smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C=C[C@@H](C)[NH2+]C1CCC([NH3+])CC1 229326831 534507823 /nfs/dbraw/zinc/50/78/23/534507823.db2.gz JLJIMHTXWWJCEL-XNWIYYODSA-N 2 0 168.284 1.420 20 30 ADEDRP C=C[C@H](C)[NH2+][C@@H]1C[C@H](C)N(C2CC2)C1 157277957 538017869 /nfs/dbraw/zinc/01/78/69/538017869.db2.gz SYSCEVHURYRAOP-GARJFASQSA-N 2 0 194.322 1.776 20 30 ADEDRP C=C[C@H](C)[NH2+][C@@H]1C[C@@H](C)N(C2CC2)C1 157277796 538019609 /nfs/dbraw/zinc/01/96/09/538019609.db2.gz SYSCEVHURYRAOP-HBNTYKKESA-N 2 0 194.322 1.776 20 30 ADEDRP C=C[C@H](C)[NH2+][C@H]1C[C@@H](C)N(C2CC2)C1 157277479 538019781 /nfs/dbraw/zinc/01/97/81/538019781.db2.gz SYSCEVHURYRAOP-AXFHLTTASA-N 2 0 194.322 1.776 20 30 ADEDRP C=C[C@H](C)[NH2+][C@H]1C[C@H](C)N(C2CC2)C1 157277638 538020361 /nfs/dbraw/zinc/02/03/61/538020361.db2.gz SYSCEVHURYRAOP-DCAQKATOSA-N 2 0 194.322 1.776 20 30 ADEDRP C=C[C@@H](C)[NH2+][C@H](C)C1CC[NH+](C)CC1 157299846 538023675 /nfs/dbraw/zinc/02/36/75/538023675.db2.gz WDTTWBRNVSQMPK-GHMZBOCLSA-N 2 0 196.338 1.881 20 30 ADEDRP C=C[C@H](C)[NH2+][C@@H](C)C1CC[NH+](C)CC1 157299399 538023831 /nfs/dbraw/zinc/02/38/31/538023831.db2.gz WDTTWBRNVSQMPK-QWRGUYRKSA-N 2 0 196.338 1.881 20 30 ADEDRP C=C[C@H](C)[NH2+][C@H](C)C1CC[NH+](C)CC1 157299703 538024487 /nfs/dbraw/zinc/02/44/87/538024487.db2.gz WDTTWBRNVSQMPK-WDEREUQCSA-N 2 0 196.338 1.881 20 30 ADEDRP C=C[C@@H](C)[NH2+][C@@H](C)C1CC[NH+](C)CC1 157299553 538024947 /nfs/dbraw/zinc/02/49/47/538024947.db2.gz WDTTWBRNVSQMPK-MNOVXSKESA-N 2 0 196.338 1.881 20 30 ADEDRP C=C[C@H](C)[NH2+][C@@H]1CC[N@@H+]2CCC[C@H]2C1 252703110 538272220 /nfs/dbraw/zinc/27/22/20/538272220.db2.gz GOMLZFSOMSZNIE-TUAOUCFPSA-N 2 0 194.322 1.777 20 30 ADEDRP C=C[C@H](C)[NH2+][C@H]1CC[N@@H+]2CCC[C@H]2C1 252703109 538272947 /nfs/dbraw/zinc/27/29/47/538272947.db2.gz GOMLZFSOMSZNIE-SRVKXCTJSA-N 2 0 194.322 1.777 20 30 ADEDRP C=CCN(C)CCC[N@H+](C)CC=C 388712621 538436792 /nfs/dbraw/zinc/43/67/92/538436792.db2.gz PYGCPYGESPEHSG-UHFFFAOYSA-N 2 0 182.311 1.612 20 30 ADEDRP C=CCCC[NH2+][C@H]1C[C@H]([NH3+])C12CCC2 405387976 757198850 /nfs/dbraw/zinc/19/88/50/757198850.db2.gz FPKRYPJYVUBHAE-QWRGUYRKSA-N 2 0 194.322 1.812 20 30 ADEDRP C=CCCC[NH2+][C@@H]1C[C@@H]([NH3+])C12CCC2 405387971 757200088 /nfs/dbraw/zinc/20/00/88/757200088.db2.gz FPKRYPJYVUBHAE-GHMZBOCLSA-N 2 0 194.322 1.812 20 30 ADEDRP C=CCCC[NH2+][C@H]1C[C@@H]([NH3+])C12CCC2 405387972 757204269 /nfs/dbraw/zinc/20/42/69/757204269.db2.gz FPKRYPJYVUBHAE-MNOVXSKESA-N 2 0 194.322 1.812 20 30 ADEDRP C=CCCC[NH2+][C@@H]1C[C@H]([NH3+])C12CCC2 405387979 757211025 /nfs/dbraw/zinc/21/10/25/757211025.db2.gz FPKRYPJYVUBHAE-WDEREUQCSA-N 2 0 194.322 1.812 20 30 ADEDRP C#CCC[N@@H+](C)C[C@@H]1CCC[NH+](C)C1 685971962 757295386 /nfs/dbraw/zinc/29/53/86/757295386.db2.gz DYWPMMVIWSMKGK-LBPRGKRZSA-N 2 0 194.322 1.283 20 30 ADEDRP C#CCC[N@@H+](C)C[C@H]1CCC[NH+](C)C1 685971961 757297750 /nfs/dbraw/zinc/29/77/50/757297750.db2.gz DYWPMMVIWSMKGK-GFCCVEGCSA-N 2 0 194.322 1.283 20 30 ADEDRP C#CCCC[N@H+]1CC[C@@H](C[NH+](C)C)C1 688553320 757335863 /nfs/dbraw/zinc/33/58/63/757335863.db2.gz YDHGGZVTLIVSQS-LBPRGKRZSA-N 2 0 194.322 1.283 20 30 ADEDRP C#CCCC[N@H+]1CC[C@H](C[NH+](C)C)C1 688553319 757339100 /nfs/dbraw/zinc/33/91/00/757339100.db2.gz YDHGGZVTLIVSQS-GFCCVEGCSA-N 2 0 194.322 1.283 20 30 ADEDRP C=CCCC[N@H+]1CC[C@@H](CC[NH3+])C1 688964104 757341650 /nfs/dbraw/zinc/34/16/50/757341650.db2.gz KTZACVBKUZRZJV-LLVKDONJSA-N 2 0 182.311 1.623 20 30 ADEDRP C=CCCC[N@H+]1CC[C@H](CC[NH3+])C1 688964105 757343745 /nfs/dbraw/zinc/34/37/45/757343745.db2.gz KTZACVBKUZRZJV-NSHDSACASA-N 2 0 182.311 1.623 20 30 ADEDRP C=CC[N@@H+](C)C[C@]1(C)CCC[NH2+]C1 131475264 573881107 /nfs/dbraw/zinc/88/11/07/573881107.db2.gz BTMWIYOEOKRXDF-LLVKDONJSA-N 2 0 182.311 1.494 20 30 ADEDRP C=CC[N@@H+](CCC[NH3+])C(C)C 131633660 573900231 /nfs/dbraw/zinc/90/02/31/573900231.db2.gz QRJPXQCHEGPMNU-UHFFFAOYSA-N 2 0 156.273 1.232 20 30 ADEDRP C=CC[C@H](C)[N@H+](C)CC1CC[NH2+]CC1 715054759 573904693 /nfs/dbraw/zinc/90/46/93/573904693.db2.gz RTJRCHKRHXIVBA-NSHDSACASA-N 2 0 196.338 1.882 20 30 ADEDRP C=CCCCC[N@@H+]1C[C@@H]([NH3+])[C@H](C)C1 1206053087 762049054 /nfs/dbraw/zinc/04/90/54/762049054.db2.gz JDNWRFMHAPCQIJ-GHMZBOCLSA-N 2 0 182.311 1.622 20 30 ADEDRP C#CC[N@H+](CC1CC1)CC(C)(C)C[NH3+] 130241963 1169182451 /nfs/dbraw/zinc/18/24/51/1169182451.db2.gz WRAGIQRCPZSJNP-UHFFFAOYSA-N 2 0 194.322 1.317 20 30 ADEDRP C=CCC[C@H](C)[NH2+]CCCC[NH3+] 131969977 1169185842 /nfs/dbraw/zinc/18/58/42/1169185842.db2.gz UIPZCJXHLSVOCC-JTQLQIEISA-N 2 0 170.300 1.670 20 30 ADEDRP C=CCC[C@@H](C)[NH2+]CCCC[NH3+] 131970172 1169186167 /nfs/dbraw/zinc/18/61/67/1169186167.db2.gz UIPZCJXHLSVOCC-SNVBAGLBSA-N 2 0 170.300 1.670 20 30 ADEDRP C#CCCC[NH2+]C1CC[NH+](CC)CC1 224309945 673966556 /nfs/dbraw/zinc/96/65/56/673966556.db2.gz RCSZPYWFOCSMOK-UHFFFAOYSA-N 2 0 194.322 1.474 20 30 ADEDRP C=C(Cl)C[NH2+][C@H]1CCC[C@H]1C[NH3+] 167724544 673968069 /nfs/dbraw/zinc/96/80/69/673968069.db2.gz YWVWCSJICGBAOQ-IUCAKERBSA-N 2 0 188.702 1.456 20 30 ADEDRP C=C(Cl)C[NH2+][C@H]1CCC[C@@H]1C[NH3+] 167724338 673968137 /nfs/dbraw/zinc/96/81/37/673968137.db2.gz YWVWCSJICGBAOQ-BDAKNGLRSA-N 2 0 188.702 1.456 20 30 ADEDRP C=C(Cl)C[NH2+][C@@H]1CCC[C@@H]1C[NH3+] 167724233 673968172 /nfs/dbraw/zinc/96/81/72/673968172.db2.gz YWVWCSJICGBAOQ-RKDXNWHRSA-N 2 0 188.702 1.456 20 30 ADEDRP C=C(Cl)C[NH2+][C@@H]1CCC[C@H]1C[NH3+] 167724443 673968666 /nfs/dbraw/zinc/96/86/66/673968666.db2.gz YWVWCSJICGBAOQ-DTWKUNHWSA-N 2 0 188.702 1.456 20 30 ADEDRP C=C[C@@H](C)[NH2+]CC1CC[NH+](C)CC1 229325732 673971659 /nfs/dbraw/zinc/97/16/59/673971659.db2.gz XHJXUPNHLUWGLW-SNVBAGLBSA-N 2 0 182.311 1.492 20 30 ADEDRP C=C[C@@H](C)[NH2+]C1C[C@@H]2CC[C@H](C1)[N@@H+]2C 229319780 673971683 /nfs/dbraw/zinc/97/16/83/673971683.db2.gz NENCSTSJJSNVAT-WAAKLRNESA-N 2 0 194.322 1.776 20 30 ADEDRP C=C[C@H](C)[NH2+]CC1CC[NH+](C)CC1 229325743 673971783 /nfs/dbraw/zinc/97/17/83/673971783.db2.gz XHJXUPNHLUWGLW-JTQLQIEISA-N 2 0 182.311 1.492 20 30 ADEDRP C#C[C@@H](CC)[NH2+]CC1CC[NH+](C)CC1 229523015 673973463 /nfs/dbraw/zinc/97/34/63/673973463.db2.gz TXLYCJDMKKRMAI-LBPRGKRZSA-N 2 0 194.322 1.330 20 30 ADEDRP C#CC[NH+]1CCC(CC[NH+](C)C)CC1 700759637 673978287 /nfs/dbraw/zinc/97/82/87/673978287.db2.gz XZSZVMBZRJJNRH-UHFFFAOYSA-N 2 0 194.322 1.283 20 30 ADEDRP C#CCN(C)CCC[NH2+]C[C@@H]1C[C@H]1C 705211197 673986014 /nfs/dbraw/zinc/98/60/14/673986014.db2.gz ILKBZAHDGAFKMQ-NEPJUHHUSA-N 2 0 194.322 1.187 20 30 ADEDRP C#CCN(C)CCC[NH2+]C[C@H]1C[C@H]1C 705211200 673986112 /nfs/dbraw/zinc/98/61/12/673986112.db2.gz ILKBZAHDGAFKMQ-VXGBXAGGSA-N 2 0 194.322 1.187 20 30 ADEDRP C#CCN(C)CCC[NH2+]C[C@@H]1C[C@@H]1C 705211199 673986350 /nfs/dbraw/zinc/98/63/50/673986350.db2.gz ILKBZAHDGAFKMQ-RYUDHWBXSA-N 2 0 194.322 1.187 20 30 ADEDRP C#CCN(C)CCC[NH2+]C[C@H]1C[C@@H]1C 705211198 673986402 /nfs/dbraw/zinc/98/64/02/673986402.db2.gz ILKBZAHDGAFKMQ-NWDGAFQWSA-N 2 0 194.322 1.187 20 30 ADEDRP C=C(Cl)C[N@H+]1CC[C@@H](CC[NH3+])C1 710536923 673993905 /nfs/dbraw/zinc/99/39/05/673993905.db2.gz AZPKYXPCRJSGIE-SECBINFHSA-N 2 0 188.702 1.410 20 30 ADEDRP C=C(Cl)C[N@H+]1CC[C@H](CC[NH3+])C1 710536927 673993989 /nfs/dbraw/zinc/99/39/89/673993989.db2.gz AZPKYXPCRJSGIE-VIFPVBQESA-N 2 0 188.702 1.410 20 30 ADEDRP C=CCC[N@@H+]1CC[NH2+]CCC12CCC2 713147544 674013418 /nfs/dbraw/zinc/01/34/18/674013418.db2.gz FRTGUFIISXZPKM-UHFFFAOYSA-N 2 0 194.322 1.781 20 30 ADEDRP C=CC[C@H](C)[N@@H+](C)CCC[NH2+]C 714995587 674018482 /nfs/dbraw/zinc/01/84/82/674018482.db2.gz ICDSPHQGLVYFFL-JTQLQIEISA-N 2 0 170.300 1.492 20 30 ADEDRP C=CC[C@@H](C)[N@@H+](C)CCC[NH2+]C 714995588 674018813 /nfs/dbraw/zinc/01/88/13/674018813.db2.gz ICDSPHQGLVYFFL-SNVBAGLBSA-N 2 0 170.300 1.492 20 30 ADEDRP C#CCCC[NH2+][C@@H]1CC[N@H+](C)[C@H](C)C1 160873158 1169262394 /nfs/dbraw/zinc/26/23/94/1169262394.db2.gz ZMXQOTADFHNGEC-VXGBXAGGSA-N 2 0 194.322 1.472 20 30 ADEDRP C#CCCC[NH2+][C@H]1CC[N@H+](C)[C@@H](C)C1 160873512 1169262417 /nfs/dbraw/zinc/26/24/17/1169262417.db2.gz ZMXQOTADFHNGEC-RYUDHWBXSA-N 2 0 194.322 1.472 20 30 ADEDRP C#CCCC[NH2+][C@@H]1CC[N@H+](C)[C@@H](C)C1 160873276 1169262489 /nfs/dbraw/zinc/26/24/89/1169262489.db2.gz ZMXQOTADFHNGEC-NWDGAFQWSA-N 2 0 194.322 1.472 20 30 ADEDRP C#CCCC[NH2+][C@H]1CC[N@H+](C)[C@H](C)C1 160873355 1169262540 /nfs/dbraw/zinc/26/25/40/1169262540.db2.gz ZMXQOTADFHNGEC-NEPJUHHUSA-N 2 0 194.322 1.472 20 30 ADEDRP C=CCC[N@H+]1C[C@@H](C)[C@H](CC[NH3+])C1 723881588 674079240 /nfs/dbraw/zinc/07/92/40/674079240.db2.gz ATQZQVRJWKYQKQ-GHMZBOCLSA-N 2 0 182.311 1.479 20 30 ADEDRP C=CCCC[NH2+]C[C@@H]1CCC[NH2+]C1 379361355 1169575474 /nfs/dbraw/zinc/57/54/74/1169575474.db2.gz CDZHEQAUUGFOKB-NSHDSACASA-N 2 0 182.311 1.542 20 30 ADEDRP CC#CC[N@@H+]1CCC[C@H](C)[C@H]1CC[NH3+] 404412498 1169682817 /nfs/dbraw/zinc/68/28/17/1169682817.db2.gz YWCKRJAIARFZIT-NWDGAFQWSA-N 2 0 194.322 1.459 20 30 ADEDRP CC#CC[N@@H+]1CCC[C@H](C)[C@@H]1CC[NH3+] 404412499 1169682949 /nfs/dbraw/zinc/68/29/49/1169682949.db2.gz YWCKRJAIARFZIT-RYUDHWBXSA-N 2 0 194.322 1.459 20 30 ADEDRP CC#CC[N@@H+]1CCC[C@@H](C)[C@H]1CC[NH3+] 404412500 1169683207 /nfs/dbraw/zinc/68/32/07/1169683207.db2.gz YWCKRJAIARFZIT-VXGBXAGGSA-N 2 0 194.322 1.459 20 30 ADEDRP CC#CC[N@@H+]1CCC[C@@H](C)[C@@H]1CC[NH3+] 404412497 1169683813 /nfs/dbraw/zinc/68/38/13/1169683813.db2.gz YWCKRJAIARFZIT-NEPJUHHUSA-N 2 0 194.322 1.459 20 30 ADEDRP C=CC[C@@H](C)[C@H](C)[NH2+]CCCC[NH3+] 1261424411 1170115049 /nfs/dbraw/zinc/11/50/49/1170115049.db2.gz UDZHETHYQHOGQW-MNOVXSKESA-N 2 0 184.327 1.916 20 30 ADEDRP C=CC[C@@H](C)[C@@H](C)[NH2+]CCCC[NH3+] 1261424410 1170115912 /nfs/dbraw/zinc/11/59/12/1170115912.db2.gz UDZHETHYQHOGQW-GHMZBOCLSA-N 2 0 184.327 1.916 20 30 ADEDRP C=CC[C@H](C)[C@H](C)[NH2+]CCCC[NH3+] 1261424412 1170115991 /nfs/dbraw/zinc/11/59/91/1170115991.db2.gz UDZHETHYQHOGQW-QWRGUYRKSA-N 2 0 184.327 1.916 20 30 ADEDRP C=CC[C@H](C)[C@@H](C)[NH2+]CCCC[NH3+] 1261424413 1170115995 /nfs/dbraw/zinc/11/59/95/1170115995.db2.gz UDZHETHYQHOGQW-WDEREUQCSA-N 2 0 184.327 1.916 20 30 ADEDRP C=CCC[C@H](C)[NH2+]C[C@@H](C)C[NH2+]C 1331819765 1170295131 /nfs/dbraw/zinc/29/51/31/1170295131.db2.gz FLLKJNJEUPEIDF-QWRGUYRKSA-N 2 0 184.327 1.786 20 30 ADEDRP C=CCC[C@@H](C)[NH2+]C[C@@H](C)C[NH2+]C 1331819766 1170295568 /nfs/dbraw/zinc/29/55/68/1170295568.db2.gz FLLKJNJEUPEIDF-WDEREUQCSA-N 2 0 184.327 1.786 20 30 ADEDRP C=CCC[C@@H](C)[NH2+]C[C@H](C)C[NH2+]C 1331819762 1170296357 /nfs/dbraw/zinc/29/63/57/1170296357.db2.gz FLLKJNJEUPEIDF-GHMZBOCLSA-N 2 0 184.327 1.786 20 30 ADEDRP C=CCC[C@H](C)[NH2+]C[C@H](C)C[NH2+]C 1331819764 1170296390 /nfs/dbraw/zinc/29/63/90/1170296390.db2.gz FLLKJNJEUPEIDF-MNOVXSKESA-N 2 0 184.327 1.786 20 30 ADEDRP C#CCCCCCC[NH2+][C@H]1C[C@@H]([NH3+])C1 1574546027 1170681887 /nfs/dbraw/zinc/68/18/87/1170681887.db2.gz XUUZQBDMWRXTBB-TXEJJXNPSA-N 2 0 194.322 1.649 20 30 ADEDRP C#C[C@H](C)[N@H+](C)C[C@H]1CC[C@@H]([NH3+])C1 1574456645 1170682562 /nfs/dbraw/zinc/68/25/62/1170682562.db2.gz BKHUKPTXMXAKKL-GARJFASQSA-N 2 0 180.295 1.067 20 30 ADEDRP C#C[C@@H](C)[N@H+](C)C[C@H]1CC[C@@H]([NH3+])C1 1574456646 1170682591 /nfs/dbraw/zinc/68/25/91/1170682591.db2.gz BKHUKPTXMXAKKL-OUAUKWLOSA-N 2 0 180.295 1.067 20 30 ADEDRP C#CC[C@H]1CC[N@@H+](CC(C)(C)C[NH3+])C1 1574545065 1170683494 /nfs/dbraw/zinc/68/34/94/1170683494.db2.gz MTIRBZRZAJLHTP-NSHDSACASA-N 2 0 194.322 1.317 20 30 ADEDRP C#CCCCCCC[NH2+]C[C@@H]1CC[NH2+]1 1574544265 1170683695 /nfs/dbraw/zinc/68/36/95/1170683695.db2.gz ADJKEEGUZPCIIR-LBPRGKRZSA-N 2 0 194.322 1.522 20 30 ADEDRP C#CC[C@@H]1CC[N@@H+](CC(C)(C)C[NH3+])C1 1574545064 1170683903 /nfs/dbraw/zinc/68/39/03/1170683903.db2.gz MTIRBZRZAJLHTP-LLVKDONJSA-N 2 0 194.322 1.317 20 30 ADEDRP C#CCCCCCC[NH2+]C[C@H]1CC[NH2+]1 1574544262 1170683970 /nfs/dbraw/zinc/68/39/70/1170683970.db2.gz ADJKEEGUZPCIIR-GFCCVEGCSA-N 2 0 194.322 1.522 20 30 ADEDRP C=CC[C@H]1CC[C@@H]([NH2+][C@H]2C[C@@H]([NH3+])C2)C1 1574900297 1170684537 /nfs/dbraw/zinc/68/45/37/1170684537.db2.gz UMQRKZONGTWMBU-NNYUYHANSA-N 2 0 194.322 1.811 20 30 ADEDRP C=CC[C@H](C)[N@@H+]1C2CCC1(C[NH3+])CC2 1574887936 1170684562 /nfs/dbraw/zinc/68/45/62/1170684562.db2.gz DFYOTVWYXBJEEG-UNXYVOJBSA-N 2 0 194.322 1.907 20 30 ADEDRP C[C@@H](C#N)C[N@H+](C)C[C@H]1CC[C@@H]([NH3+])C1 1575045876 1170684814 /nfs/dbraw/zinc/68/48/14/1170684814.db2.gz RPDQLOMUKVGPJT-GARJFASQSA-N 2 0 195.310 1.205 20 30 ADEDRP C=CC[C@H]1CC[C@H]([NH2+][C@H]2C[C@@H]([NH3+])C2)C1 1574900291 1170685645 /nfs/dbraw/zinc/68/56/45/1170685645.db2.gz UMQRKZONGTWMBU-FIQHERPVSA-N 2 0 194.322 1.811 20 30 ADEDRP C=CC[C@@H]1CC[C@H]([NH2+][C@H]2C[C@@H]([NH3+])C2)C1 1574900298 1170685743 /nfs/dbraw/zinc/68/57/43/1170685743.db2.gz UMQRKZONGTWMBU-WYUUTHIRSA-N 2 0 194.322 1.811 20 30 ADEDRP C[C@H](C#N)C[N@H+](C)C[C@H]1CC[C@@H]([NH3+])C1 1575045877 1170685966 /nfs/dbraw/zinc/68/59/66/1170685966.db2.gz RPDQLOMUKVGPJT-OUAUKWLOSA-N 2 0 195.310 1.205 20 30 ADEDRP C=CC[C@@H]1CC[C@@H]([NH2+][C@H]2C[C@@H]([NH3+])C2)C1 1574900295 1170685988 /nfs/dbraw/zinc/68/59/88/1170685988.db2.gz UMQRKZONGTWMBU-KKOKHZNYSA-N 2 0 194.322 1.811 20 30 ADEDRP C=CC[C@@H](C)[N@@H+]1C2CCC1(C[NH3+])CC2 1574887937 1170686100 /nfs/dbraw/zinc/68/61/00/1170686100.db2.gz DFYOTVWYXBJEEG-VOMCLLRMSA-N 2 0 194.322 1.907 20 30 ADEDRP CC(C)(C[NH3+])C[NH2+][C@@H]1CC[C@H](C#N)C1 1575314929 1170687399 /nfs/dbraw/zinc/68/73/99/1170687399.db2.gz DJQAQTMCBVJWPT-VHSXEESVSA-N 2 0 195.310 1.253 20 30 ADEDRP CC(C)(C#N)C[NH2+]C1CC2(C1)C[C@H]2[NH3+] 1575101149 1170688708 /nfs/dbraw/zinc/68/87/08/1170688708.db2.gz UHOBDNRSUCBXTQ-INWMGODYSA-N 2 0 193.294 1.006 20 30 ADEDRP CC(C)(CCC#N)C[NH2+][C@H]1C[C@H]([NH3+])C1 1575299034 1170689025 /nfs/dbraw/zinc/68/90/25/1170689025.db2.gz VQAAMSNDGSEBBI-MGCOHNPYSA-N 2 0 195.310 1.396 20 30 ADEDRP CC(C)(C#N)C[NH2+]C1CC2(C1)C[C@@H]2[NH3+] 1575101154 1170689240 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180.295 1.104 20 30 ADEDRP C=C(C)CC[NH+]1C[C@H]2C[NH2+]C[C@@H]2C1 168018435 572208038 /nfs/dbraw/zinc/20/80/38/572208038.db2.gz LDWLQXFMBMNCEY-GHMZBOCLSA-N 2 0 180.295 1.104 20 30 ADEDRP C=C(CC)C[NH2+]CC1CC[NH+](C)CC1 85058125 572641442 /nfs/dbraw/zinc/64/14/42/572641442.db2.gz MBAVCAIRPVQHEU-UHFFFAOYSA-N 2 0 196.338 1.884 20 30 ADEDRP C#C[C@@H]([NH2+]C1CCN(C)CC1)C(C)C 301016368 572660360 /nfs/dbraw/zinc/66/03/60/572660360.db2.gz ZSAUFWVHLXNWFT-GFCCVEGCSA-N 2 0 194.322 1.328 20 30 ADEDRP C=CC[NH+]1C[C@H]2CC[N@@H+](C)C[C@H]2C1 306973892 572829057 /nfs/dbraw/zinc/82/90/57/572829057.db2.gz XRLHSWPPNMACEE-MNOVXSKESA-N 2 0 180.295 1.056 20 30 ADEDRP C=CCC[N@@H+](C)C1CCC([NH3+])CC1 85869812 572829985 /nfs/dbraw/zinc/82/99/85/572829985.db2.gz MMHDQVUZSPBRIS-UHFFFAOYSA-N 2 0 182.311 1.764 20 30 ADEDRP C=CC[N@H+](C[C@@H]1CCC[NH2+]C1)C(C)C 128672433 573085107 /nfs/dbraw/zinc/08/51/07/573085107.db2.gz YVMYEXAOWXADLV-GFCCVEGCSA-N 2 0 196.338 1.882 20 30 ADEDRP C=CC[N@H+](C[C@H]1CCC[NH2+]C1)C(C)C 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XSMRXLVTTPHKKC-GFCCVEGCSA-N 2 0 194.322 1.660 20 30 ADEDRP C=CC[NH+](CC=C)CC[C@@H]1CC[NH2+]C1 84384405 486860163 /nfs/dbraw/zinc/86/01/63/486860163.db2.gz XSMRXLVTTPHKKC-LBPRGKRZSA-N 2 0 194.322 1.660 20 30 ADEDRP C=CCCC[N@@H+](C)CC1CC[NH2+]CC1 86702866 486883165 /nfs/dbraw/zinc/88/31/65/486883165.db2.gz SQJBVFBUAVWQPG-UHFFFAOYSA-N 2 0 196.338 1.884 20 30 ADEDRP C=CCCC[N@@H+](C)CC(C)(C)C[NH3+] 86638312 486883171 /nfs/dbraw/zinc/88/31/71/486883171.db2.gz HNRKOXCMTKXGSR-UHFFFAOYSA-N 2 0 184.327 1.869 20 30 ADEDRP C=CCC[N@@H+](C)CC(C)(C)C[NH3+] 86638271 486883342 /nfs/dbraw/zinc/88/33/42/486883342.db2.gz MQWGWIJGHCVFAF-UHFFFAOYSA-N 2 0 170.300 1.479 20 30 ADEDRP C=CC[N@H+](CC1CC[NH2+]CC1)C1CC1 86703723 486884426 /nfs/dbraw/zinc/88/44/26/486884426.db2.gz YERNIAMPUYWRJB-UHFFFAOYSA-N 2 0 194.322 1.636 20 30 ADEDRP C=CC[NH+]1CCC(OCCC[NH3+])CC1 86723838 486884584 /nfs/dbraw/zinc/88/45/84/486884584.db2.gz UKATUFRYKWGWDB-UHFFFAOYSA-N 2 0 198.310 1.002 20 30 ADEDRP C=CCCC[N@@H+]1CC[C@H]([NH3+])[C@@H](C)C1 86886933 486889404 /nfs/dbraw/zinc/88/94/04/486889404.db2.gz STJHUOXUMHOGLK-QWRGUYRKSA-N 2 0 182.311 1.622 20 30 ADEDRP C=CCCC[N@@H+]1CC[C@H]([NH3+])[C@H](C)C1 86886929 486889371 /nfs/dbraw/zinc/88/93/71/486889371.db2.gz STJHUOXUMHOGLK-MNOVXSKESA-N 2 0 182.311 1.622 20 30 ADEDRP C=CCC[N@@H+](C)CCC[NH2+]C 87472576 486896066 /nfs/dbraw/zinc/89/60/66/486896066.db2.gz UJWJGUMWUVDSRZ-UHFFFAOYSA-N 2 0 156.273 1.104 20 30 ADEDRP C=CCCC[N@H+]1C[C@@H](C[NH3+])C[C@@H]1C 122348008 486932112 /nfs/dbraw/zinc/93/21/12/486932112.db2.gz LFTMESYIBYGVFH-WDEREUQCSA-N 2 0 182.311 1.622 20 30 ADEDRP C=CCCC[N@H+]1C[C@H](C[NH3+])C[C@H]1C 122348224 486932759 /nfs/dbraw/zinc/93/27/59/486932759.db2.gz LFTMESYIBYGVFH-MNOVXSKESA-N 2 0 182.311 1.622 20 30 ADEDRP C=CCCC[N@H+]1C[C@@H](C[NH3+])C[C@H]1C 122347834 486932924 /nfs/dbraw/zinc/93/29/24/486932924.db2.gz LFTMESYIBYGVFH-GHMZBOCLSA-N 2 0 182.311 1.622 20 30 ADEDRP C=CCCC[N@H+]1C[C@H](C[NH3+])C[C@@H]1C 122348424 486932956 /nfs/dbraw/zinc/93/29/56/486932956.db2.gz LFTMESYIBYGVFH-QWRGUYRKSA-N 2 0 182.311 1.622 20 30 ADEDRP C=C(CC)C[N@@H+]1CC[C@H](C[NH+](C)C)C1 678624700 486941941 /nfs/dbraw/zinc/94/19/41/486941941.db2.gz LREUXRPLEIJWNW-GFCCVEGCSA-N 2 0 196.338 1.836 20 30 ADEDRP C=C(CC)C[N@@H+]1CC[C@@H](C[NH+](C)C)C1 678624701 486942116 /nfs/dbraw/zinc/94/21/16/486942116.db2.gz LREUXRPLEIJWNW-LBPRGKRZSA-N 2 0 196.338 1.836 20 30 ADEDRP C=C(C)C[N@H+](C)CCC[NH+]1CCCC1 679217838 486954759 /nfs/dbraw/zinc/95/47/59/486954759.db2.gz IWUVIHJOOSPJIX-UHFFFAOYSA-N 2 0 196.338 1.980 20 30 ADEDRP C=CCCC[N@H+]1CC[C@H]([C@@H](C)[NH3+])C1 159504408 486972947 /nfs/dbraw/zinc/97/29/47/486972947.db2.gz JYEPBZNKOOHTML-MNOVXSKESA-N 2 0 182.311 1.622 20 30 ADEDRP C=CCCC[N@H+]1CC[C@@H]([C@@H](C)[NH3+])C1 159504132 486973432 /nfs/dbraw/zinc/97/34/32/486973432.db2.gz JYEPBZNKOOHTML-GHMZBOCLSA-N 2 0 182.311 1.622 20 30 ADEDRP C=CCCC[N@H+]1CC[C@H]([C@H](C)[NH3+])C1 159504277 486973479 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OFOMRSHYAAWXSW-VHSXEESVSA-N 2 0 168.284 1.422 20 30 ADEDRP C=CCC[NH2+][C@@H]1CCCC[C@@H]1C[NH3+] 168499948 487002176 /nfs/dbraw/zinc/00/21/76/487002176.db2.gz HEROVHAPASLWSB-GHMZBOCLSA-N 2 0 182.311 1.670 20 30 ADEDRP C=CCC[NH2+][C@@H]1CCCC[C@H]1C[NH3+] 168500168 487002212 /nfs/dbraw/zinc/00/22/12/487002212.db2.gz HEROVHAPASLWSB-WDEREUQCSA-N 2 0 182.311 1.670 20 30 ADEDRP C=CCC[NH2+]C1CC[NH+](CC)CC1 168503843 487002316 /nfs/dbraw/zinc/00/23/16/487002316.db2.gz MQQDBWIOXKEBKL-UHFFFAOYSA-N 2 0 182.311 1.636 20 30 ADEDRP C=CCC[NH2+][C@H]1CCC[C@@H]([NH3+])C1 168501050 487002401 /nfs/dbraw/zinc/00/24/01/487002401.db2.gz OFOMRSHYAAWXSW-ZJUUUORDSA-N 2 0 168.284 1.422 20 30 ADEDRP C=CCC[NH2+][C@H]1CCC[C@H]([NH3+])C1 168500883 487002414 /nfs/dbraw/zinc/00/24/14/487002414.db2.gz OFOMRSHYAAWXSW-UWVGGRQHSA-N 2 0 168.284 1.422 20 30 ADEDRP C=CCC[NH2+][C@H]1CCC[C@@H]1C[NH3+] 168513955 487002758 /nfs/dbraw/zinc/00/27/58/487002758.db2.gz WKRMTVHQSPOQKJ-ZJUUUORDSA-N 2 0 168.284 1.280 20 30 ADEDRP C=CCC[NH2+][C@@H](C)C1CC[NH+](C)CC1 168558067 487002996 /nfs/dbraw/zinc/00/29/96/487002996.db2.gz KUYCIWWYPUYJSX-NSHDSACASA-N 2 0 196.338 1.882 20 30 ADEDRP C=CCC[NH2+][C@H](C)C1CC[NH+](C)CC1 168558162 487003043 /nfs/dbraw/zinc/00/30/43/487003043.db2.gz KUYCIWWYPUYJSX-LLVKDONJSA-N 2 0 196.338 1.882 20 30 ADEDRP C=CCC[NH2+][C@@H]1CCC[C@H]1C[NH3+] 168514057 487003176 /nfs/dbraw/zinc/00/31/76/487003176.db2.gz WKRMTVHQSPOQKJ-VHSXEESVSA-N 2 0 168.284 1.280 20 30 ADEDRP C=CCC[NH2+][C@@H]1CCC[C@@H]1C[NH3+] 168513856 487003289 /nfs/dbraw/zinc/00/32/89/487003289.db2.gz WKRMTVHQSPOQKJ-NXEZZACHSA-N 2 0 168.284 1.280 20 30 ADEDRP C=CC[C@H](C)[NH2+][C@H]1CCC[C@H]([NH3+])C1 169110335 487008233 /nfs/dbraw/zinc/00/82/33/487008233.db2.gz KMGMDXBMWWGSEK-DCAQKATOSA-N 2 0 182.311 1.811 20 30 ADEDRP C=CC[C@H](C)[NH2+][C@@H]1CCC[C@H]([NH3+])C1 169110168 487008281 /nfs/dbraw/zinc/00/82/81/487008281.db2.gz KMGMDXBMWWGSEK-GARJFASQSA-N 2 0 182.311 1.811 20 30 ADEDRP C=C(C)CC[N@H+]1CC[C@H](C[NH+](C)C)C1 681404297 487022076 /nfs/dbraw/zinc/02/20/76/487022076.db2.gz SXRKGDVQNLPOHC-GFCCVEGCSA-N 2 0 196.338 1.836 20 30 ADEDRP C=C(C)CC[N@H+]1CC[C@@H](C[NH+](C)C)C1 681404298 487022161 /nfs/dbraw/zinc/02/21/61/487022161.db2.gz SXRKGDVQNLPOHC-LBPRGKRZSA-N 2 0 196.338 1.836 20 30 ADEDRP C=CC[NH+](C)CC(C)C[N@H+](C)CC=C 681696607 487032582 /nfs/dbraw/zinc/03/25/82/487032582.db2.gz JEWUMVRELQMLAN-UHFFFAOYSA-N 2 0 196.338 1.858 20 30 ADEDRP C=CCC[N@@H+]1CC[C@@H]([NH3+])[C@@H](CC)C1 226033590 487045669 /nfs/dbraw/zinc/04/56/69/487045669.db2.gz AFALQUFTWCNZFP-WDEREUQCSA-N 2 0 182.311 1.622 20 30 ADEDRP C=CCCC[N@@H+]1CC[C@@H]([NH3+])[C@@H](C)C1 227074627 487053547 /nfs/dbraw/zinc/05/35/47/487053547.db2.gz STJHUOXUMHOGLK-WDEREUQCSA-N 2 0 182.311 1.622 20 30 ADEDRP C=CCC[N@@H+]1C[C@H]2[C@H]([NH3+])CCC[C@H]2C1 228476795 487058208 /nfs/dbraw/zinc/05/82/08/487058208.db2.gz COADTQIYGGHVDJ-QJPTWQEYSA-N 2 0 194.322 1.622 20 30 ADEDRP C=CCC[N@@H+](C)CC[C@@H]1CCC[NH+]1C 682435551 487059344 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AYYZMWHSVBPNJT-WDEREUQCSA-N 2 0 198.310 1.049 20 30 ADEDRP C=CCOCC[NH2+][C@@H]1CCC[C@@H]([NH3+])C1 308508584 487202745 /nfs/dbraw/zinc/20/27/45/487202745.db2.gz AYYZMWHSVBPNJT-GHMZBOCLSA-N 2 0 198.310 1.049 20 30 ADEDRP C=CCOCC[NH2+][C@H]1CCC[C@H]([NH3+])C1 308508586 487202799 /nfs/dbraw/zinc/20/27/99/487202799.db2.gz AYYZMWHSVBPNJT-QWRGUYRKSA-N 2 0 198.310 1.049 20 30 ADEDRP C=CCCC[NH2+]C(C)(C)CN(C)C 308632880 487205074 /nfs/dbraw/zinc/20/50/74/487205074.db2.gz SRVKYWGNZZGGPJ-UHFFFAOYSA-N 2 0 184.327 1.882 20 30 ADEDRP C=C(CC)C[NH2+]C(C)(C)CN(C)C 308634432 487205095 /nfs/dbraw/zinc/20/50/95/487205095.db2.gz YRITWJFKIQNJQK-UHFFFAOYSA-N 2 0 184.327 1.882 20 30 ADEDRP C=CCC[NH2+]C(C)(C)CN(C)C 308632978 487205245 /nfs/dbraw/zinc/20/52/45/487205245.db2.gz UPERTKFZHTUDLM-UHFFFAOYSA-N 2 0 170.300 1.492 20 30 ADEDRP C=CCC[NH2+][C@H](C)CCCC[NH3+] 379321838 487237198 /nfs/dbraw/zinc/23/71/98/487237198.db2.gz FVLBHELMCULOCT-SNVBAGLBSA-N 2 0 170.300 1.670 20 30 ADEDRP C=CCC[NH2+][C@@H](C)CCCC[NH3+] 379321837 487237679 /nfs/dbraw/zinc/23/76/79/487237679.db2.gz FVLBHELMCULOCT-JTQLQIEISA-N 2 0 170.300 1.670 20 30 ADEDRP C=C(C)CC[NH2+][C@H]1CCC[C@H]([NH3+])C1 386860645 487257102 /nfs/dbraw/zinc/25/71/02/487257102.db2.gz JLEIPNHEYHVMHF-QWRGUYRKSA-N 2 0 182.311 1.812 20 30 ADEDRP C=C(C)CC[NH2+][C@H]1CCC[C@@H]([NH3+])C1 386860642 487257235 /nfs/dbraw/zinc/25/72/35/487257235.db2.gz JLEIPNHEYHVMHF-MNOVXSKESA-N 2 0 182.311 1.812 20 30 ADEDRP C=C(C)CC[NH2+][C@@H]1CCC[C@H]([NH3+])C1 386860652 487257359 /nfs/dbraw/zinc/25/73/59/487257359.db2.gz JLEIPNHEYHVMHF-WDEREUQCSA-N 2 0 182.311 1.812 20 30 ADEDRP C=C(C)CC[NH2+][C@@H]1CCC[C@@H]([NH3+])C1 386860640 487257382 /nfs/dbraw/zinc/25/73/82/487257382.db2.gz JLEIPNHEYHVMHF-GHMZBOCLSA-N 2 0 182.311 1.812 20 30 ADEDRP C=CCCC[NH2+][C@H]1CCC[C@H]([NH3+])C1 388644305 487260346 /nfs/dbraw/zinc/26/03/46/487260346.db2.gz PTVOIFBWKMVKQH-QWRGUYRKSA-N 2 0 182.311 1.812 20 30 ADEDRP C=CCCC[NH2+][C@@H]1CCC[C@H]([NH3+])C1 388644306 487260447 /nfs/dbraw/zinc/26/04/47/487260447.db2.gz PTVOIFBWKMVKQH-WDEREUQCSA-N 2 0 182.311 1.812 20 30 ADEDRP C=CCCC[NH2+][C@H]1CCC[C@@H]([NH3+])C1 388644303 487260691 /nfs/dbraw/zinc/26/06/91/487260691.db2.gz PTVOIFBWKMVKQH-MNOVXSKESA-N 2 0 182.311 1.812 20 30 ADEDRP C=CCCC[NH2+][C@@H]1CCC[C@@H]([NH3+])C1 388644302 487260850 /nfs/dbraw/zinc/26/08/50/487260850.db2.gz PTVOIFBWKMVKQH-GHMZBOCLSA-N 2 0 182.311 1.812 20 30 ADEDRP C=CCC[NH2+][C@H](C)[C@H]1CCC[NH2+]1 400353659 487287712 /nfs/dbraw/zinc/28/77/12/487287712.db2.gz LHTHSRQQSBUYSX-NXEZZACHSA-N 2 0 168.284 1.293 20 30 ADEDRP C=CCC[NH2+][C@@H](C)[C@@H]1CCC[NH2+]1 400353660 487287807 /nfs/dbraw/zinc/28/78/07/487287807.db2.gz LHTHSRQQSBUYSX-UWVGGRQHSA-N 2 0 168.284 1.293 20 30 ADEDRP C=CCC[NH2+][C@@H]1CC[C@@H]2C[NH2+]C[C@@H]2C1 400961865 487287837 /nfs/dbraw/zinc/28/78/37/487287837.db2.gz MXYJIBGKPMXBAO-GRYCIOLGSA-N 2 0 194.322 1.540 20 30 ADEDRP C=CCC[NH2+][C@@H](C)[C@H]1CCC[NH2+]1 400353661 487287843 /nfs/dbraw/zinc/28/78/43/487287843.db2.gz LHTHSRQQSBUYSX-VHSXEESVSA-N 2 0 168.284 1.293 20 30 ADEDRP C=CCC[NH2+][C@@H]1CC[C@@H]2C[NH2+]C[C@H]2C1 400961866 487287860 /nfs/dbraw/zinc/28/78/60/487287860.db2.gz MXYJIBGKPMXBAO-IJLUTSLNSA-N 2 0 194.322 1.540 20 30 ADEDRP C=CCC[NH2+][C@H](C)[C@@H]1CCC[NH2+]1 400353662 487287900 /nfs/dbraw/zinc/28/79/00/487287900.db2.gz LHTHSRQQSBUYSX-ZJUUUORDSA-N 2 0 168.284 1.293 20 30 ADEDRP C=CCC[NH2+][C@@H]1CC[C@H]2C[NH2+]C[C@@H]2C1 400961868 487287977 /nfs/dbraw/zinc/28/79/77/487287977.db2.gz MXYJIBGKPMXBAO-SDDRHHMPSA-N 2 0 194.322 1.540 20 30 ADEDRP C=CCC[NH2+][C@@H]1CC[C@H]2C[NH2+]C[C@H]2C1 400961867 487288063 /nfs/dbraw/zinc/28/80/63/487288063.db2.gz MXYJIBGKPMXBAO-QJPTWQEYSA-N 2 0 194.322 1.540 20 30 ADEDRP C=CC1CC[NH+](CCC[NH3+])CC1 666640339 487330835 /nfs/dbraw/zinc/33/08/35/487330835.db2.gz ZMCQJGWLYFSCQF-UHFFFAOYSA-N 2 0 168.284 1.233 20 30 ADEDRP C=C[C@@H]1CCCC[N@H+]1CCC[NH3+] 666704806 487332487 /nfs/dbraw/zinc/33/24/87/487332487.db2.gz OPVCHJFIXTXBFE-SNVBAGLBSA-N 2 0 168.284 1.376 20 30 ADEDRP C=C[C@H]1CCCC[N@H+]1CCC[NH3+] 666704804 487332561 /nfs/dbraw/zinc/33/25/61/487332561.db2.gz OPVCHJFIXTXBFE-JTQLQIEISA-N 2 0 168.284 1.376 20 30 ADEDRP C=CCC[C@H](C)[NH2+]C[C@H]([NH3+])C(C)C 666741267 487333047 /nfs/dbraw/zinc/33/30/47/487333047.db2.gz IMNDKHWSVWEDNO-QWRGUYRKSA-N 2 0 184.327 1.914 20 30 ADEDRP C=CCC[C@H](C)[NH2+]C[C@@H]([NH3+])C(C)C 666741268 487333261 /nfs/dbraw/zinc/33/32/61/487333261.db2.gz IMNDKHWSVWEDNO-WDEREUQCSA-N 2 0 184.327 1.914 20 30 ADEDRP C=CCC[C@@H](C)[NH2+]C[C@H]([NH3+])C(C)C 666741266 487333344 /nfs/dbraw/zinc/33/33/44/487333344.db2.gz IMNDKHWSVWEDNO-MNOVXSKESA-N 2 0 184.327 1.914 20 30 ADEDRP C=CCC[C@@H](C)[NH2+]C1CC[NH2+]CC1 666736546 487333507 /nfs/dbraw/zinc/33/35/07/487333507.db2.gz OLIMYHKYTYUUQB-SNVBAGLBSA-N 2 0 182.311 1.683 20 30 ADEDRP C=CCC[C@@H](C)[NH2+]C[C@@H]([NH3+])C(C)C 666741265 487333589 /nfs/dbraw/zinc/33/35/89/487333589.db2.gz IMNDKHWSVWEDNO-GHMZBOCLSA-N 2 0 184.327 1.914 20 30 ADEDRP C=CCC[C@H](C)[NH2+]C1CC[NH2+]CC1 666736545 487333605 /nfs/dbraw/zinc/33/36/05/487333605.db2.gz OLIMYHKYTYUUQB-JTQLQIEISA-N 2 0 182.311 1.683 20 30 ADEDRP C=CCC[C@H](C)[NH2+]C[C@@H]1CCC[NH2+]C1 666765801 487335037 /nfs/dbraw/zinc/33/50/37/487335037.db2.gz ZOUSYSAHTJMCOF-NWDGAFQWSA-N 2 0 196.338 1.930 20 30 ADEDRP C=CCC[C@@H](C)[NH2+]C[C@H]1CCC[NH2+]C1 666765800 487335167 /nfs/dbraw/zinc/33/51/67/487335167.db2.gz ZOUSYSAHTJMCOF-NEPJUHHUSA-N 2 0 196.338 1.930 20 30 ADEDRP C=CCC[C@@H](C)[NH2+]CC(C)(C)[NH3+] 666752821 487335237 /nfs/dbraw/zinc/33/52/37/487335237.db2.gz MKCMZNIMRLFXDC-SECBINFHSA-N 2 0 170.300 1.668 20 30 ADEDRP C=CCC[C@H](C)[NH2+]CC(C)(C)[NH3+] 666752822 487335331 /nfs/dbraw/zinc/33/53/31/487335331.db2.gz MKCMZNIMRLFXDC-VIFPVBQESA-N 2 0 170.300 1.668 20 30 ADEDRP C=CCC[C@@H](C)[NH2+]C[C@@H]1CCC[NH2+]C1 666765803 487335655 /nfs/dbraw/zinc/33/56/55/487335655.db2.gz ZOUSYSAHTJMCOF-VXGBXAGGSA-N 2 0 196.338 1.930 20 30 ADEDRP C=CCC[C@H](C)[NH2+]C[C@H]1CCC[NH2+]C1 666765802 487336370 /nfs/dbraw/zinc/33/63/70/487336370.db2.gz ZOUSYSAHTJMCOF-RYUDHWBXSA-N 2 0 196.338 1.930 20 30 ADEDRP C=CCC[C@@H](C)[NH2+]C[C@@H]1CCC[NH2+]1 666783920 487338845 /nfs/dbraw/zinc/33/88/45/487338845.db2.gz OZKRWCDONGICSO-MNOVXSKESA-N 2 0 182.311 1.683 20 30 ADEDRP C=CCC[C@H](C)[NH2+]C[C@@H]1CCC[NH2+]1 666783921 487338966 /nfs/dbraw/zinc/33/89/66/487338966.db2.gz OZKRWCDONGICSO-QWRGUYRKSA-N 2 0 182.311 1.683 20 30 ADEDRP C=CCC[C@H](C)[NH2+]CC[C@H]1CC[NH2+]C1 666789069 487338982 /nfs/dbraw/zinc/33/89/82/487338982.db2.gz JTYVQNMEDLMYKU-NWDGAFQWSA-N 2 0 196.338 1.930 20 30 ADEDRP C=CCC[C@@H](C)[NH2+]CC[C@H]1CC[NH2+]C1 666789071 487339153 /nfs/dbraw/zinc/33/91/53/487339153.db2.gz JTYVQNMEDLMYKU-VXGBXAGGSA-N 2 0 196.338 1.930 20 30 ADEDRP C=CCC[C@@H](C)[NH2+]CC[C@@H]1CC[NH2+]C1 666789068 487339129 /nfs/dbraw/zinc/33/91/29/487339129.db2.gz JTYVQNMEDLMYKU-NEPJUHHUSA-N 2 0 196.338 1.930 20 30 ADEDRP C=CCC[C@H](C)[NH2+]CC[C@@H]1CC[NH2+]C1 666789070 487339180 /nfs/dbraw/zinc/33/91/80/487339180.db2.gz JTYVQNMEDLMYKU-RYUDHWBXSA-N 2 0 196.338 1.930 20 30 ADEDRP C=CCC[C@H](C)[NH2+]C[C@H]1CCC[NH2+]1 666783922 487339304 /nfs/dbraw/zinc/33/93/04/487339304.db2.gz OZKRWCDONGICSO-WDEREUQCSA-N 2 0 182.311 1.683 20 30 ADEDRP C=CCC[C@@H](C)[NH2+]C[C@H]1CCC[NH2+]1 666783919 487339307 /nfs/dbraw/zinc/33/93/07/487339307.db2.gz OZKRWCDONGICSO-GHMZBOCLSA-N 2 0 182.311 1.683 20 30 ADEDRP C=CCC[C@@H](C)[NH2+]CCC[NH2+]C 666808054 487339592 /nfs/dbraw/zinc/33/95/92/487339592.db2.gz CKYFUGQFVSVLTQ-SNVBAGLBSA-N 2 0 170.300 1.540 20 30 ADEDRP C=CCC[C@H](C)[NH2+]CCC[NH2+]C 666808053 487340019 /nfs/dbraw/zinc/34/00/19/487340019.db2.gz CKYFUGQFVSVLTQ-JTQLQIEISA-N 2 0 170.300 1.540 20 30 ADEDRP C=CCC[C@H](C)[NH2+]CC[NH2+]CCC 666820945 487340312 /nfs/dbraw/zinc/34/03/12/487340312.db2.gz YMCWRWHQBLAVAV-NSHDSACASA-N 2 0 184.327 1.930 20 30 ADEDRP C=CCC[C@H](C)[NH2+]C[C@@H](C)C[NH3+] 666826653 487340533 /nfs/dbraw/zinc/34/05/33/487340533.db2.gz IDPRJTJMBKVMDO-UWVGGRQHSA-N 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C=CCC[C@H](C)[NH2+]C[C@@H]([NH3+])C1CC1 666835052 487341088 /nfs/dbraw/zinc/34/10/88/487341088.db2.gz PTGDFVGKZZBCMT-GXSJLCMTSA-N 2 0 182.311 1.668 20 30 ADEDRP C=CCC[C@@H](C)[NH2+]C[C@H]([NH3+])C1CC1 666835053 487341138 /nfs/dbraw/zinc/34/11/38/487341138.db2.gz PTGDFVGKZZBCMT-KOLCDFICSA-N 2 0 182.311 1.668 20 30 ADEDRP C=CCC[C@H](C)[NH2+]C[C@H]([NH3+])C1CC1 666835055 487341154 /nfs/dbraw/zinc/34/11/54/487341154.db2.gz PTGDFVGKZZBCMT-ONGXEEELSA-N 2 0 182.311 1.668 20 30 ADEDRP C=CCC[C@@H](C)[NH2+]C[C@@H]([NH3+])C1CC1 666835054 487341446 /nfs/dbraw/zinc/34/14/46/487341446.db2.gz PTGDFVGKZZBCMT-MWLCHTKSSA-N 2 0 182.311 1.668 20 30 ADEDRP C=CCC[C@H](C)[NH2+]C[C@@H](C)[NH2+]CC 666877381 487344897 /nfs/dbraw/zinc/34/48/97/487344897.db2.gz DOMKPRCCLCAOET-WDEREUQCSA-N 2 0 184.327 1.929 20 30 ADEDRP C=CCC[C@@H](C)[NH2+]C[C@@H](C)[NH2+]CC 666877380 487345355 /nfs/dbraw/zinc/34/53/55/487345355.db2.gz DOMKPRCCLCAOET-GHMZBOCLSA-N 2 0 184.327 1.929 20 30 ADEDRP C=CCC[C@@H](C)[NH2+]C[C@H]([NH3+])CC 666911153 487348462 /nfs/dbraw/zinc/34/84/62/487348462.db2.gz BHLFRCHIEBIATD-NXEZZACHSA-N 2 0 170.300 1.668 20 30 ADEDRP C=CCC[C@H](C)[NH2+]C[C@@H]([NH3+])CC 666911159 487348503 /nfs/dbraw/zinc/34/85/03/487348503.db2.gz BHLFRCHIEBIATD-UWVGGRQHSA-N 2 0 170.300 1.668 20 30 ADEDRP C=CCC[C@H](C)[NH2+]C[C@H]([NH3+])CC 666911160 487348558 /nfs/dbraw/zinc/34/85/58/487348558.db2.gz BHLFRCHIEBIATD-VHSXEESVSA-N 2 0 170.300 1.668 20 30 ADEDRP C=CCC[C@@H](C)[NH2+]C[C@@H]([NH3+])CC 666911162 487348705 /nfs/dbraw/zinc/34/87/05/487348705.db2.gz BHLFRCHIEBIATD-ZJUUUORDSA-N 2 0 170.300 1.668 20 30 ADEDRP C=CCC[C@H](C)[NH2+][C@H]1[C@@H]2C[NH2+]C[C@@H]21 666940467 487350111 /nfs/dbraw/zinc/35/01/11/487350111.db2.gz WDEJRCIRQRHSTE-UKKRHICBSA-N 2 0 180.295 1.149 20 30 ADEDRP C=CCC[C@@H](C)[NH2+][C@H]1[C@@H]2C[NH2+]C[C@@H]21 666940468 487350268 /nfs/dbraw/zinc/35/02/68/487350268.db2.gz WDEJRCIRQRHSTE-ZNSHCXBVSA-N 2 0 180.295 1.149 20 30 ADEDRP C#C[C@H](C)[N@H+](C)CC1CC[NH+](C)CC1 894060516 582509644 /nfs/dbraw/zinc/50/96/44/582509644.db2.gz UFLUQYURJHAARI-NSHDSACASA-N 2 0 194.322 1.282 20 30 ADEDRP C#C[C@@H](C)[N@H+](C)CC1CC[NH+](C)CC1 894060515 582509980 /nfs/dbraw/zinc/50/99/80/582509980.db2.gz UFLUQYURJHAARI-LLVKDONJSA-N 2 0 194.322 1.282 20 30 ADEDRP C=CCC[NH2+][C@H]1CC[N@@H+]2CCC[C@@H]2C1 157986732 582572450 /nfs/dbraw/zinc/57/24/50/582572450.db2.gz OACSMODWRHUQQI-NWDGAFQWSA-N 2 0 194.322 1.779 20 30 ADEDRP N#C[C@@H]1CCC[C@H]([NH2+]CC2([NH3+])CC2)C1 902404332 582603727 /nfs/dbraw/zinc/60/37/27/582603727.db2.gz DRZHZDHODMHGFI-ZJUUUORDSA-N 2 0 193.294 1.150 20 30 ADEDRP N#C[C@H]1CCC[C@H]([NH2+]CC2([NH3+])CC2)C1 902404325 582603830 /nfs/dbraw/zinc/60/38/30/582603830.db2.gz DRZHZDHODMHGFI-UWVGGRQHSA-N 2 0 193.294 1.150 20 30 ADEDRP N#C[C@H]1CCC[C@@H]([NH2+]CC2([NH3+])CC2)C1 902404328 582603862 /nfs/dbraw/zinc/60/38/62/582603862.db2.gz DRZHZDHODMHGFI-VHSXEESVSA-N 2 0 193.294 1.150 20 30 ADEDRP N#C[C@@H]1CCC[C@@H]([NH2+]CC2([NH3+])CC2)C1 902404321 582603867 /nfs/dbraw/zinc/60/38/67/582603867.db2.gz DRZHZDHODMHGFI-NXEZZACHSA-N 2 0 193.294 1.150 20 30 ADEDRP C=CCCC[NH2+][C@@H]1CC[NH2+]C12CCC2 903467390 582625493 /nfs/dbraw/zinc/62/54/93/582625493.db2.gz AVIJQZZUMYAUIN-LLVKDONJSA-N 2 0 194.322 1.827 20 30 ADEDRP C=CCCC[NH2+][C@H]1CC[NH2+]C12CCC2 903467391 582625551 /nfs/dbraw/zinc/62/55/51/582625551.db2.gz AVIJQZZUMYAUIN-NSHDSACASA-N 2 0 194.322 1.827 20 30 ADEDRP C=CCCC[N@H+](CC)CCC[NH3+] 903850303 582628967 /nfs/dbraw/zinc/62/89/67/582628967.db2.gz OENPWGLVELNSDH-UHFFFAOYSA-N 2 0 170.300 1.623 20 30 ADEDRP N#C[C@H]1CC[C@@H]([NH2+]C2CC(C[NH3+])C2)C1 904374790 582637433 /nfs/dbraw/zinc/63/74/33/582637433.db2.gz XGVWZFGETOASMR-QPBDYMMBSA-N 2 0 193.294 1.006 20 30 ADEDRP C=CCC[NH2+][C@@H]1CC[N@@H+]2CCC[C@@H]2C1 157986564 582663350 /nfs/dbraw/zinc/66/33/50/582663350.db2.gz OACSMODWRHUQQI-VXGBXAGGSA-N 2 0 194.322 1.779 20 30 ADEDRP C=C(C)CC[NH+]1C[C@@H]2C[NH2+]C[C@H]2C1 168018543 582706664 /nfs/dbraw/zinc/70/66/64/582706664.db2.gz 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RBEHONCMVKHNFC-SNVBAGLBSA-N 2 0 195.310 1.220 20 30 ADEDRP C[NH+]1CCC(C[NH2+]CCCC#N)CC1 44518363 171153107 /nfs/dbraw/zinc/15/31/07/171153107.db2.gz WNGLNKJRUSBUNI-UHFFFAOYSA-N 2 0 195.310 1.222 20 30 ADEDRP C=CC[N@@H+]1C[C@H]2[C@H]([NH3+])CCC[C@H]2C1 228473311 344562495 /nfs/dbraw/zinc/56/24/95/344562495.db2.gz GHNUJZUPTFSPGU-HBNTYKKESA-N 2 0 180.295 1.232 20 30 ADEDRP C[C@@H](C[C@@H](C)[NH3+])[NH2+][C@@H]1CC[C@H](C#N)C1 591687911 346819104 /nfs/dbraw/zinc/81/91/04/346819104.db2.gz DFZQALGKGTWHLU-VPOLOUISSA-N 2 0 195.310 1.394 20 30 ADEDRP C=CC[NH+](C)[C@H]1CC[N@@H+](CC)[C@@H](C)C1 607155830 346989552 /nfs/dbraw/zinc/98/95/52/346989552.db2.gz JUZSGHUGFUGFAX-RYUDHWBXSA-N 2 0 196.338 1.977 20 30 ADEDRP C=CC[NH+](C)[C@@H]1CC[N@@H+](CC)[C@@H](C)C1 607155829 346989663 /nfs/dbraw/zinc/98/96/63/346989663.db2.gz JUZSGHUGFUGFAX-NWDGAFQWSA-N 2 0 196.338 1.977 20 30 ADEDRP C=CC[N@@H+](C)C[C@H]1CCC[NH+](C)C1 607358254 346991121 /nfs/dbraw/zinc/99/11/21/346991121.db2.gz ZXXJFWKWSLYKAT-LLVKDONJSA-N 2 0 182.311 1.446 20 30 ADEDRP C=CC[NH+](C)[C@H]1CC[N@@H+](CC)[C@H](C)C1 607155828 346989501 /nfs/dbraw/zinc/98/95/01/346989501.db2.gz JUZSGHUGFUGFAX-NEPJUHHUSA-N 2 0 196.338 1.977 20 30 ADEDRP C=CC[NH+](C)[C@@H]1CC[N@@H+](CC)[C@H](C)C1 607155831 346989528 /nfs/dbraw/zinc/98/95/28/346989528.db2.gz JUZSGHUGFUGFAX-VXGBXAGGSA-N 2 0 196.338 1.977 20 30 ADEDRP C=C(C)C[NH+]1CC[C@H](C[N@@H+](C)CC)C1 608577979 347012366 /nfs/dbraw/zinc/01/23/66/347012366.db2.gz OLSOAYJVPVXKPT-GFCCVEGCSA-N 2 0 196.338 1.836 20 30 ADEDRP C=CCCC[NH2+][C@]12CCC[C@@H]1C[NH2+]C2 631868745 347393631 /nfs/dbraw/zinc/39/36/31/347393631.db2.gz OFEVGTUFIFYMQQ-NEPJUHHUSA-N 2 0 194.322 1.684 20 30 ADEDRP C=CCCC[NH2+][C@H](C)C[C@H](C)[NH3+] 643486390 352962762 /nfs/dbraw/zinc/96/27/62/352962762.db2.gz LFVDIAOSEJJKLU-VHSXEESVSA-N 2 0 170.300 1.668 20 30 ADEDRP C=CCCC[NH2+][C@@H]1CC[NH2+]CC[C@@H]1C 643486416 352962764 /nfs/dbraw/zinc/96/27/64/352962764.db2.gz PRFFYLLHTCTTEI-NWDGAFQWSA-N 2 0 196.338 1.930 20 30 ADEDRP C=CC[C@@H](C)[C@@H](C)[NH2+]C1CC[NH2+]CC1 643496180 352970037 /nfs/dbraw/zinc/97/00/37/352970037.db2.gz LDFJXTCYGFCJJK-GHMZBOCLSA-N 2 0 196.338 1.929 20 30 ADEDRP C=CCCCC[NH2+][C@H]1CCC[C@H]1[NH3+] 643481950 352962021 /nfs/dbraw/zinc/96/20/21/352962021.db2.gz MWLJOOZYPXVGST-MNOVXSKESA-N 2 0 182.311 1.812 20 30 ADEDRP C[C@H]([NH2+]CCC#N)C1CC[NH+](C)CC1 37221659 343162898 /nfs/dbraw/zinc/16/28/98/343162898.db2.gz RBEHONCMVKHNFC-JTQLQIEISA-N 2 0 195.310 1.220 20 30 ADEDRP C=CCCC[N@@H+]1C[C@@H]2C[NH2+]C[C@@H]2C1 79618511 343589842 /nfs/dbraw/zinc/58/98/42/343589842.db2.gz JCLSYXBOFPHXRP-PHIMTYICSA-N 2 0 180.295 1.104 20 30 ADEDRP C=CCCC[NH+]1C[C@H]2C[NH2+]C[C@@H]2C1 79618516 343590025 /nfs/dbraw/zinc/59/00/25/343590025.db2.gz JCLSYXBOFPHXRP-GHMZBOCLSA-N 2 0 180.295 1.104 20 30 ADEDRP C=CCCC[NH+]1C[C@@H]2C[NH2+]C[C@H]2C1 79618521 343590039 /nfs/dbraw/zinc/59/00/39/343590039.db2.gz JCLSYXBOFPHXRP-QWRGUYRKSA-N 2 0 180.295 1.104 20 30 ADEDRP C[C@@H]1C[C@@H]([NH2+]CCCC#N)CC[N@@H+]1C 158109613 344118590 /nfs/dbraw/zinc/11/85/90/344118590.db2.gz PJUNFGSNRYQYMP-MNOVXSKESA-N 2 0 195.310 1.362 20 30 ADEDRP C[C@H]1C[C@H]([NH2+]CCCC#N)CC[N@@H+]1C 158109465 344118697 /nfs/dbraw/zinc/11/86/97/344118697.db2.gz PJUNFGSNRYQYMP-WDEREUQCSA-N 2 0 195.310 1.362 20 30 ADEDRP C[C@H]1C[C@@H]([NH2+]CCCC#N)CC[N@@H+]1C 158109755 344118811 /nfs/dbraw/zinc/11/88/11/344118811.db2.gz PJUNFGSNRYQYMP-QWRGUYRKSA-N 2 0 195.310 1.362 20 30 ADEDRP C[C@@H]1C[C@H]([NH2+]CCCC#N)CC[N@@H+]1C 158109329 344118850 /nfs/dbraw/zinc/11/88/50/344118850.db2.gz PJUNFGSNRYQYMP-GHMZBOCLSA-N 2 0 195.310 1.362 20 30 ADEDRP C=CC[N@@H+]1CC[C@@H]([NH3+])[C@@H](CC)C1 226028350 344490845 /nfs/dbraw/zinc/49/08/45/344490845.db2.gz VKINUIPYATVLOO-VHSXEESVSA-N 2 0 168.284 1.232 20 30 ADEDRP C=CC[N@@H+]1CC[C@@H]([NH3+])[C@H](CC)C1 251883417 344878641 /nfs/dbraw/zinc/87/86/41/344878641.db2.gz VKINUIPYATVLOO-NXEZZACHSA-N 2 0 168.284 1.232 20 30 ADEDRP C=CC[N@H+]1C[C@@H]2CCC[C@H]([NH3+])[C@H]2C1 252847980 344916038 /nfs/dbraw/zinc/91/60/38/344916038.db2.gz GHNUJZUPTFSPGU-DCAQKATOSA-N 2 0 180.295 1.232 20 30 ADEDRP C=CC[N@H+]1C[C@@H]2CCC[C@@H]([NH3+])[C@H]2C1 252847981 344916241 /nfs/dbraw/zinc/91/62/41/344916241.db2.gz GHNUJZUPTFSPGU-GARJFASQSA-N 2 0 180.295 1.232 20 30 ADEDRP C[N@@H+]1CCC[C@H](CC[NH2+]CCC#N)C1 258994717 344946744 /nfs/dbraw/zinc/94/67/44/344946744.db2.gz YCFUJIXLLKFZBI-LLVKDONJSA-N 2 0 195.310 1.222 20 30 ADEDRP C[N@@H+]1CCC[C@@H](CC[NH2+]CCC#N)C1 258994718 344947101 /nfs/dbraw/zinc/94/71/01/344947101.db2.gz YCFUJIXLLKFZBI-NSHDSACASA-N 2 0 195.310 1.222 20 30 ADEDRP C=CC[N@@H+]1C[C@H](C[NH3+])[C@@H](C)C[C@H]1C 306582436 345459271 /nfs/dbraw/zinc/45/92/71/345459271.db2.gz QKUHFLKBGNGXRK-AXFHLTTASA-N 2 0 182.311 1.478 20 30 ADEDRP C=CC[N@@H+]1C[C@H](C[NH3+])[C@H](C)C[C@@H]1C 306582860 345459825 /nfs/dbraw/zinc/45/98/25/345459825.db2.gz QKUHFLKBGNGXRK-VWYCJHECSA-N 2 0 182.311 1.478 20 30 ADEDRP C=CC[N@@H+]1C[C@H](C[NH3+])[C@@H](C)C[C@@H]1C 306582856 345459866 /nfs/dbraw/zinc/45/98/66/345459866.db2.gz QKUHFLKBGNGXRK-DCAQKATOSA-N 2 0 182.311 1.478 20 30 ADEDRP C=CC[N@@H+]1C[C@H](C[NH3+])[C@H](C)C[C@H]1C 306582858 345460049 /nfs/dbraw/zinc/46/00/49/345460049.db2.gz QKUHFLKBGNGXRK-MXWKQRLJSA-N 2 0 182.311 1.478 20 30 ADEDRP C=CCC[N@H+]1CC[C@H](C[NH+](C)C)C1 308266473 346278542 /nfs/dbraw/zinc/27/85/42/346278542.db2.gz PVSZNEIUZZDFNM-LLVKDONJSA-N 2 0 182.311 1.446 20 30 ADEDRP C=CCC[N@H+]1CC[C@@H](C[NH+](C)C)C1 308266475 346278868 /nfs/dbraw/zinc/27/88/68/346278868.db2.gz PVSZNEIUZZDFNM-NSHDSACASA-N 2 0 182.311 1.446 20 30 ADEDRP C=CC[NH+]1CCC(C[NH+](C)C)CC1 308416332 346300204 /nfs/dbraw/zinc/30/02/04/346300204.db2.gz NGPNOKWQVIFDCU-UHFFFAOYSA-N 2 0 182.311 1.446 20 30 ADEDRP C[NH+](C)CCC[NH2+][C@H]1CC[C@@H](C#N)C1 308574748 346312838 /nfs/dbraw/zinc/31/28/38/346312838.db2.gz DCERWWMJUQFWBQ-MNOVXSKESA-N 2 0 195.310 1.220 20 30 ADEDRP C[NH+](C)CCC[NH2+][C@@H]1CC[C@H](C#N)C1 308574752 346313042 /nfs/dbraw/zinc/31/30/42/346313042.db2.gz DCERWWMJUQFWBQ-WDEREUQCSA-N 2 0 195.310 1.220 20 30 ADEDRP C[NH+](C)CCC[NH2+][C@H]1CC[C@H](C#N)C1 308574750 346313055 /nfs/dbraw/zinc/31/30/55/346313055.db2.gz DCERWWMJUQFWBQ-QWRGUYRKSA-N 2 0 195.310 1.220 20 30 ADEDRP C[NH+](C)CCC[NH2+][C@@H]1CC[C@@H](C#N)C1 308574746 346313136 /nfs/dbraw/zinc/31/31/36/346313136.db2.gz DCERWWMJUQFWBQ-GHMZBOCLSA-N 2 0 195.310 1.220 20 30 ADEDRP CN(C)CC(C)(C)[NH2+]CCCCC#N 308634658 346316065 /nfs/dbraw/zinc/31/60/65/346316065.db2.gz FFLWLDKZZLVEAI-UHFFFAOYSA-N 2 0 197.326 1.610 20 30 ADEDRP CN(C)CC(C)(C)[NH2+]CCCC#N 308633242 346316222 /nfs/dbraw/zinc/31/62/22/346316222.db2.gz VZOCOLIIWGUOJU-UHFFFAOYSA-N 2 0 183.299 1.220 20 30 ADEDRP CC[NH+]1CCC([NH2+]CCCC#N)CC1 389285972 346571583 /nfs/dbraw/zinc/57/15/83/346571583.db2.gz VNRLQMHCKJLPGZ-UHFFFAOYSA-N 2 0 195.310 1.364 20 30 ADEDRP C=CC[N@@H+](C)C1CC[NH+](C(C)C)CC1 585750113 346762272 /nfs/dbraw/zinc/76/22/72/346762272.db2.gz OGXBKNGSLCJOAL-UHFFFAOYSA-N 2 0 196.338 1.977 20 30 ADEDRP C=C(C)C[NH+]1CCC(C[NH+](C)C)CC1 590125216 346777492 /nfs/dbraw/zinc/77/74/92/346777492.db2.gz MSDCTUFITOWBBC-UHFFFAOYSA-N 2 0 196.338 1.836 20 30 ADEDRP N#CCCC[NH2+][C@@H]1CCCCC[C@@H]1[NH3+] 591572770 346816996 /nfs/dbraw/zinc/81/69/96/346816996.db2.gz JQPYLDXXAFVCAK-WDEREUQCSA-N 2 0 195.310 1.540 20 30 ADEDRP C[NH2+]CCC[NH2+][C@@H]1CCC[C@@H](C#N)C1 591576924 346817004 /nfs/dbraw/zinc/81/70/04/346817004.db2.gz SBNRUXKTHRXIRR-GHMZBOCLSA-N 2 0 195.310 1.268 20 30 ADEDRP C[NH2+]CCC[NH2+][C@@H]1CCC[C@H](C#N)C1 591576927 346817168 /nfs/dbraw/zinc/81/71/68/346817168.db2.gz SBNRUXKTHRXIRR-WDEREUQCSA-N 2 0 195.310 1.268 20 30 ADEDRP N#CCCC[NH2+][C@H]1CCCCC[C@@H]1[NH3+] 591572769 346817234 /nfs/dbraw/zinc/81/72/34/346817234.db2.gz JQPYLDXXAFVCAK-QWRGUYRKSA-N 2 0 195.310 1.540 20 30 ADEDRP N#CCCC[NH2+][C@H]1CCCCC[C@H]1[NH3+] 591572768 346817341 /nfs/dbraw/zinc/81/73/41/346817341.db2.gz JQPYLDXXAFVCAK-MNOVXSKESA-N 2 0 195.310 1.540 20 30 ADEDRP C[NH2+]CCC[NH2+][C@H]1CCC[C@@H](C#N)C1 591576925 346817554 /nfs/dbraw/zinc/81/75/54/346817554.db2.gz SBNRUXKTHRXIRR-MNOVXSKESA-N 2 0 195.310 1.268 20 30 ADEDRP N#CCCC[NH2+][C@@H]1CCCCC[C@H]1[NH3+] 591572767 346817624 /nfs/dbraw/zinc/81/76/24/346817624.db2.gz JQPYLDXXAFVCAK-GHMZBOCLSA-N 2 0 195.310 1.540 20 30 ADEDRP C[NH2+]CCC[NH2+][C@H]1CCC[C@H](C#N)C1 591576926 346817707 /nfs/dbraw/zinc/81/77/07/346817707.db2.gz SBNRUXKTHRXIRR-QWRGUYRKSA-N 2 0 195.310 1.268 20 30 ADEDRP C[C@H]([NH3+])C[C@H](C)[NH2+][C@@H]1CC[C@H](C#N)C1 591687912 346818821 /nfs/dbraw/zinc/81/88/21/346818821.db2.gz DFZQALGKGTWHLU-XWLWVQCSSA-N 2 0 195.310 1.394 20 30 ADEDRP C[C@@H]([NH3+])C[C@@H](C)[NH2+][C@@H]1CC[C@H](C#N)C1 591687910 346818844 /nfs/dbraw/zinc/81/88/44/346818844.db2.gz DFZQALGKGTWHLU-CHWFTXMASA-N 2 0 195.310 1.394 20 30 ADEDRP C[C@H]([NH3+])C[C@@H](C)[NH2+][C@@H]1CC[C@H](C#N)C1 591687913 346819163 /nfs/dbraw/zinc/81/91/63/346819163.db2.gz DFZQALGKGTWHLU-ZRUFSTJUSA-N 2 0 195.310 1.394 20 30 ADEDRP C[N@H+](CCCC[NH2+]CCC#N)C1CC1 591771265 346822612 /nfs/dbraw/zinc/82/26/12/346822612.db2.gz YYLLGTHZUNERCO-UHFFFAOYSA-N 2 0 195.310 1.364 20 30 ADEDRP C[NH+](C)C1CCC([NH2+]CCC#N)CC1 591771859 346822756 /nfs/dbraw/zinc/82/27/56/346822756.db2.gz ZFTVBARMOLOOAG-UHFFFAOYSA-N 2 0 195.310 1.362 20 30 ADEDRP C[C@H]([NH3+])CC[NH2+][C@H]1CCC[C@@H](C#N)C1 598736098 346900393 /nfs/dbraw/zinc/90/03/93/346900393.db2.gz ZQMWDRYTTKNABZ-AXFHLTTASA-N 2 0 195.310 1.396 20 30 ADEDRP C[C@H]([NH3+])CC[NH2+][C@@H]1CCC[C@H](C#N)C1 598736100 346900489 /nfs/dbraw/zinc/90/04/89/346900489.db2.gz ZQMWDRYTTKNABZ-GARJFASQSA-N 2 0 195.310 1.396 20 30 ADEDRP C[C@H]([NH3+])CC[NH2+][C@H]1CCC[C@H](C#N)C1 598736099 346900543 /nfs/dbraw/zinc/90/05/43/346900543.db2.gz ZQMWDRYTTKNABZ-DCAQKATOSA-N 2 0 195.310 1.396 20 30 ADEDRP C[C@H]([NH3+])CC[NH2+][C@@H]1CCC[C@@H](C#N)C1 598736101 346900656 /nfs/dbraw/zinc/90/06/56/346900656.db2.gz ZQMWDRYTTKNABZ-HBNTYKKESA-N 2 0 195.310 1.396 20 30 ADEDRP C=CC[N@@H+](C)C1CC[NH+](CCC)CC1 600655656 346915064 /nfs/dbraw/zinc/91/50/64/346915064.db2.gz KCZPZXBNONYJSZ-UHFFFAOYSA-N 2 0 196.338 1.979 20 30 ADEDRP C[C@@H](CCC#N)C[NH2+]CCC[NH+](C)C 602501137 346933902 /nfs/dbraw/zinc/93/39/02/346933902.db2.gz AMHFAODHWMIBME-NSHDSACASA-N 2 0 197.326 1.468 20 30 ADEDRP C[C@H](CCC#N)C[NH2+]CCC[NH+](C)C 602501130 346933924 /nfs/dbraw/zinc/93/39/24/346933924.db2.gz AMHFAODHWMIBME-LLVKDONJSA-N 2 0 197.326 1.468 20 30 ADEDRP C=C(C)C[N@H+]1CC[C@H](C[NH+](C)C)C1 603556955 346956604 /nfs/dbraw/zinc/95/66/04/346956604.db2.gz QOMSYGRSONNVGL-LLVKDONJSA-N 2 0 182.311 1.446 20 30 ADEDRP C=C(C)C[N@H+]1CC[C@@H](C[NH+](C)C)C1 603556956 346956822 /nfs/dbraw/zinc/95/68/22/346956822.db2.gz QOMSYGRSONNVGL-NSHDSACASA-N 2 0 182.311 1.446 20 30 ADEDRP C=C(C)C[N@H+](C)C[C@@H]1CCC[NH+](C)C1 605421277 346969815 /nfs/dbraw/zinc/96/98/15/346969815.db2.gz IWPQKHNLBWZVHV-GFCCVEGCSA-N 2 0 196.338 1.836 20 30 ADEDRP C=C(C)C[N@H+](C)C[C@H]1CCC[NH+](C)C1 605421278 346969885 /nfs/dbraw/zinc/96/98/85/346969885.db2.gz IWPQKHNLBWZVHV-LBPRGKRZSA-N 2 0 196.338 1.836 20 30 ADEDRP C=CCC[N@@H+](C)C[C@@H]1CCC[NH+](C)C1 607358184 346990872 /nfs/dbraw/zinc/99/08/72/346990872.db2.gz NYXVYKZBPCLXEX-LBPRGKRZSA-N 2 0 196.338 1.836 20 30 ADEDRP C=CC[N@@H+](C)C[C@@H]1CCC[NH+](C)C1 607358255 346991014 /nfs/dbraw/zinc/99/10/14/346991014.db2.gz ZXXJFWKWSLYKAT-NSHDSACASA-N 2 0 182.311 1.446 20 30 ADEDRP C=CCC[N@@H+](C)C[C@H]1CCC[NH+](C)C1 607358180 346991154 /nfs/dbraw/zinc/99/11/54/346991154.db2.gz NYXVYKZBPCLXEX-GFCCVEGCSA-N 2 0 196.338 1.836 20 30 ADEDRP CC#CC[NH+]1CCC(C[NH+](C)C)CC1 607729143 346993558 /nfs/dbraw/zinc/99/35/58/346993558.db2.gz PXKOKDJKZALPNG-UHFFFAOYSA-N 2 0 194.322 1.283 20 30 ADEDRP C=CCC[NH+]1CC[C@H](C[N@@H+](C)CC)C1 608577944 347011080 /nfs/dbraw/zinc/01/10/80/347011080.db2.gz VSPPRNBDHWTLRM-GFCCVEGCSA-N 2 0 196.338 1.836 20 30 ADEDRP C=CCC[NH+]1CC[C@@H](C[N@@H+](C)CC)C1 608577945 347011721 /nfs/dbraw/zinc/01/17/21/347011721.db2.gz VSPPRNBDHWTLRM-LBPRGKRZSA-N 2 0 196.338 1.836 20 30 ADEDRP C=C(C)C[NH+]1CC[C@@H](C[N@@H+](C)CC)C1 608577980 347012260 /nfs/dbraw/zinc/01/22/60/347012260.db2.gz OLSOAYJVPVXKPT-LBPRGKRZSA-N 2 0 196.338 1.836 20 30 ADEDRP C=CC[NH+]1CCC(CC[NH+](C)C)CC1 615464076 347080775 /nfs/dbraw/zinc/08/07/75/347080775.db2.gz KIEHSILXPGSNIZ-UHFFFAOYSA-N 2 0 196.338 1.836 20 30 ADEDRP C=CCC[N@H+]1C[C@@H]2CCC[C@]2([NH3+])C1 621779637 347232937 /nfs/dbraw/zinc/23/29/37/347232937.db2.gz HLPOYTFRMNQOGS-QWRGUYRKSA-N 2 0 180.295 1.376 20 30 ADEDRP C=CCCC[N@H+]1C[C@@H]2CCC[C@]2([NH3+])C1 621780810 347232974 /nfs/dbraw/zinc/23/29/74/347232974.db2.gz VVYCOEWESIMQJX-RYUDHWBXSA-N 2 0 194.322 1.766 20 30 ADEDRP C=CCCC[N@H+]1C[C@H]2CCC[C@@]2([NH3+])C1 621780811 347233445 /nfs/dbraw/zinc/23/34/45/347233445.db2.gz VVYCOEWESIMQJX-VXGBXAGGSA-N 2 0 194.322 1.766 20 30 ADEDRP C=CCC[N@H+]1C[C@H]2CCC[C@@]2([NH3+])C1 621779635 347233546 /nfs/dbraw/zinc/23/35/46/347233546.db2.gz HLPOYTFRMNQOGS-GHMZBOCLSA-N 2 0 180.295 1.376 20 30 ADEDRP C=CCC[N@H+]1C[C@@H]2CCC[C@@]2([NH3+])C1 621779638 347233594 /nfs/dbraw/zinc/23/35/94/347233594.db2.gz HLPOYTFRMNQOGS-WDEREUQCSA-N 2 0 180.295 1.376 20 30 ADEDRP C=CCCC[N@H+]1C[C@H]2CCC[C@]2([NH3+])C1 621780808 347233751 /nfs/dbraw/zinc/23/37/51/347233751.db2.gz VVYCOEWESIMQJX-NEPJUHHUSA-N 2 0 194.322 1.766 20 30 ADEDRP C=CCC[N@H+]1C[C@H]2CCC[C@]2([NH3+])C1 621779636 347233811 /nfs/dbraw/zinc/23/38/11/347233811.db2.gz HLPOYTFRMNQOGS-MNOVXSKESA-N 2 0 180.295 1.376 20 30 ADEDRP C=CCCC[N@H+]1C[C@@H]2CCC[C@@]2([NH3+])C1 621780809 347233853 /nfs/dbraw/zinc/23/38/53/347233853.db2.gz VVYCOEWESIMQJX-NWDGAFQWSA-N 2 0 194.322 1.766 20 30 ADEDRP C=CC[C@H](C)[C@H](C)[NH2+]CC[C@H](C)[NH3+] 622045568 347238480 /nfs/dbraw/zinc/23/84/80/347238480.db2.gz AYRGMGPJKBNGSU-DCAQKATOSA-N 2 0 184.327 1.914 20 30 ADEDRP C=CCC[C@H](C)[NH2+]CC[C@H](C)[NH3+] 622045271 347238580 /nfs/dbraw/zinc/23/85/80/347238580.db2.gz KRDDVGZSWGAXIC-UWVGGRQHSA-N 2 0 170.300 1.668 20 30 ADEDRP C=CCC[C@@H](C)[NH2+]CC[C@H](C)[NH3+] 622045272 347238602 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/nfs/dbraw/zinc/34/40/27/347344027.db2.gz MZQYDZWPCNNVJW-HBNTYKKESA-N 2 0 182.311 1.539 20 30 ADEDRP C=CC[C@@H](C)[C@H](C)[NH2+][C@@H]1CC[NH2+]C1 629409664 347344083 /nfs/dbraw/zinc/34/40/83/347344083.db2.gz MZQYDZWPCNNVJW-OUAUKWLOSA-N 2 0 182.311 1.539 20 30 ADEDRP C=CCC[C@H](CC)[NH2+][C@@H]1CC[NH2+]C1 629409905 347344116 /nfs/dbraw/zinc/34/41/16/347344116.db2.gz XLHUTVYQPKBZMN-WDEREUQCSA-N 2 0 182.311 1.683 20 30 ADEDRP C=CC[C@H](C)[C@H](C)[NH2+][C@@H]1CC[NH2+]C1 629409661 347344330 /nfs/dbraw/zinc/34/43/30/347344330.db2.gz MZQYDZWPCNNVJW-GARJFASQSA-N 2 0 182.311 1.539 20 30 ADEDRP C=CCC[C@@H](CC)[NH2+][C@@H]1CC[NH2+]C1 629409904 347344367 /nfs/dbraw/zinc/34/43/67/347344367.db2.gz XLHUTVYQPKBZMN-GHMZBOCLSA-N 2 0 182.311 1.683 20 30 ADEDRP C=CC[C@@H](C)[C@@H](C)[NH2+][C@@H]1CC[NH2+]C1 629409662 347344389 /nfs/dbraw/zinc/34/43/89/347344389.db2.gz MZQYDZWPCNNVJW-GMTAPVOTSA-N 2 0 182.311 1.539 20 30 ADEDRP C=CCC[N@H+]1C[C@@H](C)[C@H](C[NH3+])C1 631842387 347390010 /nfs/dbraw/zinc/39/00/10/347390010.db2.gz ZSYJRORJGZEZKN-NXEZZACHSA-N 2 0 168.284 1.089 20 30 ADEDRP C=CCC[NH2+][C@]12CCC[C@@H]1C[NH2+]C2 631868199 347393424 /nfs/dbraw/zinc/39/34/24/347393424.db2.gz AASMNHWCYRRMMC-MNOVXSKESA-N 2 0 180.295 1.294 20 30 ADEDRP C=CCC[N@@H+]1CC[C@H]([NH3+])[C@@H](C)C1 86886503 351657425 /nfs/dbraw/zinc/65/74/25/351657425.db2.gz UBVZHTMKIGOXCJ-UWVGGRQHSA-N 2 0 168.284 1.232 20 30 ADEDRP C=CCC[N@@H+]1CC[C@H]([NH3+])[C@H](C)C1 86886500 351657835 /nfs/dbraw/zinc/65/78/35/351657835.db2.gz UBVZHTMKIGOXCJ-ZJUUUORDSA-N 2 0 168.284 1.232 20 30 ADEDRP C=C[C@H](C)[NH2+]C1CCC([NH3+])CC1 229326843 351807345 /nfs/dbraw/zinc/80/73/45/351807345.db2.gz JLJIMHTXWWJCEL-IDKOKCKLSA-N 2 0 168.284 1.420 20 30 ADEDRP C=C[C@H](C)[NH2+][C@@H]1CCC[NH2+]CC1 229323074 351807346 /nfs/dbraw/zinc/80/73/46/351807346.db2.gz LUKULSOLKLOONJ-VHSXEESVSA-N 2 0 168.284 1.293 20 30 ADEDRP C=C[C@H](C)[NH2+][C@H]1CCC[NH2+]CC1 229323097 351807369 /nfs/dbraw/zinc/80/73/69/351807369.db2.gz LUKULSOLKLOONJ-UWVGGRQHSA-N 2 0 168.284 1.293 20 30 ADEDRP C=C[C@@H](C)[NH2+][C@@H]1CCC[NH2+]CC1 229323065 351807390 /nfs/dbraw/zinc/80/73/90/351807390.db2.gz LUKULSOLKLOONJ-NXEZZACHSA-N 2 0 168.284 1.293 20 30 ADEDRP C=C[C@@H](C)[NH2+][C@H]1CCC[NH2+]CC1 229323085 351807437 /nfs/dbraw/zinc/80/74/37/351807437.db2.gz LUKULSOLKLOONJ-ZJUUUORDSA-N 2 0 168.284 1.293 20 30 ADEDRP C=CCN1CC[C@H](C)C[C@@H]1C[NH3+] 235595749 351817594 /nfs/dbraw/zinc/81/75/94/351817594.db2.gz KREOXRFFJVWYTQ-VHSXEESVSA-N 2 0 168.284 1.232 20 30 ADEDRP C=CC[NH2+][C@H]1CC[N@@H+]2CCC[C@H]2C1 250515372 351832103 /nfs/dbraw/zinc/83/21/03/351832103.db2.gz GKWPHBUNRLAONK-QWRGUYRKSA-N 2 0 180.295 1.389 20 30 ADEDRP C=CC[NH2+][C@@H]1CC[N@@H+]2CCC[C@H]2C1 250515370 351832066 /nfs/dbraw/zinc/83/20/66/351832066.db2.gz GKWPHBUNRLAONK-MNOVXSKESA-N 2 0 180.295 1.389 20 30 ADEDRP C=C(C)C[NH2+][C@H]1CC[N@@H+]2CCC[C@H]2C1 250536509 351832695 /nfs/dbraw/zinc/83/26/95/351832695.db2.gz YYSJZSJTHLQPNU-RYUDHWBXSA-N 2 0 194.322 1.779 20 30 ADEDRP C=C(C)C[NH2+][C@@H]1CC[N@@H+]2CCC[C@H]2C1 250536507 351832716 /nfs/dbraw/zinc/83/27/16/351832716.db2.gz YYSJZSJTHLQPNU-NEPJUHHUSA-N 2 0 194.322 1.779 20 30 ADEDRP C=CC[NH+]1CCC([C@H]2CC[NH2+]C2)CC1 259377353 351873395 /nfs/dbraw/zinc/87/33/95/351873395.db2.gz VTCYPYOEMXMKSF-LBPRGKRZSA-N 2 0 194.322 1.494 20 30 ADEDRP C=CC[NH+]1CCC([C@@H]2CC[NH2+]C2)CC1 259377350 351873431 /nfs/dbraw/zinc/87/34/31/351873431.db2.gz VTCYPYOEMXMKSF-GFCCVEGCSA-N 2 0 194.322 1.494 20 30 ADEDRP C=CC[NH2+][C@H]1CC[NH2+]CC1(C)C 300742411 351896710 /nfs/dbraw/zinc/89/67/10/351896710.db2.gz BFTMHJXRFOXZEX-VIFPVBQESA-N 2 0 168.284 1.150 20 30 ADEDRP C=CCC[N@@H+]1CCC2(CC[NH2+]CC2)C1 306372234 351924373 /nfs/dbraw/zinc/92/43/73/351924373.db2.gz HXULQPLHVPXBFO-UHFFFAOYSA-N 2 0 194.322 1.638 20 30 ADEDRP C=CC1CC[NH+](CC(C)(C)[NH3+])CC1 306468571 351933993 /nfs/dbraw/zinc/93/39/93/351933993.db2.gz NYZCNPRNRMGRKZ-UHFFFAOYSA-N 2 0 182.311 1.622 20 30 ADEDRP C=CCC[N@@H+]1CC[C@@]2(CC[NH2+]C2)C1 306514060 351940877 /nfs/dbraw/zinc/94/08/77/351940877.db2.gz TYRVDQOLKKOSDM-LLVKDONJSA-N 2 0 180.295 1.248 20 30 ADEDRP C=CCC[N@@H+]1CC[C@]2(CC[NH2+]C2)C1 306514061 351941072 /nfs/dbraw/zinc/94/10/72/351941072.db2.gz TYRVDQOLKKOSDM-NSHDSACASA-N 2 0 180.295 1.248 20 30 ADEDRP C=CCC[N@@H+]1CC[C@@H]2C[NH2+]C[C@@H]2C1 306820583 351966775 /nfs/dbraw/zinc/96/67/75/351966775.db2.gz NENOHWDLYCFIBT-GHMZBOCLSA-N 2 0 180.295 1.104 20 30 ADEDRP C=CCC[N@@H+]1CC[C@H]2C[NH2+]C[C@@H]2C1 306820586 351966838 /nfs/dbraw/zinc/96/68/38/351966838.db2.gz NENOHWDLYCFIBT-WDEREUQCSA-N 2 0 180.295 1.104 20 30 ADEDRP C=CCC[N@@H+]1CC[C@@H]2C[NH2+]C[C@H]2C1 306820584 351966912 /nfs/dbraw/zinc/96/69/12/351966912.db2.gz NENOHWDLYCFIBT-MNOVXSKESA-N 2 0 180.295 1.104 20 30 ADEDRP C=CCC[N@@H+]1CC[C@H]2C[NH2+]C[C@H]2C1 306820585 351967048 /nfs/dbraw/zinc/96/70/48/351967048.db2.gz NENOHWDLYCFIBT-QWRGUYRKSA-N 2 0 180.295 1.104 20 30 ADEDRP C=CCCC[NH2+][C@H]1CC[NH2+]CC1(C)C 308521967 352052739 /nfs/dbraw/zinc/05/27/39/352052739.db2.gz IBIUKTHTBMCTAL-NSHDSACASA-N 2 0 196.338 1.930 20 30 ADEDRP C=C1CC[NH+](CCn2ccnc2)CC1 334334370 352065151 /nfs/dbraw/zinc/06/51/51/352065151.db2.gz XIUOORMYMPULMQ-UHFFFAOYSA-N 2 0 191.278 1.535 20 30 ADEDRP CC(C)([NH3+])C[NH2+][C@@H]1CC[C@H](C#N)C1 334616607 352076275 /nfs/dbraw/zinc/07/62/75/352076275.db2.gz TUQLMUAPHQKYFG-DTWKUNHWSA-N 2 0 181.283 1.006 20 30 ADEDRP N#C[C@@H]1CC[C@H]([NH2+]C2CC[NH2+]CC2)C1 334614807 352076618 /nfs/dbraw/zinc/07/66/18/352076618.db2.gz FVKKZJMISFIQLU-KOLCDFICSA-N 2 0 193.294 1.020 20 30 ADEDRP C=CC[N@@H+]1CCC[C@@H]([C@@H]2CC[NH2+]C2)C1 334980332 352086875 /nfs/dbraw/zinc/08/68/75/352086875.db2.gz NRVWEUNVQPEWPR-VXGBXAGGSA-N 2 0 194.322 1.494 20 30 ADEDRP C=CC[N@@H+]1CCC[C@H]([C@@H]2CC[NH2+]C2)C1 334980329 352086936 /nfs/dbraw/zinc/08/69/36/352086936.db2.gz NRVWEUNVQPEWPR-NEPJUHHUSA-N 2 0 194.322 1.494 20 30 ADEDRP C=CC[N@@H+]1CCC[C@H]([C@H]2CC[NH2+]C2)C1 334980331 352086991 /nfs/dbraw/zinc/08/69/91/352086991.db2.gz NRVWEUNVQPEWPR-RYUDHWBXSA-N 2 0 194.322 1.494 20 30 ADEDRP C=CC[N@@H+]1CCC[C@@H]([C@H]2CC[NH2+]C2)C1 334980330 352087113 /nfs/dbraw/zinc/08/71/13/352087113.db2.gz NRVWEUNVQPEWPR-NWDGAFQWSA-N 2 0 194.322 1.494 20 30 ADEDRP C=CC[N@H+]1CC2(CC[NH2+]CC2)C[C@@H]1C 335279049 352092559 /nfs/dbraw/zinc/09/25/59/352092559.db2.gz OTAVXJJSYJXILJ-NSHDSACASA-N 2 0 194.322 1.636 20 30 ADEDRP C=CC[N@H+]1CC2(CC[NH2+]CC2)C[C@H]1C 335279047 352092884 /nfs/dbraw/zinc/09/28/84/352092884.db2.gz OTAVXJJSYJXILJ-LLVKDONJSA-N 2 0 194.322 1.636 20 30 ADEDRP C=CC[N@@H+]1CCC[C@@H](c2ncc[nH]2)C1 336571285 352148588 /nfs/dbraw/zinc/14/85/88/352148588.db2.gz YEXFPFVTHIBJLK-SNVBAGLBSA-N 2 0 191.278 1.775 20 30 ADEDRP C=CC[N@@H+]1CCC[C@H](c2ncc[nH]2)C1 336571284 352148735 /nfs/dbraw/zinc/14/87/35/352148735.db2.gz YEXFPFVTHIBJLK-JTQLQIEISA-N 2 0 191.278 1.775 20 30 ADEDRP C=CC1([NH+](CC)CC)CC[NH2+]CC1 536955314 352192721 /nfs/dbraw/zinc/19/27/21/352192721.db2.gz ROEKSKXHUQEDOZ-UHFFFAOYSA-N 2 0 182.311 1.636 20 30 ADEDRP C=CC1([NH+]2CCCCC2)CC[NH2+]CC1 536955528 352193334 /nfs/dbraw/zinc/19/33/34/352193334.db2.gz USJBTZDCROAEFH-UHFFFAOYSA-N 2 0 194.322 1.781 20 30 ADEDRP C=CC[C@H](C)[NH2+][C@@H]1CCC[C@H]1[NH3+] 643470584 352958700 /nfs/dbraw/zinc/95/87/00/352958700.db2.gz YSLYDWNLVLNHNW-IVZWLZJFSA-N 2 0 168.284 1.420 20 30 ADEDRP C=CC[C@H](C)[NH2+][C@H]1CC[NH2+]CC[C@@H]1C 643470555 352958716 /nfs/dbraw/zinc/95/87/16/352958716.db2.gz MCRSOPMHLXSUTO-SRVKXCTJSA-N 2 0 196.338 1.929 20 30 ADEDRP C=CC[C@H](C)[NH2+][C@@H]1CC[NH2+]CC[C@H]1C 643470553 352958794 /nfs/dbraw/zinc/95/87/94/352958794.db2.gz MCRSOPMHLXSUTO-GRYCIOLGSA-N 2 0 196.338 1.929 20 30 ADEDRP C=CC[C@H](C)[NH2+][C@@H]1CCC[C@@H]1[NH3+] 643470585 352958859 /nfs/dbraw/zinc/95/88/59/352958859.db2.gz YSLYDWNLVLNHNW-LPEHRKFASA-N 2 0 168.284 1.420 20 30 ADEDRP C=CC[C@H](C)[NH2+][C@H]1CC[NH2+]CC[C@H]1C 643470556 352958818 /nfs/dbraw/zinc/95/88/18/352958818.db2.gz MCRSOPMHLXSUTO-WOPDTQHZSA-N 2 0 196.338 1.929 20 30 ADEDRP C=CC[C@H](C)[NH2+][C@H]1CCC[C@@H]1[NH3+] 643470583 352958863 /nfs/dbraw/zinc/95/88/63/352958863.db2.gz YSLYDWNLVLNHNW-GUBZILKMSA-N 2 0 168.284 1.420 20 30 ADEDRP C=CC[C@@H](C)[NH2+][C@H](C)[C@@H]1CCC[NH2+]1 643470550 352958921 /nfs/dbraw/zinc/95/89/21/352958921.db2.gz LKELWBYRKWYOTQ-MXWKQRLJSA-N 2 0 182.311 1.681 20 30 ADEDRP C=CC[C@@H](C)[NH2+][C@@H](C)[C@H]1CCC[NH2+]1 643470551 352959038 /nfs/dbraw/zinc/95/90/38/352959038.db2.gz LKELWBYRKWYOTQ-OUAUKWLOSA-N 2 0 182.311 1.681 20 30 ADEDRP C=CC[C@@H](C)[NH2+][C@H](C)[C@H]1CCC[NH2+]1 643470549 352959088 /nfs/dbraw/zinc/95/90/88/352959088.db2.gz LKELWBYRKWYOTQ-GMTAPVOTSA-N 2 0 182.311 1.681 20 30 ADEDRP C=CC[C@H](C)[NH2+][C@H](C)C[C@@H](C)[NH3+] 643470576 352959128 /nfs/dbraw/zinc/95/91/28/352959128.db2.gz VKGXNBJRRWAMLV-KXUCPTDWSA-N 2 0 170.300 1.666 20 30 ADEDRP C=CC[C@H](C)[NH2+][C@H](C)C[C@H](C)[NH3+] 643470577 352959156 /nfs/dbraw/zinc/95/91/56/352959156.db2.gz VKGXNBJRRWAMLV-LPEHRKFASA-N 2 0 170.300 1.666 20 30 ADEDRP C=CC[C@H](C)[NH2+]C1C[C@@H]2CC[C@H](C1)[NH2+]2 643470508 352959169 /nfs/dbraw/zinc/95/91/69/352959169.db2.gz AEVDEGGOIWJNER-WSMDXJOWSA-N 2 0 194.322 1.824 20 30 ADEDRP C=CC[C@H](C)[NH2+][C@@H](C)C[C@@H](C)[NH3+] 643470578 352959180 /nfs/dbraw/zinc/95/91/80/352959180.db2.gz VKGXNBJRRWAMLV-UTLUCORTSA-N 2 0 170.300 1.666 20 30 ADEDRP C=CC[C@H](C)[NH2+][C@@H](C)C[C@H](C)[NH3+] 643470575 352959185 /nfs/dbraw/zinc/95/91/85/352959185.db2.gz VKGXNBJRRWAMLV-GUBZILKMSA-N 2 0 170.300 1.666 20 30 ADEDRP C=CC[C@H](C)[NH2+][C@H]1CCC[C@H]1[NH3+] 643470582 352959220 /nfs/dbraw/zinc/95/92/20/352959220.db2.gz YSLYDWNLVLNHNW-AEJSXWLSSA-N 2 0 168.284 1.420 20 30 ADEDRP C=CC[C@@H](C)[NH2+][C@@H](C)[C@@H]1CCC[NH2+]1 643470552 352959236 /nfs/dbraw/zinc/95/92/36/352959236.db2.gz LKELWBYRKWYOTQ-VWYCJHECSA-N 2 0 182.311 1.681 20 30 ADEDRP C=CC[C@H](C)[NH2+][C@@H]1CC[NH2+]CC[C@@H]1C 643470554 352959241 /nfs/dbraw/zinc/95/92/41/352959241.db2.gz MCRSOPMHLXSUTO-SDDRHHMPSA-N 2 0 196.338 1.929 20 30 ADEDRP C=CC[C@@H](C)[NH2+]C1C[C@@H]2CC[C@H](C1)[NH2+]2 643470509 352959257 /nfs/dbraw/zinc/95/92/57/352959257.db2.gz AEVDEGGOIWJNER-YIBTVLSRSA-N 2 0 194.322 1.824 20 30 ADEDRP C=C(C)COCC[NH2+][C@H]1CCC[C@H]1[NH3+] 643474830 352960576 /nfs/dbraw/zinc/96/05/76/352960576.db2.gz WVOZUOIRPAGOBY-MNOVXSKESA-N 2 0 198.310 1.049 20 30 ADEDRP C=C(C)COCC[NH2+][C@@H]1CCC[C@H]1[NH3+] 643474829 352960790 /nfs/dbraw/zinc/96/07/90/352960790.db2.gz WVOZUOIRPAGOBY-GHMZBOCLSA-N 2 0 198.310 1.049 20 30 ADEDRP C=C(C)COCC[NH2+][C@@H]1CCC[C@@H]1[NH3+] 643474832 352960867 /nfs/dbraw/zinc/96/08/67/352960867.db2.gz WVOZUOIRPAGOBY-WDEREUQCSA-N 2 0 198.310 1.049 20 30 ADEDRP C=C(C)COCC[NH2+][C@H]1CCC[C@@H]1[NH3+] 643474831 352960972 /nfs/dbraw/zinc/96/09/72/352960972.db2.gz WVOZUOIRPAGOBY-QWRGUYRKSA-N 2 0 198.310 1.049 20 30 ADEDRP C=CCCCC[NH2+][C@@H]1CCC[C@@H]1[NH3+] 643481952 352961436 /nfs/dbraw/zinc/96/14/36/352961436.db2.gz MWLJOOZYPXVGST-WDEREUQCSA-N 2 0 182.311 1.812 20 30 ADEDRP C=CCCCC[NH2+][C@@H](C)C1C[NH2+]C1 643481959 352961552 /nfs/dbraw/zinc/96/15/52/352961552.db2.gz PWCYPMUPILTBON-JTQLQIEISA-N 2 0 182.311 1.540 20 30 ADEDRP C=CCCC[C@@H](C)[NH2+][C@H](C)C1C[NH2+]C1 643478419 352961653 /nfs/dbraw/zinc/96/16/53/352961653.db2.gz UUPQQKJPVKPQNK-GHMZBOCLSA-N 2 0 196.338 1.929 20 30 ADEDRP C=CCCC[C@H](C)[NH2+][C@@H](C)C1C[NH2+]C1 643478422 352961732 /nfs/dbraw/zinc/96/17/32/352961732.db2.gz UUPQQKJPVKPQNK-QWRGUYRKSA-N 2 0 196.338 1.929 20 30 ADEDRP C=CCCC[C@H](C)[NH2+][C@H](C)C1C[NH2+]C1 643478423 352961809 /nfs/dbraw/zinc/96/18/09/352961809.db2.gz UUPQQKJPVKPQNK-WDEREUQCSA-N 2 0 196.338 1.929 20 30 ADEDRP C=CCCCC[NH2+][C@@H]1CCC[C@H]1[NH3+] 643481949 352961827 /nfs/dbraw/zinc/96/18/27/352961827.db2.gz MWLJOOZYPXVGST-GHMZBOCLSA-N 2 0 182.311 1.812 20 30 ADEDRP C=CCCCC[NH2+][C@H](C)C1C[NH2+]C1 643481960 352961850 /nfs/dbraw/zinc/96/18/50/352961850.db2.gz PWCYPMUPILTBON-SNVBAGLBSA-N 2 0 182.311 1.540 20 30 ADEDRP C=CCCC[C@@H](C)[NH2+][C@@H](C)C1C[NH2+]C1 643478421 352961861 /nfs/dbraw/zinc/96/18/61/352961861.db2.gz UUPQQKJPVKPQNK-MNOVXSKESA-N 2 0 196.338 1.929 20 30 ADEDRP C=CCCCC[NH2+][C@H]1CCC[C@@H]1[NH3+] 643481951 352961907 /nfs/dbraw/zinc/96/19/07/352961907.db2.gz MWLJOOZYPXVGST-QWRGUYRKSA-N 2 0 182.311 1.812 20 30 ADEDRP C=CCCC[NH2+][C@H]1CC[NH2+]CC[C@@H]1C 643486417 352962524 /nfs/dbraw/zinc/96/25/24/352962524.db2.gz PRFFYLLHTCTTEI-RYUDHWBXSA-N 2 0 196.338 1.930 20 30 ADEDRP C=CCCC[NH2+][C@H]1CCC[C@H]1[NH3+] 643486395 352962547 /nfs/dbraw/zinc/96/25/47/352962547.db2.gz MNFVSFZAQOFHRJ-ZJUUUORDSA-N 2 0 168.284 1.422 20 30 ADEDRP C=CCCC[NH2+][C@@H](C)C[C@@H](C)[NH3+] 643486391 352962551 /nfs/dbraw/zinc/96/25/51/352962551.db2.gz LFVDIAOSEJJKLU-ZJUUUORDSA-N 2 0 170.300 1.668 20 30 ADEDRP C=CCCC[NH2+]C1C[C@@H]2CC[C@H](C1)[NH2+]2 643486377 352962557 /nfs/dbraw/zinc/96/25/57/352962557.db2.gz INUMOIXSBWPVEQ-FOSCPWQOSA-N 2 0 194.322 1.825 20 30 ADEDRP C=CCCC[NH2+][C@@H]1CCC[C@@H]1[NH3+] 643486394 352962594 /nfs/dbraw/zinc/96/25/94/352962594.db2.gz MNFVSFZAQOFHRJ-VHSXEESVSA-N 2 0 168.284 1.422 20 30 ADEDRP C=CCCC[NH2+][C@H]1CCC[C@@H]1[NH3+] 643486393 352962619 /nfs/dbraw/zinc/96/26/19/352962619.db2.gz MNFVSFZAQOFHRJ-UWVGGRQHSA-N 2 0 168.284 1.422 20 30 ADEDRP C=CCCC[NH2+][C@@H](C)C1C[NH2+]C1 643486397 352962675 /nfs/dbraw/zinc/96/26/75/352962675.db2.gz MPHCZPMQYOASRJ-VIFPVBQESA-N 2 0 168.284 1.150 20 30 ADEDRP C=CCCC[NH2+][C@@H]1CCC[C@H]1[NH3+] 643486392 352962722 /nfs/dbraw/zinc/96/27/22/352962722.db2.gz MNFVSFZAQOFHRJ-NXEZZACHSA-N 2 0 168.284 1.422 20 30 ADEDRP C=CCCC[NH2+][C@H]1CC[NH2+]CC[C@H]1C 643486415 352962744 /nfs/dbraw/zinc/96/27/44/352962744.db2.gz PRFFYLLHTCTTEI-NEPJUHHUSA-N 2 0 196.338 1.930 20 30 ADEDRP C=CCCC[NH2+][C@@H](C)C[C@H](C)[NH3+] 643486389 352962844 /nfs/dbraw/zinc/96/28/44/352962844.db2.gz LFVDIAOSEJJKLU-UWVGGRQHSA-N 2 0 170.300 1.668 20 30 ADEDRP C=CCCC[NH2+][C@@H]1CC[NH2+]CC[C@H]1C 643486418 352962883 /nfs/dbraw/zinc/96/28/83/352962883.db2.gz PRFFYLLHTCTTEI-VXGBXAGGSA-N 2 0 196.338 1.930 20 30 ADEDRP C=CCCC[NH2+][C@H](C)C[C@@H](C)[NH3+] 643486388 352962922 /nfs/dbraw/zinc/96/29/22/352962922.db2.gz LFVDIAOSEJJKLU-NXEZZACHSA-N 2 0 170.300 1.668 20 30 ADEDRP C=CCCC[NH2+][C@H](C)C1C[NH2+]C1 643486396 352962932 /nfs/dbraw/zinc/96/29/32/352962932.db2.gz MPHCZPMQYOASRJ-SECBINFHSA-N 2 0 168.284 1.150 20 30 ADEDRP C=CC[C@@H](CC)[NH2+][C@H](C)C1C[NH2+]C1 643487725 352963631 /nfs/dbraw/zinc/96/36/31/352963631.db2.gz VNOYPBXWQHLSPA-MWLCHTKSSA-N 2 0 182.311 1.539 20 30 ADEDRP C=CC[C@@H](CC)[NH2+][C@@H](C)C1C[NH2+]C1 643487723 352963640 /nfs/dbraw/zinc/96/36/40/352963640.db2.gz VNOYPBXWQHLSPA-GXSJLCMTSA-N 2 0 182.311 1.539 20 30 ADEDRP C=CC[C@H](CC)[NH2+][C@@H](C)C1C[NH2+]C1 643487726 352963708 /nfs/dbraw/zinc/96/37/08/352963708.db2.gz VNOYPBXWQHLSPA-ONGXEEELSA-N 2 0 182.311 1.539 20 30 ADEDRP C=CC[C@H](CC)[NH2+][C@H](C)C1C[NH2+]C1 643487724 352963717 /nfs/dbraw/zinc/96/37/17/352963717.db2.gz VNOYPBXWQHLSPA-KOLCDFICSA-N 2 0 182.311 1.539 20 30 ADEDRP C=CCC(C)(C)C[NH2+][C@H](C)C1C[NH2+]C1 643490826 352964123 /nfs/dbraw/zinc/96/41/23/352964123.db2.gz JTNVYSVHEPXHOG-SNVBAGLBSA-N 2 0 196.338 1.786 20 30 ADEDRP C=CCC(C)(C)C[NH2+][C@@H](C)C1C[NH2+]C1 643490825 352964511 /nfs/dbraw/zinc/96/45/11/352964511.db2.gz JTNVYSVHEPXHOG-JTQLQIEISA-N 2 0 196.338 1.786 20 30 ADEDRP C=C(C)CC[NH2+][C@H]1CC[NH2+]CC[C@@H]1C 643492499 352966191 /nfs/dbraw/zinc/96/61/91/352966191.db2.gz GFPWEYGGRBAAFL-RYUDHWBXSA-N 2 0 196.338 1.930 20 30 ADEDRP C=C(C)CC[NH2+][C@H](C)C[C@H](C)[NH3+] 643492571 352966220 /nfs/dbraw/zinc/96/62/20/352966220.db2.gz PRBYKOGRXUOLQU-VHSXEESVSA-N 2 0 170.300 1.668 20 30 ADEDRP C=C(C)CC[NH2+][C@@H]1CCC[C@H]1[NH3+] 643492582 352966248 /nfs/dbraw/zinc/96/62/48/352966248.db2.gz RAVFVSDTOPHIKT-NXEZZACHSA-N 2 0 168.284 1.422 20 30 ADEDRP C=C(C)CC[NH2+][C@H](C)C[C@@H](C)[NH3+] 643492569 352966324 /nfs/dbraw/zinc/96/63/24/352966324.db2.gz PRBYKOGRXUOLQU-NXEZZACHSA-N 2 0 170.300 1.668 20 30 ADEDRP C=C(C)CC[NH2+]C1C[C@@H]2CC[C@H](C1)[NH2+]2 643492581 352966268 /nfs/dbraw/zinc/96/62/68/352966268.db2.gz QUZKSTILFNDCIW-FOSCPWQOSA-N 2 0 194.322 1.825 20 30 ADEDRP C=C(C)CC[NH2+][C@@H](C)C[C@@H](C)[NH3+] 643492572 352966314 /nfs/dbraw/zinc/96/63/14/352966314.db2.gz PRBYKOGRXUOLQU-ZJUUUORDSA-N 2 0 170.300 1.668 20 30 ADEDRP C=C(C)CC[NH2+][C@@H]1CCC[C@@H]1[NH3+] 643492584 352966344 /nfs/dbraw/zinc/96/63/44/352966344.db2.gz RAVFVSDTOPHIKT-VHSXEESVSA-N 2 0 168.284 1.422 20 30 ADEDRP C=C(C)CC[NH2+][C@@H](C)C[C@H](C)[NH3+] 643492570 352966426 /nfs/dbraw/zinc/96/64/26/352966426.db2.gz PRBYKOGRXUOLQU-UWVGGRQHSA-N 2 0 170.300 1.668 20 30 ADEDRP C=C(C)CC[NH2+][C@@H]1CC[NH2+]CC[C@H]1C 643492500 352966528 /nfs/dbraw/zinc/96/65/28/352966528.db2.gz GFPWEYGGRBAAFL-VXGBXAGGSA-N 2 0 196.338 1.930 20 30 ADEDRP C=C(C)CC[NH2+][C@H]1CCC[C@@H]1[NH3+] 643492583 352966542 /nfs/dbraw/zinc/96/65/42/352966542.db2.gz RAVFVSDTOPHIKT-UWVGGRQHSA-N 2 0 168.284 1.422 20 30 ADEDRP C=C(C)CC[NH2+][C@H]1CC[NH2+]CC[C@H]1C 643492497 352966557 /nfs/dbraw/zinc/96/65/57/352966557.db2.gz GFPWEYGGRBAAFL-NEPJUHHUSA-N 2 0 196.338 1.930 20 30 ADEDRP C=C(C)CC[NH2+][C@H]1CCC[C@H]1[NH3+] 643492585 352966635 /nfs/dbraw/zinc/96/66/35/352966635.db2.gz RAVFVSDTOPHIKT-ZJUUUORDSA-N 2 0 168.284 1.422 20 30 ADEDRP C=C(C)CC[NH2+][C@@H]1CC[NH2+]CC[C@@H]1C 643492498 352966650 /nfs/dbraw/zinc/96/66/50/352966650.db2.gz GFPWEYGGRBAAFL-NWDGAFQWSA-N 2 0 196.338 1.930 20 30 ADEDRP C=C(CC)C[NH2+][C@H]1CCC[C@@H]1[NH3+] 643493527 352966894 /nfs/dbraw/zinc/96/68/94/352966894.db2.gz VAONMLGKKYQTDZ-UWVGGRQHSA-N 2 0 168.284 1.422 20 30 ADEDRP C=C[C@@H]1OCC[C@H]1[NH2+][C@@H](C)C[C@@H](C)[NH3+] 643492973 352966935 /nfs/dbraw/zinc/96/69/35/352966935.db2.gz ICFXIJVDUDAVQE-YTWAJWBKSA-N 2 0 198.310 1.045 20 30 ADEDRP C=CC(C)(C)C[NH2+][C@@H](C)C[C@H](C)[NH3+] 643492841 352966958 /nfs/dbraw/zinc/96/69/58/352966958.db2.gz OHKDVMVKHZCJBQ-UWVGGRQHSA-N 2 0 184.327 1.914 20 30 ADEDRP C=C(CC)C[NH2+][C@H](C)C[C@@H](C)[NH3+] 643493479 352966980 /nfs/dbraw/zinc/96/69/80/352966980.db2.gz ISJUIZQZMJBTOE-NXEZZACHSA-N 2 0 170.300 1.668 20 30 ADEDRP C=C(CC)C[NH2+][C@@H]1CC[NH2+]CC[C@H]1C 643493468 352967021 /nfs/dbraw/zinc/96/70/21/352967021.db2.gz HLJAMSSBDTYJNE-VXGBXAGGSA-N 2 0 196.338 1.930 20 30 ADEDRP C=C[C@@H]1OCC[C@H]1[NH2+][C@H](C)C[C@H](C)[NH3+] 643492974 352967046 /nfs/dbraw/zinc/96/70/46/352967046.db2.gz ICFXIJVDUDAVQE-ZDCRXTMVSA-N 2 0 198.310 1.045 20 30 ADEDRP C=C(CC)C[NH2+][C@@H](C)C[C@@H](C)[NH3+] 643493482 352967070 /nfs/dbraw/zinc/96/70/70/352967070.db2.gz ISJUIZQZMJBTOE-ZJUUUORDSA-N 2 0 170.300 1.668 20 30 ADEDRP C=C(CC)C[NH2+][C@H](C)C[C@H](C)[NH3+] 643493481 352967100 /nfs/dbraw/zinc/96/71/00/352967100.db2.gz ISJUIZQZMJBTOE-VHSXEESVSA-N 2 0 170.300 1.668 20 30 ADEDRP C=CC(C)(C)C[NH2+][C@@H](C)C1C[NH2+]C1 643492849 352967114 /nfs/dbraw/zinc/96/71/14/352967114.db2.gz PZYKFWBVPWALPV-VIFPVBQESA-N 2 0 182.311 1.396 20 30 ADEDRP C=CC(C)(C)C[NH2+][C@H](C)C1C[NH2+]C1 643492848 352967123 /nfs/dbraw/zinc/96/71/23/352967123.db2.gz PZYKFWBVPWALPV-SECBINFHSA-N 2 0 182.311 1.396 20 30 ADEDRP C=CC(C)(C)C[NH2+][C@H](C)C[C@H](C)[NH3+] 643492842 352967137 /nfs/dbraw/zinc/96/71/37/352967137.db2.gz OHKDVMVKHZCJBQ-VHSXEESVSA-N 2 0 184.327 1.914 20 30 ADEDRP C=C(CC)C[NH2+][C@@H]1CCC[C@H]1[NH3+] 643493526 352967199 /nfs/dbraw/zinc/96/71/99/352967199.db2.gz VAONMLGKKYQTDZ-NXEZZACHSA-N 2 0 168.284 1.422 20 30 ADEDRP C=C(CC)C[NH2+][C@@H](C)C1C[NH2+]C1 643493543 352967229 /nfs/dbraw/zinc/96/72/29/352967229.db2.gz XAYPVLOBRJLKCB-VIFPVBQESA-N 2 0 168.284 1.150 20 30 ADEDRP C=CC(C)(C)C[NH2+][C@@H](C)C[C@@H](C)[NH3+] 643492843 352967242 /nfs/dbraw/zinc/96/72/42/352967242.db2.gz OHKDVMVKHZCJBQ-ZJUUUORDSA-N 2 0 184.327 1.914 20 30 ADEDRP C=C(CC)C[NH2+][C@H]1CCC[C@H]1[NH3+] 643493529 352967340 /nfs/dbraw/zinc/96/73/40/352967340.db2.gz VAONMLGKKYQTDZ-ZJUUUORDSA-N 2 0 168.284 1.422 20 30 ADEDRP C=C(CC)C[NH2+][C@H]1CC[NH2+]CC[C@H]1C 643493465 352967348 /nfs/dbraw/zinc/96/73/48/352967348.db2.gz HLJAMSSBDTYJNE-NEPJUHHUSA-N 2 0 196.338 1.930 20 30 ADEDRP C=C(CC)C[NH2+][C@H](C)C1C[NH2+]C1 643493542 352967366 /nfs/dbraw/zinc/96/73/66/352967366.db2.gz XAYPVLOBRJLKCB-SECBINFHSA-N 2 0 168.284 1.150 20 30 ADEDRP C=C(CC)C[NH2+][C@@H](C)C[C@H](C)[NH3+] 643493480 352967373 /nfs/dbraw/zinc/96/73/73/352967373.db2.gz ISJUIZQZMJBTOE-UWVGGRQHSA-N 2 0 170.300 1.668 20 30 ADEDRP C=C(CC)C[NH2+][C@H]1CC[NH2+]CC[C@@H]1C 643493467 352967417 /nfs/dbraw/zinc/96/74/17/352967417.db2.gz HLJAMSSBDTYJNE-RYUDHWBXSA-N 2 0 196.338 1.930 20 30 ADEDRP C=C[C@@H]1OCC[C@H]1[NH2+][C@@H](C)C[C@H](C)[NH3+] 643492972 352967446 /nfs/dbraw/zinc/96/74/46/352967446.db2.gz ICFXIJVDUDAVQE-MMWGEVLESA-N 2 0 198.310 1.045 20 30 ADEDRP C=CC(C)(C)C[NH2+][C@H](C)C[C@@H](C)[NH3+] 643492840 352967484 /nfs/dbraw/zinc/96/74/84/352967484.db2.gz OHKDVMVKHZCJBQ-NXEZZACHSA-N 2 0 184.327 1.914 20 30 ADEDRP C=C(CC)C[NH2+][C@@H]1CC[NH2+]CC[C@@H]1C 643493466 352967500 /nfs/dbraw/zinc/96/75/00/352967500.db2.gz HLJAMSSBDTYJNE-NWDGAFQWSA-N 2 0 196.338 1.930 20 30 ADEDRP C=C(CC)C[NH2+][C@@H]1CCC[C@@H]1[NH3+] 643493528 352967515 /nfs/dbraw/zinc/96/75/15/352967515.db2.gz VAONMLGKKYQTDZ-VHSXEESVSA-N 2 0 168.284 1.422 20 30 ADEDRP C=C(CC)C[NH2+]C1C[C@@H]2CC[C@H](C1)[NH2+]2 643493487 352967570 /nfs/dbraw/zinc/96/75/70/352967570.db2.gz JIEJGDRSNFHKAN-FOSCPWQOSA-N 2 0 194.322 1.825 20 30 ADEDRP C=C[C@@H]1OCC[C@H]1[NH2+][C@H](C)C[C@@H](C)[NH3+] 643492971 352967584 /nfs/dbraw/zinc/96/75/84/352967584.db2.gz ICFXIJVDUDAVQE-DBIOUOCHSA-N 2 0 198.310 1.045 20 30 ADEDRP C=CC[C@@H](C)[C@H](C)[NH2+]C1CC[NH2+]CC1 643496181 352970095 /nfs/dbraw/zinc/97/00/95/352970095.db2.gz LDFJXTCYGFCJJK-MNOVXSKESA-N 2 0 196.338 1.929 20 30 ADEDRP C=CC[C@H](C)[C@@H](C)[NH2+]C1CC[NH2+]CC1 643496183 352970127 /nfs/dbraw/zinc/97/01/27/352970127.db2.gz LDFJXTCYGFCJJK-WDEREUQCSA-N 2 0 196.338 1.929 20 30 ADEDRP C=CC[C@H](C)[C@H](C)[NH2+]C1CC[NH2+]CC1 643496182 352970274 /nfs/dbraw/zinc/97/02/74/352970274.db2.gz LDFJXTCYGFCJJK-QWRGUYRKSA-N 2 0 196.338 1.929 20 30 ADEDRP C=CCC[C@H](C)[NH2+]CC1CC[NH2+]CC1 643497283 352970953 /nfs/dbraw/zinc/97/09/53/352970953.db2.gz CCROTDSRINCFPQ-NSHDSACASA-N 2 0 196.338 1.930 20 30 ADEDRP C=CCC[C@H](CC)[NH2+]CCC[NH2+]C 643498367 352971058 /nfs/dbraw/zinc/97/10/58/352971058.db2.gz JTQJFLWJSYDQQB-NSHDSACASA-N 2 0 184.327 1.930 20 30 ADEDRP C=CCC[C@@H](C)[NH2+]CC1CC[NH2+]CC1 643497282 352971125 /nfs/dbraw/zinc/97/11/25/352971125.db2.gz CCROTDSRINCFPQ-LLVKDONJSA-N 2 0 196.338 1.930 20 30 ADEDRP C=CC[C@@H](C)[C@@H](C)[NH2+]CCC[NH2+]C 643498372 352971295 /nfs/dbraw/zinc/97/12/95/352971295.db2.gz KTAYPEUTQPBUOO-GHMZBOCLSA-N 2 0 184.327 1.786 20 30 ADEDRP C=CC[C@@H](C)[C@H](C)[NH2+]CCC[NH2+]C 643498373 352971456 /nfs/dbraw/zinc/97/14/56/352971456.db2.gz KTAYPEUTQPBUOO-MNOVXSKESA-N 2 0 184.327 1.786 20 30 ADEDRP C=CCC[C@@H](CC)[NH2+]CCC[NH2+]C 643498366 352971509 /nfs/dbraw/zinc/97/15/09/352971509.db2.gz JTQJFLWJSYDQQB-LLVKDONJSA-N 2 0 184.327 1.930 20 30 ADEDRP C=CCC[C@@H]([NH2+]CCC[NH2+]C)C1CC1 643498399 352971908 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0 196.338 1.929 20 30 ADEDRP C=CC[C@H](C)[C@H](C)[NH2+]C[C@H]1CCC[NH2+]1 643505561 352978889 /nfs/dbraw/zinc/97/88/89/352978889.db2.gz CUEDZFAKNBNRJA-SDDRHHMPSA-N 2 0 196.338 1.929 20 30 ADEDRP C=CC[C@H](C)[C@H](C)[NH2+]C[C@@H]1CCC[NH2+]1 643505562 352978934 /nfs/dbraw/zinc/97/89/34/352978934.db2.gz CUEDZFAKNBNRJA-SRVKXCTJSA-N 2 0 196.338 1.929 20 30 ADEDRP C=CC[C@H](C)[C@@H](C)[NH2+]C[C@@H]1CCC[NH2+]1 643505563 352979194 /nfs/dbraw/zinc/97/91/94/352979194.db2.gz CUEDZFAKNBNRJA-TUAOUCFPSA-N 2 0 196.338 1.929 20 30 ADEDRP C=CC[C@H](C)[C@H](C)[NH2+]CC(C)(C)[NH3+] 643513105 352984286 /nfs/dbraw/zinc/98/42/86/352984286.db2.gz DQPYXTQTRTYMIY-UWVGGRQHSA-N 2 0 184.327 1.914 20 30 ADEDRP C=CC[C@@H](C)[C@@H](C)[NH2+]CC(C)(C)[NH3+] 643513104 352984311 /nfs/dbraw/zinc/98/43/11/352984311.db2.gz DQPYXTQTRTYMIY-NXEZZACHSA-N 2 0 184.327 1.914 20 30 ADEDRP C=CC[C@H](C)[C@@H](C)[NH2+]CC(C)(C)[NH3+] 643513106 352984443 /nfs/dbraw/zinc/98/44/43/352984443.db2.gz DQPYXTQTRTYMIY-VHSXEESVSA-N 2 0 184.327 1.914 20 30 ADEDRP C=CC[C@@H](C)[C@H](C)[NH2+]CC(C)(C)[NH3+] 643513107 352984889 /nfs/dbraw/zinc/98/48/89/352984889.db2.gz DQPYXTQTRTYMIY-ZJUUUORDSA-N 2 0 184.327 1.914 20 30 ADEDRP C=CC[C@H](C)[C@H](C)[NH2+]C[C@@H](C)C[NH3+] 643514616 352985160 /nfs/dbraw/zinc/98/51/60/352985160.db2.gz DAYCCNOCGFSIDC-DCAQKATOSA-N 2 0 184.327 1.772 20 30 ADEDRP C=CCC[C@H](CC)[NH2+]C[C@@H](C)C[NH3+] 643514638 352985257 /nfs/dbraw/zinc/98/52/57/352985257.db2.gz GYJPGHACQBAQKK-QWRGUYRKSA-N 2 0 184.327 1.916 20 30 ADEDRP C=CCC[C@@H]([NH2+]C[C@@H](C)C[NH3+])C1CC1 643514865 352985263 /nfs/dbraw/zinc/98/52/63/352985263.db2.gz XBIVRSBPVFIYJL-CMPLNLGQSA-N 2 0 196.338 1.916 20 30 ADEDRP C=CCC[C@H]([NH2+]C[C@@H](C)C[NH3+])C1CC1 643514866 352985835 /nfs/dbraw/zinc/98/58/35/352985835.db2.gz XBIVRSBPVFIYJL-JQWIXIFHSA-N 2 0 196.338 1.916 20 30 ADEDRP C=CCC[C@@H]([NH2+]C[C@H](C)C[NH3+])C1CC1 643514868 352985435 /nfs/dbraw/zinc/98/54/35/352985435.db2.gz XBIVRSBPVFIYJL-ZYHUDNBSSA-N 2 0 196.338 1.916 20 30 ADEDRP C=CCC[C@@H](CC)[NH2+]C[C@H](C)C[NH3+] 643514636 352985459 /nfs/dbraw/zinc/98/54/59/352985459.db2.gz GYJPGHACQBAQKK-GHMZBOCLSA-N 2 0 184.327 1.916 20 30 ADEDRP C=CC[C@H](C)[C@H](C)[NH2+]C[C@H](C)C[NH3+] 643514619 352985654 /nfs/dbraw/zinc/98/56/54/352985654.db2.gz DAYCCNOCGFSIDC-VWYCJHECSA-N 2 0 184.327 1.772 20 30 ADEDRP C=CC[C@H](C)[C@@H](C)[NH2+]C[C@H](C)C[NH3+] 643514618 352985682 /nfs/dbraw/zinc/98/56/82/352985682.db2.gz DAYCCNOCGFSIDC-OUAUKWLOSA-N 2 0 184.327 1.772 20 30 ADEDRP C=CCC[C@@H](CC)[NH2+]C[C@@H](C)C[NH3+] 643514639 352985709 /nfs/dbraw/zinc/98/57/09/352985709.db2.gz GYJPGHACQBAQKK-WDEREUQCSA-N 2 0 184.327 1.916 20 30 ADEDRP C=CCC[C@H](CC)[NH2+]C[C@H](C)C[NH3+] 643514637 352985801 /nfs/dbraw/zinc/98/58/01/352985801.db2.gz GYJPGHACQBAQKK-MNOVXSKESA-N 2 0 184.327 1.916 20 30 ADEDRP C=CCC[C@H]([NH2+]C[C@H](C)C[NH3+])C1CC1 643514867 352985852 /nfs/dbraw/zinc/98/58/52/352985852.db2.gz XBIVRSBPVFIYJL-PWSUYJOCSA-N 2 0 196.338 1.916 20 30 ADEDRP C=CC[C@H](C)[C@@H](C)[NH2+]C[C@@H](C)C[NH3+] 643514617 352985874 /nfs/dbraw/zinc/98/58/74/352985874.db2.gz DAYCCNOCGFSIDC-GARJFASQSA-N 2 0 184.327 1.772 20 30 ADEDRP C=CC[C@H](C)[C@H](C)[NH2+]CC1C[NH2+]C1 643516042 352987249 /nfs/dbraw/zinc/98/72/49/352987249.db2.gz RMNJZSMYCHSCNV-UWVGGRQHSA-N 2 0 182.311 1.396 20 30 ADEDRP C=CC[C@H](C)[C@@H](C)[NH2+]CC1C[NH2+]C1 643516043 352987435 /nfs/dbraw/zinc/98/74/35/352987435.db2.gz RMNJZSMYCHSCNV-VHSXEESVSA-N 2 0 182.311 1.396 20 30 ADEDRP C=CCC[C@H](CC)[NH2+]CC1C[NH2+]C1 643516040 352987496 /nfs/dbraw/zinc/98/74/96/352987496.db2.gz RJCMUYIANVSELK-NSHDSACASA-N 2 0 182.311 1.540 20 30 ADEDRP C=CC[C@@H](C)[C@H](C)[NH2+]CC1C[NH2+]C1 643516044 352987563 /nfs/dbraw/zinc/98/75/63/352987563.db2.gz RMNJZSMYCHSCNV-ZJUUUORDSA-N 2 0 182.311 1.396 20 30 ADEDRP C=CC[C@@H](C)[C@@H](C)[NH2+]CC1C[NH2+]C1 643516041 352987746 /nfs/dbraw/zinc/98/77/46/352987746.db2.gz RMNJZSMYCHSCNV-NXEZZACHSA-N 2 0 182.311 1.396 20 30 ADEDRP C=CCC[C@@H](CC)[NH2+]CC1C[NH2+]C1 643516039 352987829 /nfs/dbraw/zinc/98/78/29/352987829.db2.gz RJCMUYIANVSELK-LLVKDONJSA-N 2 0 182.311 1.540 20 30 ADEDRP C=CC[C@H](C)[C@@H](C)[NH2+]C[C@@H]([NH3+])C1CC1 643516364 352988202 /nfs/dbraw/zinc/98/82/02/352988202.db2.gz JIHIKYRYAQSJRK-HOSYDEDBSA-N 2 0 196.338 1.914 20 30 ADEDRP C=CCCCC[C@@H](C)[NH2+]CC1C[NH2+]C1 643516601 352988269 /nfs/dbraw/zinc/98/82/69/352988269.db2.gz YOWFGLLIPOCTNM-LLVKDONJSA-N 2 0 196.338 1.930 20 30 ADEDRP C=CCCCC[C@H](C)[NH2+]CC1C[NH2+]C1 643516602 352988415 /nfs/dbraw/zinc/98/84/15/352988415.db2.gz YOWFGLLIPOCTNM-NSHDSACASA-N 2 0 196.338 1.930 20 30 ADEDRP C=CCC[C@H](C)[NH2+]CC1C[NH2+]C1 643516177 352988495 /nfs/dbraw/zinc/98/84/95/352988495.db2.gz WTKHECVIAGGIDJ-VIFPVBQESA-N 2 0 168.284 1.150 20 30 ADEDRP C=CCC[C@@H](C)[NH2+]CC1C[NH2+]C1 643516176 352988531 /nfs/dbraw/zinc/98/85/31/352988531.db2.gz WTKHECVIAGGIDJ-SECBINFHSA-N 2 0 168.284 1.150 20 30 ADEDRP C=CC[C@H](C)[C@H](C)[NH2+]C[C@H]([NH3+])C1CC1 643516366 352988551 /nfs/dbraw/zinc/98/85/51/352988551.db2.gz JIHIKYRYAQSJRK-NHCYSSNCSA-N 2 0 196.338 1.914 20 30 ADEDRP C=CC[C@H](C)[C@H](C)[NH2+]C[C@@H]([NH3+])C1CC1 643516365 352988590 /nfs/dbraw/zinc/98/85/90/352988590.db2.gz JIHIKYRYAQSJRK-JBLDHEPKSA-N 2 0 196.338 1.914 20 30 ADEDRP C=CC[C@H](C)[C@@H](C)[NH2+]C[C@H]([NH3+])C1CC1 643516367 352988603 /nfs/dbraw/zinc/98/86/03/352988603.db2.gz JIHIKYRYAQSJRK-UMNHJUIQSA-N 2 0 196.338 1.914 20 30 ADEDRP C=CCC[C@@H](C)[NH2+]CC1=CC[NH2+]CC1 643520390 352991713 /nfs/dbraw/zinc/99/17/13/352991713.db2.gz ZPPRRNYLLWKEBO-LLVKDONJSA-N 2 0 194.322 1.850 20 30 ADEDRP C=CCC[C@H](C)[NH2+]CC1=CC[NH2+]CC1 643520391 352991999 /nfs/dbraw/zinc/99/19/99/352991999.db2.gz ZPPRRNYLLWKEBO-NSHDSACASA-N 2 0 194.322 1.850 20 30 ADEDRP C=CC[C@H](C)[C@@H](C)[NH2+]C[C@H](C)[NH3+] 643528240 352994515 /nfs/dbraw/zinc/99/45/15/352994515.db2.gz FVZCZQJLFZYRPN-LPEHRKFASA-N 2 0 170.300 1.524 20 30 ADEDRP C=CCC[C@H](C)[NH2+]C[C@H](C)[NH3+] 643527192 352994526 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/nfs/dbraw/zinc/48/30/50/409483050.db2.gz SLXFLVVMPBWGHY-UHFFFAOYSA-N 2 0 191.278 1.495 20 30 ADEDRP C=CC[N@H+](C)CC[C@@H]1CC[NH2+]C1 131475871 409485548 /nfs/dbraw/zinc/48/55/48/409485548.db2.gz JLTIKVUWNZRVJX-JTQLQIEISA-N 2 0 168.284 1.104 20 30 ADEDRP C=CC[N@H+](C)CCC1CC[NH2+]CC1 131457425 409486259 /nfs/dbraw/zinc/48/62/59/409486259.db2.gz NEQGBXIMDWLKLS-UHFFFAOYSA-N 2 0 182.311 1.494 20 30 ADEDRP C=CC[N@H+](CC[C@H]1CC[NH2+]C1)C1CC1 131690943 409486631 /nfs/dbraw/zinc/48/66/31/409486631.db2.gz NSZKKDGIQPGFCO-LLVKDONJSA-N 2 0 194.322 1.636 20 30 ADEDRP C=CC[N@H+](C)CCCC1CC[NH2+]CC1 131448252 409487013 /nfs/dbraw/zinc/48/70/13/409487013.db2.gz VBHRXRRXOQJWKD-UHFFFAOYSA-N 2 0 196.338 1.884 20 30 ADEDRP C=CC[N@H+](C)CC[C@@H]1CCC[NH2+]C1 131432405 409487055 /nfs/dbraw/zinc/48/70/55/409487055.db2.gz VZRJVSYCNNNCGP-NSHDSACASA-N 2 0 182.311 1.494 20 30 ADEDRP C=CC[N@H+](C)CC[C@H]1CC[NH2+]C1 131476087 409487129 /nfs/dbraw/zinc/48/71/29/409487129.db2.gz JLTIKVUWNZRVJX-SNVBAGLBSA-N 2 0 168.284 1.104 20 30 ADEDRP C=CC[N@H+](C)CC[C@H]1CCC[NH2+]C1 131432601 409487223 /nfs/dbraw/zinc/48/72/23/409487223.db2.gz VZRJVSYCNNNCGP-LLVKDONJSA-N 2 0 182.311 1.494 20 30 ADEDRP C=CC[N@H+](CC[C@@H]1CC[NH2+]C1)C1CC1 131690732 409487519 /nfs/dbraw/zinc/48/75/19/409487519.db2.gz NSZKKDGIQPGFCO-NSHDSACASA-N 2 0 194.322 1.636 20 30 ADEDRP C=CCC[N@H+]1CCC[C@@H]1C[NH2+]C 133283664 409493935 /nfs/dbraw/zinc/49/39/35/409493935.db2.gz XCJOYSWQZVKRJD-SNVBAGLBSA-N 2 0 168.284 1.246 20 30 ADEDRP C=CCC[N@@H+](C)CC[C@H]([NH3+])C(C)C 133305910 409494047 /nfs/dbraw/zinc/49/40/47/409494047.db2.gz XLVXURNXSPUTNY-NSHDSACASA-N 2 0 184.327 1.868 20 30 ADEDRP C=CC[N@@H+](C)CC[C@H]([NH3+])C(C)C 133298589 409494065 /nfs/dbraw/zinc/49/40/65/409494065.db2.gz QAYOHICCHWJPHS-JTQLQIEISA-N 2 0 170.300 1.478 20 30 ADEDRP C=CCCC[N@H+]1CCC[C@@H]1C[NH2+]C 133280997 409494683 /nfs/dbraw/zinc/49/46/83/409494683.db2.gz AZCWTOMGZCYNHT-LLVKDONJSA-N 2 0 182.311 1.636 20 30 ADEDRP C=CCC[N@@H+](C)CC[C@@H]([NH3+])C(C)C 133305704 409494821 /nfs/dbraw/zinc/49/48/21/409494821.db2.gz XLVXURNXSPUTNY-LLVKDONJSA-N 2 0 184.327 1.868 20 30 ADEDRP C=CC[N@@H+](C)CC[C@@H]([NH3+])C(C)C 133298378 409495562 /nfs/dbraw/zinc/49/55/62/409495562.db2.gz QAYOHICCHWJPHS-SNVBAGLBSA-N 2 0 170.300 1.478 20 30 ADEDRP C=CCCC[N@H+]1CCC[C@H]1C[NH2+]C 133280778 409495910 /nfs/dbraw/zinc/49/59/10/409495910.db2.gz AZCWTOMGZCYNHT-NSHDSACASA-N 2 0 182.311 1.636 20 30 ADEDRP C=CCC[N@H+]1CCC[C@H]1C[NH2+]C 133283450 409495966 /nfs/dbraw/zinc/49/59/66/409495966.db2.gz XCJOYSWQZVKRJD-JTQLQIEISA-N 2 0 168.284 1.246 20 30 ADEDRP C=CCCC[N@H+]1CC[C@@H]([NH3+])C[C@@H]1C 133620480 409498510 /nfs/dbraw/zinc/49/85/10/409498510.db2.gz TZXVLGOYZRJRMM-WDEREUQCSA-N 2 0 182.311 1.764 20 30 ADEDRP C=CCCC[N@H+]1CC[C@H]([NH3+])C[C@@H]1C 133620890 409498573 /nfs/dbraw/zinc/49/85/73/409498573.db2.gz TZXVLGOYZRJRMM-QWRGUYRKSA-N 2 0 182.311 1.764 20 30 ADEDRP C=CCCC[N@H+]1CC[C@@H]([NH3+])C[C@H]1C 133620253 409498714 /nfs/dbraw/zinc/49/87/14/409498714.db2.gz TZXVLGOYZRJRMM-GHMZBOCLSA-N 2 0 182.311 1.764 20 30 ADEDRP C=CCCC[N@H+]1CC[C@H]([NH3+])C[C@H]1C 133620682 409498727 /nfs/dbraw/zinc/49/87/27/409498727.db2.gz TZXVLGOYZRJRMM-MNOVXSKESA-N 2 0 182.311 1.764 20 30 ADEDRP C=CCC[NH2+][C@H]1CN(C2CC2)C[C@@H]1C 658116357 409506766 /nfs/dbraw/zinc/50/67/66/409506766.db2.gz JOMGTXPQUSFZJT-JQWIXIFHSA-N 2 0 194.322 1.635 20 30 ADEDRP C=CCC[NH2+][C@@H]1CN(C2CC2)C[C@@H]1C 658116356 409507272 /nfs/dbraw/zinc/50/72/72/409507272.db2.gz JOMGTXPQUSFZJT-CMPLNLGQSA-N 2 0 194.322 1.635 20 30 ADEDRP C=CCC[NH2+][C@@H]1CN(C2CC2)C[C@H]1C 658116359 409507405 /nfs/dbraw/zinc/50/74/05/409507405.db2.gz JOMGTXPQUSFZJT-ZYHUDNBSSA-N 2 0 194.322 1.635 20 30 ADEDRP C=CCC[NH2+][C@H]1CN(C2CC2)C[C@H]1C 658116358 409507717 /nfs/dbraw/zinc/50/77/17/409507717.db2.gz JOMGTXPQUSFZJT-PWSUYJOCSA-N 2 0 194.322 1.635 20 30 ADEDRP C=CCC[NH2+][C@H]1CC[NH2+]CC1(C)C 300793785 409535703 /nfs/dbraw/zinc/53/57/03/409535703.db2.gz DJMREPSVEYECQL-JTQLQIEISA-N 2 0 182.311 1.540 20 30 ADEDRP C=CCC[NH2+][C@@H]1CC[NH2+]CC1(C)C 300793787 409536376 /nfs/dbraw/zinc/53/63/76/409536376.db2.gz DJMREPSVEYECQL-SNVBAGLBSA-N 2 0 182.311 1.540 20 30 ADEDRP C=CC[N@H+]1C[C@@H]2CCC[C@]2(C[NH3+])C1 306354650 409561721 /nfs/dbraw/zinc/56/17/21/409561721.db2.gz RFEFBRAJEPPIFF-QWRGUYRKSA-N 2 0 180.295 1.233 20 30 ADEDRP C=CCC[NH+]1CCC(C)([NH3+])CC1 306763005 409591390 /nfs/dbraw/zinc/59/13/90/409591390.db2.gz YFJUAGFLPYVBAJ-UHFFFAOYSA-N 2 0 168.284 1.376 20 30 ADEDRP C=CC1CC[NH+](C[C@H]2CC[NH2+]C2)CC1 307208987 409627023 /nfs/dbraw/zinc/62/70/23/409627023.db2.gz KAZTWVKQXBTFRC-LBPRGKRZSA-N 2 0 194.322 1.494 20 30 ADEDRP C=CC1CC[NH+](C[C@@H]2CC[NH2+]C2)CC1 307208986 409627143 /nfs/dbraw/zinc/62/71/43/409627143.db2.gz KAZTWVKQXBTFRC-GFCCVEGCSA-N 2 0 194.322 1.494 20 30 ADEDRP C=CCC[NH2+]CC1([NH3+])CCC1 308163673 409692954 /nfs/dbraw/zinc/69/29/54/409692954.db2.gz SUBACHMWYHTHPS-UHFFFAOYSA-N 2 0 154.257 1.034 20 30 ADEDRP C=CC[C@H]1CCC[N@@H+](CCC[NH2+]C)C1 662299723 409711114 /nfs/dbraw/zinc/71/11/14/409711114.db2.gz WAWJXGMECJECCV-LBPRGKRZSA-N 2 0 196.338 1.884 20 30 ADEDRP C=CC[C@@H]1CCC[N@@H+](CCC[NH2+]C)C1 662299721 409712465 /nfs/dbraw/zinc/71/24/65/409712465.db2.gz WAWJXGMECJECCV-GFCCVEGCSA-N 2 0 196.338 1.884 20 30 ADEDRP C=CCC[N@H+]1C[C@@H]2CCC[C@]2(C[NH3+])C1 308578851 409735574 /nfs/dbraw/zinc/73/55/74/409735574.db2.gz OCBIYTHJBLEUCO-RYUDHWBXSA-N 2 0 194.322 1.623 20 30 ADEDRP C=CCCC[NH+]1CCC(C)([NH3+])CC1 308591943 409741310 /nfs/dbraw/zinc/74/13/10/409741310.db2.gz VYBHVMBQHMIXPG-UHFFFAOYSA-N 2 0 182.311 1.766 20 30 ADEDRP C=CCCC[N@@H+]1CC[C@H]2[NH2+]CC[C@@H]2C1 308620536 409743409 /nfs/dbraw/zinc/74/34/09/409743409.db2.gz VFIFOPUGDYMHIH-VXGBXAGGSA-N 2 0 194.322 1.636 20 30 ADEDRP C=CCCC[N@@H+]1CC[C@@H]2[NH2+]CC[C@@H]2C1 308620528 409744135 /nfs/dbraw/zinc/74/41/35/409744135.db2.gz VFIFOPUGDYMHIH-NEPJUHHUSA-N 2 0 194.322 1.636 20 30 ADEDRP C=CCCC[N@@H+]1CC[C@@H]2[NH2+]CC[C@H]2C1 308620532 409744881 /nfs/dbraw/zinc/74/48/81/409744881.db2.gz VFIFOPUGDYMHIH-RYUDHWBXSA-N 2 0 194.322 1.636 20 30 ADEDRP C=CCCC[N@@H+]1CC[C@H]2[NH2+]CC[C@H]2C1 308620529 409745113 /nfs/dbraw/zinc/74/51/13/409745113.db2.gz VFIFOPUGDYMHIH-NWDGAFQWSA-N 2 0 194.322 1.636 20 30 ADEDRP C=C(CC)C[NH2+][C@H]1CCC[C@@H]([NH3+])C1 313496853 409777088 /nfs/dbraw/zinc/77/70/88/409777088.db2.gz JOKXDZXHWRYLHE-MNOVXSKESA-N 2 0 182.311 1.812 20 30 ADEDRP C=C(CC)C[NH2+][C@@H]1CCC[C@@H]([NH3+])C1 313496851 409778024 /nfs/dbraw/zinc/77/80/24/409778024.db2.gz JOKXDZXHWRYLHE-GHMZBOCLSA-N 2 0 182.311 1.812 20 30 ADEDRP C=C(CC)C[NH2+][C@@H]1CCC[C@@H]1C[NH3+] 313491849 409778500 /nfs/dbraw/zinc/77/85/00/409778500.db2.gz BCZHISGMNOVOFX-GHMZBOCLSA-N 2 0 182.311 1.670 20 30 ADEDRP C=C(CC)C[NH2+][C@@H]1CCC[C@H]1C[NH3+] 313491852 409778610 /nfs/dbraw/zinc/77/86/10/409778610.db2.gz BCZHISGMNOVOFX-WDEREUQCSA-N 2 0 182.311 1.670 20 30 ADEDRP C=C(CC)C[NH2+][C@H]1CCC[C@@H]1C[NH3+] 313491850 409778993 /nfs/dbraw/zinc/77/89/93/409778993.db2.gz BCZHISGMNOVOFX-MNOVXSKESA-N 2 0 182.311 1.670 20 30 ADEDRP C=C(CC)C[NH2+][C@H]1CCC[C@H]1C[NH3+] 313491851 409779032 /nfs/dbraw/zinc/77/90/32/409779032.db2.gz BCZHISGMNOVOFX-QWRGUYRKSA-N 2 0 182.311 1.670 20 30 ADEDRP C=C(CC)C[NH2+][C@@H]1CCC[C@H]([NH3+])C1 313496855 409780564 /nfs/dbraw/zinc/78/05/64/409780564.db2.gz JOKXDZXHWRYLHE-WDEREUQCSA-N 2 0 182.311 1.812 20 30 ADEDRP C=C(CC)C[NH2+][C@H]1CCC[C@H]([NH3+])C1 313496854 409782373 /nfs/dbraw/zinc/78/23/73/409782373.db2.gz JOKXDZXHWRYLHE-QWRGUYRKSA-N 2 0 182.311 1.812 20 30 ADEDRP C=CCCC(C)(C)[NH2+]CCC[NH3+] 663507085 409790644 /nfs/dbraw/zinc/79/06/44/409790644.db2.gz JVDDRJDWKOKYCI-UHFFFAOYSA-N 2 0 170.300 1.670 20 30 ADEDRP C=CCC[N@H+]1CC[C@](C)(C[NH3+])C1 379319971 409826824 /nfs/dbraw/zinc/82/68/24/409826824.db2.gz TZSIZPJAQJEIRO-SNVBAGLBSA-N 2 0 168.284 1.233 20 30 ADEDRP C=CCCC[NH2+]CC1([NH3+])CCC1 379353567 409833205 /nfs/dbraw/zinc/83/32/05/409833205.db2.gz FUYSGMOKMALCJX-UHFFFAOYSA-N 2 0 168.284 1.424 20 30 ADEDRP C=CCC[NH2+][C@H]1CCCCC[C@H]1[NH3+] 665238305 409855690 /nfs/dbraw/zinc/85/56/90/409855690.db2.gz VUIJKMWKZRSUNO-MNOVXSKESA-N 2 0 182.311 1.812 20 30 ADEDRP C=CCC[NH2+][C@H]1CC[NH2+]CC[C@H]1C 665237896 409852147 /nfs/dbraw/zinc/85/21/47/409852147.db2.gz LWVRHFBNUWJFSO-MNOVXSKESA-N 2 0 182.311 1.540 20 30 ADEDRP C=CCC[NH2+][C@H](C)C[C@H](C)[NH3+] 665237842 409852466 /nfs/dbraw/zinc/85/24/66/409852466.db2.gz LABLTKZNFGCULT-DTWKUNHWSA-N 2 0 156.273 1.278 20 30 ADEDRP C=CCC[NH2+]C1C[C@@H]2CC[C@H](C1)[NH2+]2 665237756 409852586 /nfs/dbraw/zinc/85/25/86/409852586.db2.gz JELVXOPXQGJFAM-ZACCUICWSA-N 2 0 180.295 1.435 20 30 ADEDRP C=CCC[NH2+][C@H](CC)[C@@H]1CCC[NH2+]1 665237942 409852618 /nfs/dbraw/zinc/85/26/18/409852618.db2.gz MPVAPRSDVNOLAX-MNOVXSKESA-N 2 0 182.311 1.683 20 30 ADEDRP C=CCC[NH2+][C@@H](C)C[C@H](C)[NH3+] 665237843 409852653 /nfs/dbraw/zinc/85/26/53/409852653.db2.gz LABLTKZNFGCULT-IUCAKERBSA-N 2 0 156.273 1.278 20 30 ADEDRP C=CCC[NH2+][C@@H]1CC[NH2+]CC[C@@H]1C 665237898 409852909 /nfs/dbraw/zinc/85/29/09/409852909.db2.gz LWVRHFBNUWJFSO-WDEREUQCSA-N 2 0 182.311 1.540 20 30 ADEDRP C=CCC[NH2+][C@@H](C)C[C@@H](C)[NH3+] 665237841 409852940 /nfs/dbraw/zinc/85/29/40/409852940.db2.gz LABLTKZNFGCULT-BDAKNGLRSA-N 2 0 156.273 1.278 20 30 ADEDRP C=CCC[NH2+][C@H]1CCC[C@@H]1[NH3+] 665238027 409853528 /nfs/dbraw/zinc/85/35/28/409853528.db2.gz OQJJFEUNDIVTEP-IUCAKERBSA-N 2 0 154.257 1.032 20 30 ADEDRP C=CCC[NH2+][C@@H]1CCC[C@@H]1[NH3+] 665238026 409853684 /nfs/dbraw/zinc/85/36/84/409853684.db2.gz OQJJFEUNDIVTEP-DTWKUNHWSA-N 2 0 154.257 1.032 20 30 ADEDRP C=CCC[NH2+][C@@H]1CC[NH2+]CC[C@H]1C 665237895 409853706 /nfs/dbraw/zinc/85/37/06/409853706.db2.gz LWVRHFBNUWJFSO-GHMZBOCLSA-N 2 0 182.311 1.540 20 30 ADEDRP C=CCC[NH2+][C@H]1CC[NH2+]CC[C@@H]1C 665237897 409853750 /nfs/dbraw/zinc/85/37/50/409853750.db2.gz LWVRHFBNUWJFSO-QWRGUYRKSA-N 2 0 182.311 1.540 20 30 ADEDRP C=CCC[NH2+][C@H](C)C[C@@H](C)[NH3+] 665237844 409853943 /nfs/dbraw/zinc/85/39/43/409853943.db2.gz LABLTKZNFGCULT-RKDXNWHRSA-N 2 0 156.273 1.278 20 30 ADEDRP C=CCC[NH2+][C@@H](CC)[C@@H]1CCC[NH2+]1 665237943 409854172 /nfs/dbraw/zinc/85/41/72/409854172.db2.gz MPVAPRSDVNOLAX-QWRGUYRKSA-N 2 0 182.311 1.683 20 30 ADEDRP C=CCC[NH2+][C@@H]1CCC[C@H]1[NH3+] 665238028 409854457 /nfs/dbraw/zinc/85/44/57/409854457.db2.gz OQJJFEUNDIVTEP-RKDXNWHRSA-N 2 0 154.257 1.032 20 30 ADEDRP C=CCC[NH2+][C@H]1CCC[C@H]1[NH3+] 665238025 409854615 /nfs/dbraw/zinc/85/46/15/409854615.db2.gz OQJJFEUNDIVTEP-BDAKNGLRSA-N 2 0 154.257 1.032 20 30 ADEDRP C=CCC[NH2+][C@@H]1CCCCC[C@@H]1[NH3+] 665238307 409855589 /nfs/dbraw/zinc/85/55/89/409855589.db2.gz VUIJKMWKZRSUNO-WDEREUQCSA-N 2 0 182.311 1.812 20 30 ADEDRP C=CCC[NH2+][C@@H]1CCCCC[C@H]1[NH3+] 665238304 409856382 /nfs/dbraw/zinc/85/63/82/409856382.db2.gz VUIJKMWKZRSUNO-GHMZBOCLSA-N 2 0 182.311 1.812 20 30 ADEDRP C=CCC[NH2+]C1CCC(C[NH3+])CC1 665238349 409856587 /nfs/dbraw/zinc/85/65/87/409856587.db2.gz WQFXODCNHOKNJY-UHFFFAOYSA-N 2 0 182.311 1.670 20 30 ADEDRP C=CC1CC[NH+](CCC[NH2+]C)CC1 379619095 409856720 /nfs/dbraw/zinc/85/67/20/409856720.db2.gz CFJCGPSNJZIDET-UHFFFAOYSA-N 2 0 182.311 1.494 20 30 ADEDRP C=CCC[NH2+][C@H]1CCCCC[C@@H]1[NH3+] 665238306 409858148 /nfs/dbraw/zinc/85/81/48/409858148.db2.gz VUIJKMWKZRSUNO-QWRGUYRKSA-N 2 0 182.311 1.812 20 30 ADEDRP C=CC[C@@H](C)[C@@H](C)[NH2+][C@H]1CC[NH2+]C1 665243573 409861996 /nfs/dbraw/zinc/86/19/96/409861996.db2.gz MZQYDZWPCNNVJW-MXWKQRLJSA-N 2 0 182.311 1.539 20 30 ADEDRP C=CC[C@@H](C)[C@H](C)[NH2+][C@H]1CC[NH2+]C1 665243575 409862489 /nfs/dbraw/zinc/86/24/89/409862489.db2.gz MZQYDZWPCNNVJW-VWYCJHECSA-N 2 0 182.311 1.539 20 30 ADEDRP C=CC(C)(C)C[NH2+][C@H]1CCC[C@@H]1C[NH3+] 385068432 409925820 /nfs/dbraw/zinc/92/58/20/409925820.db2.gz VWCMRBVLGMRISF-MNOVXSKESA-N 2 0 196.338 1.916 20 30 ADEDRP C=CC(C)(C)C[NH2+][C@H]1CCC[C@H]1C[NH3+] 385068434 409924373 /nfs/dbraw/zinc/92/43/73/409924373.db2.gz VWCMRBVLGMRISF-QWRGUYRKSA-N 2 0 196.338 1.916 20 30 ADEDRP C=CC(C)(C)C[NH2+][C@@H]1CCC[C@@H]1C[NH3+] 385068430 409924588 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STPFULMQMHLNCV-QWRGUYRKSA-N 2 0 182.311 1.670 20 30 ADEDRP C=CCCC[NH2+][C@H]1CCC[C@@H]1C[NH3+] 388654487 409960725 /nfs/dbraw/zinc/96/07/25/409960725.db2.gz STPFULMQMHLNCV-MNOVXSKESA-N 2 0 182.311 1.670 20 30 ADEDRP C=CCCC[NH2+][C@@H]1CCC[C@@H]1C[NH3+] 388654484 409960824 /nfs/dbraw/zinc/96/08/24/409960824.db2.gz STPFULMQMHLNCV-GHMZBOCLSA-N 2 0 182.311 1.670 20 30 ADEDRP C=CCCC[NH2+][C@@H]1CCC[C@H]1C[NH3+] 388654522 409961143 /nfs/dbraw/zinc/96/11/43/409961143.db2.gz STPFULMQMHLNCV-WDEREUQCSA-N 2 0 182.311 1.670 20 30 ADEDRP C=CCCC[N@@H+]1CC[C@@]2(CC[NH2+]C2)C1 388933904 409965207 /nfs/dbraw/zinc/96/52/07/409965207.db2.gz VAOPKJBNOASHOX-GFCCVEGCSA-N 2 0 194.322 1.638 20 30 ADEDRP C=CCCC[N@@H+]1CC[C@]2(CC[NH2+]C2)C1 388933906 409966714 /nfs/dbraw/zinc/96/67/14/409966714.db2.gz VAOPKJBNOASHOX-LBPRGKRZSA-N 2 0 194.322 1.638 20 30 ADEDRP C=CCC[N@@H+](C1CC[NH2+]CC1)C1CC1 389890489 409974362 /nfs/dbraw/zinc/97/43/62/409974362.db2.gz VPXPRXPUBNTLGW-UHFFFAOYSA-N 2 0 194.322 1.779 20 30 ADEDRP 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ICRWODMPEVSGFG-MXWKQRLJSA-N 2 0 182.311 1.668 20 30 ADEDRP C=CCC[C@H](C)[NH2+]C[C@H]1C[C@@H]([NH3+])C1 873249078 631008436 /nfs/dbraw/zinc/00/84/36/631008436.db2.gz ICRWODMPEVSGFG-GARJFASQSA-N 2 0 182.311 1.668 20 30 ADEDRP C=CCCC[NH2+][C@H]1CC[NH2+]C1(C)C 925654101 631046490 /nfs/dbraw/zinc/04/64/90/631046490.db2.gz PTBQLXONDVAMIP-JTQLQIEISA-N 2 0 182.311 1.683 20 30 ADEDRP C=CCCC[NH2+][C@@H]1CC[NH2+]C1(C)C 925654102 631047394 /nfs/dbraw/zinc/04/73/94/631047394.db2.gz PTBQLXONDVAMIP-SNVBAGLBSA-N 2 0 182.311 1.683 20 30 ADEDRP C=CC(C)(C)C[NH2+][C@@H]1CC[NH2+]C1(C)C 925684102 631047646 /nfs/dbraw/zinc/04/76/46/631047646.db2.gz ZRPSZRPNLCBSPX-SNVBAGLBSA-N 2 0 196.338 1.929 20 30 ADEDRP C=CC(C)(C)C[NH2+][C@H]1CC[NH2+]C1(C)C 925684101 631048348 /nfs/dbraw/zinc/04/83/48/631048348.db2.gz ZRPSZRPNLCBSPX-JTQLQIEISA-N 2 0 196.338 1.929 20 30 ADEDRP C=CCC[NH2+][C@H]1CC[NH2+]C1(C)C 925711278 631050555 /nfs/dbraw/zinc/05/05/55/631050555.db2.gz ZERYYZJYCSMXIA-VIFPVBQESA-N 2 0 168.284 1.293 20 30 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C=CC(C)(C)C[NH2+][C@H]1C[C@H]([NH3+])C1(C)C 405281534 1224343529 /nfs/dbraw/zinc/34/35/29/1224343529.db2.gz CFMMVUHJIWZJQZ-UWVGGRQHSA-N 2 0 196.338 1.914 20 30 ADEDRP C=CC(C)(C)C[NH2+][C@@H]1C[C@@H]([NH3+])C1(C)C 405281533 1224343653 /nfs/dbraw/zinc/34/36/53/1224343653.db2.gz CFMMVUHJIWZJQZ-NXEZZACHSA-N 2 0 196.338 1.914 20 30 ADEDRP CC#CCC[NH2+][C@@H]1C[C@@H]([NH3+])C12CCC2 405394776 1224344144 /nfs/dbraw/zinc/34/41/44/1224344144.db2.gz HUYUMKBUIYZPIW-GHMZBOCLSA-N 2 0 192.306 1.259 20 30 ADEDRP C=C(C)C[NH2+][C@@H]1C[C@@H]([NH3+])C1(C)C 405400157 1224344242 /nfs/dbraw/zinc/34/42/42/1224344242.db2.gz PSAAWWUJBHSZNV-RKDXNWHRSA-N 2 0 168.284 1.278 20 30 ADEDRP CC#CCC[NH2+][C@H]1C[C@H]([NH3+])C12CCC2 405394778 1224344339 /nfs/dbraw/zinc/34/43/39/1224344339.db2.gz HUYUMKBUIYZPIW-QWRGUYRKSA-N 2 0 192.306 1.259 20 30 ADEDRP C=C(C)C[NH2+][C@H]1C[C@@H]([NH3+])C1(C)C 405400150 1224344372 /nfs/dbraw/zinc/34/43/72/1224344372.db2.gz PSAAWWUJBHSZNV-BDAKNGLRSA-N 2 0 168.284 1.278 20 30 ADEDRP 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