smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name NC(=O)C[N@H+](CC[NH3+])C1CCCC1 42428506 582501875 /nfs/dbraw/zinc/50/18/75/582501875.db2.gz MQCOSXKJLZNPIZ-UHFFFAOYSA-N 2 2 185.271 -0.325 20 0 ABADLP NC(=O)C[N@@H+](CC[NH3+])C1CCCC1 42428506 582501877 /nfs/dbraw/zinc/50/18/77/582501877.db2.gz MQCOSXKJLZNPIZ-UHFFFAOYSA-N 2 2 185.271 -0.325 20 0 ABADLP C[C@H]1CN(C(=O)C[NH+](C)C)CC[N@@H+]1C 748353968 582515954 /nfs/dbraw/zinc/51/59/54/582515954.db2.gz OPBCACZVGMQGPR-VIFPVBQESA-N 2 2 199.298 -0.290 20 0 ABADLP C[C@H]1CN(C(=O)C[NH+](C)C)CC[N@H+]1C 748353968 582515956 /nfs/dbraw/zinc/51/59/56/582515956.db2.gz OPBCACZVGMQGPR-VIFPVBQESA-N 2 2 199.298 -0.290 20 0 ABADLP C[C@@H]1CN(C(=O)C[NH+](C)C)CC[N@@H+]1C 748353966 582516392 /nfs/dbraw/zinc/51/63/92/582516392.db2.gz OPBCACZVGMQGPR-SECBINFHSA-N 2 2 199.298 -0.290 20 0 ABADLP C[C@@H]1CN(C(=O)C[NH+](C)C)CC[N@H+]1C 748353966 582516395 /nfs/dbraw/zinc/51/63/95/582516395.db2.gz OPBCACZVGMQGPR-SECBINFHSA-N 2 2 199.298 -0.290 20 0 ABADLP CCC(=O)NC1CC[NH+](CC[NH3+])CC1 82491393 582533471 /nfs/dbraw/zinc/53/34/71/582533471.db2.gz ZPCAUFFOLXYTQL-UHFFFAOYSA-N 2 2 199.298 -0.064 20 0 ABADLP C[N@H+](CCO)C[C@@H]([NH3+])CC(F)F 903872031 582628986 /nfs/dbraw/zinc/62/89/86/582628986.db2.gz BIXBEYICNPVBBJ-LURJTMIESA-N 2 2 182.214 -0.107 20 0 ABADLP C[N@@H+](CCO)C[C@@H]([NH3+])CC(F)F 903872031 582628987 /nfs/dbraw/zinc/62/89/87/582628987.db2.gz BIXBEYICNPVBBJ-LURJTMIESA-N 2 2 182.214 -0.107 20 0 ABADLP [NH3+]CC[N@H+](CCO)CCOC1CC1 903448868 582624843 /nfs/dbraw/zinc/62/48/43/582624843.db2.gz MABFKSOYRWPOHE-UHFFFAOYSA-N 2 2 188.271 -0.582 20 0 ABADLP [NH3+]CC[N@@H+](CCO)CCOC1CC1 903448868 582624844 /nfs/dbraw/zinc/62/48/44/582624844.db2.gz MABFKSOYRWPOHE-UHFFFAOYSA-N 2 2 188.271 -0.582 20 0 ABADLP C1=CCN(C[C@H]2CC[NH2+]C2)[NH2+]C1 903487976 582625248 /nfs/dbraw/zinc/62/52/48/582625248.db2.gz POOHDFCCZOVQOZ-VIFPVBQESA-N 2 2 167.256 -0.028 20 0 ABADLP [NH3+]CCOCCN1CC=CC[NH2+]1 903489718 582625397 /nfs/dbraw/zinc/62/53/97/582625397.db2.gz YVKQWNUJRQVLAU-UHFFFAOYSA-N 2 2 171.244 -0.662 20 0 ABADLP C1=CCN(C[C@@H]2CC[NH2+]C2)[NH2+]C1 903487975 582625331 /nfs/dbraw/zinc/62/53/31/582625331.db2.gz POOHDFCCZOVQOZ-SECBINFHSA-N 2 2 167.256 -0.028 20 0 ABADLP C[NH2+]CCCN1CC=CC[NH2+]1 903489390 582625743 /nfs/dbraw/zinc/62/57/43/582625743.db2.gz QQUAEPVWQNTFME-UHFFFAOYSA-N 2 2 155.245 -0.028 20 0 ABADLP C[N@H+](CCO)C[C@H]([NH3+])CC(F)F 903872032 582628124 /nfs/dbraw/zinc/62/81/24/582628124.db2.gz BIXBEYICNPVBBJ-ZCFIWIBFSA-N 2 2 182.214 -0.107 20 0 ABADLP C[N@@H+](CCO)C[C@H]([NH3+])CC(F)F 903872032 582628126 /nfs/dbraw/zinc/62/81/26/582628126.db2.gz BIXBEYICNPVBBJ-ZCFIWIBFSA-N 2 2 182.214 -0.107 20 0 ABADLP C[N@H+](CC(N)=O)C[C@]1(C)CCC[NH2+]C1 904306730 582634402 /nfs/dbraw/zinc/63/44/02/582634402.db2.gz DLJGPSIWYKIXCP-SNVBAGLBSA-N 2 2 199.298 -0.207 20 0 ABADLP C[N@@H+](CC(N)=O)C[C@]1(C)CCC[NH2+]C1 904306730 582634403 /nfs/dbraw/zinc/63/44/03/582634403.db2.gz DLJGPSIWYKIXCP-SNVBAGLBSA-N 2 2 199.298 -0.207 20 0 ABADLP C[N@H+](CC(N)=O)C[C@@]1(C)CCC[NH2+]C1 904306729 582634874 /nfs/dbraw/zinc/63/48/74/582634874.db2.gz DLJGPSIWYKIXCP-JTQLQIEISA-N 2 2 199.298 -0.207 20 0 ABADLP C[N@@H+](CC(N)=O)C[C@@]1(C)CCC[NH2+]C1 904306729 582634877 /nfs/dbraw/zinc/63/48/77/582634877.db2.gz DLJGPSIWYKIXCP-JTQLQIEISA-N 2 2 199.298 -0.207 20 0 ABADLP COC(=O)[C@@H](C)[NH2+]C1CC(C[NH3+])C1 904369459 582635605 /nfs/dbraw/zinc/63/56/05/582635605.db2.gz WYDRYIHCTOSULH-JECWYVHBSA-N 2 2 186.255 -0.125 20 0 ABADLP NCC(F)(F)C[NH2+]C1CC(C[NH3+])C1 904355397 582636367 /nfs/dbraw/zinc/63/63/67/582636367.db2.gz NBQFCXSAOYIYKR-UHFFFAOYSA-N 2 2 193.241 -0.093 20 0 ABADLP [NH3+]C1(C[NH2+]Cc2cc[nH]n2)CC1 904449334 582639046 /nfs/dbraw/zinc/63/90/46/582639046.db2.gz JDVQJWZVCGLIRT-UHFFFAOYSA-N 2 2 166.228 -0.009 20 0 ABADLP CC[C@@H](O)C[NH2+]CC[N@H+](C)CCO 905489674 582650008 /nfs/dbraw/zinc/65/00/08/582650008.db2.gz MDCHTSNYPYJZQJ-SECBINFHSA-N 2 2 190.287 -0.729 20 0 ABADLP CC[C@@H](O)C[NH2+]CC[N@@H+](C)CCO 905489674 582650009 /nfs/dbraw/zinc/65/00/09/582650009.db2.gz MDCHTSNYPYJZQJ-SECBINFHSA-N 2 2 190.287 -0.729 20 0 ABADLP CC[C@H](O)C[NH2+]CC[N@H+](C)CCO 905489690 582650257 /nfs/dbraw/zinc/65/02/57/582650257.db2.gz MDCHTSNYPYJZQJ-VIFPVBQESA-N 2 2 190.287 -0.729 20 0 ABADLP CC[C@H](O)C[NH2+]CC[N@@H+](C)CCO 905489690 582650260 /nfs/dbraw/zinc/65/02/60/582650260.db2.gz MDCHTSNYPYJZQJ-VIFPVBQESA-N 2 2 190.287 -0.729 20 0 ABADLP [NH3+][C@H]1C[C@H]([NH2+]C[C@]23C[NH2+]C[C@H]2C3)C1 906518454 582655990 /nfs/dbraw/zinc/65/59/90/582655990.db2.gz NYVKIWCDZJVVKC-KYXWUPHJSA-N 3 2 181.283 -0.325 20 0 ABADLP [NH3+][C@H]1C[C@H]([NH2+]C[C@@]23C[NH2+]C[C@@H]2C3)C1 906518453 582656123 /nfs/dbraw/zinc/65/61/23/582656123.db2.gz NYVKIWCDZJVVKC-AATLWQCWSA-N 3 2 181.283 -0.325 20 0 ABADLP C[NH+]1CCN(CC(F)(F)C[NH3+])CC1 213693395 582669738 /nfs/dbraw/zinc/66/97/38/582669738.db2.gz YZWNFGOGEIRVHC-UHFFFAOYSA-N 2 2 193.241 -0.172 20 0 ABADLP C[N@@H+]1CCC[C@H]1C[C@H]([NH3+])C(N)=O 215264124 582674605 /nfs/dbraw/zinc/67/46/05/582674605.db2.gz OTTYKFQHSLLQSW-BQBZGAKWSA-N 2 2 171.244 -0.717 20 0 ABADLP C[N@H+]1CCC[C@H]1C[C@H]([NH3+])C(N)=O 215264124 582674608 /nfs/dbraw/zinc/67/46/08/582674608.db2.gz OTTYKFQHSLLQSW-BQBZGAKWSA-N 2 2 171.244 -0.717 20 0 ABADLP Cn1c[nH+]cc1CO[NH+]=C(N)CCO 780124840 582876085 /nfs/dbraw/zinc/87/60/85/582876085.db2.gz GGDNXCIFWYFOGY-UHFFFAOYSA-N 2 2 198.226 -0.199 20 0 ABADLP Cn1c[nH+]cc1CNC(=O)C[NH+](C)C 811588811 582966715 /nfs/dbraw/zinc/96/67/15/582966715.db2.gz XGNKXCBPHIRBNW-UHFFFAOYSA-N 2 2 196.254 -0.402 20 0 ABADLP C[NH+](C)CCNC(=O)Cc1[nH]cc[nH+]1 816817222 582990097 /nfs/dbraw/zinc/99/00/97/582990097.db2.gz WKRXXQZRABNLOV-UHFFFAOYSA-N 2 2 196.254 -0.370 20 0 ABADLP [NH3+][C@@H]1C[C@@H]1C(=O)NCc1c[nH+]c[nH]1 818218051 583004957 /nfs/dbraw/zinc/00/49/57/583004957.db2.gz XTVOZMMEDIHVNE-NKWVEPMBSA-N 2 2 180.211 -0.627 20 0 ABADLP [NH3+][C@@H]1C[C@@H]1C(=O)NCc1c[nH]c[nH+]1 818218051 583004959 /nfs/dbraw/zinc/00/49/59/583004959.db2.gz XTVOZMMEDIHVNE-NKWVEPMBSA-N 2 2 180.211 -0.627 20 0 ABADLP CO[C@@H]1COC[C@H]1[NH2+]Cc1c[nH+]c[nH]1 830101965 583066451 /nfs/dbraw/zinc/06/64/51/583066451.db2.gz BYNGVIGRHZZUCN-RKDXNWHRSA-N 2 2 197.238 -0.087 20 0 ABADLP [NH3+][C@@H]1C[C@@H]1C(=O)NCCc1[nH]cc[nH+]1 831921792 583076313 /nfs/dbraw/zinc/07/63/13/583076313.db2.gz VVMVWNGVRGJSKM-NKWVEPMBSA-N 2 2 194.238 -0.584 20 0 ABADLP Cc1[nH]c(C(=O)N[C@@H](C)C[NH3+])c[nH+]1 834610890 583086619 /nfs/dbraw/zinc/08/66/19/583086619.db2.gz OBHUTFSPKXFCDM-YFKPBYRVSA-N 2 2 182.227 -0.205 20 0 ABADLP COCCC[N@H+](CC[NH3+])CCO 843368148 583132947 /nfs/dbraw/zinc/13/29/47/583132947.db2.gz NOFIYLIYNWEDBO-UHFFFAOYSA-N 2 2 176.260 -0.724 20 0 ABADLP COCCC[N@@H+](CC[NH3+])CCO 843368148 583132951 /nfs/dbraw/zinc/13/29/51/583132951.db2.gz NOFIYLIYNWEDBO-UHFFFAOYSA-N 2 2 176.260 -0.724 20 0 ABADLP [NH3+]CC[N@H+](CCO)CCCF 843368728 583133080 /nfs/dbraw/zinc/13/30/80/583133080.db2.gz ZFVQHPUHZMUPHK-UHFFFAOYSA-N 2 2 164.224 -0.401 20 0 ABADLP [NH3+]CC[N@@H+](CCO)CCCF 843368728 583133084 /nfs/dbraw/zinc/13/30/84/583133084.db2.gz ZFVQHPUHZMUPHK-UHFFFAOYSA-N 2 2 164.224 -0.401 20 0 ABADLP [NH3+]CCOCC[N@@H+]1CC[C@@H]2C[NH2+]C[C@@H]21 843386685 583133272 /nfs/dbraw/zinc/13/32/72/583133272.db2.gz BMHQSHIUWBDWRZ-ZJUUUORDSA-N 3 2 199.298 -0.745 20 0 ABADLP [NH3+]CCOCC[N@H+]1CC[C@@H]2C[NH2+]C[C@@H]21 843386685 583133273 /nfs/dbraw/zinc/13/32/73/583133273.db2.gz BMHQSHIUWBDWRZ-ZJUUUORDSA-N 3 2 199.298 -0.745 20 0 ABADLP CN(C)C(=[NH2+])NCCn1cc[nH+]c1 848981377 583171662 /nfs/dbraw/zinc/17/16/62/583171662.db2.gz KALHVNVDUKMOLJ-UHFFFAOYSA-N 2 2 181.243 -0.031 20 0 ABADLP [NH2+]=C(NCC[NH+]1CCC1)N1CCC1 849014686 583175273 /nfs/dbraw/zinc/17/52/73/583175273.db2.gz PVKNTWCAAUNFHW-UHFFFAOYSA-N 2 2 182.271 -0.078 20 0 ABADLP C[C@H]1CN(C)C(=O)C[N@@H+]1CCC[NH3+] 108338776 583179827 /nfs/dbraw/zinc/17/98/27/583179827.db2.gz XMNBCJUTVNERLU-QMMMGPOBSA-N 2 2 185.271 -0.502 20 0 ABADLP C[C@H]1CN(C)C(=O)C[N@H+]1CCC[NH3+] 108338776 583179830 /nfs/dbraw/zinc/17/98/30/583179830.db2.gz XMNBCJUTVNERLU-QMMMGPOBSA-N 2 2 185.271 -0.502 20 0 ABADLP C[C@@H]1CN(C)C(=O)C[N@@H+]1CCC[NH3+] 108338773 583180230 /nfs/dbraw/zinc/18/02/30/583180230.db2.gz XMNBCJUTVNERLU-MRVPVSSYSA-N 2 2 185.271 -0.502 20 0 ABADLP C[C@@H]1CN(C)C(=O)C[N@H+]1CCC[NH3+] 108338773 583180232 /nfs/dbraw/zinc/18/02/32/583180232.db2.gz XMNBCJUTVNERLU-MRVPVSSYSA-N 2 2 185.271 -0.502 20 0 ABADLP CC[NH2+]CC(=O)N(C)Cc1c[nH+]c[nH]1 852900340 583214764 /nfs/dbraw/zinc/21/47/64/583214764.db2.gz VVCMYNDEYKYGTH-UHFFFAOYSA-N 2 2 196.254 -0.022 20 0 ABADLP CC[NH2+]CC(=O)N(C)Cc1c[nH]c[nH+]1 852900340 583214767 /nfs/dbraw/zinc/21/47/67/583214767.db2.gz VVCMYNDEYKYGTH-UHFFFAOYSA-N 2 2 196.254 -0.022 20 0 ABADLP Cn1ccc(C[N@H+](CC[NH3+])CCO)c1 863642373 583312147 /nfs/dbraw/zinc/31/21/47/583312147.db2.gz ZWHTUVXEFGKTTM-UHFFFAOYSA-N 2 2 197.282 -0.222 20 0 ABADLP Cn1ccc(C[N@@H+](CC[NH3+])CCO)c1 863642373 583312148 /nfs/dbraw/zinc/31/21/48/583312148.db2.gz ZWHTUVXEFGKTTM-UHFFFAOYSA-N 2 2 197.282 -0.222 20 0 ABADLP CC(C)[NH2+]CC(=O)N1CC[NH+](C)CC1 19817286 583370390 /nfs/dbraw/zinc/37/03/90/583370390.db2.gz QNSYSMJRBOJREG-UHFFFAOYSA-N 2 2 199.298 -0.242 20 0 ABADLP C[C@@H](CC(N)=O)[NH2+][C@@H]1CC[N@H+](C)C1 129354744 583447745 /nfs/dbraw/zinc/44/77/45/583447745.db2.gz HJVVPTLHPYORBX-JGVFFNPUSA-N 2 2 185.271 -0.456 20 0 ABADLP C[C@@H](CC(N)=O)[NH2+][C@@H]1CC[N@@H+](C)C1 129354744 583447749 /nfs/dbraw/zinc/44/77/49/583447749.db2.gz HJVVPTLHPYORBX-JGVFFNPUSA-N 2 2 185.271 -0.456 20 0 ABADLP C[C@H](CC(N)=O)[NH2+][C@@H]1CC[N@H+](C)C1 129354942 583447988 /nfs/dbraw/zinc/44/79/88/583447988.db2.gz HJVVPTLHPYORBX-HTQZYQBOSA-N 2 2 185.271 -0.456 20 0 ABADLP C[C@H](CC(N)=O)[NH2+][C@@H]1CC[N@@H+](C)C1 129354942 583447990 /nfs/dbraw/zinc/44/79/90/583447990.db2.gz HJVVPTLHPYORBX-HTQZYQBOSA-N 2 2 185.271 -0.456 20 0 ABADLP C[C@@H](CC(N)=O)[NH2+][C@H]1CC[N@H+](C)C1 129355163 583448307 /nfs/dbraw/zinc/44/83/07/583448307.db2.gz HJVVPTLHPYORBX-YUMQZZPRSA-N 2 2 185.271 -0.456 20 0 ABADLP C[C@@H](CC(N)=O)[NH2+][C@H]1CC[N@@H+](C)C1 129355163 583448309 /nfs/dbraw/zinc/44/83/09/583448309.db2.gz HJVVPTLHPYORBX-YUMQZZPRSA-N 2 2 185.271 -0.456 20 0 ABADLP [NH3+]CC[N@H+](CCO)CCc1cn[nH]c1 883425096 583465384 /nfs/dbraw/zinc/46/53/84/583465384.db2.gz LKHJYWCIPSUYOF-UHFFFAOYSA-N 2 2 198.270 -0.795 20 0 ABADLP [NH3+]CC[N@@H+](CCO)CCc1cn[nH]c1 883425096 583465387 /nfs/dbraw/zinc/46/53/87/583465387.db2.gz LKHJYWCIPSUYOF-UHFFFAOYSA-N 2 2 198.270 -0.795 20 0 ABADLP [NH3+]CC[N@@H+]1CCc2ncncc2C1 883461704 583466685 /nfs/dbraw/zinc/46/66/85/583466685.db2.gz BIFAHLFHYMNJMF-UHFFFAOYSA-N 2 2 178.239 -0.207 20 0 ABADLP [NH3+]CC[N@H+]1CCc2ncncc2C1 883461704 583466689 /nfs/dbraw/zinc/46/66/89/583466689.db2.gz BIFAHLFHYMNJMF-UHFFFAOYSA-N 2 2 178.239 -0.207 20 0 ABADLP CNC(=O)CC[N@H+](C)C[C@@H]1CCC[NH2+]1 220369840 583500646 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50243975 171156030 /nfs/dbraw/zinc/15/60/30/171156030.db2.gz SZWICIBWLANFEA-MRVPVSSYSA-N 2 2 185.271 -0.502 20 0 ABADLP CN(C)C(=O)CC[N@H+]1CC[C@@H]([NH3+])C1 50243975 171156032 /nfs/dbraw/zinc/15/60/32/171156032.db2.gz SZWICIBWLANFEA-MRVPVSSYSA-N 2 2 185.271 -0.502 20 0 ABADLP [NH3+]CCC(=O)NCCCn1cc[nH+]c1 20506336 171174828 /nfs/dbraw/zinc/17/48/28/171174828.db2.gz UUYDLLOJECGVLJ-UHFFFAOYSA-N 2 2 196.254 -0.262 20 0 ABADLP CN1CC([N@H+](C)C2CC[NH2+]CC2)C1 261508214 171187925 /nfs/dbraw/zinc/18/79/25/171187925.db2.gz QLQHUHRCTFNXCR-UHFFFAOYSA-N 2 2 183.299 -0.016 20 0 ABADLP CN1CC([N@@H+](C)C2CC[NH2+]CC2)C1 261508214 171187926 /nfs/dbraw/zinc/18/79/26/171187926.db2.gz QLQHUHRCTFNXCR-UHFFFAOYSA-N 2 2 183.299 -0.016 20 0 ABADLP CNC(=O)C[N@@H+]1CC[C@@H]([NH3+])C[C@@H]1C 168976766 344341660 /nfs/dbraw/zinc/34/16/60/344341660.db2.gz MINCTDLJTKWXPV-JGVFFNPUSA-N 2 2 185.271 -0.456 20 0 ABADLP CNC(=O)C[N@H+]1CC[C@@H]([NH3+])C[C@@H]1C 168976766 344341662 /nfs/dbraw/zinc/34/16/62/344341662.db2.gz 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307514899 346085224 /nfs/dbraw/zinc/08/52/24/346085224.db2.gz OWSORXIAYXWAQZ-UHFFFAOYSA-N 2 2 168.200 -0.134 20 0 ABADLP Cc1[nH+]c[nH]c1CNC(=O)[C@@H](C)[NH3+] 307541234 346101232 /nfs/dbraw/zinc/10/12/32/346101232.db2.gz XKXJQGXKGKGCJA-RXMQYKEDSA-N 2 2 182.227 -0.318 20 0 ABADLP C[C@H]([NH3+])C[N@H+]1CCC[C@H]1C(=O)N(C)C 336290874 346452542 /nfs/dbraw/zinc/45/25/42/346452542.db2.gz VJQWZNKGYUHTRQ-IUCAKERBSA-N 2 2 199.298 -0.114 20 0 ABADLP C[C@H](C(N)=O)[N@@H+]1C[C@H]2CCC[C@@]2([NH3+])C1 621784656 347234521 /nfs/dbraw/zinc/23/45/21/347234521.db2.gz SBSKUBRSMPZUPB-NQMVMOMDSA-N 2 2 197.282 -0.327 20 0 ABADLP C[C@H](C(N)=O)[N@H+]1C[C@H]2CCC[C@@]2([NH3+])C1 621784656 347234523 /nfs/dbraw/zinc/23/45/23/347234523.db2.gz SBSKUBRSMPZUPB-NQMVMOMDSA-N 2 2 197.282 -0.327 20 0 ABADLP CC(C)C[NH2+][C@H]1C[NH2+]CC[C@@H]1O 536953263 325669403 /nfs/dbraw/zinc/66/94/03/325669403.db2.gz GTLULMIWCQCLPK-IUCAKERBSA-N 2 2 172.272 -0.045 20 0 ABADLP C[N@H+](CC[NH3+])[C@@H]1CCOC1 20439824 343073224 /nfs/dbraw/zinc/07/32/24/343073224.db2.gz ZRBUJNHYTQVDQE-SSDOTTSWSA-N 2 2 144.218 -0.334 20 0 ABADLP C[N@@H+](CC[NH3+])[C@@H]1CCOC1 20439824 343073225 /nfs/dbraw/zinc/07/32/25/343073225.db2.gz ZRBUJNHYTQVDQE-SSDOTTSWSA-N 2 2 144.218 -0.334 20 0 ABADLP C[N@H+](CC[NH3+])[C@H]1CCOC1 20439827 343073445 /nfs/dbraw/zinc/07/34/45/343073445.db2.gz ZRBUJNHYTQVDQE-ZETCQYMHSA-N 2 2 144.218 -0.334 20 0 ABADLP C[N@@H+](CC[NH3+])[C@H]1CCOC1 20439827 343073447 /nfs/dbraw/zinc/07/34/47/343073447.db2.gz ZRBUJNHYTQVDQE-ZETCQYMHSA-N 2 2 144.218 -0.334 20 0 ABADLP O=C1C[NH2+][C@@H]2CC[NH2+]C[C@@H]12 25878443 343087238 /nfs/dbraw/zinc/08/72/38/343087238.db2.gz ZWPFFBFDJCYVHE-PHDIDXHHSA-N 2 2 140.186 -0.863 20 0 ABADLP O=C1C[NH2+][C@H]2CC[NH2+]C[C@@H]12 25878444 343087274 /nfs/dbraw/zinc/08/72/74/343087274.db2.gz ZWPFFBFDJCYVHE-RITPCOANSA-N 2 2 140.186 -0.863 20 0 ABADLP O=C1C[NH2+][C@H]2CC[NH2+]C[C@H]12 25878442 343087276 /nfs/dbraw/zinc/08/72/76/343087276.db2.gz ZWPFFBFDJCYVHE-WDSKDSINSA-N 2 2 140.186 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C[C@H]([NH3+])C[N@@H+]1CCC[C@@H](O)C1 113652453 343760008 /nfs/dbraw/zinc/76/00/08/343760008.db2.gz FOHWCNYIABKWSM-JGVFFNPUSA-N 2 2 158.245 -0.210 20 0 ABADLP C[C@H]([NH3+])C[N@H+]1CCC[C@@H](O)C1 113652453 343760010 /nfs/dbraw/zinc/76/00/10/343760010.db2.gz FOHWCNYIABKWSM-JGVFFNPUSA-N 2 2 158.245 -0.210 20 0 ABADLP COC(=O)C[N@@H+]1C[C@H](C[NH3+])C[C@@H]1C 126918858 343800164 /nfs/dbraw/zinc/80/01/64/343800164.db2.gz DKEFMMNVHOXXAI-YUMQZZPRSA-N 2 2 186.255 -0.172 20 0 ABADLP COC(=O)C[N@H+]1C[C@H](C[NH3+])C[C@@H]1C 126918858 343800166 /nfs/dbraw/zinc/80/01/66/343800166.db2.gz DKEFMMNVHOXXAI-YUMQZZPRSA-N 2 2 186.255 -0.172 20 0 ABADLP COC(=O)C[N@@H+]1C[C@@H](C[NH3+])C[C@@H]1C 126918460 343800268 /nfs/dbraw/zinc/80/02/68/343800268.db2.gz DKEFMMNVHOXXAI-JGVFFNPUSA-N 2 2 186.255 -0.172 20 0 ABADLP COC(=O)C[N@H+]1C[C@@H](C[NH3+])C[C@@H]1C 126918460 343800270 /nfs/dbraw/zinc/80/02/70/343800270.db2.gz DKEFMMNVHOXXAI-JGVFFNPUSA-N 2 2 186.255 -0.172 20 0 ABADLP COC(=O)C[N@@H+]1C[C@@H](C[NH3+])C[C@H]1C 126918243 343800289 /nfs/dbraw/zinc/80/02/89/343800289.db2.gz DKEFMMNVHOXXAI-HTQZYQBOSA-N 2 2 186.255 -0.172 20 0 ABADLP COC(=O)C[N@H+]1C[C@@H](C[NH3+])C[C@H]1C 126918243 343800293 /nfs/dbraw/zinc/80/02/93/343800293.db2.gz DKEFMMNVHOXXAI-HTQZYQBOSA-N 2 2 186.255 -0.172 20 0 ABADLP C[C@@H]1C[C@@H](C[NH3+])C[N@@H+]1[C@@H]1CCOC1=O 126967929 343801515 /nfs/dbraw/zinc/80/15/15/343801515.db2.gz XBSYOMKSGOZSQG-HRDYMLBCSA-N 2 2 198.266 -0.029 20 0 ABADLP C[C@@H]1C[C@H](C[NH3+])C[N@@H+]1[C@@H]1CCOC1=O 126967494 343801609 /nfs/dbraw/zinc/80/16/09/343801609.db2.gz XBSYOMKSGOZSQG-IWSPIJDZSA-N 2 2 198.266 -0.029 20 0 ABADLP C[C@@H]1C[C@H](C[NH3+])C[N@H+]1[C@@H]1CCOC1=O 126967494 343801613 /nfs/dbraw/zinc/80/16/13/343801613.db2.gz XBSYOMKSGOZSQG-IWSPIJDZSA-N 2 2 198.266 -0.029 20 0 ABADLP Cn1c[nH+]cc1CN1CC[C@H]([NH3+])C1 130773047 343875200 /nfs/dbraw/zinc/87/52/00/343875200.db2.gz AGIQENBTYHVFBC-QMMMGPOBSA-N 2 2 180.255 -0.047 20 0 ABADLP CC[C@H](O)C[N@@H+]1CC[C@@H]([NH3+])C1 130837278 343875906 /nfs/dbraw/zinc/87/59/06/343875906.db2.gz GBLCFJZAZUWMLP-SFYZADRCSA-N 2 2 158.245 -0.210 20 0 ABADLP CC[C@H](O)C[N@H+]1CC[C@@H]([NH3+])C1 130837278 343875908 /nfs/dbraw/zinc/87/59/08/343875908.db2.gz GBLCFJZAZUWMLP-SFYZADRCSA-N 2 2 158.245 -0.210 20 0 ABADLP OCC[N@@H+]1CC[C@H]2CC[C@@H](C1)[NH2+]2 132395042 343897746 /nfs/dbraw/zinc/89/77/46/343897746.db2.gz FNNPCEVUIUSFRV-BDAKNGLRSA-N 2 2 170.256 -0.195 20 0 ABADLP OCC[N@H+]1CC[C@H]2CC[C@@H](C1)[NH2+]2 132395042 343897747 /nfs/dbraw/zinc/89/77/47/343897747.db2.gz FNNPCEVUIUSFRV-BDAKNGLRSA-N 2 2 170.256 -0.195 20 0 ABADLP CC[NH+]1CCN(C(=O)C[NH+](C)C)CC1 147133441 344043244 /nfs/dbraw/zinc/04/32/44/344043244.db2.gz DBFANYJYRZMVMI-UHFFFAOYSA-N 2 2 199.298 -0.288 20 0 ABADLP C[N@@H+]1C[C@@H](O)C[C@@H]1C[NH3+] 147568484 344044276 /nfs/dbraw/zinc/04/42/76/344044276.db2.gz ZPOXBKJTQMEVHK-RITPCOANSA-N 2 2 130.191 -0.990 20 0 ABADLP C[N@H+]1C[C@@H](O)C[C@@H]1C[NH3+] 147568484 344044278 /nfs/dbraw/zinc/04/42/78/344044278.db2.gz ZPOXBKJTQMEVHK-RITPCOANSA-N 2 2 130.191 -0.990 20 0 ABADLP C[N@@H+]1C[C@H](O)C[C@@H]1C[NH3+] 147568247 344044537 /nfs/dbraw/zinc/04/45/37/344044537.db2.gz ZPOXBKJTQMEVHK-PHDIDXHHSA-N 2 2 130.191 -0.990 20 0 ABADLP C[N@H+]1C[C@H](O)C[C@@H]1C[NH3+] 147568247 344044538 /nfs/dbraw/zinc/04/45/38/344044538.db2.gz ZPOXBKJTQMEVHK-PHDIDXHHSA-N 2 2 130.191 -0.990 20 0 ABADLP C[NH2+][C@H]1CC[N@H+](C[C@@H](C)O)C1 150202371 344078283 /nfs/dbraw/zinc/07/82/83/344078283.db2.gz GXNQGYWQJGSIST-SFYZADRCSA-N 2 2 158.245 -0.339 20 0 ABADLP C[NH2+][C@H]1CC[N@@H+](C[C@@H](C)O)C1 150202371 344078285 /nfs/dbraw/zinc/07/82/85/344078285.db2.gz GXNQGYWQJGSIST-SFYZADRCSA-N 2 2 158.245 -0.339 20 0 ABADLP C[NH2+][C@H]1CC[N@H+](C[C@H](C)O)C1 150202171 344078398 /nfs/dbraw/zinc/07/83/98/344078398.db2.gz GXNQGYWQJGSIST-YUMQZZPRSA-N 2 2 158.245 -0.339 20 0 ABADLP C[NH2+][C@H]1CC[N@@H+](C[C@H](C)O)C1 150202171 344078400 /nfs/dbraw/zinc/07/84/00/344078400.db2.gz GXNQGYWQJGSIST-YUMQZZPRSA-N 2 2 158.245 -0.339 20 0 ABADLP C[C@H]1C[C@H]([NH3+])CC[N@@H+]1CC(N)=O 168952931 344341003 /nfs/dbraw/zinc/34/10/03/344341003.db2.gz RYUCKFCINJKEGD-NKWVEPMBSA-N 2 2 171.244 -0.717 20 0 ABADLP C[C@H]1C[C@H]([NH3+])CC[N@H+]1CC(N)=O 168952931 344341005 /nfs/dbraw/zinc/34/10/05/344341005.db2.gz RYUCKFCINJKEGD-NKWVEPMBSA-N 2 2 171.244 -0.717 20 0 ABADLP C[C@H]1C[C@@H]([NH3+])CC[N@@H+]1CC(N)=O 168953112 344341128 /nfs/dbraw/zinc/34/11/28/344341128.db2.gz RYUCKFCINJKEGD-BQBZGAKWSA-N 2 2 171.244 -0.717 20 0 ABADLP C[C@H]1C[C@@H]([NH3+])CC[N@H+]1CC(N)=O 168953112 344341131 /nfs/dbraw/zinc/34/11/31/344341131.db2.gz RYUCKFCINJKEGD-BQBZGAKWSA-N 2 2 171.244 -0.717 20 0 ABADLP CNC(=O)C[N@@H+]1CC[C@@H]([NH3+])C[C@H]1C 168976673 344341430 /nfs/dbraw/zinc/34/14/30/344341430.db2.gz MINCTDLJTKWXPV-HTQZYQBOSA-N 2 2 185.271 -0.456 20 0 ABADLP CNC(=O)C[N@H+]1CC[C@@H]([NH3+])C[C@H]1C 168976673 344341433 /nfs/dbraw/zinc/34/14/33/344341433.db2.gz MINCTDLJTKWXPV-HTQZYQBOSA-N 2 2 185.271 -0.456 20 0 ABADLP CNC(=O)C[N@@H+]1CC[C@H]([NH3+])C[C@@H]1C 168976948 344341643 /nfs/dbraw/zinc/34/16/43/344341643.db2.gz MINCTDLJTKWXPV-YUMQZZPRSA-N 2 2 185.271 -0.456 20 0 ABADLP CNC(=O)C[N@H+]1CC[C@H]([NH3+])C[C@@H]1C 168976948 344341644 /nfs/dbraw/zinc/34/16/44/344341644.db2.gz MINCTDLJTKWXPV-YUMQZZPRSA-N 2 2 185.271 -0.456 20 0 ABADLP CNC(=O)C[N@@H+]1CC[C@H]([NH3+])C[C@H]1C 168976855 344341681 /nfs/dbraw/zinc/34/16/81/344341681.db2.gz MINCTDLJTKWXPV-SFYZADRCSA-N 2 2 185.271 -0.456 20 0 ABADLP CNC(=O)C[N@H+]1CC[C@H]([NH3+])C[C@H]1C 168976855 344341682 /nfs/dbraw/zinc/34/16/82/344341682.db2.gz MINCTDLJTKWXPV-SFYZADRCSA-N 2 2 185.271 -0.456 20 0 ABADLP C[C@@H]([NH3+])[C@H]1C[N@H+](CCO)CCO1 169171838 344347723 /nfs/dbraw/zinc/34/77/23/344347723.db2.gz NPWGEDOTMJYKML-HTQZYQBOSA-N 2 2 174.244 -0.973 20 0 ABADLP C[C@@H]([NH3+])[C@H]1C[N@@H+](CCO)CCO1 169171838 344347724 /nfs/dbraw/zinc/34/77/24/344347724.db2.gz NPWGEDOTMJYKML-HTQZYQBOSA-N 2 2 174.244 -0.973 20 0 ABADLP C[C@H](O)C[N@@H+]1CCO[C@H]([C@@H](C)[NH3+])C1 169185527 344347850 /nfs/dbraw/zinc/34/78/50/344347850.db2.gz GFPXMXRCLNPJKF-YIZRAAEISA-N 2 2 188.271 -0.585 20 0 ABADLP C[C@H](O)C[N@H+]1CCO[C@H]([C@@H](C)[NH3+])C1 169185527 344347852 /nfs/dbraw/zinc/34/78/52/344347852.db2.gz GFPXMXRCLNPJKF-YIZRAAEISA-N 2 2 188.271 -0.585 20 0 ABADLP C[C@H]([NH3+])[C@@H]1C[N@H+](CCO)CCO1 169171599 344347898 /nfs/dbraw/zinc/34/78/98/344347898.db2.gz NPWGEDOTMJYKML-YUMQZZPRSA-N 2 2 174.244 -0.973 20 0 ABADLP C[C@H]([NH3+])[C@@H]1C[N@@H+](CCO)CCO1 169171599 344347900 /nfs/dbraw/zinc/34/79/00/344347900.db2.gz NPWGEDOTMJYKML-YUMQZZPRSA-N 2 2 174.244 -0.973 20 0 ABADLP C[C@H]([NH3+])[C@H]1C[N@H+](CCO)CCO1 169171760 344347918 /nfs/dbraw/zinc/34/79/18/344347918.db2.gz NPWGEDOTMJYKML-JGVFFNPUSA-N 2 2 174.244 -0.973 20 0 ABADLP C[C@H]([NH3+])[C@H]1C[N@@H+](CCO)CCO1 169171760 344347920 /nfs/dbraw/zinc/34/79/20/344347920.db2.gz NPWGEDOTMJYKML-JGVFFNPUSA-N 2 2 174.244 -0.973 20 0 ABADLP [NH3+]C[C@H]1C[NH2+]CC1(F)F 213579631 344381668 /nfs/dbraw/zinc/38/16/68/344381668.db2.gz NUVBUCRMXBSVHV-BYPYZUCNSA-N 2 2 136.145 -0.200 20 0 ABADLP [NH3+]C[C@@H]1C[NH2+]CC1(F)F 213579687 344381706 /nfs/dbraw/zinc/38/17/06/344381706.db2.gz NUVBUCRMXBSVHV-SCSAIBSYSA-N 2 2 136.145 -0.200 20 0 ABADLP COC(=O)C[C@H]1CCC[N@@H+]1CC[NH3+] 213895599 344382010 /nfs/dbraw/zinc/38/20/10/344382010.db2.gz AXBOKVWLPFNLNQ-MRVPVSSYSA-N 2 2 186.255 -0.027 20 0 ABADLP COC(=O)C[C@H]1CCC[N@H+]1CC[NH3+] 213895599 344382012 /nfs/dbraw/zinc/38/20/12/344382012.db2.gz AXBOKVWLPFNLNQ-MRVPVSSYSA-N 2 2 186.255 -0.027 20 0 ABADLP CC(C)([NH3+])C[N@@H+]1CCNC(=O)CC1 216335190 344396694 /nfs/dbraw/zinc/39/66/94/344396694.db2.gz PDUOSRPYKLBPJZ-UHFFFAOYSA-N 2 2 185.271 -0.454 20 0 ABADLP CC(C)([NH3+])C[N@H+]1CCNC(=O)CC1 216335190 344396696 /nfs/dbraw/zinc/39/66/96/344396696.db2.gz PDUOSRPYKLBPJZ-UHFFFAOYSA-N 2 2 185.271 -0.454 20 0 ABADLP [NH3+]C[C@H]1C[N@@H+]([C@@H]2CCOC2)CCO1 216452730 344397438 /nfs/dbraw/zinc/39/74/38/344397438.db2.gz SLDQMONPMBKKHY-BDAKNGLRSA-N 2 2 186.255 -0.565 20 0 ABADLP [NH3+]C[C@H]1C[N@H+]([C@@H]2CCOC2)CCO1 216452730 344397440 /nfs/dbraw/zinc/39/74/40/344397440.db2.gz SLDQMONPMBKKHY-BDAKNGLRSA-N 2 2 186.255 -0.565 20 0 ABADLP C[C@H](O)C[N@@H+]1CCC[C@@H]([NH3+])C1 217531930 344403050 /nfs/dbraw/zinc/40/30/50/344403050.db2.gz VXFRUJUTCFORHU-JGVFFNPUSA-N 2 2 158.245 -0.210 20 0 ABADLP C[C@H](O)C[N@H+]1CCC[C@@H]([NH3+])C1 217531930 344403053 /nfs/dbraw/zinc/40/30/53/344403053.db2.gz VXFRUJUTCFORHU-JGVFFNPUSA-N 2 2 158.245 -0.210 20 0 ABADLP CNC(=O)[C@H]1CCC[N@H+](CC[NH3+])C1 219158562 344420537 /nfs/dbraw/zinc/42/05/37/344420537.db2.gz IGXTWYNDZHIRNH-QMMMGPOBSA-N 2 2 185.271 -0.597 20 0 ABADLP CNC(=O)[C@H]1CCC[N@@H+](CC[NH3+])C1 219158562 344420539 /nfs/dbraw/zinc/42/05/39/344420539.db2.gz IGXTWYNDZHIRNH-QMMMGPOBSA-N 2 2 185.271 -0.597 20 0 ABADLP CNC(=O)C[N@@H+]1CCC[C@@H](C)[C@@H]1C[NH3+] 221455366 344443224 /nfs/dbraw/zinc/44/32/24/344443224.db2.gz YBVBTKYEGXSEGS-BDAKNGLRSA-N 2 2 199.298 -0.208 20 0 ABADLP CNC(=O)C[N@H+]1CCC[C@@H](C)[C@@H]1C[NH3+] 221455366 344443227 /nfs/dbraw/zinc/44/32/27/344443227.db2.gz YBVBTKYEGXSEGS-BDAKNGLRSA-N 2 2 199.298 -0.208 20 0 ABADLP CNC(=O)C[N@@H+]1CCC[C@H](C)[C@@H]1C[NH3+] 221455416 344443263 /nfs/dbraw/zinc/44/32/63/344443263.db2.gz YBVBTKYEGXSEGS-IUCAKERBSA-N 2 2 199.298 -0.208 20 0 ABADLP CNC(=O)C[N@H+]1CCC[C@H](C)[C@@H]1C[NH3+] 221455416 344443266 /nfs/dbraw/zinc/44/32/66/344443266.db2.gz YBVBTKYEGXSEGS-IUCAKERBSA-N 2 2 199.298 -0.208 20 0 ABADLP C[C@H]([NH3+])C[N@@H+]1CCC[C@@H]1C(N)=O 222796911 344454204 /nfs/dbraw/zinc/45/42/04/344454204.db2.gz INMAIINKUKPYIS-NKWVEPMBSA-N 2 2 171.244 -0.717 20 0 ABADLP C[C@H]([NH3+])C[N@H+]1CCC[C@@H]1C(N)=O 222796911 344454205 /nfs/dbraw/zinc/45/42/05/344454205.db2.gz INMAIINKUKPYIS-NKWVEPMBSA-N 2 2 171.244 -0.717 20 0 ABADLP CNC(=O)[C@H]1CCCC[N@@H+]1C[C@@H](C)[NH3+] 222807539 344454367 /nfs/dbraw/zinc/45/43/67/344454367.db2.gz NHGGEJTWZKFDEF-RKDXNWHRSA-N 2 2 199.298 -0.066 20 0 ABADLP CNC(=O)[C@H]1CCCC[N@H+]1C[C@@H](C)[NH3+] 222807539 344454371 /nfs/dbraw/zinc/45/43/71/344454371.db2.gz NHGGEJTWZKFDEF-RKDXNWHRSA-N 2 2 199.298 -0.066 20 0 ABADLP CNC(=O)C1CC[NH+](C[C@@H](C)[NH3+])CC1 222802926 344454506 /nfs/dbraw/zinc/45/45/06/344454506.db2.gz RKZJCQDKRPBICF-MRVPVSSYSA-N 2 2 199.298 -0.208 20 0 ABADLP C[C@@H]([NH3+])C[N@@H+]1CCC[C@@H]1C(N)=O 222796848 344454530 /nfs/dbraw/zinc/45/45/30/344454530.db2.gz INMAIINKUKPYIS-RNFRBKRXSA-N 2 2 171.244 -0.717 20 0 ABADLP C[C@@H]([NH3+])C[N@H+]1CCC[C@@H]1C(N)=O 222796848 344454532 /nfs/dbraw/zinc/45/45/32/344454532.db2.gz INMAIINKUKPYIS-RNFRBKRXSA-N 2 2 171.244 -0.717 20 0 ABADLP CNC(=O)[C@@H]1CCCC[N@@H+]1C[C@@H](C)[NH3+] 222807483 344454549 /nfs/dbraw/zinc/45/45/49/344454549.db2.gz NHGGEJTWZKFDEF-BDAKNGLRSA-N 2 2 199.298 -0.066 20 0 ABADLP CNC(=O)[C@@H]1CCCC[N@H+]1C[C@@H](C)[NH3+] 222807483 344454551 /nfs/dbraw/zinc/45/45/51/344454551.db2.gz NHGGEJTWZKFDEF-BDAKNGLRSA-N 2 2 199.298 -0.066 20 0 ABADLP CNC(=O)C1CC[NH+](C[C@H](C)[NH3+])CC1 222802993 344454557 /nfs/dbraw/zinc/45/45/57/344454557.db2.gz RKZJCQDKRPBICF-QMMMGPOBSA-N 2 2 199.298 -0.208 20 0 ABADLP CC(=O)N[C@H]1CC[N@@H+](C[C@@H](C)[NH3+])C1 222843425 344454827 /nfs/dbraw/zinc/45/48/27/344454827.db2.gz KYGKSMRFRPNTHD-APPZFPTMSA-N 2 2 185.271 -0.456 20 0 ABADLP CC(=O)N[C@H]1CC[N@H+](C[C@@H](C)[NH3+])C1 222843425 344454828 /nfs/dbraw/zinc/45/48/28/344454828.db2.gz KYGKSMRFRPNTHD-APPZFPTMSA-N 2 2 185.271 -0.456 20 0 ABADLP CC(=O)N[C@@H]1CC[N@@H+](C[C@@H](C)[NH3+])C1 222843358 344454910 /nfs/dbraw/zinc/45/49/10/344454910.db2.gz KYGKSMRFRPNTHD-VXNVDRBHSA-N 2 2 185.271 -0.456 20 0 ABADLP CC(=O)N[C@@H]1CC[N@H+](C[C@@H](C)[NH3+])C1 222843358 344454911 /nfs/dbraw/zinc/45/49/11/344454911.db2.gz KYGKSMRFRPNTHD-VXNVDRBHSA-N 2 2 185.271 -0.456 20 0 ABADLP COC(=O)[C@@H](C)[N@@H+]1CC[C@@H](C[NH3+])C1 224229923 344467370 /nfs/dbraw/zinc/46/73/70/344467370.db2.gz FWOZSOACAGWXFG-SFYZADRCSA-N 2 2 186.255 -0.172 20 0 ABADLP COC(=O)[C@@H](C)[N@H+]1CC[C@@H](C[NH3+])C1 224229923 344467372 /nfs/dbraw/zinc/46/73/72/344467372.db2.gz FWOZSOACAGWXFG-SFYZADRCSA-N 2 2 186.255 -0.172 20 0 ABADLP COC(=O)[C@H](C)[N@@H+]1CC[C@@H](C[NH3+])C1 224229975 344467452 /nfs/dbraw/zinc/46/74/52/344467452.db2.gz FWOZSOACAGWXFG-YUMQZZPRSA-N 2 2 186.255 -0.172 20 0 ABADLP COC(=O)[C@H](C)[N@H+]1CC[C@@H](C[NH3+])C1 224229975 344467455 /nfs/dbraw/zinc/46/74/55/344467455.db2.gz FWOZSOACAGWXFG-YUMQZZPRSA-N 2 2 186.255 -0.172 20 0 ABADLP C[C@H]1C[N@H+](C)CCN1C(=O)C1([NH3+])CC1 226401326 344501810 /nfs/dbraw/zinc/50/18/10/344501810.db2.gz MFVMAVSPCHDXQW-QMMMGPOBSA-N 2 2 197.282 -0.360 20 0 ABADLP C[C@H]1C[N@@H+](C)CCN1C(=O)C1([NH3+])CC1 226401326 344501811 /nfs/dbraw/zinc/50/18/11/344501811.db2.gz MFVMAVSPCHDXQW-QMMMGPOBSA-N 2 2 197.282 -0.360 20 0 ABADLP C[C@@H]1C[N@H+](C)CCN1C(=O)C1([NH3+])CC1 226401319 344501980 /nfs/dbraw/zinc/50/19/80/344501980.db2.gz MFVMAVSPCHDXQW-MRVPVSSYSA-N 2 2 197.282 -0.360 20 0 ABADLP C[C@@H]1C[N@@H+](C)CCN1C(=O)C1([NH3+])CC1 226401319 344501981 /nfs/dbraw/zinc/50/19/81/344501981.db2.gz MFVMAVSPCHDXQW-MRVPVSSYSA-N 2 2 197.282 -0.360 20 0 ABADLP C[N@@H+]1CCN(CC2CC2)[C@@H](C[NH3+])C1 226610094 344508024 /nfs/dbraw/zinc/50/80/24/344508024.db2.gz VASQEJMHFSSEFA-JTQLQIEISA-N 2 2 183.299 -0.029 20 0 ABADLP C[N@H+]1CCN(CC2CC2)[C@@H](C[NH3+])C1 226610094 344508026 /nfs/dbraw/zinc/50/80/26/344508026.db2.gz VASQEJMHFSSEFA-JTQLQIEISA-N 2 2 183.299 -0.029 20 0 ABADLP CNC(=O)C[N@@H+]1CC[C@@H]([NH3+])[C@@H](C)C1 227071937 344521762 /nfs/dbraw/zinc/52/17/62/344521762.db2.gz WSFIQHOYRCTADQ-JGVFFNPUSA-N 2 2 185.271 -0.599 20 0 ABADLP CNC(=O)C[N@H+]1CC[C@@H]([NH3+])[C@@H](C)C1 227071937 344521764 /nfs/dbraw/zinc/52/17/64/344521764.db2.gz WSFIQHOYRCTADQ-JGVFFNPUSA-N 2 2 185.271 -0.599 20 0 ABADLP CN(Cc1[nH]cc[nH+]1)C(=O)C[NH+](C)C 227227681 344526131 /nfs/dbraw/zinc/52/61/31/344526131.db2.gz UAZBEKMZWJIWBU-UHFFFAOYSA-N 2 2 196.254 -0.070 20 0 ABADLP C[NH2+][C@@H]1CC[N@H+](C[C@@H](C)O)C1 227670837 344543954 /nfs/dbraw/zinc/54/39/54/344543954.db2.gz GXNQGYWQJGSIST-HTQZYQBOSA-N 2 2 158.245 -0.339 20 0 ABADLP C[NH2+][C@@H]1CC[N@@H+](C[C@@H](C)O)C1 227670837 344543955 /nfs/dbraw/zinc/54/39/55/344543955.db2.gz GXNQGYWQJGSIST-HTQZYQBOSA-N 2 2 158.245 -0.339 20 0 ABADLP C[C@H](O)C[N@@H+]1CCO[C@@H]([C@@H](C)[NH3+])C1 227722134 344545412 /nfs/dbraw/zinc/54/54/12/344545412.db2.gz GFPXMXRCLNPJKF-DJLDLDEBSA-N 2 2 188.271 -0.585 20 0 ABADLP C[C@H](O)C[N@H+]1CCO[C@@H]([C@@H](C)[NH3+])C1 227722134 344545414 /nfs/dbraw/zinc/54/54/14/344545414.db2.gz GFPXMXRCLNPJKF-DJLDLDEBSA-N 2 2 188.271 -0.585 20 0 ABADLP Cn1nccc1CC[N@@H+]1CC[C@H]([NH3+])C1 230774506 344643111 /nfs/dbraw/zinc/64/31/11/344643111.db2.gz YJMPSARSWKIEFQ-VIFPVBQESA-N 2 2 194.282 -0.004 20 0 ABADLP Cn1nccc1CC[N@H+]1CC[C@H]([NH3+])C1 230774506 344643113 /nfs/dbraw/zinc/64/31/13/344643113.db2.gz YJMPSARSWKIEFQ-VIFPVBQESA-N 2 2 194.282 -0.004 20 0 ABADLP Cn1nccc1CC[N@@H+]1CC[C@@H]([NH3+])C1 230774504 344643194 /nfs/dbraw/zinc/64/31/94/344643194.db2.gz YJMPSARSWKIEFQ-SECBINFHSA-N 2 2 194.282 -0.004 20 0 ABADLP Cn1nccc1CC[N@H+]1CC[C@@H]([NH3+])C1 230774504 344643197 /nfs/dbraw/zinc/64/31/97/344643197.db2.gz YJMPSARSWKIEFQ-SECBINFHSA-N 2 2 194.282 -0.004 20 0 ABADLP C[NH2+][C@@H]1CC[N@@H+](C[C@H](C)O)C1 234415367 344720283 /nfs/dbraw/zinc/72/02/83/344720283.db2.gz GXNQGYWQJGSIST-JGVFFNPUSA-N 2 2 158.245 -0.339 20 0 ABADLP C[C@H](O)C[N@H+](C)[C@H]1CC[NH2+]C1 235549782 344754146 /nfs/dbraw/zinc/75/41/46/344754146.db2.gz AFUXJPUQHNSMKF-YUMQZZPRSA-N 2 2 158.245 -0.339 20 0 ABADLP C[C@H](O)C[N@@H+](C)[C@H]1CC[NH2+]C1 235549782 344754148 /nfs/dbraw/zinc/75/41/48/344754148.db2.gz AFUXJPUQHNSMKF-YUMQZZPRSA-N 2 2 158.245 -0.339 20 0 ABADLP C[C@H](O)C[N@@H+]1CCO[C@@H]([C@H](C)[NH3+])C1 235566124 344755735 /nfs/dbraw/zinc/75/57/35/344755735.db2.gz GFPXMXRCLNPJKF-XHNCKOQMSA-N 2 2 188.271 -0.585 20 0 ABADLP C[C@H](O)C[N@H+]1CCO[C@@H]([C@H](C)[NH3+])C1 235566124 344755736 /nfs/dbraw/zinc/75/57/36/344755736.db2.gz GFPXMXRCLNPJKF-XHNCKOQMSA-N 2 2 188.271 -0.585 20 0 ABADLP C[C@H](O)C[N@@H+]1CCO[C@H]([C@H](C)[NH3+])C1 235566178 344755946 /nfs/dbraw/zinc/75/59/46/344755946.db2.gz GFPXMXRCLNPJKF-CIUDSAMLSA-N 2 2 188.271 -0.585 20 0 ABADLP C[C@H](O)C[N@H+]1CCO[C@H]([C@H](C)[NH3+])C1 235566178 344755949 /nfs/dbraw/zinc/75/59/49/344755949.db2.gz GFPXMXRCLNPJKF-CIUDSAMLSA-N 2 2 188.271 -0.585 20 0 ABADLP C[C@H]1[NH2+]CC[C@@H]1[N@H+](C)CCO 238851120 344823307 /nfs/dbraw/zinc/82/33/07/344823307.db2.gz FFMPHJUVKNEKNV-SFYZADRCSA-N 2 2 158.245 -0.339 20 0 ABADLP C[C@H]1[NH2+]CC[C@H]1[N@H+](C)CCO 238851118 344823378 /nfs/dbraw/zinc/82/33/78/344823378.db2.gz FFMPHJUVKNEKNV-HTQZYQBOSA-N 2 2 158.245 -0.339 20 0 ABADLP C[C@H]1[NH2+]CC[C@H]1[N@@H+](C)CCO 238851118 344823381 /nfs/dbraw/zinc/82/33/81/344823381.db2.gz FFMPHJUVKNEKNV-HTQZYQBOSA-N 2 2 158.245 -0.339 20 0 ABADLP C[NH2+]C[C@@H]1CC[N@@H+]([C@H]2CCOC2=O)C1 250780523 344840812 /nfs/dbraw/zinc/84/08/12/344840812.db2.gz XQBYJNLEIIOJJD-IUCAKERBSA-N 2 2 198.266 -0.157 20 0 ABADLP C[NH2+]C[C@@H]1CC[N@H+]([C@H]2CCOC2=O)C1 250780523 344840813 /nfs/dbraw/zinc/84/08/13/344840813.db2.gz XQBYJNLEIIOJJD-IUCAKERBSA-N 2 2 198.266 -0.157 20 0 ABADLP C[NH2+]C[C@H]1CC[N@@H+]([C@H]2CCOC2=O)C1 250780520 344840994 /nfs/dbraw/zinc/84/09/94/344840994.db2.gz XQBYJNLEIIOJJD-BDAKNGLRSA-N 2 2 198.266 -0.157 20 0 ABADLP C[NH2+]C[C@H]1CC[N@H+]([C@H]2CCOC2=O)C1 250780520 344840996 /nfs/dbraw/zinc/84/09/96/344840996.db2.gz XQBYJNLEIIOJJD-BDAKNGLRSA-N 2 2 198.266 -0.157 20 0 ABADLP [NH3+]C[C@@H]1CC[N@@H+]([C@H]2CCOC2=O)C1 250837714 344842544 /nfs/dbraw/zinc/84/25/44/344842544.db2.gz LDMIIWSNXFIQQR-YUMQZZPRSA-N 2 2 184.239 -0.418 20 0 ABADLP [NH3+]C[C@@H]1CC[N@H+]([C@H]2CCOC2=O)C1 250837714 344842545 /nfs/dbraw/zinc/84/25/45/344842545.db2.gz LDMIIWSNXFIQQR-YUMQZZPRSA-N 2 2 184.239 -0.418 20 0 ABADLP [NH3+]C[C@H]1CC[N@@H+]([C@H]2CCOC2=O)C1 250837713 344842548 /nfs/dbraw/zinc/84/25/48/344842548.db2.gz LDMIIWSNXFIQQR-SFYZADRCSA-N 2 2 184.239 -0.418 20 0 ABADLP [NH3+]C[C@H]1CC[N@H+]([C@H]2CCOC2=O)C1 250837713 344842550 /nfs/dbraw/zinc/84/25/50/344842550.db2.gz LDMIIWSNXFIQQR-SFYZADRCSA-N 2 2 184.239 -0.418 20 0 ABADLP [NH3+]C[C@H]1C[N@@H+]([C@H]2CCOC2)CCO1 250870847 344842750 /nfs/dbraw/zinc/84/27/50/344842750.db2.gz SLDQMONPMBKKHY-IUCAKERBSA-N 2 2 186.255 -0.565 20 0 ABADLP [NH3+]C[C@H]1C[N@H+]([C@H]2CCOC2)CCO1 250870847 344842753 /nfs/dbraw/zinc/84/27/53/344842753.db2.gz SLDQMONPMBKKHY-IUCAKERBSA-N 2 2 186.255 -0.565 20 0 ABADLP [NH3+]C[C@@H]1CCC[N@@H+]([C@H]2CCOC2=O)C1 250982122 344843532 /nfs/dbraw/zinc/84/35/32/344843532.db2.gz BKZQYCKTVFDOPN-IUCAKERBSA-N 2 2 198.266 -0.027 20 0 ABADLP [NH3+]C[C@@H]1CCC[N@H+]([C@H]2CCOC2=O)C1 250982122 344843534 /nfs/dbraw/zinc/84/35/34/344843534.db2.gz BKZQYCKTVFDOPN-IUCAKERBSA-N 2 2 198.266 -0.027 20 0 ABADLP [NH3+]C[C@H]1CCC[N@@H+]([C@H]2CCOC2=O)C1 250982119 344843633 /nfs/dbraw/zinc/84/36/33/344843633.db2.gz BKZQYCKTVFDOPN-BDAKNGLRSA-N 2 2 198.266 -0.027 20 0 ABADLP [NH3+]C[C@H]1CCC[N@H+]([C@H]2CCOC2=O)C1 250982119 344843635 /nfs/dbraw/zinc/84/36/35/344843635.db2.gz BKZQYCKTVFDOPN-BDAKNGLRSA-N 2 2 198.266 -0.027 20 0 ABADLP CC[C@@H]1C[N@H+](CC(N)=O)CC[C@H]1[NH3+] 251569931 344858412 /nfs/dbraw/zinc/85/84/12/344858412.db2.gz BVRWUGWVEHJRMO-HTQZYQBOSA-N 2 2 185.271 -0.469 20 0 ABADLP CC[C@@H]1C[N@@H+](CC(N)=O)CC[C@H]1[NH3+] 251569931 344858415 /nfs/dbraw/zinc/85/84/15/344858415.db2.gz BVRWUGWVEHJRMO-HTQZYQBOSA-N 2 2 185.271 -0.469 20 0 ABADLP CC[C@H]1C[N@H+](CC(N)=O)CC[C@H]1[NH3+] 251569949 344858707 /nfs/dbraw/zinc/85/87/07/344858707.db2.gz BVRWUGWVEHJRMO-JGVFFNPUSA-N 2 2 185.271 -0.469 20 0 ABADLP CC[C@H]1C[N@@H+](CC(N)=O)CC[C@H]1[NH3+] 251569949 344858709 /nfs/dbraw/zinc/85/87/09/344858709.db2.gz BVRWUGWVEHJRMO-JGVFFNPUSA-N 2 2 185.271 -0.469 20 0 ABADLP CNC(=O)C[N@@H+]1CC[C@@H]([NH3+])[C@H](C)C1 251904762 344879259 /nfs/dbraw/zinc/87/92/59/344879259.db2.gz WSFIQHOYRCTADQ-HTQZYQBOSA-N 2 2 185.271 -0.599 20 0 ABADLP CNC(=O)C[N@H+]1CC[C@@H]([NH3+])[C@H](C)C1 251904762 344879263 /nfs/dbraw/zinc/87/92/63/344879263.db2.gz WSFIQHOYRCTADQ-HTQZYQBOSA-N 2 2 185.271 -0.599 20 0 ABADLP C[C@H]1C[N@H+](CC(N)=O)CC[C@H]1[NH3+] 251943031 344882269 /nfs/dbraw/zinc/88/22/69/344882269.db2.gz ZTIDKKXGEQOROH-NKWVEPMBSA-N 2 2 171.244 -0.859 20 0 ABADLP C[C@H]1C[N@@H+](CC(N)=O)CC[C@H]1[NH3+] 251943031 344882271 /nfs/dbraw/zinc/88/22/71/344882271.db2.gz ZTIDKKXGEQOROH-NKWVEPMBSA-N 2 2 171.244 -0.859 20 0 ABADLP C[C@@H]1C[C@H](C[NH3+])C[N@@H+]1[C@H]1CCOC1=O 252205361 344891469 /nfs/dbraw/zinc/89/14/69/344891469.db2.gz XBSYOMKSGOZSQG-HLTSFMKQSA-N 2 2 198.266 -0.029 20 0 ABADLP C[C@@H]1C[C@H](C[NH3+])C[N@H+]1[C@H]1CCOC1=O 252205361 344891470 /nfs/dbraw/zinc/89/14/70/344891470.db2.gz XBSYOMKSGOZSQG-HLTSFMKQSA-N 2 2 198.266 -0.029 20 0 ABADLP C[C@@H]1C[C@@H](C[NH3+])C[N@@H+]1[C@H]1CCOC1=O 252205363 344891603 /nfs/dbraw/zinc/89/16/03/344891603.db2.gz XBSYOMKSGOZSQG-VGMNWLOBSA-N 2 2 198.266 -0.029 20 0 ABADLP C[C@@H]1C[C@@H](C[NH3+])C[N@H+]1[C@H]1CCOC1=O 252205363 344891607 /nfs/dbraw/zinc/89/16/07/344891607.db2.gz XBSYOMKSGOZSQG-VGMNWLOBSA-N 2 2 198.266 -0.029 20 0 ABADLP C[C@@H]1C(=O)NCC[N@@H+]1C[C@H]1CC[NH2+]C1 252415567 344894792 /nfs/dbraw/zinc/89/47/92/344894792.db2.gz LVCDKCNCVUSKOJ-BDAKNGLRSA-N 2 2 197.282 -0.584 20 0 ABADLP C[C@H]1C(=O)NCC[N@H+]1C[C@H]1CC[NH2+]C1 252415568 344894883 /nfs/dbraw/zinc/89/48/83/344894883.db2.gz LVCDKCNCVUSKOJ-IUCAKERBSA-N 2 2 197.282 -0.584 20 0 ABADLP C[C@H]1C(=O)NCC[N@@H+]1C[C@H]1CC[NH2+]C1 252415568 344894885 /nfs/dbraw/zinc/89/48/85/344894885.db2.gz LVCDKCNCVUSKOJ-IUCAKERBSA-N 2 2 197.282 -0.584 20 0 ABADLP C[C@H](C(N)=O)[NH+]1C[C@@H]2C[NH2+]C[C@H]2C1 252453385 344898004 /nfs/dbraw/zinc/89/80/04/344898004.db2.gz INPAATMIQCNWHP-CSMHCCOUSA-N 2 2 183.255 -0.989 20 0 ABADLP COC(=O)[C@H](C)[NH+]1C[C@@H]2C[NH2+]C[C@H]2C1 252453710 344898146 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YCNQJWVQFPAOSK-SECBINFHSA-N 2 2 199.298 -0.255 20 0 ABADLP C[NH+](CC(N)=O)C[C@@H]1CCC[N@H+](C)C1 259225922 344948126 /nfs/dbraw/zinc/94/81/26/344948126.db2.gz YCNQJWVQFPAOSK-SECBINFHSA-N 2 2 199.298 -0.255 20 0 ABADLP C[NH+](CC(N)=O)C[C@@H]1CCC[N@@H+](C)C1 259225922 344948127 /nfs/dbraw/zinc/94/81/27/344948127.db2.gz YCNQJWVQFPAOSK-SECBINFHSA-N 2 2 199.298 -0.255 20 0 ABADLP CC(=O)N[C@@H]1CC[N@@H+](C[C@H](C)[NH3+])C1 299893420 344958429 /nfs/dbraw/zinc/95/84/29/344958429.db2.gz KYGKSMRFRPNTHD-IONNQARKSA-N 2 2 185.271 -0.456 20 0 ABADLP CC(=O)N[C@@H]1CC[N@H+](C[C@H](C)[NH3+])C1 299893420 344958432 /nfs/dbraw/zinc/95/84/32/344958432.db2.gz KYGKSMRFRPNTHD-IONNQARKSA-N 2 2 185.271 -0.456 20 0 ABADLP CC(=O)N[C@H]1CC[N@@H+](C[C@H](C)[NH3+])C1 299893419 344958560 /nfs/dbraw/zinc/95/85/60/344958560.db2.gz KYGKSMRFRPNTHD-CBAPKCEASA-N 2 2 185.271 -0.456 20 0 ABADLP CC(=O)N[C@H]1CC[N@H+](C[C@H](C)[NH3+])C1 299893419 344958561 /nfs/dbraw/zinc/95/85/61/344958561.db2.gz KYGKSMRFRPNTHD-CBAPKCEASA-N 2 2 185.271 -0.456 20 0 ABADLP OCC[N@@H+]1CCC[C@H]2C[NH2+]C[C@H]21 299961122 344960951 /nfs/dbraw/zinc/96/09/51/344960951.db2.gz DWRVTWCQYVWXQR-DTWKUNHWSA-N 2 2 170.256 -0.338 20 0 ABADLP OCC[N@H+]1CCC[C@H]2C[NH2+]C[C@H]21 299961122 344960953 /nfs/dbraw/zinc/96/09/53/344960953.db2.gz DWRVTWCQYVWXQR-DTWKUNHWSA-N 2 2 170.256 -0.338 20 0 ABADLP C[C@@H]1C[N@H+](CCO)C[C@H]1[NH3+] 300044594 344965162 /nfs/dbraw/zinc/96/51/62/344965162.db2.gz OHBXFPZOMAGYEN-RNFRBKRXSA-N 2 2 144.218 -0.742 20 0 ABADLP C[C@@H]1C[N@@H+](CCO)C[C@H]1[NH3+] 300044594 344965164 /nfs/dbraw/zinc/96/51/64/344965164.db2.gz OHBXFPZOMAGYEN-RNFRBKRXSA-N 2 2 144.218 -0.742 20 0 ABADLP COCC[N@H+]1C[C@@H]([NH3+])[C@H](C)C1 300045086 344965528 /nfs/dbraw/zinc/96/55/28/344965528.db2.gz WDPJHABVJKQTNG-HTQZYQBOSA-N 2 2 158.245 -0.088 20 0 ABADLP COCC[N@@H+]1C[C@@H]([NH3+])[C@H](C)C1 300045086 344965530 /nfs/dbraw/zinc/96/55/30/344965530.db2.gz WDPJHABVJKQTNG-HTQZYQBOSA-N 2 2 158.245 -0.088 20 0 ABADLP C[C@@H]1C[N@@H+]([C@H]2CCN(C)C2=O)C[C@H]1[NH3+] 300048376 344965866 /nfs/dbraw/zinc/96/58/66/344965866.db2.gz JJMUQECKCJRAPL-HLTSFMKQSA-N 2 2 197.282 -0.504 20 0 ABADLP C[C@@H]1C[N@H+]([C@H]2CCN(C)C2=O)C[C@H]1[NH3+] 300048376 344965869 /nfs/dbraw/zinc/96/58/69/344965869.db2.gz JJMUQECKCJRAPL-HLTSFMKQSA-N 2 2 197.282 -0.504 20 0 ABADLP C[C@@H]1C[N@@H+]([C@@H]2CCN(C)C2=O)C[C@H]1[NH3+] 300048377 344965874 /nfs/dbraw/zinc/96/58/74/344965874.db2.gz JJMUQECKCJRAPL-IWSPIJDZSA-N 2 2 197.282 -0.504 20 0 ABADLP C[C@@H]1C[N@H+]([C@@H]2CCN(C)C2=O)C[C@H]1[NH3+] 300048377 344965877 /nfs/dbraw/zinc/96/58/77/344965877.db2.gz JJMUQECKCJRAPL-IWSPIJDZSA-N 2 2 197.282 -0.504 20 0 ABADLP O[C@H]1CC[N@H+](Cc2c[nH+]c[nH]2)C1 306161151 345051826 /nfs/dbraw/zinc/05/18/26/345051826.db2.gz RBAFQLOQCSPEQC-QMMMGPOBSA-N 2 2 167.212 -0.024 20 0 ABADLP O[C@H]1CC[N@@H+](Cc2c[nH+]c[nH]2)C1 306161151 345051827 /nfs/dbraw/zinc/05/18/27/345051827.db2.gz RBAFQLOQCSPEQC-QMMMGPOBSA-N 2 2 167.212 -0.024 20 0 ABADLP O[C@@H]1CC[N@H+](Cc2c[nH+]c[nH]2)C1 306161146 345051981 /nfs/dbraw/zinc/05/19/81/345051981.db2.gz RBAFQLOQCSPEQC-MRVPVSSYSA-N 2 2 167.212 -0.024 20 0 ABADLP O[C@@H]1CC[N@@H+](Cc2c[nH+]c[nH]2)C1 306161146 345051984 /nfs/dbraw/zinc/05/19/84/345051984.db2.gz RBAFQLOQCSPEQC-MRVPVSSYSA-N 2 2 167.212 -0.024 20 0 ABADLP C1C[C@@H]([NH2+]C2COCCOC2)C[NH2+]1 306177115 345067643 /nfs/dbraw/zinc/06/76/43/345067643.db2.gz OBLQFZIKFVJONB-MRVPVSSYSA-N 2 2 186.255 -0.647 20 0 ABADLP C1C[C@H]([NH2+]C2COCCOC2)C[NH2+]1 306177116 345067883 /nfs/dbraw/zinc/06/78/83/345067883.db2.gz OBLQFZIKFVJONB-QMMMGPOBSA-N 2 2 186.255 -0.647 20 0 ABADLP [NH3+][C@@H]1CCC[N@H+](CCn2cncn2)C1 306191250 345081397 /nfs/dbraw/zinc/08/13/97/345081397.db2.gz FXCFZDSJGDGJAO-SECBINFHSA-N 2 2 195.270 -0.299 20 0 ABADLP [NH3+][C@@H]1CCC[N@@H+](CCn2cncn2)C1 306191250 345081399 /nfs/dbraw/zinc/08/13/99/345081399.db2.gz FXCFZDSJGDGJAO-SECBINFHSA-N 2 2 195.270 -0.299 20 0 ABADLP C[C@@H]([NH3+])C(=O)Nc1ccc(N)[nH+]c1 306216890 345108136 /nfs/dbraw/zinc/10/81/36/345108136.db2.gz JEBXWMCGVCYSJV-RXMQYKEDSA-N 2 2 180.211 -0.051 20 0 ABADLP C[C@H]([NH3+])C(=O)Nc1ccc(N)[nH+]c1 306216891 345108300 /nfs/dbraw/zinc/10/83/00/345108300.db2.gz JEBXWMCGVCYSJV-YFKPBYRVSA-N 2 2 180.211 -0.051 20 0 ABADLP C[NH2+]CC(=O)Nc1ccc(N)[nH+]c1 306460006 345319302 /nfs/dbraw/zinc/31/93/02/345319302.db2.gz FGVPLPYWUQUGDI-UHFFFAOYSA-N 2 2 180.211 -0.178 20 0 ABADLP c1c[nH+]c(COC2C[NH2+]C2)[nH]1 306461323 345320363 /nfs/dbraw/zinc/32/03/63/345320363.db2.gz FTGNXJZIBBVHJD-UHFFFAOYSA-N 2 2 153.185 -0.102 20 0 ABADLP C[N@@H+]1CC[C@@H]2C[NH+](CC[NH3+])C[C@@H]2C1 306492900 345366082 /nfs/dbraw/zinc/36/60/82/345366082.db2.gz QVCGAQWLNQADNS-ZJUUUORDSA-N 3 2 183.299 -0.171 20 0 ABADLP C[N@H+]1CC[C@@H]2C[NH+](CC[NH3+])C[C@@H]2C1 306492900 345366083 /nfs/dbraw/zinc/36/60/83/345366083.db2.gz QVCGAQWLNQADNS-ZJUUUORDSA-N 3 2 183.299 -0.171 20 0 ABADLP C[NH+]1CC[C@@H]2C[N@H+](CC[NH3+])C[C@@H]2C1 306492900 345366085 /nfs/dbraw/zinc/36/60/85/345366085.db2.gz QVCGAQWLNQADNS-ZJUUUORDSA-N 3 2 183.299 -0.171 20 0 ABADLP C[NH+]1CC[C@@H]2C[N@@H+](CC[NH3+])C[C@@H]2C1 306492900 345366087 /nfs/dbraw/zinc/36/60/87/345366087.db2.gz QVCGAQWLNQADNS-ZJUUUORDSA-N 3 2 183.299 -0.171 20 0 ABADLP C[C@@H]1C[N@H+](CCn2cncn2)C[C@H]1[NH3+] 306503555 345377313 /nfs/dbraw/zinc/37/73/13/345377313.db2.gz WHKUDPQIBARASC-RKDXNWHRSA-N 2 2 195.270 -0.443 20 0 ABADLP C[C@@H]1C[N@@H+](CCn2cncn2)C[C@H]1[NH3+] 306503555 345377315 /nfs/dbraw/zinc/37/73/15/345377315.db2.gz WHKUDPQIBARASC-RKDXNWHRSA-N 2 2 195.270 -0.443 20 0 ABADLP Nc1ccc(NC(=O)CC[NH3+])c[nH+]1 306508308 345381119 /nfs/dbraw/zinc/38/11/19/345381119.db2.gz AKWUUFKALVVSPY-UHFFFAOYSA-N 2 2 180.211 -0.049 20 0 ABADLP NC(=O)C[N@@H+]1CC[C@@]2(CC[NH2+]C2)C1 306510785 345382770 /nfs/dbraw/zinc/38/27/70/345382770.db2.gz LNYOWXQFIKMLJS-SECBINFHSA-N 2 2 183.255 -0.843 20 0 ABADLP NC(=O)C[N@H+]1CC[C@@]2(CC[NH2+]C2)C1 306510785 345382773 /nfs/dbraw/zinc/38/27/73/345382773.db2.gz LNYOWXQFIKMLJS-SECBINFHSA-N 2 2 183.255 -0.843 20 0 ABADLP NC(=O)C[N@@H+]1CC[C@]2(CC[NH2+]C2)C1 306510786 345382778 /nfs/dbraw/zinc/38/27/78/345382778.db2.gz LNYOWXQFIKMLJS-VIFPVBQESA-N 2 2 183.255 -0.843 20 0 ABADLP NC(=O)C[N@H+]1CC[C@]2(CC[NH2+]C2)C1 306510786 345382780 /nfs/dbraw/zinc/38/27/80/345382780.db2.gz LNYOWXQFIKMLJS-VIFPVBQESA-N 2 2 183.255 -0.843 20 0 ABADLP C[C@H]([NH3+])C[N@@H+]1CC[C@H](C[NH3+])C1 306525637 345397675 /nfs/dbraw/zinc/39/76/75/345397675.db2.gz QQMNGGPWSJZVAL-JGVFFNPUSA-N 3 2 157.261 -0.386 20 0 ABADLP C[C@H]([NH3+])C[N@H+]1CC[C@H](C[NH3+])C1 306525637 345397676 /nfs/dbraw/zinc/39/76/76/345397676.db2.gz QQMNGGPWSJZVAL-JGVFFNPUSA-N 3 2 157.261 -0.386 20 0 ABADLP C[C@@H]([NH3+])C[N@@H+]1CC[C@@H](C[NH3+])C1 306525638 345397752 /nfs/dbraw/zinc/39/77/52/345397752.db2.gz QQMNGGPWSJZVAL-SFYZADRCSA-N 3 2 157.261 -0.386 20 0 ABADLP C[C@@H]([NH3+])C[N@H+]1CC[C@@H](C[NH3+])C1 306525638 345397755 /nfs/dbraw/zinc/39/77/55/345397755.db2.gz QQMNGGPWSJZVAL-SFYZADRCSA-N 3 2 157.261 -0.386 20 0 ABADLP C[C@H]([NH3+])C[N@@H+]1CC[C@@H](C[NH3+])C1 306525639 345397761 /nfs/dbraw/zinc/39/77/61/345397761.db2.gz QQMNGGPWSJZVAL-YUMQZZPRSA-N 3 2 157.261 -0.386 20 0 ABADLP C[C@H]([NH3+])C[N@H+]1CC[C@@H](C[NH3+])C1 306525639 345397764 /nfs/dbraw/zinc/39/77/64/345397764.db2.gz QQMNGGPWSJZVAL-YUMQZZPRSA-N 3 2 157.261 -0.386 20 0 ABADLP C[C@@H]([NH3+])C[N@@H+]1CC[C@H](C[NH3+])C1 306525636 345397785 /nfs/dbraw/zinc/39/77/85/345397785.db2.gz QQMNGGPWSJZVAL-HTQZYQBOSA-N 3 2 157.261 -0.386 20 0 ABADLP C[C@@H]([NH3+])C[N@H+]1CC[C@H](C[NH3+])C1 306525636 345397786 /nfs/dbraw/zinc/39/77/86/345397786.db2.gz QQMNGGPWSJZVAL-HTQZYQBOSA-N 3 2 157.261 -0.386 20 0 ABADLP [NH3+]CC[NH+]1CCC2(CC1)CNC(=O)C2 306528104 345399456 /nfs/dbraw/zinc/39/94/56/345399456.db2.gz ZOOYFRPXEDVDMY-UHFFFAOYSA-N 2 2 197.282 -0.453 20 0 ABADLP Cn1nncc1C[NH+]1CCC([NH3+])CC1 306571127 345448607 /nfs/dbraw/zinc/44/86/07/345448607.db2.gz ZWPUDCCOQBDYJF-UHFFFAOYSA-N 2 2 195.270 -0.262 20 0 ABADLP C[C@@H]1[C@@H]([NH3+])CC[N@@H+]1C[C@H](O)CF 306643214 345511518 /nfs/dbraw/zinc/51/15/18/345511518.db2.gz WELSDGLDVNDECG-PRJMDXOYSA-N 2 2 176.235 -0.262 20 0 ABADLP C[C@@H]1[C@@H]([NH3+])CC[N@H+]1C[C@H](O)CF 306643214 345511520 /nfs/dbraw/zinc/51/15/20/345511520.db2.gz WELSDGLDVNDECG-PRJMDXOYSA-N 2 2 176.235 -0.262 20 0 ABADLP C[C@@H]1[C@@H]([NH3+])CC[N@@H+]1C[C@@H](O)CF 306643212 345511567 /nfs/dbraw/zinc/51/15/67/345511567.db2.gz WELSDGLDVNDECG-CSMHCCOUSA-N 2 2 176.235 -0.262 20 0 ABADLP C[C@@H]1[C@@H]([NH3+])CC[N@H+]1C[C@@H](O)CF 306643212 345511568 /nfs/dbraw/zinc/51/15/68/345511568.db2.gz WELSDGLDVNDECG-CSMHCCOUSA-N 2 2 176.235 -0.262 20 0 ABADLP C[C@@H]1[C@H]([NH3+])CC[N@@H+]1C[C@@H](O)CF 306643213 345511594 /nfs/dbraw/zinc/51/15/94/345511594.db2.gz WELSDGLDVNDECG-GJMOJQLCSA-N 2 2 176.235 -0.262 20 0 ABADLP C[C@@H]1[C@H]([NH3+])CC[N@H+]1C[C@@H](O)CF 306643213 345511595 /nfs/dbraw/zinc/51/15/95/345511595.db2.gz WELSDGLDVNDECG-GJMOJQLCSA-N 2 2 176.235 -0.262 20 0 ABADLP C[C@@H]1[C@H]([NH3+])CC[N@@H+]1C[C@H](O)CF 306643211 345511627 /nfs/dbraw/zinc/51/16/27/345511627.db2.gz WELSDGLDVNDECG-BWZBUEFSSA-N 2 2 176.235 -0.262 20 0 ABADLP C[C@@H]1[C@H]([NH3+])CC[N@H+]1C[C@H](O)CF 306643211 345511629 /nfs/dbraw/zinc/51/16/29/345511629.db2.gz WELSDGLDVNDECG-BWZBUEFSSA-N 2 2 176.235 -0.262 20 0 ABADLP COc1cc[nH+]cc1NC(=O)C[NH3+] 306710850 345564307 /nfs/dbraw/zinc/56/43/07/345564307.db2.gz VGKRWVRJBPNCAR-UHFFFAOYSA-N 2 2 181.195 -0.013 20 0 ABADLP CC1(C(=O)NCc2c[nH+]c[nH]2)C[NH2+]C1 306766701 345601018 /nfs/dbraw/zinc/60/10/18/345601018.db2.gz BRXNBHOMUXLNKF-UHFFFAOYSA-N 2 2 194.238 -0.365 20 0 ABADLP CC1(C(=O)NCc2c[nH]c[nH+]2)C[NH2+]C1 306766701 345601021 /nfs/dbraw/zinc/60/10/21/345601021.db2.gz BRXNBHOMUXLNKF-UHFFFAOYSA-N 2 2 194.238 -0.365 20 0 ABADLP C[C@@H](O)C[N@H+]1CC[C@@H]2C[NH2+]C[C@@H]21 306808888 345628716 /nfs/dbraw/zinc/62/87/16/345628716.db2.gz QITOOLJUBMOFDK-HLTSFMKQSA-N 2 2 170.256 -0.339 20 0 ABADLP C[C@@H](O)C[N@@H+]1CC[C@@H]2C[NH2+]C[C@@H]21 306808888 345628714 /nfs/dbraw/zinc/62/87/14/345628714.db2.gz QITOOLJUBMOFDK-HLTSFMKQSA-N 2 2 170.256 -0.339 20 0 ABADLP [NH3+][C@H]1CC[N@H+](C[C@H](O)CF)C1 306815957 345632846 /nfs/dbraw/zinc/63/28/46/345632846.db2.gz CSANZNFWRAEZNS-NKWVEPMBSA-N 2 2 162.208 -0.650 20 0 ABADLP [NH3+][C@H]1CC[N@@H+](C[C@H](O)CF)C1 306815957 345632848 /nfs/dbraw/zinc/63/28/48/345632848.db2.gz CSANZNFWRAEZNS-NKWVEPMBSA-N 2 2 162.208 -0.650 20 0 ABADLP [NH3+][C@H]1CC[N@H+](C[C@@H](O)CF)C1 306815954 345632934 /nfs/dbraw/zinc/63/29/34/345632934.db2.gz CSANZNFWRAEZNS-BQBZGAKWSA-N 2 2 162.208 -0.650 20 0 ABADLP [NH3+][C@H]1CC[N@@H+](C[C@@H](O)CF)C1 306815954 345632935 /nfs/dbraw/zinc/63/29/35/345632935.db2.gz CSANZNFWRAEZNS-BQBZGAKWSA-N 2 2 162.208 -0.650 20 0 ABADLP NC(=O)C[N@@H+]1CC[C@H]2[NH2+]CC[C@H]2C1 306843973 345652230 /nfs/dbraw/zinc/65/22/30/345652230.db2.gz GYSUDVYUTUHTDM-JGVFFNPUSA-N 2 2 183.255 -0.845 20 0 ABADLP NC(=O)C[N@H+]1CC[C@H]2[NH2+]CC[C@H]2C1 306843973 345652231 /nfs/dbraw/zinc/65/22/31/345652231.db2.gz GYSUDVYUTUHTDM-JGVFFNPUSA-N 2 2 183.255 -0.845 20 0 ABADLP NC(=O)C[N@@H+]1CC[C@@H]2[NH2+]CC[C@H]2C1 306843975 345652328 /nfs/dbraw/zinc/65/23/28/345652328.db2.gz GYSUDVYUTUHTDM-YUMQZZPRSA-N 2 2 183.255 -0.845 20 0 ABADLP NC(=O)C[N@H+]1CC[C@@H]2[NH2+]CC[C@H]2C1 306843975 345652332 /nfs/dbraw/zinc/65/23/32/345652332.db2.gz GYSUDVYUTUHTDM-YUMQZZPRSA-N 2 2 183.255 -0.845 20 0 ABADLP NC(=O)C[N@@H+]1CC[C@H]2[NH2+]CC[C@@H]2C1 306843972 345652571 /nfs/dbraw/zinc/65/25/71/345652571.db2.gz GYSUDVYUTUHTDM-HTQZYQBOSA-N 2 2 183.255 -0.845 20 0 ABADLP NC(=O)C[N@H+]1CC[C@H]2[NH2+]CC[C@@H]2C1 306843972 345652573 /nfs/dbraw/zinc/65/25/73/345652573.db2.gz GYSUDVYUTUHTDM-HTQZYQBOSA-N 2 2 183.255 -0.845 20 0 ABADLP NC(=O)C[N@@H+]1CC[C@@H]2[NH2+]CC[C@@H]2C1 306843974 345652596 /nfs/dbraw/zinc/65/25/96/345652596.db2.gz GYSUDVYUTUHTDM-SFYZADRCSA-N 2 2 183.255 -0.845 20 0 ABADLP NC(=O)C[N@H+]1CC[C@@H]2[NH2+]CC[C@@H]2C1 306843974 345652600 /nfs/dbraw/zinc/65/26/00/345652600.db2.gz GYSUDVYUTUHTDM-SFYZADRCSA-N 2 2 183.255 -0.845 20 0 ABADLP C[C@@]1(C[NH3+])CC[N@H+](CC[NH3+])C1 306934692 345706664 /nfs/dbraw/zinc/70/66/64/345706664.db2.gz FMWMJXRHKPUONK-QMMMGPOBSA-N 3 2 157.261 -0.384 20 0 ABADLP C[C@@]1(C[NH3+])CC[N@@H+](CC[NH3+])C1 306934692 345706666 /nfs/dbraw/zinc/70/66/66/345706666.db2.gz FMWMJXRHKPUONK-QMMMGPOBSA-N 3 2 157.261 -0.384 20 0 ABADLP C[C@]1(C[NH3+])CC[N@H+](CC[NH3+])C1 306934686 345706810 /nfs/dbraw/zinc/70/68/10/345706810.db2.gz FMWMJXRHKPUONK-MRVPVSSYSA-N 3 2 157.261 -0.384 20 0 ABADLP C[C@]1(C[NH3+])CC[N@@H+](CC[NH3+])C1 306934686 345706812 /nfs/dbraw/zinc/70/68/12/345706812.db2.gz FMWMJXRHKPUONK-MRVPVSSYSA-N 3 2 157.261 -0.384 20 0 ABADLP C[C@@H]1CC[C@@H](O)C[N@@H+]1CC[NH3+] 306990393 345737809 /nfs/dbraw/zinc/73/78/09/345737809.db2.gz TYIFHXPGVJTBRB-HTQZYQBOSA-N 2 2 158.245 -0.210 20 0 ABADLP C[C@@H]1CC[C@@H](O)C[N@H+]1CC[NH3+] 306990393 345737812 /nfs/dbraw/zinc/73/78/12/345737812.db2.gz TYIFHXPGVJTBRB-HTQZYQBOSA-N 2 2 158.245 -0.210 20 0 ABADLP C[C@H]1C[C@@H](C[NH3+])C[N@@H+]1CC[NH3+] 307005087 345746606 /nfs/dbraw/zinc/74/66/06/345746606.db2.gz KCFSGFKFVWNLHB-YUMQZZPRSA-N 3 2 157.261 -0.386 20 0 ABADLP C[C@H]1C[C@@H](C[NH3+])C[N@H+]1CC[NH3+] 307005087 345746610 /nfs/dbraw/zinc/74/66/10/345746610.db2.gz KCFSGFKFVWNLHB-YUMQZZPRSA-N 3 2 157.261 -0.386 20 0 ABADLP C[C@H]1C[C@H](C[NH3+])C[N@@H+]1CC[NH3+] 307005084 345746833 /nfs/dbraw/zinc/74/68/33/345746833.db2.gz KCFSGFKFVWNLHB-JGVFFNPUSA-N 3 2 157.261 -0.386 20 0 ABADLP C[C@H]1C[C@H](C[NH3+])C[N@H+]1CC[NH3+] 307005084 345746836 /nfs/dbraw/zinc/74/68/36/345746836.db2.gz KCFSGFKFVWNLHB-JGVFFNPUSA-N 3 2 157.261 -0.386 20 0 ABADLP C[C@@H]1C[C@H](C[NH3+])C[N@@H+]1CC[NH3+] 307005083 345746921 /nfs/dbraw/zinc/74/69/21/345746921.db2.gz KCFSGFKFVWNLHB-HTQZYQBOSA-N 3 2 157.261 -0.386 20 0 ABADLP C[C@@H]1C[C@H](C[NH3+])C[N@H+]1CC[NH3+] 307005083 345746925 /nfs/dbraw/zinc/74/69/25/345746925.db2.gz KCFSGFKFVWNLHB-HTQZYQBOSA-N 3 2 157.261 -0.386 20 0 ABADLP C[C@@H]1C[C@@H](C[NH3+])C[N@@H+]1CC[NH3+] 307005086 345746971 /nfs/dbraw/zinc/74/69/71/345746971.db2.gz KCFSGFKFVWNLHB-SFYZADRCSA-N 3 2 157.261 -0.386 20 0 ABADLP Cn1c[nH+]cc1CNC(N)=[NH2+] 307090014 345804269 /nfs/dbraw/zinc/80/42/69/345804269.db2.gz VVEJRAFWAFDTOA-UHFFFAOYSA-N 2 2 153.189 -0.597 20 0 ABADLP C[C@H](C(N)=O)[N@@H+]1CC[C@@H]2[NH2+]CC[C@H]2C1 307188957 345876096 /nfs/dbraw/zinc/87/60/96/345876096.db2.gz SJHRSTMEZUMXCP-VGMNWLOBSA-N 2 2 197.282 -0.456 20 0 ABADLP C[C@H](C(N)=O)[N@H+]1CC[C@@H]2[NH2+]CC[C@H]2C1 307188957 345876098 /nfs/dbraw/zinc/87/60/98/345876098.db2.gz SJHRSTMEZUMXCP-VGMNWLOBSA-N 2 2 197.282 -0.456 20 0 ABADLP C[C@H](C(N)=O)[N@@H+]1CC[C@H]2[NH2+]CC[C@H]2C1 307188953 345876195 /nfs/dbraw/zinc/87/61/95/345876195.db2.gz SJHRSTMEZUMXCP-HRDYMLBCSA-N 2 2 197.282 -0.456 20 0 ABADLP C[C@H](C(N)=O)[N@H+]1CC[C@H]2[NH2+]CC[C@H]2C1 307188953 345876196 /nfs/dbraw/zinc/87/61/96/345876196.db2.gz SJHRSTMEZUMXCP-HRDYMLBCSA-N 2 2 197.282 -0.456 20 0 ABADLP C[C@H](C(N)=O)[N@@H+]1CC[C@@H]2[NH2+]CC[C@@H]2C1 307188951 345876232 /nfs/dbraw/zinc/87/62/32/345876232.db2.gz SJHRSTMEZUMXCP-HLTSFMKQSA-N 2 2 197.282 -0.456 20 0 ABADLP C[C@H](C(N)=O)[N@H+]1CC[C@@H]2[NH2+]CC[C@@H]2C1 307188951 345876233 /nfs/dbraw/zinc/87/62/33/345876233.db2.gz SJHRSTMEZUMXCP-HLTSFMKQSA-N 2 2 197.282 -0.456 20 0 ABADLP C[C@H](C(N)=O)[N@@H+]1CC[C@H]2[NH2+]CC[C@@H]2C1 307188956 345876248 /nfs/dbraw/zinc/87/62/48/345876248.db2.gz SJHRSTMEZUMXCP-IWSPIJDZSA-N 2 2 197.282 -0.456 20 0 ABADLP C[C@H](C(N)=O)[N@H+]1CC[C@H]2[NH2+]CC[C@@H]2C1 307188956 345876250 /nfs/dbraw/zinc/87/62/50/345876250.db2.gz SJHRSTMEZUMXCP-IWSPIJDZSA-N 2 2 197.282 -0.456 20 0 ABADLP C[C@H]1[C@@H](O)CCC[N@H+]1CC[NH3+] 307242372 345917314 /nfs/dbraw/zinc/91/73/14/345917314.db2.gz JGBSLNUGNYJQET-YUMQZZPRSA-N 2 2 158.245 -0.210 20 0 ABADLP [NH3+][C@@H]1CC[N@@H+](C[C@@H](O)CF)C1 307306186 345959624 /nfs/dbraw/zinc/95/96/24/345959624.db2.gz CSANZNFWRAEZNS-RQJHMYQMSA-N 2 2 162.208 -0.650 20 0 ABADLP C[C@H]1[C@@H](O)CCC[N@@H+]1CC[NH3+] 307242372 345917312 /nfs/dbraw/zinc/91/73/12/345917312.db2.gz JGBSLNUGNYJQET-YUMQZZPRSA-N 2 2 158.245 -0.210 20 0 ABADLP C[C@H](O)C[N@@H+]1CC[C@@H]2C[NH2+]C[C@@H]21 307286266 345948106 /nfs/dbraw/zinc/94/81/06/345948106.db2.gz QITOOLJUBMOFDK-YIZRAAEISA-N 2 2 170.256 -0.339 20 0 ABADLP C[C@H](O)C[N@H+]1CC[C@@H]2C[NH2+]C[C@@H]21 307286266 345948108 /nfs/dbraw/zinc/94/81/08/345948108.db2.gz QITOOLJUBMOFDK-YIZRAAEISA-N 2 2 170.256 -0.339 20 0 ABADLP [NH3+][C@@H]1CC[N@H+](C[C@H](O)CF)C1 307306185 345959249 /nfs/dbraw/zinc/95/92/49/345959249.db2.gz CSANZNFWRAEZNS-RNFRBKRXSA-N 2 2 162.208 -0.650 20 0 ABADLP [NH3+][C@@H]1CC[N@@H+](C[C@H](O)CF)C1 307306185 345959252 /nfs/dbraw/zinc/95/92/52/345959252.db2.gz CSANZNFWRAEZNS-RNFRBKRXSA-N 2 2 162.208 -0.650 20 0 ABADLP [NH3+][C@@H]1CC[N@H+](C[C@@H](O)CF)C1 307306186 345959623 /nfs/dbraw/zinc/95/96/23/345959623.db2.gz CSANZNFWRAEZNS-RQJHMYQMSA-N 2 2 162.208 -0.650 20 0 ABADLP CNC(=[NH2+])NCc1c[nH+]cn1C 307429618 346035645 /nfs/dbraw/zinc/03/56/45/346035645.db2.gz JDKNKGAVFZCEHR-UHFFFAOYSA-N 2 2 167.216 -0.336 20 0 ABADLP CC1(C(=O)NCc2[nH]cc[nH+]2)C[NH2+]C1 307478968 346065476 /nfs/dbraw/zinc/06/54/76/346065476.db2.gz WQAZILFECYQUMM-UHFFFAOYSA-N 2 2 194.238 -0.365 20 0 ABADLP OCC[N@@H+]1CC[C@@H]2C[NH2+]C[C@@H]21 307596855 346136897 /nfs/dbraw/zinc/13/68/97/346136897.db2.gz MWMDFIDATYHTQL-SFYZADRCSA-N 2 2 156.229 -0.728 20 0 ABADLP OCC[N@H+]1CC[C@@H]2C[NH2+]C[C@@H]21 307596855 346136900 /nfs/dbraw/zinc/13/69/00/346136900.db2.gz MWMDFIDATYHTQL-SFYZADRCSA-N 2 2 156.229 -0.728 20 0 ABADLP c1ncn(CC[N@@H+]2CCC[NH2+]CC2)n1 307713535 346198722 /nfs/dbraw/zinc/19/87/22/346198722.db2.gz CADZZUCWOYRLEO-UHFFFAOYSA-N 2 2 195.270 -0.427 20 0 ABADLP c1ncn(CC[N@H+]2CCC[NH2+]CC2)n1 307713535 346198725 /nfs/dbraw/zinc/19/87/25/346198725.db2.gz CADZZUCWOYRLEO-UHFFFAOYSA-N 2 2 195.270 -0.427 20 0 ABADLP C[C@H]([NH3+])[C@H]1CC[N@H+](CC[NH3+])C1 307745562 346215897 /nfs/dbraw/zinc/21/58/97/346215897.db2.gz SHQAYDDHQNLAPO-YUMQZZPRSA-N 3 2 157.261 -0.386 20 0 ABADLP C[C@H]([NH3+])[C@H]1CC[N@@H+](CC[NH3+])C1 307745562 346215902 /nfs/dbraw/zinc/21/59/02/346215902.db2.gz SHQAYDDHQNLAPO-YUMQZZPRSA-N 3 2 157.261 -0.386 20 0 ABADLP C[C@@H]([NH3+])[C@H]1CC[N@H+](CC[NH3+])C1 307745561 346215923 /nfs/dbraw/zinc/21/59/23/346215923.db2.gz SHQAYDDHQNLAPO-SFYZADRCSA-N 3 2 157.261 -0.386 20 0 ABADLP C[C@@H]([NH3+])[C@H]1CC[N@@H+](CC[NH3+])C1 307745561 346215924 /nfs/dbraw/zinc/21/59/24/346215924.db2.gz SHQAYDDHQNLAPO-SFYZADRCSA-N 3 2 157.261 -0.386 20 0 ABADLP C[C@@H]([NH3+])[C@@H]1CC[N@H+](CC[NH3+])C1 307745559 346215935 /nfs/dbraw/zinc/21/59/35/346215935.db2.gz SHQAYDDHQNLAPO-HTQZYQBOSA-N 3 2 157.261 -0.386 20 0 ABADLP C[C@@H]([NH3+])[C@@H]1CC[N@@H+](CC[NH3+])C1 307745559 346215936 /nfs/dbraw/zinc/21/59/36/346215936.db2.gz SHQAYDDHQNLAPO-HTQZYQBOSA-N 3 2 157.261 -0.386 20 0 ABADLP C[C@H]([NH3+])[C@@H]1CC[N@H+](CC[NH3+])C1 307745560 346216008 /nfs/dbraw/zinc/21/60/08/346216008.db2.gz SHQAYDDHQNLAPO-JGVFFNPUSA-N 3 2 157.261 -0.386 20 0 ABADLP C[C@H]([NH3+])[C@@H]1CC[N@@H+](CC[NH3+])C1 307745560 346216010 /nfs/dbraw/zinc/21/60/10/346216010.db2.gz SHQAYDDHQNLAPO-JGVFFNPUSA-N 3 2 157.261 -0.386 20 0 ABADLP C[C@H]1COCC[N@H+](CC[NH3+])C1 307751071 346219979 /nfs/dbraw/zinc/21/99/79/346219979.db2.gz MHTQKSQCIWERCF-MRVPVSSYSA-N 2 2 158.245 -0.087 20 0 ABADLP C[C@H]1COCC[N@@H+](CC[NH3+])C1 307751071 346219982 /nfs/dbraw/zinc/21/99/82/346219982.db2.gz MHTQKSQCIWERCF-MRVPVSSYSA-N 2 2 158.245 -0.087 20 0 ABADLP C[C@@H]1COCC[N@H+](CC[NH3+])C1 307751072 346220176 /nfs/dbraw/zinc/22/01/76/346220176.db2.gz MHTQKSQCIWERCF-QMMMGPOBSA-N 2 2 158.245 -0.087 20 0 ABADLP C[C@@H]1COCC[N@@H+](CC[NH3+])C1 307751072 346220178 /nfs/dbraw/zinc/22/01/78/346220178.db2.gz MHTQKSQCIWERCF-QMMMGPOBSA-N 2 2 158.245 -0.087 20 0 ABADLP C[C@H](CC(N)=O)[NH2+]C[C@H]1CCC[N@@H+]1C 308683229 346317586 /nfs/dbraw/zinc/31/75/86/346317586.db2.gz YIMGNMJHRABONP-RKDXNWHRSA-N 2 2 199.298 -0.066 20 0 ABADLP C[C@H](CC(N)=O)[NH2+]C[C@H]1CCC[N@H+]1C 308683229 346317588 /nfs/dbraw/zinc/31/75/88/346317588.db2.gz YIMGNMJHRABONP-RKDXNWHRSA-N 2 2 199.298 -0.066 20 0 ABADLP C[C@@H](CC(N)=O)[NH2+]C[C@H]1CCC[N@@H+]1C 308683227 346317841 /nfs/dbraw/zinc/31/78/41/346317841.db2.gz YIMGNMJHRABONP-DTWKUNHWSA-N 2 2 199.298 -0.066 20 0 ABADLP C[C@@H](CC(N)=O)[NH2+]C[C@H]1CCC[N@H+]1C 308683227 346317843 /nfs/dbraw/zinc/31/78/43/346317843.db2.gz YIMGNMJHRABONP-DTWKUNHWSA-N 2 2 199.298 -0.066 20 0 ABADLP Cc1cc(NC(=O)NCC[NH3+])cc[nH+]1 334823543 346366555 /nfs/dbraw/zinc/36/65/55/346366555.db2.gz IZVMTULFVGQBNO-UHFFFAOYSA-N 2 2 194.238 -0.108 20 0 ABADLP C[C@H]1C[N@H+](C)CCN1C(=O)C[NH+](C)C 334958215 346371361 /nfs/dbraw/zinc/37/13/61/346371361.db2.gz HSEQJZONRREUJJ-VIFPVBQESA-N 2 2 199.298 -0.290 20 0 ABADLP C[C@H]1C[N@@H+](C)CCN1C(=O)C[NH+](C)C 334958215 346371364 /nfs/dbraw/zinc/37/13/64/346371364.db2.gz HSEQJZONRREUJJ-VIFPVBQESA-N 2 2 199.298 -0.290 20 0 ABADLP CN(C)C(=O)C[NH2+][C@@H]1CCCC[C@H]1[NH3+] 335280237 346385894 /nfs/dbraw/zinc/38/58/94/346385894.db2.gz LAOXLWCZFPWLSS-RKDXNWHRSA-N 2 2 199.298 -0.066 20 0 ABADLP Cc1[nH+]c[nH]c1CNC(=O)[C@@H]1C[C@@H]1[NH3+] 335283944 346385971 /nfs/dbraw/zinc/38/59/71/346385971.db2.gz WSVAKHBZALLEGJ-RQJHMYQMSA-N 2 2 194.238 -0.318 20 0 ABADLP Cc1[nH]c(C(=O)NCC[NH3+])c[nH+]1 335378047 346392789 /nfs/dbraw/zinc/39/27/89/346392789.db2.gz BATSPFBQDQWLGW-UHFFFAOYSA-N 2 2 168.200 -0.593 20 0 ABADLP Cc1[nH]c(C(=O)N[C@H]2CC[NH2+]C2)c[nH+]1 335398209 346394247 /nfs/dbraw/zinc/39/42/47/346394247.db2.gz GOVUIWRKSWVRNU-ZETCQYMHSA-N 2 2 194.238 -0.190 20 0 ABADLP Cc1[nH]c(C(=O)N[C@@H]2CC[NH2+]C2)c[nH+]1 335398208 346394300 /nfs/dbraw/zinc/39/43/00/346394300.db2.gz GOVUIWRKSWVRNU-SSDOTTSWSA-N 2 2 194.238 -0.190 20 0 ABADLP C[C@H]([NH3+])C[N@@H+]1CCC[C@H]1C(=O)N(C)C 336290874 346452537 /nfs/dbraw/zinc/45/25/37/346452537.db2.gz VJQWZNKGYUHTRQ-IUCAKERBSA-N 2 2 199.298 -0.114 20 0 ABADLP C[C@@H](CC(N)=O)[NH2+]CCn1cc[nH+]c1 379656902 346528668 /nfs/dbraw/zinc/52/86/68/346528668.db2.gz LVNBLOMTFBNLQF-QMMMGPOBSA-N 2 2 196.254 -0.263 20 0 ABADLP C[C@H](CC(N)=O)[NH2+]CCn1cc[nH+]c1 379656901 346528723 /nfs/dbraw/zinc/52/87/23/346528723.db2.gz LVNBLOMTFBNLQF-MRVPVSSYSA-N 2 2 196.254 -0.263 20 0 ABADLP COC(=O)C[N@@H+]1CC[C@@](C)(C[NH3+])C1 388598524 346560579 /nfs/dbraw/zinc/56/05/79/346560579.db2.gz PKDAWAWTDBLCOP-VIFPVBQESA-N 2 2 186.255 -0.170 20 0 ABADLP COC(=O)C[N@H+]1CC[C@@](C)(C[NH3+])C1 388598524 346560582 /nfs/dbraw/zinc/56/05/82/346560582.db2.gz PKDAWAWTDBLCOP-VIFPVBQESA-N 2 2 186.255 -0.170 20 0 ABADLP COC(=O)C[N@@H+]1CC[C@](C)(C[NH3+])C1 388598523 346560950 /nfs/dbraw/zinc/56/09/50/346560950.db2.gz PKDAWAWTDBLCOP-SECBINFHSA-N 2 2 186.255 -0.170 20 0 ABADLP COC(=O)C[N@H+]1CC[C@](C)(C[NH3+])C1 388598523 346560952 /nfs/dbraw/zinc/56/09/52/346560952.db2.gz PKDAWAWTDBLCOP-SECBINFHSA-N 2 2 186.255 -0.170 20 0 ABADLP C[NH+](C)C[C@@H]1CC[N@H+](CC(N)=O)C1 388766932 346566368 /nfs/dbraw/zinc/56/63/68/346566368.db2.gz FVMTWIJHSVLFSQ-QMMMGPOBSA-N 2 2 185.271 -0.645 20 0 ABADLP C[NH+](C)C[C@@H]1CC[N@@H+](CC(N)=O)C1 388766932 346566371 /nfs/dbraw/zinc/56/63/71/346566371.db2.gz FVMTWIJHSVLFSQ-QMMMGPOBSA-N 2 2 185.271 -0.645 20 0 ABADLP C[NH+](C)C[C@H]1CC[N@H+](CC(N)=O)C1 388766930 346566582 /nfs/dbraw/zinc/56/65/82/346566582.db2.gz FVMTWIJHSVLFSQ-MRVPVSSYSA-N 2 2 185.271 -0.645 20 0 ABADLP C[NH+](C)C[C@H]1CC[N@@H+](CC(N)=O)C1 388766930 346566584 /nfs/dbraw/zinc/56/65/84/346566584.db2.gz FVMTWIJHSVLFSQ-MRVPVSSYSA-N 2 2 185.271 -0.645 20 0 ABADLP C[NH+](C)Cc1cn([C@H]2CC[NH2+]C2)nn1 584882001 346749048 /nfs/dbraw/zinc/74/90/48/346749048.db2.gz WRCGFHZPOLFBCE-VIFPVBQESA-N 2 2 195.270 -0.126 20 0 ABADLP C[NH+](C)Cc1cn([C@@H]2CC[NH2+]C2)nn1 584882000 346749077 /nfs/dbraw/zinc/74/90/77/346749077.db2.gz WRCGFHZPOLFBCE-SECBINFHSA-N 2 2 195.270 -0.126 20 0 ABADLP C[NH+](C)CC(=O)NCCn1cc[nH+]c1 589288426 346770264 /nfs/dbraw/zinc/77/02/64/346770264.db2.gz QACXUSRWURUSDD-UHFFFAOYSA-N 2 2 196.254 -0.439 20 0 ABADLP Cn1cc[nH+]c1CNC(=O)C[NH+](C)C 590737533 346790795 /nfs/dbraw/zinc/79/07/95/346790795.db2.gz XWWSQTXDOXRMAZ-UHFFFAOYSA-N 2 2 196.254 -0.402 20 0 ABADLP COC(=O)C[N@H+](C)CCOCC[NH3+] 600740225 346916790 /nfs/dbraw/zinc/91/67/90/346916790.db2.gz HLPKTIVNLHNGPQ-UHFFFAOYSA-N 2 2 190.243 -0.934 20 0 ABADLP COC(=O)C[N@@H+](C)CCOCC[NH3+] 600740225 346916792 /nfs/dbraw/zinc/91/67/92/346916792.db2.gz HLPKTIVNLHNGPQ-UHFFFAOYSA-N 2 2 190.243 -0.934 20 0 ABADLP COC(=O)C[N@@H+]1C[C@@H](C)[C@H](C[NH3+])C1 601327568 346923471 /nfs/dbraw/zinc/92/34/71/346923471.db2.gz WVDXKLPTGIJYII-HTQZYQBOSA-N 2 2 186.255 -0.314 20 0 ABADLP COC(=O)C[N@H+]1C[C@@H](C)[C@H](C[NH3+])C1 601327568 346923472 /nfs/dbraw/zinc/92/34/72/346923472.db2.gz WVDXKLPTGIJYII-HTQZYQBOSA-N 2 2 186.255 -0.314 20 0 ABADLP CNC(=O)C[N@@H+]1CC[C@@H](C[NH+](C)C)C1 603556946 346956484 /nfs/dbraw/zinc/95/64/84/346956484.db2.gz HQSUWYAHXSIXOM-VIFPVBQESA-N 2 2 199.298 -0.384 20 0 ABADLP CNC(=O)C[N@H+]1CC[C@@H](C[NH+](C)C)C1 603556946 346956486 /nfs/dbraw/zinc/95/64/86/346956486.db2.gz HQSUWYAHXSIXOM-VIFPVBQESA-N 2 2 199.298 -0.384 20 0 ABADLP CNC(=O)C[N@@H+]1CC[C@H](C[NH+](C)C)C1 603556945 346956570 /nfs/dbraw/zinc/95/65/70/346956570.db2.gz HQSUWYAHXSIXOM-SECBINFHSA-N 2 2 199.298 -0.384 20 0 ABADLP CNC(=O)C[N@H+]1CC[C@H](C[NH+](C)C)C1 603556945 346956571 /nfs/dbraw/zinc/95/65/71/346956571.db2.gz HQSUWYAHXSIXOM-SECBINFHSA-N 2 2 199.298 -0.384 20 0 ABADLP C[C@H](C(N)=O)[N@@H+]1CC[C@@H](C[NH+](C)C)C1 603939459 346960126 /nfs/dbraw/zinc/96/01/26/346960126.db2.gz QLBSWPCHEUXFJF-BDAKNGLRSA-N 2 2 199.298 -0.256 20 0 ABADLP C[C@H](C(N)=O)[N@H+]1CC[C@@H](C[NH+](C)C)C1 603939459 346960130 /nfs/dbraw/zinc/96/01/30/346960130.db2.gz QLBSWPCHEUXFJF-BDAKNGLRSA-N 2 2 199.298 -0.256 20 0 ABADLP C[C@H](C(N)=O)[N@@H+]1CC[C@H](C[NH+](C)C)C1 603939462 346960510 /nfs/dbraw/zinc/96/05/10/346960510.db2.gz QLBSWPCHEUXFJF-RKDXNWHRSA-N 2 2 199.298 -0.256 20 0 ABADLP C[C@H](C(N)=O)[N@H+]1CC[C@H](C[NH+](C)C)C1 603939462 346960512 /nfs/dbraw/zinc/96/05/12/346960512.db2.gz QLBSWPCHEUXFJF-RKDXNWHRSA-N 2 2 199.298 -0.256 20 0 ABADLP C[C@@H](C(N)=O)[N@@H+]1CC[C@H](C[NH+](C)C)C1 603939460 346960674 /nfs/dbraw/zinc/96/06/74/346960674.db2.gz QLBSWPCHEUXFJF-DTWKUNHWSA-N 2 2 199.298 -0.256 20 0 ABADLP C[C@@H](C(N)=O)[N@H+]1CC[C@H](C[NH+](C)C)C1 603939460 346960676 /nfs/dbraw/zinc/96/06/76/346960676.db2.gz QLBSWPCHEUXFJF-DTWKUNHWSA-N 2 2 199.298 -0.256 20 0 ABADLP C[C@@H](C(N)=O)[N@@H+]1CC[C@@H](C[NH+](C)C)C1 603939461 346960694 /nfs/dbraw/zinc/96/06/94/346960694.db2.gz QLBSWPCHEUXFJF-IUCAKERBSA-N 2 2 199.298 -0.256 20 0 ABADLP C[C@@H](C(N)=O)[N@H+]1CC[C@@H](C[NH+](C)C)C1 603939461 346960697 /nfs/dbraw/zinc/96/06/97/346960697.db2.gz QLBSWPCHEUXFJF-IUCAKERBSA-N 2 2 199.298 -0.256 20 0 ABADLP CC[N@H+](C)C[C@H]1CC[NH+](CC(N)=O)C1 608577936 347011594 /nfs/dbraw/zinc/01/15/94/347011594.db2.gz LAZWTLOISZCPOZ-SECBINFHSA-N 2 2 199.298 -0.255 20 0 ABADLP CC[N@@H+](C)C[C@H]1CC[NH+](CC(N)=O)C1 608577936 347011597 /nfs/dbraw/zinc/01/15/97/347011597.db2.gz LAZWTLOISZCPOZ-SECBINFHSA-N 2 2 199.298 -0.255 20 0 ABADLP CC[NH+](C)C[C@H]1CC[N@H+](CC(N)=O)C1 608577936 347011599 /nfs/dbraw/zinc/01/15/99/347011599.db2.gz LAZWTLOISZCPOZ-SECBINFHSA-N 2 2 199.298 -0.255 20 0 ABADLP CC[NH+](C)C[C@H]1CC[N@@H+](CC(N)=O)C1 608577936 347011601 /nfs/dbraw/zinc/01/16/01/347011601.db2.gz LAZWTLOISZCPOZ-SECBINFHSA-N 2 2 199.298 -0.255 20 0 ABADLP CC[N@H+](C)C[C@@H]1CC[NH+](CC(N)=O)C1 608577937 347011703 /nfs/dbraw/zinc/01/17/03/347011703.db2.gz LAZWTLOISZCPOZ-VIFPVBQESA-N 2 2 199.298 -0.255 20 0 ABADLP CC[N@@H+](C)C[C@@H]1CC[NH+](CC(N)=O)C1 608577937 347011704 /nfs/dbraw/zinc/01/17/04/347011704.db2.gz LAZWTLOISZCPOZ-VIFPVBQESA-N 2 2 199.298 -0.255 20 0 ABADLP CC[NH+](C)C[C@@H]1CC[N@H+](CC(N)=O)C1 608577937 347011707 /nfs/dbraw/zinc/01/17/07/347011707.db2.gz LAZWTLOISZCPOZ-VIFPVBQESA-N 2 2 199.298 -0.255 20 0 ABADLP CC[NH+](C)C[C@@H]1CC[N@@H+](CC(N)=O)C1 608577937 347011708 /nfs/dbraw/zinc/01/17/08/347011708.db2.gz LAZWTLOISZCPOZ-VIFPVBQESA-N 2 2 199.298 -0.255 20 0 ABADLP CN(Cc1c[nH+]c[nH]1)C(=O)C[NH+](C)C 616924677 347170136 /nfs/dbraw/zinc/17/01/36/347170136.db2.gz RWSBZZNBKLFSBW-UHFFFAOYSA-N 2 2 196.254 -0.070 20 0 ABADLP CN(Cc1c[nH]c[nH+]1)C(=O)C[NH+](C)C 616924677 347170138 /nfs/dbraw/zinc/17/01/38/347170138.db2.gz RWSBZZNBKLFSBW-UHFFFAOYSA-N 2 2 196.254 -0.070 20 0 ABADLP C[C@H](C(N)=O)[N@@H+]1C[C@H]2CCC[C@]2([NH3+])C1 621784655 347234689 /nfs/dbraw/zinc/23/46/89/347234689.db2.gz SBSKUBRSMPZUPB-MRTMQBJTSA-N 2 2 197.282 -0.327 20 0 ABADLP C[C@H](C(N)=O)[N@H+]1C[C@H]2CCC[C@]2([NH3+])C1 621784655 347234690 /nfs/dbraw/zinc/23/46/90/347234690.db2.gz SBSKUBRSMPZUPB-MRTMQBJTSA-N 2 2 197.282 -0.327 20 0 ABADLP C[C@H](C(N)=O)[N@@H+]1C[C@@H]2CCC[C@@]2([NH3+])C1 621784654 347234698 /nfs/dbraw/zinc/23/46/98/347234698.db2.gz SBSKUBRSMPZUPB-KHQFGBGNSA-N 2 2 197.282 -0.327 20 0 ABADLP C[C@H](C(N)=O)[N@H+]1C[C@@H]2CCC[C@@]2([NH3+])C1 621784654 347234700 /nfs/dbraw/zinc/23/47/00/347234700.db2.gz SBSKUBRSMPZUPB-KHQFGBGNSA-N 2 2 197.282 -0.327 20 0 ABADLP C[C@H](C(N)=O)[N@@H+]1C[C@@H]2CCC[C@]2([NH3+])C1 621784657 347234731 /nfs/dbraw/zinc/23/47/31/347234731.db2.gz SBSKUBRSMPZUPB-WEDXCCLWSA-N 2 2 197.282 -0.327 20 0 ABADLP C[C@H](C(N)=O)[N@H+]1C[C@@H]2CCC[C@]2([NH3+])C1 621784657 347234733 /nfs/dbraw/zinc/23/47/33/347234733.db2.gz SBSKUBRSMPZUPB-WEDXCCLWSA-N 2 2 197.282 -0.327 20 0 ABADLP CC[N@H+](CC[NH3+])CCOCC[NH3+] 629557643 347350449 /nfs/dbraw/zinc/35/04/49/347350449.db2.gz AIPKOZBIZVBXDP-UHFFFAOYSA-N 3 2 175.276 -0.758 20 0 ABADLP CC[N@@H+](CC[NH3+])CCOCC[NH3+] 629557643 347350452 /nfs/dbraw/zinc/35/04/52/347350452.db2.gz AIPKOZBIZVBXDP-UHFFFAOYSA-N 3 2 175.276 -0.758 20 0 ABADLP CC[N@H+](CC[NH3+])C[C@@H](COC)OC 629558583 347350743 /nfs/dbraw/zinc/35/07/43/347350743.db2.gz JSCQBBNUZAHEPP-VIFPVBQESA-N 2 2 190.287 -0.072 20 0 ABADLP CC[N@@H+](CC[NH3+])C[C@@H](COC)OC 629558583 347350747 /nfs/dbraw/zinc/35/07/47/347350747.db2.gz JSCQBBNUZAHEPP-VIFPVBQESA-N 2 2 190.287 -0.072 20 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ABADLP [NH3+][C@@H]1CC[N@@H+](CCc2cn[nH]c2)C1 306488953 351936549 /nfs/dbraw/zinc/93/65/49/351936549.db2.gz LHIRNOUAFIAIFG-SECBINFHSA-N 2 2 180.255 -0.015 20 0 ABADLP C[N@@H+]1C[C@@H](O)C[C@H]1C[NH3+] 306826237 351967442 /nfs/dbraw/zinc/96/74/42/351967442.db2.gz ZPOXBKJTQMEVHK-WDSKDSINSA-N 2 2 130.191 -0.990 20 0 ABADLP C[N@H+]1C[C@@H](O)C[C@H]1C[NH3+] 306826237 351967443 /nfs/dbraw/zinc/96/74/43/351967443.db2.gz ZPOXBKJTQMEVHK-WDSKDSINSA-N 2 2 130.191 -0.990 20 0 ABADLP Cn1cc[nH+]c1CNC(=O)[C@H]1CC[NH2+]1 306972749 351979173 /nfs/dbraw/zinc/97/91/73/351979173.db2.gz LEXIQIBCPGNXGW-SSDOTTSWSA-N 2 2 194.238 -0.602 20 0 ABADLP Cn1c[nH+]cc1CN[C@@H]1CC[NH2+]C1 307345006 352005762 /nfs/dbraw/zinc/00/57/62/352005762.db2.gz VXJMROKGZMOMJF-MRVPVSSYSA-N 2 2 180.255 -0.128 20 0 ABADLP C[NH2+]C[C@H]1C[C@H](OC)C[N@H+]1C 307487054 352016451 /nfs/dbraw/zinc/01/64/51/352016451.db2.gz CKGRNRCRPCDFOF-SFYZADRCSA-N 2 2 158.245 -0.075 20 0 ABADLP C[NH2+]C[C@@H]1C[C@@H](OC)C[N@@H+]1C 307487052 352016430 /nfs/dbraw/zinc/01/64/30/352016430.db2.gz CKGRNRCRPCDFOF-JGVFFNPUSA-N 2 2 158.245 -0.075 20 0 ABADLP C[NH2+]C[C@@H]1C[C@@H](OC)C[N@H+]1C 307487052 352016431 /nfs/dbraw/zinc/01/64/31/352016431.db2.gz CKGRNRCRPCDFOF-JGVFFNPUSA-N 2 2 158.245 -0.075 20 0 ABADLP C[NH2+]C[C@H]1C[C@H](OC)C[N@@H+]1C 307487054 352016449 /nfs/dbraw/zinc/01/64/49/352016449.db2.gz CKGRNRCRPCDFOF-SFYZADRCSA-N 2 2 158.245 -0.075 20 0 ABADLP C[NH2+]C[C@H]1C[C@@H](OC)C[N@@H+]1C 307487051 352016596 /nfs/dbraw/zinc/01/65/96/352016596.db2.gz CKGRNRCRPCDFOF-HTQZYQBOSA-N 2 2 158.245 -0.075 20 0 ABADLP C[NH2+]C[C@H]1C[C@@H](OC)C[N@H+]1C 307487051 352016600 /nfs/dbraw/zinc/01/66/00/352016600.db2.gz CKGRNRCRPCDFOF-HTQZYQBOSA-N 2 2 158.245 -0.075 20 0 ABADLP CC(C)([NH3+])C[N@@H+]1CCC[C@H]1C(N)=O 307506764 352018030 /nfs/dbraw/zinc/01/80/30/352018030.db2.gz YPHJIBXIURPWCK-ZETCQYMHSA-N 2 2 185.271 -0.327 20 0 ABADLP CC(C)([NH3+])C[N@H+]1CCC[C@H]1C(N)=O 307506764 352018031 /nfs/dbraw/zinc/01/80/31/352018031.db2.gz YPHJIBXIURPWCK-ZETCQYMHSA-N 2 2 185.271 -0.327 20 0 ABADLP CC(C)([NH3+])C[N@@H+]1CCC[C@@H]1C(N)=O 307506762 352018138 /nfs/dbraw/zinc/01/81/38/352018138.db2.gz YPHJIBXIURPWCK-SSDOTTSWSA-N 2 2 185.271 -0.327 20 0 ABADLP CC(C)([NH3+])C[N@H+]1CCC[C@@H]1C(N)=O 307506762 352018142 /nfs/dbraw/zinc/01/81/42/352018142.db2.gz YPHJIBXIURPWCK-SSDOTTSWSA-N 2 2 185.271 -0.327 20 0 ABADLP C[C@H]1C[C@H]([NH3+])C[N@@H+]1CCn1cncn1 307554446 352022160 /nfs/dbraw/zinc/02/21/60/352022160.db2.gz WUVQDSZCHUPZLQ-IUCAKERBSA-N 2 2 195.270 -0.300 20 0 ABADLP C[C@H]1C[C@H]([NH3+])C[N@H+]1CCn1cncn1 307554446 352022163 /nfs/dbraw/zinc/02/21/63/352022163.db2.gz WUVQDSZCHUPZLQ-IUCAKERBSA-N 2 2 195.270 -0.300 20 0 ABADLP C[C@H]1C[C@@H]([NH3+])C[N@@H+]1CCn1cncn1 307554445 352022200 /nfs/dbraw/zinc/02/22/00/352022200.db2.gz WUVQDSZCHUPZLQ-DTWKUNHWSA-N 2 2 195.270 -0.300 20 0 ABADLP C[C@H]1C[C@@H]([NH3+])C[N@H+]1CCn1cncn1 307554445 352022204 /nfs/dbraw/zinc/02/22/04/352022204.db2.gz WUVQDSZCHUPZLQ-DTWKUNHWSA-N 2 2 195.270 -0.300 20 0 ABADLP C[C@@H]1C[C@H]([NH3+])C[N@@H+]1CCn1cncn1 307554444 352022277 /nfs/dbraw/zinc/02/22/77/352022277.db2.gz WUVQDSZCHUPZLQ-BDAKNGLRSA-N 2 2 195.270 -0.300 20 0 ABADLP C[C@@H]1C[C@H]([NH3+])C[N@H+]1CCn1cncn1 307554444 352022281 /nfs/dbraw/zinc/02/22/81/352022281.db2.gz WUVQDSZCHUPZLQ-BDAKNGLRSA-N 2 2 195.270 -0.300 20 0 ABADLP C[C@@H]1C[C@@H]([NH3+])C[N@@H+]1CCn1cncn1 307554447 352022288 /nfs/dbraw/zinc/02/22/88/352022288.db2.gz WUVQDSZCHUPZLQ-RKDXNWHRSA-N 2 2 195.270 -0.300 20 0 ABADLP C[C@@H]1C[C@@H]([NH3+])C[N@H+]1CCn1cncn1 307554447 352022290 /nfs/dbraw/zinc/02/22/90/352022290.db2.gz WUVQDSZCHUPZLQ-RKDXNWHRSA-N 2 2 195.270 -0.300 20 0 ABADLP CN(CC[NH3+])Cc1[nH]cc[nH+]1 307690171 352032685 /nfs/dbraw/zinc/03/26/85/352032685.db2.gz OIJHTDBMEYUCGR-UHFFFAOYSA-N 2 2 154.217 -0.200 20 0 ABADLP C[C@H](CC(=O)N(C)C)[NH2+][C@@H]1CC[NH2+]C1 308474042 352051726 /nfs/dbraw/zinc/05/17/26/352051726.db2.gz CWKUDFKAUMPVPO-RKDXNWHRSA-N 2 2 199.298 -0.195 20 0 ABADLP C[C@@H](CC(=O)N(C)C)[NH2+][C@@H]1CC[NH2+]C1 308474040 352051817 /nfs/dbraw/zinc/05/18/17/352051817.db2.gz CWKUDFKAUMPVPO-DTWKUNHWSA-N 2 2 199.298 -0.195 20 0 ABADLP C[C@@H]1C[N@H+](C)CCN1C(=O)C[NH+](C)C 334958195 352086188 /nfs/dbraw/zinc/08/61/88/352086188.db2.gz HSEQJZONRREUJJ-SECBINFHSA-N 2 2 199.298 -0.290 20 0 ABADLP C[C@@H]1C[N@@H+](C)CCN1C(=O)C[NH+](C)C 334958195 352086192 /nfs/dbraw/zinc/08/61/92/352086192.db2.gz HSEQJZONRREUJJ-SECBINFHSA-N 2 2 199.298 -0.290 20 0 ABADLP CC[NH2+][C@H]1C[NH2+]CC[C@@H]1O 536952692 352191536 /nfs/dbraw/zinc/19/15/36/352191536.db2.gz DRKZXPIYYYVOBR-BQBZGAKWSA-N 2 2 144.218 -0.681 20 0 ABADLP CCC[NH2+][C@H]1C[NH2+]CC[C@@H]1O 536954400 352191970 /nfs/dbraw/zinc/19/19/70/352191970.db2.gz LOZQZZFAEYRBEQ-YUMQZZPRSA-N 2 2 158.245 -0.291 20 0 ABADLP COCCC[NH2+][C@H]1C[NH2+]CC[C@@H]1O 536954275 352191985 /nfs/dbraw/zinc/19/19/85/352191985.db2.gz KMFYCELMWXKOHB-IUCAKERBSA-N 2 2 188.271 -0.665 20 0 ABADLP CC(C)[NH2+][C@H]1C[NH2+]CC[C@@H]1O 536954204 352192007 /nfs/dbraw/zinc/19/20/07/352192007.db2.gz JYECZBPBZGLXPP-YUMQZZPRSA-N 2 2 158.245 -0.293 20 0 ABADLP O[C@H]1CC[NH2+]C[C@@H]1[NH2+]CC1CC1 536955358 352192576 /nfs/dbraw/zinc/19/25/76/352192576.db2.gz RKEBVDDUDPLGSK-IUCAKERBSA-N 2 2 170.256 -0.291 20 0 ABADLP O[C@H]1CC[NH2+]C[C@@H]1[NH2+]C1CC1 536955963 352193059 /nfs/dbraw/zinc/19/30/59/352193059.db2.gz WKNCLQLJVCTFLE-YUMQZZPRSA-N 2 2 156.229 -0.539 20 0 ABADLP C[C@@H]1C[C@H]([NH3+])C[N@@H+]1CCO 575461218 352246564 /nfs/dbraw/zinc/24/65/64/352246564.db2.gz NSHMOZIREURWMZ-RQJHMYQMSA-N 2 2 144.218 -0.600 20 0 ABADLP C[C@@H]1C[C@H]([NH3+])C[N@H+]1CCO 575461218 352246567 /nfs/dbraw/zinc/24/65/67/352246567.db2.gz NSHMOZIREURWMZ-RQJHMYQMSA-N 2 2 144.218 -0.600 20 0 ABADLP C[C@H]1C[C@@H]([NH3+])C[N@@H+]1CCO 575461216 352246749 /nfs/dbraw/zinc/24/67/49/352246749.db2.gz NSHMOZIREURWMZ-NKWVEPMBSA-N 2 2 144.218 -0.600 20 0 ABADLP C[C@H]1C[C@@H]([NH3+])C[N@H+]1CCO 575461216 352246751 /nfs/dbraw/zinc/24/67/51/352246751.db2.gz 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C[C@@H](C(N)=O)[NH+]1CCC(C)([NH3+])CC1 575498346 352394606 /nfs/dbraw/zinc/39/46/06/352394606.db2.gz XQQPDDYURJSENX-ZETCQYMHSA-N 2 2 185.271 -0.327 20 0 ABADLP C[C@H](C(N)=O)[NH+]1CCC(C)([NH3+])CC1 575498345 352394665 /nfs/dbraw/zinc/39/46/65/352394665.db2.gz XQQPDDYURJSENX-SSDOTTSWSA-N 2 2 185.271 -0.327 20 0 ABADLP [NH3+]CC[N@@H+]1CCC[C@@H](n2ccnn2)C1 643894883 353008552 /nfs/dbraw/zinc/00/85/52/353008552.db2.gz DFOFGMKQPIQWBE-SECBINFHSA-N 2 2 195.270 -0.126 20 0 ABADLP [NH3+]CC[N@H+]1CCC[C@@H](n2ccnn2)C1 643894883 353008553 /nfs/dbraw/zinc/00/85/53/353008553.db2.gz DFOFGMKQPIQWBE-SECBINFHSA-N 2 2 195.270 -0.126 20 0 ABADLP C[C@@H]([NH2+][C@@H]1CCCC[C@H]1[NH3+])C(N)=O 643895031 353008574 /nfs/dbraw/zinc/00/85/74/353008574.db2.gz AMQGAMDYFVFHMO-BWZBUEFSSA-N 2 2 185.271 -0.280 20 0 ABADLP CCNC(=O)C[NH2+][C@@H]1CCCC[C@H]1[NH3+] 643895038 353008603 /nfs/dbraw/zinc/00/86/03/353008603.db2.gz JSDKFHIWXLLXLS-RKDXNWHRSA-N 2 2 199.298 -0.018 20 0 ABADLP [NH3+]CC[N@@H+]1CCC[C@H](n2ccnn2)C1 643894884 353008679 /nfs/dbraw/zinc/00/86/79/353008679.db2.gz DFOFGMKQPIQWBE-VIFPVBQESA-N 2 2 195.270 -0.126 20 0 ABADLP [NH3+]CC[N@H+]1CCC[C@H](n2ccnn2)C1 643894884 353008682 /nfs/dbraw/zinc/00/86/82/353008682.db2.gz DFOFGMKQPIQWBE-VIFPVBQESA-N 2 2 195.270 -0.126 20 0 ABADLP [NH3+][C@@H]1CCCC[C@H]1[NH2+][C@@H]1CCNC1=O 643895118 353008820 /nfs/dbraw/zinc/00/88/20/353008820.db2.gz QEVQEIKAIDTTAC-IWSPIJDZSA-N 2 2 197.282 -0.266 20 0 ABADLP [NH3+][C@@H]1CCCC[C@H]1[NH2+][C@H]1CCNC1=O 643895117 353008848 /nfs/dbraw/zinc/00/88/48/353008848.db2.gz QEVQEIKAIDTTAC-HLTSFMKQSA-N 2 2 197.282 -0.266 20 0 ABADLP C[C@H]([NH2+][C@@H]1CCCC[C@H]1[NH3+])C(N)=O 643895032 353008858 /nfs/dbraw/zinc/00/88/58/353008858.db2.gz AMQGAMDYFVFHMO-XLPZGREQSA-N 2 2 185.271 -0.280 20 0 ABADLP CNC(=O)C[NH2+][C@@H]1CCCC[C@H]1[NH3+] 643895034 353009040 /nfs/dbraw/zinc/00/90/40/353009040.db2.gz FBFAESKDGWGJEW-HTQZYQBOSA-N 2 2 185.271 -0.408 20 0 ABADLP C[N@@H+]1CC[C@H](O)[C@@H]([NH3+])C1 146657761 371664446 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CC[C@@H]([NH3+])C(=O)NCCc1[nH]cc[nH+]1 125154667 1169170725 /nfs/dbraw/zinc/17/07/25/1169170725.db2.gz MPOVDJQBKZRWMC-SSDOTTSWSA-N 2 2 196.254 -0.194 20 0 ABADLP C[C@H](C[NH3+])C(=O)NCCc1[nH]cc[nH+]1 125030049 1169170766 /nfs/dbraw/zinc/17/07/66/1169170766.db2.gz MQQRCRJPCXDINW-SSDOTTSWSA-N 2 2 196.254 -0.337 20 0 ABADLP C[NH+](C)CC(=O)NC[C@@H]1CC[N@@H+]1C 722392050 673951307 /nfs/dbraw/zinc/95/13/07/673951307.db2.gz MAIUVDILTRPNQD-QMMMGPOBSA-N 2 2 185.271 -0.632 20 0 ABADLP C[NH+](C)CC(=O)NC[C@@H]1CC[N@H+]1C 722392050 673951309 /nfs/dbraw/zinc/95/13/09/673951309.db2.gz MAIUVDILTRPNQD-QMMMGPOBSA-N 2 2 185.271 -0.632 20 0 ABADLP C[C@@H](C[NH3+])C(=O)NCCc1[nH]cc[nH+]1 125029843 1169171577 /nfs/dbraw/zinc/17/15/77/1169171577.db2.gz MQQRCRJPCXDINW-ZETCQYMHSA-N 2 2 196.254 -0.337 20 0 ABADLP C[NH+](C)CC(=O)NC[C@H]1CC[N@@H+]1C 722392049 673951524 /nfs/dbraw/zinc/95/15/24/673951524.db2.gz MAIUVDILTRPNQD-MRVPVSSYSA-N 2 2 185.271 -0.632 20 0 ABADLP C[NH+](C)CC(=O)NC[C@H]1CC[N@H+]1C 722392049 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