smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC[C@]1(C)OC(=[NH2+])C=C1N=[N+]=[N-] 238306782 573214653 /nfs/dbraw/zinc/21/46/53/573214653.db2.gz DFWWKNDWIRQXEC-ZETCQYMHSA-N 1 2 166.184 2.357 10 10 AECELO CC[C@H]([NH3+])c1cccc(S)c1O 211743325 573407798 /nfs/dbraw/zinc/40/77/98/573407798.db2.gz RRVPOROAFXUWBO-ZETCQYMHSA-N 1 2 183.276 2.091 10 10 AECELO C[C@@H]1Cc2cc([NH+](C)C)ccc2N1 257813450 573443395 /nfs/dbraw/zinc/44/33/95/573443395.db2.gz CAZVQILLBDOIOS-MRVPVSSYSA-N 1 2 176.263 2.109 10 10 AECELO C[C@@H]1Cc2cc(N(C)C)ccc2[NH2+]1 257813450 573443401 /nfs/dbraw/zinc/44/34/01/573443401.db2.gz CAZVQILLBDOIOS-MRVPVSSYSA-N 1 2 176.263 2.109 10 10 AECELO C[C@]1(F)CCN(c2ccc([NH3+])cc2)C1 257844369 573667931 /nfs/dbraw/zinc/66/79/31/573667931.db2.gz CREOMSBOOGOJPR-NSHDSACASA-N 1 2 194.253 2.207 10 10 AECELO C[C@H]([NH3+])/N=N/c1ccccc1 104085237 573953557 /nfs/dbraw/zinc/95/35/57/573953557.db2.gz XJXAUAORNYOFJQ-XQTQKYGKSA-N 1 2 149.197 2.075 10 10 AECELO C[C@@H]([NH3+])/N=N/c1ccccc1 104085233 573954620 /nfs/dbraw/zinc/95/46/20/573954620.db2.gz XJXAUAORNYOFJQ-QYQSLSSCSA-N 1 2 149.197 2.075 10 10 AECELO CCC[NH2+]c1cc(O)c(O)cc1C 238246739 574011026 /nfs/dbraw/zinc/01/10/26/574011026.db2.gz AJLGEJBDIIAYQK-UHFFFAOYSA-N 1 2 181.235 2.228 10 10 AECELO CCC[C@@H]([NH3+])c1cc(S)ccc1O 104510894 574022134 /nfs/dbraw/zinc/02/21/34/574022134.db2.gz YIXNZZQFZWVQJV-SECBINFHSA-N 1 2 197.303 2.481 10 10 AECELO CC[C@@H]([NH3+])c1cc(S)ccc1O 104515075 574022329 /nfs/dbraw/zinc/02/23/29/574022329.db2.gz LWYNVSMCCPGNAF-MRVPVSSYSA-N 1 2 183.276 2.091 10 10 AECELO CC(C)[C@@H]([NH3+])c1ccc(S)cc1O 104516564 574022528 /nfs/dbraw/zinc/02/25/28/574022528.db2.gz SPYRAQRTMPHLHH-SNVBAGLBSA-N 1 2 197.303 2.337 10 10 AECELO CC[C@@H]([NH3+])c1ccc(S)cc1O 104515067 574022697 /nfs/dbraw/zinc/02/26/97/574022697.db2.gz SWWGBGQOGHMVMZ-MRVPVSSYSA-N 1 2 183.276 2.091 10 10 AECELO CCC[C@@H]([NH3+])c1ccc(S)cc1O 104510082 574022812 /nfs/dbraw/zinc/02/28/12/574022812.db2.gz BUTQKZPKOWPMSV-SECBINFHSA-N 1 2 197.303 2.481 10 10 AECELO C[C@H]1[NH2+]CCc2ccc(Cl)c(O)c21 214068837 571711321 /nfs/dbraw/zinc/71/13/21/571711321.db2.gz ZXAPECPFIWOMHU-ZCFIWIBFSA-N 1 2 197.665 2.252 10 10 AECELO C[C@@H]1[NH2+]CCc2ccc(Cl)c(O)c21 214068893 571711957 /nfs/dbraw/zinc/71/19/57/571711957.db2.gz ZXAPECPFIWOMHU-LURJTMIESA-N 1 2 197.665 2.252 10 10 AECELO C[N@@H+]1CCc2ccc(Cl)c(O)c2C1 214069588 571712656 /nfs/dbraw/zinc/71/26/56/571712656.db2.gz XFYWOGRBRBUFNO-UHFFFAOYSA-N 1 2 197.665 2.034 10 10 AECELO C[N@H+]1CCc2ccc(Cl)c(O)c2C1 214069588 571712660 /nfs/dbraw/zinc/71/26/60/571712660.db2.gz XFYWOGRBRBUFNO-UHFFFAOYSA-N 1 2 197.665 2.034 10 10 AECELO C[NH2+]Cc1c(C)ccc(Cl)c1O 214431804 571755457 /nfs/dbraw/zinc/75/54/57/571755457.db2.gz DMGGWWDGMLWGEZ-UHFFFAOYSA-N 1 2 185.654 2.073 10 10 AECELO CC[NH+](CC)c1ccc(OC)c(N)c1 32009004 571898600 /nfs/dbraw/zinc/89/86/00/571898600.db2.gz BMPICJBPKGEHEZ-UHFFFAOYSA-N 1 2 194.278 2.124 10 10 AECELO C[C@@H](c1ccccc1O)n1cc[nH+]c1 39317534 571921614 /nfs/dbraw/zinc/92/16/14/571921614.db2.gz NOMQJWGTMUDGGW-VIFPVBQESA-N 1 2 188.230 2.198 10 10 AECELO C[C@H](c1ccccc1O)n1cc[nH+]c1 39317535 571922056 /nfs/dbraw/zinc/92/20/56/571922056.db2.gz NOMQJWGTMUDGGW-SECBINFHSA-N 1 2 188.230 2.198 10 10 AECELO CC[C@@](C)([NH3+])c1ccc(S)cc1O 687757957 571956698 /nfs/dbraw/zinc/95/66/98/571956698.db2.gz FGQPPFQPOQBKOT-SNVBAGLBSA-N 1 2 197.303 2.265 10 10 AECELO CC[C@](C)([NH3+])c1cc(S)ccc1O 687758096 571955862 /nfs/dbraw/zinc/95/58/62/571955862.db2.gz SDAPWZVSAZNVDC-JTQLQIEISA-N 1 2 197.303 2.265 10 10 AECELO CC[C@@](C)([NH3+])c1cccc(S)c1O 687758089 571956105 /nfs/dbraw/zinc/95/61/05/571956105.db2.gz RQJRIWGGFUBREG-SNVBAGLBSA-N 1 2 197.303 2.265 10 10 AECELO CC[C@](C)([NH3+])c1cccc(S)c1O 687758088 571956201 /nfs/dbraw/zinc/95/62/01/571956201.db2.gz RQJRIWGGFUBREG-JTQLQIEISA-N 1 2 197.303 2.265 10 10 AECELO CC[C@@](C)([NH3+])c1cc(S)ccc1O 687758097 571956363 /nfs/dbraw/zinc/95/63/63/571956363.db2.gz SDAPWZVSAZNVDC-SNVBAGLBSA-N 1 2 197.303 2.265 10 10 AECELO CC[C@](C)([NH3+])c1ccc(S)cc1O 687757956 571956877 /nfs/dbraw/zinc/95/68/77/571956877.db2.gz FGQPPFQPOQBKOT-JTQLQIEISA-N 1 2 197.303 2.265 10 10 AECELO COCC[C@@H](C)[NH2+]c1ccc(N)cc1 81705284 571990795 /nfs/dbraw/zinc/99/07/95/571990795.db2.gz FVCLKOFSCKWNGU-SECBINFHSA-N 1 2 194.278 2.106 10 10 AECELO COCC[C@H](C)[NH2+]c1ccc(N)cc1 81705279 571992700 /nfs/dbraw/zinc/99/27/00/571992700.db2.gz FVCLKOFSCKWNGU-VIFPVBQESA-N 1 2 194.278 2.106 10 10 AECELO CCCOc1cc(N(C)C)ccc1[NH3+] 82523361 572044253 /nfs/dbraw/zinc/04/42/53/572044253.db2.gz VPAHXPPJNMSXID-UHFFFAOYSA-N 1 2 194.278 2.124 10 10 AECELO CC1(C)C[C@@H]1[NH2+]c1ccc(N)cc1 45117645 572508451 /nfs/dbraw/zinc/50/84/51/572508451.db2.gz ICKVIYMFJXCOKJ-JTQLQIEISA-N 1 2 176.263 2.479 10 10 AECELO Oc1cc(S)ccc1[C@@H]1CCC[NH2+]1 72201699 572651536 /nfs/dbraw/zinc/65/15/36/572651536.db2.gz XIDKLGLRVJYHEY-VIFPVBQESA-N 1 2 195.287 2.105 10 10 AECELO Oc1ccc(S)cc1[C@H]1CCC[NH2+]1 72201702 572651945 /nfs/dbraw/zinc/65/19/45/572651945.db2.gz SPEQIZXNBBKJFJ-SECBINFHSA-N 1 2 195.287 2.105 10 10 AECELO Oc1cc(S)ccc1[C@H]1CCC[NH2+]1 72201700 572653535 /nfs/dbraw/zinc/65/35/35/572653535.db2.gz XIDKLGLRVJYHEY-SECBINFHSA-N 1 2 195.287 2.105 10 10 AECELO Oc1ccc(S)cc1[C@@H]1CCC[NH2+]1 72201701 572653657 /nfs/dbraw/zinc/65/36/57/572653657.db2.gz SPEQIZXNBBKJFJ-VIFPVBQESA-N 1 2 195.287 2.105 10 10 AECELO CCCN(CCF)c1ccc([NH3+])cc1 87775916 572711016 /nfs/dbraw/zinc/71/10/16/572711016.db2.gz VXEBPZVSVXMOBH-UHFFFAOYSA-N 1 2 196.269 2.455 10 10 AECELO CCN(CCF)c1ccc([NH3+])cc1 87775915 572712045 /nfs/dbraw/zinc/71/20/45/572712045.db2.gz FILPBTAEVBNTPO-UHFFFAOYSA-N 1 2 182.242 2.065 10 10 AECELO CC(C)n1c[nH+]c2cc(O)c(O)cc21 77019091 573040944 /nfs/dbraw/zinc/04/09/44/573040944.db2.gz FKYQQXCLNVJMJG-UHFFFAOYSA-N 1 2 192.218 2.028 10 10 AECELO Nc1ccc(Nc2ccsc2)[nH+]c1 85528542 573071065 /nfs/dbraw/zinc/07/10/65/573071065.db2.gz KUPFDKBKSHFTRX-UHFFFAOYSA-N 1 2 191.259 2.469 10 10 AECELO C1=CCN(c2ccc3c(c2)CC[NH2+]3)C1 114457105 573082236 /nfs/dbraw/zinc/08/22/36/573082236.db2.gz POVUTCCKERODGX-UHFFFAOYSA-N 1 2 186.258 2.031 10 10 AECELO CC[C@@]1(C)OC(=[NH2+])C=C1N=[N+]=[N-] 238272131 573085941 /nfs/dbraw/zinc/08/59/41/573085941.db2.gz DFWWKNDWIRQXEC-SSDOTTSWSA-N 1 2 166.184 2.357 10 10 AECELO CCC[C@H]([NH3+])c1cccc(S)c1O 211724262 573389187 /nfs/dbraw/zinc/38/91/87/573389187.db2.gz CSTJPSUCZJJWCO-QMMMGPOBSA-N 1 2 197.303 2.481 10 10 AECELO Nc1ccc(-n2c[nH+]cc2C2CC2)cc1 133510923 573407534 /nfs/dbraw/zinc/40/75/34/573407534.db2.gz BDECARNSMWVKJK-UHFFFAOYSA-N 1 2 199.257 2.332 10 10 AECELO C[C@H]1Cc2cc([NH+](C)C)ccc2N1 257813452 573443676 /nfs/dbraw/zinc/44/36/76/573443676.db2.gz CAZVQILLBDOIOS-QMMMGPOBSA-N 1 2 176.263 2.109 10 10 AECELO C[C@H]1Cc2cc(N(C)C)ccc2[NH2+]1 257813452 573443680 /nfs/dbraw/zinc/44/36/80/573443680.db2.gz CAZVQILLBDOIOS-QMMMGPOBSA-N 1 2 176.263 2.109 10 10 AECELO CC[C@H](C[NH2+]c1ccc(N)cc1)OC 308591338 573452861 /nfs/dbraw/zinc/45/28/61/573452861.db2.gz VQQWBYWUKJWOMJ-LLVKDONJSA-N 1 2 194.278 2.106 10 10 AECELO CC[C@H](CNc1ccc([NH3+])cc1)OC 308591338 573452866 /nfs/dbraw/zinc/45/28/66/573452866.db2.gz VQQWBYWUKJWOMJ-LLVKDONJSA-N 1 2 194.278 2.106 10 10 AECELO CCC1CN(c2ccc([NH3+])cc2)C1 86678125 573557722 /nfs/dbraw/zinc/55/77/22/573557722.db2.gz WIOXBQGWXVCXGC-UHFFFAOYSA-N 1 2 176.263 2.115 10 10 AECELO CC1(C)CN(c2ccc([NH3+])cc2)C1 86678146 573557943 /nfs/dbraw/zinc/55/79/43/573557943.db2.gz RUZVATLMZVRTDQ-UHFFFAOYSA-N 1 2 176.263 2.115 10 10 AECELO C[C@H]1CCc2cc([NH+](C)C)ccc2N1 83824112 573664560 /nfs/dbraw/zinc/66/45/60/573664560.db2.gz AJYONYXBYAJIMT-VIFPVBQESA-N 1 2 190.290 2.499 10 10 AECELO C[C@H]1CCc2cc(N(C)C)ccc2[NH2+]1 83824112 573664563 /nfs/dbraw/zinc/66/45/63/573664563.db2.gz AJYONYXBYAJIMT-VIFPVBQESA-N 1 2 190.290 2.499 10 10 AECELO C[C@@]1(F)CCN(c2ccc([NH3+])cc2)C1 257844368 573666074 /nfs/dbraw/zinc/66/60/74/573666074.db2.gz CREOMSBOOGOJPR-LLVKDONJSA-N 1 2 194.253 2.207 10 10 AECELO CC[N@H+](C)c1ccc(OC)c(C)c1 259156832 573678324 /nfs/dbraw/zinc/67/83/24/573678324.db2.gz SOSQIPVPYSLFSQ-UHFFFAOYSA-N 1 2 179.263 2.460 10 10 AECELO CC[N@@H+](C)c1ccc(OC)c(C)c1 259156832 573678329 /nfs/dbraw/zinc/67/83/29/573678329.db2.gz SOSQIPVPYSLFSQ-UHFFFAOYSA-N 1 2 179.263 2.460 10 10 AECELO Cc1cc([C@@H]2CC[NH2+]2)c(O)c(F)c1F 238509567 573768969 /nfs/dbraw/zinc/76/89/69/573768969.db2.gz GUZRZNRSOQNDIZ-ZETCQYMHSA-N 1 2 199.200 2.013 10 10 AECELO Cc1cc([C@H]2CC[NH2+]2)c(O)c(F)c1F 238524339 573821982 /nfs/dbraw/zinc/82/19/82/573821982.db2.gz GUZRZNRSOQNDIZ-SSDOTTSWSA-N 1 2 199.200 2.013 10 10 AECELO [NH3+]C1(c2cc(S)ccc2O)CCC1 238562819 573892442 /nfs/dbraw/zinc/89/24/42/573892442.db2.gz GXUQLOBPERTTRB-UHFFFAOYSA-N 1 2 195.287 2.019 10 10 AECELO CC(C)[C@H]([NH3+])C1SC=CC1=O 238186575 573919473 /nfs/dbraw/zinc/91/94/73/573919473.db2.gz YEWSUOMKAOWTJY-ZETCQYMHSA-N 1 2 171.265 2.110 10 10 AECELO CCCSCc1c[nH+]c[nH]1 238236691 573999708 /nfs/dbraw/zinc/99/97/08/573999708.db2.gz QGRXVZMQPDMIAD-UHFFFAOYSA-N 1 2 156.254 2.053 10 10 AECELO CCCSCc1c[nH]c[nH+]1 238236691 573999709 /nfs/dbraw/zinc/99/97/09/573999709.db2.gz QGRXVZMQPDMIAD-UHFFFAOYSA-N 1 2 156.254 2.053 10 10 AECELO CCC[NH2+]c1cc(O)c(O)cc1CC 238246748 574010199 /nfs/dbraw/zinc/01/01/99/574010199.db2.gz KTBDPKZQOJXPRX-UHFFFAOYSA-N 1 2 195.262 2.482 10 10 AECELO CC(C)[C@@H]([NH3+])c1cc(S)ccc1O 104516570 574021286 /nfs/dbraw/zinc/02/12/86/574021286.db2.gz XAJZLDLUZIFIJZ-SNVBAGLBSA-N 1 2 197.303 2.337 10 10 AECELO CC(C)[C@@H]([NH3+])c1cccc(S)c1O 104515871 574023454 /nfs/dbraw/zinc/02/34/54/574023454.db2.gz DJLWSHKJASLQGF-SECBINFHSA-N 1 2 197.303 2.337 10 10 AECELO [NH3+][C@@H](c1cc(S)ccc1O)C1CC1 104513052 574023054 /nfs/dbraw/zinc/02/30/54/574023054.db2.gz LCZPCHXKQXSAHU-SNVBAGLBSA-N 1 2 195.287 2.091 10 10 AECELO CC[C@@H]([NH3+])c1cccc(S)c1O 104514266 574023148 /nfs/dbraw/zinc/02/31/48/574023148.db2.gz RRVPOROAFXUWBO-SSDOTTSWSA-N 1 2 183.276 2.091 10 10 AECELO C[NH2+][C@H](C)c1cccc(Cl)c1O 104520095 574026163 /nfs/dbraw/zinc/02/61/63/574026163.db2.gz RLMKZGLZBTZJCK-ZCFIWIBFSA-N 1 2 185.654 2.326 10 10 AECELO CC[NH+](CC)Cc1cccc(F)c1O 157701564 1188779500 /nfs/dbraw/zinc/77/95/00/1188779500.db2.gz QLBAYUYVNXIDMX-UHFFFAOYSA-N 1 2 197.253 2.373 10 10 AECELO CC[N@@H+](C)Cc1cccc(Cl)c1O 157753630 697658463 /nfs/dbraw/zinc/65/84/63/697658463.db2.gz ZIPSIESXHKGSBH-UHFFFAOYSA-N 1 2 199.681 2.497 10 10 AECELO CC[N@H+](C)Cc1cccc(Cl)c1O 157753630 697658461 /nfs/dbraw/zinc/65/84/61/697658461.db2.gz ZIPSIESXHKGSBH-UHFFFAOYSA-N 1 2 199.681 2.497 10 10 AECELO CN1CCCc2cc([NH+](C)C)ccc21 82712910 132177584 /nfs/dbraw/zinc/17/75/84/132177584.db2.gz PVOJYQUDEWFPHO-UHFFFAOYSA-N 1 2 190.290 2.135 10 10 AECELO CN(C)c1ccc2c(c1)CCC[N@H+]2C 82712910 132177586 /nfs/dbraw/zinc/17/75/86/132177586.db2.gz PVOJYQUDEWFPHO-UHFFFAOYSA-N 1 2 190.290 2.135 10 10 AECELO CN(C)c1ccc2c(c1)CCC[N@@H+]2C 82712910 132177588 /nfs/dbraw/zinc/17/75/88/132177588.db2.gz PVOJYQUDEWFPHO-UHFFFAOYSA-N 1 2 190.290 2.135 10 10 AECELO C[NH+](C)Cc1cccc(Cl)c1O 39414367 343212199 /nfs/dbraw/zinc/21/21/99/343212199.db2.gz XAVMJIMQMMYGIK-UHFFFAOYSA-N 1 2 185.654 2.107 10 10 AECELO CC1(C)C[C@H]1[NH2+]c1ccc(N)cc1 45117648 166691196 /nfs/dbraw/zinc/69/11/96/166691196.db2.gz ICKVIYMFJXCOKJ-SNVBAGLBSA-N 1 2 176.263 2.479 10 10 AECELO CCC[NH2+]c1ccc(N)cc1 20381477 167007074 /nfs/dbraw/zinc/00/70/74/167007074.db2.gz GGJDRBODPQEEHZ-UHFFFAOYSA-N 1 2 150.225 2.091 10 10 AECELO CCOC[C@@H](C)[NH2+]c1ccc(N)cc1 44690061 167397403 /nfs/dbraw/zinc/39/74/03/167397403.db2.gz VHTCDXOXBAMVNM-SECBINFHSA-N 1 2 194.278 2.106 10 10 AECELO CCOC[C@H](C)[NH2+]c1ccc(N)cc1 44690062 167397523 /nfs/dbraw/zinc/39/75/23/167397523.db2.gz VHTCDXOXBAMVNM-VIFPVBQESA-N 1 2 194.278 2.106 10 10 AECELO C[NH2+]Cc1ccc(C)c(Cl)c1O 82878727 168018206 /nfs/dbraw/zinc/01/82/06/168018206.db2.gz XZLDCUQIWYDIKX-UHFFFAOYSA-N 1 2 185.654 2.073 10 10 AECELO CSCC[NH2+]c1ccc(N)cc1 34334636 168301108 /nfs/dbraw/zinc/30/11/08/168301108.db2.gz FVWCGBRASHOLKU-UHFFFAOYSA-N 1 2 182.292 2.044 10 10 AECELO C[C@@H]([NH3+])c1cccc(Cl)c1O 82867605 168370319 /nfs/dbraw/zinc/37/03/19/168370319.db2.gz DNSUJHRGQVMRRU-RXMQYKEDSA-N 1 2 171.627 2.065 10 10 AECELO Cc1ccc(N[N+](C)=O)cc1 39133600 168797804 /nfs/dbraw/zinc/79/78/04/168797804.db2.gz QECHRDFWQDYTOQ-KTKRTIGZSA-N 1 2 150.181 2.219 10 10 AECELO Cc1oc2c(O)c(C[NH3+])ccc2c1C 82889367 169008505 /nfs/dbraw/zinc/00/85/05/169008505.db2.gz WORIDIUNORKFGX-UHFFFAOYSA-N 1 2 191.230 2.214 10 10 AECELO [NH3+]Cc1c(Cl)ccc(Cl)c1O 82636702 169218608 /nfs/dbraw/zinc/21/86/08/169218608.db2.gz MYQWBGBQHIPTEO-UHFFFAOYSA-N 1 2 192.045 2.158 10 10 AECELO Nc1ccc(CNc2cccc[nH+]2)cc1 19776924 169291851 /nfs/dbraw/zinc/29/18/51/169291851.db2.gz PBTRBPKEISCHAX-UHFFFAOYSA-N 1 2 199.257 2.276 10 10 AECELO Nc1ccc([NH2+]C2CCC2)cc1 52207407 169293040 /nfs/dbraw/zinc/29/30/40/169293040.db2.gz BGRBKKSCJDRVJP-UHFFFAOYSA-N 1 2 162.236 2.233 10 10 AECELO Nc1ccc([N@@H+]2C[C@H]3CC[C@@H]2C3)cc1 49716094 169293266 /nfs/dbraw/zinc/29/32/66/169293266.db2.gz YJFOBEWVVJIYKY-JOYOIKCWSA-N 1 2 188.274 2.258 10 10 AECELO Nc1ccc([N@H+]2C[C@H]3CC[C@@H]2C3)cc1 49716094 169293267 /nfs/dbraw/zinc/29/32/67/169293267.db2.gz YJFOBEWVVJIYKY-JOYOIKCWSA-N 1 2 188.274 2.258 10 10 AECELO Oc1cc(F)cc(F)c1[C@H]1CCC[NH2+]1 72201771 169456885 /nfs/dbraw/zinc/45/68/85/169456885.db2.gz SBAYWTCJOZLBBV-MRVPVSSYSA-N 1 2 199.200 2.095 10 10 AECELO Oc1c(S)cccc1[C@H]1CCC[NH2+]1 72201698 171109120 /nfs/dbraw/zinc/10/91/20/171109120.db2.gz WEPVXUYZKLPBDE-MRVPVSSYSA-N 1 2 195.287 2.105 10 10 AECELO Oc1c(S)cccc1[C@@H]1CCC[NH2+]1 72201697 171109160 /nfs/dbraw/zinc/10/91/60/171109160.db2.gz WEPVXUYZKLPBDE-QMMMGPOBSA-N 1 2 195.287 2.105 10 10 AECELO Oc1c(Cl)cccc1[C@@H]1CCC[NH2+]1 72201746 171109444 /nfs/dbraw/zinc/10/94/44/171109444.db2.gz NAPGDWXDGHTFQF-VIFPVBQESA-N 1 2 197.665 2.470 10 10 AECELO Oc1c(Cl)cccc1[C@H]1CCC[NH2+]1 72201747 171109529 /nfs/dbraw/zinc/10/95/29/171109529.db2.gz NAPGDWXDGHTFQF-SECBINFHSA-N 1 2 197.665 2.470 10 10 AECELO Oc1c(F)cc(F)cc1[C@@H]1CCC[NH2+]1 72201766 171109820 /nfs/dbraw/zinc/10/98/20/171109820.db2.gz SNEAANLAVMABMK-VIFPVBQESA-N 1 2 199.200 2.095 10 10 AECELO Oc1c(F)cc(F)cc1[C@H]1CCC[NH2+]1 72201767 171110050 /nfs/dbraw/zinc/11/00/50/171110050.db2.gz SNEAANLAVMABMK-SECBINFHSA-N 1 2 199.200 2.095 10 10 AECELO Oc1c(F)ccc(F)c1[C@H]1CCC[NH2+]1 72201773 171110129 /nfs/dbraw/zinc/11/01/29/171110129.db2.gz SRHBVRVUFAIEFX-MRVPVSSYSA-N 1 2 199.200 2.095 10 10 AECELO Oc1c([C@@H]2CCC[NH2+]2)ccc(F)c1F 72201774 171110233 /nfs/dbraw/zinc/11/02/33/171110233.db2.gz LMBVLYHQOAZHNF-QMMMGPOBSA-N 1 2 199.200 2.095 10 10 AECELO Oc1c([C@H]2CCC[NH2+]2)ccc(F)c1F 72201775 171110313 /nfs/dbraw/zinc/11/03/13/171110313.db2.gz LMBVLYHQOAZHNF-MRVPVSSYSA-N 1 2 199.200 2.095 10 10 AECELO Oc1c(F)ccc(F)c1[C@@H]1CCC[NH2+]1 72201772 171110516 /nfs/dbraw/zinc/11/05/16/171110516.db2.gz SRHBVRVUFAIEFX-QMMMGPOBSA-N 1 2 199.200 2.095 10 10 AECELO CC1CC([NH2+]c2ccc(N)cc2)C1 159100870 344138729 /nfs/dbraw/zinc/13/87/29/344138729.db2.gz PMZYTGJAVVVFTB-UHFFFAOYSA-N 1 2 176.263 2.479 10 10 AECELO C[C@@H]1CC[C@H]1[NH2+]c1ccc(N)cc1 306265645 345155438 /nfs/dbraw/zinc/15/54/38/345155438.db2.gz GJQUKAWJHNLKBP-LDYMZIIASA-N 1 2 176.263 2.479 10 10 AECELO CN(C)c1ccc(-c2[nH]cc[nH+]2)cc1 41203962 343231940 /nfs/dbraw/zinc/23/19/40/343231940.db2.gz HLOPNZKCICJGDT-UHFFFAOYSA-N 1 2 187.246 2.143 10 10 AECELO C[C@H]1C[C@H]1[NH2+]c1ccc(N)cc1 52273550 343303397 /nfs/dbraw/zinc/30/33/97/343303397.db2.gz XDWDQBHFLBHLEQ-OIBJUYFYSA-N 1 2 162.236 2.089 10 10 AECELO C[C@H]1C[C@@H]1[NH2+]c1ccc(N)cc1 52273546 343303414 /nfs/dbraw/zinc/30/34/14/343303414.db2.gz XDWDQBHFLBHLEQ-XVKPBYJWSA-N 1 2 162.236 2.089 10 10 AECELO [NH3+]c1ccc(N2CC3(CCC3)C2)cc1 86678139 343653590 /nfs/dbraw/zinc/65/35/90/343653590.db2.gz XGSOBMCZCKLKIQ-UHFFFAOYSA-N 1 2 188.274 2.259 10 10 AECELO [NH3+]c1ccc(N2CC=CCC2)cc1 140605670 344000960 /nfs/dbraw/zinc/00/09/60/344000960.db2.gz DEMKEZBXLLHPHX-UHFFFAOYSA-N 1 2 174.247 2.035 10 10 AECELO CC[NH2+]Cc1cccc(Cl)c1O 156230200 344082731 /nfs/dbraw/zinc/08/27/31/344082731.db2.gz XHMDRXLBYWBLQS-UHFFFAOYSA-N 1 2 185.654 2.155 10 10 AECELO CC(C)[N@H+](C)Cc1cccc(F)c1O 159212851 344139977 /nfs/dbraw/zinc/13/99/77/344139977.db2.gz HFPDKJUYNLBXAV-UHFFFAOYSA-N 1 2 197.253 2.372 10 10 AECELO CC(C)[N@@H+](C)Cc1cccc(F)c1O 159212851 344139980 /nfs/dbraw/zinc/13/99/80/344139980.db2.gz HFPDKJUYNLBXAV-UHFFFAOYSA-N 1 2 197.253 2.372 10 10 AECELO CC1([NH2+]c2ccc(N)cc2)CC1 224531524 344470183 /nfs/dbraw/zinc/47/01/83/344470183.db2.gz NFDMAUQJKMVHGJ-UHFFFAOYSA-N 1 2 162.236 2.233 10 10 AECELO Nc1ccc([NH+]2CCC(F)CC2)cc1 224829580 344473726 /nfs/dbraw/zinc/47/37/26/344473726.db2.gz FYQVPINPQYDOLH-UHFFFAOYSA-N 1 2 194.253 2.207 10 10 AECELO CC[C@@H]1C[C@@H]1[NH2+]c1ccc(N)cc1 233918830 344706660 /nfs/dbraw/zinc/70/66/60/344706660.db2.gz UYHXRIMXGQVTBO-KCJUWKMLSA-N 1 2 176.263 2.479 10 10 AECELO CC[C@@H]1C[C@H]1[NH2+]c1ccc(N)cc1 233914896 344706894 /nfs/dbraw/zinc/70/68/94/344706894.db2.gz UYHXRIMXGQVTBO-LDYMZIIASA-N 1 2 176.263 2.479 10 10 AECELO CC[C@H]1C[C@H]1[NH2+]c1ccc(N)cc1 234132638 344713023 /nfs/dbraw/zinc/71/30/23/344713023.db2.gz UYHXRIMXGQVTBO-GZMMTYOYSA-N 1 2 176.263 2.479 10 10 AECELO CC[C@H]1C[C@@H]1[NH2+]c1ccc(N)cc1 234141102 344713733 /nfs/dbraw/zinc/71/37/33/344713733.db2.gz UYHXRIMXGQVTBO-KWQFWETISA-N 1 2 176.263 2.479 10 10 AECELO [NH3+][C@@H](CF)c1cccc(Cl)c1O 238574874 344813771 /nfs/dbraw/zinc/81/37/71/344813771.db2.gz VMOYTNZAOQURLO-ZETCQYMHSA-N 1 2 189.617 2.015 10 10 AECELO [NH3+][C@H](CF)c1cccc(Cl)c1O 238685378 344818939 /nfs/dbraw/zinc/81/89/39/344818939.db2.gz VMOYTNZAOQURLO-SSDOTTSWSA-N 1 2 189.617 2.015 10 10 AECELO C[C@H]1CC[C@@H]1[NH2+]c1ccc(N)cc1 306265644 345155452 /nfs/dbraw/zinc/15/54/52/345155452.db2.gz GJQUKAWJHNLKBP-KWQFWETISA-N 1 2 176.263 2.479 10 10 AECELO C[C@H]1CC[C@H]1[NH2+]c1ccc(N)cc1 306265642 345155494 /nfs/dbraw/zinc/15/54/94/345155494.db2.gz GJQUKAWJHNLKBP-GZMMTYOYSA-N 1 2 176.263 2.479 10 10 AECELO C[C@@H]1CC[C@@H]1[NH2+]c1ccc(N)cc1 306265643 345155547 /nfs/dbraw/zinc/15/55/47/345155547.db2.gz GJQUKAWJHNLKBP-KCJUWKMLSA-N 1 2 176.263 2.479 10 10 AECELO C/C=C/C[NH2+]c1ccc(N)cc1 306929070 345704051 /nfs/dbraw/zinc/70/40/51/345704051.db2.gz AWGMLJAURXACPQ-NSCUHMNNSA-N 1 2 162.236 2.257 10 10 AECELO Oc1c(Cl)cccc1C[NH+]1CCC1 307175289 345866284 /nfs/dbraw/zinc/86/62/84/345866284.db2.gz FRAJWNAPEGZETM-UHFFFAOYSA-N 1 2 197.665 2.251 10 10 AECELO Nc1ccc([N@@H+]2CC[C@@H](CF)C2)cc1 409433322 346695610 /nfs/dbraw/zinc/69/56/10/346695610.db2.gz XVHPCRKMKCMNML-VIFPVBQESA-N 1 2 194.253 2.065 10 10 AECELO Nc1ccc([N@H+]2CC[C@@H](CF)C2)cc1 409433322 346695612 /nfs/dbraw/zinc/69/56/12/346695612.db2.gz XVHPCRKMKCMNML-VIFPVBQESA-N 1 2 194.253 2.065 10 10 AECELO Nc1ccc([N@@H+]2CC[C@H](CF)C2)cc1 409433321 346695928 /nfs/dbraw/zinc/69/59/28/346695928.db2.gz XVHPCRKMKCMNML-SECBINFHSA-N 1 2 194.253 2.065 10 10 AECELO Nc1ccc([N@H+]2CC[C@H](CF)C2)cc1 409433321 346695930 /nfs/dbraw/zinc/69/59/30/346695930.db2.gz XVHPCRKMKCMNML-SECBINFHSA-N 1 2 194.253 2.065 10 10 AECELO C[C@@H]1C[C@@H]1[NH2+]c1ccc(N)cc1 52273545 351565711 /nfs/dbraw/zinc/56/57/11/351565711.db2.gz XDWDQBHFLBHLEQ-XCBNKYQSSA-N 1 2 162.236 2.089 10 10 AECELO C[C@@H]1C[C@H]1[NH2+]c1ccc(N)cc1 52273548 351566117 /nfs/dbraw/zinc/56/61/17/351566117.db2.gz XDWDQBHFLBHLEQ-GMSGAONNSA-N 1 2 162.236 2.089 10 10 AECELO Oc1cc(F)cc(F)c1[C@@H]1CCC[NH2+]1 72201770 351616057 /nfs/dbraw/zinc/61/60/57/351616057.db2.gz SBAYWTCJOZLBBV-QMMMGPOBSA-N 1 2 199.200 2.095 10 10 AECELO CC1(C)CCN1c1ccc([NH3+])cc1 575469820 352280499 /nfs/dbraw/zinc/28/04/99/352280499.db2.gz LQIVNBMTHBYXQH-UHFFFAOYSA-N 1 2 176.263 2.258 10 10 AECELO Nc1ccc([NH2+]CC2CSC2)cc1 575486446 352336862 /nfs/dbraw/zinc/33/68/62/352336862.db2.gz GYKPJYKFSNZFGB-UHFFFAOYSA-N 1 2 194.303 2.044 10 10 AECELO Nc1ccc([NH2+][C@H]2C=CCC2)cc1 575502787 352418949 /nfs/dbraw/zinc/41/89/49/352418949.db2.gz XMZOLOKNSFLRMH-JTQLQIEISA-N 1 2 174.247 2.399 10 10 AECELO Nc1ccc([NH2+][C@@H]2C=CCC2)cc1 575502790 352418955 /nfs/dbraw/zinc/41/89/55/352418955.db2.gz XMZOLOKNSFLRMH-SNVBAGLBSA-N 1 2 174.247 2.399 10 10 AECELO C[C@@H]1C[C@@]1(C)[NH2+]c1ccc(N)cc1 575570897 352728214 /nfs/dbraw/zinc/72/82/14/352728214.db2.gz MVAAFFZQSYJRNZ-LDYMZIIASA-N 1 2 176.263 2.479 10 10 AECELO C[C@H]1C[C@@]1(C)[NH2+]c1ccc(N)cc1 575570879 352728259 /nfs/dbraw/zinc/72/82/59/352728259.db2.gz MVAAFFZQSYJRNZ-GZMMTYOYSA-N 1 2 176.263 2.479 10 10 AECELO C[C@@H]1C[C@]1(C)[NH2+]c1ccc(N)cc1 575570883 352728311 /nfs/dbraw/zinc/72/83/11/352728311.db2.gz MVAAFFZQSYJRNZ-KCJUWKMLSA-N 1 2 176.263 2.479 10 10 AECELO C[C@H]1C[C@]1(C)[NH2+]c1ccc(N)cc1 575570895 352728412 /nfs/dbraw/zinc/72/84/12/352728412.db2.gz MVAAFFZQSYJRNZ-KWQFWETISA-N 1 2 176.263 2.479 10 10 AECELO C[C@H](CF)Nc1ccc([NH3+])cc1 575580426 352777102 /nfs/dbraw/zinc/77/71/02/352777102.db2.gz SXJDOVXHZYDPQP-SSDOTTSWSA-N 1 2 168.215 2.039 10 10 AECELO C[C@@H](CF)Nc1ccc([NH3+])cc1 575580427 352777355 /nfs/dbraw/zinc/77/73/55/352777355.db2.gz SXJDOVXHZYDPQP-ZETCQYMHSA-N 1 2 168.215 2.039 10 10 AECELO C[C@H]1CN(c2ccc([NH3+])cc2)[C@H]1C 575583567 352793543 /nfs/dbraw/zinc/79/35/43/352793543.db2.gz ODGLSJQPIZAHPB-IUCAKERBSA-N 1 2 176.263 2.113 10 10 AECELO C[C@H]1CN(c2ccc([NH3+])cc2)[C@@H]1C 575583566 352793564 /nfs/dbraw/zinc/79/35/64/352793564.db2.gz ODGLSJQPIZAHPB-DTWKUNHWSA-N 1 2 176.263 2.113 10 10 AECELO C[C@H]1[C@H](C)CN1c1ccc([NH3+])cc1 575583565 352793572 /nfs/dbraw/zinc/79/35/72/352793572.db2.gz ODGLSJQPIZAHPB-BDAKNGLRSA-N 1 2 176.263 2.113 10 10 AECELO C[C@@H]1CN(c2ccc([NH3+])cc2)[C@@H]1C 575583568 352793864 /nfs/dbraw/zinc/79/38/64/352793864.db2.gz ODGLSJQPIZAHPB-RKDXNWHRSA-N 1 2 176.263 2.113 10 10 AECELO CC(C)[C@H]([NH3+])c1cccc(S)c1O 211749775 573420895 /nfs/dbraw/zinc/42/08/95/573420895.db2.gz DJLWSHKJASLQGF-VIFPVBQESA-N 1 2 197.303 2.337 10 10 AECELO CC[C@@H](C[NH2+]c1ccc(N)cc1)OC 308591339 573457225 /nfs/dbraw/zinc/45/72/25/573457225.db2.gz VQQWBYWUKJWOMJ-NSHDSACASA-N 1 2 194.278 2.106 10 10 AECELO CC[C@@H](CNc1ccc([NH3+])cc1)OC 308591339 573457237 /nfs/dbraw/zinc/45/72/37/573457237.db2.gz VQQWBYWUKJWOMJ-NSHDSACASA-N 1 2 194.278 2.106 10 10 AECELO [NH3+]C1(c2cccc(Cl)c2O)CCC1 75068284 573470874 /nfs/dbraw/zinc/47/08/74/573470874.db2.gz ZRIWVEIOXQZHTH-UHFFFAOYSA-N 1 2 197.665 2.384 10 10 AECELO CC(C)C1CN(c2ccc([NH3+])cc2)C1 86678137 573560311 /nfs/dbraw/zinc/56/03/11/573560311.db2.gz RBGYPYMMSFZGEP-UHFFFAOYSA-N 1 2 190.290 2.361 10 10 AECELO CC1CN(c2ccc3c(c2)CC[NH2+]3)C1 86678382 573560452 /nfs/dbraw/zinc/56/04/52/573560452.db2.gz FRLCPJMMRWHVQT-UHFFFAOYSA-N 1 2 188.274 2.111 10 10 AECELO C[C@@H]1CCc2cc([NH+](C)C)ccc2N1 83824111 573668778 /nfs/dbraw/zinc/66/87/78/573668778.db2.gz AJYONYXBYAJIMT-SECBINFHSA-N 1 2 190.290 2.499 10 10 AECELO C[C@@H]1CCc2cc(N(C)C)ccc2[NH2+]1 83824111 573668785 /nfs/dbraw/zinc/66/87/85/573668785.db2.gz AJYONYXBYAJIMT-SECBINFHSA-N 1 2 190.290 2.499 10 10 AECELO CC[N@H+](C)c1ccc2c(c1)CCCO2 259017440 573934605 /nfs/dbraw/zinc/93/46/05/573934605.db2.gz GTGUNAATJAUJFE-UHFFFAOYSA-N 1 2 191.274 2.468 10 10 AECELO CC[N@@H+](C)c1ccc2c(c1)CCCO2 259017440 573934609 /nfs/dbraw/zinc/93/46/09/573934609.db2.gz GTGUNAATJAUJFE-UHFFFAOYSA-N 1 2 191.274 2.468 10 10 AECELO CCC[C@@H]([NH3+])c1cccc(S)c1O 104509298 574018785 /nfs/dbraw/zinc/01/87/85/574018785.db2.gz CSTJPSUCZJJWCO-MRVPVSSYSA-N 1 2 197.303 2.481 10 10 AECELO [NH3+][C@@H](c1ccc(S)cc1O)C1CC1 104513046 574023765 /nfs/dbraw/zinc/02/37/65/574023765.db2.gz YSQYJQBJEUXYAT-SNVBAGLBSA-N 1 2 195.287 2.091 10 10 AECELO [NH3+][C@@H](c1cccc(S)c1O)C1CC1 104511681 574023992 /nfs/dbraw/zinc/02/39/92/574023992.db2.gz ZEGZFFXZDUOWBJ-SECBINFHSA-N 1 2 195.287 2.091 10 10 AECELO CC[NH+](CC)c1ccc2c(c1)CCO2 915261213 630778659 /nfs/dbraw/zinc/77/86/59/630778659.db2.gz BSHRSUKFBRCWNP-UHFFFAOYSA-N 1 2 191.274 2.468 10 10 AECELO CCC[N@H+](C)Cc1cccc(F)c1O 159213171 631154677 /nfs/dbraw/zinc/15/46/77/631154677.db2.gz SKTNFVICKTZIKA-UHFFFAOYSA-N 1 2 197.253 2.373 10 10 AECELO CCC[N@@H+](C)Cc1cccc(F)c1O 159213171 631154678 /nfs/dbraw/zinc/15/46/78/631154678.db2.gz SKTNFVICKTZIKA-UHFFFAOYSA-N 1 2 197.253 2.373 10 10 AECELO