smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CN1CC[C@H]([NH3+])[C@@H]2CCC[C@@H]21 238333054 573285086 /nfs/dbraw/zinc/28/50/86/573285086.db2.gz WPUAQRJGVPWHMN-CIUDSAMLSA-N 1 3 154.257 0.818 50 0 ACAAHO C[NH+](C)[C@@H]1CC[C@H]1N 211971826 573637339 /nfs/dbraw/zinc/63/73/39/573637339.db2.gz WOVCKCWRYAHUDR-PHDIDXHHSA-N 1 3 114.192 0.038 50 0 ACAAHO CCCC[NH2+]CCCN 1663833 571782045 /nfs/dbraw/zinc/78/20/45/571782045.db2.gz MIFWXJNZWLWCGL-UHFFFAOYSA-N 1 3 130.235 0.725 50 0 ACAAHO CNCC(C)(C)C[NH2+]C 5950820 571854073 /nfs/dbraw/zinc/85/40/73/571854073.db2.gz JXRIGNBVDJINOQ-UHFFFAOYSA-N 1 3 130.235 0.451 50 0 in-vitro ACAAHO CC(C)N1CCN(C(C)(C)C[NH3+])CC1 36170668 572193781 /nfs/dbraw/zinc/19/37/81/572193781.db2.gz LKOITKUFFQGGDT-UHFFFAOYSA-N 1 3 199.342 0.750 50 0 ACAAHO CN(C)CC1(C[NH3+])CCOCC1 52181147 572336034 /nfs/dbraw/zinc/33/60/34/572336034.db2.gz BOUKCGABVFDMBA-UHFFFAOYSA-N 1 3 172.272 0.304 50 0 ACAAHO C[NH+](C)CC1(CN)CCOCC1 52181147 572336039 /nfs/dbraw/zinc/33/60/39/572336039.db2.gz BOUKCGABVFDMBA-UHFFFAOYSA-N 1 3 172.272 0.304 50 0 ACAAHO CN1C[C@H]2[C@H]([NH3+])CC[C@H]2C1 118854354 573435424 /nfs/dbraw/zinc/43/54/24/573435424.db2.gz HKEYMXAVHZTUBS-XLPZGREQSA-N 1 3 140.230 0.285 50 0 ACAAHO C[C@@H]1CN(CCC[NH3+])CCCO1 61914795 490016275 /nfs/dbraw/zinc/01/62/75/490016275.db2.gz YKELQXIWZFQQQS-SECBINFHSA-N 1 3 172.272 0.446 50 0 in-vitro ACAAHO c1cc(N2CC[NH2+]CC2)ccn1 155383 132178511 /nfs/dbraw/zinc/17/85/11/132178511.db2.gz OQZBAQXTXNIPRA-UHFFFAOYSA-N 1 3 163.224 0.491 50 0 in-vivo ACAAHO Cc1c[nH+]ccc1N1CCNCC1 15635579 132183673 /nfs/dbraw/zinc/18/36/73/132183673.db2.gz QIELQJJSSZTEJW-UHFFFAOYSA-N 1 3 177.251 0.800 50 0 in-vitro ACAAHO Cc1cc(N2CCNCC2)cc[nH+]1 15079899 132184076 /nfs/dbraw/zinc/18/40/76/132184076.db2.gz FIPQSNSVDULSJM-UHFFFAOYSA-N 1 3 177.251 0.800 50 0 ACAAHO Nc1cc(N2CCNCC2)cc[nH+]1 20357570 132185578 /nfs/dbraw/zinc/18/55/78/132185578.db2.gz DJYXHYUAEBLISO-UHFFFAOYSA-N 1 3 178.239 0.073 50 0 ACAAHO Nc1c[nH+]ccc1N1CCNCC1 33874911 132188114 /nfs/dbraw/zinc/18/81/14/132188114.db2.gz ZTSWAKFFINVIES-UHFFFAOYSA-N 1 3 178.239 0.073 50 0 ACAAHO C[C@H]1CN(c2ccncc2)CC[NH2+]1 52783360 132191858 /nfs/dbraw/zinc/19/18/58/132191858.db2.gz RTZHIYIULRPPSJ-VIFPVBQESA-N 1 3 177.251 0.880 50 0 ACAAHO C[C@@H]1CN(c2ccncc2)CC[NH2+]1 52783359 132192265 /nfs/dbraw/zinc/19/22/65/132192265.db2.gz RTZHIYIULRPPSJ-SECBINFHSA-N 1 3 177.251 0.880 50 0 ACAAHO C[C@@H]1C[NH2+]CCN1c1ccncc1 54374935 132192883 /nfs/dbraw/zinc/19/28/83/132192883.db2.gz RSIPSWGUYVEEBC-SECBINFHSA-N 1 3 177.251 0.880 50 0 ACAAHO C[C@H]1C[NH2+]CCN1c1ccncc1 54374937 132192943 /nfs/dbraw/zinc/19/29/43/132192943.db2.gz RSIPSWGUYVEEBC-VIFPVBQESA-N 1 3 177.251 0.880 50 0 ACAAHO C[C@H]1CN(CCCC[NH3+])C[C@@H](C)O1 6677791 343016064 /nfs/dbraw/zinc/01/60/64/343016064.db2.gz ODJBPQYPAKLTSU-AOOOYVTPSA-N 1 3 186.299 0.835 50 0 in-vitro ACAAHO C[C@H]1CN(C)CC[C@H]1[NH3+] 6780156 343016428 /nfs/dbraw/zinc/01/64/28/343016428.db2.gz WLFDKDVGHUCVFY-NKWVEPMBSA-N 1 3 128.219 0.285 50 0 in-vitro ACAAHO CN1CC[C@@H]2C[NH2+]C[C@@H]2C1 18505181 343048432 /nfs/dbraw/zinc/04/84/32/343048432.db2.gz BNLKJYVQFIOOTE-HTQZYQBOSA-N 1 3 140.230 0.158 50 0 in-vitro ACAAHO C[C@H]([NH3+])CCN(C)C 19260049 343051983 /nfs/dbraw/zinc/05/19/83/343051983.db2.gz XFBCIULBTBLLOK-LURJTMIESA-N 1 3 116.208 0.285 50 0 in-vitro ACAAHO C[NH+](C)[C@@]1(CN)CCSC1 19436341 343055227 /nfs/dbraw/zinc/05/52/27/343055227.db2.gz QSPJOBDYLWKZPW-SSDOTTSWSA-N 1 3 160.286 0.382 50 0 in-vitro ACAAHO C[NH2+]CCN(C)C1CCN(C)CC1 20073295 343066810 /nfs/dbraw/zinc/06/68/10/343066810.db2.gz BJHCSXTYIGIZKZ-UHFFFAOYSA-N 1 3 185.315 0.232 50 0 ACAAHO CC(C)[N@H+](C)CCCN 22161644 343079824 /nfs/dbraw/zinc/07/98/24/343079824.db2.gz BYMMQCFMKZXWCN-UHFFFAOYSA-N 1 3 130.235 0.675 50 0 in-vitro ACAAHO CC(C)[N@@H+](C)CCCN 22161644 343079826 /nfs/dbraw/zinc/07/98/26/343079826.db2.gz BYMMQCFMKZXWCN-UHFFFAOYSA-N 1 3 130.235 0.675 50 0 in-vitro ACAAHO CC(C)N(C)CCC[NH3+] 22161644 343079827 /nfs/dbraw/zinc/07/98/27/343079827.db2.gz BYMMQCFMKZXWCN-UHFFFAOYSA-N 1 3 130.235 0.675 50 0 in-vitro ACAAHO CC[C@H](C)N1CC[C@H]([NH3+])C1 36091774 343140585 /nfs/dbraw/zinc/14/05/85/343140585.db2.gz UYZDDPIZRFTWMM-YUMQZZPRSA-N 1 3 142.246 0.818 50 0 ACAAHO CC(C)[NH2+]C[C@H]1CCCNC1 38340250 343187453 /nfs/dbraw/zinc/18/74/53/343187453.db2.gz NNFVUEAMGPGPTA-VIFPVBQESA-N 1 3 156.273 0.984 50 0 in-vitro ACAAHO C[C@H]1CC[N@H+](C)CCN1 38864334 343191515 /nfs/dbraw/zinc/19/15/15/343191515.db2.gz YXHIPTFPIOGDBW-ZETCQYMHSA-N 1 3 128.219 0.300 50 0 in-vitro ACAAHO C[C@H]1CC[N@@H+](C)CCN1 38864334 343191516 /nfs/dbraw/zinc/19/15/16/343191516.db2.gz YXHIPTFPIOGDBW-ZETCQYMHSA-N 1 3 128.219 0.300 50 0 in-vitro ACAAHO C[NH+](C)[C@H]1CCC[C@@H]1N 40162786 343215267 /nfs/dbraw/zinc/21/52/67/343215267.db2.gz VCJNAZAMCYBDCP-BQBZGAKWSA-N 1 3 128.219 0.428 50 0 in-vitro ACAAHO CN(C)CC1(C[NH3+])CC1 49804409 343276603 /nfs/dbraw/zinc/27/66/03/343276603.db2.gz QOJIQNDDIYNVJK-UHFFFAOYSA-N 1 3 128.219 0.287 50 0 ACAAHO C[NH+](C)CC1(CN)CC1 49804409 343276604 /nfs/dbraw/zinc/27/66/04/343276604.db2.gz QOJIQNDDIYNVJK-UHFFFAOYSA-N 1 3 128.219 0.287 50 0 ACAAHO C[N@@H+]1C[C@@H]2CC[C@H](C1)C2N 47845176 343273190 /nfs/dbraw/zinc/27/31/90/343273190.db2.gz OMNZTTYSHLWCDQ-DHBOJHSNSA-N 1 3 140.230 0.285 50 0 ACAAHO C[N@H+]1C[C@@H]2CC[C@H](C1)C2N 47845176 343273191 /nfs/dbraw/zinc/27/31/91/343273191.db2.gz OMNZTTYSHLWCDQ-DHBOJHSNSA-N 1 3 140.230 0.285 50 0 ACAAHO CN(CC1CC1)C[C@H]1CC[NH2+]C1 51889577 343295410 /nfs/dbraw/zinc/29/54/10/343295410.db2.gz OCCRWIBMVVTWSL-JTQLQIEISA-N 1 3 168.284 0.938 50 0 in-vitro ACAAHO CCCN(C)C[C@H]1CC[NH2+]C1 51889449 343295439 /nfs/dbraw/zinc/29/54/39/343295439.db2.gz RPARNKXIGXQZRG-VIFPVBQESA-N 1 3 156.273 0.938 50 0 in-vitro ACAAHO CCCN(C)C[C@@H]1CC[NH2+]C1 51889447 343295393 /nfs/dbraw/zinc/29/53/93/343295393.db2.gz RPARNKXIGXQZRG-SECBINFHSA-N 1 3 156.273 0.938 50 0 in-vitro ACAAHO CN(C)[C@@H]1CCC[C@H]([NH3+])C1 71495322 343554136 /nfs/dbraw/zinc/55/41/36/343554136.db2.gz KKGNWXHXFXNADS-JGVFFNPUSA-N 1 3 142.246 0.818 50 0 in-vitro ACAAHO CN1C[C@@H]2CCC[C@H]1C[NH2+]C2 72362056 343569882 /nfs/dbraw/zinc/56/98/82/343569882.db2.gz CIRFYLKOLBDVLF-BDAKNGLRSA-N 1 3 154.257 0.690 50 0 ACAAHO C[N@@H+]1C[C@@H]2CCC[C@H]1CNC2 72362056 343569883 /nfs/dbraw/zinc/56/98/83/343569883.db2.gz CIRFYLKOLBDVLF-BDAKNGLRSA-N 1 3 154.257 0.690 50 0 ACAAHO C[N@H+]1C[C@@H]2CCC[C@H]1CNC2 72362056 343569884 /nfs/dbraw/zinc/56/98/84/343569884.db2.gz CIRFYLKOLBDVLF-BDAKNGLRSA-N 1 3 154.257 0.690 50 0 ACAAHO CN1CCN([C@H]2CC[C@@H]([NH3+])C2)CC1 71499444 343555055 /nfs/dbraw/zinc/55/50/55/343555055.db2.gz GOJZQFAKBDQWEN-ZJUUUORDSA-N 1 3 183.299 0.114 50 0 ACAAHO Cc1nc2c([nH]1)CC[C@H]([NH3+])C2 82407966 343602678 /nfs/dbraw/zinc/60/26/78/343602678.db2.gz JGCNHPQMPGHGHT-LURJTMIESA-N 1 3 151.213 0.534 50 0 in-vitro ACAAHO N[C@@H]1CCC[N@@H+]2CCCC[C@H]12 101724949 343724970 /nfs/dbraw/zinc/72/49/70/343724970.db2.gz SHDAASRRPFQHIB-RKDXNWHRSA-N 1 3 154.257 0.962 50 0 in-vitro ACAAHO N[C@@H]1CCC[N@H+]2CCCC[C@H]12 101724949 343724971 /nfs/dbraw/zinc/72/49/71/343724971.db2.gz SHDAASRRPFQHIB-RKDXNWHRSA-N 1 3 154.257 0.962 50 0 in-vitro ACAAHO CC(C)N1C[C@@H]([NH3+])[C@H](C)C1 101662443 343724988 /nfs/dbraw/zinc/72/49/88/343724988.db2.gz GUDNKWNWSKSETH-HTQZYQBOSA-N 1 3 142.246 0.674 50 0 in-vitro ACAAHO C1=CC[NH+](C2CCNCC2)C1 100650432 166075575 /nfs/dbraw/zinc/07/55/75/166075575.db2.gz JVDTWAMFTGWSKS-UHFFFAOYSA-N 1 3 152.241 0.610 50 0 in-vitro ACAAHO C1CC(CN2CCOCC2)CC[NH2+]1 11953324 166083391 /nfs/dbraw/zinc/08/33/91/166083391.db2.gz DEZJKGVJDMAGPI-UHFFFAOYSA-N 1 3 184.283 0.318 50 0 in-vitro ACAAHO C1CC([NH2+]C2CCNCC2)C1 52208731 166083402 /nfs/dbraw/zinc/08/34/02/166083402.db2.gz WIJPSFYCRMJIGX-UHFFFAOYSA-N 1 3 154.257 0.881 50 0 ACAAHO C1CC(NC2CC[NH2+]CC2)C1 52208731 166083403 /nfs/dbraw/zinc/08/34/03/166083403.db2.gz WIJPSFYCRMJIGX-UHFFFAOYSA-N 1 3 154.257 0.881 50 0 ACAAHO C1CC([NH2+]C2CC2)CCN1 6811567 166083626 /nfs/dbraw/zinc/08/36/26/166083626.db2.gz RUFSHRICEZJQDT-UHFFFAOYSA-N 1 3 140.230 0.490 50 0 in-vitro ACAAHO C1CC(NC2CC2)CC[NH2+]1 6811567 166083628 /nfs/dbraw/zinc/08/36/28/166083628.db2.gz RUFSHRICEZJQDT-UHFFFAOYSA-N 1 3 140.230 0.490 50 0 in-vitro ACAAHO C1CC([NH2+]C2CCOCC2)CCN1 38040876 166083763 /nfs/dbraw/zinc/08/37/63/166083763.db2.gz UDPBJGWBFPNCDC-UHFFFAOYSA-N 1 3 184.283 0.507 50 0 ACAAHO C1CC2CC[NH2+]CC2CN1 24180993 166085966 /nfs/dbraw/zinc/08/59/66/166085966.db2.gz XVBWSIVJQVABMM-UHFFFAOYSA-N 1 3 140.230 0.205 50 0 ACAAHO C1CC2(CC[NH2+]1)CN(C1CC1)CCO2 96531552 166085970 /nfs/dbraw/zinc/08/59/70/166085970.db2.gz QGRXGOZHCTVDKW-UHFFFAOYSA-N 1 3 196.294 0.603 50 0 ACAAHO C1CCN(CCO[C@H]2CC[NH2+]C2)CC1 51782062 166090597 /nfs/dbraw/zinc/09/05/97/166090597.db2.gz WXGLFUSDLRRYFE-NSHDSACASA-N 1 3 198.310 0.851 50 0 in-vitro ACAAHO C1CC[NH+](C[C@H]2CNCCCO2)CC1 49584964 166091117 /nfs/dbraw/zinc/09/11/17/166091117.db2.gz PVKKESOUKDFXRZ-LLVKDONJSA-N 1 3 198.310 0.851 50 0 in-vitro ACAAHO C1CC[NH+](C2CCNCC2)C1 135212 166091553 /nfs/dbraw/zinc/09/15/53/166091553.db2.gz STWODXDTKGTVCJ-UHFFFAOYSA-N 1 3 154.257 0.834 50 0 in-vitro ACAAHO C1CCN(CCN2CC[NH2+]CC2)CC1 19813632 166091711 /nfs/dbraw/zinc/09/17/11/166091711.db2.gz NWWINQCALMSSFD-UHFFFAOYSA-N 1 3 197.326 0.378 50 0 in-vitro ACAAHO C1CCN(CCO[C@@H]2CC[NH2+]C2)CC1 51782061 166091979 /nfs/dbraw/zinc/09/19/79/166091979.db2.gz WXGLFUSDLRRYFE-LLVKDONJSA-N 1 3 198.310 0.851 50 0 in-vitro ACAAHO C1CCN(C[C@@H]2CC[NH2+]C2)C1 20440456 166092019 /nfs/dbraw/zinc/09/20/19/166092019.db2.gz DZFGWNNSHNOGPV-SECBINFHSA-N 1 3 154.257 0.692 50 0 in-vitro ACAAHO C1CCN([C@H]2[C@@H]3C[NH2+]C[C@@H]32)C1 242649097 166092163 /nfs/dbraw/zinc/09/21/63/166092163.db2.gz RULHAHRMDKTQFQ-BRPSZJMVSA-N 1 3 152.241 0.300 50 0 ACAAHO C1CC[NH+](C[C@@H]2CNCCCO2)CC1 49584963 166092324 /nfs/dbraw/zinc/09/23/24/166092324.db2.gz PVKKESOUKDFXRZ-NSHDSACASA-N 1 3 198.310 0.851 50 0 in-vitro ACAAHO C1CCN(C[C@H]2CC[NH2+]C2)C1 20440458 166092903 /nfs/dbraw/zinc/09/29/03/166092903.db2.gz DZFGWNNSHNOGPV-VIFPVBQESA-N 1 3 154.257 0.692 50 0 in-vitro ACAAHO C1C[NH+](C2CCNCC2)C1 23891121 166093124 /nfs/dbraw/zinc/09/31/24/166093124.db2.gz DDOFLXMWWKLMSZ-UHFFFAOYSA-N 1 3 140.230 0.444 50 0 in-vitro ACAAHO C1CN[C@@H]([C@H]2CCC[NH2+]2)C1 34249664 166096755 /nfs/dbraw/zinc/09/67/55/166096755.db2.gz NQHVTVSAFRAXPA-HTQZYQBOSA-N 1 3 140.230 0.490 50 0 ACAAHO C1C[NH2+][C@]2(C1)CCNC2 39343585 166096885 /nfs/dbraw/zinc/09/68/85/166096885.db2.gz ITFXDMMGMUVIDF-SSDOTTSWSA-N 1 3 126.203 0.102 50 0 in-vitro ACAAHO C1CN[C@]2(C1)CC[NH2+]C2 39343585 166096886 /nfs/dbraw/zinc/09/68/86/166096886.db2.gz ITFXDMMGMUVIDF-SSDOTTSWSA-N 1 3 126.203 0.102 50 0 in-vitro ACAAHO C1CNC[C@]2(C1)CC[NH2+]C2 59698828 166096920 /nfs/dbraw/zinc/09/69/20/166096920.db2.gz SGLTYXRTDQXURA-QMMMGPOBSA-N 1 3 140.230 0.350 50 0 in-vitro ACAAHO C1CNC[C@H]([C@H]2CCC[NH2+]2)C1 5849392 166096960 /nfs/dbraw/zinc/09/69/60/166096960.db2.gz QLTZNGNUWYPOSS-RKDXNWHRSA-N 1 3 154.257 0.738 50 0 ACAAHO C1CNC[C@H]([NH+]2CCCC2)C1 32445548 166097060 /nfs/dbraw/zinc/09/70/60/166097060.db2.gz DSRVXZMXCPNZDO-SECBINFHSA-N 1 3 154.257 0.834 50 0 in-vitro ACAAHO C1C[NH2+][C@H]([C@H]2CCCN2)C1 34249661 166097341 /nfs/dbraw/zinc/09/73/41/166097341.db2.gz NQHVTVSAFRAXPA-OCAPTIKFSA-N 1 3 140.230 0.490 50 0 in-vitro ACAAHO C1CN[C@H]([C@H]2CCC[NH2+]2)C1 34249661 166097344 /nfs/dbraw/zinc/09/73/44/166097344.db2.gz NQHVTVSAFRAXPA-OCAPTIKFSA-N 1 3 140.230 0.490 50 0 in-vitro ACAAHO C1C[NH2+][C@@]2(C1)CCNC2 39343584 166097490 /nfs/dbraw/zinc/09/74/90/166097490.db2.gz ITFXDMMGMUVIDF-ZETCQYMHSA-N 1 3 126.203 0.102 50 0 in-vitro ACAAHO C1CN[C@@]2(C1)CC[NH2+]C2 39343584 166097493 /nfs/dbraw/zinc/09/74/93/166097493.db2.gz ITFXDMMGMUVIDF-ZETCQYMHSA-N 1 3 126.203 0.102 50 0 in-vitro ACAAHO C1C[NH2+][C@H]([C@@H]2CCCNC2)C1 5849384 166098503 /nfs/dbraw/zinc/09/85/03/166098503.db2.gz QLTZNGNUWYPOSS-BDAKNGLRSA-N 1 3 154.257 0.738 50 0 ACAAHO C1CNC[C@H](C[NH+]2CCCC2)OC1 54956995 166098577 /nfs/dbraw/zinc/09/85/77/166098577.db2.gz NFHDKDQZUBECJA-SNVBAGLBSA-N 1 3 184.283 0.461 50 0 in-vitro ACAAHO C1CN[C@H]([C@@H]2CCC[NH2+]2)C1 34249662 166098804 /nfs/dbraw/zinc/09/88/04/166098804.db2.gz NQHVTVSAFRAXPA-YUMQZZPRSA-N 1 3 140.230 0.490 50 0 ACAAHO C1COCC[N@H+](C2CCNCC2)C1 61918652 166101050 /nfs/dbraw/zinc/10/10/50/166101050.db2.gz UNXHSBLEURHESI-UHFFFAOYSA-N 1 3 184.283 0.461 50 0 ACAAHO C1COCC[N@@H+](C2CCNCC2)C1 61918652 166101053 /nfs/dbraw/zinc/10/10/53/166101053.db2.gz UNXHSBLEURHESI-UHFFFAOYSA-N 1 3 184.283 0.461 50 0 ACAAHO CC(C)(C)C[C@@H](N)C[NH3+] 61839769 166355899 /nfs/dbraw/zinc/35/58/99/166355899.db2.gz NWMYXAPASNVRQE-ZCFIWIBFSA-N 1 3 130.235 0.709 50 0 in-vitro ACAAHO CC(C)(C)C[C@H](N)C[NH3+] 61839768 166357338 /nfs/dbraw/zinc/35/73/38/166357338.db2.gz NWMYXAPASNVRQE-LURJTMIESA-N 1 3 130.235 0.709 50 0 in-vitro ACAAHO CC(C)(C)N1CC[C@H]([NH3+])C1 33426991 166359716 /nfs/dbraw/zinc/35/97/16/166359716.db2.gz UTEZMBDWXGWOQJ-ZETCQYMHSA-N 1 3 142.246 0.818 50 0 in-vitro ACAAHO CC(C)(C)N1CC(C[NH3+])C1 104643527 166359862 /nfs/dbraw/zinc/35/98/62/166359862.db2.gz IZVSBMCDUQPJBW-UHFFFAOYSA-N 1 3 142.246 0.675 50 0 ACAAHO CC(C)(C)N1CCN(C2C[NH2+]C2)CC1 54931474 166360879 /nfs/dbraw/zinc/36/08/79/166360879.db2.gz JLBBNRBIONVITP-UHFFFAOYSA-N 1 3 197.326 0.374 50 0 ACAAHO CC(C)(C)N1CC[C@@H]([NH3+])C1 33426990 166361077 /nfs/dbraw/zinc/36/10/77/166361077.db2.gz UTEZMBDWXGWOQJ-SSDOTTSWSA-N 1 3 142.246 0.818 50 0 in-vitro ACAAHO CC(C)(C)[NH2+]CCCN 2005090 166366321 /nfs/dbraw/zinc/36/63/21/166366321.db2.gz NPMAKXHZQFPWHU-UHFFFAOYSA-N 1 3 130.235 0.723 50 0 ACAAHO CC(C)(N)C(C)(C)[NH3+] 32562600 166398819 /nfs/dbraw/zinc/39/88/19/166398819.db2.gz CGCVLTOGUMLHNP-UHFFFAOYSA-N 1 3 116.208 0.461 50 0 in-vitro ACAAHO CCC[C@@H](N)C[NH3+] 34332852 167043355 /nfs/dbraw/zinc/04/33/55/167043355.db2.gz LPGZAWSMGCIBOF-RXMQYKEDSA-N 1 3 102.181 0.073 50 0 in-vitro ACAAHO CCC[C@@](C)(N)C[NH3+] 35676968 167057763 /nfs/dbraw/zinc/05/77/63/167057763.db2.gz XUDPMVLRRITCFQ-ZCFIWIBFSA-N 1 3 116.208 0.463 50 0 in-vitro ACAAHO CCC[C@H](N)C[NH3+] 34332851 167079871 /nfs/dbraw/zinc/07/98/71/167079871.db2.gz LPGZAWSMGCIBOF-YFKPBYRVSA-N 1 3 102.181 0.073 50 0 in-vitro ACAAHO CCC[C@](C)(N)C[NH3+] 35676967 167094052 /nfs/dbraw/zinc/09/40/52/167094052.db2.gz XUDPMVLRRITCFQ-LURJTMIESA-N 1 3 116.208 0.463 50 0 in-vitro ACAAHO CC[N@H+](C)C[C@@H](C)CN 19092713 167140985 /nfs/dbraw/zinc/14/09/85/167140985.db2.gz SICIHXOPFHRGOG-ZETCQYMHSA-N 1 3 130.235 0.533 50 0 in-vitro ACAAHO CC[N@@H+](C)C[C@@H](C)CN 19092713 167140988 /nfs/dbraw/zinc/14/09/88/167140988.db2.gz SICIHXOPFHRGOG-ZETCQYMHSA-N 1 3 130.235 0.533 50 0 in-vitro ACAAHO CCN(C)C[C@@H](C)C[NH3+] 19092713 167140990 /nfs/dbraw/zinc/14/09/90/167140990.db2.gz SICIHXOPFHRGOG-ZETCQYMHSA-N 1 3 130.235 0.533 50 0 in-vitro ACAAHO CCN(C)CCC[NH3+] 19834733 167141447 /nfs/dbraw/zinc/14/14/47/167141447.db2.gz FRVNYRKFLIOCNF-UHFFFAOYSA-N 1 3 116.208 0.287 50 0 ACAAHO CCN(C)C1CC[NH2+]CC1 37078961 167142238 /nfs/dbraw/zinc/14/22/38/167142238.db2.gz JTRGJKPTAQTNAS-UHFFFAOYSA-N 1 3 142.246 0.690 50 0 ACAAHO CCN(C)C[C@H]1CC[NH2+]C1 51889421 167144084 /nfs/dbraw/zinc/14/40/84/167144084.db2.gz QWVOIUJSOWUXNE-QMMMGPOBSA-N 1 3 142.246 0.548 50 0 in-vitro ACAAHO CC[N@H+](C)[C@H](C)CCN 19092127 167144279 /nfs/dbraw/zinc/14/42/79/167144279.db2.gz UVQPZTDUOSENTP-SSDOTTSWSA-N 1 3 130.235 0.675 50 0 in-vitro ACAAHO CC[N@@H+](C)[C@H](C)CCN 19092127 167144282 /nfs/dbraw/zinc/14/42/82/167144282.db2.gz UVQPZTDUOSENTP-SSDOTTSWSA-N 1 3 130.235 0.675 50 0 in-vitro ACAAHO CCN(C)[C@H](C)CC[NH3+] 19092127 167144284 /nfs/dbraw/zinc/14/42/84/167144284.db2.gz UVQPZTDUOSENTP-SSDOTTSWSA-N 1 3 130.235 0.675 50 0 in-vitro ACAAHO CC[N@H+](C)C[C@H](C)CN 19092715 167144610 /nfs/dbraw/zinc/14/46/10/167144610.db2.gz SICIHXOPFHRGOG-SSDOTTSWSA-N 1 3 130.235 0.533 50 0 in-vitro ACAAHO CC[N@@H+](C)C[C@H](C)CN 19092715 167144612 /nfs/dbraw/zinc/14/46/12/167144612.db2.gz SICIHXOPFHRGOG-SSDOTTSWSA-N 1 3 130.235 0.533 50 0 in-vitro ACAAHO CCN(C)C[C@H](C)C[NH3+] 19092715 167144614 /nfs/dbraw/zinc/14/46/14/167144614.db2.gz SICIHXOPFHRGOG-SSDOTTSWSA-N 1 3 130.235 0.533 50 0 in-vitro ACAAHO CC[N@H+](C)[C@@H](C)CCN 19092124 167145296 /nfs/dbraw/zinc/14/52/96/167145296.db2.gz UVQPZTDUOSENTP-ZETCQYMHSA-N 1 3 130.235 0.675 50 0 in-vitro ACAAHO CC[N@@H+](C)[C@@H](C)CCN 19092124 167145300 /nfs/dbraw/zinc/14/53/00/167145300.db2.gz UVQPZTDUOSENTP-ZETCQYMHSA-N 1 3 130.235 0.675 50 0 in-vitro ACAAHO CCN(C)[C@@H](C)CC[NH3+] 19092124 167145302 /nfs/dbraw/zinc/14/53/02/167145302.db2.gz UVQPZTDUOSENTP-ZETCQYMHSA-N 1 3 130.235 0.675 50 0 in-vitro ACAAHO CCN(C)C[C@@H]1CC[NH2+]C1 51889419 167146862 /nfs/dbraw/zinc/14/68/62/167146862.db2.gz QWVOIUJSOWUXNE-MRVPVSSYSA-N 1 3 142.246 0.548 50 0 in-vitro ACAAHO CC[N@@H+](C1CCNCC1)[C@@H]1CCOC1 70543084 167152812 /nfs/dbraw/zinc/15/28/12/167152812.db2.gz VLDVJXNQXXDFON-LLVKDONJSA-N 1 3 198.310 0.849 50 0 ACAAHO CC[N@H+](C1CCNCC1)[C@@H]1CCOC1 70543084 167152814 /nfs/dbraw/zinc/15/28/14/167152814.db2.gz VLDVJXNQXXDFON-LLVKDONJSA-N 1 3 198.310 0.849 50 0 ACAAHO CC[N@@H+](C1CCNCC1)[C@H]1CCOC1 70543085 167155560 /nfs/dbraw/zinc/15/55/60/167155560.db2.gz VLDVJXNQXXDFON-NSHDSACASA-N 1 3 198.310 0.849 50 0 ACAAHO CC[N@H+](C1CCNCC1)[C@H]1CCOC1 70543085 167155561 /nfs/dbraw/zinc/15/55/61/167155561.db2.gz VLDVJXNQXXDFON-NSHDSACASA-N 1 3 198.310 0.849 50 0 ACAAHO CCN(CC)C1CC([NH3+])C1 83119944 167163175 /nfs/dbraw/zinc/16/31/75/167163175.db2.gz UYYZCSJVJKRUMC-UHFFFAOYSA-N 1 3 142.246 0.818 50 0 ACAAHO CC[NH+](CC)C1CC(N)C1 83119944 167163179 /nfs/dbraw/zinc/16/31/79/167163179.db2.gz UYYZCSJVJKRUMC-UHFFFAOYSA-N 1 3 142.246 0.818 50 0 ACAAHO CCN(CC)CCC[NH2+]C 1693396 167166442 /nfs/dbraw/zinc/16/64/42/167166442.db2.gz SMJVVYQWUFKTKZ-UHFFFAOYSA-N 1 3 144.262 0.938 50 0 ACAAHO CC[NH+](CC)CCCNC 1693396 167166444 /nfs/dbraw/zinc/16/64/44/167166444.db2.gz SMJVVYQWUFKTKZ-UHFFFAOYSA-N 1 3 144.262 0.938 50 0 ACAAHO CC[NH+](CC)CCOC1CNC1 62809893 167166613 /nfs/dbraw/zinc/16/66/13/167166613.db2.gz REJPPJAGYJYICY-UHFFFAOYSA-N 1 3 172.272 0.317 50 0 in-vitro ACAAHO CC[NH+](CC)CCCN 1688366 167167990 /nfs/dbraw/zinc/16/79/90/167167990.db2.gz QOHMWDJIBGVPIF-UHFFFAOYSA-N 1 3 130.235 0.677 50 0 ACAAHO CCN(CC)CCC[NH3+] 1688366 167167993 /nfs/dbraw/zinc/16/79/93/167167993.db2.gz QOHMWDJIBGVPIF-UHFFFAOYSA-N 1 3 130.235 0.677 50 0 ACAAHO CCN(CC)CCNCCC[NH3+] 19736877 167168091 /nfs/dbraw/zinc/16/80/91/167168091.db2.gz RSXRRHHZYNMQRF-UHFFFAOYSA-N 1 3 173.304 0.267 50 0 in-vitro ACAAHO CCN(CC)C[C@H]1CC[NH2+]C1 20440452 167169010 /nfs/dbraw/zinc/16/90/10/167169010.db2.gz HOIFYAYAOLSLBR-VIFPVBQESA-N 1 3 156.273 0.938 50 0 in-vitro ACAAHO CCN(CCO)C[C@H]1CCC[NH2+]C1 42783252 167182698 /nfs/dbraw/zinc/18/26/98/167182698.db2.gz SWNLRYROGJBFLA-JTQLQIEISA-N 1 3 186.299 0.300 50 0 ACAAHO CCN(CCO)C1CC[NH2+]CC1 37653846 167185336 /nfs/dbraw/zinc/18/53/36/167185336.db2.gz XYNPYOJLNVLWNI-UHFFFAOYSA-N 1 3 172.272 0.053 50 0 in-vitro ACAAHO CC[N@H+](CCO)C1CCNCC1 37653846 167185337 /nfs/dbraw/zinc/18/53/37/167185337.db2.gz XYNPYOJLNVLWNI-UHFFFAOYSA-N 1 3 172.272 0.053 50 0 in-vitro ACAAHO CC[N@@H+](CCO)C1CCNCC1 37653846 167185338 /nfs/dbraw/zinc/18/53/38/167185338.db2.gz XYNPYOJLNVLWNI-UHFFFAOYSA-N 1 3 172.272 0.053 50 0 in-vitro ACAAHO CCN(CCO)C[C@@H]1CCC[NH2+]C1 42783251 167186480 /nfs/dbraw/zinc/18/64/80/167186480.db2.gz SWNLRYROGJBFLA-SNVBAGLBSA-N 1 3 186.299 0.300 50 0 ACAAHO CCN1CC2C[NH+](CC)CC(C1)C2=O 40449196 167198171 /nfs/dbraw/zinc/19/81/71/167198171.db2.gz ATBBDQLQVYDBED-UHFFFAOYSA-N 1 3 196.294 0.459 50 0 ACAAHO CCN1CCC([NH3+])CC1 2509233 167200904 /nfs/dbraw/zinc/20/09/04/167200904.db2.gz UFETTXCVHFVMPU-UHFFFAOYSA-N 1 3 128.219 0.429 50 0 in-vitro ACAAHO CC[NH+]1CCC(NCCOC)CC1 2897674 167201352 /nfs/dbraw/zinc/20/13/52/167201352.db2.gz GQQFGTMIAXRKCW-UHFFFAOYSA-N 1 3 186.299 0.707 50 0 ACAAHO CCN1CCC[C@@H](C[NH2+]C)C1 11888616 167202666 /nfs/dbraw/zinc/20/26/66/167202666.db2.gz CWENJDZQKVBYRM-VIFPVBQESA-N 1 3 156.273 0.938 50 0 in-vitro ACAAHO CC[N@@H+]1CCC[C@@H](CN)C1 4342654 167203708 /nfs/dbraw/zinc/20/37/08/167203708.db2.gz SCANQRLZBOLBQD-QMMMGPOBSA-N 1 3 142.246 0.677 50 0 in-vitro ACAAHO CC[N@H+]1CCC[C@@H](CN)C1 4342654 167203709 /nfs/dbraw/zinc/20/37/09/167203709.db2.gz SCANQRLZBOLBQD-QMMMGPOBSA-N 1 3 142.246 0.677 50 0 in-vitro ACAAHO CCN1CCC[C@@H](C[NH3+])C1 4342654 167203712 /nfs/dbraw/zinc/20/37/12/167203712.db2.gz SCANQRLZBOLBQD-QMMMGPOBSA-N 1 3 142.246 0.677 50 0 in-vitro ACAAHO CC[N@@H+]1CCC[C@@H](N)C1 32445542 167204286 /nfs/dbraw/zinc/20/42/86/167204286.db2.gz WAKUKXKZEXFXJP-SSDOTTSWSA-N 1 3 128.219 0.429 50 0 in-vitro ACAAHO CC[N@H+]1CCC[C@@H](N)C1 32445542 167204290 /nfs/dbraw/zinc/20/42/90/167204290.db2.gz WAKUKXKZEXFXJP-SSDOTTSWSA-N 1 3 128.219 0.429 50 0 in-vitro ACAAHO CC[N@@H+]1CCC[C@H](N)C1 19369225 167205871 /nfs/dbraw/zinc/20/58/71/167205871.db2.gz WAKUKXKZEXFXJP-ZETCQYMHSA-N 1 3 128.219 0.429 50 0 in-vitro ACAAHO CC[N@H+]1CCC[C@H](N)C1 19369225 167205874 /nfs/dbraw/zinc/20/58/74/167205874.db2.gz WAKUKXKZEXFXJP-ZETCQYMHSA-N 1 3 128.219 0.429 50 0 in-vitro ACAAHO CCN1CCC[C@H]1C[NH3+] 19230162 167207482 /nfs/dbraw/zinc/20/74/82/167207482.db2.gz UNRBEYYLYRXYCG-ZETCQYMHSA-N 1 3 128.219 0.429 50 0 in-vitro ACAAHO CCN1CCC[C@@H]1C[NH3+] 19230160 167207834 /nfs/dbraw/zinc/20/78/34/167207834.db2.gz UNRBEYYLYRXYCG-SSDOTTSWSA-N 1 3 128.219 0.429 50 0 in-vitro ACAAHO CC[N@@H+]1CCC[C@H](CN)C1 4342653 167208420 /nfs/dbraw/zinc/20/84/20/167208420.db2.gz SCANQRLZBOLBQD-MRVPVSSYSA-N 1 3 142.246 0.677 50 0 in-vitro ACAAHO CC[N@H+]1CCC[C@H](CN)C1 4342653 167208422 /nfs/dbraw/zinc/20/84/22/167208422.db2.gz SCANQRLZBOLBQD-MRVPVSSYSA-N 1 3 142.246 0.677 50 0 in-vitro ACAAHO CCN1CCC[C@H](C[NH3+])C1 4342653 167208423 /nfs/dbraw/zinc/20/84/23/167208423.db2.gz SCANQRLZBOLBQD-MRVPVSSYSA-N 1 3 142.246 0.677 50 0 in-vitro ACAAHO CCN1CCN(C[C@H](C)C[NH3+])CC1 19929709 167211044 /nfs/dbraw/zinc/21/10/44/167211044.db2.gz AGQISYKFYHHIMZ-SNVBAGLBSA-N 1 3 185.315 0.219 50 0 in-vitro ACAAHO CCN1CCN(C[C@@H](C)C[NH3+])CC1 19929706 167213798 /nfs/dbraw/zinc/21/37/98/167213798.db2.gz AGQISYKFYHHIMZ-JTQLQIEISA-N 1 3 185.315 0.219 50 0 in-vitro ACAAHO CCN1CCN(CCCCC[NH3+])CC1 19794295 167213907 /nfs/dbraw/zinc/21/39/07/167213907.db2.gz NZQVWTWHWZATIY-UHFFFAOYSA-N 1 3 199.342 0.753 50 0 ACAAHO CCN1CCN(CCCC[NH3+])CC1 19272633 167214110 /nfs/dbraw/zinc/21/41/10/167214110.db2.gz PZNAFVVVYJUKGS-UHFFFAOYSA-N 1 3 185.315 0.363 50 0 in-vitro ACAAHO CCN1CC[C@@H]([NH3+])C[C@H]1C 238856501 167217425 /nfs/dbraw/zinc/21/74/25/167217425.db2.gz WBNBVPLRUBLMRL-HTQZYQBOSA-N 1 3 142.246 0.818 50 0 in-vitro ACAAHO CC[N@@H+]1CC[C@@H](CN)C1 12404776 167217734 /nfs/dbraw/zinc/21/77/34/167217734.db2.gz NKJWMNYRBVKMJY-ZETCQYMHSA-N 1 3 128.219 0.287 50 0 in-vitro ACAAHO CC[N@H+]1CC[C@@H](CN)C1 12404776 167217736 /nfs/dbraw/zinc/21/77/36/167217736.db2.gz NKJWMNYRBVKMJY-ZETCQYMHSA-N 1 3 128.219 0.287 50 0 in-vitro ACAAHO CCN1CC[C@@H](C[NH2+]C)C1 12955250 167218655 /nfs/dbraw/zinc/21/86/55/167218655.db2.gz SYDGCOCEWURBCU-QMMMGPOBSA-N 1 3 142.246 0.548 50 0 in-vitro ACAAHO CCN1CC[C@@]2(CC[NH2+]C2)C1 100097 167219406 /nfs/dbraw/zinc/21/94/06/167219406.db2.gz CIMLWLBBMAKGIU-SECBINFHSA-N 1 3 154.257 0.692 50 0 ACAAHO CCN1CC[C@@H]([NH3+])C[C@@H]1C 49708959 167220305 /nfs/dbraw/zinc/22/03/05/167220305.db2.gz WBNBVPLRUBLMRL-JGVFFNPUSA-N 1 3 142.246 0.818 50 0 in-vitro ACAAHO CCN1CC[C@]2(CC[NH2+]C2)C1 100093 167221368 /nfs/dbraw/zinc/22/13/68/167221368.db2.gz CIMLWLBBMAKGIU-VIFPVBQESA-N 1 3 154.257 0.692 50 0 ACAAHO CCN1CC[C@H](C[NH2+]C)C1 2559651 167223562 /nfs/dbraw/zinc/22/35/62/167223562.db2.gz SYDGCOCEWURBCU-MRVPVSSYSA-N 1 3 142.246 0.548 50 0 in-vitro ACAAHO CC[N@@H+]1CC[C@H](CN)C1 2559720 167224320 /nfs/dbraw/zinc/22/43/20/167224320.db2.gz NKJWMNYRBVKMJY-SSDOTTSWSA-N 1 3 128.219 0.287 50 0 in-vitro ACAAHO CC[N@H+]1CC[C@H](CN)C1 2559720 167224322 /nfs/dbraw/zinc/22/43/22/167224322.db2.gz NKJWMNYRBVKMJY-SSDOTTSWSA-N 1 3 128.219 0.287 50 0 in-vitro ACAAHO CCN1CC[C@H]([NH3+])C[C@H]1C 238856503 167224929 /nfs/dbraw/zinc/22/49/29/167224929.db2.gz WBNBVPLRUBLMRL-SFYZADRCSA-N 1 3 142.246 0.818 50 0 in-vitro ACAAHO CCN1CC[C@H]([NH3+])C[C@@H]1C 49708957 167225376 /nfs/dbraw/zinc/22/53/76/167225376.db2.gz WBNBVPLRUBLMRL-YUMQZZPRSA-N 1 3 142.246 0.818 50 0 in-vitro ACAAHO CC[N@H+]1C[C@]2(C)CNC[C@](C)(C1)C2O 22688793 167227172 /nfs/dbraw/zinc/22/71/72/167227172.db2.gz FZZHCHHISSHTAE-FGWVZKOKSA-N 1 3 198.310 0.299 50 0 ACAAHO CC[N@@H+]1C[C@]2(C)CNC[C@](C)(C1)C2O 22688793 167227174 /nfs/dbraw/zinc/22/71/74/167227174.db2.gz FZZHCHHISSHTAE-FGWVZKOKSA-N 1 3 198.310 0.299 50 0 ACAAHO CC[NH2+]C1CCNCC1 37990587 167258876 /nfs/dbraw/zinc/25/88/76/167258876.db2.gz VARJMVYCDHQKCG-UHFFFAOYSA-N 1 3 128.219 0.348 50 0 ACAAHO CC[NH2+]CCCNC[C@H]1CCCO1 19736969 167261206 /nfs/dbraw/zinc/26/12/06/167261206.db2.gz NDUDEOIPHQIRSQ-SNVBAGLBSA-N 1 3 186.299 0.755 50 0 ACAAHO CC[NH2+]CCCNC[C@@H]1CCCO1 19736968 167262337 /nfs/dbraw/zinc/26/23/37/167262337.db2.gz NDUDEOIPHQIRSQ-JTQLQIEISA-N 1 3 186.299 0.755 50 0 ACAAHO CCNCCC[NH2+]CC 1723260 167262841 /nfs/dbraw/zinc/26/28/41/167262841.db2.gz BEPGHZIEOVULBU-UHFFFAOYSA-N 1 3 130.235 0.596 50 0 ACAAHO CCNCC(C)(C)[NH3+] 40926077 167262992 /nfs/dbraw/zinc/26/29/92/167262992.db2.gz IOVGBWPECXFYLF-UHFFFAOYSA-N 1 3 116.208 0.333 50 0 ACAAHO CC[NH2+]CCCNCCCOC 19737021 167263448 /nfs/dbraw/zinc/26/34/48/167263448.db2.gz VBZNNTBXYDDNPR-UHFFFAOYSA-N 1 3 174.288 0.612 50 0 ACAAHO CCNCCC[NH2+]CCCOC 19737021 167263450 /nfs/dbraw/zinc/26/34/50/167263450.db2.gz VBZNNTBXYDDNPR-UHFFFAOYSA-N 1 3 174.288 0.612 50 0 ACAAHO CCNCCC[NH2+]C(C)C 19736980 167264008 /nfs/dbraw/zinc/26/40/08/167264008.db2.gz RZJOWYYRVMKCDF-UHFFFAOYSA-N 1 3 144.262 0.984 50 0 ACAAHO CC[NH2+]CCCNC(C)C 19736980 167264012 /nfs/dbraw/zinc/26/40/12/167264012.db2.gz RZJOWYYRVMKCDF-UHFFFAOYSA-N 1 3 144.262 0.984 50 0 ACAAHO CCNC[C@@H](O)C[NH2+]C(C)(C)C 2490466 167269509 /nfs/dbraw/zinc/26/95/09/167269509.db2.gz OGEHZSOBFBYBCJ-MRVPVSSYSA-N 1 3 174.288 0.345 50 0 ACAAHO CC[NH2+]C[C@@H](O)CNC(C)(C)C 2490466 167269511 /nfs/dbraw/zinc/26/95/11/167269511.db2.gz OGEHZSOBFBYBCJ-MRVPVSSYSA-N 1 3 174.288 0.345 50 0 ACAAHO CC[NH2+]C[C@@H]1CCN(CC)C1 19091624 167271268 /nfs/dbraw/zinc/27/12/68/167271268.db2.gz JMAGSGRQNWLQKT-VIFPVBQESA-N 1 3 156.273 0.938 50 0 in-vitro ACAAHO CCNC[C@H](O)C[NH2+]C(C)(C)C 2490461 167271517 /nfs/dbraw/zinc/27/15/17/167271517.db2.gz OGEHZSOBFBYBCJ-QMMMGPOBSA-N 1 3 174.288 0.345 50 0 ACAAHO CC[NH2+]C[C@H](O)CNC(C)(C)C 2490461 167271518 /nfs/dbraw/zinc/27/15/18/167271518.db2.gz OGEHZSOBFBYBCJ-QMMMGPOBSA-N 1 3 174.288 0.345 50 0 ACAAHO CC[NH2+]C[C@H]1CCN(CC)C1 19091627 167275405 /nfs/dbraw/zinc/27/54/05/167275405.db2.gz JMAGSGRQNWLQKT-SECBINFHSA-N 1 3 156.273 0.938 50 0 in-vitro ACAAHO CCN[C@@H](C)[C@@H]1CC[NH2+]C1 38759477 167284087 /nfs/dbraw/zinc/28/40/87/167284087.db2.gz YAXNZIHOGOMMCQ-JGVFFNPUSA-N 1 3 142.246 0.594 50 0 ACAAHO CCN1CCC[C@H](C[NH2+]C)C1 11888619 167208814 /nfs/dbraw/zinc/20/88/14/167208814.db2.gz CWENJDZQKVBYRM-SECBINFHSA-N 1 3 156.273 0.938 50 0 in-vitro ACAAHO CCOCC[NH2+]C1CCNCC1 38040875 167389481 /nfs/dbraw/zinc/38/94/81/167389481.db2.gz OHBZEENSAQWNQN-UHFFFAOYSA-N 1 3 172.272 0.365 50 0 ACAAHO CC[C@@H](O)CN1CCC([NH3+])CC1 37688252 167534470 /nfs/dbraw/zinc/53/44/70/167534470.db2.gz ZPDWBRRPHYDKFH-SECBINFHSA-N 1 3 172.272 0.180 50 0 in-vitro ACAAHO CN(C)CCCSC(N)=[NH2+] 1845242 167834820 /nfs/dbraw/zinc/83/48/20/167834820.db2.gz OLHQOJYVQUNWPL-UHFFFAOYSA-N 1 3 161.274 0.565 50 0 in-vivo ACAAHO CN(C)C[C@H]1CCC[NH2+]C1 12481213 167841829 /nfs/dbraw/zinc/84/18/29/167841829.db2.gz QOVQVKFKBHWTAA-QMMMGPOBSA-N 1 3 142.246 0.548 50 0 in-vitro ACAAHO C[NH+](C)[C@@H]1CC[C@H]2NCCO[C@H]2C1 238855283 167850528 /nfs/dbraw/zinc/85/05/28/167850528.db2.gz RGHFJEXYVWRXCY-BBBLOLIVSA-N 1 3 184.283 0.458 50 0 ACAAHO CN(C)[C@H]1CC[C@@H]([NH3+])C1 71495212 167852050 /nfs/dbraw/zinc/85/20/50/167852050.db2.gz JKGFHDQYKCAVBW-RQJHMYQMSA-N 1 3 128.219 0.428 50 0 ACAAHO C[NH2+]CCCNC[C@H]1CCCO1 19736967 167994059 /nfs/dbraw/zinc/99/40/59/167994059.db2.gz TVVSDOKIXYZOIS-SECBINFHSA-N 1 3 172.272 0.365 50 0 ACAAHO C[NH2+]C[C@@H](C)CN1CCCC1 19088058 168003656 /nfs/dbraw/zinc/00/36/56/168003656.db2.gz PMTHKDSKDLHJQY-SECBINFHSA-N 1 3 156.273 0.938 50 0 in-vitro ACAAHO CNC[C@@H](C)C[NH+]1CCCC1 19088058 168003659 /nfs/dbraw/zinc/00/36/59/168003659.db2.gz PMTHKDSKDLHJQY-SECBINFHSA-N 1 3 156.273 0.938 50 0 in-vitro ACAAHO CNC[C@@H](O)C[NH+]1CCC(C)CC1 1295996 168005432 /nfs/dbraw/zinc/00/54/32/168005432.db2.gz NCVNCVPNGDRJKL-SNVBAGLBSA-N 1 3 186.299 0.299 50 0 ACAAHO CNC[C@@H]([NH3+])C(C)C 40409051 168005735 /nfs/dbraw/zinc/00/57/35/168005735.db2.gz LMBYDKQMLXSAQC-ZCFIWIBFSA-N 1 3 116.208 0.189 50 0 in-vitro ACAAHO CNC[C@@H]([NH3+])CC(C)C 40409043 168005883 /nfs/dbraw/zinc/00/58/83/168005883.db2.gz RUXHHYJZWCQYGH-ZETCQYMHSA-N 1 3 130.235 0.579 50 0 in-vitro ACAAHO C[NH2+]C[C@@H]1CCN(C)C1(C)C 67425178 168006695 /nfs/dbraw/zinc/00/66/95/168006695.db2.gz WZIIYQYDVDZSFI-QMMMGPOBSA-N 1 3 156.273 0.936 50 0 in-vitro ACAAHO CNC[C@@H]1CC[N@H+](C)C1(C)C 67425178 168006697 /nfs/dbraw/zinc/00/66/97/168006697.db2.gz WZIIYQYDVDZSFI-QMMMGPOBSA-N 1 3 156.273 0.936 50 0 in-vitro ACAAHO CNC[C@@H]1CC[N@@H+](C)C1(C)C 67425178 168006698 /nfs/dbraw/zinc/00/66/98/168006698.db2.gz WZIIYQYDVDZSFI-QMMMGPOBSA-N 1 3 156.273 0.936 50 0 in-vitro ACAAHO C[NH2+]C[C@@H]1CCN(C)C1 4384256 168007436 /nfs/dbraw/zinc/00/74/36/168007436.db2.gz ZLDWGNZSKNMPRQ-ZETCQYMHSA-N 1 3 128.219 0.158 50 0 in-vitro ACAAHO C[NH2+]C[C@@H]1CCCNC1 40409024 168007776 /nfs/dbraw/zinc/00/77/76/168007776.db2.gz CYDMJLIOBYDVSP-ZETCQYMHSA-N 1 3 128.219 0.205 50 0 in-vitro ACAAHO C[NH2+]C[C@@H]1CCN(C(C)C)C1 11891824 168007993 /nfs/dbraw/zinc/00/79/93/168007993.db2.gz IGVKUZDVGAUFDP-VIFPVBQESA-N 1 3 156.273 0.936 50 0 in-vitro ACAAHO CNC[C@@H]1CC[N@@H+](C(C)C)C1 11891824 168007995 /nfs/dbraw/zinc/00/79/95/168007995.db2.gz IGVKUZDVGAUFDP-VIFPVBQESA-N 1 3 156.273 0.936 50 0 in-vitro ACAAHO CNC[C@@H]1CC[N@H+](C(C)C)C1 11891824 168007997 /nfs/dbraw/zinc/00/79/97/168007997.db2.gz IGVKUZDVGAUFDP-VIFPVBQESA-N 1 3 156.273 0.936 50 0 in-vitro ACAAHO C[NH2+]C[C@H](C)CN1CCCC1 19088061 168008903 /nfs/dbraw/zinc/00/89/03/168008903.db2.gz PMTHKDSKDLHJQY-VIFPVBQESA-N 1 3 156.273 0.938 50 0 in-vitro ACAAHO CNC[C@H](C)C[NH+]1CCCC1 19088061 168008906 /nfs/dbraw/zinc/00/89/06/168008906.db2.gz PMTHKDSKDLHJQY-VIFPVBQESA-N 1 3 156.273 0.938 50 0 in-vitro ACAAHO CNC[C@H](O)C[NH+]1CCC(C)CC1 1295998 168010546 /nfs/dbraw/zinc/01/05/46/168010546.db2.gz NCVNCVPNGDRJKL-JTQLQIEISA-N 1 3 186.299 0.299 50 0 ACAAHO CNC[C@H]([NH3+])C(C)C 40409055 168010564 /nfs/dbraw/zinc/01/05/64/168010564.db2.gz LMBYDKQMLXSAQC-LURJTMIESA-N 1 3 116.208 0.189 50 0 in-vitro ACAAHO CNC[C@H]([NH3+])CC(C)C 40409047 168011388 /nfs/dbraw/zinc/01/13/88/168011388.db2.gz RUXHHYJZWCQYGH-SSDOTTSWSA-N 1 3 130.235 0.579 50 0 in-vitro ACAAHO C[NH2+]C[C@H]1CCCNC1 40409028 168012605 /nfs/dbraw/zinc/01/26/05/168012605.db2.gz CYDMJLIOBYDVSP-SSDOTTSWSA-N 1 3 128.219 0.205 50 0 ACAAHO C[NH2+]C[C@H]1CCN(C)C1(C)C 67425180 168013855 /nfs/dbraw/zinc/01/38/55/168013855.db2.gz WZIIYQYDVDZSFI-MRVPVSSYSA-N 1 3 156.273 0.936 50 0 in-vitro ACAAHO CNC[C@H]1CC[N@H+](C)C1(C)C 67425180 168013856 /nfs/dbraw/zinc/01/38/56/168013856.db2.gz WZIIYQYDVDZSFI-MRVPVSSYSA-N 1 3 156.273 0.936 50 0 in-vitro ACAAHO CNC[C@H]1CC[N@@H+](C)C1(C)C 67425180 168013857 /nfs/dbraw/zinc/01/38/57/168013857.db2.gz WZIIYQYDVDZSFI-MRVPVSSYSA-N 1 3 156.273 0.936 50 0 in-vitro ACAAHO C[NH2+]C[C@H]1CCN(C)C1 4384257 168013983 /nfs/dbraw/zinc/01/39/83/168013983.db2.gz ZLDWGNZSKNMPRQ-SSDOTTSWSA-N 1 3 128.219 0.158 50 0 in-vitro ACAAHO C[NH2+]C[C@H]1CCN(C(C)C)C1 2559644 168014211 /nfs/dbraw/zinc/01/42/11/168014211.db2.gz IGVKUZDVGAUFDP-SECBINFHSA-N 1 3 156.273 0.936 50 0 in-vitro ACAAHO CNC[C@H]1CC[N@@H+](C(C)C)C1 2559644 168014213 /nfs/dbraw/zinc/01/42/13/168014213.db2.gz IGVKUZDVGAUFDP-SECBINFHSA-N 1 3 156.273 0.936 50 0 in-vitro ACAAHO CNC[C@H]1CC[N@H+](C(C)C)C1 2559644 168014215 /nfs/dbraw/zinc/01/42/15/168014215.db2.gz IGVKUZDVGAUFDP-SECBINFHSA-N 1 3 156.273 0.936 50 0 in-vitro ACAAHO CNCc1cccc(C[NH2+]C)n1 35822987 168017972 /nfs/dbraw/zinc/01/79/72/168017972.db2.gz CWZCDQKFQRKZKG-UHFFFAOYSA-N 1 3 165.240 0.520 50 0 in-vitro ACAAHO CN[C@@H](C[NH3+])Cc1ccccc1 50269907 168037924 /nfs/dbraw/zinc/03/79/24/168037924.db2.gz JPPCOPVFIUICMR-SNVBAGLBSA-N 1 3 164.252 0.776 50 0 in-vitro ACAAHO C[NH2+][C@@H]1CCCNCC1 82666744 168041436 /nfs/dbraw/zinc/04/14/36/168041436.db2.gz VXWXWODKHSGZQL-SSDOTTSWSA-N 1 3 128.219 0.348 50 0 in-vitro ACAAHO CN[C@@H]1CCC[NH2+]CC1 82666744 168041437 /nfs/dbraw/zinc/04/14/37/168041437.db2.gz VXWXWODKHSGZQL-SSDOTTSWSA-N 1 3 128.219 0.348 50 0 in-vitro ACAAHO C[NH2+][C@@H]1CCN(C2CCN(C)CC2)C1 37267476 168042053 /nfs/dbraw/zinc/04/20/53/168042053.db2.gz YQIZJCYKHRHHDQ-SNVBAGLBSA-N 1 3 197.326 0.374 50 0 in-vitro ACAAHO CN[C@H](C[NH3+])Cc1ccccc1 50269906 168054540 /nfs/dbraw/zinc/05/45/40/168054540.db2.gz JPPCOPVFIUICMR-JTQLQIEISA-N 1 3 164.252 0.776 50 0 in-vitro ACAAHO C[NH2+][C@H]1CCCNCC1 82666745 168057148 /nfs/dbraw/zinc/05/71/48/168057148.db2.gz VXWXWODKHSGZQL-ZETCQYMHSA-N 1 3 128.219 0.348 50 0 in-vitro ACAAHO CN[C@H]1CCC[NH2+]CC1 82666745 168057150 /nfs/dbraw/zinc/05/71/50/168057150.db2.gz VXWXWODKHSGZQL-ZETCQYMHSA-N 1 3 128.219 0.348 50 0 in-vitro ACAAHO C[NH2+][C@H]1CCN(C2CCN(C)CC2)C1 37267478 168057590 /nfs/dbraw/zinc/05/75/90/168057590.db2.gz YQIZJCYKHRHHDQ-JTQLQIEISA-N 1 3 197.326 0.374 50 0 in-vitro ACAAHO COC(=O)CCNCCC[NH+](C)C 2565647 168087585 /nfs/dbraw/zinc/08/75/85/168087585.db2.gz WQKFFWPHFBTKLF-UHFFFAOYSA-N 1 3 188.271 0.091 50 0 ACAAHO COC1CCN(C2CC[NH2+]CC2)CC1 37266416 168145399 /nfs/dbraw/zinc/14/53/99/168145399.db2.gz QYTOCUJJGMOUDF-UHFFFAOYSA-N 1 3 198.310 0.849 50 0 in-vitro ACAAHO COC1CC[NH+](C2CCNCC2)CC1 37266416 168145402 /nfs/dbraw/zinc/14/54/02/168145402.db2.gz QYTOCUJJGMOUDF-UHFFFAOYSA-N 1 3 198.310 0.849 50 0 in-vitro ACAAHO COCCCCN1CCC([NH3+])CC1 44659158 168152198 /nfs/dbraw/zinc/15/21/98/168152198.db2.gz YYBGIHHDOCGDQD-UHFFFAOYSA-N 1 3 186.299 0.836 50 0 ACAAHO COCCC1([NH3+])CCNCC1 98213808 168152879 /nfs/dbraw/zinc/15/28/79/168152879.db2.gz WQFISTGPZJTETQ-UHFFFAOYSA-N 1 3 158.245 0.104 50 0 ACAAHO COCCC[N@H+](C)C1CCNCC1 34928834 168154017 /nfs/dbraw/zinc/15/40/17/168154017.db2.gz IMJQAFDJHRCDGP-UHFFFAOYSA-N 1 3 186.299 0.707 50 0 ACAAHO COCCC[N@@H+](C)C1CCNCC1 34928834 168154018 /nfs/dbraw/zinc/15/40/18/168154018.db2.gz IMJQAFDJHRCDGP-UHFFFAOYSA-N 1 3 186.299 0.707 50 0 ACAAHO COCCCN(C)C1CC[NH2+]CC1 34928834 168154020 /nfs/dbraw/zinc/15/40/20/168154020.db2.gz IMJQAFDJHRCDGP-UHFFFAOYSA-N 1 3 186.299 0.707 50 0 ACAAHO COCCCN1CCC([NH3+])CC1 34974470 168154089 /nfs/dbraw/zinc/15/40/89/168154089.db2.gz HIXAJGFVNMKLML-UHFFFAOYSA-N 1 3 172.272 0.446 50 0 in-vitro ACAAHO COCCC[N@@H+]1CCCNCC1 37753353 168154469 /nfs/dbraw/zinc/15/44/69/168154469.db2.gz BUTYSDZRDMSIAZ-UHFFFAOYSA-N 1 3 172.272 0.318 50 0 in-vitro ACAAHO COCCC[N@H+]1CCCNCC1 37753353 168154470 /nfs/dbraw/zinc/15/44/70/168154470.db2.gz BUTYSDZRDMSIAZ-UHFFFAOYSA-N 1 3 172.272 0.318 50 0 in-vitro ACAAHO COCCC[N@@H+]1CC[C@H](CN)C1 54956845 168154597 /nfs/dbraw/zinc/15/45/97/168154597.db2.gz FURWGAXOMMXUJR-SECBINFHSA-N 1 3 172.272 0.304 50 0 in-vitro ACAAHO COCCC[N@H+]1CC[C@H](CN)C1 54956845 168154598 /nfs/dbraw/zinc/15/45/98/168154598.db2.gz FURWGAXOMMXUJR-SECBINFHSA-N 1 3 172.272 0.304 50 0 in-vitro ACAAHO COCCCN1CC[C@H](C[NH3+])C1 54956845 168154599 /nfs/dbraw/zinc/15/45/99/168154599.db2.gz FURWGAXOMMXUJR-SECBINFHSA-N 1 3 172.272 0.304 50 0 in-vitro ACAAHO COCCC[N@@H+]1CC[C@@H](CN)C1 54956847 168154914 /nfs/dbraw/zinc/15/49/14/168154914.db2.gz FURWGAXOMMXUJR-VIFPVBQESA-N 1 3 172.272 0.304 50 0 in-vitro ACAAHO COCCC[N@H+]1CC[C@@H](CN)C1 54956847 168154915 /nfs/dbraw/zinc/15/49/15/168154915.db2.gz FURWGAXOMMXUJR-VIFPVBQESA-N 1 3 172.272 0.304 50 0 in-vitro ACAAHO COCCCN1CC[C@@H](C[NH3+])C1 54956847 168154918 /nfs/dbraw/zinc/15/49/18/168154918.db2.gz FURWGAXOMMXUJR-VIFPVBQESA-N 1 3 172.272 0.304 50 0 in-vitro ACAAHO COCCN1CCC[C@@H]([C@H](C)[NH3+])C1 82645416 168161043 /nfs/dbraw/zinc/16/10/43/168161043.db2.gz FONBDIUFZYWWLH-VHSXEESVSA-N 1 3 186.299 0.692 50 0 in-vitro ACAAHO COCCN1CCC[C@@H](C[NH3+])C1 19088920 168161778 /nfs/dbraw/zinc/16/17/78/168161778.db2.gz RNIOWKZBHNSSMI-VIFPVBQESA-N 1 3 172.272 0.304 50 0 in-vitro ACAAHO COCCN1CCC[C@H](C[NH3+])C1 19088922 168161865 /nfs/dbraw/zinc/16/18/65/168161865.db2.gz RNIOWKZBHNSSMI-SECBINFHSA-N 1 3 172.272 0.304 50 0 in-vitro ACAAHO COCCN1CCC[C@@H]([C@@H](C)[NH3+])C1 82645418 168162057 /nfs/dbraw/zinc/16/20/57/168162057.db2.gz FONBDIUFZYWWLH-NXEZZACHSA-N 1 3 186.299 0.692 50 0 in-vitro ACAAHO COCCN1CCC[C@H]([C@H](C)[NH3+])C1 82645420 168163306 /nfs/dbraw/zinc/16/33/06/168163306.db2.gz FONBDIUFZYWWLH-UWVGGRQHSA-N 1 3 186.299 0.692 50 0 in-vitro ACAAHO COCCN1CCC[C@H]([C@@H](C)[NH3+])C1 82645422 168163925 /nfs/dbraw/zinc/16/39/25/168163925.db2.gz FONBDIUFZYWWLH-ZJUUUORDSA-N 1 3 186.299 0.692 50 0 in-vitro ACAAHO COC[C@@H](C)N1CCC([NH3+])CC1 19507353 168181398 /nfs/dbraw/zinc/18/13/98/168181398.db2.gz RPRSJVRCTPJZHO-MRVPVSSYSA-N 1 3 172.272 0.444 50 0 ACAAHO COC[C@H](C)N1CCC([NH3+])CC1 19507355 168187094 /nfs/dbraw/zinc/18/70/94/168187094.db2.gz RPRSJVRCTPJZHO-QMMMGPOBSA-N 1 3 172.272 0.444 50 0 ACAAHO COc1cccc(C[NH2+]CCN)c1 38973130 168270057 /nfs/dbraw/zinc/27/00/57/168270057.db2.gz UIENRTVFLWKWJO-UHFFFAOYSA-N 1 3 180.251 0.744 50 0 ACAAHO CSCC[C@H](N)C[NH3+] 33882232 168302993 /nfs/dbraw/zinc/30/29/93/168302993.db2.gz JCPJXANXGBPYRU-YFKPBYRVSA-N 1 3 134.248 0.026 50 0 in-vitro ACAAHO C[C@@H](C1CC[NH2+]CC1)N1CCOCC1 19088546 168331606 /nfs/dbraw/zinc/33/16/06/168331606.db2.gz GUDPYLAMWCTVNN-JTQLQIEISA-N 1 3 198.310 0.707 50 0 in-vitro ACAAHO C[C@@H](CC[NH3+])N(C)C 19091972 168337159 /nfs/dbraw/zinc/33/71/59/168337159.db2.gz HMNAAVUZNWPXDC-LURJTMIESA-N 1 3 116.208 0.285 50 0 in-vitro ACAAHO C[C@@H](CCN)[NH+]1CCCC1 19673612 168337893 /nfs/dbraw/zinc/33/78/93/168337893.db2.gz SPZQIRUEJFYSEQ-QMMMGPOBSA-N 1 3 142.246 0.820 50 0 in-vitro ACAAHO C[C@@H](CC[NH+](C)C)N(C)C 404465 168338036 /nfs/dbraw/zinc/33/80/36/168338036.db2.gz AXFVIWBTKYFOCY-QMMMGPOBSA-N 1 3 144.262 0.888 50 0 ACAAHO C[C@@H](CN(C)C)[C@@H](C)[NH3+] 39077798 168341565 /nfs/dbraw/zinc/34/15/65/168341565.db2.gz RCXMEKRBMUREKV-NKWVEPMBSA-N 1 3 130.235 0.531 50 0 ACAAHO C[C@@H](C[NH3+])CN(C)C 6020724 168343639 /nfs/dbraw/zinc/34/36/39/168343639.db2.gz DAMJSIMZZSEQRD-LURJTMIESA-N 1 3 116.208 0.143 50 0 in-vitro ACAAHO C[C@@H](CN)C[NH+]1CCCC1 11804609 168343680 /nfs/dbraw/zinc/34/36/80/168343680.db2.gz UOJULWGNCNKVHI-QMMMGPOBSA-N 1 3 142.246 0.677 50 0 ACAAHO C[C@@H](C[NH3+])N1CCCC1 19735763 168344933 /nfs/dbraw/zinc/34/49/33/168344933.db2.gz GUHQLUWDOMXRGQ-ZETCQYMHSA-N 1 3 128.219 0.429 50 0 in-vitro ACAAHO C[C@@H](CN)[C@H]1CCC[N@@H+]1C 82028004 168345355 /nfs/dbraw/zinc/34/53/55/168345355.db2.gz BDFFLNPSIJVLES-JGVFFNPUSA-N 1 3 142.246 0.675 50 0 in-vitro ACAAHO C[C@@H](CN)[C@H]1CCC[N@H+]1C 82028004 168345356 /nfs/dbraw/zinc/34/53/56/168345356.db2.gz BDFFLNPSIJVLES-JGVFFNPUSA-N 1 3 142.246 0.675 50 0 in-vitro ACAAHO C[C@@H](CN)[C@@H]1CCC[N@@H+]1C 82028002 168345666 /nfs/dbraw/zinc/34/56/66/168345666.db2.gz BDFFLNPSIJVLES-YUMQZZPRSA-N 1 3 142.246 0.675 50 0 in-vitro ACAAHO C[C@@H](CN)[C@@H]1CCC[N@H+]1C 82028002 168345667 /nfs/dbraw/zinc/34/56/67/168345667.db2.gz BDFFLNPSIJVLES-YUMQZZPRSA-N 1 3 142.246 0.675 50 0 in-vitro ACAAHO C[C@@H]([NH3+])C1=CCN(C)CC1 95347905 168360169 /nfs/dbraw/zinc/36/01/69/168360169.db2.gz FGXZEDMDGLAUPT-SSDOTTSWSA-N 1 3 140.230 0.596 50 0 in-vitro ACAAHO C[C@@H]([NH3+])C(C)(C)CN(C)C 71372464 168360567 /nfs/dbraw/zinc/36/05/67/168360567.db2.gz ICEDGCVQOZKTIH-SSDOTTSWSA-N 1 3 144.262 0.921 50 0 in-vitro ACAAHO C[C@@H]([NH3+])CCN(C)C 19260047 168361551 /nfs/dbraw/zinc/36/15/51/168361551.db2.gz XFBCIULBTBLLOK-ZCFIWIBFSA-N 1 3 116.208 0.285 50 0 in-vitro ACAAHO C[C@@H](N)C[NH+]1CCCCC1 19358818 168362801 /nfs/dbraw/zinc/36/28/01/168362801.db2.gz ZFDABCDCTKLGOK-MRVPVSSYSA-N 1 3 142.246 0.820 50 0 in-vitro ACAAHO C[C@@H]([NH3+])[C@@H]1CCCCN1 34927093 168366239 /nfs/dbraw/zinc/36/62/39/168366239.db2.gz JBZRHQMTFCUHPD-RQJHMYQMSA-N 1 3 128.219 0.476 50 0 ACAAHO C[C@@H](N)[C@@H]1CCC[NH2+]C1 82645587 168367696 /nfs/dbraw/zinc/36/76/96/168367696.db2.gz KVDCUZAVCKTODV-RNFRBKRXSA-N 1 3 128.219 0.333 50 0 ACAAHO C[C@@H]([NH3+])[C@@H]1CCCNC1 82645587 168367697 /nfs/dbraw/zinc/36/76/97/168367697.db2.gz KVDCUZAVCKTODV-RNFRBKRXSA-N 1 3 128.219 0.333 50 0 ACAAHO C[C@@H]([NH3+])[C@H](C)CN(C)C 39077799 168367788 /nfs/dbraw/zinc/36/77/88/168367788.db2.gz RCXMEKRBMUREKV-RNFRBKRXSA-N 1 3 130.235 0.531 50 0 ACAAHO C[C@@H](N)[C@H]1CCC[NH2+]C1 82645589 168368418 /nfs/dbraw/zinc/36/84/18/168368418.db2.gz KVDCUZAVCKTODV-RQJHMYQMSA-N 1 3 128.219 0.333 50 0 ACAAHO C[C@@H]([NH3+])[C@H]1CCCNC1 82645589 168368419 /nfs/dbraw/zinc/36/84/19/168368419.db2.gz KVDCUZAVCKTODV-RQJHMYQMSA-N 1 3 128.219 0.333 50 0 ACAAHO C[C@@H]([NH3+])[C@H]1CCCCN1 34927095 168369020 /nfs/dbraw/zinc/36/90/20/168369020.db2.gz JBZRHQMTFCUHPD-RNFRBKRXSA-N 1 3 128.219 0.476 50 0 ACAAHO C[C@@H](O)CN(C)C1CC[NH2+]CC1 37688242 168392257 /nfs/dbraw/zinc/39/22/57/168392257.db2.gz QTSRPCVMANIMGS-MRVPVSSYSA-N 1 3 172.272 0.051 50 0 in-vitro ACAAHO C[C@@H](O)C[N@H+](C)C1CCNCC1 37688242 168392259 /nfs/dbraw/zinc/39/22/59/168392259.db2.gz QTSRPCVMANIMGS-MRVPVSSYSA-N 1 3 172.272 0.051 50 0 in-vitro ACAAHO C[C@@H](O)C[N@@H+](C)C1CCNCC1 37688242 168392262 /nfs/dbraw/zinc/39/22/62/168392262.db2.gz QTSRPCVMANIMGS-MRVPVSSYSA-N 1 3 172.272 0.051 50 0 in-vitro ACAAHO C[C@@](N)(C[NH3+])C1CC1 35676908 168496510 /nfs/dbraw/zinc/49/65/10/168496510.db2.gz JXECWUINHWCLRW-ZCFIWIBFSA-N 1 3 114.192 0.073 50 0 in-vitro ACAAHO C[C@H]([NH3+])[C@H](C)CN(C)C 39077801 168553966 /nfs/dbraw/zinc/55/39/66/168553966.db2.gz RCXMEKRBMUREKV-RQJHMYQMSA-N 1 3 130.235 0.531 50 0 ACAAHO [NH3+]C[C@H]1CCN(C2CC2)C1 11891196 169216586 /nfs/dbraw/zinc/21/65/86/169216586.db2.gz SEWUODUTOWYMCK-SSDOTTSWSA-N 1 3 140.230 0.429 50 0 in-vitro ACAAHO NC[C@H]1CC[N@@H+](C2CC2)C1 11891196 169216587 /nfs/dbraw/zinc/21/65/87/169216587.db2.gz SEWUODUTOWYMCK-SSDOTTSWSA-N 1 3 140.230 0.429 50 0 in-vitro ACAAHO NC[C@H]1CC[N@H+](C2CC2)C1 11891196 169216588 /nfs/dbraw/zinc/21/65/88/169216588.db2.gz SEWUODUTOWYMCK-SSDOTTSWSA-N 1 3 140.230 0.429 50 0 in-vitro ACAAHO NC[C@H]1CCC[C@H]1[NH3+] 1726311 169216630 /nfs/dbraw/zinc/21/66/30/169216630.db2.gz SRGQQZYVZFJYHJ-PHDIDXHHSA-N 1 3 114.192 0.073 50 0 ACAAHO NC(=[NH2+])CCN1CCCCC1 4202662 169136383 /nfs/dbraw/zinc/13/63/83/169136383.db2.gz JFFMPMCFNAYONM-UHFFFAOYSA-N 1 3 155.245 0.798 50 0 in-vitro ACAAHO N=C(NC(N)=[NH2+])Nc1ccccc1 14951244 169137554 /nfs/dbraw/zinc/13/75/54/169137554.db2.gz CUQCMXFWIMOWRP-UHFFFAOYSA-N 1 3 177.211 0.516 50 0 in-vitro ACAAHO N=C(NC(N)=[NH2+])Nc1ccc(F)cc1 5785456 169138266 /nfs/dbraw/zinc/13/82/66/169138266.db2.gz NOLAUIXZGNESCX-UHFFFAOYSA-N 1 3 195.201 0.655 50 0 in-vitro ACAAHO NC(=[NH2+])NCCN1CCCCCCC1 1530648 169138425 /nfs/dbraw/zinc/13/84/25/169138425.db2.gz ACGDKVXYNVEAGU-UHFFFAOYSA-N 1 3 198.314 0.736 50 0 world ACAAHO NCc1cccc(C(N)=[NH2+])c1 2549343 169141250 /nfs/dbraw/zinc/14/12/50/169141250.db2.gz IXEKVJHHZCSSAI-UHFFFAOYSA-N 1 3 149.197 0.429 50 0 in-vitro ACAAHO NC[C@H]1C[C@H]2CCCC[N@@H+]2C1 101419550 169216836 /nfs/dbraw/zinc/21/68/36/169216836.db2.gz XIGLLLYLIZSLNU-RKDXNWHRSA-N 1 3 154.257 0.820 50 0 in-vitro ACAAHO NC[C@H]1C[C@H]2CCCC[N@H+]2C1 101419550 169216838 /nfs/dbraw/zinc/21/68/38/169216838.db2.gz XIGLLLYLIZSLNU-RKDXNWHRSA-N 1 3 154.257 0.820 50 0 in-vitro ACAAHO NC1CC([NH+]2CCCC2)C1 78725011 169172075 /nfs/dbraw/zinc/17/20/75/169172075.db2.gz SDCMTTFEMUUERF-UHFFFAOYSA-N 1 3 140.230 0.572 50 0 ACAAHO [NH3+]C1CC(N2CCCC2)C1 78725011 169172077 /nfs/dbraw/zinc/17/20/77/169172077.db2.gz SDCMTTFEMUUERF-UHFFFAOYSA-N 1 3 140.230 0.572 50 0 ACAAHO [NH3+]C1CC(N2CCCCC2)C1 83119970 169172653 /nfs/dbraw/zinc/17/26/53/169172653.db2.gz CPCFYUJKIUDIFA-UHFFFAOYSA-N 1 3 154.257 0.962 50 0 ACAAHO NC1CC([NH+]2CCCCC2)C1 83119970 169172654 /nfs/dbraw/zinc/17/26/54/169172654.db2.gz CPCFYUJKIUDIFA-UHFFFAOYSA-N 1 3 154.257 0.962 50 0 ACAAHO [NH3+]C1CCC(N2CCOCC2)CC1 36532633 169172727 /nfs/dbraw/zinc/17/27/27/169172727.db2.gz USUNCAQFNNEGBQ-UHFFFAOYSA-N 1 3 184.283 0.589 50 0 ACAAHO NCCC12CCC[NH+]1CCC2 34478846 169179368 /nfs/dbraw/zinc/17/93/68/169179368.db2.gz GSROTWURVBARHL-UHFFFAOYSA-N 1 3 154.257 0.964 50 0 in-vitro ACAAHO NCCC[NH+]1CCCCC1 1733260 169181777 /nfs/dbraw/zinc/18/17/77/169181777.db2.gz JMUCXULQKPWSTJ-UHFFFAOYSA-N 1 3 142.246 0.821 50 0 ACAAHO [NH3+]CCCN1CCCCC1 1733260 169181779 /nfs/dbraw/zinc/18/17/79/169181779.db2.gz JMUCXULQKPWSTJ-UHFFFAOYSA-N 1 3 142.246 0.821 50 0 ACAAHO NCCC[NH+]1CCCC1 1580145 169181832 /nfs/dbraw/zinc/18/18/32/169181832.db2.gz VPBWZBGZWHDNKL-UHFFFAOYSA-N 1 3 128.219 0.431 50 0 in-vitro ACAAHO [NH3+]CCCN1CCCC[C@@H]1CO 6855179 169181941 /nfs/dbraw/zinc/18/19/41/169181941.db2.gz XVLFXZIUUXPZHR-SECBINFHSA-N 1 3 172.272 0.182 50 0 in-vitro ACAAHO NCCC[N@@H+]1CCC[C@@H](CO)C1 6855294 169182479 /nfs/dbraw/zinc/18/24/79/169182479.db2.gz LEGYMQGRRTXEDZ-SECBINFHSA-N 1 3 172.272 0.040 50 0 in-vitro ACAAHO NCCC[N@H+]1CCC[C@@H](CO)C1 6855294 169182480 /nfs/dbraw/zinc/18/24/80/169182480.db2.gz LEGYMQGRRTXEDZ-SECBINFHSA-N 1 3 172.272 0.040 50 0 in-vitro ACAAHO [NH3+]CCCN1CCCC[C@H]1CO 6855176 169182488 /nfs/dbraw/zinc/18/24/88/169182488.db2.gz XVLFXZIUUXPZHR-VIFPVBQESA-N 1 3 172.272 0.182 50 0 in-vitro ACAAHO [NH3+]CCCN1CCC(CO)CC1 11953146 169182513 /nfs/dbraw/zinc/18/25/13/169182513.db2.gz PPNKMBNATNQODW-UHFFFAOYSA-N 1 3 172.272 0.040 50 0 in-vitro ACAAHO [NH3+]CCCCNCc1ccccn1 37715097 169182741 /nfs/dbraw/zinc/18/27/41/169182741.db2.gz MPQPYZYPJBRNNC-UHFFFAOYSA-N 1 3 179.267 0.910 50 0 ACAAHO [NH3+]CCCN1CCC1 34469126 169182807 /nfs/dbraw/zinc/18/28/07/169182807.db2.gz YFZGXSSOURPKGL-UHFFFAOYSA-N 1 3 114.192 0.041 50 0 in-vitro ACAAHO NCCC[N@@H+]1CCC[C@H](CO)C1 6855271 169182858 /nfs/dbraw/zinc/18/28/58/169182858.db2.gz LEGYMQGRRTXEDZ-VIFPVBQESA-N 1 3 172.272 0.040 50 0 in-vitro ACAAHO NCCC[N@H+]1CCC[C@H](CO)C1 6855271 169182859 /nfs/dbraw/zinc/18/28/59/169182859.db2.gz LEGYMQGRRTXEDZ-VIFPVBQESA-N 1 3 172.272 0.040 50 0 in-vitro ACAAHO [NH3+]CCCN1CC=CC1 100653408 169182991 /nfs/dbraw/zinc/18/29/91/169182991.db2.gz UKMYYCBNKLQIPH-UHFFFAOYSA-N 1 3 126.203 0.207 50 0 in-vitro ACAAHO [NH3+]CCCNC[C@H]1CCCO1 19736908 169183281 /nfs/dbraw/zinc/18/32/81/169183281.db2.gz FRHMZKCHHVUGRD-MRVPVSSYSA-N 1 3 158.245 0.104 50 0 ACAAHO NCCC[NH2+]C[C@H]1CCCO1 19736908 169183283 /nfs/dbraw/zinc/18/32/83/169183283.db2.gz FRHMZKCHHVUGRD-MRVPVSSYSA-N 1 3 158.245 0.104 50 0 ACAAHO [NH3+]CCCNc1ccncc1 19435102 169184013 /nfs/dbraw/zinc/18/40/13/169184013.db2.gz CAJZWZJZDWIWJT-UHFFFAOYSA-N 1 3 151.213 0.842 50 0 in-vitro ACAAHO [NH3+]CCCNC[C@@H]1CCCO1 19736907 169184132 /nfs/dbraw/zinc/18/41/32/169184132.db2.gz FRHMZKCHHVUGRD-QMMMGPOBSA-N 1 3 158.245 0.104 50 0 ACAAHO NCCC[NH2+]C[C@@H]1CCCO1 19736907 169184133 /nfs/dbraw/zinc/18/41/33/169184133.db2.gz FRHMZKCHHVUGRD-QMMMGPOBSA-N 1 3 158.245 0.104 50 0 ACAAHO N[C@H](CCC[NH3+])c1ccccn1 6732094 169185057 /nfs/dbraw/zinc/18/50/57/169185057.db2.gz JPEKECSPVXJPOL-MRVPVSSYSA-N 1 3 165.240 0.820 50 0 ACAAHO N[C@@H](CCC[NH3+])c1ccccn1 6732095 169185323 /nfs/dbraw/zinc/18/53/23/169185323.db2.gz JPEKECSPVXJPOL-QMMMGPOBSA-N 1 3 165.240 0.820 50 0 ACAAHO [NH3+]CCNc1ccncc1 15443014 169189329 /nfs/dbraw/zinc/18/93/29/169189329.db2.gz HWVWEGOXLGPYDB-UHFFFAOYSA-N 1 3 137.186 0.452 50 0 in-vitro ACAAHO NCC[NH2+]CCN1CCCCC1 22027818 169189625 /nfs/dbraw/zinc/18/96/25/169189625.db2.gz QOAHNQKCWITUJK-UHFFFAOYSA-N 1 3 171.288 0.021 50 0 ACAAHO [NH3+]CCNCCc1ccccc1 19365519 169190131 /nfs/dbraw/zinc/19/01/31/169190131.db2.gz CPCHVLBDLZEKTD-UHFFFAOYSA-N 1 3 164.252 0.777 50 0 ACAAHO NCC[NH2+]CCN1CCCCCC1 49474821 169190750 /nfs/dbraw/zinc/19/07/50/169190750.db2.gz MIWYRODJVLGMCR-UHFFFAOYSA-N 1 3 185.315 0.411 50 0 ACAAHO NCC[NH2+]Cc1ccc(F)cc1 19732671 169190987 /nfs/dbraw/zinc/19/09/87/169190987.db2.gz LTXQTRFSFVWMJB-UHFFFAOYSA-N 1 3 168.215 0.874 50 0 ACAAHO NCC[C@@H]1CCC[NH2+]1 13885583 169193662 /nfs/dbraw/zinc/19/36/62/169193662.db2.gz MCULVESJRLLZOP-LURJTMIESA-N 1 3 114.192 0.087 50 0 ACAAHO NCC[C@H]1CCC[NH2+]1 3786629 169195508 /nfs/dbraw/zinc/19/55/08/169195508.db2.gz MCULVESJRLLZOP-ZCFIWIBFSA-N 1 3 114.192 0.087 50 0 ACAAHO N[C@H](C[NH3+])C1CCC1 82707479 169203102 /nfs/dbraw/zinc/20/31/02/169203102.db2.gz SVDZLAYWEAZOOK-ZCFIWIBFSA-N 1 3 114.192 0.073 50 0 in-vitro ACAAHO N[C@H](C[NH3+])C1CCCCC1 35677023 169203427 /nfs/dbraw/zinc/20/34/27/169203427.db2.gz ZGITYUSQHMGSRF-MRVPVSSYSA-N 1 3 142.246 0.853 50 0 in-vitro ACAAHO N[C@H](C[NH3+])C1CCCC1 44471946 169204050 /nfs/dbraw/zinc/20/40/50/169204050.db2.gz XTMAWRIDJLIMJT-SSDOTTSWSA-N 1 3 128.219 0.463 50 0 in-vitro ACAAHO [NH3+]C[C@@H](O)CNCCc1ccccc1 3683767 169204868 /nfs/dbraw/zinc/20/48/68/169204868.db2.gz AXDFSDRNUWNIJC-LLVKDONJSA-N 1 3 194.278 0.138 50 0 ACAAHO NC[C@@H]1CCCC[C@@H]1[NH3+] 5842565 169206097 /nfs/dbraw/zinc/20/60/97/169206097.db2.gz ZUYYQGFCSKJGDO-BQBZGAKWSA-N 1 3 128.219 0.463 50 0 in-vitro ACAAHO NC[C@@H]1CC=CC[C@@H]1[NH3+] 32098938 169206542 /nfs/dbraw/zinc/20/65/42/169206542.db2.gz JDSRZTSRTLZLQW-BQBZGAKWSA-N 1 3 126.203 0.239 50 0 in-vitro ACAAHO NC[C@@H]1CCCC[NH2+]C1 39351810 169206561 /nfs/dbraw/zinc/20/65/61/169206561.db2.gz WZBNHSASADXESL-ZETCQYMHSA-N 1 3 128.219 0.335 50 0 in-vitro ACAAHO [NH3+]C[C@@H]1CCN(C2CC2)C1 11891193 169207985 /nfs/dbraw/zinc/20/79/85/169207985.db2.gz SEWUODUTOWYMCK-ZETCQYMHSA-N 1 3 140.230 0.429 50 0 in-vitro ACAAHO NC[C@@H]1CC[N@@H+](C2CC2)C1 11891193 169207987 /nfs/dbraw/zinc/20/79/87/169207987.db2.gz SEWUODUTOWYMCK-ZETCQYMHSA-N 1 3 140.230 0.429 50 0 in-vitro ACAAHO NC[C@@H]1CC[N@H+](C2CC2)C1 11891193 169207988 /nfs/dbraw/zinc/20/79/88/169207988.db2.gz SEWUODUTOWYMCK-ZETCQYMHSA-N 1 3 140.230 0.429 50 0 in-vitro ACAAHO NC[C@@H]1CCCC[C@H]1[NH3+] 5843214 169208284 /nfs/dbraw/zinc/20/82/84/169208284.db2.gz ZUYYQGFCSKJGDO-NKWVEPMBSA-N 1 3 128.219 0.463 50 0 in-vitro ACAAHO NC[C@@H]1CCC[C@@H]1[NH3+] 1726308 169208402 /nfs/dbraw/zinc/20/84/02/169208402.db2.gz SRGQQZYVZFJYHJ-WDSKDSINSA-N 1 3 114.192 0.073 50 0 ACAAHO NC[C@@H]1CCC[C@H]1[NH3+] 1726309 169208785 /nfs/dbraw/zinc/20/87/85/169208785.db2.gz SRGQQZYVZFJYHJ-NTSWFWBYSA-N 1 3 114.192 0.073 50 0 ACAAHO NC[C@@H]1CCC[N@@H+](C2CCOCC2)C1 44528005 169208812 /nfs/dbraw/zinc/20/88/12/169208812.db2.gz BWICHFBSFLKTIW-JTQLQIEISA-N 1 3 198.310 0.836 50 0 ACAAHO NC[C@@H]1CCC[N@H+](C2CCOCC2)C1 44528005 169208813 /nfs/dbraw/zinc/20/88/13/169208813.db2.gz BWICHFBSFLKTIW-JTQLQIEISA-N 1 3 198.310 0.836 50 0 ACAAHO [NH3+]C[C@@H]1CCCN(C2CCOCC2)C1 44528005 169208815 /nfs/dbraw/zinc/20/88/15/169208815.db2.gz BWICHFBSFLKTIW-JTQLQIEISA-N 1 3 198.310 0.836 50 0 ACAAHO NC[C@@H]1C[NH+]2CCC1CC2 37245636 169209441 /nfs/dbraw/zinc/20/94/41/169209441.db2.gz NLSCFLSNWRVGLP-MRVPVSSYSA-N 1 3 140.230 0.287 50 0 in-vitro ACAAHO [NH3+]C[C@@H]1CN2CCC1CC2 37245636 169209443 /nfs/dbraw/zinc/20/94/43/169209443.db2.gz NLSCFLSNWRVGLP-MRVPVSSYSA-N 1 3 140.230 0.287 50 0 in-vitro ACAAHO NC[C@@H]1C[C@@H]2CCCC[N@@H+]2C1 68575818 169210548 /nfs/dbraw/zinc/21/05/48/169210548.db2.gz XIGLLLYLIZSLNU-IUCAKERBSA-N 1 3 154.257 0.820 50 0 in-vitro ACAAHO NC[C@@H]1C[C@@H]2CCCC[N@H+]2C1 68575818 169210549 /nfs/dbraw/zinc/21/05/49/169210549.db2.gz XIGLLLYLIZSLNU-IUCAKERBSA-N 1 3 154.257 0.820 50 0 in-vitro ACAAHO NC[C@@H]1C[C@H]2CCCC[N@@H+]2C1 101419546 169210632 /nfs/dbraw/zinc/21/06/32/169210632.db2.gz XIGLLLYLIZSLNU-DTWKUNHWSA-N 1 3 154.257 0.820 50 0 in-vitro ACAAHO NC[C@@H]1C[C@H]2CCCC[N@H+]2C1 101419546 169210634 /nfs/dbraw/zinc/21/06/34/169210634.db2.gz XIGLLLYLIZSLNU-DTWKUNHWSA-N 1 3 154.257 0.820 50 0 in-vitro ACAAHO NC[C@@H]1Cc2ccccc2C[NH2+]1 21984747 169210790 /nfs/dbraw/zinc/21/07/90/169210790.db2.gz QQDYNQIMTRERLH-JTQLQIEISA-N 1 3 162.236 0.660 50 0 ACAAHO N[C@@H](C[NH3+])C1CCCC1 44471949 169211468 /nfs/dbraw/zinc/21/14/68/169211468.db2.gz XTMAWRIDJLIMJT-ZETCQYMHSA-N 1 3 128.219 0.463 50 0 in-vitro ACAAHO N[C@@H](C[NH3+])C1CCC1 82707480 169211649 /nfs/dbraw/zinc/21/16/49/169211649.db2.gz SVDZLAYWEAZOOK-LURJTMIESA-N 1 3 114.192 0.073 50 0 in-vitro ACAAHO N[C@@H](C[NH3+])C1CCCCC1 35677024 169212136 /nfs/dbraw/zinc/21/21/36/169212136.db2.gz ZGITYUSQHMGSRF-QMMMGPOBSA-N 1 3 142.246 0.853 50 0 in-vitro ACAAHO [NH3+]C[C@H](O)CNCCc1ccccc1 2468873 169212470 /nfs/dbraw/zinc/21/24/70/169212470.db2.gz AXDFSDRNUWNIJC-NSHDSACASA-N 1 3 194.278 0.138 50 0 ACAAHO NC[C@H]1CCCC[C@@H]1[NH3+] 5842663 169214744 /nfs/dbraw/zinc/21/47/44/169214744.db2.gz ZUYYQGFCSKJGDO-RQJHMYQMSA-N 1 3 128.219 0.463 50 0 in-vitro ACAAHO NC[C@H]1CCC[N@@H+](C2CCOCC2)C1 44528004 169214764 /nfs/dbraw/zinc/21/47/64/169214764.db2.gz BWICHFBSFLKTIW-SNVBAGLBSA-N 1 3 198.310 0.836 50 0 ACAAHO NC[C@H]1CCC[N@H+](C2CCOCC2)C1 44528004 169214766 /nfs/dbraw/zinc/21/47/66/169214766.db2.gz BWICHFBSFLKTIW-SNVBAGLBSA-N 1 3 198.310 0.836 50 0 ACAAHO [NH3+]C[C@H]1CCCN(C2CCOCC2)C1 44528004 169214767 /nfs/dbraw/zinc/21/47/67/169214767.db2.gz BWICHFBSFLKTIW-SNVBAGLBSA-N 1 3 198.310 0.836 50 0 ACAAHO NC[C@H]1CCCC[C@H]1[NH3+] 5843329 169214893 /nfs/dbraw/zinc/21/48/93/169214893.db2.gz ZUYYQGFCSKJGDO-RNFRBKRXSA-N 1 3 128.219 0.463 50 0 in-vitro ACAAHO NC[C@H]1CCCC[NH2+]C1 39351811 169215032 /nfs/dbraw/zinc/21/50/32/169215032.db2.gz WZBNHSASADXESL-SSDOTTSWSA-N 1 3 128.219 0.335 50 0 in-vitro ACAAHO NC[C@H]1CCC[C@@H]1[NH3+] 1726310 169215786 /nfs/dbraw/zinc/21/57/86/169215786.db2.gz SRGQQZYVZFJYHJ-RITPCOANSA-N 1 3 114.192 0.073 50 0 ACAAHO NCc1ccc(C[NH3+])cc1F 50285696 169221676 /nfs/dbraw/zinc/22/16/76/169221676.db2.gz WTBVROLKSYLUAV-UHFFFAOYSA-N 1 3 154.188 0.743 50 0 in-vitro ACAAHO N[C@@H]1CCC[NH2+]CC1 6691891 169252345 /nfs/dbraw/zinc/25/23/45/169252345.db2.gz ZRNRPJNPCUSWGU-ZCFIWIBFSA-N 1 3 114.192 0.087 50 0 in-vitro ACAAHO [NH3+][C@@H]1CCCNCC1 6691891 169252347 /nfs/dbraw/zinc/25/23/47/169252347.db2.gz ZRNRPJNPCUSWGU-ZCFIWIBFSA-N 1 3 114.192 0.087 50 0 in-vitro ACAAHO N[C@@H]1CCC[N@@H+]2CCCC[C@@H]12 75541976 169252580 /nfs/dbraw/zinc/25/25/80/169252580.db2.gz SHDAASRRPFQHIB-BDAKNGLRSA-N 1 3 154.257 0.962 50 0 in-vitro ACAAHO N[C@@H]1CCC[N@H+]2CCCC[C@@H]12 75541976 169252581 /nfs/dbraw/zinc/25/25/81/169252581.db2.gz SHDAASRRPFQHIB-BDAKNGLRSA-N 1 3 154.257 0.962 50 0 in-vitro ACAAHO N[C@@H]1CCC[C@@H]1[NH+]1CCC(O)CC1 40431190 169253078 /nfs/dbraw/zinc/25/30/78/169253078.db2.gz YLYKJTJBPJRUIL-ZJUUUORDSA-N 1 3 184.283 0.323 50 0 ACAAHO N[C@@H]1CCC[C@H]1[NH+]1CCC(O)CC1 40431186 169253224 /nfs/dbraw/zinc/25/32/24/169253224.db2.gz YLYKJTJBPJRUIL-NXEZZACHSA-N 1 3 184.283 0.323 50 0 ACAAHO [NH3+][C@@H]1CCN(CC2CCC2)C1 37242470 169253857 /nfs/dbraw/zinc/25/38/57/169253857.db2.gz MLUPXTWMGVBYCF-SECBINFHSA-N 1 3 154.257 0.820 50 0 ACAAHO [NH3+][C@@H]1CCN2CCC[C@@H]12 22923629 169253872 /nfs/dbraw/zinc/25/38/72/169253872.db2.gz NEZWZGLYKBFCQX-RQJHMYQMSA-N 1 3 126.203 0.182 50 0 in-vitro ACAAHO [NH3+][C@@H]1CCNC2(CCC2)C1 20285655 169253924 /nfs/dbraw/zinc/25/39/24/169253924.db2.gz OPLQNSCSJKGABY-SSDOTTSWSA-N 1 3 140.230 0.620 50 0 ACAAHO N[C@@H]1CC[NH2+]C2(CCC2)C1 20285655 169253925 /nfs/dbraw/zinc/25/39/25/169253925.db2.gz OPLQNSCSJKGABY-SSDOTTSWSA-N 1 3 140.230 0.620 50 0 ACAAHO N[C@@H]1CC[N@@H+]2CCC[C@@H]2C1 18505213 169253933 /nfs/dbraw/zinc/25/39/33/169253933.db2.gz UYVABMTWTWPWFG-HTQZYQBOSA-N 1 3 140.230 0.572 50 0 in-vitro ACAAHO N[C@@H]1CC[N@H+]2CCC[C@@H]2C1 18505213 169253934 /nfs/dbraw/zinc/25/39/34/169253934.db2.gz UYVABMTWTWPWFG-HTQZYQBOSA-N 1 3 140.230 0.572 50 0 in-vitro ACAAHO [NH3+][C@@H]1CCN2CCCC[C@H]2C1 34689345 169254331 /nfs/dbraw/zinc/25/43/31/169254331.db2.gz QTYYLKWVPVUNET-BDAKNGLRSA-N 1 3 154.257 0.962 50 0 in-vitro ACAAHO N[C@@H]1CC[N@@H+]2CCC[C@H]2C1 34679258 169254337 /nfs/dbraw/zinc/25/43/37/169254337.db2.gz UYVABMTWTWPWFG-SFYZADRCSA-N 1 3 140.230 0.572 50 0 in-vitro ACAAHO N[C@@H]1CC[N@H+]2CCC[C@H]2C1 34679258 169254338 /nfs/dbraw/zinc/25/43/38/169254338.db2.gz UYVABMTWTWPWFG-SFYZADRCSA-N 1 3 140.230 0.572 50 0 in-vitro ACAAHO [NH3+][C@@H]1CCN2CCCC[C@@H]2C1 19483461 169254643 /nfs/dbraw/zinc/25/46/43/169254643.db2.gz QTYYLKWVPVUNET-RKDXNWHRSA-N 1 3 154.257 0.962 50 0 in-vitro ACAAHO [NH3+][C@@H]1CCN(C2CCCC2)C1 31996466 169254937 /nfs/dbraw/zinc/25/49/37/169254937.db2.gz MKSRQKFKDYWWBT-MRVPVSSYSA-N 1 3 154.257 0.962 50 0 in-vitro ACAAHO [NH3+][C@@H]1CCN2CCC[C@H]12 22923624 169255058 /nfs/dbraw/zinc/25/50/58/169255058.db2.gz NEZWZGLYKBFCQX-RNFRBKRXSA-N 1 3 126.203 0.182 50 0 in-vitro ACAAHO [NH3+][C@H]1CC[C@H](NC2COC2)CC1 255187819 169256154 /nfs/dbraw/zinc/25/61/54/169256154.db2.gz GYECBXBZPBBMDS-ZKCHVHJHSA-N 1 3 170.256 0.245 50 0 ACAAHO N[C@H]1CCC[N@@H+]2CCCC[C@H]12 39080635 169271850 /nfs/dbraw/zinc/27/18/50/169271850.db2.gz SHDAASRRPFQHIB-DTWKUNHWSA-N 1 3 154.257 0.962 50 0 in-vitro ACAAHO N[C@H]1CCC[N@H+]2CCCC[C@H]12 39080635 169271851 /nfs/dbraw/zinc/27/18/51/169271851.db2.gz SHDAASRRPFQHIB-DTWKUNHWSA-N 1 3 154.257 0.962 50 0 in-vitro ACAAHO N[C@H]1CCC[N@@H+]2CCCC[C@@H]12 39080633 169272135 /nfs/dbraw/zinc/27/21/35/169272135.db2.gz SHDAASRRPFQHIB-IUCAKERBSA-N 1 3 154.257 0.962 50 0 in-vitro ACAAHO N[C@H]1CCC[N@H+]2CCCC[C@@H]12 39080633 169272136 /nfs/dbraw/zinc/27/21/36/169272136.db2.gz SHDAASRRPFQHIB-IUCAKERBSA-N 1 3 154.257 0.962 50 0 in-vitro ACAAHO N[C@H]1CCC[NH2+]CC1 6691886 169272810 /nfs/dbraw/zinc/27/28/10/169272810.db2.gz ZRNRPJNPCUSWGU-LURJTMIESA-N 1 3 114.192 0.087 50 0 in-vitro ACAAHO [NH3+][C@H]1CCCNCC1 6691886 169272812 /nfs/dbraw/zinc/27/28/12/169272812.db2.gz ZRNRPJNPCUSWGU-LURJTMIESA-N 1 3 114.192 0.087 50 0 in-vitro ACAAHO N[C@H]1CCC[C@H]1[NH+]1CCC(O)CC1 40431184 169273482 /nfs/dbraw/zinc/27/34/82/169273482.db2.gz YLYKJTJBPJRUIL-VHSXEESVSA-N 1 3 184.283 0.323 50 0 ACAAHO N[C@H]1CCC[C@@H]1[NH+]1CCC(O)CC1 40431188 169273745 /nfs/dbraw/zinc/27/37/45/169273745.db2.gz YLYKJTJBPJRUIL-UWVGGRQHSA-N 1 3 184.283 0.323 50 0 ACAAHO N[C@H]1CC[N@@H+]2CCC[C@@H]2C1 18505215 169274412 /nfs/dbraw/zinc/27/44/12/169274412.db2.gz UYVABMTWTWPWFG-JGVFFNPUSA-N 1 3 140.230 0.572 50 0 in-vitro ACAAHO N[C@H]1CC[N@H+]2CCC[C@@H]2C1 18505215 169274413 /nfs/dbraw/zinc/27/44/13/169274413.db2.gz UYVABMTWTWPWFG-JGVFFNPUSA-N 1 3 140.230 0.572 50 0 in-vitro ACAAHO [NH3+][C@H]1CCN2CCCC[C@H]2C1 34689344 169274657 /nfs/dbraw/zinc/27/46/57/169274657.db2.gz QTYYLKWVPVUNET-IUCAKERBSA-N 1 3 154.257 0.962 50 0 in-vitro ACAAHO [NH3+][C@H]1CCN2CCC[C@@H]12 23352117 169274823 /nfs/dbraw/zinc/27/48/23/169274823.db2.gz NEZWZGLYKBFCQX-BQBZGAKWSA-N 1 3 126.203 0.182 50 0 in-vitro ACAAHO [NH3+][C@H]1CCN2CCC[C@H]12 36378436 169274963 /nfs/dbraw/zinc/27/49/63/169274963.db2.gz NEZWZGLYKBFCQX-NKWVEPMBSA-N 1 3 126.203 0.182 50 0 in-vitro ACAAHO [NH3+][C@H]1CCN(C2CCCC2)C1 31996469 169275055 /nfs/dbraw/zinc/27/50/55/169275055.db2.gz MKSRQKFKDYWWBT-QMMMGPOBSA-N 1 3 154.257 0.962 50 0 in-vitro ACAAHO [NH3+][C@H]1CCN2CCCC[C@@H]2C1 19483462 169275179 /nfs/dbraw/zinc/27/51/79/169275179.db2.gz QTYYLKWVPVUNET-DTWKUNHWSA-N 1 3 154.257 0.962 50 0 in-vitro ACAAHO [NH3+][C@H]1CCNC2(CCC2)C1 20285659 169275262 /nfs/dbraw/zinc/27/52/62/169275262.db2.gz OPLQNSCSJKGABY-ZETCQYMHSA-N 1 3 140.230 0.620 50 0 ACAAHO N[C@H]1CC[NH2+]C2(CCC2)C1 20285659 169275264 /nfs/dbraw/zinc/27/52/64/169275264.db2.gz OPLQNSCSJKGABY-ZETCQYMHSA-N 1 3 140.230 0.620 50 0 ACAAHO [NH3+][C@H]1CCN(CC2CCC2)C1 37242468 169275337 /nfs/dbraw/zinc/27/53/37/169275337.db2.gz MLUPXTWMGVBYCF-VIFPVBQESA-N 1 3 154.257 0.820 50 0 ACAAHO N[C@H]1CC[N@@H+]2CCC[C@H]2C1 34679259 169275400 /nfs/dbraw/zinc/27/54/00/169275400.db2.gz UYVABMTWTWPWFG-YUMQZZPRSA-N 1 3 140.230 0.572 50 0 in-vitro ACAAHO N[C@H]1CC[N@H+]2CCC[C@H]2C1 34679259 169275402 /nfs/dbraw/zinc/27/54/02/169275402.db2.gz UYVABMTWTWPWFG-YUMQZZPRSA-N 1 3 140.230 0.572 50 0 in-vitro ACAAHO [NH3+][C@H]1CC[C@@H](N2CCOCC2)CC1 100468694 169275463 /nfs/dbraw/zinc/27/54/63/169275463.db2.gz USUNCAQFNNEGBQ-MGCOHNPYSA-N 1 3 184.283 0.589 50 0 ACAAHO NC[C@H]1C[C@@H]2CCCC[N@@H+]2C1 68575820 169217142 /nfs/dbraw/zinc/21/71/42/169217142.db2.gz XIGLLLYLIZSLNU-BDAKNGLRSA-N 1 3 154.257 0.820 50 0 in-vitro ACAAHO NC[C@H]1C[C@@H]2CCCC[N@H+]2C1 68575820 169217143 /nfs/dbraw/zinc/21/71/43/169217143.db2.gz XIGLLLYLIZSLNU-BDAKNGLRSA-N 1 3 154.257 0.820 50 0 in-vitro ACAAHO NC[C@H]1C[NH+]2CCC1CC2 37245638 169217548 /nfs/dbraw/zinc/21/75/48/169217548.db2.gz NLSCFLSNWRVGLP-QMMMGPOBSA-N 1 3 140.230 0.287 50 0 in-vitro ACAAHO [NH3+]C[C@H]1CN2CCC1CC2 37245638 169217549 /nfs/dbraw/zinc/21/75/49/169217549.db2.gz NLSCFLSNWRVGLP-QMMMGPOBSA-N 1 3 140.230 0.287 50 0 in-vitro ACAAHO NC[C@H]1Cc2ccccc2C[NH2+]1 21984749 169218035 /nfs/dbraw/zinc/21/80/35/169218035.db2.gz QQDYNQIMTRERLH-SNVBAGLBSA-N 1 3 162.236 0.660 50 0 ACAAHO Cc1ccccc1NC(=N)NC(N)=[NH2+] 3875632 171010484 /nfs/dbraw/zinc/01/04/84/171010484.db2.gz SQZCAOHYQSOZCE-UHFFFAOYSA-N 1 3 191.238 0.825 50 0 in-vitro ACAAHO CN(C)CCSC(N)=[NH2+] 4791968 171014223 /nfs/dbraw/zinc/01/42/23/171014223.db2.gz MUYRPUKYVOXLSN-UHFFFAOYSA-N 1 3 147.247 0.175 50 0 in-vitro ACAAHO NCC1(C[NH3+])CCCC1 5839988 171018149 /nfs/dbraw/zinc/01/81/49/171018149.db2.gz CSMSTXROIMQHME-UHFFFAOYSA-N 1 3 128.219 0.464 50 0 ACAAHO NCC1(C[NH3+])CCC1 5839707 171018441 /nfs/dbraw/zinc/01/84/41/171018441.db2.gz OBEQILXWAPILBH-UHFFFAOYSA-N 1 3 114.192 0.074 50 0 in-vitro ACAAHO C1CNC[C@@H]([C@@H]2CCC[NH2+]2)C1 5848511 171019050 /nfs/dbraw/zinc/01/90/50/171019050.db2.gz QLTZNGNUWYPOSS-IUCAKERBSA-N 1 3 154.257 0.738 50 0 ACAAHO C1CNC[C@@H]([C@H]2CCC[NH2+]2)C1 5848520 171019147 /nfs/dbraw/zinc/01/91/47/171019147.db2.gz QLTZNGNUWYPOSS-DTWKUNHWSA-N 1 3 154.257 0.738 50 0 ACAAHO C[N@@H+]1CCCC[C@@H]1CCN 8375751 171021425 /nfs/dbraw/zinc/02/14/25/171021425.db2.gz JHOVBQVZOXCQSI-MRVPVSSYSA-N 1 3 142.246 0.820 50 0 in-vitro ACAAHO C[N@H+]1CCCC[C@@H]1CCN 8375751 171021428 /nfs/dbraw/zinc/02/14/28/171021428.db2.gz JHOVBQVZOXCQSI-MRVPVSSYSA-N 1 3 142.246 0.820 50 0 in-vitro ACAAHO CN1CCCC[C@@H]1CC[NH3+] 8375751 171021430 /nfs/dbraw/zinc/02/14/30/171021430.db2.gz JHOVBQVZOXCQSI-MRVPVSSYSA-N 1 3 142.246 0.820 50 0 in-vitro ACAAHO C[N@@H+]1CCCC[C@H]1CCN 8375760 171021552 /nfs/dbraw/zinc/02/15/52/171021552.db2.gz JHOVBQVZOXCQSI-QMMMGPOBSA-N 1 3 142.246 0.820 50 0 in-vitro ACAAHO C[N@H+]1CCCC[C@H]1CCN 8375760 171021554 /nfs/dbraw/zinc/02/15/54/171021554.db2.gz JHOVBQVZOXCQSI-QMMMGPOBSA-N 1 3 142.246 0.820 50 0 in-vitro ACAAHO CN1CCCC[C@H]1CC[NH3+] 8375760 171021557 /nfs/dbraw/zinc/02/15/57/171021557.db2.gz JHOVBQVZOXCQSI-QMMMGPOBSA-N 1 3 142.246 0.820 50 0 in-vitro ACAAHO [NH3+]C1CCN(C2CC2)CC1 8939943 171022349 /nfs/dbraw/zinc/02/23/49/171022349.db2.gz XQRNOQYMHPJDCY-UHFFFAOYSA-N 1 3 140.230 0.572 50 0 in-vitro ACAAHO [NH3+]C1CCN(CC2CC2)CC1 11729457 171024002 /nfs/dbraw/zinc/02/40/02/171024002.db2.gz SIKNYOSYSBEMJG-UHFFFAOYSA-N 1 3 154.257 0.820 50 0 in-vitro ACAAHO NC1CC[NH+](CC2CC2)CC1 11729457 171024003 /nfs/dbraw/zinc/02/40/03/171024003.db2.gz SIKNYOSYSBEMJG-UHFFFAOYSA-N 1 3 154.257 0.820 50 0 in-vitro ACAAHO NCC1(C[NH+]2CCCC2)CC1 19092435 171033491 /nfs/dbraw/zinc/03/34/91/171033491.db2.gz HKRKCEYPGZUQAP-UHFFFAOYSA-N 1 3 154.257 0.821 50 0 in-vitro ACAAHO NC1(C[NH3+])CCCCC1 19369235 171034076 /nfs/dbraw/zinc/03/40/76/171034076.db2.gz QCDMSCUTQSXHCU-UHFFFAOYSA-N 1 3 128.219 0.607 50 0 in-vitro ACAAHO CN1CCC([NH+]2CCN(C)CC2)CC1 19637149 171035278 /nfs/dbraw/zinc/03/52/78/171035278.db2.gz RFWAAXNLVJXFQD-UHFFFAOYSA-N 1 3 197.326 0.328 50 0 ACAAHO [NH3+]C1CCN(C[C@@H]2CCOC2)CC1 20521431 171040130 /nfs/dbraw/zinc/04/01/30/171040130.db2.gz WEBTUQJFKGRYNY-VIFPVBQESA-N 1 3 184.283 0.446 50 0 in-vitro ACAAHO [NH3+]C1CCN(C[C@H]2CCOC2)CC1 20521432 171040317 /nfs/dbraw/zinc/04/03/17/171040317.db2.gz WEBTUQJFKGRYNY-SECBINFHSA-N 1 3 184.283 0.446 50 0 in-vitro ACAAHO CN1CCC(N2CCC([NH3+])CC2)CC1 20521644 171040726 /nfs/dbraw/zinc/04/07/26/171040726.db2.gz YVDWTMIIEURGAN-UHFFFAOYSA-N 1 3 197.326 0.504 50 0 in-vitro ACAAHO CN1CCCC[C@@H]1CN1CC[NH2+]CC1 22028407 171042132 /nfs/dbraw/zinc/04/21/32/171042132.db2.gz IIPVEBCCKBYRMM-LLVKDONJSA-N 1 3 197.326 0.376 50 0 in-vitro ACAAHO [NH3+]C1CCN(C2CCC2)CC1 32625187 171050282 /nfs/dbraw/zinc/05/02/82/171050282.db2.gz UBNBYBKLFIIGJX-UHFFFAOYSA-N 1 3 154.257 0.962 50 0 ACAAHO C1CNC[C@@H]([NH+]2CCCC2)C1 32445549 171050804 /nfs/dbraw/zinc/05/08/04/171050804.db2.gz DSRVXZMXCPNZDO-VIFPVBQESA-N 1 3 154.257 0.834 50 0 in-vitro ACAAHO NCC(C[NH3+])c1ccccc1 32252046 171050885 /nfs/dbraw/zinc/05/08/85/171050885.db2.gz JSDVLFNPSDTHGJ-UHFFFAOYSA-N 1 3 150.225 0.688 50 0 in-vitro ACAAHO C1CNCC2(C1)CCC[NH2+]C2 33427064 171051736 /nfs/dbraw/zinc/05/17/36/171051736.db2.gz BCDGPDCQBUYTMH-UHFFFAOYSA-N 1 3 154.257 0.740 50 0 in-vitro ACAAHO CN1CCCC[C@H]1CN1CC[NH2+]CC1 33558982 171051789 /nfs/dbraw/zinc/05/17/89/171051789.db2.gz IIPVEBCCKBYRMM-NSHDSACASA-N 1 3 197.326 0.376 50 0 in-vitro ACAAHO [NH3+]C1CCN(C2CCOCC2)CC1 36305027 171060466 /nfs/dbraw/zinc/06/04/66/171060466.db2.gz BFEWWTCNTUFKDX-UHFFFAOYSA-N 1 3 184.283 0.589 50 0 in-vitro ACAAHO NC1CC[NH+](C2CCOCC2)CC1 36305027 171060470 /nfs/dbraw/zinc/06/04/70/171060470.db2.gz BFEWWTCNTUFKDX-UHFFFAOYSA-N 1 3 184.283 0.589 50 0 in-vitro ACAAHO CN(C)CCOC1CC[NH2+]CC1 36963151 171062316 /nfs/dbraw/zinc/06/23/16/171062316.db2.gz ORJPWJFJDSFGEY-UHFFFAOYSA-N 1 3 172.272 0.317 50 0 in-vitro ACAAHO NC1(C[NH3+])CCCC1 37116237 171062895 /nfs/dbraw/zinc/06/28/95/171062895.db2.gz YKGDAMWMFVRGDH-UHFFFAOYSA-N 1 3 114.192 0.217 50 0 in-vitro ACAAHO CN1CCC(N2CC[C@@H]([NH3+])C2)CC1 37267488 171063332 /nfs/dbraw/zinc/06/33/32/171063332.db2.gz CHCNNUCLNXTYFC-SECBINFHSA-N 1 3 183.299 0.114 50 0 in-vitro ACAAHO CN1CCC(N2CC[C@H]([NH3+])C2)CC1 37267485 171063371 /nfs/dbraw/zinc/06/33/71/171063371.db2.gz CHCNNUCLNXTYFC-VIFPVBQESA-N 1 3 183.299 0.114 50 0 in-vitro ACAAHO [NH3+]C1CCN([C@H]2CCC[C@@H]2O)CC1 37689488 171065208 /nfs/dbraw/zinc/06/52/08/171065208.db2.gz KSEWRJQNDCCSEU-UWVGGRQHSA-N 1 3 184.283 0.323 50 0 ACAAHO [NH3+]C1CCN([C@@H]2CCCC[C@@H]2O)CC1 37690843 171065365 /nfs/dbraw/zinc/06/53/65/171065365.db2.gz RZZMYIRPKVMLDC-MNOVXSKESA-N 1 3 198.310 0.713 50 0 in-vitro ACAAHO [NH3+]C1CCN([C@H]2CCCC[C@@H]2O)CC1 37690845 171065373 /nfs/dbraw/zinc/06/53/73/171065373.db2.gz RZZMYIRPKVMLDC-QWRGUYRKSA-N 1 3 198.310 0.713 50 0 in-vitro ACAAHO [NH3+]C1CCN([C@H]2CCCC[C@H]2O)CC1 37690846 171065541 /nfs/dbraw/zinc/06/55/41/171065541.db2.gz RZZMYIRPKVMLDC-WDEREUQCSA-N 1 3 198.310 0.713 50 0 in-vitro ACAAHO [NH3+]C1CCN([C@@H]2CCC[C@H]2O)CC1 37689487 171065606 /nfs/dbraw/zinc/06/56/06/171065606.db2.gz KSEWRJQNDCCSEU-NXEZZACHSA-N 1 3 184.283 0.323 50 0 ACAAHO [NH3+]C1CCN([C@H]2CCC[C@H]2O)CC1 37689486 171065690 /nfs/dbraw/zinc/06/56/90/171065690.db2.gz KSEWRJQNDCCSEU-VHSXEESVSA-N 1 3 184.283 0.323 50 0 ACAAHO [NH3+]C1CCN([C@@H]2CCC[C@@H]2O)CC1 37689489 171065835 /nfs/dbraw/zinc/06/58/35/171065835.db2.gz KSEWRJQNDCCSEU-ZJUUUORDSA-N 1 3 184.283 0.323 50 0 ACAAHO [NH3+]C1CCN([C@@H]2CCCC[C@H]2O)CC1 37690844 171065885 /nfs/dbraw/zinc/06/58/85/171065885.db2.gz RZZMYIRPKVMLDC-GHMZBOCLSA-N 1 3 198.310 0.713 50 0 in-vitro ACAAHO C[N@@H+]1CCCC[C@H](N)C1 38803869 171070347 /nfs/dbraw/zinc/07/03/47/171070347.db2.gz SAQGERPDKPUNKQ-ZETCQYMHSA-N 1 3 128.219 0.429 50 0 in-vitro ACAAHO C[N@H+]1CCCC[C@H](N)C1 38803869 171070349 /nfs/dbraw/zinc/07/03/49/171070349.db2.gz SAQGERPDKPUNKQ-ZETCQYMHSA-N 1 3 128.219 0.429 50 0 in-vitro ACAAHO [NH3+]C12CCN(CC1)CC2 38886827 171070764 /nfs/dbraw/zinc/07/07/64/171070764.db2.gz DBPHZCRAKOJSMX-UHFFFAOYSA-N 1 3 126.203 0.183 50 0 in-vitro ACAAHO C[N@@H+]1CCCC[C@@H](N)C1 38803872 171070832 /nfs/dbraw/zinc/07/08/32/171070832.db2.gz SAQGERPDKPUNKQ-SSDOTTSWSA-N 1 3 128.219 0.429 50 0 in-vitro ACAAHO C[N@H+]1CCCC[C@@H](N)C1 38803872 171070835 /nfs/dbraw/zinc/07/08/35/171070835.db2.gz SAQGERPDKPUNKQ-SSDOTTSWSA-N 1 3 128.219 0.429 50 0 in-vitro ACAAHO C1CNCC[N@H+](C2CC2)C1 39947652 171079317 /nfs/dbraw/zinc/07/93/17/171079317.db2.gz KZZRCKSXKSHUSD-UHFFFAOYSA-N 1 3 140.230 0.444 50 0 in-vitro ACAAHO C1CNCC[N@@H+](C2CC2)C1 39947652 171079318 /nfs/dbraw/zinc/07/93/18/171079318.db2.gz KZZRCKSXKSHUSD-UHFFFAOYSA-N 1 3 140.230 0.444 50 0 in-vitro ACAAHO NC1=N[C@H]2CC[C@H]([NH3+])C[C@H]2S1 39937016 171079366 /nfs/dbraw/zinc/07/93/66/171079366.db2.gz OACNYGDBHTZQDS-HCWXCVPCSA-N 1 3 171.269 0.296 50 0 ACAAHO NC1=N[C@@H]2CC[C@H]([NH3+])C[C@H]2S1 39937015 171079475 /nfs/dbraw/zinc/07/94/75/171079475.db2.gz OACNYGDBHTZQDS-KVQBGUIXSA-N 1 3 171.269 0.296 50 0 ACAAHO NC1=N[C@H]2CC[C@H]([NH3+])C[C@@H]2S1 39937018 171079500 /nfs/dbraw/zinc/07/95/00/171079500.db2.gz OACNYGDBHTZQDS-ZLUOBGJFSA-N 1 3 171.269 0.296 50 0 ACAAHO NC1=N[C@@H]2CC[C@H]([NH3+])C[C@@H]2S1 39937017 171079939 /nfs/dbraw/zinc/07/99/39/171079939.db2.gz OACNYGDBHTZQDS-JKUQZMGJSA-N 1 3 171.269 0.296 50 0 ACAAHO CN(C)CCOc1cc(C[NH3+])ccn1 40239808 171080569 /nfs/dbraw/zinc/08/05/69/171080569.db2.gz WXPHTCBFVUEGGB-UHFFFAOYSA-N 1 3 195.266 0.481 50 0 in-vitro ACAAHO CN1CCC(OC2CC[NH2+]CC2)CC1 41019261 171081341 /nfs/dbraw/zinc/08/13/41/171081341.db2.gz ZAWQTXGUPNQHBV-UHFFFAOYSA-N 1 3 198.310 0.849 50 0 in-vitro ACAAHO C1C[NH2+]C2(C1)CCNCC2 44068825 171088626 /nfs/dbraw/zinc/08/86/26/171088626.db2.gz BFAHRLVWYDSXIA-UHFFFAOYSA-N 1 3 140.230 0.492 50 0 in-vitro ACAAHO CN1CCC[C@@H]([NH3+])CC1 44682201 171091814 /nfs/dbraw/zinc/09/18/14/171091814.db2.gz LYRZFDLVKYYDOX-SSDOTTSWSA-N 1 3 128.219 0.429 50 0 in-vitro ACAAHO [NH3+]C1CCN(CC2CCOCC2)CC1 52170973 171098115 /nfs/dbraw/zinc/09/81/15/171098115.db2.gz WPRDDJXDDYCXFJ-UHFFFAOYSA-N 1 3 198.310 0.836 50 0 ACAAHO NC1CC[NH+](CC2CCOCC2)CC1 52170973 171098116 /nfs/dbraw/zinc/09/81/16/171098116.db2.gz WPRDDJXDDYCXFJ-UHFFFAOYSA-N 1 3 198.310 0.836 50 0 ACAAHO C1CNC[C@@H](C[NH+]2CCCC2)OC1 54956994 171099433 /nfs/dbraw/zinc/09/94/33/171099433.db2.gz NFHDKDQZUBECJA-JTQLQIEISA-N 1 3 184.283 0.461 50 0 in-vitro ACAAHO C1CNC[C@@]2(C1)CC[NH2+]C2 59698827 171101490 /nfs/dbraw/zinc/10/14/90/171101490.db2.gz SGLTYXRTDQXURA-MRVPVSSYSA-N 1 3 140.230 0.350 50 0 ACAAHO CN1CC2(CC[NH2+]CC2)C1 77028683 171120229 /nfs/dbraw/zinc/12/02/29/171120229.db2.gz HZIOUJPPUCIXBS-UHFFFAOYSA-N 1 3 140.230 0.302 50 0 in-vitro ACAAHO C[N@@H+]1CCCC12CCNCC2 79031366 171121404 /nfs/dbraw/zinc/12/14/04/171121404.db2.gz MHDXQGAXZKINFD-UHFFFAOYSA-N 1 3 154.257 0.834 50 0 ACAAHO C[N@H+]1CCCC12CCNCC2 79031366 171121405 /nfs/dbraw/zinc/12/14/05/171121405.db2.gz MHDXQGAXZKINFD-UHFFFAOYSA-N 1 3 154.257 0.834 50 0 ACAAHO CN1CCC2(CCC[NH2+]2)CC1 82406863 171122631 /nfs/dbraw/zinc/12/26/31/171122631.db2.gz VUBIQWFPHPCIDO-UHFFFAOYSA-N 1 3 154.257 0.834 50 0 in-vitro ACAAHO [NH3+]CC1(N2CCCC2)CCC1 82632047 171123263 /nfs/dbraw/zinc/12/32/63/171123263.db2.gz DDZQQNIMNDEJIO-UHFFFAOYSA-N 1 3 154.257 0.964 50 0 ACAAHO [NH3+]Cc1ccc2c(c1)CNC2 95883808 171139649 /nfs/dbraw/zinc/13/96/49/171139649.db2.gz SJMBHSUNHWDOJC-UHFFFAOYSA-N 1 3 148.209 0.749 50 0 in-vitro ACAAHO Nc1nc2ccc(C[NH3+])cc2[nH]1 98096588 171142399 /nfs/dbraw/zinc/14/23/99/171142399.db2.gz WOLZVGSTWRXXIS-UHFFFAOYSA-N 1 3 162.196 0.604 50 0 ACAAHO Nc1nc2cc(C[NH3+])ccc2[nH]1 98096588 171142400 /nfs/dbraw/zinc/14/24/00/171142400.db2.gz WOLZVGSTWRXXIS-UHFFFAOYSA-N 1 3 162.196 0.604 50 0 ACAAHO NCC12CC[NH+](CC1)C2 104646367 171163758 /nfs/dbraw/zinc/16/37/58/171163758.db2.gz FHOLJYLJISTCOR-UHFFFAOYSA-N 1 3 126.203 0.041 50 0 ACAAHO C[NH+](C)CCOc1cnccc1CN 162467225 171163932 /nfs/dbraw/zinc/16/39/32/171163932.db2.gz KSNYXDUQHYONIY-UHFFFAOYSA-N 1 3 195.266 0.481 50 0 in-vitro ACAAHO CN1CCC(O[C@@H]2CC[NH2+]C2)CC1 252532958 171187428 /nfs/dbraw/zinc/18/74/28/171187428.db2.gz FOFLBPLTBITLGX-SNVBAGLBSA-N 1 3 184.283 0.459 50 0 ACAAHO CN1CCC(O[C@H]2CC[NH2+]C2)CC1 252532957 171187631 /nfs/dbraw/zinc/18/76/31/171187631.db2.gz FOFLBPLTBITLGX-JTQLQIEISA-N 1 3 184.283 0.459 50 0 ACAAHO C[C@@H]1CC(C)(C)[C@@H](CN)[C@@H]1[NH3+] 3861413 171196723 /nfs/dbraw/zinc/19/67/23/171196723.db2.gz QKHWUKPTSMULMZ-GJMOJQLCSA-N 1 3 156.273 0.955 50 0 ACAAHO C[C@@H]1CC(C)(C)[C@H](CN)[C@@H]1[NH3+] 3861411 171196937 /nfs/dbraw/zinc/19/69/37/171196937.db2.gz QKHWUKPTSMULMZ-BWZBUEFSSA-N 1 3 156.273 0.955 50 0 ACAAHO C[C@@H]1CC(C)(C)[C@@H](CN)[C@H]1[NH3+] 2242642 171197281 /nfs/dbraw/zinc/19/72/81/171197281.db2.gz QKHWUKPTSMULMZ-CSMHCCOUSA-N 1 3 156.273 0.955 50 0 ACAAHO C[C@@H]1CC(C)(C)[C@H](CN)[C@H]1[NH3+] 106896515 171198898 /nfs/dbraw/zinc/19/88/98/171198898.db2.gz QKHWUKPTSMULMZ-PRJMDXOYSA-N 1 3 156.273 0.955 50 0 ACAAHO NC1(Cc2ccccn2)CC[NH2+]CC1 96029438 171198948 /nfs/dbraw/zinc/19/89/48/171198948.db2.gz MWIKTYFNPXWTIV-UHFFFAOYSA-N 1 3 191.278 0.705 50 0 ACAAHO NC1(Cc2cccnc2)CC[NH2+]CC1 96029439 171199244 /nfs/dbraw/zinc/19/92/44/171199244.db2.gz HBEXFZKSTOJFHI-UHFFFAOYSA-N 1 3 191.278 0.705 50 0 ACAAHO [NH3+]C1(Cc2cccnc2)CCNCC1 96029439 171199248 /nfs/dbraw/zinc/19/92/48/171199248.db2.gz HBEXFZKSTOJFHI-UHFFFAOYSA-N 1 3 191.278 0.705 50 0 ACAAHO [NH3+]C1(c2cccnc2)CCNCC1 98213788 171199668 /nfs/dbraw/zinc/19/96/68/171199668.db2.gz ADJLNXHHLQAJSD-UHFFFAOYSA-N 1 3 177.251 0.619 50 0 ACAAHO C[NH+]1CCC2(CC1)CNCCO2 28521476 171212090 /nfs/dbraw/zinc/21/20/90/171212090.db2.gz ORNYXYUMLMRMFR-UHFFFAOYSA-N 1 3 170.256 0.071 50 0 ACAAHO NC12CCC[NH+](CCC1)C2 219174252 344420715 /nfs/dbraw/zinc/42/07/15/344420715.db2.gz JTTKVQILGZKXRW-UHFFFAOYSA-N 1 3 140.230 0.574 50 0 in-vitro ACAAHO CC[C@@H]1CN(C)CC[C@H]1[NH3+] 238267081 344798132 /nfs/dbraw/zinc/79/81/32/344798132.db2.gz IIBJSSXWRVFQHK-HTQZYQBOSA-N 1 3 142.246 0.675 50 0 ACAAHO CN(C)CCOC[C@@H]1CCC[NH2+]C1 14631055 219805225 /nfs/dbraw/zinc/80/52/25/219805225.db2.gz IJZNEJQMUZYHAQ-SNVBAGLBSA-N 1 3 186.299 0.564 50 0 ACAAHO CN(C)CCOCC1CC[NH2+]CC1 14631374 219805235 /nfs/dbraw/zinc/80/52/35/219805235.db2.gz MRIMZRLAVWZIAX-UHFFFAOYSA-N 1 3 186.299 0.564 50 0 ACAAHO CN(C)CCOC[C@H]1CCC[NH2+]C1 14631058 219805320 /nfs/dbraw/zinc/80/53/20/219805320.db2.gz IJZNEJQMUZYHAQ-JTQLQIEISA-N 1 3 186.299 0.564 50 0 ACAAHO OC[C@H]1CCC[N@@H+](C2CCNCC2)C1 19093425 351387990 /nfs/dbraw/zinc/38/79/90/351387990.db2.gz PEQIEMJCOKSLBT-JTQLQIEISA-N 1 3 198.310 0.443 50 0 ACAAHO C[N@@H+]1CCC[C@H]1CCN 388243 342935524 /nfs/dbraw/zinc/93/55/24/342935524.db2.gz PNHGJPJOMCXSKN-ZETCQYMHSA-N 1 3 128.219 0.429 50 0 in-vitro ACAAHO C[N@H+]1CCC[C@H]1CCN 388243 342935525 /nfs/dbraw/zinc/93/55/25/342935525.db2.gz PNHGJPJOMCXSKN-ZETCQYMHSA-N 1 3 128.219 0.429 50 0 in-vitro ACAAHO C[C@H](CC[NH+](C)C)N(C)C 404466 342938696 /nfs/dbraw/zinc/93/86/96/342938696.db2.gz AXFVIWBTKYFOCY-MRVPVSSYSA-N 1 3 144.262 0.888 50 0 ACAAHO CC1(C)C(N)C(C)(C)C1[NH3+] 1560649 342947506 /nfs/dbraw/zinc/94/75/06/342947506.db2.gz QWEVGNOJPHTVEY-UHFFFAOYSA-N 1 3 142.246 0.707 50 0 ACAAHO NCC1(C[NH3+])CCCCC1 4829 342923583 /nfs/dbraw/zinc/92/35/83/342923583.db2.gz XZAHJRZBUWYCBM-UHFFFAOYSA-N 1 3 142.246 0.854 50 0 in-man ACAAHO C[N@@H+]1CCC[C@@H]1CCN 25200 342924243 /nfs/dbraw/zinc/92/42/43/342924243.db2.gz PNHGJPJOMCXSKN-SSDOTTSWSA-N 1 3 128.219 0.429 50 0 in-vitro ACAAHO C[N@H+]1CCC[C@@H]1CCN 25200 342924245 /nfs/dbraw/zinc/92/42/45/342924245.db2.gz PNHGJPJOMCXSKN-SSDOTTSWSA-N 1 3 128.219 0.429 50 0 in-vitro ACAAHO CN1[C@H]2CC[C@@H]1CC([NH3+])C2 158261 342929390 /nfs/dbraw/zinc/92/93/90/342929390.db2.gz HJGMRAKQWLKWMH-IEESLHIDSA-N 1 3 140.230 0.570 50 0 ACAAHO C[N@@H+]1[C@H]2CC[C@@H]1CC(N)C2 158261 342929391 /nfs/dbraw/zinc/92/93/91/342929391.db2.gz HJGMRAKQWLKWMH-IEESLHIDSA-N 1 3 140.230 0.570 50 0 ACAAHO C[N@H+]1[C@H]2CC[C@@H]1CC(N)C2 158261 342929392 /nfs/dbraw/zinc/92/93/92/342929392.db2.gz HJGMRAKQWLKWMH-IEESLHIDSA-N 1 3 140.230 0.570 50 0 ACAAHO CN(C)C1CC[NH2+]CC1 393639 342936810 /nfs/dbraw/zinc/93/68/10/342936810.db2.gz YFJAIURZMRJPDB-UHFFFAOYSA-N 1 3 128.219 0.300 50 0 in-vitro ACAAHO C[NH+](C)C1CCNCC1 393639 342936811 /nfs/dbraw/zinc/93/68/11/342936811.db2.gz YFJAIURZMRJPDB-UHFFFAOYSA-N 1 3 128.219 0.300 50 0 in-vitro ACAAHO CN(C)CC(C)(C)C[NH3+] 407053 342938759 /nfs/dbraw/zinc/93/87/59/342938759.db2.gz ULDIVZQLPBUHAG-UHFFFAOYSA-N 1 3 130.235 0.533 50 0 ACAAHO C[NH+](C)CC(C)(C)CN 407053 342938761 /nfs/dbraw/zinc/93/87/61/342938761.db2.gz ULDIVZQLPBUHAG-UHFFFAOYSA-N 1 3 130.235 0.533 50 0 ACAAHO CC(C)[NH2+]CCCN 1587630 342949456 /nfs/dbraw/zinc/94/94/56/342949456.db2.gz KFDIDIIKNMZLRZ-UHFFFAOYSA-N 1 3 116.208 0.333 50 0 ACAAHO CCC[NH2+]CCCN 1655626 342954539 /nfs/dbraw/zinc/95/45/39/342954539.db2.gz OWKYZAGJTTTXOK-UHFFFAOYSA-N 1 3 116.208 0.335 50 0 ACAAHO CN(C)C[C@H]1CC[C@H](C[NH+](C)C)C1=O 1670753 342956363 /nfs/dbraw/zinc/95/63/63/342956363.db2.gz WSFGETDXBRYWCT-NXEZZACHSA-N 1 3 198.310 0.705 50 0 ACAAHO CN(C)C[C@H]1CC[C@@H](C[NH+](C)C)C1=O 1670751 342956397 /nfs/dbraw/zinc/95/63/97/342956397.db2.gz WSFGETDXBRYWCT-AOOOYVTPSA-N 1 3 198.310 0.705 50 0 ACAAHO CN(C)C[C@@H]1CC[C@H](C[NH+](C)C)C1=O 1670751 342956398 /nfs/dbraw/zinc/95/63/98/342956398.db2.gz WSFGETDXBRYWCT-AOOOYVTPSA-N 1 3 198.310 0.705 50 0 ACAAHO CN(C)C[C@@H]1CC[C@@H](C[NH+](C)C)C1=O 1670752 342956523 /nfs/dbraw/zinc/95/65/23/342956523.db2.gz WSFGETDXBRYWCT-UWVGGRQHSA-N 1 3 198.310 0.705 50 0 ACAAHO CN(C)CCC[NH2+]CCCN(C)C 1870705 342965426 /nfs/dbraw/zinc/96/54/26/342965426.db2.gz BXYVQNNEFZOBOZ-UHFFFAOYSA-N 1 3 187.331 0.479 50 0 ACAAHO CCC[NH2+]CCCNCC 19736992 343059996 /nfs/dbraw/zinc/05/99/96/343059996.db2.gz CCHLTSNIGITTBJ-UHFFFAOYSA-N 1 3 144.262 0.986 50 0 ACAAHO CN(C)CCC[NH2+]C1CCN(C)CC1 2518430 342973924 /nfs/dbraw/zinc/97/39/24/342973924.db2.gz PUDVDBBVMUOLCI-UHFFFAOYSA-N 1 3 199.342 0.622 50 0 ACAAHO CC(C)N1CCC([NH3+])CC1 2524906 342974254 /nfs/dbraw/zinc/97/42/54/342974254.db2.gz ZRQQXFMGYSOKDF-UHFFFAOYSA-N 1 3 142.246 0.818 50 0 in-vitro ACAAHO CCCN1CCC([NH3+])CC1 2534288 342974972 /nfs/dbraw/zinc/97/49/72/342974972.db2.gz ZCYVGFQRDRGDJM-UHFFFAOYSA-N 1 3 142.246 0.820 50 0 in-vitro ACAAHO C[C@H]1CCCN(C[C@H](O)C[NH3+])C1 2569179 342977685 /nfs/dbraw/zinc/97/76/85/342977685.db2.gz KPCLAQXYYFURIR-DTWKUNHWSA-N 1 3 172.272 0.038 50 0 ACAAHO CN1C[C@@H]2CC[NH2+]C[C@@H]2C1 4204034 342988115 /nfs/dbraw/zinc/98/81/15/342988115.db2.gz BKVNPJOJIGXEPB-JGVFFNPUSA-N 1 3 140.230 0.158 50 0 ACAAHO C[N@@H+]1C[C@@H]2CCNC[C@@H]2C1 4204034 342988117 /nfs/dbraw/zinc/98/81/17/342988117.db2.gz BKVNPJOJIGXEPB-JGVFFNPUSA-N 1 3 140.230 0.158 50 0 ACAAHO C[N@H+]1C[C@@H]2CCNC[C@@H]2C1 4204034 342988119 /nfs/dbraw/zinc/98/81/19/342988119.db2.gz BKVNPJOJIGXEPB-JGVFFNPUSA-N 1 3 140.230 0.158 50 0 ACAAHO CN1C[C@H]2CC[NH2+]C[C@@H]2C1 4204035 342988716 /nfs/dbraw/zinc/98/87/16/342988716.db2.gz BKVNPJOJIGXEPB-HTQZYQBOSA-N 1 3 140.230 0.158 50 0 ACAAHO C[N@@H+]1C[C@H]2CCNC[C@@H]2C1 4204035 342988718 /nfs/dbraw/zinc/98/87/18/342988718.db2.gz BKVNPJOJIGXEPB-HTQZYQBOSA-N 1 3 140.230 0.158 50 0 ACAAHO C[N@H+]1C[C@H]2CCNC[C@@H]2C1 4204035 342988720 /nfs/dbraw/zinc/98/87/20/342988720.db2.gz BKVNPJOJIGXEPB-HTQZYQBOSA-N 1 3 140.230 0.158 50 0 ACAAHO CC[C@H]([NH3+])CCN 5922895 343009539 /nfs/dbraw/zinc/00/95/39/343009539.db2.gz WTSXICLFTPPDTL-YFKPBYRVSA-N 1 3 102.181 0.073 50 0 ACAAHO CC[C@@H]([NH3+])CCN 5925606 343010102 /nfs/dbraw/zinc/01/01/02/343010102.db2.gz WTSXICLFTPPDTL-RXMQYKEDSA-N 1 3 102.181 0.073 50 0 ACAAHO C[C@H](C[NH3+])CN(C)C 6036541 343011596 /nfs/dbraw/zinc/01/15/96/343011596.db2.gz DAMJSIMZZSEQRD-ZCFIWIBFSA-N 1 3 116.208 0.143 50 0 in-vitro ACAAHO C[C@H]1CCCN(C[C@@H](O)C[NH3+])C1 6556244 343015077 /nfs/dbraw/zinc/01/50/77/343015077.db2.gz KPCLAQXYYFURIR-IUCAKERBSA-N 1 3 172.272 0.038 50 0 ACAAHO C[C@H](CN)C[NH+]1CCCC1 11804611 343024996 /nfs/dbraw/zinc/02/49/96/343024996.db2.gz UOJULWGNCNKVHI-MRVPVSSYSA-N 1 3 142.246 0.677 50 0 ACAAHO CCC[N@@H+]1CC[C@@H](CN)C1 11891177 343026453 /nfs/dbraw/zinc/02/64/53/343026453.db2.gz IPUBRBQHMVFXEW-QMMMGPOBSA-N 1 3 142.246 0.677 50 0 in-vitro ACAAHO CCC[N@H+]1CC[C@@H](CN)C1 11891177 343026456 /nfs/dbraw/zinc/02/64/56/343026456.db2.gz IPUBRBQHMVFXEW-QMMMGPOBSA-N 1 3 142.246 0.677 50 0 in-vitro ACAAHO CCC[N@@H+]1CC[C@H](CN)C1 11891181 343026512 /nfs/dbraw/zinc/02/65/12/343026512.db2.gz IPUBRBQHMVFXEW-MRVPVSSYSA-N 1 3 142.246 0.677 50 0 in-vitro ACAAHO CCC[N@H+]1CC[C@H](CN)C1 11891181 343026515 /nfs/dbraw/zinc/02/65/15/343026515.db2.gz IPUBRBQHMVFXEW-MRVPVSSYSA-N 1 3 142.246 0.677 50 0 in-vitro ACAAHO CC(C)[N@@H+]1CC[C@H](CN)C1 11891188 343026547 /nfs/dbraw/zinc/02/65/47/343026547.db2.gz DJCJZTOPDLHBRF-MRVPVSSYSA-N 1 3 142.246 0.675 50 0 in-vitro ACAAHO CC(C)[N@H+]1CC[C@H](CN)C1 11891188 343026549 /nfs/dbraw/zinc/02/65/49/343026549.db2.gz DJCJZTOPDLHBRF-MRVPVSSYSA-N 1 3 142.246 0.675 50 0 in-vitro ACAAHO CC(C)[N@@H+]1CC[C@@H](CN)C1 11891184 343026719 /nfs/dbraw/zinc/02/67/19/343026719.db2.gz DJCJZTOPDLHBRF-QMMMGPOBSA-N 1 3 142.246 0.675 50 0 in-vitro ACAAHO CC(C)[N@H+]1CC[C@@H](CN)C1 11891184 343026721 /nfs/dbraw/zinc/02/67/21/343026721.db2.gz DJCJZTOPDLHBRF-QMMMGPOBSA-N 1 3 142.246 0.675 50 0 in-vitro ACAAHO CN(C)C[C@@H]1CCC[NH2+]C1 12481200 343031352 /nfs/dbraw/zinc/03/13/52/343031352.db2.gz QOVQVKFKBHWTAA-MRVPVSSYSA-N 1 3 142.246 0.548 50 0 in-vitro ACAAHO CN1CCC[C@H](C[NH3+])C1 12953681 343032493 /nfs/dbraw/zinc/03/24/93/343032493.db2.gz KEDTYNCWGSIWBK-SSDOTTSWSA-N 1 3 128.219 0.287 50 0 in-vitro ACAAHO CN1CCC[C@@H](C[NH3+])C1 12953678 343032580 /nfs/dbraw/zinc/03/25/80/343032580.db2.gz KEDTYNCWGSIWBK-ZETCQYMHSA-N 1 3 128.219 0.287 50 0 in-vitro ACAAHO CN1CCC(C)([NH3+])CC1 14984344 343040675 /nfs/dbraw/zinc/04/06/75/343040675.db2.gz UWFBBVGIBJMNQS-UHFFFAOYSA-N 1 3 128.219 0.429 50 0 ACAAHO Cc1ccc(NC(=N)NC(N)=[NH2+])cc1 15924299 343043018 /nfs/dbraw/zinc/04/30/18/343043018.db2.gz ILEIGUXOYKZHRK-UHFFFAOYSA-N 1 3 191.238 0.825 50 0 ACAAHO CN1[C@H]2CCC[C@@H]1CC([NH3+])C2 16696633 343044302 /nfs/dbraw/zinc/04/43/02/343044302.db2.gz HTZWHTQVHWHSHN-CBLAIPOGSA-N 1 3 154.257 0.960 50 0 ACAAHO CN1CC[C@H]2[NH2+]CC[C@@H]2C1 18505191 343048292 /nfs/dbraw/zinc/04/82/92/343048292.db2.gz UFTKWLHJIFCQPP-HTQZYQBOSA-N 1 3 140.230 0.300 50 0 in-vitro ACAAHO CN1CC[C@@H]2[NH2+]CC[C@@H]2C1 18505189 343048394 /nfs/dbraw/zinc/04/83/94/343048394.db2.gz UFTKWLHJIFCQPP-SFYZADRCSA-N 1 3 140.230 0.300 50 0 in-vitro ACAAHO CN1CC[C@H]2C[NH2+]C[C@@H]2C1 18505183 343048399 /nfs/dbraw/zinc/04/83/99/343048399.db2.gz BNLKJYVQFIOOTE-JGVFFNPUSA-N 1 3 140.230 0.158 50 0 in-vitro ACAAHO C[C@H](C1CC[NH2+]CC1)N1CCOCC1 19088549 343049106 /nfs/dbraw/zinc/04/91/06/343049106.db2.gz GUDPYLAMWCTVNN-SNVBAGLBSA-N 1 3 198.310 0.707 50 0 in-vitro ACAAHO CN1CC[C@](C)(C[NH3+])C1 19088215 343049169 /nfs/dbraw/zinc/04/91/69/343049169.db2.gz HBEGEQPEVWXGGD-SSDOTTSWSA-N 1 3 128.219 0.287 50 0 in-vitro ACAAHO C[N@@H+]1CC[C@](C)(CN)C1 19088215 343049172 /nfs/dbraw/zinc/04/91/72/343049172.db2.gz HBEGEQPEVWXGGD-SSDOTTSWSA-N 1 3 128.219 0.287 50 0 in-vitro ACAAHO C[N@H+]1CC[C@](C)(CN)C1 19088215 343049174 /nfs/dbraw/zinc/04/91/74/343049174.db2.gz HBEGEQPEVWXGGD-SSDOTTSWSA-N 1 3 128.219 0.287 50 0 in-vitro ACAAHO C[NH2+]CCCN1CCCC1 19088556 343049290 /nfs/dbraw/zinc/04/92/90/343049290.db2.gz PBKBNZLWSVHLAG-UHFFFAOYSA-N 1 3 142.246 0.692 50 0 in-vitro ACAAHO CNCCC[NH+]1CCCC1 19088556 343049292 /nfs/dbraw/zinc/04/92/92/343049292.db2.gz PBKBNZLWSVHLAG-UHFFFAOYSA-N 1 3 142.246 0.692 50 0 in-vitro ACAAHO CN1CC[C@@](C)(C[NH3+])C1 19088212 343049443 /nfs/dbraw/zinc/04/94/43/343049443.db2.gz HBEGEQPEVWXGGD-ZETCQYMHSA-N 1 3 128.219 0.287 50 0 in-vitro ACAAHO C[N@@H+]1CC[C@@](C)(CN)C1 19088212 343049446 /nfs/dbraw/zinc/04/94/46/343049446.db2.gz HBEGEQPEVWXGGD-ZETCQYMHSA-N 1 3 128.219 0.287 50 0 in-vitro ACAAHO C[N@H+]1CC[C@@](C)(CN)C1 19088212 343049448 /nfs/dbraw/zinc/04/94/48/343049448.db2.gz HBEGEQPEVWXGGD-ZETCQYMHSA-N 1 3 128.219 0.287 50 0 in-vitro ACAAHO C[C@H](CC[NH3+])N(C)C 19091976 343050675 /nfs/dbraw/zinc/05/06/75/343050675.db2.gz HMNAAVUZNWPXDC-ZCFIWIBFSA-N 1 3 116.208 0.285 50 0 in-vitro ACAAHO C[C@H]1CN(CCCC[NH3+])C[C@H](C)O1 19402122 343054519 /nfs/dbraw/zinc/05/45/19/343054519.db2.gz ODJBPQYPAKLTSU-UWVGGRQHSA-N 1 3 186.299 0.835 50 0 in-vitro ACAAHO C[NH+](C)[C@]1(CN)CCSC1 19436343 343055124 /nfs/dbraw/zinc/05/51/24/343055124.db2.gz QSPJOBDYLWKZPW-ZETCQYMHSA-N 1 3 160.286 0.382 50 0 in-vitro ACAAHO CC1CC[NH+](C[C@H](O)CN)CC1 19685113 343058049 /nfs/dbraw/zinc/05/80/49/343058049.db2.gz YGYKZDYJRMQTLF-SECBINFHSA-N 1 3 172.272 0.038 50 0 in-vitro ACAAHO CC1CCN(C[C@H](O)C[NH3+])CC1 19685113 343058051 /nfs/dbraw/zinc/05/80/51/343058051.db2.gz YGYKZDYJRMQTLF-SECBINFHSA-N 1 3 172.272 0.038 50 0 in-vitro ACAAHO C[C@H](CCN)[NH+]1CCCC1 19673614 343058098 /nfs/dbraw/zinc/05/80/98/343058098.db2.gz SPZQIRUEJFYSEQ-MRVPVSSYSA-N 1 3 142.246 0.820 50 0 in-vitro ACAAHO CC1CC[NH+](C[C@@H](O)CN)CC1 19685112 343058240 /nfs/dbraw/zinc/05/82/40/343058240.db2.gz YGYKZDYJRMQTLF-VIFPVBQESA-N 1 3 172.272 0.038 50 0 in-vitro ACAAHO CC1CCN(C[C@@H](O)C[NH3+])CC1 19685112 343058241 /nfs/dbraw/zinc/05/82/41/343058241.db2.gz YGYKZDYJRMQTLF-VIFPVBQESA-N 1 3 172.272 0.038 50 0 in-vitro ACAAHO CC(C)N1CCN(CCC[NH3+])CC1 19688170 343058422 /nfs/dbraw/zinc/05/84/22/343058422.db2.gz IZXMGGLFJGYNBW-UHFFFAOYSA-N 1 3 185.315 0.361 50 0 in-vitro ACAAHO C[C@H](C[NH3+])N1CCCC1 19735764 343059347 /nfs/dbraw/zinc/05/93/47/343059347.db2.gz GUHQLUWDOMXRGQ-SSDOTTSWSA-N 1 3 128.219 0.429 50 0 in-vitro ACAAHO CNCCC[NH2+]C(C)C 19736979 343059395 /nfs/dbraw/zinc/05/93/95/343059395.db2.gz IOWKVIRYCFXIFG-UHFFFAOYSA-N 1 3 130.235 0.594 50 0 ACAAHO C[NH2+]CCCNC(C)C 19736979 343059396 /nfs/dbraw/zinc/05/93/96/343059396.db2.gz IOWKVIRYCFXIFG-UHFFFAOYSA-N 1 3 130.235 0.594 50 0 ACAAHO CC[C@H](C)[NH2+]CCCN 19736858 343059409 /nfs/dbraw/zinc/05/94/09/343059409.db2.gz RGAYJNGHWOMPBI-ZETCQYMHSA-N 1 3 130.235 0.723 50 0 ACAAHO CNCCC[NH2+]C(C)(C)C 19736951 343059484 /nfs/dbraw/zinc/05/94/84/343059484.db2.gz HMZPFQIVMODIQI-UHFFFAOYSA-N 1 3 144.262 0.984 50 0 ACAAHO C[NH2+]CCCNC[C@@H]1CCCO1 19736966 343059540 /nfs/dbraw/zinc/05/95/40/343059540.db2.gz TVVSDOKIXYZOIS-VIFPVBQESA-N 1 3 172.272 0.365 50 0 ACAAHO CNCCC[NH2+]CCCOC 19737020 343059851 /nfs/dbraw/zinc/05/98/51/343059851.db2.gz RLNFYTQNARRZGP-UHFFFAOYSA-N 1 3 160.261 0.222 50 0 ACAAHO C[NH2+]CCCNCCCOC 19737020 343059853 /nfs/dbraw/zinc/05/98/53/343059853.db2.gz RLNFYTQNARRZGP-UHFFFAOYSA-N 1 3 160.261 0.222 50 0 ACAAHO CCC[NH2+]CCCNC 19736991 343059921 /nfs/dbraw/zinc/05/99/21/343059921.db2.gz LAODUQWLGGBAKR-UHFFFAOYSA-N 1 3 130.235 0.596 50 0 ACAAHO CCCNCCC[NH2+]CC 19736992 343059999 /nfs/dbraw/zinc/05/99/99/343059999.db2.gz CCHLTSNIGITTBJ-UHFFFAOYSA-N 1 3 144.262 0.986 50 0 ACAAHO CC[C@H](C)[NH2+]CCCNC 19737015 343060059 /nfs/dbraw/zinc/06/00/59/343060059.db2.gz DTFURJXCALEPFG-QMMMGPOBSA-N 1 3 144.262 0.984 50 0 ACAAHO CN1CCN(CCCCC[NH3+])CC1 19794294 343060258 /nfs/dbraw/zinc/06/02/58/343060258.db2.gz XMYJIRKAMFCJSV-UHFFFAOYSA-N 1 3 185.315 0.363 50 0 ACAAHO C[C@H]1C[NH2+]C[C@H](C)N1CCN(C)C 19801235 343060982 /nfs/dbraw/zinc/06/09/82/343060982.db2.gz HPISDENDJFRNNH-UWVGGRQHSA-N 1 3 185.315 0.230 50 0 ACAAHO CCCN1CCN(CCC[NH3+])CC1 19933683 343064435 /nfs/dbraw/zinc/06/44/35/343064435.db2.gz DJOXCABHIQUIJR-UHFFFAOYSA-N 1 3 185.315 0.363 50 0 ACAAHO CN1CCCN([C@@H]2CCC[C@@H]2[NH3+])CC1 20260669 343070447 /nfs/dbraw/zinc/07/04/47/343070447.db2.gz VHYJFJACQXFBDM-WDEREUQCSA-N 1 3 197.326 0.504 50 0 in-vitro ACAAHO CC[C@@H](C[NH3+])N1CCCC1 20283437 343070739 /nfs/dbraw/zinc/07/07/39/343070739.db2.gz WMFCMIRCRKQLRO-QMMMGPOBSA-N 1 3 142.246 0.820 50 0 in-vitro ACAAHO CC[C@H](C[NH3+])N1CCCC1 20283440 343071260 /nfs/dbraw/zinc/07/12/60/343071260.db2.gz WMFCMIRCRKQLRO-MRVPVSSYSA-N 1 3 142.246 0.820 50 0 in-vitro ACAAHO C[C@H]1CN(C)CC[C@@H]1[NH3+] 22130073 343079144 /nfs/dbraw/zinc/07/91/44/343079144.db2.gz WLFDKDVGHUCVFY-BQBZGAKWSA-N 1 3 128.219 0.285 50 0 in-vitro ACAAHO C[C@H]1C[NH2+]C[C@@H](C)N1CCN(C)C 22910991 343082953 /nfs/dbraw/zinc/08/29/53/343082953.db2.gz HPISDENDJFRNNH-AOOOYVTPSA-N 1 3 185.315 0.230 50 0 ACAAHO CN(C)CCN(C)C1CC[NH2+]CC1 22926532 343082962 /nfs/dbraw/zinc/08/29/62/343082962.db2.gz OJSYQVSXEGDEID-UHFFFAOYSA-N 1 3 185.315 0.232 50 0 in-vitro ACAAHO C[C@H]1C[N@H+](C)CCCN1 23093931 343083329 /nfs/dbraw/zinc/08/33/29/343083329.db2.gz CPZHVHQMQBDZMW-ZETCQYMHSA-N 1 3 128.219 0.300 50 0 in-vitro ACAAHO C[C@H]1C[N@@H+](C)CCCN1 23093931 343083330 /nfs/dbraw/zinc/08/33/30/343083330.db2.gz CPZHVHQMQBDZMW-ZETCQYMHSA-N 1 3 128.219 0.300 50 0 in-vitro ACAAHO C[C@H]1CCCN1CC[NH3+] 37910070 343180545 /nfs/dbraw/zinc/18/05/45/343180545.db2.gz CWCJURPRDOORGY-ZETCQYMHSA-N 1 3 128.219 0.429 50 0 in-vitro ACAAHO CN1[C@H]2CC[C@@H]1CC[NH2+]C2 24115325 343085350 /nfs/dbraw/zinc/08/53/50/343085350.db2.gz NRCDIJJTFDJACX-SFYZADRCSA-N 1 3 140.230 0.443 50 0 ACAAHO C[N@@H+]1CC[C@H]2CNCC[C@@H]21 25877059 343086764 /nfs/dbraw/zinc/08/67/64/343086764.db2.gz APQINZAHFHXIRJ-YUMQZZPRSA-N 1 3 140.230 0.300 50 0 in-vitro ACAAHO C[N@H+]1CC[C@H]2CNCC[C@@H]21 25877059 343086765 /nfs/dbraw/zinc/08/67/65/343086765.db2.gz APQINZAHFHXIRJ-YUMQZZPRSA-N 1 3 140.230 0.300 50 0 in-vitro ACAAHO CN1CC[C@H]2C[NH2+]CC[C@@H]21 25877059 343086766 /nfs/dbraw/zinc/08/67/66/343086766.db2.gz APQINZAHFHXIRJ-YUMQZZPRSA-N 1 3 140.230 0.300 50 0 in-vitro ACAAHO C[N@@H+]1CC[C@@H]2CNCC[C@@H]21 25877056 343086900 /nfs/dbraw/zinc/08/69/00/343086900.db2.gz APQINZAHFHXIRJ-SFYZADRCSA-N 1 3 140.230 0.300 50 0 in-vitro ACAAHO C[N@H+]1CC[C@@H]2CNCC[C@@H]21 25877056 343086903 /nfs/dbraw/zinc/08/69/03/343086903.db2.gz APQINZAHFHXIRJ-SFYZADRCSA-N 1 3 140.230 0.300 50 0 in-vitro ACAAHO CN1CC[C@@H]2C[NH2+]CC[C@@H]21 25877056 343086906 /nfs/dbraw/zinc/08/69/06/343086906.db2.gz APQINZAHFHXIRJ-SFYZADRCSA-N 1 3 140.230 0.300 50 0 in-vitro ACAAHO C[C@H]1C[C@@H]([NH3+])CCN1 26460150 343088240 /nfs/dbraw/zinc/08/82/40/343088240.db2.gz ROCOIOKGIYJZNN-WDSKDSINSA-N 1 3 114.192 0.086 50 0 ACAAHO C[C@H]1C[C@@H](N)CC[NH2+]1 26460150 343088241 /nfs/dbraw/zinc/08/82/41/343088241.db2.gz ROCOIOKGIYJZNN-WDSKDSINSA-N 1 3 114.192 0.086 50 0 ACAAHO C[C@H]1C[C@H]([NH3+])CCN1 26460162 343088401 /nfs/dbraw/zinc/08/84/01/343088401.db2.gz ROCOIOKGIYJZNN-NTSWFWBYSA-N 1 3 114.192 0.086 50 0 ACAAHO C[C@H]1C[C@H](N)CC[NH2+]1 26460162 343088402 /nfs/dbraw/zinc/08/84/02/343088402.db2.gz ROCOIOKGIYJZNN-NTSWFWBYSA-N 1 3 114.192 0.086 50 0 ACAAHO CN1CCC[C@@H](C(N)=[NH2+])C1 26898062 343090877 /nfs/dbraw/zinc/09/08/77/343090877.db2.gz YOEDLRORQIKPJA-ZCFIWIBFSA-N 1 3 141.218 0.264 50 0 in-vitro ACAAHO CC[C@H](C)N1CC[C@@H]([NH3+])C1 31996782 343095351 /nfs/dbraw/zinc/09/53/51/343095351.db2.gz UYZDDPIZRFTWMM-JGVFFNPUSA-N 1 3 142.246 0.818 50 0 ACAAHO CCC[N@@H+]1CCC[C@@H](N)C1 32445511 343102359 /nfs/dbraw/zinc/10/23/59/343102359.db2.gz DXTMBWZGZFPDLS-MRVPVSSYSA-N 1 3 142.246 0.820 50 0 in-vitro ACAAHO CCC[N@H+]1CCC[C@@H](N)C1 32445511 343102361 /nfs/dbraw/zinc/10/23/61/343102361.db2.gz DXTMBWZGZFPDLS-MRVPVSSYSA-N 1 3 142.246 0.820 50 0 in-vitro ACAAHO CCC[N@@H+]1CCC[C@H](N)C1 32445512 343102397 /nfs/dbraw/zinc/10/23/97/343102397.db2.gz DXTMBWZGZFPDLS-QMMMGPOBSA-N 1 3 142.246 0.820 50 0 in-vitro ACAAHO CCC[N@H+]1CCC[C@H](N)C1 32445512 343102399 /nfs/dbraw/zinc/10/23/99/343102399.db2.gz DXTMBWZGZFPDLS-QMMMGPOBSA-N 1 3 142.246 0.820 50 0 in-vitro ACAAHO C[C@H](N)C[NH+]1CCCCC1 32546578 343102786 /nfs/dbraw/zinc/10/27/86/343102786.db2.gz ZFDABCDCTKLGOK-QMMMGPOBSA-N 1 3 142.246 0.820 50 0 in-vitro ACAAHO C[N@H+](C[C@H]1CCCO1)C1CCNCC1 32919237 343103885 /nfs/dbraw/zinc/10/38/85/343103885.db2.gz DOBMVARRMXTNME-LLVKDONJSA-N 1 3 198.310 0.849 50 0 ACAAHO C[N@@H+](C[C@H]1CCCO1)C1CCNCC1 32919237 343103887 /nfs/dbraw/zinc/10/38/87/343103887.db2.gz DOBMVARRMXTNME-LLVKDONJSA-N 1 3 198.310 0.849 50 0 ACAAHO C[N@H+](C[C@@H]1CCCO1)C1CCNCC1 32919235 343103944 /nfs/dbraw/zinc/10/39/44/343103944.db2.gz DOBMVARRMXTNME-NSHDSACASA-N 1 3 198.310 0.849 50 0 ACAAHO C[N@@H+](C[C@@H]1CCCO1)C1CCNCC1 32919235 343103946 /nfs/dbraw/zinc/10/39/46/343103946.db2.gz DOBMVARRMXTNME-NSHDSACASA-N 1 3 198.310 0.849 50 0 ACAAHO C[N@H+](CCN)C1CC1 34060327 343108928 /nfs/dbraw/zinc/10/89/28/343108928.db2.gz BOGOVRPYKWYEKM-UHFFFAOYSA-N 1 3 114.192 0.039 50 0 in-vitro ACAAHO C[N@@H+](CCN)C1CC1 34060327 343108930 /nfs/dbraw/zinc/10/89/30/343108930.db2.gz BOGOVRPYKWYEKM-UHFFFAOYSA-N 1 3 114.192 0.039 50 0 in-vitro ACAAHO C[N@@H+]1CC[C@@H]2NCCC[C@@H]2C1 34468165 343119573 /nfs/dbraw/zinc/11/95/73/343119573.db2.gz BMRRCEKQTKZDPU-BDAKNGLRSA-N 1 3 154.257 0.690 50 0 in-vitro ACAAHO CN1CC[C@@H]2[NH2+]CCC[C@@H]2C1 34468165 343119571 /nfs/dbraw/zinc/11/95/71/343119571.db2.gz BMRRCEKQTKZDPU-BDAKNGLRSA-N 1 3 154.257 0.690 50 0 in-vitro ACAAHO C[N@H+]1CC[C@@H]2NCCC[C@@H]2C1 34468165 343119576 /nfs/dbraw/zinc/11/95/76/343119576.db2.gz BMRRCEKQTKZDPU-BDAKNGLRSA-N 1 3 154.257 0.690 50 0 in-vitro ACAAHO CN1CC[C@H]2[NH2+]CCC[C@@H]2C1 34468163 343119607 /nfs/dbraw/zinc/11/96/07/343119607.db2.gz BMRRCEKQTKZDPU-RKDXNWHRSA-N 1 3 154.257 0.690 50 0 in-vitro ACAAHO C[N@@H+]1CC[C@H]2NCCC[C@@H]2C1 34468163 343119609 /nfs/dbraw/zinc/11/96/09/343119609.db2.gz BMRRCEKQTKZDPU-RKDXNWHRSA-N 1 3 154.257 0.690 50 0 in-vitro ACAAHO C[N@H+]1CC[C@H]2NCCC[C@@H]2C1 34468163 343119611 /nfs/dbraw/zinc/11/96/11/343119611.db2.gz BMRRCEKQTKZDPU-RKDXNWHRSA-N 1 3 154.257 0.690 50 0 in-vitro ACAAHO C[C@H]([NH3+])[C@@H]1CCCCN1 34927092 343125794 /nfs/dbraw/zinc/12/57/94/343125794.db2.gz JBZRHQMTFCUHPD-BQBZGAKWSA-N 1 3 128.219 0.476 50 0 ACAAHO C[C@H]([NH3+])[C@H]1CCCCN1 34927094 343125846 /nfs/dbraw/zinc/12/58/46/343125846.db2.gz JBZRHQMTFCUHPD-NKWVEPMBSA-N 1 3 128.219 0.476 50 0 ACAAHO C[C@](N)(C[NH3+])C1CC1 35676909 343136532 /nfs/dbraw/zinc/13/65/32/343136532.db2.gz JXECWUINHWCLRW-LURJTMIESA-N 1 3 114.192 0.073 50 0 in-vitro ACAAHO CC[C@](C)(N)C[NH3+] 35676984 343136582 /nfs/dbraw/zinc/13/65/82/343136582.db2.gz NMUURUZMXPDLAB-YFKPBYRVSA-N 1 3 102.181 0.073 50 0 in-vitro ACAAHO CC[C@@](C)(N)C[NH3+] 35676985 343136824 /nfs/dbraw/zinc/13/68/24/343136824.db2.gz NMUURUZMXPDLAB-RXMQYKEDSA-N 1 3 102.181 0.073 50 0 in-vitro ACAAHO C[N@H+](CCCO)C1CCNCC1 36300844 343143481 /nfs/dbraw/zinc/14/34/81/343143481.db2.gz RSMGBDMEDZHITB-UHFFFAOYSA-N 1 3 172.272 0.053 50 0 in-vitro ACAAHO C[N@@H+](CCCO)C1CCNCC1 36300844 343143483 /nfs/dbraw/zinc/14/34/83/343143483.db2.gz RSMGBDMEDZHITB-UHFFFAOYSA-N 1 3 172.272 0.053 50 0 in-vitro ACAAHO C[NH2+]C1CCN(C2CCOCC2)CC1 36319880 343144017 /nfs/dbraw/zinc/14/40/17/343144017.db2.gz HKVNOHYPJPWWRB-UHFFFAOYSA-N 1 3 198.310 0.849 50 0 ACAAHO CNC1CC[NH+](C2CCOCC2)CC1 36319880 343144018 /nfs/dbraw/zinc/14/40/18/343144018.db2.gz HKVNOHYPJPWWRB-UHFFFAOYSA-N 1 3 198.310 0.849 50 0 ACAAHO C[C@H]1C[C@H]([NH3+])[C@H](C)CN1C 36907424 343153670 /nfs/dbraw/zinc/15/36/70/343153670.db2.gz QDZDLPPKTNOOAE-CSMHCCOUSA-N 1 3 142.246 0.674 50 0 in-vitro ACAAHO C[C@H]1C[C@@H]([NH3+])[C@H](C)CN1C 36907426 343153773 /nfs/dbraw/zinc/15/37/73/343153773.db2.gz QDZDLPPKTNOOAE-GJMOJQLCSA-N 1 3 142.246 0.674 50 0 in-vitro ACAAHO CN1CCC[C@H](C(N)=[NH2+])C1 37263104 343164912 /nfs/dbraw/zinc/16/49/12/343164912.db2.gz YOEDLRORQIKPJA-LURJTMIESA-N 1 3 141.218 0.264 50 0 in-vitro ACAAHO C[C@H](O)CN(C)C1CC[NH2+]CC1 37688241 343174069 /nfs/dbraw/zinc/17/40/69/343174069.db2.gz QTSRPCVMANIMGS-QMMMGPOBSA-N 1 3 172.272 0.051 50 0 in-vitro ACAAHO C[C@H](O)C[N@H+](C)C1CCNCC1 37688241 343174070 /nfs/dbraw/zinc/17/40/70/343174070.db2.gz QTSRPCVMANIMGS-QMMMGPOBSA-N 1 3 172.272 0.051 50 0 in-vitro ACAAHO C[C@H](O)C[N@@H+](C)C1CCNCC1 37688241 343174071 /nfs/dbraw/zinc/17/40/71/343174071.db2.gz QTSRPCVMANIMGS-QMMMGPOBSA-N 1 3 172.272 0.051 50 0 in-vitro ACAAHO CC[C@H](O)CN1CCC([NH3+])CC1 37688251 343174078 /nfs/dbraw/zinc/17/40/78/343174078.db2.gz ZPDWBRRPHYDKFH-VIFPVBQESA-N 1 3 172.272 0.180 50 0 in-vitro ACAAHO C[C@H]1CCC[N@@H+]1CCCN 37910068 343180292 /nfs/dbraw/zinc/18/02/92/343180292.db2.gz IIHQYQVGFVPFFI-QMMMGPOBSA-N 1 3 142.246 0.820 50 0 ACAAHO C[C@H]1CCC[N@H+]1CCCN 37910068 343180293 /nfs/dbraw/zinc/18/02/93/343180293.db2.gz IIHQYQVGFVPFFI-QMMMGPOBSA-N 1 3 142.246 0.820 50 0 ACAAHO CC(C)[NH2+]C1CCNCC1 38040469 343183479 /nfs/dbraw/zinc/18/34/79/343183479.db2.gz GINABUAPACIWCA-UHFFFAOYSA-N 1 3 142.246 0.736 50 0 in-vitro ACAAHO CC(C)[NH2+]C[C@@H]1CCCNC1 38340248 343187412 /nfs/dbraw/zinc/18/74/12/343187412.db2.gz NNFVUEAMGPGPTA-SECBINFHSA-N 1 3 156.273 0.984 50 0 in-vitro ACAAHO C[C@H]([C@@H]1CC[NH2+]C1)N(C)C 38415750 343188177 /nfs/dbraw/zinc/18/81/77/343188177.db2.gz NNGZGGWCIUUAEX-HTQZYQBOSA-N 1 3 142.246 0.546 50 0 ACAAHO C[C@@H]([C@H]1CC[NH2+]C1)N(C)C 38582271 343189242 /nfs/dbraw/zinc/18/92/42/343189242.db2.gz NNGZGGWCIUUAEX-YUMQZZPRSA-N 1 3 142.246 0.546 50 0 ACAAHO CCC(N)(CC)C[NH3+] 38644388 343189605 /nfs/dbraw/zinc/18/96/05/343189605.db2.gz ZVZPXKGMHIJPET-UHFFFAOYSA-N 1 3 116.208 0.463 50 0 in-vitro ACAAHO CCCC[C@@H](N)C[NH3+] 38624278 343189747 /nfs/dbraw/zinc/18/97/47/343189747.db2.gz JVQUBHIPPUVHCN-ZCFIWIBFSA-N 1 3 116.208 0.463 50 0 in-vitro ACAAHO CCCC[C@H](N)C[NH3+] 38624274 343189760 /nfs/dbraw/zinc/18/97/60/343189760.db2.gz JVQUBHIPPUVHCN-LURJTMIESA-N 1 3 116.208 0.463 50 0 in-vitro ACAAHO C[C@H]([C@H]1CC[NH2+]C1)N(C)C 38809934 343190701 /nfs/dbraw/zinc/19/07/01/343190701.db2.gz NNGZGGWCIUUAEX-SFYZADRCSA-N 1 3 142.246 0.546 50 0 ACAAHO C[C@H]1[C@H](N)C2CC[NH+]1CC2 39078636 343196607 /nfs/dbraw/zinc/19/66/07/343196607.db2.gz NIBLFQFBAYHCQS-XPUUQOCRSA-N 1 3 140.230 0.428 50 0 ACAAHO C[NH+](C)[C@@H]1CCC[C@@H]1N 40162785 343215208 /nfs/dbraw/zinc/21/52/08/343215208.db2.gz VCJNAZAMCYBDCP-NKWVEPMBSA-N 1 3 128.219 0.428 50 0 ACAAHO C[NH+](C)[C@@H]1CCC[C@H]1N 40162787 343215234 /nfs/dbraw/zinc/21/52/34/343215234.db2.gz VCJNAZAMCYBDCP-RNFRBKRXSA-N 1 3 128.219 0.428 50 0 in-vitro ACAAHO C[NH+](C)[C@H]1CCC[C@H]1N 40162788 343215371 /nfs/dbraw/zinc/21/53/71/343215371.db2.gz VCJNAZAMCYBDCP-RQJHMYQMSA-N 1 3 128.219 0.428 50 0 ACAAHO C[C@](N)(C[NH2+]C1CC1)C1CC1 40408448 343217969 /nfs/dbraw/zinc/21/79/69/343217969.db2.gz HKUUDIPOJVUKCV-VIFPVBQESA-N 1 3 154.257 0.866 50 0 in-vitro ACAAHO C[C@]([NH3+])(CNC1CC1)C1CC1 40408448 343217970 /nfs/dbraw/zinc/21/79/70/343217970.db2.gz HKUUDIPOJVUKCV-VIFPVBQESA-N 1 3 154.257 0.866 50 0 in-vitro ACAAHO CC(C)NC1(CO)CC[NH2+]CC1 40695512 343221312 /nfs/dbraw/zinc/22/13/12/343221312.db2.gz UIXASGLQDYPRTR-UHFFFAOYSA-N 1 3 172.272 0.099 50 0 ACAAHO C[NH2+]C1CCN(C[C@H]2CCOC2)CC1 41045888 343226745 /nfs/dbraw/zinc/22/67/45/343226745.db2.gz PNFYNBBBJIYYNV-SNVBAGLBSA-N 1 3 198.310 0.707 50 0 in-vitro ACAAHO CNC1CC[NH+](C[C@H]2CCOC2)CC1 41045888 343226747 /nfs/dbraw/zinc/22/67/47/343226747.db2.gz PNFYNBBBJIYYNV-SNVBAGLBSA-N 1 3 198.310 0.707 50 0 in-vitro ACAAHO C[NH2+]C1CCN(C[C@@H]2CCOC2)CC1 41045887 343226804 /nfs/dbraw/zinc/22/68/04/343226804.db2.gz PNFYNBBBJIYYNV-JTQLQIEISA-N 1 3 198.310 0.707 50 0 in-vitro ACAAHO CNC1CC[NH+](C[C@@H]2CCOC2)CC1 41045887 343226806 /nfs/dbraw/zinc/22/68/06/343226806.db2.gz PNFYNBBBJIYYNV-JTQLQIEISA-N 1 3 198.310 0.707 50 0 in-vitro ACAAHO CC(C)[C@](C)(N)C[NH3+] 41053630 343227999 /nfs/dbraw/zinc/22/79/99/343227999.db2.gz CUGUEZKINWGNPZ-ZCFIWIBFSA-N 1 3 116.208 0.319 50 0 in-vitro ACAAHO CC(C)[C@@](C)(N)C[NH3+] 41053631 343228127 /nfs/dbraw/zinc/22/81/27/343228127.db2.gz CUGUEZKINWGNPZ-LURJTMIESA-N 1 3 116.208 0.319 50 0 in-vitro ACAAHO CCC[NH2+]CCN1CCN(CC)CC1 41210051 343232632 /nfs/dbraw/zinc/23/26/32/343232632.db2.gz NXVKOVOTQZRQOR-UHFFFAOYSA-N 1 3 199.342 0.624 50 0 in-vitro ACAAHO CN1CCC[C@H]([NH3+])CC1 44682198 343267959 /nfs/dbraw/zinc/26/79/59/343267959.db2.gz LYRZFDLVKYYDOX-ZETCQYMHSA-N 1 3 128.219 0.429 50 0 in-vitro ACAAHO CN1C[C@@H]2CC[C@H](C1)C2[NH3+] 47845176 343273193 /nfs/dbraw/zinc/27/31/93/343273193.db2.gz OMNZTTYSHLWCDQ-DHBOJHSNSA-N 1 3 140.230 0.285 50 0 ACAAHO C[NH2+]CCNCCN1CCCCC1 49474788 343275382 /nfs/dbraw/zinc/27/53/82/343275382.db2.gz MXJZSEKNMCIACQ-UHFFFAOYSA-N 1 3 185.315 0.281 50 0 ACAAHO CC(C)N1CCN([C@H]2CC[NH2+]C2)CC1 51783094 343293069 /nfs/dbraw/zinc/29/30/69/343293069.db2.gz QNLRCNJRLZNKBD-NSHDSACASA-N 1 3 197.326 0.374 50 0 ACAAHO CC(C)N1CCN([C@@H]2CC[NH2+]C2)CC1 51783093 343293112 /nfs/dbraw/zinc/29/31/12/343293112.db2.gz QNLRCNJRLZNKBD-LLVKDONJSA-N 1 3 197.326 0.374 50 0 ACAAHO CN(CC1CC1)C[C@@H]1CC[NH2+]C1 51889575 343295529 /nfs/dbraw/zinc/29/55/29/343295529.db2.gz OCCRWIBMVVTWSL-SNVBAGLBSA-N 1 3 168.284 0.938 50 0 in-vitro ACAAHO CC(C)N(CCNC(N)=[NH2+])C(C)C 53278560 343313832 /nfs/dbraw/zinc/31/38/32/343313832.db2.gz OIICKCREWPPFAF-UHFFFAOYSA-N 1 3 186.303 0.588 50 0 ACAAHO C[N@@H+]1CC[C@@](C)(N)C1 59756329 343347454 /nfs/dbraw/zinc/34/74/54/343347454.db2.gz CTCROLHSTQLQKI-ZCFIWIBFSA-N 1 3 114.192 0.039 50 0 ACAAHO C[N@H+]1CC[C@@](C)(N)C1 59756329 343347456 /nfs/dbraw/zinc/34/74/56/343347456.db2.gz CTCROLHSTQLQKI-ZCFIWIBFSA-N 1 3 114.192 0.039 50 0 ACAAHO C[N@@H+]1CC[C@](C)(N)C1 59756328 343347667 /nfs/dbraw/zinc/34/76/67/343347667.db2.gz CTCROLHSTQLQKI-LURJTMIESA-N 1 3 114.192 0.039 50 0 ACAAHO C[N@H+]1CC[C@](C)(N)C1 59756328 343347668 /nfs/dbraw/zinc/34/76/68/343347668.db2.gz CTCROLHSTQLQKI-LURJTMIESA-N 1 3 114.192 0.039 50 0 ACAAHO C[C@H]1CN(CCC[NH3+])CCCO1 61914797 343367207 /nfs/dbraw/zinc/36/72/07/343367207.db2.gz YKELQXIWZFQQQS-VIFPVBQESA-N 1 3 172.272 0.446 50 0 in-vitro ACAAHO C[C@@H]1CNCCC[N@@H+]1C 62566219 343374759 /nfs/dbraw/zinc/37/47/59/343374759.db2.gz ZEWCWIZCJWSJFN-SSDOTTSWSA-N 1 3 128.219 0.300 50 0 ACAAHO C[C@@H]1CNCCC[N@H+]1C 62566219 343374761 /nfs/dbraw/zinc/37/47/61/343374761.db2.gz ZEWCWIZCJWSJFN-SSDOTTSWSA-N 1 3 128.219 0.300 50 0 ACAAHO CC1(C)CNCCC[NH2+]1 62566223 343375170 /nfs/dbraw/zinc/37/51/70/343375170.db2.gz BCPHESVFXXEVHA-UHFFFAOYSA-N 1 3 128.219 0.348 50 0 ACAAHO C[C@H]1CNCCC[N@@H+]1C 62566222 343375577 /nfs/dbraw/zinc/37/55/77/343375577.db2.gz ZEWCWIZCJWSJFN-ZETCQYMHSA-N 1 3 128.219 0.300 50 0 ACAAHO C[C@H]1CNCCC[N@H+]1C 62566222 343375579 /nfs/dbraw/zinc/37/55/79/343375579.db2.gz ZEWCWIZCJWSJFN-ZETCQYMHSA-N 1 3 128.219 0.300 50 0 ACAAHO C[N@@H+]1CCCNC(C)(C)C1 62566270 343375615 /nfs/dbraw/zinc/37/56/15/343375615.db2.gz GNFASXVYRCRJLO-UHFFFAOYSA-N 1 3 142.246 0.690 50 0 ACAAHO C[N@H+]1CCCNC(C)(C)C1 62566270 343375617 /nfs/dbraw/zinc/37/56/17/343375617.db2.gz GNFASXVYRCRJLO-UHFFFAOYSA-N 1 3 142.246 0.690 50 0 ACAAHO C[N@@H+]1CCCNCC1(C)C 62566261 343375677 /nfs/dbraw/zinc/37/56/77/343375677.db2.gz UICVMISNXHDJGK-UHFFFAOYSA-N 1 3 142.246 0.690 50 0 ACAAHO C[N@H+]1CCCNCC1(C)C 62566261 343375679 /nfs/dbraw/zinc/37/56/79/343375679.db2.gz UICVMISNXHDJGK-UHFFFAOYSA-N 1 3 142.246 0.690 50 0 ACAAHO CC1(CN2CCOCC2)CC[NH2+]CC1 62841609 343383338 /nfs/dbraw/zinc/38/33/38/343383338.db2.gz JOBGQESUECMKSS-UHFFFAOYSA-N 1 3 198.310 0.708 50 0 in-vitro ACAAHO CN(C)[C@H]1CCC[NH2+]CC1 67425238 343410644 /nfs/dbraw/zinc/41/06/44/343410644.db2.gz CPQNSCBDTYTUGF-QMMMGPOBSA-N 1 3 142.246 0.690 50 0 in-vitro ACAAHO CN(C)[C@@H]1CCC[NH2+]CC1 67425236 343410717 /nfs/dbraw/zinc/41/07/17/343410717.db2.gz CPQNSCBDTYTUGF-MRVPVSSYSA-N 1 3 142.246 0.690 50 0 in-vitro ACAAHO C[N@@H+](C1CCNCC1)[C@@H]1CCOC1 70072525 343473714 /nfs/dbraw/zinc/47/37/14/343473714.db2.gz HMJZJSFFKWTYGW-SNVBAGLBSA-N 1 3 184.283 0.459 50 0 ACAAHO C[N@H+](C1CCNCC1)[C@@H]1CCOC1 70072525 343473715 /nfs/dbraw/zinc/47/37/15/343473715.db2.gz HMJZJSFFKWTYGW-SNVBAGLBSA-N 1 3 184.283 0.459 50 0 ACAAHO C[N@@H+](C1CCNCC1)[C@H]1CCOC1 70072526 343473977 /nfs/dbraw/zinc/47/39/77/343473977.db2.gz HMJZJSFFKWTYGW-JTQLQIEISA-N 1 3 184.283 0.459 50 0 ACAAHO C[N@H+](C1CCNCC1)[C@H]1CCOC1 70072526 343473981 /nfs/dbraw/zinc/47/39/81/343473981.db2.gz HMJZJSFFKWTYGW-JTQLQIEISA-N 1 3 184.283 0.459 50 0 ACAAHO C[C@H]([NH3+])C(C)(C)CN(C)C 71372463 343552475 /nfs/dbraw/zinc/55/24/75/343552475.db2.gz ICEDGCVQOZKTIH-ZETCQYMHSA-N 1 3 144.262 0.921 50 0 in-vitro ACAAHO CN(C)[C@H]1CC[C@H]([NH3+])C1 71495210 343554006 /nfs/dbraw/zinc/55/40/06/343554006.db2.gz JKGFHDQYKCAVBW-BQBZGAKWSA-N 1 3 128.219 0.428 50 0 ACAAHO CN(C)[C@@H]1CC[C@@H]([NH3+])C1 71495211 343554014 /nfs/dbraw/zinc/55/40/14/343554014.db2.gz JKGFHDQYKCAVBW-RNFRBKRXSA-N 1 3 128.219 0.428 50 0 ACAAHO CN(C)[C@@H]1CCC[C@@H]([NH3+])C1 71495324 343554050 /nfs/dbraw/zinc/55/40/50/343554050.db2.gz KKGNWXHXFXNADS-HTQZYQBOSA-N 1 3 142.246 0.818 50 0 in-vitro ACAAHO CN(C)[C@@H]1CC[C@H]([NH3+])C1 71495209 343554157 /nfs/dbraw/zinc/55/41/57/343554157.db2.gz JKGFHDQYKCAVBW-NKWVEPMBSA-N 1 3 128.219 0.428 50 0 ACAAHO CN(C)[C@H]1CCC[C@H]([NH3+])C1 71495323 343554277 /nfs/dbraw/zinc/55/42/77/343554277.db2.gz KKGNWXHXFXNADS-YUMQZZPRSA-N 1 3 142.246 0.818 50 0 in-vitro ACAAHO CN(C)[C@H]1CCC[C@@H]([NH3+])C1 71495325 343554286 /nfs/dbraw/zinc/55/42/86/343554286.db2.gz KKGNWXHXFXNADS-SFYZADRCSA-N 1 3 142.246 0.818 50 0 in-vitro ACAAHO CN1CCN([C@@H]2CC[C@@H]([NH3+])C2)CC1 71499442 343554927 /nfs/dbraw/zinc/55/49/27/343554927.db2.gz GOJZQFAKBDQWEN-NXEZZACHSA-N 1 3 183.299 0.114 50 0 ACAAHO CN1CCN([C@H]2CC[C@H]([NH3+])C2)CC1 71499440 343555281 /nfs/dbraw/zinc/55/52/81/343555281.db2.gz GOJZQFAKBDQWEN-UWVGGRQHSA-N 1 3 183.299 0.114 50 0 ACAAHO CN1CCN([C@@H]2CC[C@H]([NH3+])C2)CC1 71499439 343555347 /nfs/dbraw/zinc/55/53/47/343555347.db2.gz GOJZQFAKBDQWEN-VHSXEESVSA-N 1 3 183.299 0.114 50 0 ACAAHO CN(C)CCN(C)[C@@H]1CCC[NH2+]C1 71738600 343557431 /nfs/dbraw/zinc/55/74/31/343557431.db2.gz DDSOEYFRYOZCKF-SNVBAGLBSA-N 1 3 185.315 0.232 50 0 ACAAHO CN(C)CCN(C)[C@H]1CCC[NH2+]C1 71738601 343557667 /nfs/dbraw/zinc/55/76/67/343557667.db2.gz DDSOEYFRYOZCKF-JTQLQIEISA-N 1 3 185.315 0.232 50 0 ACAAHO C[C@@]1(N)C[NH+]2CCC1CC2 71864052 343559557 /nfs/dbraw/zinc/55/95/57/343559557.db2.gz PLFBGAXIQJPOEX-MRVPVSSYSA-N 1 3 140.230 0.429 50 0 ACAAHO C[C@]1(N)C[NH+]2CCC1CC2 71864051 343559578 /nfs/dbraw/zinc/55/95/78/343559578.db2.gz PLFBGAXIQJPOEX-QMMMGPOBSA-N 1 3 140.230 0.429 50 0 ACAAHO CN(C)CCC(C)(C)[NH3+] 72232736 343567678 /nfs/dbraw/zinc/56/76/78/343567678.db2.gz XJZJEGHBTQCDKG-UHFFFAOYSA-N 1 3 130.235 0.675 50 0 ACAAHO CC(C)N1C[C@H](C)[C@@H]([NH3+])C1 74941865 343574999 /nfs/dbraw/zinc/57/49/99/343574999.db2.gz GUDNKWNWSKSETH-YUMQZZPRSA-N 1 3 142.246 0.674 50 0 in-vitro ACAAHO CC(C)N1C[C@@H](C)[C@@H]([NH3+])C1 74941863 343575094 /nfs/dbraw/zinc/57/50/94/343575094.db2.gz GUDNKWNWSKSETH-SFYZADRCSA-N 1 3 142.246 0.674 50 0 in-vitro ACAAHO CN1CCC[C@@](C)(C[NH3+])C1 77260420 343580522 /nfs/dbraw/zinc/58/05/22/343580522.db2.gz YTUPLWQBDZSEKJ-QMMMGPOBSA-N 1 3 142.246 0.677 50 0 in-vitro ACAAHO C[N@@H+]1CCC[C@@](C)(CN)C1 77260420 343580524 /nfs/dbraw/zinc/58/05/24/343580524.db2.gz YTUPLWQBDZSEKJ-QMMMGPOBSA-N 1 3 142.246 0.677 50 0 in-vitro ACAAHO C[N@H+]1CCC[C@@](C)(CN)C1 77260420 343580525 /nfs/dbraw/zinc/58/05/25/343580525.db2.gz YTUPLWQBDZSEKJ-QMMMGPOBSA-N 1 3 142.246 0.677 50 0 in-vitro ACAAHO CN1CCC[C@](C)(C[NH3+])C1 77260419 343580807 /nfs/dbraw/zinc/58/08/07/343580807.db2.gz YTUPLWQBDZSEKJ-MRVPVSSYSA-N 1 3 142.246 0.677 50 0 in-vitro ACAAHO C[N@@H+]1CCC[C@](C)(CN)C1 77260419 343580811 /nfs/dbraw/zinc/58/08/11/343580811.db2.gz YTUPLWQBDZSEKJ-MRVPVSSYSA-N 1 3 142.246 0.677 50 0 in-vitro ACAAHO C[N@H+]1CCC[C@](C)(CN)C1 77260419 343580813 /nfs/dbraw/zinc/58/08/13/343580813.db2.gz YTUPLWQBDZSEKJ-MRVPVSSYSA-N 1 3 142.246 0.677 50 0 in-vitro ACAAHO CN1CCC[C@H]2C[NH2+]CC[C@@H]21 78210760 343582325 /nfs/dbraw/zinc/58/23/25/343582325.db2.gz KAWCNZLKKVCXSN-IUCAKERBSA-N 1 3 154.257 0.690 50 0 in-vitro ACAAHO C[N@@H+]1CCC[C@H]2CNCC[C@@H]21 78210760 343582326 /nfs/dbraw/zinc/58/23/26/343582326.db2.gz KAWCNZLKKVCXSN-IUCAKERBSA-N 1 3 154.257 0.690 50 0 in-vitro ACAAHO C[N@H+]1CCC[C@H]2CNCC[C@@H]21 78210760 343582327 /nfs/dbraw/zinc/58/23/27/343582327.db2.gz KAWCNZLKKVCXSN-IUCAKERBSA-N 1 3 154.257 0.690 50 0 in-vitro ACAAHO CN1CCC[C@@H]2C[NH2+]CC[C@@H]21 78210761 343582440 /nfs/dbraw/zinc/58/24/40/343582440.db2.gz KAWCNZLKKVCXSN-BDAKNGLRSA-N 1 3 154.257 0.690 50 0 in-vitro ACAAHO C[N@@H+]1CCC[C@@H]2CNCC[C@@H]21 78210761 343582441 /nfs/dbraw/zinc/58/24/41/343582441.db2.gz KAWCNZLKKVCXSN-BDAKNGLRSA-N 1 3 154.257 0.690 50 0 in-vitro ACAAHO C[N@H+]1CCC[C@@H]2CNCC[C@@H]21 78210761 343582443 /nfs/dbraw/zinc/58/24/43/343582443.db2.gz KAWCNZLKKVCXSN-BDAKNGLRSA-N 1 3 154.257 0.690 50 0 in-vitro ACAAHO CN(C)C1CC([NH3+])C1 78725007 343584388 /nfs/dbraw/zinc/58/43/88/343584388.db2.gz JNMHKIHUTNBSJN-UHFFFAOYSA-N 1 3 114.192 0.038 50 0 in-vitro ACAAHO C[C@H](CN)[C@H]1CCC[N@@H+]1C 82028005 343594871 /nfs/dbraw/zinc/59/48/71/343594871.db2.gz BDFFLNPSIJVLES-HTQZYQBOSA-N 1 3 142.246 0.675 50 0 in-vitro ACAAHO C[C@H](CN)[C@H]1CCC[N@H+]1C 82028005 343594875 /nfs/dbraw/zinc/59/48/75/343594875.db2.gz BDFFLNPSIJVLES-HTQZYQBOSA-N 1 3 142.246 0.675 50 0 in-vitro ACAAHO CC1([NH3+])CCNCC1 82046523 343595116 /nfs/dbraw/zinc/59/51/16/343595116.db2.gz RZOQTVTZVPADOP-UHFFFAOYSA-N 1 3 114.192 0.087 50 0 in-vitro ACAAHO C[C@H](CN)[C@@H]1CCC[N@@H+]1C 82028003 343595181 /nfs/dbraw/zinc/59/51/81/343595181.db2.gz BDFFLNPSIJVLES-SFYZADRCSA-N 1 3 142.246 0.675 50 0 in-vitro ACAAHO C[C@H](CN)[C@@H]1CCC[N@H+]1C 82028003 343595182 /nfs/dbraw/zinc/59/51/82/343595182.db2.gz BDFFLNPSIJVLES-SFYZADRCSA-N 1 3 142.246 0.675 50 0 in-vitro ACAAHO CC[C@@H]1C[N@H+](C)CCCN1 82409573 343602283 /nfs/dbraw/zinc/60/22/83/343602283.db2.gz GQRSANGDSYJTQN-MRVPVSSYSA-N 1 3 142.246 0.690 50 0 in-vitro ACAAHO CC[C@@H]1C[N@@H+](C)CCCN1 82409573 343602287 /nfs/dbraw/zinc/60/22/87/343602287.db2.gz GQRSANGDSYJTQN-MRVPVSSYSA-N 1 3 142.246 0.690 50 0 in-vitro ACAAHO Cc1nc2c([nH]1)CC[C@@H]([NH3+])C2 82407965 343602297 /nfs/dbraw/zinc/60/22/97/343602297.db2.gz JGCNHPQMPGHGHT-ZCFIWIBFSA-N 1 3 151.213 0.534 50 0 in-vitro ACAAHO C[N@@H+]1CC[C@@H]2CNCC[C@H]21 82410151 343602417 /nfs/dbraw/zinc/60/24/17/343602417.db2.gz APQINZAHFHXIRJ-HTQZYQBOSA-N 1 3 140.230 0.300 50 0 in-vitro ACAAHO C[N@H+]1CC[C@@H]2CNCC[C@H]21 82410151 343602420 /nfs/dbraw/zinc/60/24/20/343602420.db2.gz APQINZAHFHXIRJ-HTQZYQBOSA-N 1 3 140.230 0.300 50 0 in-vitro ACAAHO CN1CC[C@@H]2C[NH2+]CC[C@H]21 82410151 343602423 /nfs/dbraw/zinc/60/24/23/343602423.db2.gz APQINZAHFHXIRJ-HTQZYQBOSA-N 1 3 140.230 0.300 50 0 in-vitro ACAAHO CN1CC[C@H]([NH3+])C(C)(C)C1 82409604 343602463 /nfs/dbraw/zinc/60/24/63/343602463.db2.gz NQAINYVXJLGSMR-ZETCQYMHSA-N 1 3 142.246 0.675 50 0 ACAAHO CN1CC[C@H]2C[NH2+]C[C@H]2C1 82410152 343602574 /nfs/dbraw/zinc/60/25/74/343602574.db2.gz BNLKJYVQFIOOTE-YUMQZZPRSA-N 1 3 140.230 0.158 50 0 in-vitro ACAAHO CN1CC[C@@H]([NH3+])C(C)(C)C1 82409605 343602615 /nfs/dbraw/zinc/60/26/15/343602615.db2.gz NQAINYVXJLGSMR-SSDOTTSWSA-N 1 3 142.246 0.675 50 0 ACAAHO CN1CCC[C@@H]2C[NH2+]CC[C@H]21 82406923 343602623 /nfs/dbraw/zinc/60/26/23/343602623.db2.gz KAWCNZLKKVCXSN-RKDXNWHRSA-N 1 3 154.257 0.690 50 0 in-vitro ACAAHO C[N@@H+]1CCC[C@@H]2CNCC[C@H]21 82406923 343602626 /nfs/dbraw/zinc/60/26/26/343602626.db2.gz KAWCNZLKKVCXSN-RKDXNWHRSA-N 1 3 154.257 0.690 50 0 in-vitro ACAAHO C[N@H+]1CCC[C@@H]2CNCC[C@H]21 82406923 343602628 /nfs/dbraw/zinc/60/26/28/343602628.db2.gz KAWCNZLKKVCXSN-RKDXNWHRSA-N 1 3 154.257 0.690 50 0 in-vitro ACAAHO CC[C@H]1C[N@H+](C)CCCN1 82409574 343602646 /nfs/dbraw/zinc/60/26/46/343602646.db2.gz GQRSANGDSYJTQN-QMMMGPOBSA-N 1 3 142.246 0.690 50 0 in-vitro ACAAHO CC[C@H]1C[N@@H+](C)CCCN1 82409574 343602648 /nfs/dbraw/zinc/60/26/48/343602648.db2.gz GQRSANGDSYJTQN-QMMMGPOBSA-N 1 3 142.246 0.690 50 0 in-vitro ACAAHO C[C@H]1[C@@H](N)CCC[N@@H+]1C 82411200 343603178 /nfs/dbraw/zinc/60/31/78/343603178.db2.gz OGWCETMUBQTQMT-BQBZGAKWSA-N 1 3 128.219 0.428 50 0 in-vitro ACAAHO C[C@H]1[C@@H](N)CCC[N@H+]1C 82411200 343603179 /nfs/dbraw/zinc/60/31/79/343603179.db2.gz OGWCETMUBQTQMT-BQBZGAKWSA-N 1 3 128.219 0.428 50 0 in-vitro ACAAHO C[C@H]1[C@H](N)CCC[N@@H+]1C 82411198 343603206 /nfs/dbraw/zinc/60/32/06/343603206.db2.gz OGWCETMUBQTQMT-NKWVEPMBSA-N 1 3 128.219 0.428 50 0 in-vitro ACAAHO C[C@H]1[C@H](N)CCC[N@H+]1C 82411198 343603209 /nfs/dbraw/zinc/60/32/09/343603209.db2.gz OGWCETMUBQTQMT-NKWVEPMBSA-N 1 3 128.219 0.428 50 0 in-vitro ACAAHO C[NH2+]CCCN(C)CCN(C)C 82540970 343606482 /nfs/dbraw/zinc/60/64/82/343606482.db2.gz WNLFEWYIGMEAAY-UHFFFAOYSA-N 1 3 173.304 0.089 50 0 in-vitro ACAAHO C[C@H](N)[C@@H]1CCC[NH2+]C1 82645586 343609220 /nfs/dbraw/zinc/60/92/20/343609220.db2.gz KVDCUZAVCKTODV-NKWVEPMBSA-N 1 3 128.219 0.333 50 0 ACAAHO C[C@H]([NH3+])[C@@H]1CCCNC1 82645586 343609222 /nfs/dbraw/zinc/60/92/22/343609222.db2.gz KVDCUZAVCKTODV-NKWVEPMBSA-N 1 3 128.219 0.333 50 0 ACAAHO C[C@H](N)[C@H]1CCC[NH2+]C1 82645588 343609236 /nfs/dbraw/zinc/60/92/36/343609236.db2.gz KVDCUZAVCKTODV-BQBZGAKWSA-N 1 3 128.219 0.333 50 0 ACAAHO C[C@H]([NH3+])[C@H]1CCCNC1 82645588 343609237 /nfs/dbraw/zinc/60/92/37/343609237.db2.gz KVDCUZAVCKTODV-BQBZGAKWSA-N 1 3 128.219 0.333 50 0 ACAAHO C[C@H]1[C@@H](CN)CC[N@@H+]1C 82836393 343613327 /nfs/dbraw/zinc/61/33/27/343613327.db2.gz YVDIJLQWKDKXEJ-NKWVEPMBSA-N 1 3 128.219 0.285 50 0 ACAAHO C[C@H]1[C@@H](CN)CC[N@H+]1C 82836393 343613329 /nfs/dbraw/zinc/61/33/29/343613329.db2.gz YVDIJLQWKDKXEJ-NKWVEPMBSA-N 1 3 128.219 0.285 50 0 ACAAHO C[C@H]1[C@H](CN)CC[N@@H+]1C 82836389 343613550 /nfs/dbraw/zinc/61/35/50/343613550.db2.gz YVDIJLQWKDKXEJ-BQBZGAKWSA-N 1 3 128.219 0.285 50 0 ACAAHO C[C@H]1[C@H](CN)CC[N@H+]1C 82836389 343613551 /nfs/dbraw/zinc/61/35/51/343613551.db2.gz YVDIJLQWKDKXEJ-BQBZGAKWSA-N 1 3 128.219 0.285 50 0 ACAAHO CN1CC[C@H]2[NH2+]CCC[C@H]2C1 83268608 343618032 /nfs/dbraw/zinc/61/80/32/343618032.db2.gz BMRRCEKQTKZDPU-DTWKUNHWSA-N 1 3 154.257 0.690 50 0 in-vitro ACAAHO C[N@@H+]1CC[C@H]2NCCC[C@H]2C1 83268608 343618035 /nfs/dbraw/zinc/61/80/35/343618035.db2.gz BMRRCEKQTKZDPU-DTWKUNHWSA-N 1 3 154.257 0.690 50 0 in-vitro ACAAHO C[N@H+]1CC[C@H]2NCCC[C@H]2C1 83268608 343618036 /nfs/dbraw/zinc/61/80/36/343618036.db2.gz BMRRCEKQTKZDPU-DTWKUNHWSA-N 1 3 154.257 0.690 50 0 in-vitro ACAAHO CN1CCC[C@H]2C[NH2+]CC[C@H]21 83268609 343618412 /nfs/dbraw/zinc/61/84/12/343618412.db2.gz KAWCNZLKKVCXSN-DTWKUNHWSA-N 1 3 154.257 0.690 50 0 in-vitro ACAAHO C[N@@H+]1CCC[C@H]2CNCC[C@H]21 83268609 343618413 /nfs/dbraw/zinc/61/84/13/343618413.db2.gz KAWCNZLKKVCXSN-DTWKUNHWSA-N 1 3 154.257 0.690 50 0 in-vitro ACAAHO C[N@H+]1CCC[C@H]2CNCC[C@H]21 83268609 343618415 /nfs/dbraw/zinc/61/84/15/343618415.db2.gz KAWCNZLKKVCXSN-DTWKUNHWSA-N 1 3 154.257 0.690 50 0 in-vitro ACAAHO CC1(O)CC[NH+](C2CCNCC2)CC1 83824357 343625140 /nfs/dbraw/zinc/62/51/40/343625140.db2.gz GAFCCFSRWSVRLG-UHFFFAOYSA-N 1 3 198.310 0.585 50 0 ACAAHO C[NH+](C)[C@@H]1CC[C@@H]2NCCO[C@@H]2C1 83847893 343625497 /nfs/dbraw/zinc/62/54/97/343625497.db2.gz RGHFJEXYVWRXCY-KXUCPTDWSA-N 1 3 184.283 0.458 50 0 ACAAHO C[NH+](C)[C@@H]1CC[C@H]2NCCO[C@@H]2C1 83847888 343625728 /nfs/dbraw/zinc/62/57/28/343625728.db2.gz RGHFJEXYVWRXCY-OPRDCNLKSA-N 1 3 184.283 0.458 50 0 ACAAHO CN(C)CC1(C[NH3+])CCC1 85390605 343642821 /nfs/dbraw/zinc/64/28/21/343642821.db2.gz AEIVLHAXVQMNGG-UHFFFAOYSA-N 1 3 142.246 0.677 50 0 ACAAHO C[NH+](C)CC1(CN)CCC1 85390605 343642824 /nfs/dbraw/zinc/64/28/24/343642824.db2.gz AEIVLHAXVQMNGG-UHFFFAOYSA-N 1 3 142.246 0.677 50 0 ACAAHO [NH3+]C1CCN(CCCF)CC1 88023883 343665903 /nfs/dbraw/zinc/66/59/03/343665903.db2.gz GVGZEWLJBJNCBM-UHFFFAOYSA-N 1 3 160.236 0.769 50 0 ACAAHO C[NH+](C)CC1(N)CCC1 88051686 343667244 /nfs/dbraw/zinc/66/72/44/343667244.db2.gz OMTAOOUFJIYVKU-UHFFFAOYSA-N 1 3 128.219 0.429 50 0 in-vitro ACAAHO CCCN1C[C@@H]2C[NH2+]C[C@H]2C1 88287346 343669850 /nfs/dbraw/zinc/66/98/50/343669850.db2.gz VQPNFKCQRQGJPG-IUCAKERBSA-N 1 3 154.257 0.548 50 0 ACAAHO CCCN1C[C@@H]2C[NH2+]C[C@@H]2C1 88287342 343669887 /nfs/dbraw/zinc/66/98/87/343669887.db2.gz VQPNFKCQRQGJPG-DTORHVGOSA-N 1 3 154.257 0.548 50 0 ACAAHO CCCN1C[C@H]2C[NH2+]C[C@@H]2C1 88287343 343670118 /nfs/dbraw/zinc/67/01/18/343670118.db2.gz VQPNFKCQRQGJPG-RKDXNWHRSA-N 1 3 154.257 0.548 50 0 ACAAHO CN1CC=C(CC[NH3+])CC1 88611786 343671688 /nfs/dbraw/zinc/67/16/88/343671688.db2.gz NVKKKSVOSONJJV-UHFFFAOYSA-N 1 3 140.230 0.597 50 0 in-vitro ACAAHO C[NH+](C)[C@@H]1CCCC[C@@H]1N 95079626 343679450 /nfs/dbraw/zinc/67/94/50/343679450.db2.gz FRDZGSBXKJXGNR-JGVFFNPUSA-N 1 3 142.246 0.818 50 0 in-vitro ACAAHO C[NH+](C)[C@H]1CCCC[C@@H]1N 95079627 343679540 /nfs/dbraw/zinc/67/95/40/343679540.db2.gz FRDZGSBXKJXGNR-YUMQZZPRSA-N 1 3 142.246 0.818 50 0 in-vitro ACAAHO C[NH+](C)[C@@H]1CCCC[C@H]1N 95079628 343679658 /nfs/dbraw/zinc/67/96/58/343679658.db2.gz FRDZGSBXKJXGNR-HTQZYQBOSA-N 1 3 142.246 0.818 50 0 in-vitro ACAAHO C[NH+](C)[C@H]1CCCC[C@H]1N 95079629 343679682 /nfs/dbraw/zinc/67/96/82/343679682.db2.gz FRDZGSBXKJXGNR-SFYZADRCSA-N 1 3 142.246 0.818 50 0 in-vitro ACAAHO C[C@H]([NH3+])C1=CCN(C)CC1 95347904 343683096 /nfs/dbraw/zinc/68/30/96/343683096.db2.gz FGXZEDMDGLAUPT-ZETCQYMHSA-N 1 3 140.230 0.596 50 0 in-vitro ACAAHO CN(C)C1(C)CC[NH2+]CC1 95627265 343684427 /nfs/dbraw/zinc/68/44/27/343684427.db2.gz KAFVUPUKCZHWJJ-UHFFFAOYSA-N 1 3 142.246 0.690 50 0 ACAAHO CCC1([NH3+])CCNCC1 98213837 343707776 /nfs/dbraw/zinc/70/77/76/343707776.db2.gz GVRBMDIVXNBXEK-UHFFFAOYSA-N 1 3 128.219 0.477 50 0 ACAAHO CN1[C@H]2CCC[C@@H]1C[C@H]([NH3+])C2 100004023 343707914 /nfs/dbraw/zinc/70/79/14/343707914.db2.gz HTZWHTQVHWHSHN-AYMMMOKOSA-N 1 3 154.257 0.960 50 0 in-vitro ACAAHO CN1[C@H]2CCC[C@@H]1C[C@@H]([NH3+])C2 100005263 343708290 /nfs/dbraw/zinc/70/82/90/343708290.db2.gz HTZWHTQVHWHSHN-PSVAKVPMSA-N 1 3 154.257 0.960 50 0 in-vitro ACAAHO CN1[C@H]2CC[C@@H]1C[C@@H]([NH3+])C2 100111726 343711264 /nfs/dbraw/zinc/71/12/64/343711264.db2.gz HJGMRAKQWLKWMH-WHUPJOBBSA-N 1 3 140.230 0.570 50 0 in-vitro ACAAHO C[N@@H+]1[C@H]2CC[C@@H]1C[C@@H](N)C2 100111726 343711265 /nfs/dbraw/zinc/71/12/65/343711265.db2.gz HJGMRAKQWLKWMH-WHUPJOBBSA-N 1 3 140.230 0.570 50 0 in-vitro ACAAHO C[N@H+]1[C@H]2CC[C@@H]1C[C@@H](N)C2 100111726 343711266 /nfs/dbraw/zinc/71/12/66/343711266.db2.gz HJGMRAKQWLKWMH-WHUPJOBBSA-N 1 3 140.230 0.570 50 0 in-vitro ACAAHO C[NH+](C)[C@@H]1[C@H]2CC[C@@H]1CNC2 100294673 343714833 /nfs/dbraw/zinc/71/48/33/343714833.db2.gz YWBICKVWQPKKHN-BRPSZJMVSA-N 1 3 154.257 0.546 50 0 ACAAHO CN(C)[C@@H]1[C@H]2CC[C@@H]1C[NH2+]C2 100294673 343714835 /nfs/dbraw/zinc/71/48/35/343714835.db2.gz YWBICKVWQPKKHN-BRPSZJMVSA-N 1 3 154.257 0.546 50 0 ACAAHO CN(C)[C@H]1C[C@@H]([NH3+])C1 100446507 343716945 /nfs/dbraw/zinc/71/69/45/343716945.db2.gz JNMHKIHUTNBSJN-IZLXSQMJSA-N 1 3 114.192 0.038 50 0 ACAAHO NC12CCCC([NH3+])(C1)C2 104589634 343733432 /nfs/dbraw/zinc/73/34/32/343733432.db2.gz ZGDHNHLUBJVRGJ-UHFFFAOYSA-N 1 3 126.203 0.359 50 0 ACAAHO C[NH+](C)CCC[C@H]1CNCCO1 115070142 343765667 /nfs/dbraw/zinc/76/56/67/343765667.db2.gz YPQZMGXGTNXGAM-VIFPVBQESA-N 1 3 172.272 0.317 50 0 ACAAHO C[NH+](C)CCC[C@@H]1CNCCO1 115070139 343765372 /nfs/dbraw/zinc/76/53/72/343765372.db2.gz YPQZMGXGTNXGAM-SECBINFHSA-N 1 3 172.272 0.317 50 0 ACAAHO CN1CC[C@H](OC2CC[NH2+]CC2)C1 117576117 343772651 /nfs/dbraw/zinc/77/26/51/343772651.db2.gz LBNWKYKQUAGHLO-JTQLQIEISA-N 1 3 184.283 0.459 50 0 ACAAHO CN1CC[C@@H](OC2CC[NH2+]CC2)C1 117576120 343772840 /nfs/dbraw/zinc/77/28/40/343772840.db2.gz LBNWKYKQUAGHLO-SNVBAGLBSA-N 1 3 184.283 0.459 50 0 ACAAHO C[N@@H+]1CC[C@H]2CNCC[C@H]21 117725896 343773464 /nfs/dbraw/zinc/77/34/64/343773464.db2.gz APQINZAHFHXIRJ-JGVFFNPUSA-N 1 3 140.230 0.300 50 0 in-vitro ACAAHO C[N@H+]1CC[C@H]2CNCC[C@H]21 117725896 343773467 /nfs/dbraw/zinc/77/34/67/343773467.db2.gz APQINZAHFHXIRJ-JGVFFNPUSA-N 1 3 140.230 0.300 50 0 in-vitro ACAAHO CN1CC[C@H]2C[NH2+]CC[C@H]21 117725896 343773469 /nfs/dbraw/zinc/77/34/69/343773469.db2.gz APQINZAHFHXIRJ-JGVFFNPUSA-N 1 3 140.230 0.300 50 0 in-vitro ACAAHO CN1C[C@H]2[C@@H]([NH3+])CC[C@H]2C1 142819316 344015281 /nfs/dbraw/zinc/01/52/81/344015281.db2.gz HKEYMXAVHZTUBS-RNJXMRFFSA-N 1 3 140.230 0.285 50 0 ACAAHO COc1cc(C[NH3+])ccc1CN 145622195 344034583 /nfs/dbraw/zinc/03/45/83/344034583.db2.gz ZKOUUICPFVSGGQ-UHFFFAOYSA-N 1 3 166.224 0.613 50 0 ACAAHO CC(C)N1C[C@H](C)[C@H]([NH3+])C1 147349942 344043690 /nfs/dbraw/zinc/04/36/90/344043690.db2.gz GUDNKWNWSKSETH-JGVFFNPUSA-N 1 3 142.246 0.674 50 0 in-vitro ACAAHO OC1CCN([C@@H]2CCC[NH2+]CC2)CC1 160714215 344175376 /nfs/dbraw/zinc/17/53/76/344175376.db2.gz YJVVGDWBXMRDDA-SNVBAGLBSA-N 1 3 198.310 0.585 50 0 ACAAHO OC1CCN([C@H]2CCC[NH2+]CC2)CC1 160714091 344175592 /nfs/dbraw/zinc/17/55/92/344175592.db2.gz YJVVGDWBXMRDDA-JTQLQIEISA-N 1 3 198.310 0.585 50 0 ACAAHO CN(C)[C@@H]1CC[C@H]2C[NH2+]C[C@H]21 167402973 344304267 /nfs/dbraw/zinc/30/42/67/344304267.db2.gz DNBZMSWRBIYIPY-DJLDLDEBSA-N 1 3 154.257 0.546 50 0 ACAAHO CN(C)[C@@H]1CC[C@@H]2C[NH2+]C[C@H]21 167402760 344304411 /nfs/dbraw/zinc/30/44/11/344304411.db2.gz DNBZMSWRBIYIPY-IWSPIJDZSA-N 1 3 154.257 0.546 50 0 ACAAHO N[C@H]1C[C@H]([NH+]2CCCC2)C1 167799273 344314491 /nfs/dbraw/zinc/31/44/91/344314491.db2.gz SDCMTTFEMUUERF-OCAPTIKFSA-N 1 3 140.230 0.572 50 0 ACAAHO [NH3+][C@H]1C[C@H](N2CCCC2)C1 167799273 344314493 /nfs/dbraw/zinc/31/44/93/344314493.db2.gz SDCMTTFEMUUERF-OCAPTIKFSA-N 1 3 140.230 0.572 50 0 ACAAHO CN(C)[C@@H]1CC[C@@H]2C[NH2+]C[C@@H]21 204284848 344369164 /nfs/dbraw/zinc/36/91/64/344369164.db2.gz DNBZMSWRBIYIPY-HRDYMLBCSA-N 1 3 154.257 0.546 50 0 ACAAHO CN(C)[C@@H]1CC[C@H]2C[NH2+]C[C@@H]21 204284821 344369409 /nfs/dbraw/zinc/36/94/09/344369409.db2.gz DNBZMSWRBIYIPY-XHNCKOQMSA-N 1 3 154.257 0.546 50 0 ACAAHO CN(C)[C@@H]1CCC[C@H]2C[NH2+]C[C@@H]21 205542004 344374160 /nfs/dbraw/zinc/37/41/60/344374160.db2.gz MWWXUPBDUJCOLX-LPEHRKFASA-N 1 3 168.284 0.936 50 0 ACAAHO CN(C)[C@@H]1CCC[C@@H]2C[NH2+]C[C@@H]21 205542024 344374292 /nfs/dbraw/zinc/37/42/92/344374292.db2.gz MWWXUPBDUJCOLX-KXUCPTDWSA-N 1 3 168.284 0.936 50 0 ACAAHO CN1C[C@@H]2C[NH2+]CC[C@H]2C1 238808794 344822911 /nfs/dbraw/zinc/82/29/11/344822911.db2.gz BKVNPJOJIGXEPB-YUMQZZPRSA-N 1 3 140.230 0.158 50 0 ACAAHO CC1([NH+]2CCC(O)CC2)CCNCC1 238238488 344796643 /nfs/dbraw/zinc/79/66/43/344796643.db2.gz SLWPGFFXCYFPMF-UHFFFAOYSA-N 1 3 198.310 0.585 50 0 ACAAHO CC1(N2CCC(O)CC2)CC[NH2+]CC1 238238488 344796644 /nfs/dbraw/zinc/79/66/44/344796644.db2.gz SLWPGFFXCYFPMF-UHFFFAOYSA-N 1 3 198.310 0.585 50 0 ACAAHO C[C@H]([C@H]1CC[NH2+]C1)N1CC[C@@H](O)C1 238425852 344806101 /nfs/dbraw/zinc/80/61/01/344806101.db2.gz DTOPDICROYGMMP-KXUCPTDWSA-N 1 3 184.283 0.051 50 0 ACAAHO C[N@H+]1C[C@@H]2CNCC[C@H]2C1 238808794 344822914 /nfs/dbraw/zinc/82/29/14/344822914.db2.gz BKVNPJOJIGXEPB-YUMQZZPRSA-N 1 3 140.230 0.158 50 0 ACAAHO C[N@@H+]1C[C@@H]2CNCC[C@H]2C1 238808794 344822916 /nfs/dbraw/zinc/82/29/16/344822916.db2.gz BKVNPJOJIGXEPB-YUMQZZPRSA-N 1 3 140.230 0.158 50 0 ACAAHO CN1CC[C@@H]2C[NH2+]C[C@H]2C1 238850431 344823296 /nfs/dbraw/zinc/82/32/96/344823296.db2.gz BNLKJYVQFIOOTE-SFYZADRCSA-N 1 3 140.230 0.158 50 0 in-vitro ACAAHO C[NH+](C)[C@@H]1CC[C@@H]2NCCO[C@H]2C1 238855284 344824015 /nfs/dbraw/zinc/82/40/15/344824015.db2.gz RGHFJEXYVWRXCY-UTLUCORTSA-N 1 3 184.283 0.458 50 0 ACAAHO C[C@H]([C@@H]1CC[NH2+]C1)N1CC[C@H](O)C1 306394427 345257062 /nfs/dbraw/zinc/25/70/62/345257062.db2.gz DTOPDICROYGMMP-BBBLOLIVSA-N 1 3 184.283 0.051 50 0 ACAAHO C[C@H]([C@H]1CC[NH2+]C1)N1CC[C@H](O)C1 306394428 345257089 /nfs/dbraw/zinc/25/70/89/345257089.db2.gz DTOPDICROYGMMP-UTLUCORTSA-N 1 3 184.283 0.051 50 0 ACAAHO CN(C)[C@@H]1CCC[C@H]2C[NH2+]C[C@H]21 306638266 345506171 /nfs/dbraw/zinc/50/61/71/345506171.db2.gz MWWXUPBDUJCOLX-IVZWLZJFSA-N 1 3 168.284 0.936 50 0 ACAAHO CN(C)[C@@H]1CCC[C@@H]2C[NH2+]C[C@H]21 306638267 345506184 /nfs/dbraw/zinc/50/61/84/345506184.db2.gz MWWXUPBDUJCOLX-OPRDCNLKSA-N 1 3 168.284 0.936 50 0 ACAAHO CN1C[C@@H]2CC[C@H]([NH3+])[C@H]2C1 307023275 345759610 /nfs/dbraw/zinc/75/96/10/345759610.db2.gz HKEYMXAVHZTUBS-FXQIFTODSA-N 1 3 140.230 0.285 50 0 ACAAHO CN1C[C@@H]2CC[C@@H]([NH3+])[C@H]2C1 307023274 345759934 /nfs/dbraw/zinc/75/99/34/345759934.db2.gz HKEYMXAVHZTUBS-BIIVOSGPSA-N 1 3 140.230 0.285 50 0 ACAAHO CN(C)[C@H]1C[C@H]([NH3+])C1(C)C 307667891 346173204 /nfs/dbraw/zinc/17/32/04/346173204.db2.gz POOAEGFASWJIKL-BQBZGAKWSA-N 1 3 142.246 0.674 50 0 ACAAHO C[NH+](C)[C@H]1C[C@H](N)C1(C)C 307667891 346173206 /nfs/dbraw/zinc/17/32/06/346173206.db2.gz POOAEGFASWJIKL-BQBZGAKWSA-N 1 3 142.246 0.674 50 0 ACAAHO CN(C)[C@H]1C[C@@H]([NH3+])C1(C)C 307667894 346173403 /nfs/dbraw/zinc/17/34/03/346173403.db2.gz POOAEGFASWJIKL-RQJHMYQMSA-N 1 3 142.246 0.674 50 0 ACAAHO C[NH+](C)[C@H]1C[C@@H](N)C1(C)C 307667894 346173405 /nfs/dbraw/zinc/17/34/05/346173405.db2.gz POOAEGFASWJIKL-RQJHMYQMSA-N 1 3 142.246 0.674 50 0 ACAAHO CN(C)[C@@H]1C[C@H]([NH3+])C1(C)C 307667892 346173472 /nfs/dbraw/zinc/17/34/72/346173472.db2.gz POOAEGFASWJIKL-NKWVEPMBSA-N 1 3 142.246 0.674 50 0 ACAAHO C[NH+](C)[C@@H]1C[C@H](N)C1(C)C 307667892 346173474 /nfs/dbraw/zinc/17/34/74/346173474.db2.gz POOAEGFASWJIKL-NKWVEPMBSA-N 1 3 142.246 0.674 50 0 ACAAHO CN(C)[C@@H]1C[C@@H]([NH3+])C1(C)C 307667893 346173526 /nfs/dbraw/zinc/17/35/26/346173526.db2.gz POOAEGFASWJIKL-RNFRBKRXSA-N 1 3 142.246 0.674 50 0 ACAAHO C[NH+](C)[C@@H]1C[C@@H](N)C1(C)C 307667893 346173529 /nfs/dbraw/zinc/17/35/29/346173529.db2.gz POOAEGFASWJIKL-RNFRBKRXSA-N 1 3 142.246 0.674 50 0 ACAAHO CC1(N2CCC2)CC[NH2+]CC1 584883956 346752257 /nfs/dbraw/zinc/75/22/57/346752257.db2.gz CFZNCZAFDBBLRZ-UHFFFAOYSA-N 1 3 154.257 0.834 50 0 ACAAHO CC1([NH+]2CCC2)CCNCC1 584883956 346752258 /nfs/dbraw/zinc/75/22/58/346752258.db2.gz CFZNCZAFDBBLRZ-UHFFFAOYSA-N 1 3 154.257 0.834 50 0 ACAAHO CC1([N@@H+]2CC[C@H](O)C2)CCNCC1 601012571 346918751 /nfs/dbraw/zinc/91/87/51/346918751.db2.gz NVGPGKPLCXFRNV-VIFPVBQESA-N 1 3 184.283 0.195 50 0 ACAAHO CC1([N@H+]2CC[C@H](O)C2)CCNCC1 601012571 346918754 /nfs/dbraw/zinc/91/87/54/346918754.db2.gz NVGPGKPLCXFRNV-VIFPVBQESA-N 1 3 184.283 0.195 50 0 ACAAHO CC1(N2CC[C@H](O)C2)CC[NH2+]CC1 601012571 346918755 /nfs/dbraw/zinc/91/87/55/346918755.db2.gz NVGPGKPLCXFRNV-VIFPVBQESA-N 1 3 184.283 0.195 50 0 ACAAHO CC1([N@@H+]2CC[C@@H](O)C2)CCNCC1 601012570 346918776 /nfs/dbraw/zinc/91/87/76/346918776.db2.gz NVGPGKPLCXFRNV-SECBINFHSA-N 1 3 184.283 0.195 50 0 ACAAHO CC1([N@H+]2CC[C@@H](O)C2)CCNCC1 601012570 346918780 /nfs/dbraw/zinc/91/87/80/346918780.db2.gz NVGPGKPLCXFRNV-SECBINFHSA-N 1 3 184.283 0.195 50 0 ACAAHO CC1(N2CC[C@@H](O)C2)CC[NH2+]CC1 601012570 346918783 /nfs/dbraw/zinc/91/87/83/346918783.db2.gz NVGPGKPLCXFRNV-SECBINFHSA-N 1 3 184.283 0.195 50 0 ACAAHO O[C@@H]1CCC[N@@H+](C2CCNCC2)C1 2559687 351310822 /nfs/dbraw/zinc/31/08/22/351310822.db2.gz NNQUIJQEUBAMTA-SNVBAGLBSA-N 1 3 184.283 0.195 50 0 in-vitro ACAAHO O[C@@H]1CCCN(C2CC[NH2+]CC2)C1 2559687 351310820 /nfs/dbraw/zinc/31/08/20/351310820.db2.gz NNQUIJQEUBAMTA-SNVBAGLBSA-N 1 3 184.283 0.195 50 0 in-vitro ACAAHO O[C@@H]1CCC[N@H+](C2CCNCC2)C1 2559687 351310826 /nfs/dbraw/zinc/31/08/26/351310826.db2.gz NNQUIJQEUBAMTA-SNVBAGLBSA-N 1 3 184.283 0.195 50 0 in-vitro ACAAHO OC[C@@H]1CCC[N@@H+](C2CCNCC2)C1 2559688 351310882 /nfs/dbraw/zinc/31/08/82/351310882.db2.gz PEQIEMJCOKSLBT-SNVBAGLBSA-N 1 3 198.310 0.443 50 0 ACAAHO OC[C@@H]1CCC[N@H+](C2CCNCC2)C1 2559688 351310885 /nfs/dbraw/zinc/31/08/85/351310885.db2.gz PEQIEMJCOKSLBT-SNVBAGLBSA-N 1 3 198.310 0.443 50 0 ACAAHO OC[C@@H]1CCCN(C2CC[NH2+]CC2)C1 2559688 351310889 /nfs/dbraw/zinc/31/08/89/351310889.db2.gz PEQIEMJCOKSLBT-SNVBAGLBSA-N 1 3 198.310 0.443 50 0 ACAAHO OC1CC[NH+](C2CCNCC2)CC1 2559686 351311073 /nfs/dbraw/zinc/31/10/73/351311073.db2.gz LPCZFCQMWDLPAV-UHFFFAOYSA-N 1 3 184.283 0.195 50 0 ACAAHO c1cc(N2CCC[NH2+]CC2)ccn1 2586031 351314619 /nfs/dbraw/zinc/31/46/19/351314619.db2.gz PKAOAQVMDURQAK-UHFFFAOYSA-N 1 3 177.251 0.881 50 0 in-vitro ACAAHO C[C@@H]1CCCN(C[C@H](O)C[NH3+])C1 4343729 351328407 /nfs/dbraw/zinc/32/84/07/351328407.db2.gz KPCLAQXYYFURIR-RKDXNWHRSA-N 1 3 172.272 0.038 50 0 ACAAHO CC(C)C[N@@H+]1CC[C@@H](CN)C1 11891207 351361781 /nfs/dbraw/zinc/36/17/81/351361781.db2.gz SMPLBVCPNOWSNS-VIFPVBQESA-N 1 3 156.273 0.923 50 0 in-vitro ACAAHO CC(C)C[N@H+]1CC[C@@H](CN)C1 11891207 351361787 /nfs/dbraw/zinc/36/17/87/351361787.db2.gz SMPLBVCPNOWSNS-VIFPVBQESA-N 1 3 156.273 0.923 50 0 in-vitro ACAAHO CC(C)C[N@@H+]1CC[C@H](CN)C1 11891212 351362196 /nfs/dbraw/zinc/36/21/96/351362196.db2.gz SMPLBVCPNOWSNS-SECBINFHSA-N 1 3 156.273 0.923 50 0 in-vitro ACAAHO CC(C)C[N@H+]1CC[C@H](CN)C1 11891212 351362199 /nfs/dbraw/zinc/36/21/99/351362199.db2.gz SMPLBVCPNOWSNS-SECBINFHSA-N 1 3 156.273 0.923 50 0 in-vitro ACAAHO O[C@H]1CCCN(C2CC[NH2+]CC2)C1 12343449 351363618 /nfs/dbraw/zinc/36/36/18/351363618.db2.gz NNQUIJQEUBAMTA-JTQLQIEISA-N 1 3 184.283 0.195 50 0 in-vitro ACAAHO O[C@H]1CCC[N@@H+](C2CCNCC2)C1 12343449 351363621 /nfs/dbraw/zinc/36/36/21/351363621.db2.gz NNQUIJQEUBAMTA-JTQLQIEISA-N 1 3 184.283 0.195 50 0 in-vitro ACAAHO O[C@H]1CCC[N@H+](C2CCNCC2)C1 12343449 351363624 /nfs/dbraw/zinc/36/36/24/351363624.db2.gz NNQUIJQEUBAMTA-JTQLQIEISA-N 1 3 184.283 0.195 50 0 in-vitro ACAAHO C[C@@H]1CCCN(C[C@@H](O)C[NH3+])C1 13151262 351367605 /nfs/dbraw/zinc/36/76/05/351367605.db2.gz KPCLAQXYYFURIR-BDAKNGLRSA-N 1 3 172.272 0.038 50 0 ACAAHO OC[C@H]1CCC[N@H+](C2CCNCC2)C1 19093425 351387993 /nfs/dbraw/zinc/38/79/93/351387993.db2.gz PEQIEMJCOKSLBT-JTQLQIEISA-N 1 3 198.310 0.443 50 0 ACAAHO OC[C@H]1CCCN(C2CC[NH2+]CC2)C1 19093425 351387996 /nfs/dbraw/zinc/38/79/96/351387996.db2.gz PEQIEMJCOKSLBT-JTQLQIEISA-N 1 3 198.310 0.443 50 0 ACAAHO C[C@@H]1CN(CCCC[NH3+])C[C@@H](C)O1 19402116 351389404 /nfs/dbraw/zinc/38/94/04/351389404.db2.gz ODJBPQYPAKLTSU-NXEZZACHSA-N 1 3 186.299 0.835 50 0 in-vitro ACAAHO CC[C@@H](C)[NH2+]CCCNC 19737014 351393920 /nfs/dbraw/zinc/39/39/20/351393920.db2.gz DTFURJXCALEPFG-MRVPVSSYSA-N 1 3 144.262 0.984 50 0 ACAAHO CC[C@@H](C)[NH2+]CCCN 19736857 351393988 /nfs/dbraw/zinc/39/39/88/351393988.db2.gz RGAYJNGHWOMPBI-SSDOTTSWSA-N 1 3 130.235 0.723 50 0 ACAAHO CC(C)C[N@H+](C)CCCN 19834735 351394935 /nfs/dbraw/zinc/39/49/35/351394935.db2.gz IUOMCBLLCDSYCD-UHFFFAOYSA-N 1 3 144.262 0.923 50 0 ACAAHO CC(C)C[N@@H+](C)CCCN 19834735 351394939 /nfs/dbraw/zinc/39/49/39/351394939.db2.gz IUOMCBLLCDSYCD-UHFFFAOYSA-N 1 3 144.262 0.923 50 0 ACAAHO CC(C)CN(C)CCC[NH3+] 19834735 351394942 /nfs/dbraw/zinc/39/49/42/351394942.db2.gz IUOMCBLLCDSYCD-UHFFFAOYSA-N 1 3 144.262 0.923 50 0 ACAAHO C[C@@H]1C[NH2+]C[C@@H](C)N1CCN(C)C 19801233 351395875 /nfs/dbraw/zinc/39/58/75/351395875.db2.gz HPISDENDJFRNNH-NXEZZACHSA-N 1 3 185.315 0.230 50 0 ACAAHO C[C@@H]1CN(C)CC[C@@H]1[NH3+] 22130072 351411904 /nfs/dbraw/zinc/41/19/04/351411904.db2.gz WLFDKDVGHUCVFY-RQJHMYQMSA-N 1 3 128.219 0.285 50 0 in-vitro ACAAHO CC(C)CN1CC[C@@H]([NH3+])C1 22942090 351415004 /nfs/dbraw/zinc/41/50/04/351415004.db2.gz VYADNUJXDLIYRM-MRVPVSSYSA-N 1 3 142.246 0.675 50 0 ACAAHO C[C@@H]1C[N@H+](C)CCCN1 23093928 351415016 /nfs/dbraw/zinc/41/50/16/351415016.db2.gz CPZHVHQMQBDZMW-SSDOTTSWSA-N 1 3 128.219 0.300 50 0 in-vitro ACAAHO C[C@@H]1C[N@@H+](C)CCCN1 23093928 351415018 /nfs/dbraw/zinc/41/50/18/351415018.db2.gz CPZHVHQMQBDZMW-SSDOTTSWSA-N 1 3 128.219 0.300 50 0 in-vitro ACAAHO CC(C)CN1CC[C@H]([NH3+])C1 22942094 351415049 /nfs/dbraw/zinc/41/50/49/351415049.db2.gz VYADNUJXDLIYRM-QMMMGPOBSA-N 1 3 142.246 0.675 50 0 ACAAHO C[C@@H]1C[C@H]([NH3+])CCN1 26460156 351419006 /nfs/dbraw/zinc/41/90/06/351419006.db2.gz ROCOIOKGIYJZNN-PHDIDXHHSA-N 1 3 114.192 0.086 50 0 ACAAHO C[C@@H]1C[C@H](N)CC[NH2+]1 26460156 351419012 /nfs/dbraw/zinc/41/90/12/351419012.db2.gz ROCOIOKGIYJZNN-PHDIDXHHSA-N 1 3 114.192 0.086 50 0 ACAAHO C[C@@H]1C[C@@H]([NH3+])CCN1 26460143 351419506 /nfs/dbraw/zinc/41/95/06/351419506.db2.gz ROCOIOKGIYJZNN-RITPCOANSA-N 1 3 114.192 0.086 50 0 ACAAHO C[C@@H]1C[C@@H](N)CC[NH2+]1 26460143 351419511 /nfs/dbraw/zinc/41/95/11/351419511.db2.gz ROCOIOKGIYJZNN-RITPCOANSA-N 1 3 114.192 0.086 50 0 ACAAHO CC[C@@H](C)N1CC[C@@H]([NH3+])C1 31996779 351424226 /nfs/dbraw/zinc/42/42/26/351424226.db2.gz UYZDDPIZRFTWMM-HTQZYQBOSA-N 1 3 142.246 0.818 50 0 ACAAHO CC(C)C[C@H](N)C[NH3+] 33882230 351432286 /nfs/dbraw/zinc/43/22/86/351432286.db2.gz LGNSOKKCXYBTOL-LURJTMIESA-N 1 3 116.208 0.319 50 0 in-vitro ACAAHO CC(C)C[C@@H](N)C[NH3+] 33882231 351432505 /nfs/dbraw/zinc/43/25/05/351432505.db2.gz LGNSOKKCXYBTOL-ZCFIWIBFSA-N 1 3 116.208 0.319 50 0 in-vitro ACAAHO CC(C)C[C@@](C)(N)C[NH3+] 33878153 351432858 /nfs/dbraw/zinc/43/28/58/351432858.db2.gz JIWVNNBIBQCVCD-SSDOTTSWSA-N 1 3 130.235 0.709 50 0 in-vitro ACAAHO CC(C)C[C@](C)(N)C[NH3+] 33878152 351432898 /nfs/dbraw/zinc/43/28/98/351432898.db2.gz JIWVNNBIBQCVCD-ZETCQYMHSA-N 1 3 130.235 0.709 50 0 in-vitro ACAAHO C[C@@H]1CN(C)[C@H](C)C[C@H]1[NH3+] 36907425 351459963 /nfs/dbraw/zinc/45/99/63/351459963.db2.gz QDZDLPPKTNOOAE-BWZBUEFSSA-N 1 3 142.246 0.674 50 0 in-vitro ACAAHO C[C@@H]1CN(C)[C@H](C)C[C@@H]1[NH3+] 36907423 351460282 /nfs/dbraw/zinc/46/02/82/351460282.db2.gz QDZDLPPKTNOOAE-PRJMDXOYSA-N 1 3 142.246 0.674 50 0 in-vitro ACAAHO CC(C)(O)CN1CCC([NH3+])CC1 37692139 351471338 /nfs/dbraw/zinc/47/13/38/351471338.db2.gz PVBZUWVICAEPDH-UHFFFAOYSA-N 1 3 172.272 0.180 50 0 in-vitro ACAAHO C[C@@H]1CCCN1CC[NH3+] 37910069 351475348 /nfs/dbraw/zinc/47/53/48/351475348.db2.gz CWCJURPRDOORGY-SSDOTTSWSA-N 1 3 128.219 0.429 50 0 in-vitro ACAAHO C[C@@H]1CCC[N@@H+]1CCCN 37910067 351475826 /nfs/dbraw/zinc/47/58/26/351475826.db2.gz IIHQYQVGFVPFFI-MRVPVSSYSA-N 1 3 142.246 0.820 50 0 ACAAHO C[C@@H]1CCC[N@H+]1CCCN 37910067 351475827 /nfs/dbraw/zinc/47/58/27/351475827.db2.gz IIHQYQVGFVPFFI-MRVPVSSYSA-N 1 3 142.246 0.820 50 0 ACAAHO CC(C)C[NH2+]C1CCNCC1 38040473 351477938 /nfs/dbraw/zinc/47/79/38/351477938.db2.gz QHZTXGGXZNGQPC-UHFFFAOYSA-N 1 3 156.273 0.984 50 0 ACAAHO C[C@@H]([C@@H]1CC[NH2+]C1)N(C)C 38759480 351483221 /nfs/dbraw/zinc/48/32/21/351483221.db2.gz NNGZGGWCIUUAEX-JGVFFNPUSA-N 1 3 142.246 0.546 50 0 ACAAHO C[C@@H]1CC[N@H+](C)CCN1 38864331 351484385 /nfs/dbraw/zinc/48/43/85/351484385.db2.gz YXHIPTFPIOGDBW-SSDOTTSWSA-N 1 3 128.219 0.300 50 0 in-vitro ACAAHO C[C@@H]1CC[N@@H+](C)CCN1 38864331 351484388 /nfs/dbraw/zinc/48/43/88/351484388.db2.gz YXHIPTFPIOGDBW-SSDOTTSWSA-N 1 3 128.219 0.300 50 0 in-vitro ACAAHO C[C@H]([NH3+])[C@@H](C)CN(C)C 39077800 351488505 /nfs/dbraw/zinc/48/85/05/351488505.db2.gz RCXMEKRBMUREKV-BQBZGAKWSA-N 1 3 130.235 0.531 50 0 ACAAHO C[C@@](N)(C[NH2+]C1CC1)C1CC1 40408445 351506751 /nfs/dbraw/zinc/50/67/51/351506751.db2.gz HKUUDIPOJVUKCV-SECBINFHSA-N 1 3 154.257 0.866 50 0 in-vitro ACAAHO C[C@@]([NH3+])(CNC1CC1)C1CC1 40408445 351506753 /nfs/dbraw/zinc/50/67/53/351506753.db2.gz HKUUDIPOJVUKCV-SECBINFHSA-N 1 3 154.257 0.866 50 0 in-vitro ACAAHO OCC1(NCC2CC2)CC[NH2+]CC1 40695560 351508783 /nfs/dbraw/zinc/50/87/83/351508783.db2.gz REPJGLRFXJMGPR-UHFFFAOYSA-N 1 3 184.283 0.101 50 0 ACAAHO O[C@H]1CCN(C[C@H]2CCC[NH2+]C2)C1 42783249 351524833 /nfs/dbraw/zinc/52/48/33/351524833.db2.gz IKABXZXCBOWJQX-UWVGGRQHSA-N 1 3 184.283 0.053 50 0 in-vitro ACAAHO O[C@H]1CC[N@H+](C[C@H]2CCCNC2)C1 42783249 351524836 /nfs/dbraw/zinc/52/48/36/351524836.db2.gz IKABXZXCBOWJQX-UWVGGRQHSA-N 1 3 184.283 0.053 50 0 in-vitro ACAAHO O[C@H]1CC[N@@H+](C[C@H]2CCCNC2)C1 42783249 351524841 /nfs/dbraw/zinc/52/48/41/351524841.db2.gz IKABXZXCBOWJQX-UWVGGRQHSA-N 1 3 184.283 0.053 50 0 in-vitro ACAAHO O[C@H]1CCN(C[C@@H]2CCC[NH2+]C2)C1 42783250 351525405 /nfs/dbraw/zinc/52/54/05/351525405.db2.gz IKABXZXCBOWJQX-ZJUUUORDSA-N 1 3 184.283 0.053 50 0 in-vitro ACAAHO O[C@H]1CC[N@H+](C[C@@H]2CCCNC2)C1 42783250 351525408 /nfs/dbraw/zinc/52/54/08/351525408.db2.gz IKABXZXCBOWJQX-ZJUUUORDSA-N 1 3 184.283 0.053 50 0 in-vitro ACAAHO O[C@H]1CC[N@@H+](C[C@@H]2CCCNC2)C1 42783250 351525411 /nfs/dbraw/zinc/52/54/11/351525411.db2.gz IKABXZXCBOWJQX-ZJUUUORDSA-N 1 3 184.283 0.053 50 0 in-vitro ACAAHO C[C@H]1CNCC[N@@H+](C2CC2)C1 49661513 351548695 /nfs/dbraw/zinc/54/86/95/351548695.db2.gz KAIJRBAQNQXBMU-QMMMGPOBSA-N 1 3 154.257 0.690 50 0 in-vitro ACAAHO C[C@H]1CNCC[N@H+](C2CC2)C1 49661513 351548696 /nfs/dbraw/zinc/54/86/96/351548696.db2.gz KAIJRBAQNQXBMU-QMMMGPOBSA-N 1 3 154.257 0.690 50 0 in-vitro ACAAHO C[C@@H]1C[C@@H]([NH3+])CCN1C 49694172 351548629 /nfs/dbraw/zinc/54/86/29/351548629.db2.gz BVVHNDKLDKPYCI-RQJHMYQMSA-N 1 3 128.219 0.428 50 0 in-vitro ACAAHO C[C@@H]1C[C@H]([NH3+])CCN1C 49694170 351548654 /nfs/dbraw/zinc/54/86/54/351548654.db2.gz BVVHNDKLDKPYCI-RNFRBKRXSA-N 1 3 128.219 0.428 50 0 in-vitro ACAAHO C[C@@H]1CN(C[C@@H]2CCCO2)CC[C@@H]1[NH3+] 49693993 351548684 /nfs/dbraw/zinc/54/86/84/351548684.db2.gz YPBOFUPYTPWEQK-VWYCJHECSA-N 1 3 198.310 0.835 50 0 in-vitro ACAAHO C[C@@H]1CNCC[N@@H+](C2CC2)C1 49661511 351548753 /nfs/dbraw/zinc/54/87/53/351548753.db2.gz KAIJRBAQNQXBMU-MRVPVSSYSA-N 1 3 154.257 0.690 50 0 in-vitro ACAAHO C[C@@H]1CNCC[N@H+](C2CC2)C1 49661511 351548755 /nfs/dbraw/zinc/54/87/55/351548755.db2.gz KAIJRBAQNQXBMU-MRVPVSSYSA-N 1 3 154.257 0.690 50 0 in-vitro ACAAHO C[C@@H]1CNCC[N@H+](C)C1 49660797 351548764 /nfs/dbraw/zinc/54/87/64/351548764.db2.gz SFCRWIPFNLBDHS-SSDOTTSWSA-N 1 3 128.219 0.158 50 0 ACAAHO C[C@@H]1CNCC[N@@H+](C)C1 49660797 351548765 /nfs/dbraw/zinc/54/87/65/351548765.db2.gz SFCRWIPFNLBDHS-SSDOTTSWSA-N 1 3 128.219 0.158 50 0 ACAAHO C[C@H]1CNCC[N@H+](C)C1 49660799 351548839 /nfs/dbraw/zinc/54/88/39/351548839.db2.gz SFCRWIPFNLBDHS-ZETCQYMHSA-N 1 3 128.219 0.158 50 0 ACAAHO C[C@H]1CNCC[N@@H+](C)C1 49660799 351548840 /nfs/dbraw/zinc/54/88/40/351548840.db2.gz SFCRWIPFNLBDHS-ZETCQYMHSA-N 1 3 128.219 0.158 50 0 ACAAHO C[C@H]1C[C@@H]([NH3+])CCN1C 49694173 351548926 /nfs/dbraw/zinc/54/89/26/351548926.db2.gz BVVHNDKLDKPYCI-BQBZGAKWSA-N 1 3 128.219 0.428 50 0 in-vitro ACAAHO C[C@H]1C[C@H]([NH3+])CCN1C 49694171 351548967 /nfs/dbraw/zinc/54/89/67/351548967.db2.gz BVVHNDKLDKPYCI-NKWVEPMBSA-N 1 3 128.219 0.428 50 0 in-vitro ACAAHO CC(C)(O)C[N@@H+]1CC[C@@H](CN)C1 50249310 351553215 /nfs/dbraw/zinc/55/32/15/351553215.db2.gz XTVJEOGYMNLFJB-QMMMGPOBSA-N 1 3 172.272 0.038 50 0 in-vitro ACAAHO CC(C)(O)C[N@H+]1CC[C@@H](CN)C1 50249310 351553218 /nfs/dbraw/zinc/55/32/18/351553218.db2.gz XTVJEOGYMNLFJB-QMMMGPOBSA-N 1 3 172.272 0.038 50 0 in-vitro ACAAHO CC(C)(O)C[N@@H+]1CC[C@H](CN)C1 50249308 351553266 /nfs/dbraw/zinc/55/32/66/351553266.db2.gz XTVJEOGYMNLFJB-MRVPVSSYSA-N 1 3 172.272 0.038 50 0 in-vitro ACAAHO CC(C)(O)C[N@H+]1CC[C@H](CN)C1 50249308 351553270 /nfs/dbraw/zinc/55/32/70/351553270.db2.gz XTVJEOGYMNLFJB-MRVPVSSYSA-N 1 3 172.272 0.038 50 0 in-vitro ACAAHO CC(C)([NH3+])CCN 78724515 351628299 /nfs/dbraw/zinc/62/82/99/351628299.db2.gz WSDOLNVCEVYCJQ-UHFFFAOYSA-N 1 3 102.181 0.073 50 0 in-vitro ACAAHO C[C@@H]1[C@H](N)CCC[N@@H+]1C 82411197 351637797 /nfs/dbraw/zinc/63/77/97/351637797.db2.gz OGWCETMUBQTQMT-RNFRBKRXSA-N 1 3 128.219 0.428 50 0 in-vitro ACAAHO C[C@@H]1[C@H](N)CCC[N@H+]1C 82411197 351637799 /nfs/dbraw/zinc/63/77/99/351637799.db2.gz OGWCETMUBQTQMT-RNFRBKRXSA-N 1 3 128.219 0.428 50 0 in-vitro ACAAHO C[C@@H]1[C@@H](N)CCC[N@@H+]1C 82411199 351637898 /nfs/dbraw/zinc/63/78/98/351637898.db2.gz OGWCETMUBQTQMT-RQJHMYQMSA-N 1 3 128.219 0.428 50 0 in-vitro ACAAHO C[C@@H]1[C@@H](N)CCC[N@H+]1C 82411199 351637900 /nfs/dbraw/zinc/63/79/00/351637900.db2.gz OGWCETMUBQTQMT-RQJHMYQMSA-N 1 3 128.219 0.428 50 0 in-vitro ACAAHO C[C@@H]1[C@H](CN)CC[N@@H+]1C 82836387 351642511 /nfs/dbraw/zinc/64/25/11/351642511.db2.gz YVDIJLQWKDKXEJ-RQJHMYQMSA-N 1 3 128.219 0.285 50 0 ACAAHO C[C@@H]1[C@H](CN)CC[N@H+]1C 82836387 351642513 /nfs/dbraw/zinc/64/25/13/351642513.db2.gz YVDIJLQWKDKXEJ-RQJHMYQMSA-N 1 3 128.219 0.285 50 0 ACAAHO C[C@@H]1[C@@H](CN)CC[N@@H+]1C 82836391 351642628 /nfs/dbraw/zinc/64/26/28/351642628.db2.gz YVDIJLQWKDKXEJ-RNFRBKRXSA-N 1 3 128.219 0.285 50 0 ACAAHO C[C@@H]1[C@@H](CN)CC[N@H+]1C 82836391 351642632 /nfs/dbraw/zinc/64/26/32/351642632.db2.gz YVDIJLQWKDKXEJ-RNFRBKRXSA-N 1 3 128.219 0.285 50 0 ACAAHO OC[C@H]1CCC[N@@H+]1C1CCNCC1 86431723 351654664 /nfs/dbraw/zinc/65/46/64/351654664.db2.gz NMJCDPULKPGXIV-SNVBAGLBSA-N 1 3 184.283 0.195 50 0 ACAAHO OC[C@H]1CCC[N@H+]1C1CCNCC1 86431723 351654665 /nfs/dbraw/zinc/65/46/65/351654665.db2.gz NMJCDPULKPGXIV-SNVBAGLBSA-N 1 3 184.283 0.195 50 0 ACAAHO OC[C@H]1CCCN1C1CC[NH2+]CC1 86431723 351654669 /nfs/dbraw/zinc/65/46/69/351654669.db2.gz NMJCDPULKPGXIV-SNVBAGLBSA-N 1 3 184.283 0.195 50 0 ACAAHO OC[C@@H]1CCC[N@@H+]1C1CCNCC1 86431725 351654882 /nfs/dbraw/zinc/65/48/82/351654882.db2.gz NMJCDPULKPGXIV-JTQLQIEISA-N 1 3 184.283 0.195 50 0 ACAAHO OC[C@@H]1CCC[N@H+]1C1CCNCC1 86431725 351654885 /nfs/dbraw/zinc/65/48/85/351654885.db2.gz NMJCDPULKPGXIV-JTQLQIEISA-N 1 3 184.283 0.195 50 0 ACAAHO OC[C@@H]1CCCN1C1CC[NH2+]CC1 86431725 351654887 /nfs/dbraw/zinc/65/48/87/351654887.db2.gz NMJCDPULKPGXIV-JTQLQIEISA-N 1 3 184.283 0.195 50 0 ACAAHO C[N@@H+]1CCCC[C@@H](CN)C1 98193435 351685055 /nfs/dbraw/zinc/68/50/55/351685055.db2.gz QQVUZSSMFQVXJA-QMMMGPOBSA-N 1 3 142.246 0.677 50 0 in-vitro ACAAHO C[N@H+]1CCCC[C@@H](CN)C1 98193435 351685059 /nfs/dbraw/zinc/68/50/59/351685059.db2.gz QQVUZSSMFQVXJA-QMMMGPOBSA-N 1 3 142.246 0.677 50 0 in-vitro ACAAHO CN1CCCC[C@@H](C[NH3+])C1 98193435 351685061 /nfs/dbraw/zinc/68/50/61/351685061.db2.gz QQVUZSSMFQVXJA-QMMMGPOBSA-N 1 3 142.246 0.677 50 0 in-vitro ACAAHO C[N@@H+]1CCCC[C@H](CN)C1 98193434 351685308 /nfs/dbraw/zinc/68/53/08/351685308.db2.gz QQVUZSSMFQVXJA-MRVPVSSYSA-N 1 3 142.246 0.677 50 0 in-vitro ACAAHO C[N@H+]1CCCC[C@H](CN)C1 98193434 351685309 /nfs/dbraw/zinc/68/53/09/351685309.db2.gz QQVUZSSMFQVXJA-MRVPVSSYSA-N 1 3 142.246 0.677 50 0 in-vitro ACAAHO CN1CCCC[C@H](C[NH3+])C1 98193434 351685314 /nfs/dbraw/zinc/68/53/14/351685314.db2.gz QQVUZSSMFQVXJA-MRVPVSSYSA-N 1 3 142.246 0.677 50 0 in-vitro ACAAHO CN1[C@H]2CC[C@@H]1C[C@H]([NH3+])C2 100013524 351686800 /nfs/dbraw/zinc/68/68/00/351686800.db2.gz HJGMRAKQWLKWMH-RNLVFQAGSA-N 1 3 140.230 0.570 50 0 in-vitro ACAAHO C[N@@H+]1[C@H]2CC[C@@H]1C[C@H](N)C2 100013524 351686805 /nfs/dbraw/zinc/68/68/05/351686805.db2.gz HJGMRAKQWLKWMH-RNLVFQAGSA-N 1 3 140.230 0.570 50 0 in-vitro ACAAHO C[N@H+]1[C@H]2CC[C@@H]1C[C@H](N)C2 100013524 351686809 /nfs/dbraw/zinc/68/68/09/351686809.db2.gz HJGMRAKQWLKWMH-RNLVFQAGSA-N 1 3 140.230 0.570 50 0 in-vitro ACAAHO CN1C[C@H]2CC[NH2+]C[C@H]2C1 100056732 351688561 /nfs/dbraw/zinc/68/85/61/351688561.db2.gz BKVNPJOJIGXEPB-SFYZADRCSA-N 1 3 140.230 0.158 50 0 ACAAHO C[N@@H+]1C[C@H]2CCNC[C@H]2C1 100056732 351688563 /nfs/dbraw/zinc/68/85/63/351688563.db2.gz BKVNPJOJIGXEPB-SFYZADRCSA-N 1 3 140.230 0.158 50 0 ACAAHO C[N@H+]1C[C@H]2CCNC[C@H]2C1 100056732 351688565 /nfs/dbraw/zinc/68/85/65/351688565.db2.gz BKVNPJOJIGXEPB-SFYZADRCSA-N 1 3 140.230 0.158 50 0 ACAAHO O[C@@H]1CCN(C[C@@H]2CCC[NH2+]C2)C1 100464897 351697275 /nfs/dbraw/zinc/69/72/75/351697275.db2.gz IKABXZXCBOWJQX-NXEZZACHSA-N 1 3 184.283 0.053 50 0 in-vitro ACAAHO O[C@@H]1CC[N@H+](C[C@@H]2CCCNC2)C1 100464897 351697280 /nfs/dbraw/zinc/69/72/80/351697280.db2.gz IKABXZXCBOWJQX-NXEZZACHSA-N 1 3 184.283 0.053 50 0 in-vitro ACAAHO O[C@@H]1CC[N@@H+](C[C@@H]2CCCNC2)C1 100464897 351697284 /nfs/dbraw/zinc/69/72/84/351697284.db2.gz IKABXZXCBOWJQX-NXEZZACHSA-N 1 3 184.283 0.053 50 0 in-vitro ACAAHO C[C@@H]1CN(C)CC[C@H]1[NH3+] 101270612 351704943 /nfs/dbraw/zinc/70/49/43/351704943.db2.gz WLFDKDVGHUCVFY-RNFRBKRXSA-N 1 3 128.219 0.285 50 0 in-vitro ACAAHO [NH3+]CC12CCCN(CCC1)C2 139307318 351743404 /nfs/dbraw/zinc/74/34/04/351743404.db2.gz BQXWENMMRUDOFX-UHFFFAOYSA-N 1 3 154.257 0.821 50 0 ACAAHO NCC12CCC[NH+](CCC1)C2 139307318 351743410 /nfs/dbraw/zinc/74/34/10/351743410.db2.gz BQXWENMMRUDOFX-UHFFFAOYSA-N 1 3 154.257 0.821 50 0 ACAAHO C[C@@]1(O)CC[N@@H+](C2CCNCC2)C1 235451202 351816572 /nfs/dbraw/zinc/81/65/72/351816572.db2.gz JETHHTDPNQBAEA-SNVBAGLBSA-N 1 3 184.283 0.195 50 0 ACAAHO C[C@@]1(O)CC[N@H+](C2CCNCC2)C1 235451202 351816575 /nfs/dbraw/zinc/81/65/75/351816575.db2.gz JETHHTDPNQBAEA-SNVBAGLBSA-N 1 3 184.283 0.195 50 0 ACAAHO C[C@@]1(O)CCN(C2CC[NH2+]CC2)C1 235451202 351816576 /nfs/dbraw/zinc/81/65/76/351816576.db2.gz JETHHTDPNQBAEA-SNVBAGLBSA-N 1 3 184.283 0.195 50 0 ACAAHO C[C@]1(O)CC[N@@H+](C2CCNCC2)C1 235748531 351817565 /nfs/dbraw/zinc/81/75/65/351817565.db2.gz JETHHTDPNQBAEA-JTQLQIEISA-N 1 3 184.283 0.195 50 0 ACAAHO C[C@]1(O)CC[N@H+](C2CCNCC2)C1 235748531 351817568 /nfs/dbraw/zinc/81/75/68/351817568.db2.gz JETHHTDPNQBAEA-JTQLQIEISA-N 1 3 184.283 0.195 50 0 ACAAHO C[C@]1(O)CCN(C2CC[NH2+]CC2)C1 235748531 351817571 /nfs/dbraw/zinc/81/75/71/351817571.db2.gz JETHHTDPNQBAEA-JTQLQIEISA-N 1 3 184.283 0.195 50 0 ACAAHO O[C@@H]1CCN(C[C@H]2CCC[NH2+]C2)C1 238853097 351825092 /nfs/dbraw/zinc/82/50/92/351825092.db2.gz IKABXZXCBOWJQX-VHSXEESVSA-N 1 3 184.283 0.053 50 0 in-vitro ACAAHO O[C@@H]1CC[N@H+](C[C@H]2CCCNC2)C1 238853097 351825096 /nfs/dbraw/zinc/82/50/96/351825096.db2.gz IKABXZXCBOWJQX-VHSXEESVSA-N 1 3 184.283 0.053 50 0 in-vitro ACAAHO O[C@@H]1CC[N@@H+](C[C@H]2CCCNC2)C1 238853097 351825100 /nfs/dbraw/zinc/82/51/00/351825100.db2.gz IKABXZXCBOWJQX-VHSXEESVSA-N 1 3 184.283 0.053 50 0 in-vitro ACAAHO C[NH+](C)CCCN1CCCNC1 19324254 371625158 /nfs/dbraw/zinc/62/51/58/371625158.db2.gz CWJPMGXDTZDMJF-UHFFFAOYSA-N 1 3 171.288 0.191 50 0 ACAAHO CN1CC[C@H]2[NH2+]CC[C@H]2C1 238855930 371731514 /nfs/dbraw/zinc/73/15/14/371731514.db2.gz UFTKWLHJIFCQPP-JGVFFNPUSA-N 1 3 140.230 0.300 50 0 in-vitro ACAAHO CN1CC[C@@H]2[NH2+]CC[C@H]2C1 238855931 371731727 /nfs/dbraw/zinc/73/17/27/371731727.db2.gz UFTKWLHJIFCQPP-YUMQZZPRSA-N 1 3 140.230 0.300 50 0 in-vitro ACAAHO CC[C@@H](C)N1CC[C@H]([NH3+])C1 36091772 375295596 /nfs/dbraw/zinc/29/55/96/375295596.db2.gz UYZDDPIZRFTWMM-SFYZADRCSA-N 1 3 142.246 0.818 50 0 ACAAHO C[C@H]([C@@H]1CC[NH2+]C1)N1CC[C@@H](O)C1 238481377 375428550 /nfs/dbraw/zinc/42/85/50/375428550.db2.gz DTOPDICROYGMMP-OPRDCNLKSA-N 1 3 184.283 0.051 50 0 ACAAHO O[C@@H]1CCN([C@@H]2CC[C@H]3C[NH2+]C[C@H]32)C1 585672773 375557632 /nfs/dbraw/zinc/55/76/32/375557632.db2.gz ASGHGNPFSGZYME-LNFKQOIKSA-N 1 3 196.294 0.051 50 0 ACAAHO O[C@@H]1CCN([C@@H]2CC[C@@H]3C[NH2+]C[C@@H]32)C1 585672771 375557719 /nfs/dbraw/zinc/55/77/19/375557719.db2.gz ASGHGNPFSGZYME-CHWFTXMASA-N 1 3 196.294 0.051 50 0 ACAAHO O[C@@H]1CCN([C@@H]2CC[C@H]3C[NH2+]C[C@@H]32)C1 585672774 375558054 /nfs/dbraw/zinc/55/80/54/375558054.db2.gz ASGHGNPFSGZYME-ZRUFSTJUSA-N 1 3 196.294 0.051 50 0 ACAAHO O[C@@H]1CCN([C@@H]2CC[C@@H]3C[NH2+]C[C@H]32)C1 585672772 375558190 /nfs/dbraw/zinc/55/81/90/375558190.db2.gz ASGHGNPFSGZYME-GWOFURMSSA-N 1 3 196.294 0.051 50 0 ACAAHO [NH3+][C@@]12CC[C@@H](CNC1)C2 96299046 573602522 /nfs/dbraw/zinc/60/25/22/573602522.db2.gz SVVHTGGTQMORHI-RNFRBKRXSA-N 1 3 126.203 0.087 50 0 ACAAHO CCN(CC)C[C@@H]1CC[NH2+]C1 20440449 520727923 /nfs/dbraw/zinc/72/79/23/520727923.db2.gz HOIFYAYAOLSLBR-SECBINFHSA-N 1 3 156.273 0.938 50 0 in-vitro ACAAHO CN(C)CC[N@H+](C)C1CCN(C)CC1 19637362 630021887 /nfs/dbraw/zinc/02/18/87/630021887.db2.gz WDDDKFTVWAACJB-UHFFFAOYSA-N 1 3 199.342 0.574 50 0 ACAAHO CN(C)CC[N@@H+](C)C1CCN(C)CC1 19637362 630021894 /nfs/dbraw/zinc/02/18/94/630021894.db2.gz WDDDKFTVWAACJB-UHFFFAOYSA-N 1 3 199.342 0.574 50 0 ACAAHO N[C@H](c1ccccc1)C1(O)C[NH2+]C1 958528658 630063713 /nfs/dbraw/zinc/06/37/13/630063713.db2.gz YMIUBYFHYRGUDK-SECBINFHSA-N 1 3 178.235 0.021 50 0 ACAAHO N[C@@H](c1ccccc1)C1(O)C[NH2+]C1 958528659 630065324 /nfs/dbraw/zinc/06/53/24/630065324.db2.gz YMIUBYFHYRGUDK-VIFPVBQESA-N 1 3 178.235 0.021 50 0 ACAAHO CN1CC[C@@H]2[NH2+]CCC[C@H]2C1 238328341 523973001 /nfs/dbraw/zinc/97/30/01/523973001.db2.gz BMRRCEKQTKZDPU-IUCAKERBSA-N 1 3 154.257 0.690 50 0 in-vitro ACAAHO C[N@@H+]1CC[C@@H]2NCCC[C@H]2C1 238328341 523973007 /nfs/dbraw/zinc/97/30/07/523973007.db2.gz BMRRCEKQTKZDPU-IUCAKERBSA-N 1 3 154.257 0.690 50 0 in-vitro ACAAHO C[N@H+]1CC[C@@H]2NCCC[C@H]2C1 238328341 523973009 /nfs/dbraw/zinc/97/30/09/523973009.db2.gz BMRRCEKQTKZDPU-IUCAKERBSA-N 1 3 154.257 0.690 50 0 in-vitro ACAAHO CN1CC[C@](O)([C@H]([NH3+])C(C)(C)C)C1 958528508 631163548 /nfs/dbraw/zinc/16/35/48/631163548.db2.gz PGWQSZJURPMCDQ-PSASIEDQSA-N 1 3 186.299 0.426 50 0 ACAAHO CN1CC[C@@](O)([C@@H]([NH3+])C(C)(C)C)C1 958528511 631163591 /nfs/dbraw/zinc/16/35/91/631163591.db2.gz PGWQSZJURPMCDQ-WPRPVWTQSA-N 1 3 186.299 0.426 50 0 ACAAHO CN1CC[C@](O)([C@@H]([NH3+])C(C)(C)C)C1 958528510 631164100 /nfs/dbraw/zinc/16/41/00/631164100.db2.gz PGWQSZJURPMCDQ-WCBMZHEXSA-N 1 3 186.299 0.426 50 0 ACAAHO CN1CC[C@@](O)([C@H]([NH3+])C(C)(C)C)C1 958528509 631164159 /nfs/dbraw/zinc/16/41/59/631164159.db2.gz PGWQSZJURPMCDQ-SCZZXKLOSA-N 1 3 186.299 0.426 50 0 ACAAHO C[C@@H]1CN(C[C@@H]2CCCO2)CC[C@H]1[NH3+] 238857284 524969456 /nfs/dbraw/zinc/96/94/56/524969456.db2.gz YPBOFUPYTPWEQK-OUAUKWLOSA-N 1 3 198.310 0.835 50 0 in-vitro ACAAHO C[C@@H]1CN(C[C@H]2CCCO2)CC[C@@H]1[NH3+] 238857283 524977367 /nfs/dbraw/zinc/97/73/67/524977367.db2.gz YPBOFUPYTPWEQK-MXWKQRLJSA-N 1 3 198.310 0.835 50 0 in-vitro ACAAHO C[C@@H]1CN(C[C@H]2CCCO2)CC[C@H]1[NH3+] 238857282 524978251 /nfs/dbraw/zinc/97/82/51/524978251.db2.gz YPBOFUPYTPWEQK-GMTAPVOTSA-N 1 3 198.310 0.835 50 0 in-vitro ACAAHO