smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[NH+]1CCN(c2ccc[nH+]c2N)CC1 96029497 536424889 /nfs/dbraw/zinc/42/48/89/536424889.db2.gz BOMRADAXQDYILQ-UHFFFAOYSA-N 2 2 192.266 0.416 50 0 ACAALP C[NH+](C)CCn1c[nH+]c(N)c1 74342837 537870240 /nfs/dbraw/zinc/87/02/40/537870240.db2.gz ACXKHZXAAKZXNQ-UHFFFAOYSA-N 2 2 154.217 0.027 50 0 ACAALP C[N@@H+]1C[C@H]([NH3+])C(C)(C)C1 76572233 537872438 /nfs/dbraw/zinc/87/24/38/537872438.db2.gz NRLXIAXXAJJILW-LURJTMIESA-N 2 2 128.219 0.285 50 0 ACAALP C[N@H+]1C[C@H]([NH3+])C(C)(C)C1 76572233 537872447 /nfs/dbraw/zinc/87/24/47/537872447.db2.gz NRLXIAXXAJJILW-LURJTMIESA-N 2 2 128.219 0.285 50 0 ACAALP C[N@@H+]1C[C@@H]([NH3+])C(C)(C)C1 76572235 537873040 /nfs/dbraw/zinc/87/30/40/537873040.db2.gz NRLXIAXXAJJILW-ZCFIWIBFSA-N 2 2 128.219 0.285 50 0 ACAALP C[N@H+]1C[C@@H]([NH3+])C(C)(C)C1 76572235 537873050 /nfs/dbraw/zinc/87/30/50/537873050.db2.gz NRLXIAXXAJJILW-ZCFIWIBFSA-N 2 2 128.219 0.285 50 0 ACAALP Cc1[nH]c(C[NH3+])c(C)[nH+]1 82320743 537882745 /nfs/dbraw/zinc/88/27/45/537882745.db2.gz GEZOFSFHYQGWNK-UHFFFAOYSA-N 2 2 125.175 0.485 50 0 ACAALP C[C@H]([NH3+])c1c[nH+]cn1C 82835900 537891084 /nfs/dbraw/zinc/89/10/84/537891084.db2.gz ARKPMOZBRKFUHB-YFKPBYRVSA-N 2 2 125.175 0.440 50 0 ACAALP Cc1cc(N)[nH+]c(C)c1C[NH3+] 104401011 537953537 /nfs/dbraw/zinc/95/35/37/537953537.db2.gz BSEXLDBVQJQABI-UHFFFAOYSA-N 2 2 151.213 0.739 50 0 ACAALP C[C@H](C[NH3+])c1[nH]cc[nH+]1 82835906 573226908 /nfs/dbraw/zinc/22/69/08/573226908.db2.gz ZKVYCQSCJORSLS-RXMQYKEDSA-N 2 2 125.175 0.472 50 0 ACAALP C[NH+](C)[C@@H]1CC[C@H]1[NH3+] 211971826 573637338 /nfs/dbraw/zinc/63/73/38/573637338.db2.gz WOVCKCWRYAHUDR-PHDIDXHHSA-N 2 2 114.192 0.038 50 0 ACAALP C[NH+]1CCC([N@@H+]2CCC[C@@H](O)C2)CC1 215145 571683969 /nfs/dbraw/zinc/68/39/69/571683969.db2.gz FNRJKUVAKQTQCR-LLVKDONJSA-N 2 2 198.310 0.537 50 0 ACAALP C[NH+]1CCC([N@H+]2CCC[C@@H](O)C2)CC1 215145 571683971 /nfs/dbraw/zinc/68/39/71/571683971.db2.gz FNRJKUVAKQTQCR-LLVKDONJSA-N 2 2 198.310 0.537 50 0 ACAALP C[NH+]1CCC([N@@H+]2CCC[C@H](O)C2)CC1 215152 571684063 /nfs/dbraw/zinc/68/40/63/571684063.db2.gz FNRJKUVAKQTQCR-NSHDSACASA-N 2 2 198.310 0.537 50 0 ACAALP C[NH+]1CCC([N@H+]2CCC[C@H](O)C2)CC1 215152 571684068 /nfs/dbraw/zinc/68/40/68/571684068.db2.gz FNRJKUVAKQTQCR-NSHDSACASA-N 2 2 198.310 0.537 50 0 ACAALP C[NH+]1CCC([N@@H+]2CCC[C@H]2CO)CC1 213259 571684577 /nfs/dbraw/zinc/68/45/77/571684577.db2.gz YOFWIWYGRJYEAY-NSHDSACASA-N 2 2 198.310 0.537 50 0 ACAALP C[NH+]1CCC([N@H+]2CCC[C@H]2CO)CC1 213259 571684581 /nfs/dbraw/zinc/68/45/81/571684581.db2.gz YOFWIWYGRJYEAY-NSHDSACASA-N 2 2 198.310 0.537 50 0 ACAALP C[NH+]1CCC([N@@H+]2CCC[C@@H]2CO)CC1 213266 571685067 /nfs/dbraw/zinc/68/50/67/571685067.db2.gz YOFWIWYGRJYEAY-LLVKDONJSA-N 2 2 198.310 0.537 50 0 ACAALP C[NH+]1CCC([N@H+]2CCC[C@@H]2CO)CC1 213266 571685070 /nfs/dbraw/zinc/68/50/70/571685070.db2.gz YOFWIWYGRJYEAY-LLVKDONJSA-N 2 2 198.310 0.537 50 0 ACAALP CCn1c(C[NH3+])c[nH+]c1C 17810678 572117481 /nfs/dbraw/zinc/11/74/81/572117481.db2.gz WIRJLFYNFLZINJ-UHFFFAOYSA-N 2 2 139.202 0.670 50 0 ACAALP C[C@H]([NH3+])Cc1[nH+]ccn1C 20445986 572618757 /nfs/dbraw/zinc/61/87/57/572618757.db2.gz ISORIIDIGILCPX-LURJTMIESA-N 2 2 139.202 0.310 50 0 ACAALP C[N@@H+]1CCC[C@]2(CO)CC[NH2+]C[C@@H]12 238293091 573159915 /nfs/dbraw/zinc/15/99/15/573159915.db2.gz UMISLVSTLDGOAD-NXEZZACHSA-N 2 2 184.283 0.053 50 0 ACAALP C[N@H+]1CCC[C@]2(CO)CC[NH2+]C[C@@H]12 238293091 573159925 /nfs/dbraw/zinc/15/99/25/573159925.db2.gz UMISLVSTLDGOAD-NXEZZACHSA-N 2 2 184.283 0.053 50 0 ACAALP c1c[nH+]c(C2C[NH2+]C2)[nH]1 104694201 573197131 /nfs/dbraw/zinc/19/71/31/573197131.db2.gz FUUJTHNKOCYTDT-UHFFFAOYSA-N 2 2 123.159 0.097 50 0 ACAALP [NH3+]C1CN(c2[nH]c3ccccc3[nH+]2)C1 83636554 573575624 /nfs/dbraw/zinc/57/56/24/573575624.db2.gz XTEYOIRWTNWSNF-UHFFFAOYSA-N 2 2 188.234 0.710 50 0 ACAALP CN(C)c1cc[nH+]c(C[NH3+])c1 39080234 486722931 /nfs/dbraw/zinc/72/29/31/486722931.db2.gz CBBNMRHBOTWANO-UHFFFAOYSA-N 2 2 151.213 0.606 50 0 ACAALP Cc1[nH+]c[nH]c1CN1CCC([NH3+])CC1 74245741 486797873 /nfs/dbraw/zinc/79/78/73/486797873.db2.gz AQCOIWGWWZFIND-UHFFFAOYSA-N 2 2 194.282 0.641 50 0 ACAALP Cc1nc[nH]c1C[NH+]1CCC([NH3+])CC1 74245741 486797871 /nfs/dbraw/zinc/79/78/71/486797871.db2.gz AQCOIWGWWZFIND-UHFFFAOYSA-N 2 2 194.282 0.641 50 0 ACAALP Cc1c[nH]c([C@H]2CC[NH2+]C2)[nH+]1 82841073 486826189 /nfs/dbraw/zinc/82/61/89/486826189.db2.gz CKXAPDZJOITDJS-ZETCQYMHSA-N 2 2 151.213 0.795 50 0 ACAALP Cc1c[nH]c([C@@H]2CC[NH2+]C2)[nH+]1 82841071 486826479 /nfs/dbraw/zinc/82/64/79/486826479.db2.gz CKXAPDZJOITDJS-SSDOTTSWSA-N 2 2 151.213 0.795 50 0 ACAALP Cc1[nH+]c[nH]c1CN1CC[NH2+]CC1 82873069 486828672 /nfs/dbraw/zinc/82/86/72/486828672.db2.gz TVWTYXZMDOGPFM-UHFFFAOYSA-N 2 2 180.255 0.123 50 0 ACAALP F[C@H]1C[NH2+]CC[C@H]1[NH+]1CCCC1 117727151 486927646 /nfs/dbraw/zinc/92/76/46/486927646.db2.gz MVMMIILUFKFCNK-DTWKUNHWSA-N 2 2 172.247 0.782 50 0 ACAALP Nc1[nH]c2cc3[nH]c(N)[nH+]c3cc2[nH+]1 5323080 1188765366 /nfs/dbraw/zinc/76/53/66/1188765366.db2.gz BBWUQFVWKFVJPF-UHFFFAOYSA-N 2 2 188.194 0.604 50 0 ACAALP COCCC[N@@H+]1C[C@@H]2CC[C@H]1C[NH2+]C2 824390214 698108631 /nfs/dbraw/zinc/10/86/31/698108631.db2.gz UFJQWOGMISZWOS-MNOVXSKESA-N 2 2 198.310 0.707 50 0 ACAALP COCCC[N@H+]1C[C@@H]2CC[C@H]1C[NH2+]C2 824390214 698108636 /nfs/dbraw/zinc/10/86/36/698108636.db2.gz UFJQWOGMISZWOS-MNOVXSKESA-N 2 2 198.310 0.707 50 0 ACAALP Cc1cc(N2CCC([NH3+])CC2)nc[nH+]1 11849441 132182265 /nfs/dbraw/zinc/18/22/65/132182265.db2.gz IGTZGQVCOZRJMJ-UHFFFAOYSA-N 2 2 192.266 0.713 50 0 ACAALP Cc1cc(N2CC[NH2+]CC2)nc[nH+]1 11849502 132182841 /nfs/dbraw/zinc/18/28/41/132182841.db2.gz QTCMVXOPACNERD-UHFFFAOYSA-N 2 2 178.239 0.195 50 0 in-vitro ACAALP Nc1ccc(N2CC[NH2+]CC2)c[nH+]1 19773226 132184769 /nfs/dbraw/zinc/18/47/69/132184769.db2.gz VBBGHNGROGZGHG-UHFFFAOYSA-N 2 2 178.239 0.073 50 0 ACAALP C[NH+]1CCN(c2ccc(N)[nH+]c2)CC1 19868051 132184872 /nfs/dbraw/zinc/18/48/72/132184872.db2.gz QDMPMBFLXOWHRY-UHFFFAOYSA-N 2 2 192.266 0.416 50 0 in-vitro ACAALP Cc1nc(N2CC[NH2+]CC2)cc[nH+]1 34382294 132187658 /nfs/dbraw/zinc/18/76/58/132187658.db2.gz WYEQVNKICBCRPY-UHFFFAOYSA-N 2 2 178.239 0.195 50 0 in-vitro ACAALP Cc1cc(N2CCC[C@@H]([NH3+])C2)nc[nH+]1 41030350 132190502 /nfs/dbraw/zinc/19/05/02/132190502.db2.gz KZDVRUBEWMFQOK-SECBINFHSA-N 2 2 192.266 0.713 50 0 in-vitro ACAALP Cc1cc(N2CCC[C@H]([NH3+])C2)nc[nH+]1 41030349 132190851 /nfs/dbraw/zinc/19/08/51/132190851.db2.gz KZDVRUBEWMFQOK-VIFPVBQESA-N 2 2 192.266 0.713 50 0 in-vitro ACAALP Cc1nc(N2CCC([NH3+])CC2)cc[nH+]1 54935123 132192620 /nfs/dbraw/zinc/19/26/20/132192620.db2.gz UXJXGDDZKLKKEW-UHFFFAOYSA-N 2 2 192.266 0.713 50 0 ACAALP COc1cc[nH+]c(N2CC[NH2+]CC2)c1 57218701 132193132 /nfs/dbraw/zinc/19/31/32/132193132.db2.gz GGFWCDNEFMGGMQ-UHFFFAOYSA-N 2 2 193.250 0.500 50 0 in-vitro ACAALP C[NH+]1CCN(c2cccc(N)[nH+]2)CC1 72192459 132193696 /nfs/dbraw/zinc/19/36/96/132193696.db2.gz SBHJKIRVTPGZOV-UHFFFAOYSA-N 2 2 192.266 0.416 50 0 ACAALP C[C@H]1C[NH+](C2CC[NH2+]CC2)C[C@H](C)O1 299479 342933275 /nfs/dbraw/zinc/93/32/75/342933275.db2.gz MYYJFAYHVMWIDI-UWVGGRQHSA-N 2 2 198.310 0.848 50 0 in-vitro ACAALP C[NH+](C)[C@@]1(C[NH3+])CCSC1 19436341 343055226 /nfs/dbraw/zinc/05/52/26/343055226.db2.gz QSPJOBDYLWKZPW-SSDOTTSWSA-N 2 2 160.286 0.382 50 0 in-vitro ACAALP C[NH2+]CC[NH+]1CCCCC1 19685464 343057886 /nfs/dbraw/zinc/05/78/86/343057886.db2.gz KCAUHAHOMIRXAN-UHFFFAOYSA-N 2 2 142.246 0.692 50 0 in-vitro ACAALP CN(C)CC[NH2+]C1CC[NH+](C)CC1 19702502 343058531 /nfs/dbraw/zinc/05/85/31/343058531.db2.gz UXUAHYOQBHTTML-UHFFFAOYSA-N 2 2 185.315 0.232 50 0 in-vitro ACAALP Cc1c[nH]c(CC[NH3+])[nH+]1 19737050 343060032 /nfs/dbraw/zinc/06/00/32/343060032.db2.gz QADXALVFVOKVJB-UHFFFAOYSA-N 2 2 125.175 0.219 50 0 in-vitro ACAALP C[NH+](C)[C@H]1CCCC[NH2+]C1 19947718 343064911 /nfs/dbraw/zinc/06/49/11/343064911.db2.gz RRKCNYMLYVVFAP-QMMMGPOBSA-N 2 2 142.246 0.690 50 0 in-vitro ACAALP CCn1cc(C[NH2+]CC[NH3+])c(C)n1 19957636 343065306 /nfs/dbraw/zinc/06/53/06/343065306.db2.gz QLOOCPDYZDPLJK-UHFFFAOYSA-N 2 2 182.271 0.260 50 0 ACAALP CC[C@H]1C[N@@H+]2CCC[C@@H]2C[NH2+]1 26472109 343088720 /nfs/dbraw/zinc/08/87/20/343088720.db2.gz VJSUDAXXXXTREH-DTWKUNHWSA-N 2 2 154.257 0.833 50 0 in-vitro ACAALP CC[C@H]1C[N@H+]2CCC[C@@H]2C[NH2+]1 26472109 343088721 /nfs/dbraw/zinc/08/87/21/343088721.db2.gz VJSUDAXXXXTREH-DTWKUNHWSA-N 2 2 154.257 0.833 50 0 in-vitro ACAALP C[NH2+]CC[NH2+]Cc1ccccc1 32629249 343103213 /nfs/dbraw/zinc/10/32/13/343103213.db2.gz HUQLOABSMDKQBW-UHFFFAOYSA-N 2 2 164.252 0.996 50 0 in-vitro ACAALP Cc1cn(CCC[NH3+])c[nH+]1 34439392 343119395 /nfs/dbraw/zinc/11/93/95/343119395.db2.gz BJQQCZZHUZGXKN-UHFFFAOYSA-N 2 2 139.202 0.540 50 0 ACAALP C[NH+](C)C[C@@H]1CCCC[NH2+]1 38193761 343185720 /nfs/dbraw/zinc/18/57/20/343185720.db2.gz TVQYLBWVRBQOGI-QMMMGPOBSA-N 2 2 142.246 0.690 50 0 in-vitro ACAALP CCn1cc[nH+]c1CN1CC[NH2+]CC1 54743404 343328529 /nfs/dbraw/zinc/32/85/29/343328529.db2.gz POOUPOSIFGYLPV-UHFFFAOYSA-N 2 2 194.282 0.308 50 0 in-vitro ACAALP C[C@H]([NH3+])C1([NH+]2CCOCC2)CCCC1 71373479 343552546 /nfs/dbraw/zinc/55/25/46/343552546.db2.gz ATFSZHZPWJAUHO-JTQLQIEISA-N 2 2 198.310 0.979 50 0 in-vitro ACAALP Cc1[nH+]ccn1-c1cc(N)[nH+]cn1 72192632 343559982 /nfs/dbraw/zinc/55/99/82/343559982.db2.gz RGWFKUKKGLNZCM-UHFFFAOYSA-N 2 2 175.195 0.553 50 0 ACAALP CC(C)[NH+]1CC2(C[NH2+]C2)C1 95496185 343683892 /nfs/dbraw/zinc/68/38/92/343683892.db2.gz OJCXCNAXUUGKLW-UHFFFAOYSA-N 2 2 140.230 0.300 50 0 in-vitro ACAALP C[NH2+]CC1([NH+](C)C)CCC1 95942484 343692419 /nfs/dbraw/zinc/69/24/19/343692419.db2.gz GZUHGBJYQNEWOR-UHFFFAOYSA-N 2 2 142.246 0.690 50 0 in-vitro ACAALP C1=CC[NH+]([C@@H]2CC[NH2+]C2)C1 100643900 166075638 /nfs/dbraw/zinc/07/56/38/166075638.db2.gz FYCKEVJFNSIBQD-MRVPVSSYSA-N 2 2 138.214 0.220 50 0 in-vitro ACAALP C1=CC[NH+]([C@H]2CC[NH2+]C2)C1 100643904 166076240 /nfs/dbraw/zinc/07/62/40/166076240.db2.gz FYCKEVJFNSIBQD-QMMMGPOBSA-N 2 2 138.214 0.220 50 0 in-vitro ACAALP C1CC([NH+]2CCOCC2)CC[NH2+]1 299484 166082964 /nfs/dbraw/zinc/08/29/64/166082964.db2.gz YYBXNWIRMJXEQJ-UHFFFAOYSA-N 2 2 170.256 0.071 50 0 in-vitro ACAALP C1CC[NH+](C[C@@H]2C[NH2+]CCO2)C1 34332140 166090700 /nfs/dbraw/zinc/09/07/00/166090700.db2.gz GMGVKXVKOAWGME-VIFPVBQESA-N 2 2 170.256 0.071 50 0 in-vitro ACAALP C1CC[C@@H](CC[NH+]2CCOCC2)[NH2+]C1 3882650 166091999 /nfs/dbraw/zinc/09/19/99/166091999.db2.gz FUJBQZFRRCQXTB-NSHDSACASA-N 2 2 198.310 0.851 50 0 in-vitro ACAALP C1CC[NH+](C[C@@H]2C[NH2+]CCO2)CC1 4129030 166092170 /nfs/dbraw/zinc/09/21/70/166092170.db2.gz AZDXOXWFGNQSPC-JTQLQIEISA-N 2 2 184.283 0.461 50 0 ACAALP C1CC[NH+](C[C@H]2C[NH2+]CCO2)CC1 4129032 166092474 /nfs/dbraw/zinc/09/24/74/166092474.db2.gz AZDXOXWFGNQSPC-SNVBAGLBSA-N 2 2 184.283 0.461 50 0 ACAALP C1CC[NH+](C[C@H]2C[NH2+]CCO2)C1 34332141 166092596 /nfs/dbraw/zinc/09/25/96/166092596.db2.gz GMGVKXVKOAWGME-SECBINFHSA-N 2 2 170.256 0.071 50 0 in-vitro ACAALP C1C[NH+](C2C[C@@H]3CC[C@H](C2)[NH2+]3)CCO1 14629102 166094628 /nfs/dbraw/zinc/09/46/28/166094628.db2.gz LAAJIVHASMMLDY-ZACCUICWSA-N 2 2 196.294 0.602 50 0 in-vitro ACAALP C1CC[C@H](CC[NH+]2CCOCC2)[NH2+]C1 3882651 166095066 /nfs/dbraw/zinc/09/50/66/166095066.db2.gz FUJBQZFRRCQXTB-LLVKDONJSA-N 2 2 198.310 0.851 50 0 in-vitro ACAALP C1C[NH+]([C@H]2CC[NH2+]C2)C1 71602551 166095875 /nfs/dbraw/zinc/09/58/75/166095875.db2.gz FHIICFSXQPELBP-ZETCQYMHSA-N 2 2 126.203 0.054 50 0 in-vitro ACAALP C1C[NH+]([C@@H]2CC[NH2+]C2)C1 71602549 166096324 /nfs/dbraw/zinc/09/63/24/166096324.db2.gz FHIICFSXQPELBP-SSDOTTSWSA-N 2 2 126.203 0.054 50 0 in-vitro ACAALP C1C[NH2+]C[C@H](C[NH+]2CCOCC2)C1 4312798 166097138 /nfs/dbraw/zinc/09/71/38/166097138.db2.gz ALFVQZQTMWKLKX-SNVBAGLBSA-N 2 2 184.283 0.318 50 0 in-vitro ACAALP C1C[NH2+]C[C@H]([NH+]2CCC2)C1 23891130 166098144 /nfs/dbraw/zinc/09/81/44/166098144.db2.gz YDJSNSJKBMNVAG-MRVPVSSYSA-N 2 2 140.230 0.444 50 0 in-vitro ACAALP C1C[C@@H]([NH2+]C2CC2)C[NH2+]1 62963621 166102913 /nfs/dbraw/zinc/10/29/13/166102913.db2.gz DIYAZAUDWLXIIE-SSDOTTSWSA-N 2 2 126.203 0.100 50 0 in-vitro ACAALP C1C[C@H]([NH2+]C2CC2)C[NH2+]1 62963622 166106240 /nfs/dbraw/zinc/10/62/40/166106240.db2.gz DIYAZAUDWLXIIE-ZETCQYMHSA-N 2 2 126.203 0.100 50 0 in-vitro ACAALP C1C[C@@H]2[N@H+](C1)CC[NH2+]C21CCOCC1 225792683 166107445 /nfs/dbraw/zinc/10/74/45/166107445.db2.gz DECGYTWYVGJGSW-JTQLQIEISA-N 2 2 196.294 0.603 50 0 ACAALP C1C[C@@H]2[N@@H+](C1)CC[NH2+]C21CCOCC1 225792683 166107448 /nfs/dbraw/zinc/10/74/48/166107448.db2.gz DECGYTWYVGJGSW-JTQLQIEISA-N 2 2 196.294 0.603 50 0 ACAALP C1C[C@H]2[N@H+](C1)CC[NH2+]C21CCOCC1 225792657 166109766 /nfs/dbraw/zinc/10/97/66/166109766.db2.gz DECGYTWYVGJGSW-SNVBAGLBSA-N 2 2 196.294 0.603 50 0 ACAALP C1C[C@H]2[N@@H+](C1)CC[NH2+]C21CCOCC1 225792657 166109767 /nfs/dbraw/zinc/10/97/67/166109767.db2.gz DECGYTWYVGJGSW-SNVBAGLBSA-N 2 2 196.294 0.603 50 0 ACAALP CC(C)(C[NH3+])[NH+]1CCSCC1 20257102 166393840 /nfs/dbraw/zinc/39/38/40/166393840.db2.gz QAEVJEMDRDZDAY-UHFFFAOYSA-N 2 2 174.313 0.773 50 0 ACAALP CC(C)(C[NH3+])C[NH+]1CCOCC1 19737035 166394760 /nfs/dbraw/zinc/39/47/60/166394760.db2.gz CQMVORYYVMMMSP-UHFFFAOYSA-N 2 2 172.272 0.304 50 0 in-vitro ACAALP CC(C)(C[NH3+])c1c[nH+]c[nH]1 2016281 166396952 /nfs/dbraw/zinc/39/69/52/166396952.db2.gz OKJUBHQJVNBSOG-UHFFFAOYSA-N 2 2 139.202 0.646 50 0 ACAALP CC(C)(C[NH3+])c1c[nH]c[nH+]1 2016281 166396955 /nfs/dbraw/zinc/39/69/55/166396955.db2.gz OKJUBHQJVNBSOG-UHFFFAOYSA-N 2 2 139.202 0.646 50 0 ACAALP CC(C)(C[NH3+])n1cc[nH+]c1 60312284 166397746 /nfs/dbraw/zinc/39/77/46/166397746.db2.gz CUBGKECWMNJUFQ-UHFFFAOYSA-N 2 2 139.202 0.577 50 0 ACAALP CC[N@H+](C)CC[NH2+]C 21953164 167142182 /nfs/dbraw/zinc/14/21/82/167142182.db2.gz KQNNOGJHLWDFHO-UHFFFAOYSA-N 2 2 116.208 0.158 50 0 in-vitro ACAALP CC[N@@H+](C)CC[NH2+]C 21953164 167142186 /nfs/dbraw/zinc/14/21/86/167142186.db2.gz KQNNOGJHLWDFHO-UHFFFAOYSA-N 2 2 116.208 0.158 50 0 in-vitro ACAALP CC[NH+](CC)CC[NH2+]C 19275844 167167251 /nfs/dbraw/zinc/16/72/51/167167251.db2.gz MKDYQLJYEBWUIG-UHFFFAOYSA-N 2 2 130.235 0.548 50 0 ACAALP CC[NH+](CC)CC[NH2+]CCC[NH3+] 19736877 167168088 /nfs/dbraw/zinc/16/80/88/167168088.db2.gz RSXRRHHZYNMQRF-UHFFFAOYSA-N 3 2 173.304 0.267 50 0 in-vitro ACAALP CC[NH+](CC)C[C@H]1C[NH2+]CCO1 5643890 167169257 /nfs/dbraw/zinc/16/92/57/167169257.db2.gz UGQKQNGLLJXUJQ-SECBINFHSA-N 2 2 172.272 0.317 50 0 in-vitro ACAALP CC[NH+](CC)C[C@@H]1C[NH2+]CCO1 6139188 167171000 /nfs/dbraw/zinc/17/10/00/167171000.db2.gz UGQKQNGLLJXUJQ-VIFPVBQESA-N 2 2 172.272 0.317 50 0 in-vitro ACAALP CC[N@H+](CCO)C[C@H]1CCC[NH2+]1 42783461 167183283 /nfs/dbraw/zinc/18/32/83/167183283.db2.gz NZKRIVQRCNQKRN-SECBINFHSA-N 2 2 172.272 0.053 50 0 ACAALP CC[N@@H+](CCO)C[C@H]1CCC[NH2+]1 42783461 167183285 /nfs/dbraw/zinc/18/32/85/167183285.db2.gz NZKRIVQRCNQKRN-SECBINFHSA-N 2 2 172.272 0.053 50 0 ACAALP CC[N@H+](CCO)C[C@H]1CCCC[NH2+]1 42783447 167184085 /nfs/dbraw/zinc/18/40/85/167184085.db2.gz KKGBQFHAVFIYRD-SNVBAGLBSA-N 2 2 186.299 0.443 50 0 ACAALP CC[N@@H+](CCO)C[C@H]1CCCC[NH2+]1 42783447 167184086 /nfs/dbraw/zinc/18/40/86/167184086.db2.gz KKGBQFHAVFIYRD-SNVBAGLBSA-N 2 2 186.299 0.443 50 0 ACAALP CC[N@H+](CCO)C[C@@H]1CCC[NH2+]1 42783460 167184367 /nfs/dbraw/zinc/18/43/67/167184367.db2.gz NZKRIVQRCNQKRN-VIFPVBQESA-N 2 2 172.272 0.053 50 0 ACAALP CC[N@@H+](CCO)C[C@@H]1CCC[NH2+]1 42783460 167184369 /nfs/dbraw/zinc/18/43/69/167184369.db2.gz NZKRIVQRCNQKRN-VIFPVBQESA-N 2 2 172.272 0.053 50 0 ACAALP CC[N@H+](CCO)C[C@@H]1CCCC[NH2+]1 42783446 167185549 /nfs/dbraw/zinc/18/55/49/167185549.db2.gz KKGBQFHAVFIYRD-JTQLQIEISA-N 2 2 186.299 0.443 50 0 ACAALP CC[N@@H+](CCO)C[C@@H]1CCCC[NH2+]1 42783446 167185552 /nfs/dbraw/zinc/18/55/52/167185552.db2.gz KKGBQFHAVFIYRD-JTQLQIEISA-N 2 2 186.299 0.443 50 0 ACAALP CC[N@H+](CCO)[C@H]1CCC[NH2+]C1 42783273 167188172 /nfs/dbraw/zinc/18/81/72/167188172.db2.gz YWXIXWKXEBPODB-VIFPVBQESA-N 2 2 172.272 0.053 50 0 ACAALP CC[N@@H+](CCO)[C@H]1CCC[NH2+]C1 42783273 167188173 /nfs/dbraw/zinc/18/81/73/167188173.db2.gz YWXIXWKXEBPODB-VIFPVBQESA-N 2 2 172.272 0.053 50 0 ACAALP CC[N@H+](CCO)[C@@H]1CCC[NH2+]C1 42783272 167188619 /nfs/dbraw/zinc/18/86/19/167188619.db2.gz YWXIXWKXEBPODB-SECBINFHSA-N 2 2 172.272 0.053 50 0 ACAALP CC[N@@H+](CCO)[C@@H]1CCC[NH2+]C1 42783272 167188623 /nfs/dbraw/zinc/18/86/23/167188623.db2.gz YWXIXWKXEBPODB-SECBINFHSA-N 2 2 172.272 0.053 50 0 ACAALP CC[NH+]1CCC([NH+]2CCOCC2)CC1 280483 167204797 /nfs/dbraw/zinc/20/47/97/167204797.db2.gz YVCXVIOEUBVKLS-UHFFFAOYSA-N 2 2 198.310 0.803 50 0 ACAALP CCN1CC[NH+](C[C@H](C)C[NH3+])CC1 19929709 167211041 /nfs/dbraw/zinc/21/10/41/167211041.db2.gz AGQISYKFYHHIMZ-SNVBAGLBSA-N 2 2 185.315 0.219 50 0 in-vitro ACAALP CCN1CC[NH+](C[C@@H](C)C[NH3+])CC1 19929706 167213793 /nfs/dbraw/zinc/21/37/93/167213793.db2.gz AGQISYKFYHHIMZ-JTQLQIEISA-N 2 2 185.315 0.219 50 0 in-vitro ACAALP CC[N@@H+]1CC[C@@H]([NH2+]C)C1 37241619 167218543 /nfs/dbraw/zinc/21/85/43/167218543.db2.gz HTLBMXFGHIAEJS-SSDOTTSWSA-N 2 2 128.219 0.300 50 0 in-vitro ACAALP CC[N@H+]1CC[C@@H]([NH2+]C)C1 37241619 167218544 /nfs/dbraw/zinc/21/85/44/167218544.db2.gz HTLBMXFGHIAEJS-SSDOTTSWSA-N 2 2 128.219 0.300 50 0 in-vitro ACAALP CC[N@@H+]1CC[C@@H]1C[NH3+] 34437971 167218643 /nfs/dbraw/zinc/21/86/43/167218643.db2.gz VCGBXNXXMFHOBK-ZCFIWIBFSA-N 2 2 114.192 0.039 50 0 ACAALP CC[N@H+]1CC[C@@H]1C[NH3+] 34437971 167218644 /nfs/dbraw/zinc/21/86/44/167218644.db2.gz VCGBXNXXMFHOBK-ZCFIWIBFSA-N 2 2 114.192 0.039 50 0 ACAALP CC[N@@H+]1CC[C@H]1C[NH3+] 34437973 167221772 /nfs/dbraw/zinc/22/17/72/167221772.db2.gz VCGBXNXXMFHOBK-LURJTMIESA-N 2 2 114.192 0.039 50 0 ACAALP CC[N@H+]1CC[C@H]1C[NH3+] 34437973 167221774 /nfs/dbraw/zinc/22/17/74/167221774.db2.gz VCGBXNXXMFHOBK-LURJTMIESA-N 2 2 114.192 0.039 50 0 ACAALP CC[N@@H+]1CC[C@H]([NH2+]C)C1 37241617 167224126 /nfs/dbraw/zinc/22/41/26/167224126.db2.gz HTLBMXFGHIAEJS-ZETCQYMHSA-N 2 2 128.219 0.300 50 0 in-vitro ACAALP CC[N@H+]1CC[C@H]([NH2+]C)C1 37241617 167224128 /nfs/dbraw/zinc/22/41/28/167224128.db2.gz HTLBMXFGHIAEJS-ZETCQYMHSA-N 2 2 128.219 0.300 50 0 in-vitro ACAALP CC[NH2+]CC[NH+](C)C 19367503 167264861 /nfs/dbraw/zinc/26/48/61/167264861.db2.gz WLNSKTSWPYTNLY-UHFFFAOYSA-N 2 2 116.208 0.158 50 0 ACAALP CC[NH2+]CC[NH+](CC)CC 95079696 167265540 /nfs/dbraw/zinc/26/55/40/167265540.db2.gz HDCAZTXEZQWTIJ-UHFFFAOYSA-N 2 2 144.262 0.938 50 0 ACAALP CC[NH2+]CC[N@H+](C)CC 23352663 167266267 /nfs/dbraw/zinc/26/62/67/167266267.db2.gz KEUXZGFIRAKFAG-UHFFFAOYSA-N 2 2 130.235 0.548 50 0 ACAALP CC[NH2+]CC[N@@H+](C)CC 23352663 167266273 /nfs/dbraw/zinc/26/62/73/167266273.db2.gz KEUXZGFIRAKFAG-UHFFFAOYSA-N 2 2 130.235 0.548 50 0 ACAALP CC[NH2+]CC[NH+]1CCCC1 22917649 167267331 /nfs/dbraw/zinc/26/73/31/167267331.db2.gz FBYCSNRISIMKFX-UHFFFAOYSA-N 2 2 142.246 0.692 50 0 in-vitro ACAALP CC[NH2+]CCn1cc[nH+]c1 41042025 167268749 /nfs/dbraw/zinc/26/87/49/167268749.db2.gz NVYAUEUOIDPZCX-UHFFFAOYSA-N 2 2 139.202 0.493 50 0 in-vitro ACAALP CC[NH2+]C[C@H]1CCC[N@@H+]1C 22073398 167272074 /nfs/dbraw/zinc/27/20/74/167272074.db2.gz ADIPLQWTEHRACR-MRVPVSSYSA-N 2 2 142.246 0.690 50 0 ACAALP CC[NH2+]C[C@H]1CCC[N@H+]1C 22073398 167272075 /nfs/dbraw/zinc/27/20/75/167272075.db2.gz ADIPLQWTEHRACR-MRVPVSSYSA-N 2 2 142.246 0.690 50 0 ACAALP CC[NH2+]C[C@@H]1CCC[N@@H+]1C 22073396 167272809 /nfs/dbraw/zinc/27/28/09/167272809.db2.gz ADIPLQWTEHRACR-QMMMGPOBSA-N 2 2 142.246 0.690 50 0 ACAALP CC[NH2+]C[C@@H]1CCC[N@H+]1C 22073396 167272812 /nfs/dbraw/zinc/27/28/12/167272812.db2.gz ADIPLQWTEHRACR-QMMMGPOBSA-N 2 2 142.246 0.690 50 0 ACAALP CC[NH2+][C@@H](C)C[NH+](C)C 43816058 167281001 /nfs/dbraw/zinc/28/10/01/167281001.db2.gz JQURSUCXJUAFGZ-ZETCQYMHSA-N 2 2 130.235 0.546 50 0 in-vitro ACAALP CC[NH2+][C@@H]1CC[N@H+](C)C1 37240268 167289330 /nfs/dbraw/zinc/28/93/30/167289330.db2.gz RPTGTAYSFGXFGV-SSDOTTSWSA-N 2 2 128.219 0.300 50 0 in-vitro ACAALP CC[NH2+][C@@H]1CC[N@@H+](C)C1 37240268 167289332 /nfs/dbraw/zinc/28/93/32/167289332.db2.gz RPTGTAYSFGXFGV-SSDOTTSWSA-N 2 2 128.219 0.300 50 0 in-vitro ACAALP CC[NH2+][C@@H]1CCC[N@H+](C)C1 40672307 167291456 /nfs/dbraw/zinc/29/14/56/167291456.db2.gz PMITTYJTJSCELB-MRVPVSSYSA-N 2 2 142.246 0.690 50 0 in-vitro ACAALP CC[NH2+][C@@H]1CCC[N@@H+](C)C1 40672307 167291459 /nfs/dbraw/zinc/29/14/59/167291459.db2.gz PMITTYJTJSCELB-MRVPVSSYSA-N 2 2 142.246 0.690 50 0 in-vitro ACAALP CC[NH2+][C@H](C)C[NH+](C)C 43816059 167297157 /nfs/dbraw/zinc/29/71/57/167297157.db2.gz JQURSUCXJUAFGZ-SSDOTTSWSA-N 2 2 130.235 0.546 50 0 in-vitro ACAALP CC[NH2+][C@H]1CCC[N@H+](C)C1 40672308 167302633 /nfs/dbraw/zinc/30/26/33/167302633.db2.gz PMITTYJTJSCELB-QMMMGPOBSA-N 2 2 142.246 0.690 50 0 in-vitro ACAALP CC[NH2+][C@H]1CCC[N@@H+](C)C1 40672308 167302635 /nfs/dbraw/zinc/30/26/35/167302635.db2.gz PMITTYJTJSCELB-QMMMGPOBSA-N 2 2 142.246 0.690 50 0 in-vitro ACAALP CC[NH2+][C@H]1CC[N@H+](C)C1 37240270 167302934 /nfs/dbraw/zinc/30/29/34/167302934.db2.gz RPTGTAYSFGXFGV-ZETCQYMHSA-N 2 2 128.219 0.300 50 0 in-vitro ACAALP CC[NH2+][C@H]1CC[N@@H+](C)C1 37240270 167302935 /nfs/dbraw/zinc/30/29/35/167302935.db2.gz RPTGTAYSFGXFGV-ZETCQYMHSA-N 2 2 128.219 0.300 50 0 in-vitro ACAALP CCOC(=O)CC[N@H+](C)CC[NH2+]C 69800783 167331428 /nfs/dbraw/zinc/33/14/28/167331428.db2.gz ZVOKGUXZYPGFLI-UHFFFAOYSA-N 2 2 188.271 0.091 50 0 ACAALP CCOC(=O)CC[N@@H+](C)CC[NH2+]C 69800783 167331432 /nfs/dbraw/zinc/33/14/32/167331432.db2.gz ZVOKGUXZYPGFLI-UHFFFAOYSA-N 2 2 188.271 0.091 50 0 ACAALP CCOCC[N@H+](CC)CC[NH3+] 41056038 167387435 /nfs/dbraw/zinc/38/74/35/167387435.db2.gz LJSBCYIWQJBVOG-UHFFFAOYSA-N 2 2 160.261 0.304 50 0 ACAALP CCOCC[N@@H+](CC)CC[NH3+] 41056038 167387438 /nfs/dbraw/zinc/38/74/38/167387438.db2.gz LJSBCYIWQJBVOG-UHFFFAOYSA-N 2 2 160.261 0.304 50 0 ACAALP C[NH+](C)CC[NH2+]C1CC1 19399616 167837028 /nfs/dbraw/zinc/83/70/28/167837028.db2.gz WAYJGHFAFCXVFP-UHFFFAOYSA-N 2 2 128.219 0.300 50 0 in-vitro ACAALP C[NH+](C)C[C@H]1CCCC[NH2+]1 19365274 167843016 /nfs/dbraw/zinc/84/30/16/167843016.db2.gz TVQYLBWVRBQOGI-MRVPVSSYSA-N 2 2 142.246 0.690 50 0 in-vitro ACAALP C[NH+](C)C[C@@H]1CCC[NH2+]1 39141201 167844170 /nfs/dbraw/zinc/84/41/70/167844170.db2.gz SGIJBHQBXMMPRH-ZETCQYMHSA-N 2 2 128.219 0.300 50 0 in-vitro ACAALP C[NH+](C)Cc1ncn2c1C[NH2+]CC2 82396326 167845413 /nfs/dbraw/zinc/84/54/13/167845413.db2.gz ARSFPZCGIDWGHT-UHFFFAOYSA-N 2 2 180.255 0.048 50 0 ACAALP C[NH+](C)[C@@H]1CCCC[NH2+]C1 19947715 167850011 /nfs/dbraw/zinc/85/00/11/167850011.db2.gz RRKCNYMLYVVFAP-MRVPVSSYSA-N 2 2 142.246 0.690 50 0 in-vitro ACAALP CN(CCC[NH3+])c1cccc[nH+]1 19834401 167874489 /nfs/dbraw/zinc/87/44/89/167874489.db2.gz BYNUACNSLSSKPU-UHFFFAOYSA-N 2 2 165.240 0.867 50 0 in-vitro ACAALP C[NH+]1CCC2(CC1)CC([NH3+])C2 91363949 167903256 /nfs/dbraw/zinc/90/32/56/167903256.db2.gz BEIQGPFZUFUANC-UHFFFAOYSA-N 2 2 154.257 0.820 50 0 in-vitro ACAALP C[NH2+]CC[NH+]1CCC(C)CC1 32445502 167995542 /nfs/dbraw/zinc/99/55/42/167995542.db2.gz OUCLILLLTYQVKW-UHFFFAOYSA-N 2 2 156.273 0.938 50 0 in-vitro ACAALP C[NH2+]CCn1cc[nH+]c1 6667698 168003100 /nfs/dbraw/zinc/00/31/00/168003100.db2.gz UUHRZOGUDROUKQ-UHFFFAOYSA-N 2 2 125.175 0.103 50 0 in-vitro ACAALP C[NH2+]C[C@@H]([NH3+])c1ccccc1 40409082 168004902 /nfs/dbraw/zinc/00/49/02/168004902.db2.gz KJYMPQAJEPMXKR-SECBINFHSA-N 2 2 150.225 0.906 50 0 ACAALP C[NH2+]C[C@@H]1CCCC[N@@H+]1C 20999723 168006832 /nfs/dbraw/zinc/00/68/32/168006832.db2.gz WXCNRPZWUCFNHZ-QMMMGPOBSA-N 2 2 142.246 0.690 50 0 in-vitro ACAALP C[NH2+]C[C@@H]1CCCC[N@H+]1C 20999723 168006834 /nfs/dbraw/zinc/00/68/34/168006834.db2.gz WXCNRPZWUCFNHZ-QMMMGPOBSA-N 2 2 142.246 0.690 50 0 in-vitro ACAALP C[NH2+]C[C@H]([NH3+])c1ccccc1 40409078 168011597 /nfs/dbraw/zinc/01/15/97/168011597.db2.gz KJYMPQAJEPMXKR-VIFPVBQESA-N 2 2 150.225 0.906 50 0 ACAALP C[NH2+]C[C@H]1CCCC[N@@H+]1C 85588041 168013295 /nfs/dbraw/zinc/01/32/95/168013295.db2.gz WXCNRPZWUCFNHZ-MRVPVSSYSA-N 2 2 142.246 0.690 50 0 in-vitro ACAALP C[NH2+]C[C@H]1CCCC[N@H+]1C 85588041 168013297 /nfs/dbraw/zinc/01/32/97/168013297.db2.gz WXCNRPZWUCFNHZ-MRVPVSSYSA-N 2 2 142.246 0.690 50 0 in-vitro ACAALP C[NH2+]Cc1c[nH+]c[nH]1 54762812 168015375 /nfs/dbraw/zinc/01/53/75/168015375.db2.gz VYAFJWHVHCBQBJ-UHFFFAOYSA-N 2 2 111.148 0.129 50 0 ACAALP C[NH2+]Cc1c[nH+]c(C)[nH]1 54797652 168015948 /nfs/dbraw/zinc/01/59/48/168015948.db2.gz FHIOHBFRXRJQHY-UHFFFAOYSA-N 2 2 125.175 0.438 50 0 ACAALP C[NH2+]Cc1ccc(-n2cc[nH+]c2)nc1 51490103 168019314 /nfs/dbraw/zinc/01/93/14/168019314.db2.gz YCAPSPVMFGFGSZ-UHFFFAOYSA-N 2 2 188.234 0.987 50 0 ACAALP C[NH2+][C@@H](C[NH3+])c1ccccc1 19366341 168036816 /nfs/dbraw/zinc/03/68/16/168036816.db2.gz PSWHCXOXDHWTEE-VIFPVBQESA-N 2 2 150.225 0.906 50 0 ACAALP C[NH2+][C@@H]1COC[C@H]1[NH+]1CCCC1 40447847 168042926 /nfs/dbraw/zinc/04/29/26/168042926.db2.gz PRWDZAOFJLOZAC-RKDXNWHRSA-N 2 2 170.256 0.069 50 0 ACAALP C[NH2+][C@@H]1C[NH+]2CCC1CC2 20070621 168043794 /nfs/dbraw/zinc/04/37/94/168043794.db2.gz UWBYHCLTULMDDX-MRVPVSSYSA-N 2 2 140.230 0.300 50 0 in-vitro ACAALP C[NH2+][C@@H]1COC[C@@H]1[NH+]1CCCC1 40447845 168044037 /nfs/dbraw/zinc/04/40/37/168044037.db2.gz PRWDZAOFJLOZAC-BDAKNGLRSA-N 2 2 170.256 0.069 50 0 ACAALP C[NH2+][C@H](C[N@@H+]1CC[C@H](O)C1)C(C)C 38536687 168053198 /nfs/dbraw/zinc/05/31/98/168053198.db2.gz OGYNUMDQAFUTND-VHSXEESVSA-N 2 2 186.299 0.297 50 0 in-vitro ACAALP C[NH2+][C@H](C[N@H+]1CC[C@H](O)C1)C(C)C 38536687 168053202 /nfs/dbraw/zinc/05/32/02/168053202.db2.gz OGYNUMDQAFUTND-VHSXEESVSA-N 2 2 186.299 0.297 50 0 in-vitro ACAALP C[NH2+][C@H](C[N@@H+]1CC[C@@H](O)C1)C(C)C 22028377 168054288 /nfs/dbraw/zinc/05/42/88/168054288.db2.gz OGYNUMDQAFUTND-NXEZZACHSA-N 2 2 186.299 0.297 50 0 ACAALP C[NH2+][C@H](C[N@H+]1CC[C@@H](O)C1)C(C)C 22028377 168054290 /nfs/dbraw/zinc/05/42/90/168054290.db2.gz OGYNUMDQAFUTND-NXEZZACHSA-N 2 2 186.299 0.297 50 0 ACAALP C[NH2+][C@H](C[NH3+])c1ccccc1 19369316 168054705 /nfs/dbraw/zinc/05/47/05/168054705.db2.gz PSWHCXOXDHWTEE-SECBINFHSA-N 2 2 150.225 0.906 50 0 ACAALP C[NH2+][C@H]1CCC[N@H+](C)C1 32194668 168057074 /nfs/dbraw/zinc/05/70/74/168057074.db2.gz KGECUXOREWNBGK-ZETCQYMHSA-N 2 2 128.219 0.300 50 0 in-vitro ACAALP C[NH2+][C@H]1CCC[N@@H+](C)C1 32194668 168057075 /nfs/dbraw/zinc/05/70/75/168057075.db2.gz KGECUXOREWNBGK-ZETCQYMHSA-N 2 2 128.219 0.300 50 0 in-vitro ACAALP C[NH2+][C@H]1CC[N@@H+](C(C)C)C1 37240279 168057387 /nfs/dbraw/zinc/05/73/87/168057387.db2.gz YOPFFIMUVJUYQK-QMMMGPOBSA-N 2 2 142.246 0.689 50 0 in-vitro ACAALP C[NH2+][C@H]1CC[N@H+](C(C)C)C1 37240279 168057391 /nfs/dbraw/zinc/05/73/91/168057391.db2.gz YOPFFIMUVJUYQK-QMMMGPOBSA-N 2 2 142.246 0.689 50 0 in-vitro ACAALP C[NH2+][C@H]1COC[C@@H]1[NH+]1CCCC1 40447846 168058978 /nfs/dbraw/zinc/05/89/78/168058978.db2.gz PRWDZAOFJLOZAC-IUCAKERBSA-N 2 2 170.256 0.069 50 0 ACAALP C[NH2+][C@H]1COC[C@H]1[NH+]1CCCC1 40447848 168059193 /nfs/dbraw/zinc/05/91/93/168059193.db2.gz PRWDZAOFJLOZAC-DTWKUNHWSA-N 2 2 170.256 0.069 50 0 ACAALP C[NH2+][C@H]1C[NH+]2CCC1CC2 20070624 168060328 /nfs/dbraw/zinc/06/03/28/168060328.db2.gz UWBYHCLTULMDDX-QMMMGPOBSA-N 2 2 140.230 0.300 50 0 in-vitro ACAALP COC1CC[NH+]([C@@H]2CC[NH2+]C2)CC1 51783040 168145370 /nfs/dbraw/zinc/14/53/70/168145370.db2.gz VEDVBJSTRUWUDG-SECBINFHSA-N 2 2 184.283 0.459 50 0 ACAALP COC1CC[NH+]([C@H]2CC[NH2+]C2)CC1 51783042 168145516 /nfs/dbraw/zinc/14/55/16/168145516.db2.gz VEDVBJSTRUWUDG-VIFPVBQESA-N 2 2 184.283 0.459 50 0 ACAALP COC1CC[NH+](CC[NH3+])CC1 22788958 168145673 /nfs/dbraw/zinc/14/56/73/168145673.db2.gz MGVNXMVJHBHTOW-UHFFFAOYSA-N 2 2 158.245 0.056 50 0 in-vitro ACAALP C[NH2+][C@@H]1CCC[N@H+](C)C1 32194666 168041552 /nfs/dbraw/zinc/04/15/52/168041552.db2.gz KGECUXOREWNBGK-SSDOTTSWSA-N 2 2 128.219 0.300 50 0 in-vitro ACAALP C[NH2+][C@@H]1CCC[N@@H+](C)C1 32194666 168041553 /nfs/dbraw/zinc/04/15/53/168041553.db2.gz KGECUXOREWNBGK-SSDOTTSWSA-N 2 2 128.219 0.300 50 0 in-vitro ACAALP C[NH2+][C@@H]1CC[N@@H+](C(C)C)C1 37240281 168041701 /nfs/dbraw/zinc/04/17/01/168041701.db2.gz YOPFFIMUVJUYQK-MRVPVSSYSA-N 2 2 142.246 0.689 50 0 in-vitro ACAALP C[NH2+][C@@H]1CC[N@H+](C(C)C)C1 37240281 168041703 /nfs/dbraw/zinc/04/17/03/168041703.db2.gz YOPFFIMUVJUYQK-MRVPVSSYSA-N 2 2 142.246 0.689 50 0 in-vitro ACAALP COCC[N@@H+]1CCC[C@H]([NH3+])C1 31993081 168160668 /nfs/dbraw/zinc/16/06/68/168160668.db2.gz DXKXCEYSOXUATJ-QMMMGPOBSA-N 2 2 158.245 0.056 50 0 in-vitro ACAALP COCC[N@H+]1CCC[C@H]([NH3+])C1 31993081 168160672 /nfs/dbraw/zinc/16/06/72/168160672.db2.gz DXKXCEYSOXUATJ-QMMMGPOBSA-N 2 2 158.245 0.056 50 0 in-vitro ACAALP COCC[N@H+](C)C[C@@H]1CCC[NH2+]1 42460228 168161474 /nfs/dbraw/zinc/16/14/74/168161474.db2.gz RNVVBOHNENATDV-VIFPVBQESA-N 2 2 172.272 0.317 50 0 in-vitro ACAALP COCC[N@@H+](C)C[C@@H]1CCC[NH2+]1 42460228 168161476 /nfs/dbraw/zinc/16/14/76/168161476.db2.gz RNVVBOHNENATDV-VIFPVBQESA-N 2 2 172.272 0.317 50 0 in-vitro ACAALP COCC[N@H+](CC[NH3+])C1CC1 41160930 168161493 /nfs/dbraw/zinc/16/14/93/168161493.db2.gz FJZJBUNEJJXPRH-UHFFFAOYSA-N 2 2 158.245 0.056 50 0 in-vitro ACAALP COCC[N@@H+](CC[NH3+])C1CC1 41160930 168161496 /nfs/dbraw/zinc/16/14/96/168161496.db2.gz FJZJBUNEJJXPRH-UHFFFAOYSA-N 2 2 158.245 0.056 50 0 in-vitro ACAALP COCC[N@H+](C)C[C@H]1CCC[NH2+]1 42460230 168161837 /nfs/dbraw/zinc/16/18/37/168161837.db2.gz RNVVBOHNENATDV-SECBINFHSA-N 2 2 172.272 0.317 50 0 in-vitro ACAALP COCC[N@@H+](C)C[C@H]1CCC[NH2+]1 42460230 168161839 /nfs/dbraw/zinc/16/18/39/168161839.db2.gz RNVVBOHNENATDV-SECBINFHSA-N 2 2 172.272 0.317 50 0 in-vitro ACAALP COCC[N@@H+]1CCC[C@@H]([NH3+])C1 40740122 168161887 /nfs/dbraw/zinc/16/18/87/168161887.db2.gz DXKXCEYSOXUATJ-MRVPVSSYSA-N 2 2 158.245 0.056 50 0 in-vitro ACAALP COCC[N@H+]1CCC[C@@H]([NH3+])C1 40740122 168161889 /nfs/dbraw/zinc/16/18/89/168161889.db2.gz DXKXCEYSOXUATJ-MRVPVSSYSA-N 2 2 158.245 0.056 50 0 in-vitro ACAALP CO[C@@H]1CCC[N@H+](CC[NH3+])C1 79391979 168206801 /nfs/dbraw/zinc/20/68/01/168206801.db2.gz YLFKHSSCRULOOM-MRVPVSSYSA-N 2 2 158.245 0.056 50 0 ACAALP CO[C@@H]1CCC[N@@H+](CC[NH3+])C1 79391979 168206803 /nfs/dbraw/zinc/20/68/03/168206803.db2.gz YLFKHSSCRULOOM-MRVPVSSYSA-N 2 2 158.245 0.056 50 0 ACAALP CO[C@@H]1C[N@@H+](C(C)C)C[C@@H]1[NH3+] 65356818 168207353 /nfs/dbraw/zinc/20/73/53/168207353.db2.gz RCRIZLJMLOJTPO-JGVFFNPUSA-N 2 2 158.245 0.053 50 0 ACAALP CO[C@@H]1C[N@H+](C(C)C)C[C@@H]1[NH3+] 65356818 168207354 /nfs/dbraw/zinc/20/73/54/168207354.db2.gz RCRIZLJMLOJTPO-JGVFFNPUSA-N 2 2 158.245 0.053 50 0 ACAALP CO[C@@H]1C[N@@H+](C(C)C)C[C@H]1[NH3+] 65356819 168208352 /nfs/dbraw/zinc/20/83/52/168208352.db2.gz RCRIZLJMLOJTPO-HTQZYQBOSA-N 2 2 158.245 0.053 50 0 ACAALP CO[C@@H]1C[N@H+](C(C)C)C[C@H]1[NH3+] 65356819 168208353 /nfs/dbraw/zinc/20/83/53/168208353.db2.gz RCRIZLJMLOJTPO-HTQZYQBOSA-N 2 2 158.245 0.053 50 0 ACAALP CO[C@H]1CCC[N@H+](CC[NH3+])C1 79391980 168214980 /nfs/dbraw/zinc/21/49/80/168214980.db2.gz YLFKHSSCRULOOM-QMMMGPOBSA-N 2 2 158.245 0.056 50 0 ACAALP CO[C@H]1CCC[N@@H+](CC[NH3+])C1 79391980 168214981 /nfs/dbraw/zinc/21/49/81/168214981.db2.gz YLFKHSSCRULOOM-QMMMGPOBSA-N 2 2 158.245 0.056 50 0 ACAALP CO[C@H]1C[N@@H+](C(C)C)C[C@@H]1[NH3+] 33414679 168219137 /nfs/dbraw/zinc/21/91/37/168219137.db2.gz RCRIZLJMLOJTPO-YUMQZZPRSA-N 2 2 158.245 0.053 50 0 ACAALP CO[C@H]1C[N@H+](C(C)C)C[C@@H]1[NH3+] 33414679 168219139 /nfs/dbraw/zinc/21/91/39/168219139.db2.gz RCRIZLJMLOJTPO-YUMQZZPRSA-N 2 2 158.245 0.053 50 0 ACAALP CO[C@H]1C[N@@H+](C(C)C)C[C@H]1[NH3+] 244795259 168219488 /nfs/dbraw/zinc/21/94/88/168219488.db2.gz RCRIZLJMLOJTPO-SFYZADRCSA-N 2 2 158.245 0.053 50 0 ACAALP CO[C@H]1C[N@H+](C(C)C)C[C@H]1[NH3+] 244795259 168219489 /nfs/dbraw/zinc/21/94/89/168219489.db2.gz RCRIZLJMLOJTPO-SFYZADRCSA-N 2 2 158.245 0.053 50 0 ACAALP COc1cccc(C[NH2+]CC[NH3+])c1 38973130 168270055 /nfs/dbraw/zinc/27/00/55/168270055.db2.gz UIENRTVFLWKWJO-UHFFFAOYSA-N 2 2 180.251 0.744 50 0 ACAALP COc1ccccc1[C@H]([NH3+])C[NH3+] 35677086 168278156 /nfs/dbraw/zinc/27/81/56/168278156.db2.gz XUBNIEXLYZKEQM-MRVPVSSYSA-N 2 2 166.224 0.654 50 0 in-vitro ACAALP CS[C@@H]1C[NH2+]C[C@@H]1[NH+](C)C 82164082 168308010 /nfs/dbraw/zinc/30/80/10/168308010.db2.gz GZXRMSQJHZBCEH-NKWVEPMBSA-N 2 2 160.286 0.251 50 0 in-vitro ACAALP CS[C@@H]1C[NH2+]C[C@H]1[NH+](C)C 82164080 168308378 /nfs/dbraw/zinc/30/83/78/168308378.db2.gz GZXRMSQJHZBCEH-RNFRBKRXSA-N 2 2 160.286 0.251 50 0 in-vitro ACAALP CS[C@H]1C[NH2+]C[C@H]1[NH+](C)C 82164077 168309211 /nfs/dbraw/zinc/30/92/11/168309211.db2.gz GZXRMSQJHZBCEH-RQJHMYQMSA-N 2 2 160.286 0.251 50 0 in-vitro ACAALP CS[C@H]1C[NH2+]C[C@@H]1[NH+](C)C 82164079 168310116 /nfs/dbraw/zinc/31/01/16/168310116.db2.gz GZXRMSQJHZBCEH-BQBZGAKWSA-N 2 2 160.286 0.251 50 0 in-vitro ACAALP C[C@@H](CC[NH3+])n1cc[nH+]c1 34195721 168339563 /nfs/dbraw/zinc/33/95/63/168339563.db2.gz WAZALYDSTDIFIY-ZETCQYMHSA-N 2 2 139.202 0.793 50 0 in-vitro ACAALP C[C@@H](CC[NH3+])[NH+]1CCOCC1 19092012 168340008 /nfs/dbraw/zinc/34/00/08/168340008.db2.gz PJRDKXUODLOYBV-QMMMGPOBSA-N 2 2 158.245 0.056 50 0 in-vitro ACAALP C[C@@H](C[NH3+])Cn1cc[nH+]c1 11735101 168344115 /nfs/dbraw/zinc/34/41/15/168344115.db2.gz LFIAHNVTEYHKAO-ZETCQYMHSA-N 2 2 139.202 0.478 50 0 in-vitro ACAALP C[C@@H](C[NH3+])n1cc[nH+]c1 4226806 168346106 /nfs/dbraw/zinc/34/61/06/168346106.db2.gz AQOYMXGHHZSHPY-LURJTMIESA-N 2 2 125.175 0.403 50 0 ACAALP C[C@@H](C[NH3+])c1c[nH+]c[nH]1 13524461 168347051 /nfs/dbraw/zinc/34/70/51/168347051.db2.gz UTXDPIGHIUIJIS-YFKPBYRVSA-N 2 2 125.175 0.472 50 0 in-vitro ACAALP C[C@@H](C[NH3+])c1c[nH]c[nH+]1 13524461 168347054 /nfs/dbraw/zinc/34/70/54/168347054.db2.gz UTXDPIGHIUIJIS-YFKPBYRVSA-N 2 2 125.175 0.472 50 0 in-vitro ACAALP C[C@@H](C[NH3+])c1[nH]cc[nH+]1 82835905 168347203 /nfs/dbraw/zinc/34/72/03/168347203.db2.gz ZKVYCQSCJORSLS-YFKPBYRVSA-N 2 2 125.175 0.472 50 0 ACAALP C[C@@H]([NH3+])C1([NH+]2CCOCC2)CCCC1 71373482 168360932 /nfs/dbraw/zinc/36/09/32/168360932.db2.gz ATFSZHZPWJAUHO-SNVBAGLBSA-N 2 2 198.310 0.979 50 0 in-vitro ACAALP C[C@@H]([NH3+])CC[NH+]1CCOCC1 12383411 168361476 /nfs/dbraw/zinc/36/14/76/168361476.db2.gz GWAZLPJZKQFTRM-MRVPVSSYSA-N 2 2 158.245 0.056 50 0 in-vitro ACAALP C[C@@H]([NH3+])Cc1[nH+]ccn1C 20445982 168365929 /nfs/dbraw/zinc/36/59/29/168365929.db2.gz ISORIIDIGILCPX-ZCFIWIBFSA-N 2 2 139.202 0.310 50 0 ACAALP C[C@@H]([NH3+])Cc1c[nH+]c[nH]1 3872814 168366781 /nfs/dbraw/zinc/36/67/81/168366781.db2.gz XNQIOISZPFVUFG-RXMQYKEDSA-N 2 2 125.175 0.299 50 0 world ACAALP C[C@@H]([NH3+])Cc1c[nH]c[nH+]1 3872814 168366782 /nfs/dbraw/zinc/36/67/82/168366782.db2.gz XNQIOISZPFVUFG-RXMQYKEDSA-N 2 2 125.175 0.299 50 0 world ACAALP C[C@@H]([NH3+])Cn1cc[nH+]c1 4343491 168367124 /nfs/dbraw/zinc/36/71/24/168367124.db2.gz DFKZNFOZJHOROX-ZCFIWIBFSA-N 2 2 125.175 0.230 50 0 in-vitro ACAALP C[C@@H]([NH3+])c1c[nH+]cn1C 82835903 168373251 /nfs/dbraw/zinc/37/32/51/168373251.db2.gz ARKPMOZBRKFUHB-RXMQYKEDSA-N 2 2 125.175 0.440 50 0 ACAALP C[C@@H]([NH2+]CC[NH3+])c1ccco1 22032731 168380977 /nfs/dbraw/zinc/38/09/77/168380977.db2.gz TWZNTMNSIZCMKH-SSDOTTSWSA-N 2 2 154.213 0.889 50 0 ACAALP C[C@@H](O)C1CC[NH+](CC[NH3+])CC1 98095822 168389688 /nfs/dbraw/zinc/38/96/88/168389688.db2.gz HQRYTUXOOOAIMO-MRVPVSSYSA-N 2 2 172.272 0.038 50 0 ACAALP C[C@H]1C[NH2+]CCN1Cc1[nH+]ccn1C 54373919 168638819 /nfs/dbraw/zinc/63/88/19/168638819.db2.gz KFGDWJPWEMDVKB-VIFPVBQESA-N 2 2 194.282 0.214 50 0 in-vitro ACAALP Cc1n[nH]c(C)c1C[NH2+]CC[NH3+] 37712834 168924175 /nfs/dbraw/zinc/92/41/75/168924175.db2.gz BGPAWLMIGGUGCG-UHFFFAOYSA-N 2 2 168.244 0.075 50 0 in-vitro ACAALP Cn1c(C[NH3+])[n+](C)c2ccccc21 98209803 169033426 /nfs/dbraw/zinc/03/34/26/169033426.db2.gz YVNSHMMSYSQJPE-UHFFFAOYSA-N 2 2 176.243 0.462 50 0 ACAALP Cn1cc(C[N@@H+]2CCC[NH2+]CC2)cn1 20253486 169038124 /nfs/dbraw/zinc/03/81/24/169038124.db2.gz ZLFRDOPNEXBERC-UHFFFAOYSA-N 2 2 194.282 0.215 50 0 in-vitro ACAALP Cn1cc(C[N@H+]2CCC[NH2+]CC2)cn1 20253486 169038125 /nfs/dbraw/zinc/03/81/25/169038125.db2.gz ZLFRDOPNEXBERC-UHFFFAOYSA-N 2 2 194.282 0.215 50 0 in-vitro ACAALP Cn1cc[nH+]c1C1=CC[NH2+]CC1 33487521 169050826 /nfs/dbraw/zinc/05/08/26/169050826.db2.gz NAGXQVCAQNMXDR-UHFFFAOYSA-N 2 2 163.224 0.797 50 0 ACAALP Cn1cc[nH+]c1C[C@@H]1CCC[NH2+]1 72187560 169050985 /nfs/dbraw/zinc/05/09/85/169050985.db2.gz XSIFJWVIGIKOQY-QMMMGPOBSA-N 2 2 165.240 0.715 50 0 ACAALP Cn1cc[nH+]c1CN1CCC[NH2+]CC1 36903376 169052071 /nfs/dbraw/zinc/05/20/71/169052071.db2.gz HOJXKEGNUNGNOV-UHFFFAOYSA-N 2 2 194.282 0.215 50 0 in-vitro ACAALP Cn1cc[nH+]c1C[C@H]1CCC[NH2+]1 72187561 169053030 /nfs/dbraw/zinc/05/30/30/169053030.db2.gz XSIFJWVIGIKOQY-MRVPVSSYSA-N 2 2 165.240 0.715 50 0 ACAALP Cn1cc[nH+]c1[C@@H]1CC[NH2+]C1 82841083 169053501 /nfs/dbraw/zinc/05/35/01/169053501.db2.gz WGKTZHNTSOLEDU-SSDOTTSWSA-N 2 2 151.213 0.497 50 0 in-vitro ACAALP Cn1cc[nH+]c1[C@H]1CCC[NH2+]C1 82522686 169053636 /nfs/dbraw/zinc/05/36/36/169053636.db2.gz TVXNSQHRUUOLPT-QMMMGPOBSA-N 2 2 165.240 0.887 50 0 ACAALP Cn1cc[nH+]c1[C@@H]1CCC[NH2+]C1 82522685 169054125 /nfs/dbraw/zinc/05/41/25/169054125.db2.gz TVXNSQHRUUOLPT-MRVPVSSYSA-N 2 2 165.240 0.887 50 0 ACAALP Cn1cc[nH+]c1[C@H]1CC[NH2+]C1 82841085 169054362 /nfs/dbraw/zinc/05/43/62/169054362.db2.gz WGKTZHNTSOLEDU-ZETCQYMHSA-N 2 2 151.213 0.497 50 0 in-vitro ACAALP Cn1c[nH+]c(CCC[NH3+])c1 34071262 169056387 /nfs/dbraw/zinc/05/63/87/169056387.db2.gz MLZSYTYGLAPTKT-UHFFFAOYSA-N 2 2 139.202 0.311 50 0 ACAALP Cn1c[nH+]cc1[C@H]1CCC[NH2+]C1 96862951 169057092 /nfs/dbraw/zinc/05/70/92/169057092.db2.gz PBRUBQUSRYGJFR-QMMMGPOBSA-N 2 2 165.240 0.887 50 0 ACAALP Cn1c[nH+]cc1[C@H]1C[C@@H]([NH3+])CCO1 85182509 169057538 /nfs/dbraw/zinc/05/75/38/169057538.db2.gz UROOQQFWCQYSFT-IONNQARKSA-N 2 2 181.239 0.599 50 0 ACAALP Cn1c[nH+]cc1[C@H]1C[C@H]([NH3+])CCO1 85182506 169057681 /nfs/dbraw/zinc/05/76/81/169057681.db2.gz UROOQQFWCQYSFT-VXNVDRBHSA-N 2 2 181.239 0.599 50 0 ACAALP Cn1c[nH+]cc1[C@@H]1C[C@H]([NH3+])CCO1 85182504 169058046 /nfs/dbraw/zinc/05/80/46/169058046.db2.gz UROOQQFWCQYSFT-APPZFPTMSA-N 2 2 181.239 0.599 50 0 ACAALP Cn1c[nH+]cc1[C@@H]1C[C@@H]([NH3+])CCO1 85182507 169058317 /nfs/dbraw/zinc/05/83/17/169058317.db2.gz UROOQQFWCQYSFT-CBAPKCEASA-N 2 2 181.239 0.599 50 0 ACAALP Cn1c[nH+]cc1[C@@H]1CCC[NH2+]C1 96862950 169058824 /nfs/dbraw/zinc/05/88/24/169058824.db2.gz PBRUBQUSRYGJFR-MRVPVSSYSA-N 2 2 165.240 0.887 50 0 ACAALP F[C@H]1C[NH2+]CC[C@H]1[NH+]1CCC1 95743451 169080638 /nfs/dbraw/zinc/08/06/38/169080638.db2.gz JYRRFTJTUNIUCA-JGVFFNPUSA-N 2 2 158.220 0.392 50 0 ACAALP F[C@H]1C[NH2+]CC[C@@H]1[NH+]1CCC1 98095802 169080829 /nfs/dbraw/zinc/08/08/29/169080829.db2.gz JYRRFTJTUNIUCA-YUMQZZPRSA-N 2 2 158.220 0.392 50 0 ACAALP NC(=[NH2+])C[NH+]1CCCC1 38342563 169136538 /nfs/dbraw/zinc/13/65/38/169136538.db2.gz FUZDFUUBQLKDPP-UHFFFAOYSA-N 2 2 127.191 0.018 50 0 in-vitro ACAALP NC(=[NH2+])CCn1cc[nH+]c1 19476542 169137031 /nfs/dbraw/zinc/13/70/31/169137031.db2.gz MBQJTTFODAWVHM-UHFFFAOYSA-N 2 2 138.174 0.209 50 0 in-vitro ACAALP NC(=[NH2+])C[NH+]1CCCCC1 38986363 169137040 /nfs/dbraw/zinc/13/70/40/169137040.db2.gz SIUGISPTQIWBCP-UHFFFAOYSA-N 2 2 141.218 0.408 50 0 ACAALP NC(=[NH2+])[C@H]1CCCC[NH2+]1 66055363 169139061 /nfs/dbraw/zinc/13/90/61/169139061.db2.gz VUFZBKQYVPXHGQ-RXMQYKEDSA-N 2 2 127.191 0.064 50 0 ACAALP NC(=[NH2+])[C@@H]1CCCC[NH2+]1 66055362 169139468 /nfs/dbraw/zinc/13/94/68/169139468.db2.gz VUFZBKQYVPXHGQ-YFKPBYRVSA-N 2 2 127.191 0.064 50 0 ACAALP NC(=[NH2+])SCCc1c[nH]c[nH+]1 5425255 169139572 /nfs/dbraw/zinc/13/95/72/169139572.db2.gz PEHSVUKQDJULKE-UHFFFAOYSA-N 2 2 170.241 0.579 50 0 in-vivo ACAALP NC(=[NH2+])SCCc1c[nH+]c[nH]1 5425255 169139574 /nfs/dbraw/zinc/13/95/74/169139574.db2.gz PEHSVUKQDJULKE-UHFFFAOYSA-N 2 2 170.241 0.579 50 0 in-vivo ACAALP [NH3+]CCC1=CSC2=[NH+]CCN12 3883059 169179484 /nfs/dbraw/zinc/17/94/84/169179484.db2.gz YXZGZKUMMPLOIW-UHFFFAOYSA-N 2 2 169.253 0.595 50 0 ACAALP [NH3+]CCCCn1cc[nH+]c1 2598094 169182033 /nfs/dbraw/zinc/18/20/33/169182033.db2.gz JVZPYJSJSQIEOG-UHFFFAOYSA-N 2 2 139.202 0.622 50 0 in-vitro ACAALP [NH3+]CCCNc1cccc[nH+]1 19433035 169183212 /nfs/dbraw/zinc/18/32/12/169183212.db2.gz CNDAFPBECHAXDU-UHFFFAOYSA-N 2 2 151.213 0.842 50 0 in-vitro ACAALP [NH3+]CCCOc1cc[nH+]cc1 34424087 169184548 /nfs/dbraw/zinc/18/45/48/169184548.db2.gz PYDZWZGHUDMCOQ-UHFFFAOYSA-N 2 2 152.197 0.809 50 0 in-vitro ACAALP [NH3+]CCCc1c[nH]c[nH+]1 5116857 169186350 /nfs/dbraw/zinc/18/63/50/169186350.db2.gz IHDFTEVCMVTMSP-UHFFFAOYSA-N 2 2 125.175 0.301 50 0 in-vitro ACAALP [NH3+]CCCc1c[nH+]c[nH]1 5116857 169186351 /nfs/dbraw/zinc/18/63/51/169186351.db2.gz IHDFTEVCMVTMSP-UHFFFAOYSA-N 2 2 125.175 0.301 50 0 in-vitro ACAALP [NH3+]CC[NH+]1CCC(F)CC1 38877155 169186669 /nfs/dbraw/zinc/18/66/69/169186669.db2.gz AAUYPCYZXNLRGH-UHFFFAOYSA-N 2 2 146.209 0.379 50 0 ACAALP [NH3+]CCCn1cc[nH+]c1 2539270 169187422 /nfs/dbraw/zinc/18/74/22/169187422.db2.gz KDHWOCLBMVSZPG-UHFFFAOYSA-N 2 2 125.175 0.232 50 0 in-vitro ACAALP [NH3+]CC[N@H+]1CC=CCC1 34615863 169187642 /nfs/dbraw/zinc/18/76/42/169187642.db2.gz JALSTPIIDUJOKF-UHFFFAOYSA-N 2 2 126.203 0.207 50 0 in-vitro ACAALP [NH3+]CC[N@@H+]1CC=CCC1 34615863 169187643 /nfs/dbraw/zinc/18/76/43/169187643.db2.gz JALSTPIIDUJOKF-UHFFFAOYSA-N 2 2 126.203 0.207 50 0 in-vitro ACAALP [NH3+]CC[N@@H+]1C[C@H]2C=C[C@@H]1C2 34933681 169188669 /nfs/dbraw/zinc/18/86/69/169188669.db2.gz LMMHCYXULJUMBC-JGVFFNPUSA-N 2 2 138.214 0.205 50 0 ACAALP [NH3+]CC[N@H+]1C[C@H]2C=C[C@@H]1C2 34933681 169188670 /nfs/dbraw/zinc/18/86/70/169188670.db2.gz LMMHCYXULJUMBC-JGVFFNPUSA-N 2 2 138.214 0.205 50 0 ACAALP [NH3+]CC[NH2+]CCC(F)(F)F 63101427 169189981 /nfs/dbraw/zinc/18/99/81/169189981.db2.gz VDVPGEUEJJDUKZ-UHFFFAOYSA-N 2 2 156.151 0.487 50 0 in-vitro ACAALP [NH3+]CC[NH2+]Cc1cccc(F)c1 32919586 169190684 /nfs/dbraw/zinc/19/06/84/169190684.db2.gz OPQMQZYIHOTTEL-UHFFFAOYSA-N 2 2 168.215 0.874 50 0 ACAALP [NH3+]CC[NH2+]Cc1ccccc1F 19732670 169190866 /nfs/dbraw/zinc/19/08/66/169190866.db2.gz DJZGMJOPGORZNB-UHFFFAOYSA-N 2 2 168.215 0.874 50 0 ACAALP [NH3+]CC[NH2+]Cc1ccc(F)cc1 19732671 169190985 /nfs/dbraw/zinc/19/09/85/169190985.db2.gz LTXQTRFSFVWMJB-UHFFFAOYSA-N 2 2 168.215 0.874 50 0 ACAALP [NH3+]CC[NH2+]Cc1ccccn1 19732676 169191044 /nfs/dbraw/zinc/19/10/44/169191044.db2.gz JAOSYYPULNBONK-UHFFFAOYSA-N 2 2 151.213 0.130 50 0 in-vitro ACAALP [NH3+]CC[NH2+]Cc1ccccc1 84403364 169191125 /nfs/dbraw/zinc/19/11/25/169191125.db2.gz ACYBVNYNIZTUIL-UHFFFAOYSA-N 2 2 150.225 0.735 50 0 in-vitro ACAALP [NH3+]CCOc1cc[nH+]cc1 38874888 169191801 /nfs/dbraw/zinc/19/18/01/169191801.db2.gz YSUKTUWMBAKSSV-UHFFFAOYSA-N 2 2 138.170 0.419 50 0 in-vitro ACAALP [NH3+]CCc1ccc2c([nH+]1)NCCC2 2527503 169198125 /nfs/dbraw/zinc/19/81/25/169198125.db2.gz DWOAHJYIJRYPTG-UHFFFAOYSA-N 2 2 177.251 0.941 50 0 ACAALP [NH3+]CCc1cn2cc(F)ccc2[nH+]1 36243577 169199010 /nfs/dbraw/zinc/19/90/10/169199010.db2.gz WWBSRRZUWDXHPI-UHFFFAOYSA-N 2 2 179.198 0.975 50 0 ACAALP [NH3+]CCc1cn2ccccc2[nH+]1 5175392 169199064 /nfs/dbraw/zinc/19/90/64/169199064.db2.gz CSIVCTHRYRVJCI-UHFFFAOYSA-N 2 2 161.208 0.836 50 0 biogenic,in-vitro ACAALP [NH3+]CCc1cn2c([nH+]1)CCCC2 20281914 169199291 /nfs/dbraw/zinc/19/92/91/169199291.db2.gz MYXOWMNBLNAPGN-UHFFFAOYSA-N 2 2 165.240 0.721 50 0 in-vitro ACAALP [NH3+]CCc1cn2c([nH+]1)CCC2 82408015 169199303 /nfs/dbraw/zinc/19/93/03/169199303.db2.gz SOIOWWLBWYUHLC-UHFFFAOYSA-N 2 2 151.213 0.331 50 0 in-vitro ACAALP [NH3+]CCc1[nH+]ccn1CC(F)(F)F 52304121 169200094 /nfs/dbraw/zinc/20/00/94/169200094.db2.gz ZPHQWFBNXCXWHK-UHFFFAOYSA-N 2 2 193.172 0.947 50 0 in-vitro ACAALP [NH3+]CCc1[nH+]ccn1C(F)F 57218439 169200407 /nfs/dbraw/zinc/20/04/07/169200407.db2.gz FFZUAUFDTRLDDW-UHFFFAOYSA-N 2 2 161.155 0.779 50 0 in-vitro ACAALP [NH3+]C[C@@H]([NH3+])c1ccccc1 22113526 169202444 /nfs/dbraw/zinc/20/24/44/169202444.db2.gz CRVBQABBEKLFIN-MRVPVSSYSA-N 2 2 136.198 0.645 50 0 in-vitro ACAALP [NH3+]C[C@@H]([NH3+])c1ccc2c(c1)OCCO2 35676928 169203715 /nfs/dbraw/zinc/20/37/15/169203715.db2.gz OEFHGMCGKZAGBL-MRVPVSSYSA-N 2 2 194.234 0.416 50 0 ACAALP [NH3+]C[C@@H]([NH3+])c1ccc(CO)cc1 44469192 169203749 /nfs/dbraw/zinc/20/37/49/169203749.db2.gz XBNFSQAHYVLQPX-SECBINFHSA-N 2 2 166.224 0.137 50 0 ACAALP [NH3+]C[C@@H](CO)[NH2+]Cc1ccccc1 71606342 169203842 /nfs/dbraw/zinc/20/38/42/169203842.db2.gz OFWZWVVLWDIRJQ-JTQLQIEISA-N 2 2 180.251 0.096 50 0 ACAALP [NH3+]C[C@@H]([NH3+])Cc1ccccc1 33882281 169203882 /nfs/dbraw/zinc/20/38/82/169203882.db2.gz CXFFQOZYXJHZNJ-VIFPVBQESA-N 2 2 150.225 0.515 50 0 in-vitro ACAALP [NH3+]C[C@@H]1CC2CC[NH+]1CC2 39277360 169206155 /nfs/dbraw/zinc/20/61/55/169206155.db2.gz XVCFWFMLNSQUKQ-QMMMGPOBSA-N 2 2 140.230 0.429 50 0 in-vitro ACAALP [NH3+]C[C@@H]1CCCn2cc[nH+]c21 83232685 169207855 /nfs/dbraw/zinc/20/78/55/169207855.db2.gz HUQMVCUMAXSLJG-ZETCQYMHSA-N 2 2 151.213 0.719 50 0 in-vitro ACAALP [NH3+]C[C@@H]1C[N@@H+]2CCCC[C@@H]2CO1 32006577 169209567 /nfs/dbraw/zinc/20/95/67/169209567.db2.gz HGHFOXXRWZPFQQ-RKDXNWHRSA-N 2 2 170.256 0.198 50 0 ACAALP [NH3+]C[C@@H]1C[N@H+]2CCCC[C@@H]2CO1 32006577 169209568 /nfs/dbraw/zinc/20/95/68/169209568.db2.gz HGHFOXXRWZPFQQ-RKDXNWHRSA-N 2 2 170.256 0.198 50 0 ACAALP [NH3+]C[C@@H]1C[N@@H+]2CCCC[C@H]2CO1 36092209 169209602 /nfs/dbraw/zinc/20/96/02/169209602.db2.gz HGHFOXXRWZPFQQ-DTWKUNHWSA-N 2 2 170.256 0.198 50 0 ACAALP [NH3+]C[C@@H]1C[N@H+]2CCCC[C@H]2CO1 36092209 169209603 /nfs/dbraw/zinc/20/96/03/169209603.db2.gz HGHFOXXRWZPFQQ-DTWKUNHWSA-N 2 2 170.256 0.198 50 0 ACAALP [NH3+]C[C@@H]1[NH2+]CCc2sccc21 90394300 169210786 /nfs/dbraw/zinc/21/07/86/169210786.db2.gz HKXJRTHHSITXHE-ZETCQYMHSA-N 2 2 168.265 0.894 50 0 ACAALP [NH3+]C[C@@H]1Cc2ccccc2C[NH2+]1 21984747 169210789 /nfs/dbraw/zinc/21/07/89/169210789.db2.gz QQDYNQIMTRERLH-JTQLQIEISA-N 2 2 162.236 0.660 50 0 ACAALP [NH3+]C[C@@H]1[NH2+]CCc2ccccc21 19798135 169210838 /nfs/dbraw/zinc/21/08/38/169210838.db2.gz WZZJAYPARCLIPG-JTQLQIEISA-N 2 2 162.236 0.832 50 0 in-vitro ACAALP [NH3+]C[C@H](CO)[NH2+]Cc1ccccc1 71606344 169211038 /nfs/dbraw/zinc/21/10/38/169211038.db2.gz OFWZWVVLWDIRJQ-SNVBAGLBSA-N 2 2 180.251 0.096 50 0 in-vitro ACAALP [NH3+]C[C@H]([NH3+])Cc1ccccc1 19366098 169212104 /nfs/dbraw/zinc/21/21/04/169212104.db2.gz CXFFQOZYXJHZNJ-SECBINFHSA-N 2 2 150.225 0.515 50 0 in-vitro ACAALP [NH3+]C[C@H]([NH3+])c1ccccc1 22113530 169212562 /nfs/dbraw/zinc/21/25/62/169212562.db2.gz CRVBQABBEKLFIN-QMMMGPOBSA-N 2 2 136.198 0.645 50 0 in-vitro ACAALP [NH3+]C[C@H]([NH3+])c1ccc(CO)cc1 44469195 169212674 /nfs/dbraw/zinc/21/26/74/169212674.db2.gz XBNFSQAHYVLQPX-VIFPVBQESA-N 2 2 166.224 0.137 50 0 ACAALP [NH3+]C[C@H]([NH3+])c1ccc2c(c1)OCCO2 35676929 169213053 /nfs/dbraw/zinc/21/30/53/169213053.db2.gz OEFHGMCGKZAGBL-QMMMGPOBSA-N 2 2 194.234 0.416 50 0 ACAALP [NH3+]C[C@H]1CC2CC[NH+]1CC2 39277358 169215093 /nfs/dbraw/zinc/21/50/93/169215093.db2.gz XVCFWFMLNSQUKQ-MRVPVSSYSA-N 2 2 140.230 0.429 50 0 in-vitro ACAALP [NH3+]C[C@H]1CCCn2cc[nH+]c21 83232689 169215796 /nfs/dbraw/zinc/21/57/96/169215796.db2.gz HUQMVCUMAXSLJG-SSDOTTSWSA-N 2 2 151.213 0.719 50 0 in-vitro ACAALP Nc1cc[nH+]c(C[NH3+])c1 44547431 169220875 /nfs/dbraw/zinc/22/08/75/169220875.db2.gz AURGEKGUIZVWLL-UHFFFAOYSA-N 2 2 123.159 0.123 50 0 ACAALP [NH3+]Cc1ccc(-n2cc[nH+]c2)nc1 9318761 169222605 /nfs/dbraw/zinc/22/26/05/169222605.db2.gz DXCOYPGAPMVKEN-UHFFFAOYSA-N 2 2 174.207 0.726 50 0 in-vitro ACAALP [NH3+]Cc1cccc(-n2cc[nH+]c2)n1 20357693 169224499 /nfs/dbraw/zinc/22/44/99/169224499.db2.gz FDLWUPPSUSTXML-UHFFFAOYSA-N 2 2 174.207 0.726 50 0 ACAALP [NH3+]Cc1ccnc(-n2cc[nH+]c2)c1 20357685 169225786 /nfs/dbraw/zinc/22/57/86/169225786.db2.gz DQTSFNDKOUQLGP-UHFFFAOYSA-N 2 2 174.207 0.726 50 0 in-vitro ACAALP [NH3+]Cc1cccnc1-n1cc[nH+]c1 20281815 169225869 /nfs/dbraw/zinc/22/58/69/169225869.db2.gz FAZBWEWOIVCTJE-UHFFFAOYSA-N 2 2 174.207 0.726 50 0 in-vitro ACAALP [NH3+]Cc1ccn2cc[nH+]c2c1 36243342 169226234 /nfs/dbraw/zinc/22/62/34/169226234.db2.gz JOQDUOWWWPMEHJ-UHFFFAOYSA-N 2 2 147.181 0.793 50 0 in-vitro ACAALP [NH3+]Cc1c[nH+]c2n1CCC2 24397769 169226579 /nfs/dbraw/zinc/22/65/79/169226579.db2.gz BHHFKETYUKQRQB-UHFFFAOYSA-N 2 2 137.186 0.288 50 0 ACAALP [NH3+]Cc1c[nH+]c2n1CCCC2 24539373 169226722 /nfs/dbraw/zinc/22/67/22/169226722.db2.gz JEZRDACHQQVYIB-UHFFFAOYSA-N 2 2 151.213 0.678 50 0 in-vitro ACAALP [NH3+]Cc1c[nH+]cn1CC1CC1 85196018 169227678 /nfs/dbraw/zinc/22/76/78/169227678.db2.gz CQRSIPIGAWWTCG-UHFFFAOYSA-N 2 2 151.213 0.752 50 0 ACAALP [NH3+][C@@H]1CCn2c[nH+]cc21 39073663 169256432 /nfs/dbraw/zinc/25/64/32/169256432.db2.gz XABPGCSJFAIKRZ-RXMQYKEDSA-N 2 2 123.159 0.287 50 0 ACAALP [NH3+][C@@H]1COC[C@H]1[NH+]1CCCCC1 83324576 169257527 /nfs/dbraw/zinc/25/75/27/169257527.db2.gz LIVAHWSHBPBTDT-RKDXNWHRSA-N 2 2 170.256 0.198 50 0 ACAALP [NH3+][C@@H]1CN(Cc2ccccc2)C[C@H]1[NH3+] 23361495 169257539 /nfs/dbraw/zinc/25/75/39/169257539.db2.gz HEARQVUKBKMUPY-GHMZBOCLSA-N 2 2 191.278 0.157 50 0 in-vitro ACAALP [NH3+][C@@H]1CCn2cc[nH+]c2C1 18558581 169257685 /nfs/dbraw/zinc/25/76/85/169257685.db2.gz GXBHQCWHAXZEFI-ZCFIWIBFSA-N 2 2 137.186 0.157 50 0 in-vitro ACAALP [NH3+][C@@H]1C[C@H]1c1c[nH+]c[nH]1 13518991 169259074 /nfs/dbraw/zinc/25/90/74/169259074.db2.gz OWWNABDDYQLERE-RFZPGFLSSA-N 2 2 123.159 0.224 50 0 in-vivo ACAALP [NH3+][C@@H]1C[C@H]1c1c[nH]c[nH+]1 13518991 169259075 /nfs/dbraw/zinc/25/90/75/169259075.db2.gz OWWNABDDYQLERE-RFZPGFLSSA-N 2 2 123.159 0.224 50 0 in-vivo ACAALP [NH3+][C@@H]1Cc2ccccc2[C@H]1[NH3+] 47845218 169259892 /nfs/dbraw/zinc/25/98/92/169259892.db2.gz WDXURXJYTUFEPX-RKDXNWHRSA-N 2 2 148.209 0.570 50 0 in-vitro ACAALP [NH3+][C@@]1(c2ccccc2)CC[NH2+]C1 34303943 169262722 /nfs/dbraw/zinc/26/27/22/169262722.db2.gz FKZSGLDYUYQPLW-JTQLQIEISA-N 2 2 162.236 0.834 50 0 in-vitro ACAALP [NH3+][C@H]1CN(Cc2ccccc2)C[C@@H]1[NH3+] 23361502 169276660 /nfs/dbraw/zinc/27/66/60/169276660.db2.gz HEARQVUKBKMUPY-QWRGUYRKSA-N 2 2 191.278 0.157 50 0 in-vitro ACAALP [NH3+][C@H]1CCn2cc[nH+]c2C1 18558582 169277081 /nfs/dbraw/zinc/27/70/81/169277081.db2.gz GXBHQCWHAXZEFI-LURJTMIESA-N 2 2 137.186 0.157 50 0 in-vitro ACAALP [NH3+][C@H]1CCn2c[nH+]cc21 39073662 169277098 /nfs/dbraw/zinc/27/70/98/169277098.db2.gz XABPGCSJFAIKRZ-YFKPBYRVSA-N 2 2 123.159 0.287 50 0 ACAALP [NH3+][C@H]1COC[C@@H]1[NH+]1CCCCC1 29866010 169277234 /nfs/dbraw/zinc/27/72/34/169277234.db2.gz LIVAHWSHBPBTDT-IUCAKERBSA-N 2 2 170.256 0.198 50 0 in-vitro ACAALP [NH3+][C@H]1C[N@@H+](C2CCCCC2)C[C@@H]1O 71773790 169277330 /nfs/dbraw/zinc/27/73/30/169277330.db2.gz RQSKRJYCVHMDIH-UWVGGRQHSA-N 2 2 184.283 0.323 50 0 ACAALP [NH3+][C@H]1C[N@H+](C2CCCCC2)C[C@@H]1O 71773790 169277331 /nfs/dbraw/zinc/27/73/31/169277331.db2.gz RQSKRJYCVHMDIH-UWVGGRQHSA-N 2 2 184.283 0.323 50 0 ACAALP [NH3+][C@H]1C[NH2+]Cc2ccccc21 20971897 169277654 /nfs/dbraw/zinc/27/76/54/169277654.db2.gz NMDRYJXTOWQUBS-VIFPVBQESA-N 2 2 148.209 0.790 50 0 ACAALP [NH3+][C@H]1Cc2ccccc2[C@@H]1[NH3+] 47845219 169279815 /nfs/dbraw/zinc/27/98/15/169279815.db2.gz WDXURXJYTUFEPX-IUCAKERBSA-N 2 2 148.209 0.570 50 0 in-vitro ACAALP [NH3+][C@H]1Cc2ccccc2[C@H]1[NH3+] 47845216 169279990 /nfs/dbraw/zinc/27/99/90/169279990.db2.gz WDXURXJYTUFEPX-DTWKUNHWSA-N 2 2 148.209 0.570 50 0 ACAALP [NH3+][C@H]1c2ccccc2C[C@H]1[NH3+] 38282090 169280866 /nfs/dbraw/zinc/28/08/66/169280866.db2.gz WDXURXJYTUFEPX-BDAKNGLRSA-N 2 2 148.209 0.570 50 0 ACAALP [NH3+][C@]1(c2ccccc2)CC[NH2+]C1 34303944 169282147 /nfs/dbraw/zinc/28/21/47/169282147.db2.gz FKZSGLDYUYQPLW-SNVBAGLBSA-N 2 2 162.236 0.834 50 0 in-vitro ACAALP Nc1cc[nH+]c(-n2cc[nH+]c2)c1 43569330 169299490 /nfs/dbraw/zinc/29/94/90/169299490.db2.gz CICXYUAWOQNPNM-UHFFFAOYSA-N 2 2 160.180 0.850 50 0 ACAALP Nc1c[nH+]ccc1-n1cc[nH+]c1 20370476 169302888 /nfs/dbraw/zinc/30/28/88/169302888.db2.gz KLZGMGOCHJUGBZ-UHFFFAOYSA-N 2 2 160.180 0.850 50 0 in-vitro ACAALP [NH3+]C[C@H]1C[N@@H+]2CCCC[C@@H]2CO1 32006579 169217565 /nfs/dbraw/zinc/21/75/65/169217565.db2.gz HGHFOXXRWZPFQQ-BDAKNGLRSA-N 2 2 170.256 0.198 50 0 ACAALP [NH3+]C[C@H]1C[N@H+]2CCCC[C@@H]2CO1 32006579 169217566 /nfs/dbraw/zinc/21/75/66/169217566.db2.gz HGHFOXXRWZPFQQ-BDAKNGLRSA-N 2 2 170.256 0.198 50 0 ACAALP [NH3+]C[C@H]1C[N@@H+]2CCCC[C@H]2CO1 36092208 169217587 /nfs/dbraw/zinc/21/75/87/169217587.db2.gz HGHFOXXRWZPFQQ-IUCAKERBSA-N 2 2 170.256 0.198 50 0 ACAALP [NH3+]C[C@H]1C[N@H+]2CCCC[C@H]2CO1 36092208 169217588 /nfs/dbraw/zinc/21/75/88/169217588.db2.gz HGHFOXXRWZPFQQ-IUCAKERBSA-N 2 2 170.256 0.198 50 0 ACAALP [NH3+]C[C@H]1[NH2+]CCc2ccccc21 19798138 169217968 /nfs/dbraw/zinc/21/79/68/169217968.db2.gz WZZJAYPARCLIPG-SNVBAGLBSA-N 2 2 162.236 0.832 50 0 in-vitro ACAALP [NH3+]C[C@H]1[NH2+]CCc2sccc21 90394306 169217995 /nfs/dbraw/zinc/21/79/95/169217995.db2.gz HKXJRTHHSITXHE-SSDOTTSWSA-N 2 2 168.265 0.894 50 0 ACAALP [NH3+]C[C@H]1Cc2ccccc2C[NH2+]1 21984749 169218034 /nfs/dbraw/zinc/21/80/34/169218034.db2.gz QQDYNQIMTRERLH-SNVBAGLBSA-N 2 2 162.236 0.660 50 0 ACAALP c1cn(C[C@H]2CCC[NH2+]C2)c[nH+]1 13483618 169482260 /nfs/dbraw/zinc/48/22/60/169482260.db2.gz KFQCTIRXHQSXEZ-VIFPVBQESA-N 2 2 165.240 0.883 50 0 in-vitro ACAALP CC[NH+](CC)CC(N)=[NH2+] 4203413 171010961 /nfs/dbraw/zinc/01/09/61/171010961.db2.gz BMFVLJDYYWMBHV-UHFFFAOYSA-N 2 2 129.207 0.264 50 0 ACAALP C1C[NH2+]C[C@@H](C[NH+]2CCOCC2)C1 4312797 171012165 /nfs/dbraw/zinc/01/21/65/171012165.db2.gz ALFVQZQTMWKLKX-JTQLQIEISA-N 2 2 184.283 0.318 50 0 in-vitro ACAALP [NH3+]CC1=CSC2=[NH+]CCN12 11850541 171023929 /nfs/dbraw/zinc/02/39/29/171023929.db2.gz KLSGPRPKBJAGET-UHFFFAOYSA-N 2 2 155.226 0.205 50 0 in-vitro ACAALP [NH3+]CC1=CSC2=[NH+]CCCN12 11757513 171024146 /nfs/dbraw/zinc/02/41/46/171024146.db2.gz VOBPQLHBOFJXQA-UHFFFAOYSA-N 2 2 169.253 0.595 50 0 ACAALP [NH3+]Cc1ccc2[nH+]ccn2c1 12370205 171025232 /nfs/dbraw/zinc/02/52/32/171025232.db2.gz YGXHRFPVDFQLNF-UHFFFAOYSA-N 2 2 147.181 0.793 50 0 in-vitro ACAALP Cn1nccc1C[NH+]1CCC([NH3+])CC1 12398817 171025893 /nfs/dbraw/zinc/02/58/93/171025893.db2.gz CSIHQWLBQRLMIQ-UHFFFAOYSA-N 2 2 194.282 0.343 50 0 ACAALP [NH3+]CC1(C[NH+]2CCOCC2)CC1 19092019 171033693 /nfs/dbraw/zinc/03/36/93/171033693.db2.gz IVQHZQNJTYWCNZ-UHFFFAOYSA-N 2 2 170.256 0.058 50 0 in-vitro ACAALP [NH3+]CC1(Cn2cc[nH+]c2)CC1 19091845 171033803 /nfs/dbraw/zinc/03/38/03/171033803.db2.gz BMPMBBWPKSTTIE-UHFFFAOYSA-N 2 2 151.213 0.622 50 0 in-vitro ACAALP [NH3+]CC1([NH+]2CCOCC2)CCCCC1 19362023 171034678 /nfs/dbraw/zinc/03/46/78/171034678.db2.gz MCIDPQNLGSHVEJ-UHFFFAOYSA-N 2 2 198.310 0.980 50 0 in-vitro ACAALP C[NH+]1CCC([NH+]2CCC([NH3+])CC2)CC1 20521644 171040723 /nfs/dbraw/zinc/04/07/23/171040723.db2.gz YVDWTMIIEURGAN-UHFFFAOYSA-N 3 2 197.326 0.504 50 0 in-vitro ACAALP c1cncc(C[N@@H+]2CCC[NH2+]CC2)c1 22935994 171042532 /nfs/dbraw/zinc/04/25/32/171042532.db2.gz MXQPXVVTZOHEKW-UHFFFAOYSA-N 2 2 191.278 0.877 50 0 ACAALP c1cncc(C[N@H+]2CCC[NH2+]CC2)c1 22935994 171042535 /nfs/dbraw/zinc/04/25/35/171042535.db2.gz MXQPXVVTZOHEKW-UHFFFAOYSA-N 2 2 191.278 0.877 50 0 ACAALP c1cc(C[N@@H+]2CCC[NH2+]CC2)ccn1 22935991 171042564 /nfs/dbraw/zinc/04/25/64/171042564.db2.gz BSSOBVDBEBZUJL-UHFFFAOYSA-N 2 2 191.278 0.877 50 0 ACAALP c1cc(C[N@H+]2CCC[NH2+]CC2)ccn1 22935991 171042565 /nfs/dbraw/zinc/04/25/65/171042565.db2.gz BSSOBVDBEBZUJL-UHFFFAOYSA-N 2 2 191.278 0.877 50 0 ACAALP [NH3+]CC1([NH+]2CCOCC2)CCCC1 23094274 171043203 /nfs/dbraw/zinc/04/32/03/171043203.db2.gz JNCPKKGFSCOURD-UHFFFAOYSA-N 2 2 184.283 0.590 50 0 in-vitro ACAALP c1ccc(C[N@@H+]2CCC[NH2+]CC2)nc1 22926527 171043263 /nfs/dbraw/zinc/04/32/63/171043263.db2.gz ZXINKXGHIZTUQX-UHFFFAOYSA-N 2 2 191.278 0.877 50 0 ACAALP c1ccc(C[N@H+]2CCC[NH2+]CC2)nc1 22926527 171043265 /nfs/dbraw/zinc/04/32/65/171043265.db2.gz ZXINKXGHIZTUQX-UHFFFAOYSA-N 2 2 191.278 0.877 50 0 ACAALP C1C[NH2+]CC[C@H]([NH+]2CCOCC2)C1 35270231 171058074 /nfs/dbraw/zinc/05/80/74/171058074.db2.gz GXTOUPLOWMLMMH-SNVBAGLBSA-N 2 2 184.283 0.461 50 0 in-vitro ACAALP C1C[NH2+]CC[C@@H]([NH+]2CCOCC2)C1 35270228 171058355 /nfs/dbraw/zinc/05/83/55/171058355.db2.gz GXTOUPLOWMLMMH-JTQLQIEISA-N 2 2 184.283 0.461 50 0 in-vitro ACAALP C[NH+]1CCC([N@H+](C)CCO)CC1 35649779 171058835 /nfs/dbraw/zinc/05/88/35/171058835.db2.gz LYWPINHOEXHUDK-UHFFFAOYSA-N 2 2 172.272 0.005 50 0 ACAALP C[NH+]1CCC([N@@H+](C)CCO)CC1 35649779 171058837 /nfs/dbraw/zinc/05/88/37/171058837.db2.gz LYWPINHOEXHUDK-UHFFFAOYSA-N 2 2 172.272 0.005 50 0 ACAALP COc1ccccc1[C@@H]([NH3+])C[NH3+] 35677087 171059239 /nfs/dbraw/zinc/05/92/39/171059239.db2.gz XUBNIEXLYZKEQM-QMMMGPOBSA-N 2 2 166.224 0.654 50 0 in-vitro ACAALP c1c[nH+]c([C@@H]2CCC[NH2+]C2)[nH]1 36324386 171060663 /nfs/dbraw/zinc/06/06/63/171060663.db2.gz CFZKRYFTIHMWBI-SSDOTTSWSA-N 2 2 151.213 0.877 50 0 in-vitro ACAALP [NH3+]CC1CC[NH+](CC(F)F)CC1 37756106 171066524 /nfs/dbraw/zinc/06/65/24/171066524.db2.gz VRSDQEWRCJCHMH-UHFFFAOYSA-N 2 2 178.226 0.922 50 0 ACAALP C1C[NH2+]CC[N@H+](C2CCOCC2)C1 38087053 171068596 /nfs/dbraw/zinc/06/85/96/171068596.db2.gz PHUQGIXTOHOPQJ-UHFFFAOYSA-N 2 2 184.283 0.461 50 0 in-vitro ACAALP C1C[NH2+]CC[N@@H+](C2CCOCC2)C1 38087053 171068598 /nfs/dbraw/zinc/06/85/98/171068598.db2.gz PHUQGIXTOHOPQJ-UHFFFAOYSA-N 2 2 184.283 0.461 50 0 in-vitro ACAALP c1cncc(C[NH2+][C@@H]2CCC[NH2+]C2)c1 43324836 171087130 /nfs/dbraw/zinc/08/71/30/171087130.db2.gz JPQNGSMDQKEWBS-LLVKDONJSA-N 2 2 191.278 0.923 50 0 ACAALP c1cncc(C[NH2+][C@H]2CCC[NH2+]C2)c1 43324838 171087357 /nfs/dbraw/zinc/08/73/57/171087357.db2.gz JPQNGSMDQKEWBS-NSHDSACASA-N 2 2 191.278 0.923 50 0 ACAALP C1C[NH2+]C[C@@H]([NH2+]C2CC2)C1 43323581 171087546 /nfs/dbraw/zinc/08/75/46/171087546.db2.gz ZMIGJHHQCUHNJJ-QMMMGPOBSA-N 2 2 140.230 0.490 50 0 ACAALP Nc1ccc(Cn2cc[nH+]c2)c[nH+]1 50818554 171096578 /nfs/dbraw/zinc/09/65/78/171096578.db2.gz MVZUMHORLBDOJQ-UHFFFAOYSA-N 2 2 174.207 0.909 50 0 ACAALP C[NH+]1CCC2(CC1)C[NH2+]CCC[N@@H+]2C 59270562 171101742 /nfs/dbraw/zinc/10/17/42/171101742.db2.gz IXJLTJOUBXPZHS-UHFFFAOYSA-N 3 2 197.326 0.376 50 0 in-vitro ACAALP C[NH+]1CCC2(CC1)C[NH2+]CCC[N@H+]2C 59270562 171101744 /nfs/dbraw/zinc/10/17/44/171101744.db2.gz IXJLTJOUBXPZHS-UHFFFAOYSA-N 3 2 197.326 0.376 50 0 in-vitro ACAALP CC1(C)[C@H]([NH3+])C[C@H]1[NH+]1CCOCC1 307415663 171106094 /nfs/dbraw/zinc/10/60/94/171106094.db2.gz UWEIDMNSHCXKEY-RKDXNWHRSA-N 2 2 184.283 0.444 50 0 ACAALP C[C@H]1C[NH+]=C(N2CC[NH2+]CC2)S1 71373265 171107304 /nfs/dbraw/zinc/10/73/04/171107304.db2.gz BRIRJMBKAISUEE-ZETCQYMHSA-N 2 2 185.296 0.383 50 0 in-vitro ACAALP C[C@@H]1C[NH+]=C(N2CC[NH2+]CC2)S1 71373263 171107391 /nfs/dbraw/zinc/10/73/91/171107391.db2.gz BRIRJMBKAISUEE-SSDOTTSWSA-N 2 2 185.296 0.383 50 0 in-vitro ACAALP [NH3+]C1CC[NH+](CCF)CC1 82707730 171124547 /nfs/dbraw/zinc/12/45/47/171124547.db2.gz ZIINOCJZDVAKLR-UHFFFAOYSA-N 2 2 146.209 0.379 50 0 in-vitro ACAALP F[C@@H]1C[NH2+]CC[C@H]1[NH+]1CCC1 98095803 171142383 /nfs/dbraw/zinc/14/23/83/171142383.db2.gz JYRRFTJTUNIUCA-HTQZYQBOSA-N 2 2 158.220 0.392 50 0 ACAALP F[C@@H]1C[NH2+]CC[C@@H]1[NH+]1CCC1 97757490 171142605 /nfs/dbraw/zinc/14/26/05/171142605.db2.gz JYRRFTJTUNIUCA-SFYZADRCSA-N 2 2 158.220 0.392 50 0 ACAALP C[NH+](C)CCOc1cc[nH+]c(CO)c1 40884202 171143788 /nfs/dbraw/zinc/14/37/88/171143788.db2.gz UODCYQXRNYPNSR-UHFFFAOYSA-N 2 2 196.250 0.514 50 0 ACAALP C[NH+]1CCC([NH+]2CCOCC2)CC1 4996396 171159810 /nfs/dbraw/zinc/15/98/10/171159810.db2.gz SKAGMIKIHFHLJW-UHFFFAOYSA-N 2 2 184.283 0.413 50 0 ACAALP C[N@@H+]1CCOCC12CC[NH2+]CC2 82400901 171170822 /nfs/dbraw/zinc/17/08/22/171170822.db2.gz YPLWOXFRHILHDW-UHFFFAOYSA-N 2 2 170.256 0.071 50 0 ACAALP C[N@H+]1CCOCC12CC[NH2+]CC2 82400901 171170824 /nfs/dbraw/zinc/17/08/24/171170824.db2.gz YPLWOXFRHILHDW-UHFFFAOYSA-N 2 2 170.256 0.071 50 0 ACAALP C1C[NH2+]C[C@@H]([NH+]2CCC2)C1 23891127 171188438 /nfs/dbraw/zinc/18/84/38/171188438.db2.gz YDJSNSJKBMNVAG-QMMMGPOBSA-N 2 2 140.230 0.444 50 0 in-vitro ACAALP c1c[nH+]c([C@@H]2CC[NH2+]C2)[nH]1 82837016 171222200 /nfs/dbraw/zinc/22/22/00/171222200.db2.gz MFPWCWPABOEDFM-ZCFIWIBFSA-N 2 2 137.186 0.487 50 0 ACAALP c1c[nH+]c([C@H]2CCC[NH2+]C2)[nH]1 36324389 351456631 /nfs/dbraw/zinc/45/66/31/351456631.db2.gz CFZKRYFTIHMWBI-ZETCQYMHSA-N 2 2 151.213 0.877 50 0 in-vitro ACAALP CC1([NH+]2CCC(=O)CC2)CC[NH2+]CC1 148970349 325624998 /nfs/dbraw/zinc/62/49/98/325624998.db2.gz IJPBSOSUVKVTST-UHFFFAOYSA-N 2 2 196.294 0.793 50 0 ACAALP CCCC12C[NH2+]CC(C)(C[NH2+]C1)C2=O 213686 342931636 /nfs/dbraw/zinc/93/16/36/342931636.db2.gz KMXYPTALDKGFEA-UHFFFAOYSA-N 2 2 196.294 0.555 50 0 ACAALP C[C@H]1C[N@@H+](C2CC[NH2+]CC2)C[C@@H](C)O1 299476 342933198 /nfs/dbraw/zinc/93/31/98/342933198.db2.gz MYYJFAYHVMWIDI-AOOOYVTPSA-N 2 2 198.310 0.848 50 0 in-vitro ACAALP C[C@H]1C[N@H+](C2CC[NH2+]CC2)C[C@@H](C)O1 299476 342933200 /nfs/dbraw/zinc/93/32/00/342933200.db2.gz MYYJFAYHVMWIDI-AOOOYVTPSA-N 2 2 198.310 0.848 50 0 in-vitro ACAALP C[N@@H+]1CCc2[nH+]c[nH]c2C1 1563553 342947296 /nfs/dbraw/zinc/94/72/96/342947296.db2.gz IXEUYAHNQXAWNT-UHFFFAOYSA-N 2 2 137.186 0.398 50 0 ACAALP C[N@H+]1CCc2[nH+]c[nH]c2C1 1563553 342947299 /nfs/dbraw/zinc/94/72/99/342947299.db2.gz IXEUYAHNQXAWNT-UHFFFAOYSA-N 2 2 137.186 0.398 50 0 ACAALP C[NH2+]CCC[NH+](C)CCC[NH2+]C 1655630 342954426 /nfs/dbraw/zinc/95/44/26/342954426.db2.gz PQYGBJHVVYREGU-UHFFFAOYSA-N 3 2 173.304 0.137 50 0 ACAALP C[NH+](C)CCC[NH2+]CCC[NH+](C)C 1870705 342965423 /nfs/dbraw/zinc/96/54/23/342965423.db2.gz BXYVQNNEFZOBOZ-UHFFFAOYSA-N 3 2 187.331 0.479 50 0 ACAALP C[NH+](C)CCC[NH2+]C1CC[NH+](C)CC1 2518430 342973921 /nfs/dbraw/zinc/97/39/21/342973921.db2.gz PUDVDBBVMUOLCI-UHFFFAOYSA-N 3 2 199.342 0.622 50 0 ACAALP CC(C)[C@H]([NH3+])Cn1cc[nH+]c1 2529095 342974683 /nfs/dbraw/zinc/97/46/83/342974683.db2.gz WTLWICNVCQQXTL-MRVPVSSYSA-N 2 2 153.229 0.866 50 0 in-vitro ACAALP C[C@H]([NH3+])Cn1cc[nH+]c1 2553875 342976200 /nfs/dbraw/zinc/97/62/00/342976200.db2.gz DFKZNFOZJHOROX-LURJTMIESA-N 2 2 125.175 0.230 50 0 in-vitro ACAALP C[NH2+]CCc1c[nH]c[nH+]1 2559937 342976585 /nfs/dbraw/zinc/97/65/85/342976585.db2.gz PHSPJQZRQAJPPF-UHFFFAOYSA-N 2 2 125.175 0.172 50 0 in-vivo ACAALP C[NH2+]CCc1c[nH+]c[nH]1 2559937 342976586 /nfs/dbraw/zinc/97/65/86/342976586.db2.gz PHSPJQZRQAJPPF-UHFFFAOYSA-N 2 2 125.175 0.172 50 0 in-vivo ACAALP C[C@H]([NH3+])Cc1c[nH+]c[nH]1 3872813 342985425 /nfs/dbraw/zinc/98/54/25/342985425.db2.gz XNQIOISZPFVUFG-YFKPBYRVSA-N 2 2 125.175 0.299 50 0 in-vitro ACAALP C[C@H]([NH3+])Cc1c[nH]c[nH+]1 3872813 342985426 /nfs/dbraw/zinc/98/54/26/342985426.db2.gz XNQIOISZPFVUFG-YFKPBYRVSA-N 2 2 125.175 0.299 50 0 in-vitro ACAALP C[C@H](C[NH3+])n1cc[nH+]c1 4226807 342988915 /nfs/dbraw/zinc/98/89/15/342988915.db2.gz AQOYMXGHHZSHPY-ZCFIWIBFSA-N 2 2 125.175 0.403 50 0 ACAALP CC[C@@H]([NH3+])Cn1cc[nH+]c1 4226688 342988949 /nfs/dbraw/zinc/98/89/49/342988949.db2.gz RFXAODSVTNXOQO-SSDOTTSWSA-N 2 2 139.202 0.620 50 0 in-vitro ACAALP CC[C@H]([NH3+])Cn1cc[nH+]c1 4226687 342989065 /nfs/dbraw/zinc/98/90/65/342989065.db2.gz RFXAODSVTNXOQO-ZETCQYMHSA-N 2 2 139.202 0.620 50 0 in-vitro ACAALP C[NH2+]CCC[NH2+]Cc1ccco1 8377281 343018169 /nfs/dbraw/zinc/01/81/69/343018169.db2.gz UMHYXINJULRVDH-UHFFFAOYSA-N 2 2 168.240 0.979 50 0 ACAALP C[C@H](C[NH3+])Cn1cc[nH+]c1 11735102 343024563 /nfs/dbraw/zinc/02/45/63/343024563.db2.gz LFIAHNVTEYHKAO-SSDOTTSWSA-N 2 2 139.202 0.478 50 0 in-vitro ACAALP CC(C)[C@@H]([NH3+])Cn1cc[nH+]c1 11848863 343025694 /nfs/dbraw/zinc/02/56/94/343025694.db2.gz WTLWICNVCQQXTL-QMMMGPOBSA-N 2 2 153.229 0.866 50 0 in-vitro ACAALP C[C@H]([NH3+])CC[NH+]1CCOCC1 12383410 343029722 /nfs/dbraw/zinc/02/97/22/343029722.db2.gz GWAZLPJZKQFTRM-QMMMGPOBSA-N 2 2 158.245 0.056 50 0 in-vitro ACAALP C[C@H](C[NH3+])c1c[nH+]c[nH]1 13524465 343035737 /nfs/dbraw/zinc/03/57/37/343035737.db2.gz UTXDPIGHIUIJIS-RXMQYKEDSA-N 2 2 125.175 0.472 50 0 in-vitro ACAALP C[C@H](C[NH3+])c1c[nH]c[nH+]1 13524465 343035739 /nfs/dbraw/zinc/03/57/39/343035739.db2.gz UTXDPIGHIUIJIS-RXMQYKEDSA-N 2 2 125.175 0.472 50 0 in-vitro ACAALP CCC12C[NH2+]CC(CC)(C[NH2+]C1)C2=O 13655473 343037050 /nfs/dbraw/zinc/03/70/50/343037050.db2.gz RBFBTDVSTGPANP-UHFFFAOYSA-N 2 2 196.294 0.555 50 0 ACAALP CC1([NH+]2CCOCC2)CC[NH2+]CC1 16678694 343044030 /nfs/dbraw/zinc/04/40/30/343044030.db2.gz DUOLQKAYKVXDBZ-UHFFFAOYSA-N 2 2 184.283 0.461 50 0 in-vitro ACAALP CC(C)Cn1c[nH+]cc1C[NH3+] 19090174 343049746 /nfs/dbraw/zinc/04/97/46/343049746.db2.gz SNIUHBHPADLOGR-UHFFFAOYSA-N 2 2 153.229 0.998 50 0 ACAALP CCn1c[nH+]cc1C[NH3+] 19090171 343049983 /nfs/dbraw/zinc/04/99/83/343049983.db2.gz JMVGTUJLDTZQFC-UHFFFAOYSA-N 2 2 125.175 0.362 50 0 in-vitro ACAALP Cc1cc[nH+]c(NCC[NH3+])c1 19090978 343050141 /nfs/dbraw/zinc/05/01/41/343050141.db2.gz POLFZJFTWICAOV-UHFFFAOYSA-N 2 2 151.213 0.761 50 0 in-vitro ACAALP C[C@H](CC[NH3+])[NH+]1CCOCC1 19092016 343050589 /nfs/dbraw/zinc/05/05/89/343050589.db2.gz PJRDKXUODLOYBV-MRVPVSSYSA-N 2 2 158.245 0.056 50 0 in-vitro ACAALP C[NH+](C)[C@]1(C[NH3+])CCSC1 19436343 343055123 /nfs/dbraw/zinc/05/51/23/343055123.db2.gz QSPJOBDYLWKZPW-ZETCQYMHSA-N 2 2 160.286 0.382 50 0 in-vitro ACAALP CCC(CC)(C[NH3+])[NH+]1CCOCC1 19431930 343055153 /nfs/dbraw/zinc/05/51/53/343055153.db2.gz VEDYQZVDBFQJDW-UHFFFAOYSA-N 2 2 186.299 0.836 50 0 in-vitro ACAALP C[C@H]1C[N@@H+](C2CC[NH2+]CC2)CCO1 19484635 343056153 /nfs/dbraw/zinc/05/61/53/343056153.db2.gz URIKZZBNEUKVAN-VIFPVBQESA-N 2 2 184.283 0.459 50 0 in-vitro ACAALP C[C@H]1C[N@H+](C2CC[NH2+]CC2)CCO1 19484635 343056156 /nfs/dbraw/zinc/05/61/56/343056156.db2.gz URIKZZBNEUKVAN-VIFPVBQESA-N 2 2 184.283 0.459 50 0 in-vitro ACAALP C[NH+](C)[C@H]1CCC[NH2+]C1 19735482 343059586 /nfs/dbraw/zinc/05/95/86/343059586.db2.gz NMGVIZJUIPNHLI-ZETCQYMHSA-N 2 2 128.219 0.300 50 0 in-vitro ACAALP C[NH+](C)[C@@H]1CCC[NH2+]C1 19735481 343059623 /nfs/dbraw/zinc/05/96/23/343059623.db2.gz NMGVIZJUIPNHLI-SSDOTTSWSA-N 2 2 128.219 0.300 50 0 in-vitro ACAALP C[NH+](C)CC[NH2+]C(C)(C)C 20056736 343066733 /nfs/dbraw/zinc/06/67/33/343066733.db2.gz XGPPSKSOIFNAMM-UHFFFAOYSA-N 2 2 144.262 0.936 50 0 ACAALP C[NH+](C)CCNc1[nH+]cccc1N 20278694 343070998 /nfs/dbraw/zinc/07/09/98/343070998.db2.gz PQGRFOOHSZILMA-UHFFFAOYSA-N 2 2 180.255 0.637 50 0 ACAALP Cc1[nH+]c(CC[NH3+])cn1C 20439107 343073357 /nfs/dbraw/zinc/07/33/57/343073357.db2.gz NMQWLKHTPPDRDT-UHFFFAOYSA-N 2 2 139.202 0.230 50 0 ACAALP C[NH+](C)Cc1csc(C[NH3+])n1 20439916 343073425 /nfs/dbraw/zinc/07/34/25/343073425.db2.gz GNBOXFIXAMQUFL-UHFFFAOYSA-N 2 2 171.269 0.663 50 0 ACAALP CC(C)n1c[nH+]cc1C[NH3+] 20440727 343073462 /nfs/dbraw/zinc/07/34/62/343073462.db2.gz MXUAITAQQWCJAR-UHFFFAOYSA-N 2 2 139.202 0.923 50 0 ACAALP Cc1[nH]c(C[NH3+])c[nH+]1 20441502 343073550 /nfs/dbraw/zinc/07/35/50/343073550.db2.gz CVGDNOXAJIGIFQ-UHFFFAOYSA-N 2 2 111.148 0.177 50 0 ACAALP CC(C)[NH2+]CC[NH+](C)C 21953840 343076297 /nfs/dbraw/zinc/07/62/97/343076297.db2.gz QXPRMANJAMOFLQ-UHFFFAOYSA-N 2 2 130.235 0.546 50 0 in-vitro ACAALP C[NH2+]CCCn1cc[nH+]c1 21993552 343077219 /nfs/dbraw/zinc/07/72/19/343077219.db2.gz ZPMDRIAJBDFGCZ-UHFFFAOYSA-N 2 2 139.202 0.493 50 0 in-vitro ACAALP C[NH+](C)Cn1cc[nH+]c1 22000980 343077737 /nfs/dbraw/zinc/07/77/37/343077737.db2.gz VANQIHUBDZAOOM-UHFFFAOYSA-N 2 2 125.175 0.402 50 0 ACAALP C[C@H]([NH2+]CC[NH3+])c1ccco1 22032727 343078181 /nfs/dbraw/zinc/07/81/81/343078181.db2.gz TWZNTMNSIZCMKH-ZETCQYMHSA-N 2 2 154.213 0.889 50 0 ACAALP CC(C)[N@H+](C)CC[NH3+] 22172146 343080142 /nfs/dbraw/zinc/08/01/42/343080142.db2.gz QZNLXSYPOLTMIP-UHFFFAOYSA-N 2 2 116.208 0.285 50 0 in-vitro ACAALP CC(C)[N@@H+](C)CC[NH3+] 22172146 343080144 /nfs/dbraw/zinc/08/01/44/343080144.db2.gz QZNLXSYPOLTMIP-UHFFFAOYSA-N 2 2 116.208 0.285 50 0 in-vitro ACAALP CCC[NH2+]CC[NH+](C)C 22177789 343080375 /nfs/dbraw/zinc/08/03/75/343080375.db2.gz OMCJDNIHQAGLEM-UHFFFAOYSA-N 2 2 130.235 0.548 50 0 in-vitro ACAALP C[C@H]1C[N@@H+](C(C)(C)C[NH3+])C[C@@H](C)O1 22921438 343082676 /nfs/dbraw/zinc/08/26/76/343082676.db2.gz OTOBTLZVXNJQAW-DTORHVGOSA-N 2 2 186.299 0.833 50 0 in-vitro ACAALP C[C@H]1C[N@H+](C(C)(C)C[NH3+])C[C@@H](C)O1 22921438 343082679 /nfs/dbraw/zinc/08/26/79/343082679.db2.gz OTOBTLZVXNJQAW-DTORHVGOSA-N 2 2 186.299 0.833 50 0 in-vitro ACAALP C[C@H]1C[NH+](C(C)(C)C[NH3+])C[C@H](C)O1 22921441 343082984 /nfs/dbraw/zinc/08/29/84/343082984.db2.gz OTOBTLZVXNJQAW-IUCAKERBSA-N 2 2 186.299 0.833 50 0 in-vitro ACAALP CN1CC[NH+](C2(C)CC[NH2+]CC2)CC1 23471838 343084062 /nfs/dbraw/zinc/08/40/62/343084062.db2.gz GOMVBWWQDZOVSH-UHFFFAOYSA-N 2 2 197.326 0.376 50 0 ACAALP Cc1[nH+]cc2n1CC[NH2+]C2 26039235 343087420 /nfs/dbraw/zinc/08/74/20/343087420.db2.gz GMMYNKQIGMWPCQ-UHFFFAOYSA-N 2 2 137.186 0.295 50 0 in-vitro ACAALP CC[C@@H]1C[N@@H+]2CCC[C@@H]2C[NH2+]1 26472103 343088753 /nfs/dbraw/zinc/08/87/53/343088753.db2.gz VJSUDAXXXXTREH-RKDXNWHRSA-N 2 2 154.257 0.833 50 0 in-vitro ACAALP CC[C@@H]1C[N@H+]2CCC[C@@H]2C[NH2+]1 26472103 343088754 /nfs/dbraw/zinc/08/87/54/343088754.db2.gz VJSUDAXXXXTREH-RKDXNWHRSA-N 2 2 154.257 0.833 50 0 in-vitro ACAALP CCc1[nH]c(CC[NH3+])c[nH+]1 29414010 343092576 /nfs/dbraw/zinc/09/25/76/343092576.db2.gz ZYEXVVQLCNHUJV-UHFFFAOYSA-N 2 2 139.202 0.473 50 0 ACAALP CCc1[nH]cc(CC[NH3+])[nH+]1 29414010 343092578 /nfs/dbraw/zinc/09/25/78/343092578.db2.gz ZYEXVVQLCNHUJV-UHFFFAOYSA-N 2 2 139.202 0.473 50 0 ACAALP C[NH+](C)Cc1nc(C[NH3+])cs1 30714450 343092788 /nfs/dbraw/zinc/09/27/88/343092788.db2.gz RVBGKHIIBCJMIE-UHFFFAOYSA-N 2 2 171.269 0.663 50 0 in-vitro ACAALP C[N@H+](CC[NH3+])C1CC1 34060327 343108922 /nfs/dbraw/zinc/10/89/22/343108922.db2.gz BOGOVRPYKWYEKM-UHFFFAOYSA-N 2 2 114.192 0.039 50 0 in-vitro ACAALP C[N@@H+](CC[NH3+])C1CC1 34060327 343108925 /nfs/dbraw/zinc/10/89/25/343108925.db2.gz BOGOVRPYKWYEKM-UHFFFAOYSA-N 2 2 114.192 0.039 50 0 in-vitro ACAALP C[C@H](CC[NH3+])n1cc[nH+]c1 34195723 343113409 /nfs/dbraw/zinc/11/34/09/343113409.db2.gz WAZALYDSTDIFIY-SSDOTTSWSA-N 2 2 139.202 0.793 50 0 in-vitro ACAALP CC[C@H]1C[NH2+]CCC[N@@H+]1CO 34928993 343125812 /nfs/dbraw/zinc/12/58/12/343125812.db2.gz PLZUGWABZWSKMK-QMMMGPOBSA-N 2 2 158.245 0.010 50 0 ACAALP CC[C@H]1C[NH2+]CCC[N@H+]1CO 34928993 343125814 /nfs/dbraw/zinc/12/58/14/343125814.db2.gz PLZUGWABZWSKMK-QMMMGPOBSA-N 2 2 158.245 0.010 50 0 ACAALP CC[C@@H]1C[NH2+]CCC[N@@H+]1CO 34928991 343125828 /nfs/dbraw/zinc/12/58/28/343125828.db2.gz PLZUGWABZWSKMK-MRVPVSSYSA-N 2 2 158.245 0.010 50 0 ACAALP CC[C@@H]1C[NH2+]CCC[N@H+]1CO 34928991 343125830 /nfs/dbraw/zinc/12/58/30/343125830.db2.gz PLZUGWABZWSKMK-MRVPVSSYSA-N 2 2 158.245 0.010 50 0 ACAALP C[NH+](C)CCC[N@H+](C)C1CC[NH2+]CC1 34928836 343126036 /nfs/dbraw/zinc/12/60/36/343126036.db2.gz CTQCSCBIGWYJBO-UHFFFAOYSA-N 3 2 199.342 0.622 50 0 ACAALP C[N@@H+](C1CC[NH2+]CC1)[C@H]1CCCO1 34928832 343126005 /nfs/dbraw/zinc/12/60/05/343126005.db2.gz SHFGSEDSIQKGKS-SNVBAGLBSA-N 2 2 184.283 0.807 50 0 ACAALP C[N@H+](C1CC[NH2+]CC1)[C@H]1CCCO1 34928832 343126007 /nfs/dbraw/zinc/12/60/07/343126007.db2.gz SHFGSEDSIQKGKS-SNVBAGLBSA-N 2 2 184.283 0.807 50 0 ACAALP C[N@@H+](C1CC[NH2+]CC1)[C@@H]1CCCO1 34928830 343126015 /nfs/dbraw/zinc/12/60/15/343126015.db2.gz SHFGSEDSIQKGKS-JTQLQIEISA-N 2 2 184.283 0.807 50 0 ACAALP C[N@H+](C1CC[NH2+]CC1)[C@@H]1CCCO1 34928830 343126018 /nfs/dbraw/zinc/12/60/18/343126018.db2.gz SHFGSEDSIQKGKS-JTQLQIEISA-N 2 2 184.283 0.807 50 0 ACAALP C[NH+](C)CCC[N@@H+](C)C1CC[NH2+]CC1 34928836 343126039 /nfs/dbraw/zinc/12/60/39/343126039.db2.gz CTQCSCBIGWYJBO-UHFFFAOYSA-N 3 2 199.342 0.622 50 0 ACAALP C[C@H]1COCC[N@@H+]1C1CC[NH2+]CC1 35776450 343138727 /nfs/dbraw/zinc/13/87/27/343138727.db2.gz OBFRYULEFZNBTJ-VIFPVBQESA-N 2 2 184.283 0.459 50 0 in-vitro ACAALP C[C@H]1COCC[N@H+]1C1CC[NH2+]CC1 35776450 343138728 /nfs/dbraw/zinc/13/87/28/343138728.db2.gz OBFRYULEFZNBTJ-VIFPVBQESA-N 2 2 184.283 0.459 50 0 in-vitro ACAALP C[NH2+]CC[N@H+](C)C1CC1 37081283 343158346 /nfs/dbraw/zinc/15/83/46/343158346.db2.gz FMDWGIIUYHHDJZ-UHFFFAOYSA-N 2 2 128.219 0.300 50 0 in-vitro ACAALP C[NH2+]CC[N@@H+](C)C1CC1 37081283 343158348 /nfs/dbraw/zinc/15/83/48/343158348.db2.gz FMDWGIIUYHHDJZ-UHFFFAOYSA-N 2 2 128.219 0.300 50 0 in-vitro ACAALP C[N@H+](CC[NH3+])C[C@H]1CCCO1 37267980 343164569 /nfs/dbraw/zinc/16/45/69/343164569.db2.gz WITWIBORFDYHHP-MRVPVSSYSA-N 2 2 158.245 0.056 50 0 in-vitro ACAALP C[N@@H+](CC[NH3+])C[C@H]1CCCO1 37267980 343164571 /nfs/dbraw/zinc/16/45/71/343164571.db2.gz WITWIBORFDYHHP-MRVPVSSYSA-N 2 2 158.245 0.056 50 0 in-vitro ACAALP C[N@H+](CC[NH3+])C[C@@H]1CCCO1 37267978 343164697 /nfs/dbraw/zinc/16/46/97/343164697.db2.gz WITWIBORFDYHHP-QMMMGPOBSA-N 2 2 158.245 0.056 50 0 in-vitro ACAALP C[N@@H+](CC[NH3+])C[C@@H]1CCCO1 37267978 343164700 /nfs/dbraw/zinc/16/47/00/343164700.db2.gz WITWIBORFDYHHP-QMMMGPOBSA-N 2 2 158.245 0.056 50 0 in-vitro ACAALP C[N@H+](CC[NH2+]C1CC1)C1CC1 37476734 343170321 /nfs/dbraw/zinc/17/03/21/343170321.db2.gz RBAPMQFNALMKSV-UHFFFAOYSA-N 2 2 154.257 0.833 50 0 in-vitro ACAALP C[N@@H+](CC[NH2+]C1CC1)C1CC1 37476734 343170323 /nfs/dbraw/zinc/17/03/23/343170323.db2.gz RBAPMQFNALMKSV-UHFFFAOYSA-N 2 2 154.257 0.833 50 0 in-vitro ACAALP Cc1cccc(NCC[NH3+])[nH+]1 37870886 343178907 /nfs/dbraw/zinc/17/89/07/343178907.db2.gz DIISTLIQPFNXIB-UHFFFAOYSA-N 2 2 151.213 0.761 50 0 in-vitro ACAALP C[NH+](C)Cc1nc(C(C)(C)[NH3+])no1 38342015 343187338 /nfs/dbraw/zinc/18/73/38/343187338.db2.gz YCPAUBVXIAQZMW-UHFFFAOYSA-N 2 2 184.243 0.325 50 0 in-vitro ACAALP Cc1cc(CC[NH3+])cc[nH+]1 39050130 343193830 /nfs/dbraw/zinc/19/38/30/343193830.db2.gz ITTRLSPJQVRVLV-UHFFFAOYSA-N 2 2 136.198 0.891 50 0 in-vitro ACAALP C[NH+](C)C[C@H]1CCC[NH2+]1 39141204 343204682 /nfs/dbraw/zinc/20/46/82/343204682.db2.gz SGIJBHQBXMMPRH-SSDOTTSWSA-N 2 2 128.219 0.300 50 0 in-vitro ACAALP C[NH+](C)C1(C[NH3+])CC1 39147338 343204741 /nfs/dbraw/zinc/20/47/41/343204741.db2.gz OCITTXIQCCPLRK-UHFFFAOYSA-N 2 2 114.192 0.039 50 0 in-vitro ACAALP Cc1[nH]c2c([nH+]1)CC[NH2+]C2 40448756 343218921 /nfs/dbraw/zinc/21/89/21/343218921.db2.gz CVDDYBUFDUAOJL-UHFFFAOYSA-N 2 2 137.186 0.364 50 0 in-vitro ACAALP Cc1cc(NC2CC[NH2+]CC2)nc[nH+]1 40727534 343222085 /nfs/dbraw/zinc/22/20/85/343222085.db2.gz XPDSIWFKRJJSHS-UHFFFAOYSA-N 2 2 192.266 0.949 50 0 ACAALP C[N@H+](CCO)C[C@H]1CCCC[NH2+]1 42783443 343249215 /nfs/dbraw/zinc/24/92/15/343249215.db2.gz UQUJVTULDKKSQK-SECBINFHSA-N 2 2 172.272 0.053 50 0 ACAALP C[N@@H+](CCO)C[C@H]1CCCC[NH2+]1 42783443 343249216 /nfs/dbraw/zinc/24/92/16/343249216.db2.gz UQUJVTULDKKSQK-SECBINFHSA-N 2 2 172.272 0.053 50 0 ACAALP C[N@H+](CCO)C[C@@H]1CCCC[NH2+]1 42783442 343249369 /nfs/dbraw/zinc/24/93/69/343249369.db2.gz UQUJVTULDKKSQK-VIFPVBQESA-N 2 2 172.272 0.053 50 0 ACAALP C[N@@H+](CCO)C[C@@H]1CCCC[NH2+]1 42783442 343249371 /nfs/dbraw/zinc/24/93/71/343249371.db2.gz UQUJVTULDKKSQK-VIFPVBQESA-N 2 2 172.272 0.053 50 0 ACAALP Cc1c[nH+]ccc1CC[NH3+] 44397054 343264788 /nfs/dbraw/zinc/26/47/88/343264788.db2.gz IXHBXKYOKXXAGF-UHFFFAOYSA-N 2 2 136.198 0.891 50 0 in-vitro ACAALP Cc1[nH+]cc(C[NH3+])n1C 45206338 343271565 /nfs/dbraw/zinc/27/15/65/343271565.db2.gz YGAHXOAPDMHPMD-UHFFFAOYSA-N 2 2 125.175 0.187 50 0 in-vitro ACAALP Cc1cc(N2CC[C@@H]([NH3+])C2)nc[nH+]1 45954429 343272771 /nfs/dbraw/zinc/27/27/71/343272771.db2.gz XMQPLDRLZRIYLU-MRVPVSSYSA-N 2 2 178.239 0.322 50 0 ACAALP Cc1cc(N2CC[C@H]([NH3+])C2)nc[nH+]1 45954426 343272911 /nfs/dbraw/zinc/27/29/11/343272911.db2.gz XMQPLDRLZRIYLU-QMMMGPOBSA-N 2 2 178.239 0.322 50 0 ACAALP C[C@H]1CCn2cc(CC[NH3+])[nH+]c2C1 49805595 343276871 /nfs/dbraw/zinc/27/68/71/343276871.db2.gz OBKLDPKQEUWZBV-QMMMGPOBSA-N 2 2 179.267 0.967 50 0 ACAALP C[NH2+]CC(C)(C)C[NH+]1CCOCC1 51208297 343289527 /nfs/dbraw/zinc/28/95/27/343289527.db2.gz GNNLMCQBKWFAAL-UHFFFAOYSA-N 2 2 186.299 0.564 50 0 in-vitro ACAALP Cc1cc(N[C@@H]2CC[NH2+]C2)nc[nH+]1 52093988 343299955 /nfs/dbraw/zinc/29/99/55/343299955.db2.gz IDWJCGJOLMZMSS-MRVPVSSYSA-N 2 2 178.239 0.559 50 0 ACAALP Cc1cc(N[C@H]2CC[NH2+]C2)nc[nH+]1 52093989 343299977 /nfs/dbraw/zinc/29/99/77/343299977.db2.gz IDWJCGJOLMZMSS-QMMMGPOBSA-N 2 2 178.239 0.559 50 0 ACAALP Cc1[nH+]c[nH]c1C[NH3+] 54793415 343329224 /nfs/dbraw/zinc/32/92/24/343329224.db2.gz XPOZILPQFAIBOC-UHFFFAOYSA-N 2 2 111.148 0.177 50 0 in-vitro ACAALP Cc1nc(NC2CC[NH2+]CC2)cc[nH+]1 54936751 343332142 /nfs/dbraw/zinc/33/21/42/343332142.db2.gz XLVDWXHWXVUDFN-UHFFFAOYSA-N 2 2 192.266 0.949 50 0 ACAALP C[NH2+]C(C)(C)C[NH+](C)C 61319509 343356051 /nfs/dbraw/zinc/35/60/51/343356051.db2.gz DWDKWWUNXACCSS-UHFFFAOYSA-N 2 2 130.235 0.546 50 0 ACAALP CC1(C)C[N@@H+]2CCC[C@@H]2C[NH2+]1 62566296 343375262 /nfs/dbraw/zinc/37/52/62/343375262.db2.gz WWFPGQRZMHDQJL-MRVPVSSYSA-N 2 2 154.257 0.833 50 0 ACAALP CC1(C)C[N@H+]2CCC[C@@H]2C[NH2+]1 62566296 343375265 /nfs/dbraw/zinc/37/52/65/343375265.db2.gz WWFPGQRZMHDQJL-MRVPVSSYSA-N 2 2 154.257 0.833 50 0 ACAALP CC1(C)C[N@@H+]2CCC[C@H]2C[NH2+]1 62566297 343375744 /nfs/dbraw/zinc/37/57/44/343375744.db2.gz WWFPGQRZMHDQJL-QMMMGPOBSA-N 2 2 154.257 0.833 50 0 ACAALP CC1(C)C[N@H+]2CCC[C@H]2C[NH2+]1 62566297 343375745 /nfs/dbraw/zinc/37/57/45/343375745.db2.gz WWFPGQRZMHDQJL-QMMMGPOBSA-N 2 2 154.257 0.833 50 0 ACAALP CCc1[nH]c(C[NH3+])c[nH+]1 62820771 343382797 /nfs/dbraw/zinc/38/27/97/343382797.db2.gz YDCBPRUBLDZYBI-UHFFFAOYSA-N 2 2 125.175 0.431 50 0 ACAALP CC(C)c1[nH]c(C[NH3+])c[nH+]1 62820772 343382834 /nfs/dbraw/zinc/38/28/34/343382834.db2.gz DLICJYJVGOAGEB-UHFFFAOYSA-N 2 2 139.202 0.992 50 0 ACAALP Cc1[nH+]ccn1CC[NH+]1CCOCC1 70162785 343476881 /nfs/dbraw/zinc/47/68/81/343476881.db2.gz RBRLSJWKVGCPDH-UHFFFAOYSA-N 2 2 195.266 0.524 50 0 ACAALP C[N@@H+]1C[C@@H]2CC[C@H]1C[NH2+]C2 72109534 343559460 /nfs/dbraw/zinc/55/94/60/343559460.db2.gz YMTUWYHKZORWRX-SFYZADRCSA-N 2 2 140.230 0.300 50 0 ACAALP C[N@H+]1C[C@@H]2CC[C@H]1C[NH2+]C2 72109534 343559462 /nfs/dbraw/zinc/55/94/62/343559462.db2.gz YMTUWYHKZORWRX-SFYZADRCSA-N 2 2 140.230 0.300 50 0 ACAALP CC[C@H]1C[N@@H+]2CCC[C@H]2C[NH2+]1 72233220 343567266 /nfs/dbraw/zinc/56/72/66/343567266.db2.gz VJSUDAXXXXTREH-IUCAKERBSA-N 2 2 154.257 0.833 50 0 in-vitro ACAALP CC[C@H]1C[N@H+]2CCC[C@H]2C[NH2+]1 72233220 343567268 /nfs/dbraw/zinc/56/72/68/343567268.db2.gz VJSUDAXXXXTREH-IUCAKERBSA-N 2 2 154.257 0.833 50 0 in-vitro ACAALP CC1=CC[N@H+](CC[NH3+])CC1 75423237 343576814 /nfs/dbraw/zinc/57/68/14/343576814.db2.gz OURDMWNUZXZQSJ-UHFFFAOYSA-N 2 2 140.230 0.597 50 0 in-vitro ACAALP CC1=CC[N@@H+](CC[NH3+])CC1 75423237 343576818 /nfs/dbraw/zinc/57/68/18/343576818.db2.gz OURDMWNUZXZQSJ-UHFFFAOYSA-N 2 2 140.230 0.597 50 0 in-vitro ACAALP Cc1[nH]c2c([nH+]1)C[C@@H]([NH3+])CC2 82407966 343602676 /nfs/dbraw/zinc/60/26/76/343602676.db2.gz JGCNHPQMPGHGHT-LURJTMIESA-N 2 2 151.213 0.534 50 0 in-vitro ACAALP Cc1[nH]c2c([nH+]1)C[C@H]([NH3+])CC2 82407965 343602294 /nfs/dbraw/zinc/60/22/94/343602294.db2.gz JGCNHPQMPGHGHT-ZCFIWIBFSA-N 2 2 151.213 0.534 50 0 in-vitro ACAALP Cc1[nH+]c2n(c1C[NH3+])CCCC2 82632785 343608346 /nfs/dbraw/zinc/60/83/46/343608346.db2.gz RLEUFJPXWWWIEV-UHFFFAOYSA-N 2 2 165.240 0.987 50 0 ACAALP Cc1[nH+]c2c(n1C)C[NH2+]CC2 82841167 343613565 /nfs/dbraw/zinc/61/35/65/343613565.db2.gz ZOSKVIRKDRGEHE-UHFFFAOYSA-N 2 2 151.213 0.374 50 0 in-vitro ACAALP CCCn1c[nH+]cc1C[NH3+] 85185935 343641398 /nfs/dbraw/zinc/64/13/98/343641398.db2.gz CPTIZMDUZMPFOG-UHFFFAOYSA-N 2 2 139.202 0.752 50 0 ACAALP C[NH+](C)Cc1cc(N)cc[nH+]1 86134419 343650087 /nfs/dbraw/zinc/65/00/87/343650087.db2.gz YNPUVQQTJNVFFL-UHFFFAOYSA-N 2 2 151.213 0.725 50 0 in-vitro ACAALP O[C@H]1CCC[N@@H+]([C@H]2CCC[NH2+]C2)C1 86410439 343651377 /nfs/dbraw/zinc/65/13/77/343651377.db2.gz VLHVFQLTMXOXJI-UWVGGRQHSA-N 2 2 184.283 0.195 50 0 ACAALP O[C@H]1CCC[N@H+]([C@H]2CCC[NH2+]C2)C1 86410439 343651378 /nfs/dbraw/zinc/65/13/78/343651378.db2.gz VLHVFQLTMXOXJI-UWVGGRQHSA-N 2 2 184.283 0.195 50 0 ACAALP Cc1ccc(NC(=O)C[NH3+])c(C)[nH+]1 87152324 343657790 /nfs/dbraw/zinc/65/77/90/343657790.db2.gz UOACTOOYKCPZFC-UHFFFAOYSA-N 2 2 179.223 0.596 50 0 ACAALP C[C@H]([NH3+])[C@H]([NH3+])[C@H](O)c1ccccc1 95832411 343688691 /nfs/dbraw/zinc/68/86/91/343688691.db2.gz DOMCJUZJXSQPNU-UJNFCWOMSA-N 2 2 180.251 0.395 50 0 ACAALP C[C@H]([NH3+])[C@@H]([NH3+])[C@H](O)c1ccccc1 95832413 343688801 /nfs/dbraw/zinc/68/88/01/343688801.db2.gz DOMCJUZJXSQPNU-FXBDTBDDSA-N 2 2 180.251 0.395 50 0 ACAALP C[C@H](O)C1CC[NH+](CC[NH3+])CC1 98095821 343705725 /nfs/dbraw/zinc/70/57/25/343705725.db2.gz HQRYTUXOOOAIMO-QMMMGPOBSA-N 2 2 172.272 0.038 50 0 ACAALP CC[C@@H]1C[N@@H+]2CCC[C@H]2C[NH2+]1 101527918 343724235 /nfs/dbraw/zinc/72/42/35/343724235.db2.gz VJSUDAXXXXTREH-BDAKNGLRSA-N 2 2 154.257 0.833 50 0 in-vitro ACAALP CC[C@@H]1C[N@H+]2CCC[C@H]2C[NH2+]1 101527918 343724237 /nfs/dbraw/zinc/72/42/37/343724237.db2.gz VJSUDAXXXXTREH-BDAKNGLRSA-N 2 2 154.257 0.833 50 0 in-vitro ACAALP CC1(C)[NH2+]CC[C@H]1[N@H+]1CC[C@H](O)C1 205361529 344371099 /nfs/dbraw/zinc/37/10/99/344371099.db2.gz BSGWXBLKTVSRLJ-DTWKUNHWSA-N 2 2 184.283 0.194 50 0 ACAALP CC1(C)[NH2+]CC[C@@H]1[N@@H+]1CCC[C@H](O)C1 205361226 344371040 /nfs/dbraw/zinc/37/10/40/344371040.db2.gz IWPLPUHCKYAKQK-UWVGGRQHSA-N 2 2 198.310 0.584 50 0 ACAALP CC1(C)[NH2+]CC[C@@H]1[N@H+]1CCC[C@H](O)C1 205361226 344371043 /nfs/dbraw/zinc/37/10/43/344371043.db2.gz IWPLPUHCKYAKQK-UWVGGRQHSA-N 2 2 198.310 0.584 50 0 ACAALP CC1(C)[NH2+]CC[C@H]1[N@@H+]1CC[C@H](O)C1 205361529 344371098 /nfs/dbraw/zinc/37/10/98/344371098.db2.gz BSGWXBLKTVSRLJ-DTWKUNHWSA-N 2 2 184.283 0.194 50 0 ACAALP CC1(C)[NH2+]CC[C@H]1[N@@H+]1CCC[C@H](O)C1 205361212 344371157 /nfs/dbraw/zinc/37/11/57/344371157.db2.gz IWPLPUHCKYAKQK-VHSXEESVSA-N 2 2 198.310 0.584 50 0 ACAALP CC1(C)[NH2+]CC[C@H]1[N@H+]1CCC[C@H](O)C1 205361212 344371158 /nfs/dbraw/zinc/37/11/58/344371158.db2.gz IWPLPUHCKYAKQK-VHSXEESVSA-N 2 2 198.310 0.584 50 0 ACAALP CC1(C)[NH2+]CC[C@@H]1[N@@H+]1CC[C@H](O)C1 205361541 344371420 /nfs/dbraw/zinc/37/14/20/344371420.db2.gz BSGWXBLKTVSRLJ-IUCAKERBSA-N 2 2 184.283 0.194 50 0 ACAALP CC1(C)[NH2+]CC[C@@H]1[N@H+]1CC[C@H](O)C1 205361541 344371423 /nfs/dbraw/zinc/37/14/23/344371423.db2.gz BSGWXBLKTVSRLJ-IUCAKERBSA-N 2 2 184.283 0.194 50 0 ACAALP C[N@H+](CCO)[C@H]1CC[NH2+]C1(C)C 205361713 344371486 /nfs/dbraw/zinc/37/14/86/344371486.db2.gz VEKXBZLLYLQTPO-QMMMGPOBSA-N 2 2 172.272 0.051 50 0 ACAALP C[N@@H+](CCO)[C@H]1CC[NH2+]C1(C)C 205361713 344371489 /nfs/dbraw/zinc/37/14/89/344371489.db2.gz VEKXBZLLYLQTPO-QMMMGPOBSA-N 2 2 172.272 0.051 50 0 ACAALP C[N@H+](CCO)[C@@H]1CC[NH2+]C1(C)C 205361697 344371564 /nfs/dbraw/zinc/37/15/64/344371564.db2.gz VEKXBZLLYLQTPO-MRVPVSSYSA-N 2 2 172.272 0.051 50 0 ACAALP C[N@@H+](CCO)[C@@H]1CC[NH2+]C1(C)C 205361697 344371566 /nfs/dbraw/zinc/37/15/66/344371566.db2.gz VEKXBZLLYLQTPO-MRVPVSSYSA-N 2 2 172.272 0.051 50 0 ACAALP [NH3+]Cc1c[nH+]cn1CCF 211780627 344378619 /nfs/dbraw/zinc/37/86/19/344378619.db2.gz HRZQXZYQFPBCMQ-UHFFFAOYSA-N 2 2 143.165 0.311 50 0 ACAALP CCO[C@@H]1C[N@H+](CC)C[C@H]1[NH3+] 214238350 344382401 /nfs/dbraw/zinc/38/24/01/344382401.db2.gz NXWPZLVVLITYTP-HTQZYQBOSA-N 2 2 158.245 0.054 50 0 ACAALP CCO[C@@H]1C[N@@H+](CC)C[C@H]1[NH3+] 214238350 344382404 /nfs/dbraw/zinc/38/24/04/344382404.db2.gz NXWPZLVVLITYTP-HTQZYQBOSA-N 2 2 158.245 0.054 50 0 ACAALP C[NH+](C)[C@H](C[NH3+])Cc1ccc(O)cc1 219840756 344428492 /nfs/dbraw/zinc/42/84/92/344428492.db2.gz BZQUFQJEVJFGHS-JTQLQIEISA-N 2 2 194.278 0.824 50 0 ACAALP CC1(C)[NH2+]CC[C@@H]1[N@@H+]1CC[C@@H](O)C1 226620635 344508409 /nfs/dbraw/zinc/50/84/09/344508409.db2.gz BSGWXBLKTVSRLJ-BDAKNGLRSA-N 2 2 184.283 0.194 50 0 ACAALP CC1(C)[NH2+]CC[C@@H]1[N@H+]1CC[C@@H](O)C1 226620635 344508410 /nfs/dbraw/zinc/50/84/10/344508410.db2.gz BSGWXBLKTVSRLJ-BDAKNGLRSA-N 2 2 184.283 0.194 50 0 ACAALP CC1(C)[NH2+]CC[C@@H]1[N@@H+]1CCC[C@@H](O)C1 226620578 344508442 /nfs/dbraw/zinc/50/84/42/344508442.db2.gz IWPLPUHCKYAKQK-ZJUUUORDSA-N 2 2 198.310 0.584 50 0 ACAALP CC1(C)[NH2+]CC[C@@H]1[N@H+]1CCC[C@@H](O)C1 226620578 344508444 /nfs/dbraw/zinc/50/84/44/344508444.db2.gz IWPLPUHCKYAKQK-ZJUUUORDSA-N 2 2 198.310 0.584 50 0 ACAALP CC1(C)[NH2+]CC[C@H]1[N@@H+]1CCC[C@@H](O)C1 226620584 344508470 /nfs/dbraw/zinc/50/84/70/344508470.db2.gz IWPLPUHCKYAKQK-NXEZZACHSA-N 2 2 198.310 0.584 50 0 ACAALP CC1(C)[NH2+]CC[C@H]1[N@H+]1CCC[C@@H](O)C1 226620584 344508472 /nfs/dbraw/zinc/50/84/72/344508472.db2.gz IWPLPUHCKYAKQK-NXEZZACHSA-N 2 2 198.310 0.584 50 0 ACAALP CC1(C)[NH2+]CC[C@H]1[N@@H+]1CC[C@@H](O)C1 226620641 344508740 /nfs/dbraw/zinc/50/87/40/344508740.db2.gz BSGWXBLKTVSRLJ-RKDXNWHRSA-N 2 2 184.283 0.194 50 0 ACAALP CC1(C)[NH2+]CC[C@H]1[N@H+]1CC[C@@H](O)C1 226620641 344508741 /nfs/dbraw/zinc/50/87/41/344508741.db2.gz BSGWXBLKTVSRLJ-RKDXNWHRSA-N 2 2 184.283 0.194 50 0 ACAALP C[NH+](C)Cc1cc2n(n1)CC[NH2+]C2 238334573 344801372 /nfs/dbraw/zinc/80/13/72/344801372.db2.gz IJYFZUGDXFEULF-UHFFFAOYSA-N 2 2 180.255 0.048 50 0 ACAALP C[C@H]([C@H]1CC[NH2+]C1)[NH+]1CCOCC1 238425834 344806129 /nfs/dbraw/zinc/80/61/29/344806129.db2.gz FFHKMKDBJOIJCX-ZJUUUORDSA-N 2 2 184.283 0.317 50 0 ACAALP C[C@@H]([C@@H]1CC[NH2+]C1)[NH+]1CCOCC1 238431164 344806332 /nfs/dbraw/zinc/80/63/32/344806332.db2.gz FFHKMKDBJOIJCX-VHSXEESVSA-N 2 2 184.283 0.317 50 0 ACAALP C[C@@H]([C@H]1CC[NH2+]C1)[NH+]1CCOCC1 238436610 344806702 /nfs/dbraw/zinc/80/67/02/344806702.db2.gz FFHKMKDBJOIJCX-UWVGGRQHSA-N 2 2 184.283 0.317 50 0 ACAALP C[C@H]([NH3+])[C@@H]([NH3+])[C@@H](O)c1ccccc1 238803164 344822811 /nfs/dbraw/zinc/82/28/11/344822811.db2.gz DOMCJUZJXSQPNU-SFGNSQDASA-N 2 2 180.251 0.395 50 0 ACAALP C[C@H]([NH3+])[C@H]([NH3+])[C@@H](O)c1ccccc1 238804016 344822864 /nfs/dbraw/zinc/82/28/64/344822864.db2.gz DOMCJUZJXSQPNU-HGNGGELXSA-N 2 2 180.251 0.395 50 0 ACAALP O[C@@H]1CCC[N@@H+]([C@H]2CCC[NH2+]C2)C1 252619520 344905216 /nfs/dbraw/zinc/90/52/16/344905216.db2.gz VLHVFQLTMXOXJI-VHSXEESVSA-N 2 2 184.283 0.195 50 0 ACAALP O[C@@H]1CCC[N@H+]([C@H]2CCC[NH2+]C2)C1 252619520 344905219 /nfs/dbraw/zinc/90/52/19/344905219.db2.gz VLHVFQLTMXOXJI-VHSXEESVSA-N 2 2 184.283 0.195 50 0 ACAALP C1C[NH+]([C@@H]2CC[C@H]3C[NH2+]C[C@@H]32)CCO1 306463605 345323361 /nfs/dbraw/zinc/32/33/61/345323361.db2.gz IHEHSFWQPZXNBB-GARJFASQSA-N 2 2 196.294 0.317 50 0 ACAALP C1C[NH+]([C@@H]2CC[C@@H]3C[NH2+]C[C@H]32)CCO1 306463608 345323541 /nfs/dbraw/zinc/32/35/41/345323541.db2.gz IHEHSFWQPZXNBB-GMTAPVOTSA-N 2 2 196.294 0.317 50 0 ACAALP C1C[NH+]([C@@H]2CC[C@@H]3C[NH2+]C[C@@H]32)CCO1 306463610 345323544 /nfs/dbraw/zinc/32/35/44/345323544.db2.gz IHEHSFWQPZXNBB-OUAUKWLOSA-N 2 2 196.294 0.317 50 0 ACAALP C1C[NH+]([C@@H]2CC[C@H]3C[NH2+]C[C@H]32)CCO1 306463609 345323654 /nfs/dbraw/zinc/32/36/54/345323654.db2.gz IHEHSFWQPZXNBB-HBNTYKKESA-N 2 2 196.294 0.317 50 0 ACAALP C[NH+](C)Cc1nc(C[NH3+])co1 307161887 345854235 /nfs/dbraw/zinc/85/42/35/345854235.db2.gz XLYZRTVNKRYLPM-UHFFFAOYSA-N 2 2 155.201 0.195 50 0 ACAALP CC1(C)[C@@H]([NH+]2CCOCC2)C[C@H]1[NH3+] 307415659 346029466 /nfs/dbraw/zinc/02/94/66/346029466.db2.gz UWEIDMNSHCXKEY-BDAKNGLRSA-N 2 2 184.283 0.444 50 0 ACAALP CC1(C)[C@@H]([NH3+])C[C@H]1[NH+]1CCOCC1 307415660 346029592 /nfs/dbraw/zinc/02/95/92/346029592.db2.gz UWEIDMNSHCXKEY-DTWKUNHWSA-N 2 2 184.283 0.444 50 0 ACAALP CC1(C)[C@@H]([NH3+])C[C@@H]1[NH+]1CCOCC1 307415662 346029729 /nfs/dbraw/zinc/02/97/29/346029729.db2.gz UWEIDMNSHCXKEY-IUCAKERBSA-N 2 2 184.283 0.444 50 0 ACAALP c1[nH]cc(CC2CC[NH2+]CC2)[nH+]1 5777 351268613 /nfs/dbraw/zinc/26/86/13/351268613.db2.gz MCNGUYXRBCIGOV-UHFFFAOYSA-N 2 2 165.240 0.952 50 0 in-vitro ACAALP c1[nH]c(CC2CC[NH2+]CC2)c[nH+]1 5777 351268615 /nfs/dbraw/zinc/26/86/15/351268615.db2.gz MCNGUYXRBCIGOV-UHFFFAOYSA-N 2 2 165.240 0.952 50 0 in-vitro ACAALP C[NH+]1CC2(C)C[NH+](C)CC(C)(C1)C2O 209546 351273620 /nfs/dbraw/zinc/27/36/20/351273620.db2.gz LWCZGAZGRBEYRS-UHFFFAOYSA-N 2 2 198.310 0.251 50 0 biogenic ACAALP C[C@@H]1C[NH+](C2CC[NH2+]CC2)C[C@@H](C)O1 299478 351275377 /nfs/dbraw/zinc/27/53/77/351275377.db2.gz MYYJFAYHVMWIDI-NXEZZACHSA-N 2 2 198.310 0.848 50 0 in-vitro ACAALP c1[nH]c(C2CC[NH2+]CC2)c[nH+]1 2577862 351312925 /nfs/dbraw/zinc/31/29/25/351312925.db2.gz NNDJCSXUAYKMAA-UHFFFAOYSA-N 2 2 151.213 0.877 50 0 ACAALP c1[nH]cc(C2CC[NH2+]CC2)[nH+]1 2577862 351312929 /nfs/dbraw/zinc/31/29/29/351312929.db2.gz NNDJCSXUAYKMAA-UHFFFAOYSA-N 2 2 151.213 0.877 50 0 ACAALP c1[nH]cc([C@H]2CC[NH2+]C2)[nH+]1 3793868 351320723 /nfs/dbraw/zinc/32/07/23/351320723.db2.gz YQRQZXURFZZPAX-LURJTMIESA-N 2 2 137.186 0.487 50 0 in-vitro ACAALP Cc1[nH]cc(CC[NH3+])[nH+]1 5116020 351339025 /nfs/dbraw/zinc/33/90/25/351339025.db2.gz XDKYTXBAVJELDQ-UHFFFAOYSA-N 2 2 125.175 0.219 50 0 in-vitro ACAALP c1[nH]c(C[C@@H]2CCC[NH2+]C2)c[nH+]1 4626947 351330809 /nfs/dbraw/zinc/33/08/09/351330809.db2.gz KPAJJCMZSUJZLQ-QMMMGPOBSA-N 2 2 165.240 0.952 50 0 ACAALP c1[nH]cc(C[C@@H]2CCC[NH2+]C2)[nH+]1 4626947 351330811 /nfs/dbraw/zinc/33/08/11/351330811.db2.gz KPAJJCMZSUJZLQ-QMMMGPOBSA-N 2 2 165.240 0.952 50 0 ACAALP c1[nH]cc([C@@H]2CC[NH2+]C2)[nH+]1 4626815 351331488 /nfs/dbraw/zinc/33/14/88/351331488.db2.gz YQRQZXURFZZPAX-ZCFIWIBFSA-N 2 2 137.186 0.487 50 0 in-vitro ACAALP c1cn(Cn2cc[nH+]c2)c[nH+]1 5117644 351338477 /nfs/dbraw/zinc/33/84/77/351338477.db2.gz UYHHYFDKCLECEJ-UHFFFAOYSA-N 2 2 148.169 0.585 50 0 ACAALP Cc1[nH]c(CC[NH3+])c[nH+]1 5116020 351339020 /nfs/dbraw/zinc/33/90/20/351339020.db2.gz XDKYTXBAVJELDQ-UHFFFAOYSA-N 2 2 125.175 0.219 50 0 in-vitro ACAALP c1nc2c([nH]1)C1(CC[NH2+]CC1)[NH2+]CC2 8733331 351358519 /nfs/dbraw/zinc/35/85/19/351358519.db2.gz NTAYHZGUFNPVLG-UHFFFAOYSA-N 2 2 192.266 0.134 50 0 biogenic,in-vitro ACAALP c1cn(C[C@@H]2CCC[NH2+]C2)c[nH+]1 13483620 351369250 /nfs/dbraw/zinc/36/92/50/351369250.db2.gz KFQCTIRXHQSXEZ-SECBINFHSA-N 2 2 165.240 0.883 50 0 in-vitro ACAALP c1cn(C[C@H]2CCC[NH2+]2)c[nH+]1 19090131 351386474 /nfs/dbraw/zinc/38/64/74/351386474.db2.gz VLNMFRPPGPXJHP-MRVPVSSYSA-N 2 2 151.213 0.635 50 0 in-vitro ACAALP c1cn(CC2CC[NH2+]CC2)c[nH+]1 19089509 351386526 /nfs/dbraw/zinc/38/65/26/351386526.db2.gz ZPCQDEWEJQHOJX-UHFFFAOYSA-N 2 2 165.240 0.883 50 0 in-vitro ACAALP c1cn(C[C@@H]2CCC[NH2+]2)c[nH+]1 19090134 351386539 /nfs/dbraw/zinc/38/65/39/351386539.db2.gz VLNMFRPPGPXJHP-QMMMGPOBSA-N 2 2 151.213 0.635 50 0 ACAALP C[C@@H]1C[N@@H+](C2CC[NH2+]CC2)CCO1 19484633 351391111 /nfs/dbraw/zinc/39/11/11/351391111.db2.gz URIKZZBNEUKVAN-SECBINFHSA-N 2 2 184.283 0.459 50 0 in-vitro ACAALP C[C@@H]1C[N@H+](C2CC[NH2+]CC2)CCO1 19484633 351391117 /nfs/dbraw/zinc/39/11/17/351391117.db2.gz URIKZZBNEUKVAN-SECBINFHSA-N 2 2 184.283 0.459 50 0 in-vitro ACAALP c1cn(C2CC[NH2+]CC2)c[nH+]1 21298052 351407978 /nfs/dbraw/zinc/40/79/78/351407978.db2.gz WVBVSEUWCRPAPY-UHFFFAOYSA-N 2 2 151.213 0.808 50 0 in-vitro ACAALP C[C@@H]1C[NH+](C(C)(C)C[NH3+])C[C@@H](C)O1 22921433 351414369 /nfs/dbraw/zinc/41/43/69/351414369.db2.gz OTOBTLZVXNJQAW-RKDXNWHRSA-N 2 2 186.299 0.833 50 0 in-vitro ACAALP CC(C)C[NH2+]CC[NH+](C)C 22931315 351414409 /nfs/dbraw/zinc/41/44/09/351414409.db2.gz GOZSCJXMGZBZIF-UHFFFAOYSA-N 2 2 144.262 0.794 50 0 in-vitro ACAALP CC(C)C[N@@H+]1CCC[NH2+]CC1 23070499 351414740 /nfs/dbraw/zinc/41/47/40/351414740.db2.gz JYVUQGFHFSVKFX-UHFFFAOYSA-N 2 2 156.273 0.938 50 0 ACAALP CC(C)C[N@H+]1CCC[NH2+]CC1 23070499 351414741 /nfs/dbraw/zinc/41/47/41/351414741.db2.gz JYVUQGFHFSVKFX-UHFFFAOYSA-N 2 2 156.273 0.938 50 0 ACAALP c1cn2c([nH+]1)CC[NH2+]CC2 24532965 351417520 /nfs/dbraw/zinc/41/75/20/351417520.db2.gz SURHWLZWEACCGO-UHFFFAOYSA-N 2 2 137.186 0.029 50 0 ACAALP c1[nH+]cn2c1CC[NH2+]CC2 24532926 351417469 /nfs/dbraw/zinc/41/74/69/351417469.db2.gz HZQOQEVJEPNUOG-UHFFFAOYSA-N 2 2 137.186 0.029 50 0 ACAALP c1[nH]c(C[C@H]2CCC[NH2+]C2)c[nH+]1 27622197 351420456 /nfs/dbraw/zinc/42/04/56/351420456.db2.gz KPAJJCMZSUJZLQ-MRVPVSSYSA-N 2 2 165.240 0.952 50 0 ACAALP c1[nH]cc(C[C@H]2CCC[NH2+]C2)[nH+]1 27622197 351420459 /nfs/dbraw/zinc/42/04/59/351420459.db2.gz KPAJJCMZSUJZLQ-MRVPVSSYSA-N 2 2 165.240 0.952 50 0 ACAALP CCO[C@H]1C[N@H+](CC)C[C@@H]1[NH3+] 33414650 351430198 /nfs/dbraw/zinc/43/01/98/351430198.db2.gz NXWPZLVVLITYTP-YUMQZZPRSA-N 2 2 158.245 0.054 50 0 in-vitro ACAALP CCO[C@H]1C[N@@H+](CC)C[C@@H]1[NH3+] 33414650 351430203 /nfs/dbraw/zinc/43/02/03/351430203.db2.gz NXWPZLVVLITYTP-YUMQZZPRSA-N 2 2 158.245 0.054 50 0 in-vitro ACAALP c1cc(O[C@@H]2CC[NH2+]C2)cc[nH+]1 35090171 351447685 /nfs/dbraw/zinc/44/76/85/351447685.db2.gz GCOMELDNUZKQDJ-SECBINFHSA-N 2 2 164.208 0.822 50 0 in-vitro ACAALP C[C@@H]1COCC[N@@H+]1C1CC[NH2+]CC1 35776447 351454652 /nfs/dbraw/zinc/45/46/52/351454652.db2.gz OBFRYULEFZNBTJ-SECBINFHSA-N 2 2 184.283 0.459 50 0 in-vitro ACAALP C[C@@H]1COCC[N@H+]1C1CC[NH2+]CC1 35776447 351454657 /nfs/dbraw/zinc/45/46/57/351454657.db2.gz OBFRYULEFZNBTJ-SECBINFHSA-N 2 2 184.283 0.459 50 0 in-vitro ACAALP c1ccc(C[NH2+]C2CC[NH2+]CC2)nc1 38040592 351478432 /nfs/dbraw/zinc/47/84/32/351478432.db2.gz LKNNIVDYQDCXRC-UHFFFAOYSA-N 2 2 191.278 0.923 50 0 ACAALP c1cn(C2C[NH2+]C2)c[nH+]1 39073661 351487793 /nfs/dbraw/zinc/48/77/93/351487793.db2.gz VEMKUJOKEUNKTH-UHFFFAOYSA-N 2 2 123.159 0.027 50 0 in-vitro ACAALP c1[nH]cc([C@H]2CCC[NH2+]C2)[nH+]1 39090851 351491548 /nfs/dbraw/zinc/49/15/48/351491548.db2.gz YBQFIIPZMWDZJU-ZETCQYMHSA-N 2 2 151.213 0.877 50 0 in-vitro ACAALP c1[nH]cc([C@@H]2CCC[NH2+]C2)[nH+]1 39090850 351491744 /nfs/dbraw/zinc/49/17/44/351491744.db2.gz YBQFIIPZMWDZJU-SSDOTTSWSA-N 2 2 151.213 0.877 50 0 in-vitro ACAALP c1cn([C@@H]2CCC[NH2+]C2)c[nH+]1 42290498 351520890 /nfs/dbraw/zinc/52/08/90/351520890.db2.gz UYOZDXASYOYYCF-MRVPVSSYSA-N 2 2 151.213 0.808 50 0 in-vitro ACAALP c1cn([C@H]2CCC[NH2+]C2)c[nH+]1 42290501 351521345 /nfs/dbraw/zinc/52/13/45/351521345.db2.gz UYOZDXASYOYYCF-QMMMGPOBSA-N 2 2 151.213 0.808 50 0 in-vitro ACAALP OC1CC[NH+]([C@@H]2CCC[NH2+]C2)CC1 42783281 351524783 /nfs/dbraw/zinc/52/47/83/351524783.db2.gz FDUZEWRIOMPOJK-SECBINFHSA-N 2 2 184.283 0.195 50 0 ACAALP O[C@H]1CC[N@H+](C[C@@H]2CCCC[NH2+]2)C1 42783444 351524941 /nfs/dbraw/zinc/52/49/41/351524941.db2.gz AHKKARMWNUMUMD-UWVGGRQHSA-N 2 2 184.283 0.195 50 0 in-vitro ACAALP O[C@H]1CC[N@@H+](C[C@@H]2CCCC[NH2+]2)C1 42783444 351524945 /nfs/dbraw/zinc/52/49/45/351524945.db2.gz AHKKARMWNUMUMD-UWVGGRQHSA-N 2 2 184.283 0.195 50 0 in-vitro ACAALP OC1CC[NH+](C[C@H]2CCC[NH2+]2)CC1 42783464 351524975 /nfs/dbraw/zinc/52/49/75/351524975.db2.gz OOLFLQHKVSXNFW-SECBINFHSA-N 2 2 184.283 0.195 50 0 ACAALP OC1CC[NH+](C[C@@H]2CCC[NH2+]2)CC1 42783465 351525235 /nfs/dbraw/zinc/52/52/35/351525235.db2.gz OOLFLQHKVSXNFW-VIFPVBQESA-N 2 2 184.283 0.195 50 0 ACAALP OC1CC[NH+](C[C@@H]2CCCC[NH2+]2)CC1 42783450 351525283 /nfs/dbraw/zinc/52/52/83/351525283.db2.gz HREJSORXIAECIH-JTQLQIEISA-N 2 2 198.310 0.585 50 0 ACAALP OC1CC[NH+](C[C@H]2CCCC[NH2+]2)CC1 42783451 351525435 /nfs/dbraw/zinc/52/54/35/351525435.db2.gz HREJSORXIAECIH-SNVBAGLBSA-N 2 2 198.310 0.585 50 0 ACAALP OC1CC[NH+]([C@H]2CCC[NH2+]C2)CC1 42783280 351525454 /nfs/dbraw/zinc/52/54/54/351525454.db2.gz FDUZEWRIOMPOJK-VIFPVBQESA-N 2 2 184.283 0.195 50 0 ACAALP O[C@H]1CC[N@H+](C[C@H]2CCCC[NH2+]2)C1 42783445 351525468 /nfs/dbraw/zinc/52/54/68/351525468.db2.gz AHKKARMWNUMUMD-ZJUUUORDSA-N 2 2 184.283 0.195 50 0 in-vitro ACAALP O[C@H]1CC[N@@H+](C[C@H]2CCCC[NH2+]2)C1 42783445 351525471 /nfs/dbraw/zinc/52/54/71/351525471.db2.gz AHKKARMWNUMUMD-ZJUUUORDSA-N 2 2 184.283 0.195 50 0 in-vitro ACAALP c1cc(C[NH2+][C@H]2CCC[NH2+]C2)ccn1 43324830 351527626 /nfs/dbraw/zinc/52/76/26/351527626.db2.gz WFOFRJNIHPTIMI-NSHDSACASA-N 2 2 191.278 0.923 50 0 ACAALP c1cc(C[NH2+][C@@H]2CCC[NH2+]C2)ccn1 43324828 351527891 /nfs/dbraw/zinc/52/78/91/351527891.db2.gz WFOFRJNIHPTIMI-LLVKDONJSA-N 2 2 191.278 0.923 50 0 ACAALP C[C@@H]1CCn2cc(CC[NH3+])[nH+]c2C1 49805594 351549847 /nfs/dbraw/zinc/54/98/47/351549847.db2.gz OBKLDPKQEUWZBV-MRVPVSSYSA-N 2 2 179.267 0.967 50 0 ACAALP c1cc(O[C@H]2CC[NH2+]C2)cc[nH+]1 51867970 351560502 /nfs/dbraw/zinc/56/05/02/351560502.db2.gz GCOMELDNUZKQDJ-VIFPVBQESA-N 2 2 164.208 0.822 50 0 in-vitro ACAALP C[C@@H]1C[NH2+]CCN1Cc1[nH+]ccn1C 54373917 351572657 /nfs/dbraw/zinc/57/26/57/351572657.db2.gz KFGDWJPWEMDVKB-SECBINFHSA-N 2 2 194.282 0.214 50 0 in-vitro ACAALP c1cc(OC2C[NH2+]C2)cc[nH+]1 57218567 351577559 /nfs/dbraw/zinc/57/75/59/351577559.db2.gz RLQYIYTUKIVZKO-UHFFFAOYSA-N 2 2 150.181 0.432 50 0 in-vitro ACAALP CC(C)([NH3+])Cn1cc[nH+]c1 79597266 351629485 /nfs/dbraw/zinc/62/94/85/351629485.db2.gz ZOSADMMSAYQWSZ-UHFFFAOYSA-N 2 2 139.202 0.620 50 0 ACAALP CC(C)([NH3+])CC[NH+]1CCOCC1 82399907 351637276 /nfs/dbraw/zinc/63/72/76/351637276.db2.gz YSFSMVQZMUTCSV-UHFFFAOYSA-N 2 2 172.272 0.446 50 0 ACAALP c1c[nH+]c([C@H]2CC[NH2+]C2)[nH]1 82837019 351642377 /nfs/dbraw/zinc/64/23/77/351642377.db2.gz MFPWCWPABOEDFM-LURJTMIESA-N 2 2 137.186 0.487 50 0 ACAALP O[C@H]1CCC[N@@H+]([C@@H]2CCC[NH2+]C2)C1 86410443 351654851 /nfs/dbraw/zinc/65/48/51/351654851.db2.gz VLHVFQLTMXOXJI-ZJUUUORDSA-N 2 2 184.283 0.195 50 0 ACAALP O[C@H]1CCC[N@H+]([C@@H]2CCC[NH2+]C2)C1 86410443 351654855 /nfs/dbraw/zinc/65/48/55/351654855.db2.gz VLHVFQLTMXOXJI-ZJUUUORDSA-N 2 2 184.283 0.195 50 0 ACAALP c1[nH]c2c([nH+]1)CC[NH2+]CC2 95635494 351671082 /nfs/dbraw/zinc/67/10/82/351671082.db2.gz YGGJYQPWXRLNBA-UHFFFAOYSA-N 2 2 137.186 0.098 50 0 ACAALP O[C@H](c1[nH]cc[nH+]1)C1CC[NH2+]CC1 96034507 351679242 /nfs/dbraw/zinc/67/92/42/351679242.db2.gz SGVSDXUFVJGQOJ-QMMMGPOBSA-N 2 2 181.239 0.443 50 0 in-vitro ACAALP O[C@@H](c1[nH]cc[nH+]1)C1CC[NH2+]CC1 96034506 351679735 /nfs/dbraw/zinc/67/97/35/351679735.db2.gz SGVSDXUFVJGQOJ-MRVPVSSYSA-N 2 2 181.239 0.443 50 0 in-vitro ACAALP O[C@@H]1CC[N@H+](C[C@@H]2CCCC[NH2+]2)C1 101226905 351704953 /nfs/dbraw/zinc/70/49/53/351704953.db2.gz AHKKARMWNUMUMD-VHSXEESVSA-N 2 2 184.283 0.195 50 0 in-vitro ACAALP O[C@@H]1CC[N@@H+](C[C@@H]2CCCC[NH2+]2)C1 101226905 351704957 /nfs/dbraw/zinc/70/49/57/351704957.db2.gz AHKKARMWNUMUMD-VHSXEESVSA-N 2 2 184.283 0.195 50 0 in-vitro ACAALP CCO[C@@H]1C[N@H+](CC)C[C@@H]1[NH3+] 204312458 351783697 /nfs/dbraw/zinc/78/36/97/351783697.db2.gz NXWPZLVVLITYTP-JGVFFNPUSA-N 2 2 158.245 0.054 50 0 ACAALP CCO[C@@H]1C[N@@H+](CC)C[C@@H]1[NH3+] 204312458 351783701 /nfs/dbraw/zinc/78/37/01/351783701.db2.gz NXWPZLVVLITYTP-JGVFFNPUSA-N 2 2 158.245 0.054 50 0 ACAALP O[C@@H]1CC[N@H+](C[C@H]2CCCC[NH2+]2)C1 247720654 351829949 /nfs/dbraw/zinc/82/99/49/351829949.db2.gz AHKKARMWNUMUMD-NXEZZACHSA-N 2 2 184.283 0.195 50 0 in-vitro ACAALP O[C@@H]1CC[N@@H+](C[C@H]2CCCC[NH2+]2)C1 247720654 351829952 /nfs/dbraw/zinc/82/99/52/351829952.db2.gz AHKKARMWNUMUMD-NXEZZACHSA-N 2 2 184.283 0.195 50 0 in-vitro ACAALP CCC1([NH+]2CCOCC2)CC[NH2+]CC1 536948675 352188919 /nfs/dbraw/zinc/18/89/19/352188919.db2.gz CLBWRNQMYIDDSU-UHFFFAOYSA-N 2 2 198.310 0.851 50 0 ACAALP [NH3+]C1CC(Cn2cc[nH+]c2)C1 575505115 352429702 /nfs/dbraw/zinc/42/97/02/352429702.db2.gz JRMWEBHEMFJASH-UHFFFAOYSA-N 2 2 151.213 0.620 50 0 ACAALP c1cn([C@H]2CC[NH2+]C2)c[nH+]1 91241682 371653573 /nfs/dbraw/zinc/65/35/73/371653573.db2.gz WHQNOBWFVDSYOK-ZETCQYMHSA-N 2 2 137.186 0.418 50 0 ACAALP c1cn([C@@H]2CC[NH2+]C2)c[nH+]1 91241681 371654027 /nfs/dbraw/zinc/65/40/27/371654027.db2.gz WHQNOBWFVDSYOK-SSDOTTSWSA-N 2 2 137.186 0.418 50 0 ACAALP O[C@@H]1CCC[N@@H+]([C@@H]2CCC[NH2+]C2)C1 223125440 371717870 /nfs/dbraw/zinc/71/78/70/371717870.db2.gz VLHVFQLTMXOXJI-NXEZZACHSA-N 2 2 184.283 0.195 50 0 ACAALP O[C@@H]1CCC[N@H+]([C@@H]2CCC[NH2+]C2)C1 223125440 371717876 /nfs/dbraw/zinc/71/78/76/371717876.db2.gz VLHVFQLTMXOXJI-NXEZZACHSA-N 2 2 184.283 0.195 50 0 ACAALP CCO[C@H]1C[N@H+](CC)C[C@H]1[NH3+] 244741846 371732879 /nfs/dbraw/zinc/73/28/79/371732879.db2.gz NXWPZLVVLITYTP-SFYZADRCSA-N 2 2 158.245 0.054 50 0 ACAALP CCO[C@H]1C[N@@H+](CC)C[C@H]1[NH3+] 244741846 371732881 /nfs/dbraw/zinc/73/28/81/371732881.db2.gz NXWPZLVVLITYTP-SFYZADRCSA-N 2 2 158.245 0.054 50 0 ACAALP C[C@H]([C@@H]1CC[NH2+]C1)[NH+]1CCOCC1 238481364 375428580 /nfs/dbraw/zinc/42/85/80/375428580.db2.gz FFHKMKDBJOIJCX-NXEZZACHSA-N 2 2 184.283 0.317 50 0 ACAALP Cn1c[nH+]cc1C1=CC[NH2+]CC1 521400099 375541471 /nfs/dbraw/zinc/54/14/71/375541471.db2.gz AQFOTFWJCKOKIF-UHFFFAOYSA-N 2 2 163.224 0.797 50 0 ACAALP CCC12C[NH2+]CC(C)(C[NH2+]C1)C2=O 9134076 519848269 /nfs/dbraw/zinc/84/82/69/519848269.db2.gz AEMWWKOGIPYPAJ-UHFFFAOYSA-N 2 2 182.267 0.165 50 0 ACAALP COc1cc(N2CC[NH2+]CC2)cc[nH+]1 95761438 522635042 /nfs/dbraw/zinc/63/50/42/522635042.db2.gz HHRXXQJHVVVCMB-UHFFFAOYSA-N 2 2 193.250 0.500 50 0 ACAALP [NH3+][C@H](c1ccccc1)C1(O)C[NH2+]C1 958528658 630063709 /nfs/dbraw/zinc/06/37/09/630063709.db2.gz YMIUBYFHYRGUDK-SECBINFHSA-N 2 2 178.235 0.021 50 0 ACAALP [NH3+][C@@H](c1ccccc1)C1(O)C[NH2+]C1 958528659 630065323 /nfs/dbraw/zinc/06/53/23/630065323.db2.gz YMIUBYFHYRGUDK-VIFPVBQESA-N 2 2 178.235 0.021 50 0 ACAALP C[NH+](C)[C@@H](O)c1ccc(C[NH3+])cn1 263639217 630836940 /nfs/dbraw/zinc/83/69/40/630836940.db2.gz BQFSATUDZMOFEU-VIFPVBQESA-N 2 2 181.239 0.093 50 0 in-vitro ACAALP C[NH+](C)[C@H](O)c1ccc(C[NH3+])cn1 263639216 630837697 /nfs/dbraw/zinc/83/76/97/630837697.db2.gz BQFSATUDZMOFEU-SECBINFHSA-N 2 2 181.239 0.093 50 0 in-vitro ACAALP [NH3+][C@H](c1ccsc1)C1(O)C[NH2+]C1 958527898 631163345 /nfs/dbraw/zinc/16/33/45/631163345.db2.gz IJBKEDLANRPBET-SSDOTTSWSA-N 2 2 184.264 0.082 50 0 ACAALP [NH3+][C@H](c1ccc(F)cc1)C1(O)C[NH2+]C1 958527996 631163598 /nfs/dbraw/zinc/16/35/98/631163598.db2.gz LOGUPUKIBWPNLC-SECBINFHSA-N 2 2 196.225 0.160 50 0 ACAALP [NH3+][C@@H](c1ccsc1)C1(O)C[NH2+]C1 958527900 631163775 /nfs/dbraw/zinc/16/37/75/631163775.db2.gz IJBKEDLANRPBET-ZETCQYMHSA-N 2 2 184.264 0.082 50 0 ACAALP [NH3+][C@@H](c1ccc(F)cc1)C1(O)C[NH2+]C1 958527997 631164114 /nfs/dbraw/zinc/16/41/14/631164114.db2.gz LOGUPUKIBWPNLC-VIFPVBQESA-N 2 2 196.225 0.160 50 0 ACAALP Cc1cc[nH+]cc1N1CC[NH2+]CC1 70958763 525755221 /nfs/dbraw/zinc/75/52/21/525755221.db2.gz GNJZNWFUFRHAGT-UHFFFAOYSA-N 2 2 177.251 0.800 50 0 in-vitro ACAALP Fc1c[nH+]ccc1N1CC[NH2+]CC1 98213787 526425454 /nfs/dbraw/zinc/42/54/54/526425454.db2.gz YAWWQENHZUQQJG-UHFFFAOYSA-N 2 2 181.214 0.630 50 0 ACAALP