)c1cc[nH+]c(C=O)c1 76578011 343579290 /nfs/dbraw/zinc/57/92/90/343579290.db2.gz NPBXBYZPUPHVCV-UHFFFAOYSA-N 1 1 150.181 0.960 40 0 ACABMO C[N@H+]1CCC[C@@H]1COCCO 79390579 343586805 /nfs/dbraw/zinc/58/68/05/343586805.db2.gz AHFWNAIOFRCEGY-MRVPVSSYSA-N 1 1 159.229 0.090 40 0 ACABMO C[N@H+]1CCC[C@H]1COCCO 79390580 343586908 /nfs/dbraw/zinc/58/69/08/343586908.db2.gz AHFWNAIOFRCEGY-QMMMGPOBSA-N 1 1 159.229 0.090 40 0 ACABMO CC(C)[N@@H+](CCO)[C@@H]1CCN(C)C1 79406003 343587624 /nfs/dbraw/zinc/58/76/24/343587624.db2.gz AQGYFRHEUBCAJP-SNVBAGLBSA-N 1 1 186.299 0.393 40 0 ACABMO CN1CCC[C@H]([N@@H+](CCO)C2CC2)C1 79406109 343587649 /nfs/dbraw/zinc/58/76/49/343587649.db2.gz WPJZGKOVTOFFEM-NSHDSACASA-N 1 1 198.310 0.537 40 0 ACABMO C[N@@H+]1CCC[C@H](N(CCO)C2CC2)C1 79406109 343587650 /nfs/dbraw/zinc/58/76/50/343587650.db2.gz WPJZGKOVTOFFEM-NSHDSACASA-N 1 1 198.310 0.537 40 0 ACABMO C[N@H+]1CCC[C@H](N(CCO)C2CC2)C1 79406109 343587652 /nfs/dbraw/zinc/58/76/52/343587652.db2.gz WPJZGKOVTOFFEM-NSHDSACASA-N 1 1 198.310 0.537 40 0 ACABMO CN1CCC[C@@H](C[N@H+](C)CCO)C1 79405882 343587660 /nfs/dbraw/zinc/58/76/60/343587660.db2.gz BSBXNTNRTYQGLN-SNVBAGLBSA-N 1 1 186.299 0.252 40 0 ACABMO CN(CCO)C[C@@H]1CCC[N@H+](C)C1 79405882 343587664 /nfs/dbraw/zinc/58/76/64/343587664.db2.gz BSBXNTNRTYQGLN-SNVBAGLBSA-N 1 1 186.299 0.252 40 0 ACABMO CN(CCO)C[C@@H]1CCC[N@@H+](C)C1 79405882 343587665 /nfs/dbraw/zinc/58/76/65/343587665.db2.gz BSBXNTNRTYQGLN-SNVBAGLBSA-N 1 1 186.299 0.252 40 0 ACABMO CN(CCO)C[C@@H]1CCC[N@H+]1C 79405862 343587679 /nfs/dbraw/zinc/58/76/79/343587679.db2.gz SCVKPRVVDWCNGZ-VIFPVBQESA-N 1 1 172.272 0.005 40 0 ACABMO CN1CCC[C@H]1C[N@H+](C)CCO 79405862 343587680 /nfs/dbraw/zinc/58/76/80/343587680.db2.gz SCVKPRVVDWCNGZ-VIFPVBQESA-N 1 1 172.272 0.005 40 0 ACABMO CN1CCC[C@H]1C[N@@H+](C)CCO 79405862 343587682 /nfs/dbraw/zinc/58/76/82/343587682.db2.gz SCVKPRVVDWCNGZ-VIFPVBQESA-N 1 1 172.272 0.005 40 0 ACABMO CN1CC[C@@H]([N@@H+](CCO)C2CC2)C1 79406085 343587697 /nfs/dbraw/zinc/58/76/97/343587697.db2.gz ZBKIAJLPTSNQOW-SNVBAGLBSA-N 1 1 184.283 0.147 40 0 ACABMO C[N@@H+]1CC[C@@H](N(CCO)C2CC2)C1 79406085 343587698 /nfs/dbraw/zinc/58/76/98/343587698.db2.gz ZBKIAJLPTSNQOW-SNVBAGLBSA-N 1 1 184.283 0.147 40 0 ACABMO C[N@H+]1CC[C@@H](N(CCO)C2CC2)C1 79406085 343587701 /nfs/dbraw/zinc/58/77/01/343587701.db2.gz ZBKIAJLPTSNQOW-SNVBAGLBSA-N 1 1 184.283 0.147 40 0 ACABMO CN(CCO)C[C@H]1CCCC[N@H+]1C 79405867 343587705 /nfs/dbraw/zinc/58/77/05/343587705.db2.gz VFRBUMDLQLLRJP-SNVBAGLBSA-N 1 1 186.299 0.395 40 0 ACABMO CN1CCCC[C@@H]1C[N@H+](C)CCO 79405867 343587708 /nfs/dbraw/zinc/58/77/08/343587708.db2.gz VFRBUMDLQLLRJP-SNVBAGLBSA-N 1 1 186.299 0.395 40 0 ACABMO CN1CCCC[C@@H]1C[N@@H+](C)CCO 79405867 343587711 /nfs/dbraw/zinc/58/77/11/343587711.db2.gz VFRBUMDLQLLRJP-SNVBAGLBSA-N 1 1 186.299 0.395 40 0 ACABMO CN1CC[C@H]([N@@H+](CCO)C2CC2)C1 79406082 343587819 /nfs/dbraw/zinc/58/78/19/343587819.db2.gz ZBKIAJLPTSNQOW-JTQLQIEISA-N 1 1 184.283 0.147 40 0 ACABMO C[N@@H+]1CC[C@H](N(CCO)C2CC2)C1 79406082 343587823 /nfs/dbraw/zinc/58/78/23/343587823.db2.gz ZBKIAJLPTSNQOW-JTQLQIEISA-N 1 1 184.283 0.147 40 0 ACABMO C[N@H+]1CC[C@H](N(CCO)C2CC2)C1 79406082 343587824 /nfs/dbraw/zinc/58/78/24/343587824.db2.gz ZBKIAJLPTSNQOW-JTQLQIEISA-N 1 1 184.283 0.147 40 0 ACABMO CN1CC[C@H](C[N@@H+](CCO)C2CC2)C1 79406098 343587904 /nfs/dbraw/zinc/58/79/04/343587904.db2.gz HQMZCWZUCKOTLC-JTQLQIEISA-N 1 1 198.310 0.395 40 0 ACABMO CN1CCC[C@H](C[N@H+](C)CCO)C1 79405878 343587947 /nfs/dbraw/zinc/58/79/47/343587947.db2.gz BSBXNTNRTYQGLN-JTQLQIEISA-N 1 1 186.299 0.252 40 0 ACABMO CN1CCC[C@H](C[N@@H+](C)CCO)C1 79405878 343587948 /nfs/dbraw/zinc/58/79/48/343587948.db2.gz BSBXNTNRTYQGLN-JTQLQIEISA-N 1 1 186.299 0.252 40 0 ACABMO CN(CCO)C[C@H]1CCC[N@H+](C)C1 79405878 343587952 /nfs/dbraw/zinc/58/79/52/343587952.db2.gz BSBXNTNRTYQGLN-JTQLQIEISA-N 1 1 186.299 0.252 40 0 ACABMO CN(CCO)C[C@H]1CCC[N@@H+](C)C1 79405878 343587954 /nfs/dbraw/zinc/58/79/54/343587954.db2.gz BSBXNTNRTYQGLN-JTQLQIEISA-N 1 1 186.299 0.252 40 0 ACABMO CC(C)[N@@H+](CCO)[C@H]1CCN(C)C1 79406012 343587992 /nfs/dbraw/zinc/58/79/92/343587992.db2.gz AQGYFRHEUBCAJP-JTQLQIEISA-N 1 1 186.299 0.393 40 0 ACABMO CN(C)[C@@H]1CCC[N@H+](CCO)C1 79418441 343587971 /nfs/dbraw/zinc/58/79/71/343587971.db2.gz ZJGSMRAQZANENX-SECBINFHSA-N 1 1 172.272 0.005 40 0 ACABMO CN(C)[C@@H]1CCC[N@@H+](CCO)C1 79418441 343587975 /nfs/dbraw/zinc/58/79/75/343587975.db2.gz ZJGSMRAQZANENX-SECBINFHSA-N 1 1 172.272 0.005 40 0 ACABMO CN1CC[C@@H](C[N@@H+](CCO)C2CC2)C1 79406101 343588072 /nfs/dbraw/zinc/58/80/72/343588072.db2.gz HQMZCWZUCKOTLC-SNVBAGLBSA-N 1 1 198.310 0.395 40 0 ACABMO CN(C[C@H]1CCC[N@H+]1CCO)C1CC1 79418894 343588235 /nfs/dbraw/zinc/58/82/35/343588235.db2.gz VSQQAFZYTYJEEV-LLVKDONJSA-N 1 1 198.310 0.537 40 0 ACABMO C[N@H+](C[C@H]1CCCN1CCO)C1CC1 79418894 343588237 /nfs/dbraw/zinc/58/82/37/343588237.db2.gz VSQQAFZYTYJEEV-LLVKDONJSA-N 1 1 198.310 0.537 40 0 ACABMO C[N@@H+](C[C@H]1CCCN1CCO)C1CC1 79418894 343588239 /nfs/dbraw/zinc/58/82/39/343588239.db2.gz VSQQAFZYTYJEEV-LLVKDONJSA-N 1 1 198.310 0.537 40 0 ACABMO CN(C)C[C@H]1CCCC[N@H+]1CCO 79418449 343588255 /nfs/dbraw/zinc/58/82/55/343588255.db2.gz HZNJODZTKJFTKM-SNVBAGLBSA-N 1 1 186.299 0.395 40 0 ACABMO C[NH+](C)C[C@H]1CCCCN1CCO 79418449 343588257 /nfs/dbraw/zinc/58/82/57/343588257.db2.gz HZNJODZTKJFTKM-SNVBAGLBSA-N 1 1 186.299 0.395 40 0 ACABMO C[N@H+](CCO)Cc1cncs1 79421996 343588260 /nfs/dbraw/zinc/58/82/60/343588260.db2.gz UDFXSPVDWHWVGL-UHFFFAOYSA-N 1 1 172.253 0.567 40 0 ACABMO C[N@@H+](CCO)Cc1cncs1 79421996 343588262 /nfs/dbraw/zinc/58/82/62/343588262.db2.gz UDFXSPVDWHWVGL-UHFFFAOYSA-N 1 1 172.253 0.567 40 0 ACABMO C[N@@H+](C1CC1)C1CCN(CCO)CC1 79418913 343588271 /nfs/dbraw/zinc/58/82/71/343588271.db2.gz YMTMCRIJWBEAQL-UHFFFAOYSA-N 1 1 198.310 0.537 40 0 ACABMO C[N@@H+](C1CC1)[C@H]1CCCN(CCO)C1 79418909 343588286 /nfs/dbraw/zinc/58/82/86/343588286.db2.gz BVRBGLIDWYVYKO-NSHDSACASA-N 1 1 198.310 0.537 40 0 ACABMO CN(C1CC1)[C@H]1CCC[N@H+](CCO)C1 79418909 343588289 /nfs/dbraw/zinc/58/82/89/343588289.db2.gz BVRBGLIDWYVYKO-NSHDSACASA-N 1 1 198.310 0.537 40 0 ACABMO CN(C1CC1)[C@H]1CCC[N@@H+](CCO)C1 79418909 343588291 /nfs/dbraw/zinc/58/82/91/343588291.db2.gz BVRBGLIDWYVYKO-NSHDSACASA-N 1 1 198.310 0.537 40 0 ACABMO C[N@@H+](C1CC1)[C@H]1CCN(CCO)C1 79418531 343588394 /nfs/dbraw/zinc/58/83/94/343588394.db2.gz NSQBOVWGYQYVNP-JTQLQIEISA-N 1 1 184.283 0.147 40 0 ACABMO CN(C1CC1)[C@H]1CC[N@H+](CCO)C1 79418531 343588396 /nfs/dbraw/zinc/58/83/96/343588396.db2.gz NSQBOVWGYQYVNP-JTQLQIEISA-N 1 1 184.283 0.147 40 0 ACABMO CN(C1CC1)[C@H]1CC[N@@H+](CCO)C1 79418531 343588397 /nfs/dbraw/zinc/58/83/97/343588397.db2.gz NSQBOVWGYQYVNP-JTQLQIEISA-N 1 1 184.283 0.147 40 0 ACABMO C[N@@H+](C[C@@H]1CCN(CCO)C1)C1CC1 79418897 343588418 /nfs/dbraw/zinc/58/84/18/343588418.db2.gz GMDJLLFMCOVFSR-JTQLQIEISA-N 1 1 198.310 0.395 40 0 ACABMO C[N@@H+](C[C@H]1CCN(CCO)C1)C1CC1 79418901 343588449 /nfs/dbraw/zinc/58/84/49/343588449.db2.gz GMDJLLFMCOVFSR-SNVBAGLBSA-N 1 1 198.310 0.395 40 0 ACABMO C[N@@H+](C1CC1)[C@@H]1CCN(CCO)C1 79418529 343588509 /nfs/dbraw/zinc/58/85/09/343588509.db2.gz NSQBOVWGYQYVNP-SNVBAGLBSA-N 1 1 184.283 0.147 40 0 ACABMO CN(C1CC1)[C@@H]1CC[N@H+](CCO)C1 79418529 343588511 /nfs/dbraw/zinc/58/85/11/343588511.db2.gz NSQBOVWGYQYVNP-SNVBAGLBSA-N 1 1 184.283 0.147 40 0 ACABMO CN(C1CC1)[C@@H]1CC[N@@H+](CCO)C1 79418529 343588513 /nfs/dbraw/zinc/58/85/13/343588513.db2.gz NSQBOVWGYQYVNP-SNVBAGLBSA-N 1 1 184.283 0.147 40 0 ACABMO CC(C)[N@@H+](C)[C@@H]1CCN(CCO)C1 79418462 343588533 /nfs/dbraw/zinc/58/85/33/343588533.db2.gz ZCQKEUXSWHTOLF-SNVBAGLBSA-N 1 1 186.299 0.393 40 0 ACABMO C[C@H](c1cnccn1)[N@@H+](C)CCO 79422311 343588546 /nfs/dbraw/zinc/58/85/46/343588546.db2.gz KUFIDKBWFZGLNE-MRVPVSSYSA-N 1 1 181.239 0.462 40 0 ACABMO CN(C[C@@H]1CCC[N@H+]1CCO)C1CC1 79418891 343588595 /nfs/dbraw/zinc/58/85/95/343588595.db2.gz VSQQAFZYTYJEEV-NSHDSACASA-N 1 1 198.310 0.537 40 0 ACABMO C[N@H+](C[C@@H]1CCCN1CCO)C1CC1 79418891 343588597 /nfs/dbraw/zinc/58/85/97/343588597.db2.gz VSQQAFZYTYJEEV-NSHDSACASA-N 1 1 198.310 0.537 40 0 ACABMO C[N@@H+](C[C@@H]1CCCN1CCO)C1CC1 79418891 343588599 /nfs/dbraw/zinc/58/85/99/343588599.db2.gz VSQQAFZYTYJEEV-NSHDSACASA-N 1 1 198.310 0.537 40 0 ACABMO CN(C)[C@H]1CCC[N@H+](CCO)C1 79418442 343588618 /nfs/dbraw/zinc/58/86/18/343588618.db2.gz ZJGSMRAQZANENX-VIFPVBQESA-N 1 1 172.272 0.005 40 0 ACABMO CN(C)[C@H]1CCC[N@@H+](CCO)C1 79418442 343588620 /nfs/dbraw/zinc/58/86/20/343588620.db2.gz ZJGSMRAQZANENX-VIFPVBQESA-N 1 1 172.272 0.005 40 0 ACABMO C[N@@H+](C1CC1)[C@@H]1CCCN(CCO)C1 79418905 343588643 /nfs/dbraw/zinc/58/86/43/343588643.db2.gz BVRBGLIDWYVYKO-LLVKDONJSA-N 1 1 198.310 0.537 40 0 ACABMO CN(C1CC1)[C@@H]1CCC[N@H+](CCO)C1 79418905 343588646 /nfs/dbraw/zinc/58/86/46/343588646.db2.gz BVRBGLIDWYVYKO-LLVKDONJSA-N 1 1 198.310 0.537 40 0 ACABMO CN(C1CC1)[C@@H]1CCC[N@@H+](CCO)C1 79418905 343588648 /nfs/dbraw/zinc/58/86/48/343588648.db2.gz BVRBGLIDWYVYKO-LLVKDONJSA-N 1 1 198.310 0.537 40 0 ACABMO C[NH2+]CC(=O)c1nccs1 79438300 343589075 /nfs/dbraw/zinc/58/90/75/343589075.db2.gz ZYCXXPCPWAHMHE-UHFFFAOYSA-N 1 1 156.210 0.545 40 0 ACABMO CCCNC(=O)[C@H]1CCC[N@@H+](C)C1 82298519 343597907 /nfs/dbraw/zinc/59/79/07/343597907.db2.gz SPTPLNFXDUQIID-VIFPVBQESA-N 1 1 184.283 0.854 40 0 ACABMO C[N@H+]1CCC[C@@H](C(=O)NC2CC2)C1 82299088 343597973 /nfs/dbraw/zinc/59/79/73/343597973.db2.gz FYOMDWWFTRCSKS-MRVPVSSYSA-N 1 1 182.267 0.607 40 0 ACABMO CCCNC(=O)[C@@H]1CCC[N@@H+](C)C1 82298518 343598002 /nfs/dbraw/zinc/59/80/02/343598002.db2.gz SPTPLNFXDUQIID-SECBINFHSA-N 1 1 184.283 0.854 40 0 ACABMO C[N@H+]1CCC[C@]2(CNCCO2)C1 82400810 343601024 /nfs/dbraw/zinc/60/10/24/343601024.db2.gz CCIMEWLHGXLPAX-VIFPVBQESA-N 1 1 170.256 0.071 40 0 ACABMO CN1CCC[C@]2(C[NH2+]CCO2)C1 82400810 343601026 /nfs/dbraw/zinc/60/10/26/343601026.db2.gz CCIMEWLHGXLPAX-VIFPVBQESA-N 1 1 170.256 0.071 40 0 ACABMO C[N@H+]1CCC[C@@]2(CNCCO2)C1 82400811 343601371 /nfs/dbraw/zinc/60/13/71/343601371.db2.gz CCIMEWLHGXLPAX-SECBINFHSA-N 1 1 170.256 0.071 40 0 ACABMO CN1CCC[C@@]2(C[NH2+]CCO2)C1 82400811 343601372 /nfs/dbraw/zinc/60/13/72/343601372.db2.gz CCIMEWLHGXLPAX-SECBINFHSA-N 1 1 170.256 0.071 40 0 ACABMO Cc1ccc2c(c1)NC(=O)[C@H]2[NH3+] 82587577 343607011 /nfs/dbraw/zinc/60/70/11/343607011.db2.gz NDNSBBUGJCECSF-QMMMGPOBSA-N 1 1 162.192 0.947 40 0 ACABMO Cc1nnc(C2([NH3+])CC2)o1 82837436 343613361 /nfs/dbraw/zinc/61/33/61/343613361.db2.gz ZUYGPMBABDHNGB-UHFFFAOYSA-N 1 1 139.158 0.326 40 0 ACABMO CN1[C@H]2CC[C@H]([NH3+])[C@@H]1CC2 82838171 343613448 /nfs/dbraw/zinc/61/34/48/343613448.db2.gz DVWWFIRHFFEWAP-FXQIFTODSA-N 1 1 140.230 0.570 40 0 ACABMO C[N@@H+]1[C@H]2CC[C@H](N)[C@@H]1CC2 82838171 343613450 /nfs/dbraw/zinc/61/34/50/343613450.db2.gz DVWWFIRHFFEWAP-FXQIFTODSA-N 1 1 140.230 0.570 40 0 ACABMO C[N@H+]1[C@H]2CC[C@H](N)[C@@H]1CC2 82838171 343613453 /nfs/dbraw/zinc/61/34/53/343613453.db2.gz DVWWFIRHFFEWAP-FXQIFTODSA-N 1 1 140.230 0.570 40 0 ACABMO Cc1cc([C@H]2C[NH2+]CCO2)[nH]n1 82855825 343613983 /nfs/dbraw/zinc/61/39/83/343613983.db2.gz LFQRYZIGXJRMPF-MRVPVSSYSA-N 1 1 167.212 0.379 40 0 ACABMO CN1C[C@@H](c2ccco2)[C@H](C[NH3+])C1 82872902 343614582 /nfs/dbraw/zinc/61/45/82/343614582.db2.gz JXEZYJBAZKLSKS-RKDXNWHRSA-N 1 1 180.251 0.884 40 0 ACABMO CN1C[C@H](C[NH3+])[C@H](c2ccco2)C1 82872901 343614623 /nfs/dbraw/zinc/61/46/23/343614623.db2.gz JXEZYJBAZKLSKS-DTWKUNHWSA-N 1 1 180.251 0.884 40 0 ACABMO C[N@H+]1CCN[C@@H](c2ccccn2)C1 82870039 343614637 /nfs/dbraw/zinc/61/46/37/343614637.db2.gz PVVUXHZEFGDVHZ-SNVBAGLBSA-N 1 1 177.251 0.658 40 0 ACABMO CN1CC[NH2+][C@@H](c2ccccn2)C1 82870039 343614639 /nfs/dbraw/zinc/61/46/39/343614639.db2.gz PVVUXHZEFGDVHZ-SNVBAGLBSA-N 1 1 177.251 0.658 40 0 ACABMO C[N@H+]1CCN[C@H](c2ccccn2)C1 82870038 343614748 /nfs/dbraw/zinc/61/47/48/343614748.db2.gz PVVUXHZEFGDVHZ-JTQLQIEISA-N 1 1 177.251 0.658 40 0 ACABMO CN1CC[NH2+][C@H](c2ccccn2)C1 82870038 343614750 /nfs/dbraw/zinc/61/47/50/343614750.db2.gz PVVUXHZEFGDVHZ-JTQLQIEISA-N 1 1 177.251 0.658 40 0 ACABMO C[C@H]1CCCC[N@H+]1C[C@@H]1COCCN1 83874133 343627318 /nfs/dbraw/zinc/62/73/18/343627318.db2.gz LOKLVVRXLVWIQB-WDEREUQCSA-N 1 1 198.310 0.849 40 0 ACABMO C[N@@H+](CCO)CCC1CC1 83939869 343628260 /nfs/dbraw/zinc/62/82/60/343628260.db2.gz ADMCJFJRUNOAON-UHFFFAOYSA-N 1 1 143.230 0.711 40 0 ACABMO CC(C)[C@@H]1COC(N)=[NH+]1 83964718 343628799 /nfs/dbraw/zinc/62/87/99/343628799.db2.gz RKTWYSWYCPYDJG-YFKPBYRVSA-N 1 1 128.175 0.356 40 0 ACABMO CC(C)[C@H]1COC(N)=[NH+]1 83964719 343628873 /nfs/dbraw/zinc/62/88/73/343628873.db2.gz RKTWYSWYCPYDJG-RXMQYKEDSA-N 1 1 128.175 0.356 40 0 ACABMO CC[C@H](C)[C@H]1COC(N)=[NH+]1 83964459 343629022 /nfs/dbraw/zinc/62/90/22/343629022.db2.gz VCTXFDDKPQYWRY-NTSWFWBYSA-N 1 1 142.202 0.746 40 0 ACABMO CC[C@H](C)[C@@H]1COC(N)=[NH+]1 83964455 343629034 /nfs/dbraw/zinc/62/90/34/343629034.db2.gz VCTXFDDKPQYWRY-WDSKDSINSA-N 1 1 142.202 0.746 40 0 ACABMO Cc1cc(CNCC[NH+](C)C)n(C)n1 84243764 343632967 /nfs/dbraw/zinc/63/29/67/343632967.db2.gz WTJDQBOLGPHMBS-UHFFFAOYSA-N 1 1 196.298 0.380 40 0 ACABMO C[N@@H+]1CC[C@@H](O)[C@H](F)C1 84309089 343633569 /nfs/dbraw/zinc/63/35/69/343633569.db2.gz HYJMPMKNCACNOC-PHDIDXHHSA-N 1 1 133.166 0.021 40 0 ACABMO C[N@H+]1CC[C@@H](O)[C@H](F)C1 84309089 343633572 /nfs/dbraw/zinc/63/35/72/343633572.db2.gz HYJMPMKNCACNOC-PHDIDXHHSA-N 1 1 133.166 0.021 40 0 ACABMO C[N@@H+]1CC[C@H](O)[C@H](F)C1 84309086 343633781 /nfs/dbraw/zinc/63/37/81/343633781.db2.gz HYJMPMKNCACNOC-RITPCOANSA-N 1 1 133.166 0.021 40 0 ACABMO C[N@H+]1CC[C@H](O)[C@H](F)C1 84309086 343633783 /nfs/dbraw/zinc/63/37/83/343633783.db2.gz HYJMPMKNCACNOC-RITPCOANSA-N 1 1 133.166 0.021 40 0 ACABMO C[N@@H+]1CC[C@@H]2CCCN[C@@H]21 84327567 343634256 /nfs/dbraw/zinc/63/42/56/343634256.db2.gz OXTYZLXHSRSSKX-JGVFFNPUSA-N 1 1 140.230 0.648 40 0 ACABMO C[N@H+]1CC[C@@H]2CCCN[C@@H]21 84327567 343634257 /nfs/dbraw/zinc/63/42/57/343634257.db2.gz OXTYZLXHSRSSKX-JGVFFNPUSA-N 1 1 140.230 0.648 40 0 ACABMO C[N@@H+]1CC[C@H]2CCCN[C@@H]21 84327565 343634323 /nfs/dbraw/zinc/63/43/23/343634323.db2.gz OXTYZLXHSRSSKX-HTQZYQBOSA-N 1 1 140.230 0.648 40 0 ACABMO C[N@H+]1CC[C@H]2CCCN[C@@H]21 84327565 343634326 /nfs/dbraw/zinc/63/43/26/343634326.db2.gz OXTYZLXHSRSSKX-HTQZYQBOSA-N 1 1 140.230 0.648 40 0 ACABMO CC(C)Cn1nnc2c1CC[NH2+]C2 85004580 343638412 /nfs/dbraw/zinc/63/84/12/343638412.db2.gz WCAYLHUGDPCYIM-UHFFFAOYSA-N 1 1 180.255 0.580 40 0 ACABMO CC1CC(CN2CC[NH2+]CC2)C1 85393999 343643063 /nfs/dbraw/zinc/64/30/63/343643063.db2.gz QNZLFERHHZEJDV-UHFFFAOYSA-N 1 1 168.284 0.938 40 0 ACABMO Cc1c(CNCC[NH+](C)C)cnn1C 86551849 343652389 /nfs/dbraw/zinc/65/23/89/343652389.db2.gz FKZGHQISKLANQN-UHFFFAOYSA-N 1 1 196.298 0.380 40 0 ACABMO C[C@H]1[C@H]2C[NH2+]C[C@H](C2)C[N@H+]1C 95093780 343680613 /nfs/dbraw/zinc/68/06/13/343680613.db2.gz ZOZTXSUKLSCEGM-XHNCKOQMSA-N 1 1 154.257 0.546 40 0 ACABMO COCC[N@H+]1C[C@@H]2C[NH2+][C@H](C)[C@@H](C2)C1 95093774 343680647 /nfs/dbraw/zinc/68/06/47/343680647.db2.gz BLSKHUSLROYWLV-VWYCJHECSA-N 1 1 198.310 0.563 40 0 ACABMO COCCN1C[C@@H]2C[NH2+][C@H](C)[C@@H](C2)C1 95093774 343680648 /nfs/dbraw/zinc/68/06/48/343680648.db2.gz BLSKHUSLROYWLV-VWYCJHECSA-N 1 1 198.310 0.563 40 0 ACABMO [NH3+]C1(c2nncs2)CC1 95094248 343681472 /nfs/dbraw/zinc/68/14/72/343681472.db2.gz MIIKWFPOSKHANC-UHFFFAOYSA-N 1 1 141.199 0.486 40 0 ACABMO CC[C@@]1([NH3+])CN2CCC1CC2 95097606 343681716 /nfs/dbraw/zinc/68/17/16/343681716.db2.gz ZFYHVFICRYOGBQ-SECBINFHSA-N 1 1 154.257 0.820 40 0 ACABMO C[N@H+]1CCC[C@H](n2cc(N)nn2)C1 95097697 343681912 /nfs/dbraw/zinc/68/19/12/343681912.db2.gz YTYIQNFIJSKKPA-ZETCQYMHSA-N 1 1 181.243 0.127 40 0 ACABMO CC[C@]1([NH3+])CN2CCC1CC2 95097605 343681950 /nfs/dbraw/zinc/68/19/50/343681950.db2.gz ZFYHVFICRYOGBQ-VIFPVBQESA-N 1 1 154.257 0.820 40 0 ACABMO C[N@H+]1CCC[C@@H](n2cc(N)nn2)C1 95097698 343682016 /nfs/dbraw/zinc/68/20/16/343682016.db2.gz YTYIQNFIJSKKPA-SSDOTTSWSA-N 1 1 181.243 0.127 40 0 ACABMO CN(C)c1ccc(C=O)c(N)[nH+]1 95764073 343687809 /nfs/dbraw/zinc/68/78/09/343687809.db2.gz XTUVHSMGTQWALI-UHFFFAOYSA-N 1 1 165.196 0.542 40 0 ACABMO C[N@H+]1CC[C@@H](C2OCCO2)C1 95936791 343691763 /nfs/dbraw/zinc/69/17/63/343691763.db2.gz ZVGPTNYXIQBVKF-SSDOTTSWSA-N 1 1 157.213 0.311 40 0 ACABMO C[N@H+]1CC[C@H](C2OCCO2)C1 95936790 343691773 /nfs/dbraw/zinc/69/17/73/343691773.db2.gz ZVGPTNYXIQBVKF-ZETCQYMHSA-N 1 1 157.213 0.311 40 0 ACABMO C[N@H+]1CC[C@]2(CCCO2)C1 96051028 343694293 /nfs/dbraw/zinc/69/42/93/343694293.db2.gz BSTAKPHVNCQMES-MRVPVSSYSA-N 1 1 141.214 0.871 40 0 ACABMO CC[C@H](C)[N@@H+]1CCOC2(CNC2)C1 96050995 343694384 /nfs/dbraw/zinc/69/43/84/343694384.db2.gz DLKCZGZIXJFTFR-VIFPVBQESA-N 1 1 184.283 0.459 40 0 ACABMO CC[C@H](C)[N@H+]1CCOC2(CNC2)C1 96050995 343694387 /nfs/dbraw/zinc/69/43/87/343694387.db2.gz DLKCZGZIXJFTFR-VIFPVBQESA-N 1 1 184.283 0.459 40 0 ACABMO C[N@H+]1CC[C@@]2(CCCO2)C1 96051029 343694427 /nfs/dbraw/zinc/69/44/27/343694427.db2.gz BSTAKPHVNCQMES-QMMMGPOBSA-N 1 1 141.214 0.871 40 0 ACABMO CC[C@@]1(C)C[NH2+]C[C@@H](C)N1 96125873 343694799 /nfs/dbraw/zinc/69/47/99/343694799.db2.gz QWYAKSBEBDNWID-SFYZADRCSA-N 1 1 142.246 0.736 40 0 ACABMO CC[C@@]1(C)C[NH2+]C[C@H](C)N1 96125871 343694814 /nfs/dbraw/zinc/69/48/14/343694814.db2.gz QWYAKSBEBDNWID-YUMQZZPRSA-N 1 1 142.246 0.736 40 0 ACABMO CC[C@]1(C)C[NH2+]C[C@@H](C)N1 96125872 343694999 /nfs/dbraw/zinc/69/49/99/343694999.db2.gz QWYAKSBEBDNWID-HTQZYQBOSA-N 1 1 142.246 0.736 40 0 ACABMO C[N@H+]1CCC[C@H](C[NH2+]CC(=O)[O-])C1 96319954 343695792 /nfs/dbraw/zinc/69/57/92/343695792.db2.gz LFSQIGFTDQTQBK-MRVPVSSYSA-N 1 1 186.255 0.002 40 0 ACABMO C[N@H+]1CCC[C@@H](C[NH2+]CC(=O)[O-])C1 96319955 343696063 /nfs/dbraw/zinc/69/60/63/343696063.db2.gz LFSQIGFTDQTQBK-QMMMGPOBSA-N 1 1 186.255 0.002 40 0 ACABMO C[C@]([NH3+])(CN)c1ccncc1 96509471 343697354 /nfs/dbraw/zinc/69/73/54/343697354.db2.gz CCJNSBZSKFASSY-QMMMGPOBSA-N 1 1 151.213 0.214 40 0 ACABMO CCn1nccc1-c1nc(C[NH3+])no1 96511452 343697632 /nfs/dbraw/zinc/69/76/32/343697632.db2.gz HSBNCWKCWMIUGX-UHFFFAOYSA-N 1 1 193.210 0.412 40 0 ACABMO CCn1ccc(-c2nc(C[NH3+])no2)n1 96511442 343697800 /nfs/dbraw/zinc/69/78/00/343697800.db2.gz VGKZQTHSKFRQRL-UHFFFAOYSA-N 1 1 193.210 0.412 40 0 ACABMO CN(C)CC[NH2+]Cc1ccn(C)n1 96524388 343698166 /nfs/dbraw/zinc/69/81/66/343698166.db2.gz DKUXXWLYRLCTAO-UHFFFAOYSA-N 1 1 182.271 0.071 40 0 ACABMO Cc1cc(CN2CCC[NH2+]CC2)n[nH]1 96523662 343698548 /nfs/dbraw/zinc/69/85/48/343698548.db2.gz NSQSEWHQHSVIOE-UHFFFAOYSA-N 1 1 194.282 0.513 40 0 ACABMO CC(C)n1cc(C(=O)C[NH3+])cn1 96525741 343698712 /nfs/dbraw/zinc/69/87/12/343698712.db2.gz PZSILRCMKOHUSL-UHFFFAOYSA-N 1 1 167.212 0.605 40 0 ACABMO CN1C(=O)[C@H]([NH3+])[C@H]1c1cccc(F)c1 96526111 343698732 /nfs/dbraw/zinc/69/87/32/343698732.db2.gz MOWKJDMCJAISNC-RKDXNWHRSA-N 1 1 194.209 0.666 40 0 ACABMO CN1C(=O)[C@@H]([NH3+])[C@H]1c1ccc(F)cc1 96526116 343698810 /nfs/dbraw/zinc/69/88/10/343698810.db2.gz ZBYRVAMORWQPFU-DTWKUNHWSA-N 1 1 194.209 0.666 40 0 ACABMO CN1C(=O)[C@@H]([NH3+])[C@H]1c1cccc(F)c1 96526108 343698827 /nfs/dbraw/zinc/69/88/27/343698827.db2.gz MOWKJDMCJAISNC-DTWKUNHWSA-N 1 1 194.209 0.666 40 0 ACABMO CN1C(=O)[C@@H]([NH3+])[C@@H]1c1ccc(F)cc1 96526117 343698887 /nfs/dbraw/zinc/69/88/87/343698887.db2.gz ZBYRVAMORWQPFU-IUCAKERBSA-N 1 1 194.209 0.666 40 0 ACABMO CC(C)[N@H+]1CC[C@@]2(CNCCO2)C1 96526543 343698927 /nfs/dbraw/zinc/69/89/27/343698927.db2.gz MTNHQXVKWHMIRR-SNVBAGLBSA-N 1 1 184.283 0.459 40 0 ACABMO CC(C)[N@H+]1CC[C@]2(CNCCO2)C1 96526541 343698961 /nfs/dbraw/zinc/69/89/61/343698961.db2.gz MTNHQXVKWHMIRR-JTQLQIEISA-N 1 1 184.283 0.459 40 0 ACABMO CN1C(=O)[C@H]([NH3+])[C@@H]1c1cccc(F)c1 96526114 343699037 /nfs/dbraw/zinc/69/90/37/343699037.db2.gz MOWKJDMCJAISNC-BDAKNGLRSA-N 1 1 194.209 0.666 40 0 ACABMO CN1C(=O)[C@H]([NH3+])[C@H]1c1ccc(F)cc1 96526119 343699042 /nfs/dbraw/zinc/69/90/42/343699042.db2.gz ZBYRVAMORWQPFU-RKDXNWHRSA-N 1 1 194.209 0.666 40 0 ACABMO C[N@H+]1[C@H]2CC[C@@H]1C[C@H](CO)C2 100017946 343708815 /nfs/dbraw/zinc/70/88/15/343708815.db2.gz BIGDJAVQKHVADY-AYMMMOKOSA-N 1 1 155.241 0.852 40 0 ACABMO CCC[N@H+]1CCC(O)=C(C(C)=O)C1 100129058 343711367 /nfs/dbraw/zinc/71/13/67/343711367.db2.gz RWBKNDNTZQXOFU-SECBINFHSA-N 1 1 183.251 0.876 40 0 ACABMO CCC[N@H+]1CCC(O)=C(C(C)=O)C1 100129057 343711437 /nfs/dbraw/zinc/71/14/37/343711437.db2.gz RWBKNDNTZQXOFU-VIFPVBQESA-N 1 1 183.251 0.876 40 0 ACABMO Cc1ccc2c(c1)NC(=O)[C@@H]2[NH3+] 100133906 343711527 /nfs/dbraw/zinc/71/15/27/343711527.db2.gz NDNSBBUGJCECSF-MRVPVSSYSA-N 1 1 162.192 0.947 40 0 ACABMO CN1[C@@H]2CC[C@H]1[C@H]([NH3+])CC2 104598890 343733436 /nfs/dbraw/zinc/73/34/36/343733436.db2.gz DVWWFIRHFFEWAP-RNJXMRFFSA-N 1 1 140.230 0.570 40 0 ACABMO C[N@@H+]1[C@@H]2CC[C@H]1[C@H](N)CC2 104598890 343733437 /nfs/dbraw/zinc/73/34/37/343733437.db2.gz DVWWFIRHFFEWAP-RNJXMRFFSA-N 1 1 140.230 0.570 40 0 ACABMO C[N@H+]1[C@@H]2CC[C@H]1[C@H](N)CC2 104598890 343733438 /nfs/dbraw/zinc/73/34/38/343733438.db2.gz DVWWFIRHFFEWAP-RNJXMRFFSA-N 1 1 140.230 0.570 40 0 ACABMO C[C@H]1CC[N@H+](C)[C@@H](CN)C1 101629580 343724501 /nfs/dbraw/zinc/72/45/01/343724501.db2.gz SQAOMMIAXLVXMC-JGVFFNPUSA-N 1 1 142.246 0.675 40 0 in-vitro ACABMO C[C@H]1CC[N@@H+](C)[C@@H](CN)C1 101629580 343724502 /nfs/dbraw/zinc/72/45/02/343724502.db2.gz SQAOMMIAXLVXMC-JGVFFNPUSA-N 1 1 142.246 0.675 40 0 in-vitro ACABMO C[N@H+]1[C@@H]2C=C[C@H]1C[C@@H](O)C2 101661466 343724928 /nfs/dbraw/zinc/72/49/28/343724928.db2.gz GXSKBBRWKUAYEJ-JIGDXULJSA-N 1 1 139.198 0.380 40 0 ACABMO C[N@@H+]1[C@@H]2CSC[C@H]1C[C@@H](O)C2 102263554 343725952 /nfs/dbraw/zinc/72/59/52/343725952.db2.gz DSYHKDDLZXNWCG-RNLVFQAGSA-N 1 1 173.281 0.557 40 0 ACABMO C[N@@H+]1[C@@H]2CSC[C@H]1C[C@H](O)C2 102263551 343725958 /nfs/dbraw/zinc/72/59/58/343725958.db2.gz DSYHKDDLZXNWCG-JIGDXULJSA-N 1 1 173.281 0.557 40 0 ACABMO C[C@H]1C[N@@H+](C)[C@H](C)C[C@H]1O 102981566 343726464 /nfs/dbraw/zinc/72/64/64/343726464.db2.gz ZMPIXCGEZCZGGJ-XLPZGREQSA-N 1 1 143.230 0.707 40 0 ACABMO C[C@H]1[C@H](C)C[C@H](O)C[N@H+]1C 102981581 343726485 /nfs/dbraw/zinc/72/64/85/343726485.db2.gz JTTKTZJDDQRYJR-CSMHCCOUSA-N 1 1 143.230 0.707 40 0 ACABMO C[C@H]1C[N@@H+](C)[C@@H](C)C[C@H]1O 102981570 343726497 /nfs/dbraw/zinc/72/64/97/343726497.db2.gz ZMPIXCGEZCZGGJ-BIIVOSGPSA-N 1 1 143.230 0.707 40 0 ACABMO C[C@H]1[C@H](C)C[C@@H](O)C[N@H+]1C 102981579 343726520 /nfs/dbraw/zinc/72/65/20/343726520.db2.gz JTTKTZJDDQRYJR-GJMOJQLCSA-N 1 1 143.230 0.707 40 0 ACABMO CC(C)[N@H+]1C[C@H](O)C[C@@H]1C 107218405 343747287 /nfs/dbraw/zinc/74/72/87/343747287.db2.gz XTBRTPMIUKLFRC-JGVFFNPUSA-N 1 1 143.230 0.850 40 0 ACABMO CC(C)[N@H+]1C[C@@H](O)C[C@@H]1C 107218398 343747467 /nfs/dbraw/zinc/74/74/67/343747467.db2.gz XTBRTPMIUKLFRC-YUMQZZPRSA-N 1 1 143.230 0.850 40 0 ACABMO C[NH+](C)[C@H]1CCNC[C@@H]1F 107272496 343748478 /nfs/dbraw/zinc/74/84/78/343748478.db2.gz ZEHOSWZYOYLIAL-BQBZGAKWSA-N 1 1 146.209 0.248 40 0 ACABMO C[NH+](C)[C@@H]1CCNC[C@@H]1F 107272492 343748526 /nfs/dbraw/zinc/74/85/26/343748526.db2.gz ZEHOSWZYOYLIAL-NKWVEPMBSA-N 1 1 146.209 0.248 40 0 ACABMO Cc1cc(N2CCOCC2)c[nH+]c1N 107846393 343750012 /nfs/dbraw/zinc/75/00/12/343750012.db2.gz KYUXNVVEMYPUMU-UHFFFAOYSA-N 1 1 193.250 0.809 40 0 ACABMO C[N@@H+]1CCNC2(CC2)C1 113097843 343756495 /nfs/dbraw/zinc/75/64/95/343756495.db2.gz OUPIODYKEDELNJ-UHFFFAOYSA-N 1 1 126.203 0.054 40 0 ACABMO C[N@H+]1CCNC2(CC2)C1 113097843 343756496 /nfs/dbraw/zinc/75/64/96/343756496.db2.gz OUPIODYKEDELNJ-UHFFFAOYSA-N 1 1 126.203 0.054 40 0 ACABMO CC(C)[C@H]1C[C@@H](O)C[N@H+]1C 114789166 343764083 /nfs/dbraw/zinc/76/40/83/343764083.db2.gz WQJPWWJGZCMHAK-HTQZYQBOSA-N 1 1 143.230 0.707 40 0 ACABMO C1=C([NH+]2CCOCC2)COCC1 114748118 343764157 /nfs/dbraw/zinc/76/41/57/343764157.db2.gz VYKGOZPSSRWSOR-UHFFFAOYSA-N 1 1 169.224 0.623 40 0 ACABMO CC(C)[C@H]1C[C@H](O)C[N@H+]1C 114789169 343764262 /nfs/dbraw/zinc/76/42/62/343764262.db2.gz WQJPWWJGZCMHAK-JGVFFNPUSA-N 1 1 143.230 0.707 40 0 ACABMO CC(C)[C@@H]1C[C@@H](O)C[N@H+]1C 114789164 343764397 /nfs/dbraw/zinc/76/43/97/343764397.db2.gz WQJPWWJGZCMHAK-SFYZADRCSA-N 1 1 143.230 0.707 40 0 ACABMO CC(C)[C@@H]1C[C@H](O)C[N@H+]1C 114789168 343764401 /nfs/dbraw/zinc/76/44/01/343764401.db2.gz WQJPWWJGZCMHAK-YUMQZZPRSA-N 1 1 143.230 0.707 40 0 ACABMO Cc1nn(C)cc1CNCC[NH+](C)C 125920129 343792720 /nfs/dbraw/zinc/79/27/20/343792720.db2.gz MSRKODBMWVKEHJ-UHFFFAOYSA-N 1 1 196.298 0.380 40 0 ACABMO CN1CC[NH+](CCn2cccn2)CC1 132756773 343903729 /nfs/dbraw/zinc/90/37/29/343903729.db2.gz PJHXZCQRVMJDRM-UHFFFAOYSA-N 1 1 194.282 0.131 40 0 ACABMO C[N@H+]1CCCN(c2ncccn2)CC1 140231295 343998845 /nfs/dbraw/zinc/99/88/45/343998845.db2.gz BGVSSOFBNOORQA-UHFFFAOYSA-N 1 1 192.266 0.619 40 0 ACABMO CN(C)C(=O)[C@@H]1CCC[N@@H+](C)C1 141277591 344004685 /nfs/dbraw/zinc/00/46/85/344004685.db2.gz GHJMFLHSVUMQMV-MRVPVSSYSA-N 1 1 170.256 0.416 40 0 ACABMO CN(C)C(=O)[C@H]1CCC[N@@H+](C)C1 141277409 344004787 /nfs/dbraw/zinc/00/47/87/344004787.db2.gz GHJMFLHSVUMQMV-QMMMGPOBSA-N 1 1 170.256 0.416 40 0 ACABMO C[N@H+]1C[C@@H]2CN(C(=O)C3CC3)C[C@@H]2C1 141947982 344009351 /nfs/dbraw/zinc/00/93/51/344009351.db2.gz PGOFQHMNZDMFOH-AOOOYVTPSA-N 1 1 194.278 0.416 40 0 ACABMO CC[C@H]1C[C@@H](O)C[N@H+]1C 142074484 344009750 /nfs/dbraw/zinc/00/97/50/344009750.db2.gz FURNMEPKFZVDQO-NKWVEPMBSA-N 1 1 129.203 0.461 40 0 ACABMO CC[C@H]1C[C@H](O)C[N@H+]1C 142074076 344009753 /nfs/dbraw/zinc/00/97/53/344009753.db2.gz FURNMEPKFZVDQO-BQBZGAKWSA-N 1 1 129.203 0.461 40 0 ACABMO CC[C@@H]1C[C@H](O)C[N@H+]1C 142073860 344009835 /nfs/dbraw/zinc/00/98/35/344009835.db2.gz FURNMEPKFZVDQO-RQJHMYQMSA-N 1 1 129.203 0.461 40 0 ACABMO CC[C@@H]1C[C@@H](O)C[N@H+]1C 142074279 344009898 /nfs/dbraw/zinc/00/98/98/344009898.db2.gz FURNMEPKFZVDQO-RNFRBKRXSA-N 1 1 129.203 0.461 40 0 ACABMO Cc1cn(C)c(NN)[nH+]1 144010199 344023384 /nfs/dbraw/zinc/02/33/84/344023384.db2.gz PHDGRWYYUUPLPB-UHFFFAOYSA-N 1 1 126.163 0.014 40 0 ACABMO CN(C)[C@@H]1CCC[N@H+]1C 144788330 344029382 /nfs/dbraw/zinc/02/93/82/344029382.db2.gz NZPPIMUZBKAXCA-ZETCQYMHSA-N 1 1 128.219 0.600 40 0 ACABMO O=C1NCNc2cc[nH+]cc21 145590350 344034682 /nfs/dbraw/zinc/03/46/82/344034682.db2.gz VHKYIBHFIHGULA-UHFFFAOYSA-N 1 1 149.153 0.194 40 0 ACABMO CO[C@@H]1CC[NH2+]CC1(F)F 145851935 344036488 /nfs/dbraw/zinc/03/64/88/344036488.db2.gz IFTWHKUWEKBXCG-RXMQYKEDSA-N 1 1 151.156 0.630 40 0 ACABMO CO[C@H]1CC[NH2+]CC1(F)F 145852127 344036503 /nfs/dbraw/zinc/03/65/03/344036503.db2.gz IFTWHKUWEKBXCG-YFKPBYRVSA-N 1 1 151.156 0.630 40 0 ACABMO CC1(C)CC[C@H]2CNCC[N@H+]21 146207902 344039401 /nfs/dbraw/zinc/03/94/01/344039401.db2.gz WAANKBFZUWDGAB-QMMMGPOBSA-N 1 1 154.257 0.833 40 0 ACABMO CC1(C)CC[C@@H]2CNCC[N@H+]21 146207698 344039447 /nfs/dbraw/zinc/03/94/47/344039447.db2.gz WAANKBFZUWDGAB-MRVPVSSYSA-N 1 1 154.257 0.833 40 0 ACABMO C[N@@H+]1CCN[C@@H]2CCC[C@H]21 146467673 344040827 /nfs/dbraw/zinc/04/08/27/344040827.db2.gz JRAKMXXJYQPVKX-HTQZYQBOSA-N 1 1 140.230 0.443 40 0 ACABMO C[N@H+]1CCN[C@@H]2CCC[C@H]21 146467673 344040829 /nfs/dbraw/zinc/04/08/29/344040829.db2.gz JRAKMXXJYQPVKX-HTQZYQBOSA-N 1 1 140.230 0.443 40 0 ACABMO C[N@@H+]1CCN[C@H]2CCC[C@H]21 146467843 344040889 /nfs/dbraw/zinc/04/08/89/344040889.db2.gz JRAKMXXJYQPVKX-JGVFFNPUSA-N 1 1 140.230 0.443 40 0 ACABMO C[N@H+]1CCN[C@H]2CCC[C@H]21 146467843 344040890 /nfs/dbraw/zinc/04/08/90/344040890.db2.gz JRAKMXXJYQPVKX-JGVFFNPUSA-N 1 1 140.230 0.443 40 0 ACABMO C[N@@H+]1CC[C@@H](O)[C@@H](F)C1 147267983 344043490 /nfs/dbraw/zinc/04/34/90/344043490.db2.gz HYJMPMKNCACNOC-NTSWFWBYSA-N 1 1 133.166 0.021 40 0 ACABMO C[N@H+]1CC[C@@H](O)[C@@H](F)C1 147267983 344043492 /nfs/dbraw/zinc/04/34/92/344043492.db2.gz HYJMPMKNCACNOC-NTSWFWBYSA-N 1 1 133.166 0.021 40 0 ACABMO C[N@@H+]1CC[C@H](O)[C@@H](F)C1 147268205 344043663 /nfs/dbraw/zinc/04/36/63/344043663.db2.gz HYJMPMKNCACNOC-WDSKDSINSA-N 1 1 133.166 0.021 40 0 ACABMO C[N@H+]1CC[C@H](O)[C@@H](F)C1 147268205 344043666 /nfs/dbraw/zinc/04/36/66/344043666.db2.gz HYJMPMKNCACNOC-WDSKDSINSA-N 1 1 133.166 0.021 40 0 ACABMO CCC[N@H+]1C[C@@H](O)C[C@H]1C 147780196 344045270 /nfs/dbraw/zinc/04/52/70/344045270.db2.gz LFQJYJFQQOIMBU-SFYZADRCSA-N 1 1 143.230 0.852 40 0 ACABMO CCC[N@H+]1C[C@H](O)C[C@H]1C 147780376 344045292 /nfs/dbraw/zinc/04/52/92/344045292.db2.gz LFQJYJFQQOIMBU-HTQZYQBOSA-N 1 1 143.230 0.852 40 0 ACABMO CON(C)C(=O)[C@H]1CCCC[N@H+]1C 150295091 344079183 /nfs/dbraw/zinc/07/91/83/344079183.db2.gz IJOHZEIFXGPCRS-MRVPVSSYSA-N 1 1 186.255 0.491 40 0 ACABMO CON(C)C(=O)[C@@H]1CCCC[N@H+]1C 150294925 344079241 /nfs/dbraw/zinc/07/92/41/344079241.db2.gz IJOHZEIFXGPCRS-QMMMGPOBSA-N 1 1 186.255 0.491 40 0 ACABMO [NH3+]CCCOCc1cnc[nH]1 165109561 344258524 /nfs/dbraw/zinc/25/85/24/344258524.db2.gz NNUFRXMLDBSQHG-UHFFFAOYSA-N 1 1 155.201 0.275 40 0 ACABMO Cc1cc(N2CCOCC2)nc(C)[nH+]1 167585959 344308550 /nfs/dbraw/zinc/30/85/50/344308550.db2.gz FNAPOGMKDIXHRC-UHFFFAOYSA-N 1 1 193.250 0.930 40 0 ACABMO CN1CCC[C@@H]1C[N@H+]1CCC[C@H]1CO 168060744 344319898 /nfs/dbraw/zinc/31/98/98/344319898.db2.gz VAUQXPBOGCJNHH-MNOVXSKESA-N 1 1 198.310 0.537 40 0 ACABMO C[N@@H+]1CCC[C@@H]1CN1CCC[C@H]1CO 168060744 344319901 /nfs/dbraw/zinc/31/99/01/344319901.db2.gz VAUQXPBOGCJNHH-MNOVXSKESA-N 1 1 198.310 0.537 40 0 ACABMO C[N@H+]1CCC[C@@H]1CN1CCC[C@H]1CO 168060744 344319904 /nfs/dbraw/zinc/31/99/04/344319904.db2.gz VAUQXPBOGCJNHH-MNOVXSKESA-N 1 1 198.310 0.537 40 0 ACABMO CCC[N@H+]1C[C@@H](O)C[C@@H]1C 196932977 344359379 /nfs/dbraw/zinc/35/93/79/344359379.db2.gz LFQJYJFQQOIMBU-YUMQZZPRSA-N 1 1 143.230 0.852 40 0 ACABMO CCC[N@H+]1C[C@H](O)C[C@@H]1C 196932962 344359382 /nfs/dbraw/zinc/35/93/82/344359382.db2.gz LFQJYJFQQOIMBU-JGVFFNPUSA-N 1 1 143.230 0.852 40 0 ACABMO Cc1[nH+]c(N)ccc1[C@@H]1CNC(=O)C1 199782000 344361901 /nfs/dbraw/zinc/36/19/01/344361901.db2.gz TWZCYOGIPKFKSJ-ZETCQYMHSA-N 1 1 191.234 0.576 40 0 ACABMO Cc1[nH+]c(N)ccc1[C@H]1CNC(=O)C1 199781982 344361990 /nfs/dbraw/zinc/36/19/90/344361990.db2.gz TWZCYOGIPKFKSJ-SSDOTTSWSA-N 1 1 191.234 0.576 40 0 ACABMO Cc1cc([C@@H]2CNC(=O)C2)c[nH+]c1N 199782384 344362029 /nfs/dbraw/zinc/36/20/29/344362029.db2.gz OTESYLUPJMBJNV-QMMMGPOBSA-N 1 1 191.234 0.576 40 0 ACABMO CC[C@@H]1C[C@H](O)C[N@H+]1CC 201029718 344364067 /nfs/dbraw/zinc/36/40/67/344364067.db2.gz VPAOBYKJVFOOLP-SFYZADRCSA-N 1 1 143.230 0.852 40 0 ACABMO CC[C@H]1C[C@H](O)C[N@H+]1CC 201029752 344364121 /nfs/dbraw/zinc/36/41/21/344364121.db2.gz VPAOBYKJVFOOLP-YUMQZZPRSA-N 1 1 143.230 0.852 40 0 ACABMO CC[C@H]1C[C@@H](O)C[N@H+]1CC 201029822 344364362 /nfs/dbraw/zinc/36/43/62/344364362.db2.gz VPAOBYKJVFOOLP-JGVFFNPUSA-N 1 1 143.230 0.852 40 0 ACABMO CC[C@@H]1C[C@@H](O)C[N@H+]1CC 201029786 344364374 /nfs/dbraw/zinc/36/43/74/344364374.db2.gz VPAOBYKJVFOOLP-HTQZYQBOSA-N 1 1 143.230 0.852 40 0 ACABMO C[C@H]1C[C@@H](O)C[N@H+]1CCF 217872858 344407528 /nfs/dbraw/zinc/40/75/28/344407528.db2.gz GZQCHPVCZPYNCG-NKWVEPMBSA-N 1 1 147.193 0.411 40 0 ACABMO Cc1noc(C[NH+]2CCCC2)n1 204226516 344369383 /nfs/dbraw/zinc/36/93/83/344369383.db2.gz VZWBKWNSDVFCPC-UHFFFAOYSA-N 1 1 167.212 0.974 40 0 ACABMO C[N@H+]1CC[C@@H](c2cc(CCO)on2)C1 205701273 344374146 /nfs/dbraw/zinc/37/41/46/344374146.db2.gz HGKIDVFKNQUMFJ-MRVPVSSYSA-N 1 1 196.250 0.629 40 0 ACABMO C[N@H+]1CC[C@H](c2cc(CCO)on2)C1 205701256 344374154 /nfs/dbraw/zinc/37/41/54/344374154.db2.gz HGKIDVFKNQUMFJ-QMMMGPOBSA-N 1 1 196.250 0.629 40 0 ACABMO CN(C)C[C@]12C[NH2+]C[C@H]1C2 212032396 344379631 /nfs/dbraw/zinc/37/96/31/344379631.db2.gz PSMWJTKRIHUPJA-SFYZADRCSA-N 1 1 140.230 0.158 40 0 ACABMO COC(=O)[C@@]1([NH3+])C[C@]12CCCOC2 213195106 344380689 /nfs/dbraw/zinc/38/06/89/344380689.db2.gz YJJAOAHABOZKOS-IUCAKERBSA-N 1 1 185.223 0.057 40 0 ACABMO C[C@H]1C[NH2+]CC2(CCCC2)N1 212959774 344380819 /nfs/dbraw/zinc/38/08/19/344380819.db2.gz YGBLPCAAJVBKQS-QMMMGPOBSA-N 1 1 154.257 0.881 40 0 ACABMO COC(=O)[C@]1([NH3+])C[C@]12CCCOC2 213195051 344380823 /nfs/dbraw/zinc/38/08/23/344380823.db2.gz YJJAOAHABOZKOS-DTWKUNHWSA-N 1 1 185.223 0.057 40 0 ACABMO COC(=O)[C@]1([NH3+])C[C@@]12CCCOC2 213194940 344380843 /nfs/dbraw/zinc/38/08/43/344380843.db2.gz YJJAOAHABOZKOS-RKDXNWHRSA-N 1 1 185.223 0.057 40 0 ACABMO COC(=O)[C@@]1([NH3+])C[C@@]12CCCOC2 213194992 344380965 /nfs/dbraw/zinc/38/09/65/344380965.db2.gz YJJAOAHABOZKOS-BDAKNGLRSA-N 1 1 185.223 0.057 40 0 ACABMO C[N@H+]1CCC(F)(F)[C@H](N)C1 214911016 344383921 /nfs/dbraw/zinc/38/39/21/344383921.db2.gz OKYUILZOSYJWOX-RXMQYKEDSA-N 1 1 150.172 0.285 40 0 ACABMO C[N@H+]1CCC(F)(F)[C@@H](N)C1 214911065 344383946 /nfs/dbraw/zinc/38/39/46/344383946.db2.gz OKYUILZOSYJWOX-YFKPBYRVSA-N 1 1 150.172 0.285 40 0 ACABMO Cc1nc(NCC[NH3+])cc(N(C)C)n1 217507140 344402384 /nfs/dbraw/zinc/40/23/84/344402384.db2.gz REOQQINJESYSRT-UHFFFAOYSA-N 1 1 195.270 0.222 40 0 ACABMO C[N@@H+]1CC[C@@H]2CCCN[C@H]21 217534979 344402835 /nfs/dbraw/zinc/40/28/35/344402835.db2.gz OXTYZLXHSRSSKX-YUMQZZPRSA-N 1 1 140.230 0.648 40 0 ACABMO C[N@H+]1CC[C@@H]2CCCN[C@H]21 217534979 344402837 /nfs/dbraw/zinc/40/28/37/344402837.db2.gz OXTYZLXHSRSSKX-YUMQZZPRSA-N 1 1 140.230 0.648 40 0 ACABMO C[N@@H+]1CC[C@H]2CCCN[C@H]21 217535069 344403029 /nfs/dbraw/zinc/40/30/29/344403029.db2.gz OXTYZLXHSRSSKX-SFYZADRCSA-N 1 1 140.230 0.648 40 0 ACABMO C[N@H+]1CC[C@H]2CCCN[C@H]21 217535069 344403030 /nfs/dbraw/zinc/40/30/30/344403030.db2.gz OXTYZLXHSRSSKX-SFYZADRCSA-N 1 1 140.230 0.648 40 0 ACABMO CC[C@H]1C[C@@H](O)C[N@H+]1CCOC 217874579 344407484 /nfs/dbraw/zinc/40/74/84/344407484.db2.gz OVNTVNYSCJHULR-DTWKUNHWSA-N 1 1 173.256 0.478 40 0 ACABMO C[C@H]1C[C@H](O)C[N@H+]1CC1CC1 217872657 344407508 /nfs/dbraw/zinc/40/75/08/344407508.db2.gz ZPFXUVVKSJTCDZ-CBAPKCEASA-N 1 1 155.241 0.852 40 0 ACABMO CC[C@H]1C[C@H](O)C[N@H+]1CCF 217875416 344407517 /nfs/dbraw/zinc/40/75/17/344407517.db2.gz MXKKVEPSYNPNCA-YUMQZZPRSA-N 1 1 161.220 0.801 40 0 ACABMO CC[C@@H]1C[C@H](O)C[N@H+]1CCOC 217874636 344407522 /nfs/dbraw/zinc/40/75/22/344407522.db2.gz OVNTVNYSCJHULR-BDAKNGLRSA-N 1 1 173.256 0.478 40 0 ACABMO C[C@H]1C[C@H](O)C[N@H+]1CCF 217873027 344407580 /nfs/dbraw/zinc/40/75/80/344407580.db2.gz GZQCHPVCZPYNCG-BQBZGAKWSA-N 1 1 147.193 0.411 40 0 ACABMO CC[C@H]1C[C@@H](O)C[N@H+]1CCF 217875246 344407591 /nfs/dbraw/zinc/40/75/91/344407591.db2.gz MXKKVEPSYNPNCA-JGVFFNPUSA-N 1 1 161.220 0.801 40 0 ACABMO CC(C)[N@H+]1C[C@H]2NCCO[C@@H]2C1 218698296 344415211 /nfs/dbraw/zinc/41/52/11/344415211.db2.gz QLOLGDLXFSSXPP-RKDXNWHRSA-N 1 1 170.256 0.067 40 0 ACABMO CC(C)N1C[C@H]2[NH2+]CCO[C@@H]2C1 218698296 344415213 /nfs/dbraw/zinc/41/52/13/344415213.db2.gz QLOLGDLXFSSXPP-RKDXNWHRSA-N 1 1 170.256 0.067 40 0 ACABMO CCC[NH2+][C@@H]1CCC[C@@H]1N 218887144 344417861 /nfs/dbraw/zinc/41/78/61/344417861.db2.gz OFKZSBUCFPYDLN-JGVFFNPUSA-N 1 1 142.246 0.866 40 0 ACABMO CCOC(=O)[C@@H]1[NH2+]CC=C1C 222599172 344453444 /nfs/dbraw/zinc/45/34/44/344453444.db2.gz HBDQWZXASDOJQD-SSDOTTSWSA-N 1 1 155.197 0.468 40 0 ACABMO CCOC(=O)[C@H]1[NH2+]CC=C1C 222599101 344453569 /nfs/dbraw/zinc/45/35/69/344453569.db2.gz HBDQWZXASDOJQD-ZETCQYMHSA-N 1 1 155.197 0.468 40 0 ACABMO CN1CCC[N@H+](C2CCOCC2)CC1 223197151 344458094 /nfs/dbraw/zinc/45/80/94/344458094.db2.gz MGVSBZJPRKMVFM-UHFFFAOYSA-N 1 1 198.310 0.803 40 0 ACABMO Cc1[nH+]c2ccc(N)cc2n1CCO 223768215 344463185 /nfs/dbraw/zinc/46/31/85/344463185.db2.gz GFDNUAHDGQLFPM-UHFFFAOYSA-N 1 1 191.234 0.919 40 0 ACABMO CN1C[C@H](C[NH3+])[C@@H](c2ccco2)C1 225607490 344483582 /nfs/dbraw/zinc/48/35/82/344483582.db2.gz JXEZYJBAZKLSKS-IUCAKERBSA-N 1 1 180.251 0.884 40 0 ACABMO CN1C[C@@H](C[NH3+])[C@@H](c2ccco2)C1 225607466 344483666 /nfs/dbraw/zinc/48/36/66/344483666.db2.gz JXEZYJBAZKLSKS-BDAKNGLRSA-N 1 1 180.251 0.884 40 0 ACABMO CC[C@H]1C[N@H+](C)C[C@H]1N 238850473 344823230 /nfs/dbraw/zinc/82/32/30/344823230.db2.gz BUMPPBOTOYSNPL-NKWVEPMBSA-N 1 1 128.219 0.285 40 0 ACABMO CC[C@H]1C[N@@H+](C)C[C@H]1N 238850473 344823231 /nfs/dbraw/zinc/82/32/31/344823231.db2.gz BUMPPBOTOYSNPL-NKWVEPMBSA-N 1 1 128.219 0.285 40 0 ACABMO CC[C@@H]1C[N@H+](C)C[C@H]1N 238850474 344823350 /nfs/dbraw/zinc/82/33/50/344823350.db2.gz BUMPPBOTOYSNPL-RNFRBKRXSA-N 1 1 128.219 0.285 40 0 ACABMO CC[C@@H]1C[N@@H+](C)C[C@H]1N 238850474 344823352 /nfs/dbraw/zinc/82/33/52/344823352.db2.gz BUMPPBOTOYSNPL-RNFRBKRXSA-N 1 1 128.219 0.285 40 0 ACABMO C[C@H]1C[C@]([NH3+])(C(=O)[O-])C[C@@H](C)[N@H+]1C 242538700 344824985 /nfs/dbraw/zinc/82/49/85/344824985.db2.gz JCMXBRFASQJWQK-QMSLJYSESA-N 1 1 186.255 0.271 40 0 ACABMO C[C@H]1CCCC[N@H+]1C[C@H]1COCCN1 242548497 344825191 /nfs/dbraw/zinc/82/51/91/344825191.db2.gz LOKLVVRXLVWIQB-QWRGUYRKSA-N 1 1 198.310 0.849 40 0 ACABMO C[C@]1(CO)CC[N@H+]2CCC[C@H]21 254286881 344935624 /nfs/dbraw/zinc/93/56/24/344935624.db2.gz ODVSMRXEYCFOJW-DTWKUNHWSA-N 1 1 155.241 0.853 40 0 ACABMO CCOC(=O)[C@@H]1CC2(CC2)C[NH2+]1 256050888 344937568 /nfs/dbraw/zinc/93/75/68/344937568.db2.gz GWUNCPVCIYBRIV-ZETCQYMHSA-N 1 1 169.224 0.692 40 0 ACABMO CN1C(=O)[C@@H]([NH3+])[C@]1(C)c1ccncc1 256051090 344938096 /nfs/dbraw/zinc/93/80/96/344938096.db2.gz HQVLNVUSYNQIMR-SCZZXKLOSA-N 1 1 191.234 0.096 40 0 ACABMO CC[C@@]1(C)C[C@]1([NH3+])C(=O)OC 256051234 344938114 /nfs/dbraw/zinc/93/81/14/344938114.db2.gz IIGPNXATCIXAKG-YUMQZZPRSA-N 1 1 157.213 0.677 40 0 ACABMO CN1C(=O)[C@@H]([NH3+])[C@@]1(C)c1ccncc1 256051089 344938138 /nfs/dbraw/zinc/93/81/38/344938138.db2.gz HQVLNVUSYNQIMR-PSASIEDQSA-N 1 1 191.234 0.096 40 0 ACABMO CN1C(=O)[C@H]([NH3+])[C@@]1(C)c1ccncc1 256051091 344938186 /nfs/dbraw/zinc/93/81/86/344938186.db2.gz HQVLNVUSYNQIMR-WCBMZHEXSA-N 1 1 191.234 0.096 40 0 ACABMO CC[C@]1(C)C[C@]1([NH3+])C(=O)OC 256051233 344938212 /nfs/dbraw/zinc/93/82/12/344938212.db2.gz IIGPNXATCIXAKG-SFYZADRCSA-N 1 1 157.213 0.677 40 0 ACABMO CN1C(=O)[C@H]([NH3+])[C@]1(C)c1ccncc1 256051092 344938233 /nfs/dbraw/zinc/93/82/33/344938233.db2.gz HQVLNVUSYNQIMR-WPRPVWTQSA-N 1 1 191.234 0.096 40 0 ACABMO CN1C(=O)[C@H]([NH3+])[C@]1(C)c1cccs1 256051513 344938257 /nfs/dbraw/zinc/93/82/57/344938257.db2.gz JLFQTLDGYDZUEU-CBAPKCEASA-N 1 1 196.275 0.763 40 0 ACABMO CN1C(=O)[C@@H]([NH3+])[C@]1(C)c1cccs1 256051512 344938304 /nfs/dbraw/zinc/93/83/04/344938304.db2.gz JLFQTLDGYDZUEU-APPZFPTMSA-N 1 1 196.275 0.763 40 0 ACABMO CC1(C)C[C@@]1([NH3+])CN 256051767 344938685 /nfs/dbraw/zinc/93/86/85/344938685.db2.gz KLDUQYWOYTVYSC-ZCFIWIBFSA-N 1 1 114.192 0.073 40 0 ACABMO CC1(C)CC[C@@H]2C(=O)NCC[N@H+]21 256052343 344938502 /nfs/dbraw/zinc/93/85/02/344938502.db2.gz MYWSYZROTSOGHX-SSDOTTSWSA-N 1 1 168.240 0.359 40 0 ACABMO CC1(C)C[C@]1([NH3+])CN 256051766 344938676 /nfs/dbraw/zinc/93/86/76/344938676.db2.gz KLDUQYWOYTVYSC-LURJTMIESA-N 1 1 114.192 0.073 40 0 ACABMO CC1(C)CC[C@H]2C(=O)NCC[N@H+]21 256052344 344938833 /nfs/dbraw/zinc/93/88/33/344938833.db2.gz MYWSYZROTSOGHX-ZETCQYMHSA-N 1 1 168.240 0.359 40 0 ACABMO CC[C@@]1(C)C[C@@]1([NH3+])CN 256052999 344938944 /nfs/dbraw/zinc/93/89/44/344938944.db2.gz PPFBATKBRZNGPO-NKWVEPMBSA-N 1 1 128.219 0.463 40 0 ACABMO CC[C@]1(C)C[C@]1([NH3+])CN 256053001 344939044 /nfs/dbraw/zinc/93/90/44/344939044.db2.gz PPFBATKBRZNGPO-RQJHMYQMSA-N 1 1 128.219 0.463 40 0 ACABMO Cc1cnn(C)c1CNCC[NH+](C)C 256053132 344939200 /nfs/dbraw/zinc/93/92/00/344939200.db2.gz QDSMOZWUVZXWQD-UHFFFAOYSA-N 1 1 196.298 0.380 40 0 ACABMO CC[C@@]1(C)C[C@]1([NH3+])CN 256052998 344939307 /nfs/dbraw/zinc/93/93/07/344939307.db2.gz PPFBATKBRZNGPO-BQBZGAKWSA-N 1 1 128.219 0.463 40 0 ACABMO CN1C(=O)[C@H]([NH3+])[C@@]1(C)c1ccco1 256053436 344939453 /nfs/dbraw/zinc/93/94/53/344939453.db2.gz RLZCRYFMEMOHIW-IONNQARKSA-N 1 1 180.207 0.294 40 0 ACABMO CN1C(=O)[C@H]([NH3+])[C@]1(C)c1ccco1 256053435 344939525 /nfs/dbraw/zinc/93/95/25/344939525.db2.gz RLZCRYFMEMOHIW-CBAPKCEASA-N 1 1 180.207 0.294 40 0 ACABMO CN1C(=O)[C@@H]([NH3+])[C@@]1(C)c1ccco1 256053437 344939619 /nfs/dbraw/zinc/93/96/19/344939619.db2.gz RLZCRYFMEMOHIW-VXNVDRBHSA-N 1 1 180.207 0.294 40 0 ACABMO CCn1ccc(C[NH2+]CCN(C)C)n1 256054094 344939755 /nfs/dbraw/zinc/93/97/55/344939755.db2.gz UXFSQLXETSNVLV-UHFFFAOYSA-N 1 1 196.298 0.554 40 0 ACABMO CN1C(=O)[C@@H]([NH3+])[C@]1(C)c1ccco1 256053434 344939776 /nfs/dbraw/zinc/93/97/76/344939776.db2.gz RLZCRYFMEMOHIW-APPZFPTMSA-N 1 1 180.207 0.294 40 0 ACABMO C[N@H+]1CC[C@]2(C)NC(=O)CC[C@H]12 257323794 344941408 /nfs/dbraw/zinc/94/14/08/344941408.db2.gz WLVLMWOBAZGHAX-CBAPKCEASA-N 1 1 168.240 0.359 40 0 ACABMO Cc1nccc(C2C[NH+](C)C2)n1 257260619 344941438 /nfs/dbraw/zinc/94/14/38/344941438.db2.gz LDQNRIXFOWKCSV-UHFFFAOYSA-N 1 1 163.224 0.814 40 0 ACABMO c1n[nH]c2c1CC[C@@H]1C[NH2+]C[C@H]21 257228049 344941580 /nfs/dbraw/zinc/94/15/80/344941580.db2.gz FSCBFEFTBALJCJ-SVRRBLITSA-N 1 1 163.224 0.659 40 0 ACABMO c1n[nH]c2c1CC[C@@H]1C[NH2+]C[C@@H]21 257228047 344941610 /nfs/dbraw/zinc/94/16/10/344941610.db2.gz FSCBFEFTBALJCJ-HTRCEHHLSA-N 1 1 163.224 0.659 40 0 ACABMO CNC(=O)c1c[nH]nc1[C@@H]1CCC[NH2+]1 257267904 344941613 /nfs/dbraw/zinc/94/16/13/344941613.db2.gz MJJMHLSKGSOMDJ-ZETCQYMHSA-N 1 1 194.238 0.194 40 0 ACABMO CC(C)c1[nH+]ccn1[C@H]1COC[C@@H]1O 306253676 345145251 /nfs/dbraw/zinc/14/52/51/345145251.db2.gz KUACLYJQEWHOFB-IUCAKERBSA-N 1 1 196.250 0.939 40 0 ACABMO CC(C)c1[nH+]ccn1[C@@H]1COC[C@H]1O 306253677 345145515 /nfs/dbraw/zinc/14/55/15/345145515.db2.gz KUACLYJQEWHOFB-RKDXNWHRSA-N 1 1 196.250 0.939 40 0 ACABMO Cn1cnnc1C[NH+]1CCCC1 306679788 345541664 /nfs/dbraw/zinc/54/16/64/345541664.db2.gz ITMYBBYHLAJHOZ-UHFFFAOYSA-N 1 1 166.228 0.411 40 0 ACABMO C[NH+]1CCN(C[C@@H]2CCCCO2)CC1 306824884 345639495 /nfs/dbraw/zinc/63/94/95/345639495.db2.gz VIZBTUCZSONBFW-NSHDSACASA-N 1 1 198.310 0.803 40 0 ACABMO C[NH+]1CCN(C[C@H]2CCCCO2)CC1 306824883 345639566 /nfs/dbraw/zinc/63/95/66/345639566.db2.gz VIZBTUCZSONBFW-LLVKDONJSA-N 1 1 198.310 0.803 40 0 ACABMO Cc1[nH+]ccn1[C@H]1COC[C@@H]1O 307065550 345789400 /nfs/dbraw/zinc/78/94/00/345789400.db2.gz RWRPTVDSEVXCAX-YUMQZZPRSA-N 1 1 168.196 0.124 40 0 ACABMO Cc1[nH+]ccn1[C@H]1COC[C@H]1O 307065548 345789550 /nfs/dbraw/zinc/78/95/50/345789550.db2.gz RWRPTVDSEVXCAX-JGVFFNPUSA-N 1 1 168.196 0.124 40 0 ACABMO Cc1[nH+]ccn1[C@@H]1COC[C@@H]1O 307065549 345789580 /nfs/dbraw/zinc/78/95/80/345789580.db2.gz RWRPTVDSEVXCAX-SFYZADRCSA-N 1 1 168.196 0.124 40 0 ACABMO Cc1[nH+]ccn1[C@@H]1COC[C@H]1O 307065547 345789807 /nfs/dbraw/zinc/78/98/07/345789807.db2.gz RWRPTVDSEVXCAX-HTQZYQBOSA-N 1 1 168.196 0.124 40 0 ACABMO CNC(=O)CC[N@@H+]1CCC=C(F)C1 307523381 346090313 /nfs/dbraw/zinc/09/03/13/346090313.db2.gz CJFLFSNYBXLTMY-UHFFFAOYSA-N 1 1 186.230 0.682 40 0 ACABMO CNC(=O)CC[N@H+]1CCC=C(F)C1 307523381 346090316 /nfs/dbraw/zinc/09/03/16/346090316.db2.gz CJFLFSNYBXLTMY-UHFFFAOYSA-N 1 1 186.230 0.682 40 0 ACABMO C[C@H]1C[N@H+](CC(N)=O)CCC1(F)F 307729346 346206803 /nfs/dbraw/zinc/20/68/03/346206803.db2.gz FVXZVDCSJVVKLV-LURJTMIESA-N 1 1 192.209 0.449 40 0 ACABMO C[C@H]1C[N@@H+](CC(N)=O)CCC1(F)F 307729346 346206806 /nfs/dbraw/zinc/20/68/06/346206806.db2.gz FVXZVDCSJVVKLV-LURJTMIESA-N 1 1 192.209 0.449 40 0 ACABMO C[C@H]1CCC[N@H+]([C@H]2CCCNC2=O)C1 334473882 346348547 /nfs/dbraw/zinc/34/85/47/346348547.db2.gz LTLMJQSAFAFDAE-UWVGGRQHSA-N 1 1 196.294 0.997 40 0 ACABMO C[C@H]1CCC[N@H+]([C@@H]2CCCNC2=O)C1 334473886 346349925 /nfs/dbraw/zinc/34/99/25/346349925.db2.gz LTLMJQSAFAFDAE-VHSXEESVSA-N 1 1 196.294 0.997 40 0 ACABMO N[C@@H]1CC[NH2+]C12CCCC2 401401014 346605811 /nfs/dbraw/zinc/60/58/11/346605811.db2.gz PQIKSOGSQGAJNI-SSDOTTSWSA-N 1 1 140.230 0.620 40 0 ACABMO N[C@H]1CC[NH2+]C12CCCC2 401401022 346606187 /nfs/dbraw/zinc/60/61/87/346606187.db2.gz PQIKSOGSQGAJNI-ZETCQYMHSA-N 1 1 140.230 0.620 40 0 ACABMO COC[C@@H]1CC(F)(F)C[NH2+]1 409423364 346680482 /nfs/dbraw/zinc/68/04/82/346680482.db2.gz QGFGMIORECLFII-YFKPBYRVSA-N 1 1 151.156 0.630 40 0 ACABMO COC[C@H]1CC(F)(F)C[NH2+]1 409423356 346680853 /nfs/dbraw/zinc/68/08/53/346680853.db2.gz QGFGMIORECLFII-RXMQYKEDSA-N 1 1 151.156 0.630 40 0 ACABMO [NH3+]C[C@]12CCCC[N@@H+]1CCC2 409433799 346696685 /nfs/dbraw/zinc/69/66/85/346696685.db2.gz TXSRTEWKMAEDHK-SECBINFHSA-N 1 1 154.257 0.964 40 0 ACABMO NC[C@]12CCCC[N@H+]1CCC2 409433799 346696690 /nfs/dbraw/zinc/69/66/90/346696690.db2.gz TXSRTEWKMAEDHK-SECBINFHSA-N 1 1 154.257 0.964 40 0 ACABMO NC[C@]12CCCC[N@@H+]1CCC2 409433799 346696693 /nfs/dbraw/zinc/69/66/93/346696693.db2.gz TXSRTEWKMAEDHK-SECBINFHSA-N 1 1 154.257 0.964 40 0 ACABMO [NH3+]C[C@@]12CCCC[N@@H+]1CCC2 409433800 346696868 /nfs/dbraw/zinc/69/68/68/346696868.db2.gz TXSRTEWKMAEDHK-VIFPVBQESA-N 1 1 154.257 0.964 40 0 ACABMO NC[C@@]12CCCC[N@H+]1CCC2 409433800 346696871 /nfs/dbraw/zinc/69/68/71/346696871.db2.gz TXSRTEWKMAEDHK-VIFPVBQESA-N 1 1 154.257 0.964 40 0 ACABMO NC[C@@]12CCCC[N@@H+]1CCC2 409433800 346696874 /nfs/dbraw/zinc/69/68/74/346696874.db2.gz TXSRTEWKMAEDHK-VIFPVBQESA-N 1 1 154.257 0.964 40 0 ACABMO OC[C@@]12CCC[N@H+]1C[C@H](F)C2 584620176 346730675 /nfs/dbraw/zinc/73/06/75/346730675.db2.gz QAJRFPVPHUYVFE-SFYZADRCSA-N 1 1 159.204 0.555 40 0 ACABMO COC(F)(F)[C@H]1CCC[NH2+]1 618255084 347187601 /nfs/dbraw/zinc/18/76/01/347187601.db2.gz VKCAHYPPZLXCEQ-RXMQYKEDSA-N 1 1 151.156 0.978 40 0 ACABMO COC(F)(F)[C@@H]1CCC[NH2+]1 618255085 347187629 /nfs/dbraw/zinc/18/76/29/347187629.db2.gz VKCAHYPPZLXCEQ-YFKPBYRVSA-N 1 1 151.156 0.978 40 0 ACABMO CC1(C)CO[C@H](C[N@H+]2CC[C@H](O)C2)C1 639476682 347519732 /nfs/dbraw/zinc/51/97/32/347519732.db2.gz QPYOQEHVJMRXCP-UWVGGRQHSA-N 1 1 199.294 0.868 40 0 ACABMO CC1(C)CO[C@@H](C[N@H+]2CC[C@H](O)C2)C1 639476683 347519875 /nfs/dbraw/zinc/51/98/75/347519875.db2.gz QPYOQEHVJMRXCP-VHSXEESVSA-N 1 1 199.294 0.868 40 0 ACABMO O=c1[nH]n(-c2ccc(F)cc2)n[o+]1 51138 351267763 /nfs/dbraw/zinc/26/77/63/351267763.db2.gz WPJXGWVHKCCEKG-UHFFFAOYSA-O 1 1 182.134 0.191 40 0 ACABMO OCCC[N@H+]1CCCC[C@H]1CO 1567717 351287721 /nfs/dbraw/zinc/28/77/21/351287721.db2.gz FLPJUMBTPPXEQD-VIFPVBQESA-N 1 1 173.256 0.216 40 0 ACABMO CC[C@@H](C)[N@@H+](C)CCO 1677411 351293204 /nfs/dbraw/zinc/29/32/04/351293204.db2.gz WGZSNQQEBQLUIN-SSDOTTSWSA-N 1 1 131.219 0.709 40 0 ACABMO OC[C@H]1C[N@@H+]1C1CCCCC1 1676952 351293212 /nfs/dbraw/zinc/29/32/12/351293212.db2.gz QHLFFRWYPHBPAG-YHMJZVADSA-N 1 1 155.241 0.996 40 0 ACABMO OC[C@H]1C[N@H+]1C1CCCCC1 1676952 351293216 /nfs/dbraw/zinc/29/32/16/351293216.db2.gz QHLFFRWYPHBPAG-YHMJZVADSA-N 1 1 155.241 0.996 40 0 ACABMO OC[C@@H]1C[N@@H+]1C1CCCCC1 2045422 351303178 /nfs/dbraw/zinc/30/31/78/351303178.db2.gz QHLFFRWYPHBPAG-RGURZIINSA-N 1 1 155.241 0.996 40 0 ACABMO OC[C@@H]1C[N@H+]1C1CCCCC1 2045422 351303181 /nfs/dbraw/zinc/30/31/81/351303181.db2.gz QHLFFRWYPHBPAG-RGURZIINSA-N 1 1 155.241 0.996 40 0 ACABMO C[C@@H]1C[C@H](O)C[N@@H+](C)[C@@H]1C 4343865 351327953 /nfs/dbraw/zinc/32/79/53/351327953.db2.gz JTTKTZJDDQRYJR-PRJMDXOYSA-N 1 1 143.230 0.707 40 0 ACABMO C[C@@H]1C[C@@H](O)C[N@@H+](C)[C@@H]1C 4343868 351328178 /nfs/dbraw/zinc/32/81/78/351328178.db2.gz JTTKTZJDDQRYJR-BWZBUEFSSA-N 1 1 143.230 0.707 40 0 ACABMO C[C@@H]1[C@@H](O)C[N@H+]1C(C)(C)C 5105207 351337311 /nfs/dbraw/zinc/33/73/11/351337311.db2.gz XIKNVZCYMOPOSS-RQJHMYQMSA-N 1 1 143.230 0.850 40 0 ACABMO C[C@@H]1[C@H](O)C[N@H+]1C(C)(C)C 5105206 351337838 /nfs/dbraw/zinc/33/78/38/351337838.db2.gz XIKNVZCYMOPOSS-RNFRBKRXSA-N 1 1 143.230 0.850 40 0 ACABMO Cc1c[nH+]cn1C 5116434 351339057 /nfs/dbraw/zinc/33/90/57/351339057.db2.gz HQNBJNDMPLEUDS-UHFFFAOYSA-N 1 1 96.133 0.729 40 0 ACABMO c1ncn(C[NH+]2CCCC2)n1 5522108 351345718 /nfs/dbraw/zinc/34/57/18/351345718.db2.gz XZYCEWHXXTUMQY-UHFFFAOYSA-N 1 1 152.201 0.331 40 0 ACABMO OCCC[N@H+]1CCCC[C@@H]1CO 5639583 351346241 /nfs/dbraw/zinc/34/62/41/351346241.db2.gz FLPJUMBTPPXEQD-SECBINFHSA-N 1 1 173.256 0.216 40 0 ACABMO OCC[N@H+]1C[C@H]2C=C[C@@H]1C2 12343424 351363075 /nfs/dbraw/zinc/36/30/75/351363075.db2.gz DDVSPRKOBLRZAK-JGVFFNPUSA-N 1 1 139.198 0.239 40 0 ACABMO OCC[N@H+]1C[C@@H]2CC[C@H]1C2 12343468 351363101 /nfs/dbraw/zinc/36/31/01/351363101.db2.gz MZMQCWWTXDQALT-SFYZADRCSA-N 1 1 141.214 0.463 40 0 ACABMO c1cnc(N2CCCC[NH2+]C2)nc1 12359620 351364097 /nfs/dbraw/zinc/36/40/97/351364097.db2.gz WJRDHLRVHVQCJC-UHFFFAOYSA-N 1 1 178.239 0.624 40 0 ACABMO OC[C@H]1CCC[N@H+]2CCC[C@@H]12 14616442 351375246 /nfs/dbraw/zinc/37/52/46/351375246.db2.gz DATGBSBEMJWBMW-BDAKNGLRSA-N 1 1 155.241 0.853 40 0 ACABMO OCC[N@H+]1C[C@H]2CC[C@@H]1C2 15635407 351379021 /nfs/dbraw/zinc/37/90/21/351379021.db2.gz MZMQCWWTXDQALT-JGVFFNPUSA-N 1 1 141.214 0.463 40 0 ACABMO [NH3+]Cc1noc(CN2CCCC2)n1 16944069 351381197 /nfs/dbraw/zinc/38/11/97/351381197.db2.gz LWXRLKZPQIPAAT-UHFFFAOYSA-N 1 1 182.227 0.124 40 0 ACABMO [NH3+]Cc1noc(CN2CCCCC2)n1 16944072 351381411 /nfs/dbraw/zinc/38/14/11/351381411.db2.gz SAEBWYJHLUAZLA-UHFFFAOYSA-N 1 1 196.254 0.514 40 0 ACABMO CCSCN1CC[NH+](C)CC1 19368957 351389577 /nfs/dbraw/zinc/38/95/77/351389577.db2.gz KMHSUUSTCDGUSS-UHFFFAOYSA-N 1 1 174.313 0.944 40 0 ACABMO CC(C)C[C@H]([NH3+])CN1CCN(C)CC1 19852546 351395553 /nfs/dbraw/zinc/39/55/53/351395553.db2.gz VTONBKIBLWUQHH-NSHDSACASA-N 1 1 199.342 0.607 40 0 ACABMO CC[C@@H](C)[C@H]([NH3+])CN1CCN(C)CC1 19852479 351395740 /nfs/dbraw/zinc/39/57/40/351395740.db2.gz DMLCLPBZYXTHDG-GHMZBOCLSA-N 1 1 199.342 0.607 40 0 ACABMO CC[C@@H](C)[C@@H]([NH3+])CN1CCN(C)CC1 20071631 351400197 /nfs/dbraw/zinc/40/01/97/351400197.db2.gz DMLCLPBZYXTHDG-MNOVXSKESA-N 1 1 199.342 0.607 40 0 ACABMO CC(C)C(=O)N1CC[NH+](C)CC1 20191761 351401941 /nfs/dbraw/zinc/40/19/41/351401941.db2.gz BDRXIHMSZOYUAN-UHFFFAOYSA-N 1 1 170.256 0.416 40 0 ACABMO OCCNCC[NH2+]Cc1ccccc1 22029364 351410843 /nfs/dbraw/zinc/41/08/43/351410843.db2.gz PEORPEBHZUHNFF-UHFFFAOYSA-N 1 1 194.278 0.358 40 0 ACABMO C[C@@]([NH3+])(CN)c1ccccc1 22043002 351411310 /nfs/dbraw/zinc/41/13/10/351411310.db2.gz QWTBDURSHGHHTA-SECBINFHSA-N 1 1 150.225 0.819 40 0 in-vitro ACABMO CC[C@@H](C(=O)OC)[NH+](C)C 22123149 351412664 /nfs/dbraw/zinc/41/26/64/351412664.db2.gz BRBDXQKDWYTBSM-LURJTMIESA-N 1 1 145.202 0.500 40 0 ACABMO C[C@@H]1CC[C@H]2[NH2+]CCN[C@@H]2C1 22579460 351413095 /nfs/dbraw/zinc/41/30/95/351413095.db2.gz GMSZNXUWXJEGNT-IWSPIJDZSA-N 1 1 154.257 0.736 40 0 ACABMO C[C@@H]1N[C@@H](C)[C@@H](C)[NH2+][C@@H]1C 22577578 351413588 /nfs/dbraw/zinc/41/35/88/351413588.db2.gz ICGDKKACLISIAM-KVFPUHGPSA-N 1 1 142.246 0.733 40 0 ACABMO CC(C)COc1ccc(NN)[nH+]n1 26438679 351418096 /nfs/dbraw/zinc/41/80/96/351418096.db2.gz FRGRLIDELGXLLC-UHFFFAOYSA-N 1 1 182.227 0.797 40 0 ACABMO C[C@@H]1CNCC(C)(C)[NH2+]1 26899102 351420505 /nfs/dbraw/zinc/42/05/05/351420505.db2.gz MQPNPEQMWQTSAR-ZCFIWIBFSA-N 1 1 128.219 0.346 40 0 ACABMO CCO[C@@H]1[NH2+]C(C)(C)CO1 31719750 351422914 /nfs/dbraw/zinc/42/29/14/351422914.db2.gz YMNGJLLTULZTEA-LURJTMIESA-N 1 1 145.202 0.705 40 0 ACABMO CCO[C@H]1[NH2+]C(C)(C)CO1 31719751 351423438 /nfs/dbraw/zinc/42/34/38/351423438.db2.gz YMNGJLLTULZTEA-ZCFIWIBFSA-N 1 1 145.202 0.705 40 0 ACABMO CSc1cc(C)nc(NN)[nH+]1 32209287 351427308 /nfs/dbraw/zinc/42/73/08/351427308.db2.gz CYSWKLMBSUPOHP-UHFFFAOYSA-N 1 1 170.241 0.793 40 0 ACABMO NC(=[NH2+])Nc1nc2cccnc2o1 33784144 351432449 /nfs/dbraw/zinc/43/24/49/351432449.db2.gz ZEFSJAZXTKHFFI-UHFFFAOYSA-N 1 1 177.167 0.528 40 0 ACABMO C[C@@H]1C[C@@H](O)C[N@H+]1C 34134466 351436051 /nfs/dbraw/zinc/43/60/51/351436051.db2.gz CIOLSWLKRIJZQO-PHDIDXHHSA-N 1 1 115.176 0.071 40 0 ACABMO C[C@@H]1C[C@H](O)C[N@H+]1C 34134462 351436097 /nfs/dbraw/zinc/43/60/97/351436097.db2.gz CIOLSWLKRIJZQO-RITPCOANSA-N 1 1 115.176 0.071 40 0 ACABMO C[C@@](N)(C[NH3+])Cc1ccccc1 34321053 351438128 /nfs/dbraw/zinc/43/81/28/351438128.db2.gz GESDOWMVVXJZGL-JTQLQIEISA-N 1 1 164.252 0.905 40 0 ACABMO C[C@@H]1C[C@@H](O)CC[N@H+]1C 34411879 351439793 /nfs/dbraw/zinc/43/97/93/351439793.db2.gz MECORNNOSYQMOX-RQJHMYQMSA-N 1 1 129.203 0.461 40 0 ACABMO C[C@@H]1C[C@H](O)CC[N@H+]1C 34411877 351440058 /nfs/dbraw/zinc/44/00/58/351440058.db2.gz MECORNNOSYQMOX-RNFRBKRXSA-N 1 1 129.203 0.461 40 0 ACABMO C[C@@H]1CN(C)[C@H](C)C[C@@H]1[NH2+]CCO 36908509 351459526 /nfs/dbraw/zinc/45/95/26/351459526.db2.gz BWJLFQKKMQMOMN-BBBLOLIVSA-N 1 1 186.299 0.297 40 0 ACABMO C[C@@H]1CN(C)[C@H](C)C[C@H]1[NH2+]CCO 36908511 351459638 /nfs/dbraw/zinc/45/96/38/351459638.db2.gz BWJLFQKKMQMOMN-OPRDCNLKSA-N 1 1 186.299 0.297 40 0 ACABMO O[C@H](C[NH2+]C1CC1)CN1CCCC1 36949162 351461100 /nfs/dbraw/zinc/46/11/00/351461100.db2.gz CIYJPDPQKFXHBX-SNVBAGLBSA-N 1 1 184.283 0.195 40 0 ACABMO O[C@H]1CCCC[C@@H]1[N@@H+]1CCCNCC1 37690841 351470659 /nfs/dbraw/zinc/47/06/59/351470659.db2.gz IODFEYPMPBBGFJ-QWRGUYRKSA-N 1 1 198.310 0.585 40 0 ACABMO O[C@H]1CCCC[C@@H]1[N@H+]1CCCNCC1 37690841 351470663 /nfs/dbraw/zinc/47/06/63/351470663.db2.gz IODFEYPMPBBGFJ-QWRGUYRKSA-N 1 1 198.310 0.585 40 0 ACABMO O[C@H]1CCCC[C@@H]1N1CCC[NH2+]CC1 37690841 351470665 /nfs/dbraw/zinc/47/06/65/351470665.db2.gz IODFEYPMPBBGFJ-QWRGUYRKSA-N 1 1 198.310 0.585 40 0 ACABMO O[C@H]1CCCC[C@H]1[N@@H+]1CCCNCC1 37690839 351470821 /nfs/dbraw/zinc/47/08/21/351470821.db2.gz IODFEYPMPBBGFJ-MNOVXSKESA-N 1 1 198.310 0.585 40 0 ACABMO O[C@H]1CCCC[C@H]1[N@H+]1CCCNCC1 37690839 351470824 /nfs/dbraw/zinc/47/08/24/351470824.db2.gz IODFEYPMPBBGFJ-MNOVXSKESA-N 1 1 198.310 0.585 40 0 ACABMO O[C@H]1CCCC[C@H]1N1CCC[NH2+]CC1 37690839 351470826 /nfs/dbraw/zinc/47/08/26/351470826.db2.gz IODFEYPMPBBGFJ-MNOVXSKESA-N 1 1 198.310 0.585 40 0 ACABMO CC[NH+](CC)CCCNC[C@@H](C)O 37687803 351470850 /nfs/dbraw/zinc/47/08/50/351470850.db2.gz NAHDFOCXJZUOMA-SNVBAGLBSA-N 1 1 188.315 0.689 40 0 ACABMO CC[NH+](CC)CCCNC[C@H](C)O 37687804 351471171 /nfs/dbraw/zinc/47/11/71/351471171.db2.gz NAHDFOCXJZUOMA-JTQLQIEISA-N 1 1 188.315 0.689 40 0 ACABMO O[C@@H]1CCCC[C@@H]1[N@@H+]1CCCNCC1 37690842 351470970 /nfs/dbraw/zinc/47/09/70/351470970.db2.gz IODFEYPMPBBGFJ-WDEREUQCSA-N 1 1 198.310 0.585 40 0 ACABMO O[C@@H]1CCCC[C@@H]1[N@H+]1CCCNCC1 37690842 351470974 /nfs/dbraw/zinc/47/09/74/351470974.db2.gz IODFEYPMPBBGFJ-WDEREUQCSA-N 1 1 198.310 0.585 40 0 ACABMO O[C@@H]1CCCC[C@@H]1N1CCC[NH2+]CC1 37690842 351470977 /nfs/dbraw/zinc/47/09/77/351470977.db2.gz IODFEYPMPBBGFJ-WDEREUQCSA-N 1 1 198.310 0.585 40 0 ACABMO O[C@@H]1CCCC[C@H]1[N@@H+]1CCCNCC1 37690840 351471081 /nfs/dbraw/zinc/47/10/81/351471081.db2.gz IODFEYPMPBBGFJ-GHMZBOCLSA-N 1 1 198.310 0.585 40 0 ACABMO O[C@@H]1CCCC[C@H]1[N@H+]1CCCNCC1 37690840 351471085 /nfs/dbraw/zinc/47/10/85/351471085.db2.gz IODFEYPMPBBGFJ-GHMZBOCLSA-N 1 1 198.310 0.585 40 0 ACABMO O[C@@H]1CCCC[C@H]1N1CCC[NH2+]CC1 37690840 351471087 /nfs/dbraw/zinc/47/10/87/351471087.db2.gz IODFEYPMPBBGFJ-GHMZBOCLSA-N 1 1 198.310 0.585 40 0 ACABMO CC(C)(O)C[NH+]1CCC(=O)CC1 37692373 351472161 /nfs/dbraw/zinc/47/21/61/351472161.db2.gz CKVLPNWQLRXCBN-UHFFFAOYSA-N 1 1 171.240 0.422 40 0 in-vitro ACABMO OC[C@@H]1CCC[N@H+]2CCC[C@H]12 38265469 351480286 /nfs/dbraw/zinc/48/02/86/351480286.db2.gz DATGBSBEMJWBMW-DTWKUNHWSA-N 1 1 155.241 0.853 40 0 ACABMO O[C@@H]1CC[N@H+](C2CC2)C1 39077620 351488520 /nfs/dbraw/zinc/48/85/20/351488520.db2.gz DHYKCSGCXKYSJG-SSDOTTSWSA-N 1 1 127.187 0.215 40 0 ACABMO O[C@H]1CC[N@H+](C2CC2)C1 39077619 351488566 /nfs/dbraw/zinc/48/85/66/351488566.db2.gz DHYKCSGCXKYSJG-ZETCQYMHSA-N 1 1 127.187 0.215 40 0 ACABMO CC(C)C[N@H+]1CCNC[C@@H]1C 39113534 351492373 /nfs/dbraw/zinc/49/23/73/351492373.db2.gz WCENATVOGKZGSL-VIFPVBQESA-N 1 1 156.273 0.936 40 0 ACABMO CC(C)CN1CC[NH2+]C[C@@H]1C 39113534 351492376 /nfs/dbraw/zinc/49/23/76/351492376.db2.gz WCENATVOGKZGSL-VIFPVBQESA-N 1 1 156.273 0.936 40 0 ACABMO C[N@H+]1CCC[C@H]1CCCO 39193217 351496817 /nfs/dbraw/zinc/49/68/17/351496817.db2.gz VJMMRHHALGZANP-QMMMGPOBSA-N 1 1 143.230 0.853 40 0 ACABMO C[N@H+]1CCC[C@@H]1CCCO 39193215 351496954 /nfs/dbraw/zinc/49/69/54/351496954.db2.gz VJMMRHHALGZANP-MRVPVSSYSA-N 1 1 143.230 0.853 40 0 ACABMO [NH3+]CC(=O)c1ccccc1O 39474782 351503318 /nfs/dbraw/zinc/50/33/18/351503318.db2.gz IVVBMGAANBIBOA-UHFFFAOYSA-N 1 1 151.165 0.534 40 0 ACABMO c1cc(C[C@@H]2CNCC[NH2+]2)ccn1 39952438 351504072 /nfs/dbraw/zinc/50/40/72/351504072.db2.gz VQTOBKXDDUOIDX-SNVBAGLBSA-N 1 1 177.251 0.186 40 0 ACABMO c1ccc(C[C@H]2CNCC[NH2+]2)nc1 39952435 351504661 /nfs/dbraw/zinc/50/46/61/351504661.db2.gz BNVDJCJTNXGSDK-JTQLQIEISA-N 1 1 177.251 0.186 40 0 ACABMO c1ccc(C[C@@H]2CNCC[NH2+]2)nc1 39952434 351504754 /nfs/dbraw/zinc/50/47/54/351504754.db2.gz BNVDJCJTNXGSDK-SNVBAGLBSA-N 1 1 177.251 0.186 40 0 ACABMO c1cc(C[C@H]2CNCC[NH2+]2)ccn1 39952439 351504809 /nfs/dbraw/zinc/50/48/09/351504809.db2.gz VQTOBKXDDUOIDX-JTQLQIEISA-N 1 1 177.251 0.186 40 0 ACABMO C[C@@H]1CC[N@@H+](CCN)C1 40717016 351510587 /nfs/dbraw/zinc/51/05/87/351510587.db2.gz DXDQFNSYQQZGCG-SSDOTTSWSA-N 1 1 128.219 0.287 40 0 in-vitro ACABMO C[C@@H]1CCN(CC[NH3+])C1 40717016 351510598 /nfs/dbraw/zinc/51/05/98/351510598.db2.gz DXDQFNSYQQZGCG-SSDOTTSWSA-N 1 1 128.219 0.287 40 0 in-vitro ACABMO CC(C)(N)C[NH2+]C1CC1 40926067 351512960 /nfs/dbraw/zinc/51/29/60/351512960.db2.gz KANTYKBPHZJYFQ-UHFFFAOYSA-N 1 1 128.219 0.476 40 0 in-vitro ACABMO CC(C)([NH3+])c1ncno1 40911460 351513533 /nfs/dbraw/zinc/51/35/33/351513533.db2.gz KCXRRDQUFKDMEK-UHFFFAOYSA-N 1 1 127.147 0.263 40 0 ACABMO CC(C)C[N@H+]1CCNC[C@H]1C 41167315 351517028 /nfs/dbraw/zinc/51/70/28/351517028.db2.gz WCENATVOGKZGSL-SECBINFHSA-N 1 1 156.273 0.936 40 0 ACABMO CC(C)CN1CC[NH2+]C[C@H]1C 41167315 351517030 /nfs/dbraw/zinc/51/70/30/351517030.db2.gz WCENATVOGKZGSL-SECBINFHSA-N 1 1 156.273 0.936 40 0 ACABMO CC[C@@H](C)C[C@@H]([NH3+])C(=O)OC 44327001 351537592 /nfs/dbraw/zinc/53/75/92/351537592.db2.gz ZQTODRYRYUUUIU-RNFRBKRXSA-N 1 1 159.229 0.923 40 0 ACABMO CC[C@@H](C)C[C@H]([NH3+])C(=O)OC 44326992 351537741 /nfs/dbraw/zinc/53/77/41/351537741.db2.gz ZQTODRYRYUUUIU-RQJHMYQMSA-N 1 1 159.229 0.923 40 0 ACABMO OCCc1c[nH+]c2ccccn12 44380332 351537840 /nfs/dbraw/zinc/53/78/40/351537840.db2.gz FPOVHIFMJVVQFY-UHFFFAOYSA-N 1 1 162.192 0.869 40 0 ACABMO c1nncn1CCC[NH+]1CCOCC1 45958456 351544378 /nfs/dbraw/zinc/54/43/78/351544378.db2.gz OFUMBEXLMTZQFN-UHFFFAOYSA-N 1 1 196.254 0.000 40 0 ACABMO c1cncc([C@H]2[NH2+]CCO2)c1 49804541 351549901 /nfs/dbraw/zinc/54/99/01/351549901.db2.gz XGNZSQNESSJMBY-QMMMGPOBSA-N 1 1 150.181 0.700 40 0 ACABMO c1ccc([C@H]2[NH2+]CCO2)nc1 49804539 351550466 /nfs/dbraw/zinc/55/04/66/351550466.db2.gz TWJRHXYHAIPHOX-QMMMGPOBSA-N 1 1 150.181 0.700 40 0 ACABMO C[N@H+]1CC[C@H](NCc2ncc[nH]2)C1 49715688 351549925 /nfs/dbraw/zinc/54/99/25/351549925.db2.gz WLHVDRFYRXYVIF-QMMMGPOBSA-N 1 1 180.255 0.203 40 0 ACABMO CN1CC[C@H]([NH2+]Cc2ncc[nH]2)C1 49715688 351549929 /nfs/dbraw/zinc/54/99/29/351549929.db2.gz WLHVDRFYRXYVIF-QMMMGPOBSA-N 1 1 180.255 0.203 40 0 ACABMO c1ccc([C@@H]2[NH2+]CCO2)nc1 49804538 351550394 /nfs/dbraw/zinc/55/03/94/351550394.db2.gz TWJRHXYHAIPHOX-MRVPVSSYSA-N 1 1 150.181 0.700 40 0 ACABMO c1cncc([C@@H]2[NH2+]CCO2)c1 49804540 351550497 /nfs/dbraw/zinc/55/04/97/351550497.db2.gz XGNZSQNESSJMBY-MRVPVSSYSA-N 1 1 150.181 0.700 40 0 ACABMO C[N@H+]1CC[C@@H](NCc2ncc[nH]2)C1 49715689 351550631 /nfs/dbraw/zinc/55/06/31/351550631.db2.gz WLHVDRFYRXYVIF-MRVPVSSYSA-N 1 1 180.255 0.203 40 0 ACABMO CN1CC[C@@H]([NH2+]Cc2ncc[nH]2)C1 49715689 351550635 /nfs/dbraw/zinc/55/06/35/351550635.db2.gz WLHVDRFYRXYVIF-MRVPVSSYSA-N 1 1 180.255 0.203 40 0 ACABMO OC[C@@H]1CCC[N@H+]1Cc1cnccn1 50116714 351551571 /nfs/dbraw/zinc/55/15/71/351551571.db2.gz JRUPIQVSNCORNQ-JTQLQIEISA-N 1 1 193.250 0.433 40 0 ACABMO OC[C@H]1CCC[N@H+]1Cc1cnccn1 50116711 351552054 /nfs/dbraw/zinc/55/20/54/351552054.db2.gz JRUPIQVSNCORNQ-SNVBAGLBSA-N 1 1 193.250 0.433 40 0 ACABMO OCC[N@H+](Cc1cnccn1)C1CC1 50104109 351552116 /nfs/dbraw/zinc/55/21/16/351552116.db2.gz CDJMSPNNFPWCHZ-UHFFFAOYSA-N 1 1 193.250 0.433 40 0 ACABMO OCC[N@@H+](Cc1cnccn1)C1CC1 50104109 351552118 /nfs/dbraw/zinc/55/21/18/351552118.db2.gz CDJMSPNNFPWCHZ-UHFFFAOYSA-N 1 1 193.250 0.433 40 0 ACABMO C[C@@H]1CC[N@@H+](CCn2cc(N)cn2)C1 50614763 351555510 /nfs/dbraw/zinc/55/55/10/351555510.db2.gz NGBQGTXDFJFRQR-SECBINFHSA-N 1 1 194.282 0.807 40 0 ACABMO O[C@H]1CCC[N@@H+](CC2CCOCC2)C1 52175435 351563339 /nfs/dbraw/zinc/56/33/39/351563339.db2.gz JITWAZKWFXNCQS-NSHDSACASA-N 1 1 199.294 0.870 40 0 ACABMO O[C@@H]1CCC[N@@H+](CC2CCOCC2)C1 52175437 351563962 /nfs/dbraw/zinc/56/39/62/351563962.db2.gz JITWAZKWFXNCQS-LLVKDONJSA-N 1 1 199.294 0.870 40 0 ACABMO c1cnc(C[NH2+]C2CC2)nc1 54458747 351572393 /nfs/dbraw/zinc/57/23/93/351572393.db2.gz CLDBXWFCACDBPS-UHFFFAOYSA-N 1 1 149.197 0.729 40 0 ACABMO c1nc(C[NH2+]C2CC2)c[nH]1 54762800 351575059 /nfs/dbraw/zinc/57/50/59/351575059.db2.gz BDWDFTUTFZMBTO-UHFFFAOYSA-N 1 1 137.186 0.662 40 0 ACABMO O[C@H]1CC[N@@H+](CC2CC2)C1 61708282 351583721 /nfs/dbraw/zinc/58/37/21/351583721.db2.gz RHDBNZQLTMCVIW-QMMMGPOBSA-N 1 1 141.214 0.463 40 0 ACABMO O[C@H]1CC[N@H+](C2CCCC2)C1 61708106 351583362 /nfs/dbraw/zinc/58/33/62/351583362.db2.gz BGHMBQDVMFINMV-VIFPVBQESA-N 1 1 155.241 0.996 40 0 ACABMO O[C@@H]1CC[N@@H+](CC2CCOCC2)C1 61708081 351583757 /nfs/dbraw/zinc/58/37/57/351583757.db2.gz UNSKGUCDNMNSIQ-SNVBAGLBSA-N 1 1 185.267 0.480 40 0 ACABMO O[C@@H]1CC[N@@H+](CC2CC2)C1 61708283 351583853 /nfs/dbraw/zinc/58/38/53/351583853.db2.gz RHDBNZQLTMCVIW-MRVPVSSYSA-N 1 1 141.214 0.463 40 0 ACABMO O[C@H]1CC[N@@H+](Cc2ccncc2)C1 61709127 351584043 /nfs/dbraw/zinc/58/40/43/351584043.db2.gz WLCOHESZBBNHPN-JTQLQIEISA-N 1 1 178.235 0.648 40 0 ACABMO O[C@H]1CC[N@@H+](CC2CCOCC2)C1 61708082 351584082 /nfs/dbraw/zinc/58/40/82/351584082.db2.gz UNSKGUCDNMNSIQ-JTQLQIEISA-N 1 1 185.267 0.480 40 0 ACABMO O[C@@H]1CC[N@@H+](Cc2ccncc2)C1 61709128 351584095 /nfs/dbraw/zinc/58/40/95/351584095.db2.gz WLCOHESZBBNHPN-SNVBAGLBSA-N 1 1 178.235 0.648 40 0 ACABMO OC[C@H]1CCC[N@H+]2CCC[C@H]12 64624758 351591464 /nfs/dbraw/zinc/59/14/64/351591464.db2.gz DATGBSBEMJWBMW-RKDXNWHRSA-N 1 1 155.241 0.853 40 0 in-vitro ACABMO [NH3+]C1[C@H]2CC3C[C@@H]1C[N@@H+](C3)C2 68576967 351595936 /nfs/dbraw/zinc/59/59/36/351595936.db2.gz KBANJTYDXMCGKU-VGKQMMLZSA-N 1 1 152.241 0.285 40 0 ACABMO C[C@@]([NH3+])(C(N)=O)c1cccs1 70453210 351603808 /nfs/dbraw/zinc/60/38/08/351603808.db2.gz UKJSTVLCDKUAAQ-ZETCQYMHSA-N 1 1 170.237 0.407 40 0 ACABMO C[C@@]([NH3+])(CN)c1cccs1 70453211 351603855 /nfs/dbraw/zinc/60/38/55/351603855.db2.gz UPCDKOIYTVQKMQ-SSDOTTSWSA-N 1 1 156.254 0.881 40 0 ACABMO CCOc1[nH+]ccc(N)c1N 71255638 351609689 /nfs/dbraw/zinc/60/96/89/351609689.db2.gz AFQKVMQKBJOHTJ-UHFFFAOYSA-N 1 1 153.185 0.645 40 0 ACABMO CCOc1cc(N)c(N)c[nH+]1 71255854 351609951 /nfs/dbraw/zinc/60/99/51/351609951.db2.gz XCWBTZWOBAEOAT-UHFFFAOYSA-N 1 1 153.185 0.645 40 0 ACABMO c1cc([C@@H]2COCC[NH2+]2)ccn1 71495750 351611970 /nfs/dbraw/zinc/61/19/70/351611970.db2.gz JXKIACFCCSSPTM-VIFPVBQESA-N 1 1 164.208 0.743 40 0 ACABMO c1cc([C@H]2COCC[NH2+]2)ccn1 71495751 351612001 /nfs/dbraw/zinc/61/20/01/351612001.db2.gz JXKIACFCCSSPTM-SECBINFHSA-N 1 1 164.208 0.743 40 0 ACABMO CCO[C@H](C)c1noc(C[NH3+])n1 71790317 351613798 /nfs/dbraw/zinc/61/37/98/351613798.db2.gz JVLUQDFPVSGZME-RXMQYKEDSA-N 1 1 171.200 0.626 40 0 in-vitro ACABMO CCO[C@@H](C)c1noc(C[NH3+])n1 71790316 351614148 /nfs/dbraw/zinc/61/41/48/351614148.db2.gz JVLUQDFPVSGZME-YFKPBYRVSA-N 1 1 171.200 0.626 40 0 in-vitro ACABMO O[C@@H]1CC[N@@H+](Cc2cncs2)C1 72203722 351616128 /nfs/dbraw/zinc/61/61/28/351616128.db2.gz ILMHVKMFIHYGJQ-SSDOTTSWSA-N 1 1 184.264 0.710 40 0 ACABMO O[C@H]1CC[N@@H+](Cc2cncs2)C1 72203721 351616195 /nfs/dbraw/zinc/61/61/95/351616195.db2.gz ILMHVKMFIHYGJQ-ZETCQYMHSA-N 1 1 184.264 0.710 40 0 ACABMO CC(C)([C@H](CN)CO)[NH+]1CCCC1 72210343 351616640 /nfs/dbraw/zinc/61/66/40/351616640.db2.gz BHHSEOJXMSSBPF-SECBINFHSA-N 1 1 186.299 0.428 40 0 ACABMO C[C@@H]1C[C@@H]1C[N@H+]1CCCNCC1 72209957 351616849 /nfs/dbraw/zinc/61/68/49/351616849.db2.gz UFTQHKQJHVWNQM-NXEZZACHSA-N 1 1 168.284 0.938 40 0 ACABMO C[C@@H]1C[C@@H]1CN1CCC[NH2+]CC1 72209957 351616852 /nfs/dbraw/zinc/61/68/52/351616852.db2.gz UFTQHKQJHVWNQM-NXEZZACHSA-N 1 1 168.284 0.938 40 0 ACABMO CC(C)([C@@H](CN)CO)[NH+]1CCCC1 72210342 351616972 /nfs/dbraw/zinc/61/69/72/351616972.db2.gz BHHSEOJXMSSBPF-VIFPVBQESA-N 1 1 186.299 0.428 40 0 ACABMO C[C@@H]1C[C@H]1C[N@H+]1CCCNCC1 72209959 351617161 /nfs/dbraw/zinc/61/71/61/351617161.db2.gz UFTQHKQJHVWNQM-ZJUUUORDSA-N 1 1 168.284 0.938 40 0 ACABMO C[C@@H]1C[C@H]1CN1CCC[NH2+]CC1 72209959 351617165 /nfs/dbraw/zinc/61/71/65/351617165.db2.gz UFTQHKQJHVWNQM-ZJUUUORDSA-N 1 1 168.284 0.938 40 0 ACABMO OCC[N@H+]1CCCC[C@@H]1c1cc[nH]n1 72381332 351619233 /nfs/dbraw/zinc/61/92/33/351619233.db2.gz KLLCEXAPZLHCSQ-SNVBAGLBSA-N 1 1 195.266 0.929 40 0 ACABMO OCC[N@@H+]1CCCC[C@@H]1c1cc[nH]n1 72381332 351619229 /nfs/dbraw/zinc/61/92/29/351619229.db2.gz KLLCEXAPZLHCSQ-SNVBAGLBSA-N 1 1 195.266 0.929 40 0 ACABMO OCC[N@@H+]1CCCC[C@H]1c1cc[nH]n1 72381331 351619903 /nfs/dbraw/zinc/61/99/03/351619903.db2.gz KLLCEXAPZLHCSQ-JTQLQIEISA-N 1 1 195.266 0.929 40 0 ACABMO OCC[N@H+]1CCCC[C@H]1c1cc[nH]n1 72381331 351619905 /nfs/dbraw/zinc/61/99/05/351619905.db2.gz KLLCEXAPZLHCSQ-JTQLQIEISA-N 1 1 195.266 0.929 40 0 ACABMO OCC[N@H+]1CCC[C@H](c2cc[nH]n2)C1 72381318 351620107 /nfs/dbraw/zinc/62/01/07/351620107.db2.gz FBYOLNMMGCRLEJ-VIFPVBQESA-N 1 1 195.266 0.581 40 0 ACABMO OCC[N@@H+]1CCC[C@H](c2ccn[nH]2)C1 72381318 351620109 /nfs/dbraw/zinc/62/01/09/351620109.db2.gz FBYOLNMMGCRLEJ-VIFPVBQESA-N 1 1 195.266 0.581 40 0 ACABMO OCC[N@H+]1CCC[C@H](c2ccn[nH]2)C1 72381318 351620111 /nfs/dbraw/zinc/62/01/11/351620111.db2.gz FBYOLNMMGCRLEJ-VIFPVBQESA-N 1 1 195.266 0.581 40 0 ACABMO OCC[N@H+]1CCC[C@@H](c2cc[nH]n2)C1 72381317 351620116 /nfs/dbraw/zinc/62/01/16/351620116.db2.gz FBYOLNMMGCRLEJ-SECBINFHSA-N 1 1 195.266 0.581 40 0 ACABMO OCC[N@@H+]1CCC[C@@H](c2ccn[nH]2)C1 72381317 351620118 /nfs/dbraw/zinc/62/01/18/351620118.db2.gz FBYOLNMMGCRLEJ-SECBINFHSA-N 1 1 195.266 0.581 40 0 ACABMO OCC[N@H+]1CCC[C@@H](c2ccn[nH]2)C1 72381317 351620120 /nfs/dbraw/zinc/62/01/20/351620120.db2.gz FBYOLNMMGCRLEJ-SECBINFHSA-N 1 1 195.266 0.581 40 0 ACABMO C[N@H+]1CCC[C@@H](C(=O)N2CCCC2)C1 78578435 351626869 /nfs/dbraw/zinc/62/68/69/351626869.db2.gz NTCLMPAEXRMTBH-SNVBAGLBSA-N 1 1 196.294 0.951 40 0 ACABMO C[N@H+]1CCC[C@H](C(=O)N2CCCC2)C1 78578432 351627630 /nfs/dbraw/zinc/62/76/30/351627630.db2.gz NTCLMPAEXRMTBH-JTQLQIEISA-N 1 1 196.294 0.951 40 0 ACABMO C[N@@H+]1CCN[C@H]2CCC[C@@H]21 78685867 351628241 /nfs/dbraw/zinc/62/82/41/351628241.db2.gz JRAKMXXJYQPVKX-YUMQZZPRSA-N 1 1 140.230 0.443 40 0 ACABMO C[N@H+]1CCN[C@H]2CCC[C@@H]21 78685867 351628244 /nfs/dbraw/zinc/62/82/44/351628244.db2.gz JRAKMXXJYQPVKX-YUMQZZPRSA-N 1 1 140.230 0.443 40 0 ACABMO C[N@@H+]1CCN[C@@H]2CCC[C@@H]21 78685868 351628641 /nfs/dbraw/zinc/62/86/41/351628641.db2.gz JRAKMXXJYQPVKX-SFYZADRCSA-N 1 1 140.230 0.443 40 0 ACABMO C[N@H+]1CCN[C@@H]2CCC[C@@H]21 78685868 351628643 /nfs/dbraw/zinc/62/86/43/351628643.db2.gz JRAKMXXJYQPVKX-SFYZADRCSA-N 1 1 140.230 0.443 40 0 ACABMO OCC[NH2+]Cc1nccnc1Cl 79422279 351629804 /nfs/dbraw/zinc/62/98/04/351629804.db2.gz VPEZDEIZONGENS-UHFFFAOYSA-N 1 1 187.630 0.212 40 0 ACABMO C[C@@H](c1cnccn1)[N@@H+](C)CCO 79422306 351630316 /nfs/dbraw/zinc/63/03/16/351630316.db2.gz KUFIDKBWFZGLNE-QMMMGPOBSA-N 1 1 181.239 0.462 40 0 ACABMO c1nc2c(o1)CC[NH2+]C2 82411569 351637945 /nfs/dbraw/zinc/63/79/45/351637945.db2.gz WWPXGTUOSHOGOL-UHFFFAOYSA-N 1 1 124.143 0.320 40 0 ACABMO COC(=O)c1ccccc1C(=O)C[NH3+] 83318763 351644751 /nfs/dbraw/zinc/64/47/51/351644751.db2.gz KZDIASNYERXKDL-UHFFFAOYSA-N 1 1 193.202 0.615 40 0 ACABMO CC[C@@H](C)[C@H]1COC(N)=[NH+]1 83964457 351648651 /nfs/dbraw/zinc/64/86/51/351648651.db2.gz VCTXFDDKPQYWRY-PHDIDXHHSA-N 1 1 142.202 0.746 40 0 ACABMO OCCc1[nH+]cn2c1CCCC2 84283923 351649393 /nfs/dbraw/zinc/64/93/93/351649393.db2.gz DJOBFYCINYZRQO-UHFFFAOYSA-N 1 1 166.224 0.754 40 0 ACABMO CC[C@@H](C)[N@H+]1CCOC2(CNC2)C1 96050994 351679261 /nfs/dbraw/zinc/67/92/61/351679261.db2.gz DLKCZGZIXJFTFR-SECBINFHSA-N 1 1 184.283 0.459 40 0 ACABMO C[N@@H+]1CCN[C@H]2CCCC[C@H]21 90505105 351665543 /nfs/dbraw/zinc/66/55/43/351665543.db2.gz YKNDCKWOYKGTBO-DTWKUNHWSA-N 1 1 154.257 0.833 40 0 ACABMO C[N@H+]1CCN[C@H]2CCCC[C@H]21 90505105 351665545 /nfs/dbraw/zinc/66/55/45/351665545.db2.gz YKNDCKWOYKGTBO-DTWKUNHWSA-N 1 1 154.257 0.833 40 0 ACABMO CC[C@@H](C)[N@@H+]1CCOC2(CNC2)C1 96050994 351679258 /nfs/dbraw/zinc/67/92/58/351679258.db2.gz DLKCZGZIXJFTFR-SECBINFHSA-N 1 1 184.283 0.459 40 0 ACABMO CC(C)C[N@H+]1C[C@@H]2CON[C@@H]2C1 96054677 351679395 /nfs/dbraw/zinc/67/93/95/351679395.db2.gz HMOHEDLKZLBLQH-RKDXNWHRSA-N 1 1 170.256 0.478 40 0 ACABMO CC(C)C[N@@H+]1C[C@H]2NOC[C@@H]2C1 96054678 351679415 /nfs/dbraw/zinc/67/94/15/351679415.db2.gz HMOHEDLKZLBLQH-DTWKUNHWSA-N 1 1 170.256 0.478 40 0 ACABMO CCO[C@@H]1C[C@H]2CNCC[N@H+]2C1 96249529 351679696 /nfs/dbraw/zinc/67/96/96/351679696.db2.gz GYBVNHYKISYTJC-DTWKUNHWSA-N 1 1 170.256 0.069 40 0 ACABMO CCO[C@@H]1C[C@H]2C[NH2+]CCN2C1 96249529 351679701 /nfs/dbraw/zinc/67/97/01/351679701.db2.gz GYBVNHYKISYTJC-DTWKUNHWSA-N 1 1 170.256 0.069 40 0 ACABMO CC(C)C[N@H+]1C[C@@H]2CNC[C@H](C1)O2 96252592 351679788 /nfs/dbraw/zinc/67/97/88/351679788.db2.gz AJFZISMRTXXPRW-AOOOYVTPSA-N 1 1 184.283 0.315 40 0 ACABMO CC(C)CN1C[C@@H]2C[NH2+]C[C@H](C1)O2 96252592 351679791 /nfs/dbraw/zinc/67/97/91/351679791.db2.gz AJFZISMRTXXPRW-AOOOYVTPSA-N 1 1 184.283 0.315 40 0 ACABMO C[C@@]([NH3+])(CN)c1ccncc1 96509470 351680873 /nfs/dbraw/zinc/68/08/73/351680873.db2.gz CCJNSBZSKFASSY-MRVPVSSYSA-N 1 1 151.213 0.214 40 0 ACABMO CCO[C@H]1C[C@@H]2CNCC[N@H+]2C1 96511338 351681736 /nfs/dbraw/zinc/68/17/36/351681736.db2.gz GYBVNHYKISYTJC-BDAKNGLRSA-N 1 1 170.256 0.069 40 0 ACABMO CCO[C@H]1C[C@@H]2C[NH2+]CCN2C1 96511338 351681740 /nfs/dbraw/zinc/68/17/40/351681740.db2.gz GYBVNHYKISYTJC-BDAKNGLRSA-N 1 1 170.256 0.069 40 0 ACABMO CCO[C@H]1C[C@H]2CNCC[N@H+]2C1 96511339 351681776 /nfs/dbraw/zinc/68/17/76/351681776.db2.gz GYBVNHYKISYTJC-IUCAKERBSA-N 1 1 170.256 0.069 40 0 ACABMO CCO[C@H]1C[C@H]2C[NH2+]CCN2C1 96511339 351681778 /nfs/dbraw/zinc/68/17/78/351681778.db2.gz GYBVNHYKISYTJC-IUCAKERBSA-N 1 1 170.256 0.069 40 0 ACABMO CCO[C@@H]1C[C@@H]2CNCC[N@H+]2C1 96511337 351681860 /nfs/dbraw/zinc/68/18/60/351681860.db2.gz GYBVNHYKISYTJC-RKDXNWHRSA-N 1 1 170.256 0.069 40 0 ACABMO CCO[C@@H]1C[C@@H]2C[NH2+]CCN2C1 96511337 351681861 /nfs/dbraw/zinc/68/18/61/351681861.db2.gz GYBVNHYKISYTJC-RKDXNWHRSA-N 1 1 170.256 0.069 40 0 ACABMO O[C@@H]1CCC[C@@H]1[NH+]1CC1 96526882 351682479 /nfs/dbraw/zinc/68/24/79/351682479.db2.gz IBLAAEXXSHCIPZ-NKWVEPMBSA-N 1 1 127.187 0.215 40 0 ACABMO O[C@H]1CCC[C@H]1[NH+]1CC1 96526888 351682486 /nfs/dbraw/zinc/68/24/86/351682486.db2.gz IBLAAEXXSHCIPZ-RQJHMYQMSA-N 1 1 127.187 0.215 40 0 ACABMO O[C@H]1CCC[C@@H]1[NH+]1CC1 96526886 351682558 /nfs/dbraw/zinc/68/25/58/351682558.db2.gz IBLAAEXXSHCIPZ-BQBZGAKWSA-N 1 1 127.187 0.215 40 0 ACABMO O[C@@H]1CCC[C@H]1[NH+]1CC1 96526884 351682707 /nfs/dbraw/zinc/68/27/07/351682707.db2.gz IBLAAEXXSHCIPZ-RNFRBKRXSA-N 1 1 127.187 0.215 40 0 ACABMO C[C@@H]1CC[N@H+](C)[C@@H](CN)C1 101629586 351705730 /nfs/dbraw/zinc/70/57/30/351705730.db2.gz SQAOMMIAXLVXMC-HTQZYQBOSA-N 1 1 142.246 0.675 40 0 in-vitro ACABMO C[C@@H]1CC[N@@H+](C)[C@@H](CN)C1 101629586 351705735 /nfs/dbraw/zinc/70/57/35/351705735.db2.gz SQAOMMIAXLVXMC-HTQZYQBOSA-N 1 1 142.246 0.675 40 0 in-vitro ACABMO CC(C)[N@H+]1C[C@H](O)C[C@H]1C 107218402 351719001 /nfs/dbraw/zinc/71/90/01/351719001.db2.gz XTBRTPMIUKLFRC-HTQZYQBOSA-N 1 1 143.230 0.850 40 0 ACABMO CC(C)[N@H+]1C[C@@H](O)C[C@H]1C 107218395 351719088 /nfs/dbraw/zinc/71/90/88/351719088.db2.gz XTBRTPMIUKLFRC-SFYZADRCSA-N 1 1 143.230 0.850 40 0 ACABMO CC(C)C[N@H+]1C[C@H]2CON[C@H]2C1 107746389 351720125 /nfs/dbraw/zinc/72/01/25/351720125.db2.gz HMOHEDLKZLBLQH-IUCAKERBSA-N 1 1 170.256 0.478 40 0 ACABMO C[N@H+]1CC[C@@H](n2cc(N)cn2)C1 203678589 351783270 /nfs/dbraw/zinc/78/32/70/351783270.db2.gz QQDVZDGMTMHVPZ-MRVPVSSYSA-N 1 1 166.228 0.342 40 0 ACABMO C[N@H+]1CC[C@H](n2cc(N)cn2)C1 203678582 351783282 /nfs/dbraw/zinc/78/32/82/351783282.db2.gz QQDVZDGMTMHVPZ-QMMMGPOBSA-N 1 1 166.228 0.342 40 0 ACABMO C[C@@H]1C[C@H](O)C[N@H+]1CCF 217872949 351789092 /nfs/dbraw/zinc/78/90/92/351789092.db2.gz GZQCHPVCZPYNCG-RQJHMYQMSA-N 1 1 147.193 0.411 40 0 ACABMO C[C@@H]1C[C@@H](O)C[N@H+]1CC1CC1 217872404 351789101 /nfs/dbraw/zinc/78/91/01/351789101.db2.gz ZPFXUVVKSJTCDZ-VXNVDRBHSA-N 1 1 155.241 0.852 40 0 ACABMO C[C@@H]1C[C@H](O)C[N@H+]1CC1CC1 217872577 351789151 /nfs/dbraw/zinc/78/91/51/351789151.db2.gz ZPFXUVVKSJTCDZ-APPZFPTMSA-N 1 1 155.241 0.852 40 0 ACABMO C[C@@H]1C[C@@H](O)C[N@H+]1CCF 217872791 351789210 /nfs/dbraw/zinc/78/92/10/351789210.db2.gz GZQCHPVCZPYNCG-RNFRBKRXSA-N 1 1 147.193 0.411 40 0 ACABMO COCC[N@@H+]1CCN[C@H]2CCC[C@@H]21 225715416 351797783 /nfs/dbraw/zinc/79/77/83/351797783.db2.gz JNJVAMNNEYJKDH-UWVGGRQHSA-N 1 1 184.283 0.459 40 0 ACABMO COCC[N@H+]1CCN[C@H]2CCC[C@@H]21 225715416 351797788 /nfs/dbraw/zinc/79/77/88/351797788.db2.gz JNJVAMNNEYJKDH-UWVGGRQHSA-N 1 1 184.283 0.459 40 0 ACABMO COCC[N@@H+]1CCN[C@@H]2CCC[C@@H]21 225715386 351797868 /nfs/dbraw/zinc/79/78/68/351797868.db2.gz JNJVAMNNEYJKDH-ZJUUUORDSA-N 1 1 184.283 0.459 40 0 ACABMO COCC[N@H+]1CCN[C@@H]2CCC[C@@H]21 225715386 351797872 /nfs/dbraw/zinc/79/78/72/351797872.db2.gz JNJVAMNNEYJKDH-ZJUUUORDSA-N 1 1 184.283 0.459 40 0 ACABMO COCC[N@@H+]1CCN[C@H]2CCCC[C@@H]21 225711909 351798069 /nfs/dbraw/zinc/79/80/69/351798069.db2.gz ZDFKEJGHNISBGQ-QWRGUYRKSA-N 1 1 198.310 0.849 40 0 ACABMO COCC[N@H+]1CCN[C@H]2CCCC[C@@H]21 225711909 351798073 /nfs/dbraw/zinc/79/80/73/351798073.db2.gz ZDFKEJGHNISBGQ-QWRGUYRKSA-N 1 1 198.310 0.849 40 0 ACABMO COCCC[N@@H+]1CCN[C@H]2CCC[C@@H]21 225715203 351798120 /nfs/dbraw/zinc/79/81/20/351798120.db2.gz FLGLOTBNDQGMIQ-QWRGUYRKSA-N 1 1 198.310 0.849 40 0 ACABMO COCCC[N@H+]1CCN[C@H]2CCC[C@@H]21 225715203 351798123 /nfs/dbraw/zinc/79/81/23/351798123.db2.gz FLGLOTBNDQGMIQ-QWRGUYRKSA-N 1 1 198.310 0.849 40 0 ACABMO COCC[N@@H+]1CCN[C@@H]2CCCC[C@@H]21 225711883 351798171 /nfs/dbraw/zinc/79/81/71/351798171.db2.gz ZDFKEJGHNISBGQ-MNOVXSKESA-N 1 1 198.310 0.849 40 0 ACABMO COCC[N@H+]1CCN[C@@H]2CCCC[C@@H]21 225711883 351798173 /nfs/dbraw/zinc/79/81/73/351798173.db2.gz ZDFKEJGHNISBGQ-MNOVXSKESA-N 1 1 198.310 0.849 40 0 ACABMO COCCC[N@@H+]1CCN[C@@H]2CCC[C@@H]21 225715176 351798192 /nfs/dbraw/zinc/79/81/92/351798192.db2.gz FLGLOTBNDQGMIQ-MNOVXSKESA-N 1 1 198.310 0.849 40 0 ACABMO COCCC[N@H+]1CCN[C@@H]2CCC[C@@H]21 225715176 351798193 /nfs/dbraw/zinc/79/81/93/351798193.db2.gz FLGLOTBNDQGMIQ-MNOVXSKESA-N 1 1 198.310 0.849 40 0 ACABMO C1C[C@@H]2NCC[N@@H+](C3CC3)[C@H]2C1 225717330 351798515 /nfs/dbraw/zinc/79/85/15/351798515.db2.gz IUDYSYMQKMITLB-UWVGGRQHSA-N 1 1 166.268 0.975 40 0 ACABMO C1C[C@@H]2NCC[N@H+](C3CC3)[C@H]2C1 225717330 351798518 /nfs/dbraw/zinc/79/85/18/351798518.db2.gz IUDYSYMQKMITLB-UWVGGRQHSA-N 1 1 166.268 0.975 40 0 ACABMO CC[N@H+]1CCN[C@H]2CCC[C@@H]21 225718300 351798884 /nfs/dbraw/zinc/79/88/84/351798884.db2.gz AHBRUACCXHPJDX-IUCAKERBSA-N 1 1 154.257 0.833 40 0 ACABMO CCN1CC[NH2+][C@H]2CCC[C@@H]21 225718300 351798885 /nfs/dbraw/zinc/79/88/85/351798885.db2.gz AHBRUACCXHPJDX-IUCAKERBSA-N 1 1 154.257 0.833 40 0 ACABMO CC[N@H+]1CCN[C@@H]2CCC[C@@H]21 225718271 351798944 /nfs/dbraw/zinc/79/89/44/351798944.db2.gz AHBRUACCXHPJDX-BDAKNGLRSA-N 1 1 154.257 0.833 40 0 ACABMO CCN1CC[NH2+][C@@H]2CCC[C@@H]21 225718271 351798945 /nfs/dbraw/zinc/79/89/45/351798945.db2.gz AHBRUACCXHPJDX-BDAKNGLRSA-N 1 1 154.257 0.833 40 0 ACABMO C1C[C@H]2[C@@H](C1)NCC[N@H+]2C1CC1 225717303 351798987 /nfs/dbraw/zinc/79/89/87/351798987.db2.gz IUDYSYMQKMITLB-ZJUUUORDSA-N 1 1 166.268 0.975 40 0 ACABMO C1C[C@H]2[C@@H](C1)NCC[N@@H+]2C1CC1 225717303 351798989 /nfs/dbraw/zinc/79/89/89/351798989.db2.gz IUDYSYMQKMITLB-ZJUUUORDSA-N 1 1 166.268 0.975 40 0 ACABMO CCOc1cn[nH]c1CC[NH3+] 225770142 351799627 /nfs/dbraw/zinc/79/96/27/351799627.db2.gz BUUVAXMSQUREEG-UHFFFAOYSA-N 1 1 155.201 0.310 40 0 ACABMO CC[N@H+](C)Cc1cc(N)n(C)n1 230508814 351810743 /nfs/dbraw/zinc/81/07/43/351810743.db2.gz JPYOUSWSBWQTNL-UHFFFAOYSA-N 1 1 168.244 0.454 40 0 ACABMO CC[N@@H+](C)Cc1cc(N)n(C)n1 230508814 351810747 /nfs/dbraw/zinc/81/07/47/351810747.db2.gz JPYOUSWSBWQTNL-UHFFFAOYSA-N 1 1 168.244 0.454 40 0 ACABMO C[N@H+]1CCC(=O)CC12CCOCC2 238331294 351820399 /nfs/dbraw/zinc/82/03/99/351820399.db2.gz IQEROJUTLGPJSE-UHFFFAOYSA-N 1 1 183.251 0.830 40 0 ACABMO C[C@@H]1CCCC[N@H+]1C[C@H]1COCCN1 242548496 351828041 /nfs/dbraw/zinc/82/80/41/351828041.db2.gz LOKLVVRXLVWIQB-MNOVXSKESA-N 1 1 198.310 0.849 40 0 ACABMO CC(C)C[N@H+]1C[C@@H]2CON[C@H]2C1 248219767 351830620 /nfs/dbraw/zinc/83/06/20/351830620.db2.gz HMOHEDLKZLBLQH-BDAKNGLRSA-N 1 1 170.256 0.478 40 0 ACABMO COCC[N@H+]1C[C@H](O)C[C@H]1C(C)C 252514824 351840061 /nfs/dbraw/zinc/84/00/61/351840061.db2.gz DZMFLOVSARDZRN-ZJUUUORDSA-N 1 1 187.283 0.724 40 0 ACABMO COCC[N@H+]1C[C@@H](O)C[C@H]1C(C)C 252514823 351840102 /nfs/dbraw/zinc/84/01/02/351840102.db2.gz DZMFLOVSARDZRN-UWVGGRQHSA-N 1 1 187.283 0.724 40 0 ACABMO CC(C)[N@H+]1C[C@@H]2NCCO[C@H]2C1 252516178 351840114 /nfs/dbraw/zinc/84/01/14/351840114.db2.gz QLOLGDLXFSSXPP-IUCAKERBSA-N 1 1 170.256 0.067 40 0 ACABMO CC(C)N1C[C@@H]2[NH2+]CCO[C@H]2C1 252516178 351840117 /nfs/dbraw/zinc/84/01/17/351840117.db2.gz QLOLGDLXFSSXPP-IUCAKERBSA-N 1 1 170.256 0.067 40 0 ACABMO CC(C)[N@@H+]1C[C@@H]2OCCN[C@@H]2C1 252516177 351840154 /nfs/dbraw/zinc/84/01/54/351840154.db2.gz QLOLGDLXFSSXPP-BDAKNGLRSA-N 1 1 170.256 0.067 40 0 ACABMO CC(C)N1C[C@@H]2OCC[NH2+][C@@H]2C1 252516177 351840155 /nfs/dbraw/zinc/84/01/55/351840155.db2.gz QLOLGDLXFSSXPP-BDAKNGLRSA-N 1 1 170.256 0.067 40 0 ACABMO N[C@@H]1CCC[C@@H]1[NH2+]C[C@H]1CCCO1 252516844 351840626 /nfs/dbraw/zinc/84/06/26/351840626.db2.gz XFGOELUZRHAZLC-BBBLOLIVSA-N 1 1 184.283 0.635 40 0 ACABMO [NH3+][C@@H]1CCC[C@@H]1NC[C@H]1CCCO1 252516844 351840628 /nfs/dbraw/zinc/84/06/28/351840628.db2.gz XFGOELUZRHAZLC-BBBLOLIVSA-N 1 1 184.283 0.635 40 0 ACABMO CC[N@H+]1C[C@@H](O)C[C@H]1C 252516801 351840705 /nfs/dbraw/zinc/84/07/05/351840705.db2.gz WZPBVXWTILVDKD-RQJHMYQMSA-N 1 1 129.203 0.461 40 0 ACABMO N[C@@H]1CCC[C@H]1[NH2+]C[C@H]1CCCO1 252516845 351840723 /nfs/dbraw/zinc/84/07/23/351840723.db2.gz XFGOELUZRHAZLC-OPRDCNLKSA-N 1 1 184.283 0.635 40 0 ACABMO [NH3+][C@@H]1CCC[C@H]1NC[C@H]1CCCO1 252516845 351840728 /nfs/dbraw/zinc/84/07/28/351840728.db2.gz XFGOELUZRHAZLC-OPRDCNLKSA-N 1 1 184.283 0.635 40 0 ACABMO C[C@H](OCc1cnc[nH]1)[C@@H](C)[NH3+] 257197963 351848939 /nfs/dbraw/zinc/84/89/39/351848939.db2.gz OUFLFVMEXPWIDN-RQJHMYQMSA-N 1 1 169.228 0.662 40 0 ACABMO C[C@H]([NH3+])[C@@H](C)OCc1cnc[nH]1 257197961 351849231 /nfs/dbraw/zinc/84/92/31/351849231.db2.gz OUFLFVMEXPWIDN-NKWVEPMBSA-N 1 1 169.228 0.662 40 0 ACABMO C[C@H]([NH3+])[C@H](C)OCc1cnc[nH]1 257197960 351849360 /nfs/dbraw/zinc/84/93/60/351849360.db2.gz OUFLFVMEXPWIDN-BQBZGAKWSA-N 1 1 169.228 0.662 40 0 ACABMO CCn1nc(N)cc1C[NH+](C)C 257944381 351855351 /nfs/dbraw/zinc/85/53/51/351855351.db2.gz RHSSQHYLVSUCLF-UHFFFAOYSA-N 1 1 168.244 0.547 40 0 ACABMO C[N@H+]1CCC[C@@H](c2cc(N)n[nH]2)C1 259720733 351879018 /nfs/dbraw/zinc/87/90/18/351879018.db2.gz LUFPOLDXPCRTGW-SSDOTTSWSA-N 1 1 180.255 0.801 40 0 ACABMO C[N@H+]1CCC[C@H](c2cc(N)n[nH]2)C1 259720739 351879100 /nfs/dbraw/zinc/87/91/00/351879100.db2.gz LUFPOLDXPCRTGW-ZETCQYMHSA-N 1 1 180.255 0.801 40 0 ACABMO C[C@@H]1C[N@H+](CC(N)=O)CCC1(F)F 307729347 352036341 /nfs/dbraw/zinc/03/63/41/352036341.db2.gz FVXZVDCSJVVKLV-ZCFIWIBFSA-N 1 1 192.209 0.449 40 0 ACABMO C[C@@H]1C[N@@H+](CC(N)=O)CCC1(F)F 307729347 352036344 /nfs/dbraw/zinc/03/63/44/352036344.db2.gz FVXZVDCSJVVKLV-ZCFIWIBFSA-N 1 1 192.209 0.449 40 0 ACABMO C[C@@H]1CCC[N@H+]([C@@H]2CCCNC2=O)C1 334473880 352071969 /nfs/dbraw/zinc/07/19/69/352071969.db2.gz LTLMJQSAFAFDAE-NXEZZACHSA-N 1 1 196.294 0.997 40 0 ACABMO C[C@@H]1CCC[N@H+]([C@H]2CCCNC2=O)C1 334473888 352072187 /nfs/dbraw/zinc/07/21/87/352072187.db2.gz LTLMJQSAFAFDAE-ZJUUUORDSA-N 1 1 196.294 0.997 40 0 ACABMO OCCC[N@@H+]1CCC=C(F)C1 335624977 352106802 /nfs/dbraw/zinc/10/68/02/352106802.db2.gz XZUOXZQHCOBTEZ-UHFFFAOYSA-N 1 1 159.204 0.928 40 0 ACABMO OCCC[N@H+]1CCC=C(F)C1 335624977 352106806 /nfs/dbraw/zinc/10/68/06/352106806.db2.gz XZUOXZQHCOBTEZ-UHFFFAOYSA-N 1 1 159.204 0.928 40 0 ACABMO CC(C)[N@@H+](C)Cc1cc(N)n(C)n1 408715964 352158691 /nfs/dbraw/zinc/15/86/91/352158691.db2.gz HHJORVXSBQOPCZ-UHFFFAOYSA-N 1 1 182.271 0.843 40 0 ACABMO Cc1[nH+]ccn1Cc1cc(N)n(C)n1 408716507 352158477 /nfs/dbraw/zinc/15/84/77/352158477.db2.gz NTQAMPWZXZTLJJ-UHFFFAOYSA-N 1 1 191.238 0.556 40 0 ACABMO CCC[N@@H+](C)Cc1cc(N)n(C)n1 408716114 352158542 /nfs/dbraw/zinc/15/85/42/352158542.db2.gz JBDFONDANSDWEF-UHFFFAOYSA-N 1 1 182.271 0.844 40 0 ACABMO CCn1cc(C)[nH+]c1NN 408716655 352158635 /nfs/dbraw/zinc/15/86/35/352158635.db2.gz PGBJNAMUNXZCQR-UHFFFAOYSA-N 1 1 140.190 0.497 40 0 ACABMO CCN(CC)Cc1c(C[NH3+])cnn1C 408717155 352159525 /nfs/dbraw/zinc/15/95/25/352159525.db2.gz WJRLMKVAZPZISV-UHFFFAOYSA-N 1 1 196.298 0.721 40 0 ACABMO [NH3+][C@H]1CCCc2cn[nH]c2C1 575424839 352200201 /nfs/dbraw/zinc/20/02/01/352200201.db2.gz OOFBUZHQERUFCB-ZETCQYMHSA-N 1 1 151.213 0.616 40 0 ACABMO [NH3+][C@@H]1CCCc2cn[nH]c2C1 575424838 352200343 /nfs/dbraw/zinc/20/03/43/352200343.db2.gz OOFBUZHQERUFCB-SSDOTTSWSA-N 1 1 151.213 0.616 40 0 ACABMO FC1(F)C[NH2+]CCC12COC2 575440801 352205538 /nfs/dbraw/zinc/20/55/38/352205538.db2.gz GOGKVJWWWFFVQF-UHFFFAOYSA-N 1 1 163.167 0.632 40 0 ACABMO OC1(CN2CCC[NH2+]CC2)CCC1 575595692 352855932 /nfs/dbraw/zinc/85/59/32/352855932.db2.gz TXKIPLUDEKJAMD-UHFFFAOYSA-N 1 1 184.283 0.197 40 0 ACABMO C[N@H+]1CCCN(c2nncs2)CC1 575607512 352867568 /nfs/dbraw/zinc/86/75/68/352867568.db2.gz PMRZHSPRKHWNTJ-UHFFFAOYSA-N 1 1 198.295 0.680 40 0 ACABMO C[C@@H]1[NH2+]Cc2c(N)ncnc21 1698240 371615426 /nfs/dbraw/zinc/61/54/26/371615426.db2.gz PTVQCMGWHUOTOQ-BYPYZUCNSA-N 1 1 150.185 0.223 40 0 ACABMO CC1(C)[C@H]2CC[C@]([NH3+])(C2)[C@@H]1N 19370043 371625455 /nfs/dbraw/zinc/62/54/55/371625455.db2.gz QBNSDCDYOGZSDP-OOZYFLPDSA-N 1 1 154.257 0.851 40 0 ACABMO O[C@H]1CCC[N@H+]2CCCC[C@@H]12 32227798 371631103 /nfs/dbraw/zinc/63/11/03/371631103.db2.gz MTVNMVKUNMOINI-IUCAKERBSA-N 1 1 155.241 0.996 40 0 ACABMO O[C@@H]1CCC[N@H+]2CCCC[C@@H]12 32227795 371631220 /nfs/dbraw/zinc/63/12/20/371631220.db2.gz MTVNMVKUNMOINI-DTWKUNHWSA-N 1 1 155.241 0.996 40 0 ACABMO C[C@@H]1CC[N@H+](C)[C@H](CN)C1 75769067 371648629 /nfs/dbraw/zinc/64/86/29/371648629.db2.gz SQAOMMIAXLVXMC-SFYZADRCSA-N 1 1 142.246 0.675 40 0 in-vitro ACABMO C[C@@H]1CC[N@@H+](C)[C@H](CN)C1 75769067 371648634 /nfs/dbraw/zinc/64/86/34/371648634.db2.gz SQAOMMIAXLVXMC-SFYZADRCSA-N 1 1 142.246 0.675 40 0 in-vitro ACABMO CON(C)C(=O)[C@H]1CCC[N@@H+](C)C1 200637313 371701837 /nfs/dbraw/zinc/70/18/37/371701837.db2.gz AUONXFUBMGPECT-QMMMGPOBSA-N 1 1 186.255 0.348 40 0 ACABMO OCCn1cc(NC2=[NH+]CCC2)cn1 217803253 371712436 /nfs/dbraw/zinc/71/24/36/371712436.db2.gz QOGAUWIKVXDOOT-UHFFFAOYSA-N 1 1 194.238 0.480 40 0 ACABMO C[C@@H]1C[NH2+]CC2(CCCC2)N1 212959706 371709096 /nfs/dbraw/zinc/70/90/96/371709096.db2.gz YGBLPCAAJVBKQS-MRVPVSSYSA-N 1 1 154.257 0.881 40 0 ACABMO CC1(C[N@@H+]2C[C@@H]3[C@@H](CO)[C@@H]3C2)COC1 644714615 371901110 /nfs/dbraw/zinc/90/11/10/371901110.db2.gz OHWJXEZZAMCJIO-MYJAWHEDSA-N 1 1 197.278 0.193 40 0 ACABMO O[C@@H]1CCC[N@@H+](CCn2cccn2)C1 49572740 375300090 /nfs/dbraw/zinc/30/00/90/375300090.db2.gz RHRYLZARNVZMTK-SNVBAGLBSA-N 1 1 195.266 0.340 40 0 ACABMO OC[C@H]1CC[N@@H+](CC2CC2)C1 51887264 375302158 /nfs/dbraw/zinc/30/21/58/375302158.db2.gz UFPFRNWVKGIXEQ-VIFPVBQESA-N 1 1 155.241 0.711 40 0 ACABMO OC[C@@H]1CC[N@@H+](CC2CC2)C1 51887265 375302499 /nfs/dbraw/zinc/30/24/99/375302499.db2.gz UFPFRNWVKGIXEQ-SECBINFHSA-N 1 1 155.241 0.711 40 0 ACABMO Cc1cccc(N2CC[C@H](O)C2)[nH+]1 61707368 375307187 /nfs/dbraw/zinc/30/71/87/375307187.db2.gz ZOOCBEPIAVAURS-VIFPVBQESA-N 1 1 178.235 0.961 40 0 ACABMO CCn1nnc2c1[C@H](COC)C[NH2+]C2 306138446 375438551 /nfs/dbraw/zinc/43/85/51/375438551.db2.gz RXQZWNFGMWBDNX-ZETCQYMHSA-N 1 1 196.254 0.131 40 0 ACABMO CCn1nnc2c1[C@@H](COC)C[NH2+]C2 306138445 375438578 /nfs/dbraw/zinc/43/85/78/375438578.db2.gz RXQZWNFGMWBDNX-SSDOTTSWSA-N 1 1 196.254 0.131 40 0 ACABMO CCn1nnc2c1CC[NH2+][C@H]2COC 306132733 375439138 /nfs/dbraw/zinc/43/91/38/375439138.db2.gz LQNVGIDXSHEPDK-ZETCQYMHSA-N 1 1 196.254 0.131 40 0 ACABMO CCC1N(C)CCC[N@H+]1C 19319381 409315067 /nfs/dbraw/zinc/31/50/67/409315067.db2.gz SFPKPXDJZVKVRD-UHFFFAOYSA-N 1 1 142.246 0.990 40 0 ACABMO CN1CCC[N@H+](C)C1 19319552 409315194 /nfs/dbraw/zinc/31/51/94/409315194.db2.gz DCPLDPXQOOHYSU-UHFFFAOYSA-N 1 1 114.192 0.211 40 0 ACABMO CN1CCC[N@@H+](C)C1 19319552 409315198 /nfs/dbraw/zinc/31/51/98/409315198.db2.gz DCPLDPXQOOHYSU-UHFFFAOYSA-N 1 1 114.192 0.211 40 0 ACABMO Cc1noc(Cn2cc[nH+]c2C)n1 70162579 409419159 /nfs/dbraw/zinc/41/91/59/409419159.db2.gz QGMAUPVYIPEGPJ-UHFFFAOYSA-N 1 1 178.195 0.931 40 0 ACABMO C[Si]1(C)C[C@@H](N)[C@@H]([NH3+])C1 196394375 409506913 /nfs/dbraw/zinc/50/69/13/409506913.db2.gz JRCSGAFDQAQZCX-OLQVQODUSA-N 1 1 144.294 0.363 40 0 ACABMO C[C@@H](C(N)=O)[N@H+]1CC2CC1(C)C2 662379784 409724196 /nfs/dbraw/zinc/72/41/96/409724196.db2.gz AFNWUZPOLLLLAO-PTNSZRNDSA-N 1 1 168.240 0.345 40 0 ACABMO C[C@H](C(N)=O)[N@H+]1CC2CC1(C)C2 662379785 409724268 /nfs/dbraw/zinc/72/42/68/409724268.db2.gz AFNWUZPOLLLLAO-SXJRXYEXSA-N 1 1 168.240 0.345 40 0 ACABMO CC12CC(C[N@H+]1CCO)C2 662383261 409726390 /nfs/dbraw/zinc/72/63/90/409726390.db2.gz JZGDYVSQLURYLV-UHFFFAOYSA-N 1 1 141.214 0.463 40 0 ACABMO CC12CC(C[N@H+]1C[C@@H]1CCC(=O)N1)C2 662386237 409729045 /nfs/dbraw/zinc/72/90/45/409729045.db2.gz ZEOPVZZXOFZMAQ-YUCVTWSNSA-N 1 1 194.278 0.749 40 0 ACABMO CC[N@@H+](C)Cc1cc(N)nn1C 408717274 410044412 /nfs/dbraw/zinc/04/44/12/410044412.db2.gz XWKXNSPHXFMOHW-UHFFFAOYSA-N 1 1 168.244 0.454 40 0 ACABMO Cc1[nH+]ccn1Cc1cc(N)nn1C 408717335 410043824 /nfs/dbraw/zinc/04/38/24/410043824.db2.gz YOMRPEBLEYBXQB-UHFFFAOYSA-N 1 1 191.238 0.556 40 0 ACABMO CCC[N@@H+](C)Cc1cc(N)nn1C 408716367 410044286 /nfs/dbraw/zinc/04/42/86/410044286.db2.gz LZPSMXPOVPMBFJ-UHFFFAOYSA-N 1 1 182.271 0.844 40 0 ACABMO CC(C)[N@@H+](C)Cc1cc(N)nn1C 408717230 410044489 /nfs/dbraw/zinc/04/44/89/410044489.db2.gz XDLGSQDZRFDYRO-UHFFFAOYSA-N 1 1 182.271 0.843 40 0 ACABMO CCn1nc(N)cc1C[N@@H+](C)CC 408715544 410045024 /nfs/dbraw/zinc/04/50/24/410045024.db2.gz BORRYMRUWCLZNV-UHFFFAOYSA-N 1 1 182.271 0.937 40 0 ACABMO CC(=O)c1c[nH+]c(NN)nc1C 1589245 518484266 /nfs/dbraw/zinc/48/42/66/518484266.db2.gz QYDALMMTLZBJFX-UHFFFAOYSA-N 1 1 166.184 0.273 40 0 ACABMO CCOC[C@H]1C[NH2+]Cc2nnn(C)c21 306138028 520183726 /nfs/dbraw/zinc/18/37/26/520183726.db2.gz RNCCWXMJFVOJEL-SSDOTTSWSA-N 1 1 196.254 0.038 40 0 ACABMO CCOC(=[NH2+])CCCO 90729666 520392588 /nfs/dbraw/zinc/39/25/88/520392588.db2.gz UFKJWVXZPJUWHG-UHFFFAOYSA-N 1 1 131.175 0.773 40 0 ACABMO CC[C@H]1C[NH2+]C[C@@H](C)N1 149350218 523322111 /nfs/dbraw/zinc/32/21/11/523322111.db2.gz WWMALGPGDWZHRB-RQJHMYQMSA-N 1 1 128.219 0.346 40 0 ACABMO CC[C@H]1C[NH2+]C[C@H](C)N1 149350586 523322987 /nfs/dbraw/zinc/32/29/87/523322987.db2.gz WWMALGPGDWZHRB-BQBZGAKWSA-N 1 1 128.219 0.346 40 0 ACABMO CC[C@@H]1C[NH2+]C[C@@H](C)N1 149350078 523486690 /nfs/dbraw/zinc/48/66/90/523486690.db2.gz WWMALGPGDWZHRB-RNFRBKRXSA-N 1 1 128.219 0.346 40 0 ACABMO CC[C@@H]1C[NH2+]C[C@H](C)N1 149350408 523487662 /nfs/dbraw/zinc/48/76/62/523487662.db2.gz WWMALGPGDWZHRB-NKWVEPMBSA-N 1 1 128.219 0.346 40 0 ACABMO C[N@H+]1CC[C@@H](Oc2cnccn2)C1 26652420 630040038 /nfs/dbraw/zinc/04/00/38/630040038.db2.gz UNXIPJPPJVAHQX-MRVPVSSYSA-N 1 1 179.223 0.560 40 0 ACABMO C[N@H+]1CCC[C@H]1COc1ncccn1 26665587 630040118 /nfs/dbraw/zinc/04/01/18/630040118.db2.gz SDJJZYWBIJGJHA-VIFPVBQESA-N 1 1 193.250 0.950 40 0 ACABMO C[C@H]1CC[NH2+]CCN1C 62566227 524312452 /nfs/dbraw/zinc/31/24/52/524312452.db2.gz GIMAROBSJRYMIO-ZETCQYMHSA-N 1 1 128.219 0.300 40 0 ACABMO C[C@H]1CCNCC[N@@H+]1C 62566227 524312456 /nfs/dbraw/zinc/31/24/56/524312456.db2.gz GIMAROBSJRYMIO-ZETCQYMHSA-N 1 1 128.219 0.300 40 0 ACABMO C[C@H]1CCNCC[N@H+]1C 62566227 524312462 /nfs/dbraw/zinc/31/24/62/524312462.db2.gz GIMAROBSJRYMIO-ZETCQYMHSA-N 1 1 128.219 0.300 40 0 ACABMO C[C@@H]1CC[NH2+]CCN1C 62566225 524529986 /nfs/dbraw/zinc/52/99/86/524529986.db2.gz GIMAROBSJRYMIO-SSDOTTSWSA-N 1 1 128.219 0.300 40 0 ACABMO C[C@@H]1CCNCC[N@@H+]1C 62566225 524529990 /nfs/dbraw/zinc/52/99/90/524529990.db2.gz GIMAROBSJRYMIO-SSDOTTSWSA-N 1 1 128.219 0.300 40 0 ACABMO C[C@@H]1CCNCC[N@H+]1C 62566225 524529997 /nfs/dbraw/zinc/52/99/97/524529997.db2.gz GIMAROBSJRYMIO-SSDOTTSWSA-N 1 1 128.219 0.300 40 0 ACABMO O[C@H]1CC[N@@H+](CC2(O)CCCCC2)C1 83585992 630855869 /nfs/dbraw/zinc/85/58/69/630855869.db2.gz DTQSQDDTGQMKLV-JTQLQIEISA-N 1 1 199.294 0.748 40 0 ACABMO O[C@@H]1CC[N@@H+](CC2(O)CCCCC2)C1 83585993 630855205 /nfs/dbraw/zinc/85/52/05/630855205.db2.gz DTQSQDDTGQMKLV-SNVBAGLBSA-N 1 1 199.294 0.748 40 0 ACABMO CC[C@H](CO)[N@H+]1CCc2nc[nH]c2C1 929069983 631081548 /nfs/dbraw/zinc/08/15/48/631081548.db2.gz PGBOTMMMCGEVDM-MRVPVSSYSA-N 1 1 195.266 0.539 40 0 ACABMO CC[C@@H](CO)[N@H+]1CCc2nc[nH]c2C1 929069984 631081873 /nfs/dbraw/zinc/08/18/73/631081873.db2.gz PGBOTMMMCGEVDM-QMMMGPOBSA-N 1 1 195.266 0.539 40 0 ACABMO CC[N@H+]1C2CCC1(C(N)=O)CC2 932929252 631137993 /nfs/dbraw/zinc/13/79/93/631137993.db2.gz GXRYMRIHEGYGJX-UHFFFAOYSA-N 1 1 168.240 0.489 40 0 ACABMO CC[N@H+]1CC(=O)NC[C@H]1C(C)(C)C 933825620 631141563 /nfs/dbraw/zinc/14/15/63/631141563.db2.gz FZNSRZNONJVHNB-QMMMGPOBSA-N 1 1 184.283 0.853 40 0 ACABMO CC[N@H+]1CC(=O)NC[C@@H]1C(C)(C)C 933825619 631141975 /nfs/dbraw/zinc/14/19/75/631141975.db2.gz FZNSRZNONJVHNB-MRVPVSSYSA-N 1 1 184.283 0.853 40 0 ACABMO CCC[C@@H]1CC[NH2+]C[C@@H]1N 213612077 1224216466 /nfs/dbraw/zinc/21/64/66/1224216466.db2.gz UHZILVTUWDMWDC-SFYZADRCSA-N 1 1 142.246 0.723 40 0 ACABMO Cc1c[nH+]c(N2CCOCC2)c(N)c1 82530708 526072473 /nfs/dbraw/zinc/07/24/73/526072473.db2.gz SMAJRZBYSLDZIW-UHFFFAOYSA-N 1 1 193.250 0.809 40 0 ACABMO NC(=O)c1cc([C@H]2CCCC[NH2+]2)n[nH]1 390827459 527033182 /nfs/dbraw/zinc/03/31/82/527033182.db2.gz HDYFLIVGXXBZJE-ZCFIWIBFSA-N 1 1 194.238 0.323 40 0 ACABMO NC(=O)c1cc([C@@H]2CCCC[NH2+]2)n[nH]1 390827455 527033191 /nfs/dbraw/zinc/03/31/91/527033191.db2.gz HDYFLIVGXXBZJE-LURJTMIESA-N 1 1 194.238 0.323 40 0 ACABMO Nc1ccc[nH+]c1N1CCC[C@@H](O)C1 35612373 527530535 /nfs/dbraw/zinc/53/05/35/527530535.db2.gz VZBMJPIPDWKADV-MRVPVSSYSA-N 1 1 193.250 0.625 40 0 ACABMO Nc1ccc[nH+]c1N1CCC[C@H](O)C1 35612371 527530651 /nfs/dbraw/zinc/53/06/51/527530651.db2.gz VZBMJPIPDWKADV-QMMMGPOBSA-N 1 1 193.250 0.625 40 0 ACABMO