smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name [NH3+]CC(=O)N1CCN(C(=O)C[NH3+])CC1 ZINC000001603732 181350960 /nfs/dbraw/zinc/35/09/60/181350960.db2.gz FIVWKGFKHVOVCC-UHFFFAOYSA-N 2 0 200.242 -2.425 10 0 BAAERP NC(=[NH2+])NCCC[C@H]([NH3+])C(=O)NCC(N)=O ZINC000002560958 181190153 /nfs/dbraw/zinc/19/01/53/181190153.db2.gz GNBSXHBKCDJFTP-YFKPBYRVSA-N 2 0 230.272 -2.822 10 0 BAAERP NC(=[NH2+])N[C@@H]1[C@@H](O)[C@H]([NH3+])[C@@H](O)[C@H](O)[C@H]1O ZINC000004095622 560193443 /nfs/dbraw/zinc/19/34/43/560193443.db2.gz FXXWDCNDGPHMNA-FUHDGFEASA-N 2 0 220.229 -4.377 10 0 in-vitro BAAERP [NH3+]CCCC[NH2+]Cc1c[nH]c(=O)[nH]c1=O ZINC000006090991 560205056 /nfs/dbraw/zinc/20/50/56/560205056.db2.gz IBOLVNKLOOYDDG-UHFFFAOYSA-N 2 0 212.253 -1.108 10 0 in-vitro BAAERP NC(=O)CNC(=O)[C@@H]([NH3+])Cc1cnc[nH]1 ZINC000013541500 181234593 /nfs/dbraw/zinc/23/45/93/181234593.db2.gz BXNPPNGZGCSIBK-LURJTMIESA-N 2 0 211.225 -2.119 10 0 BAAERP NC(=[NH2+])NCCCOCCCNC(N)=[NH2+] ZINC000013742477 181189324 /nfs/dbraw/zinc/18/93/24/181189324.db2.gz BAJPVZCGJJFQBD-UHFFFAOYSA-N 2 0 216.289 -1.251 10 0 BAAERP [NH3+]CC(=O)N1CCCN(C(=O)C[NH3+])CC1 ZINC000013744771 181348330 /nfs/dbraw/zinc/34/83/30/181348330.db2.gz BEKYRSXGOFLCKM-UHFFFAOYSA-N 2 0 214.269 -2.035 10 0 BAAERP C[C@H](O)C[NH2+]CC[C@@H]1[NH2+]C[C@H](O)[C@@H]1O ZINC000013859307 387596444 /nfs/dbraw/zinc/59/64/44/387596444.db2.gz QODUHZPNZZCCNF-XSPKLOCKSA-N 2 0 204.270 -1.960 10 0 BAAERP OCCCC[NH2+]CC[C@H]1[NH2+]C[C@@H](O)[C@H]1O ZINC000013859321 387597217 /nfs/dbraw/zinc/59/72/17/387597217.db2.gz QZJGCVLCUAFLHL-BBBLOLIVSA-N 2 0 218.297 -1.568 10 0 BAAERP NC(=O)NC(=O)C[NH+]1CCC(C[NH3+])CC1 ZINC000019843227 181365529 /nfs/dbraw/zinc/36/55/29/181365529.db2.gz JAQCKTFSEVUBGE-UHFFFAOYSA-N 2 0 214.269 -1.148 10 0 BAAERP NC(=[NH2+])CCN1CC[NH+](CCO)CC1 ZINC000020272777 181186251 /nfs/dbraw/zinc/18/62/51/181186251.db2.gz AEXQXMYSUHXYND-UHFFFAOYSA-N 2 0 200.286 -1.078 10 0 BAAERP [NH3+]CCNCC[NH2+]CCN1CC[NH2+]CC1 ZINC000022590349 181396654 /nfs/dbraw/zinc/39/66/54/181396654.db2.gz LPOUQGUYVMSQOH-UHFFFAOYSA-N 3 0 215.345 -1.971 10 0 BAAERP NC(=[NH2+])NCCCNCCNC(N)=[NH2+] ZINC000026381321 181189430 /nfs/dbraw/zinc/18/94/30/181189430.db2.gz BCEFFCJERRGAAW-UHFFFAOYSA-N 2 0 201.278 -2.068 10 0 BAAERP [NH3+]CCN(CC[NH3+])CCN(CC[NH3+])CC[NH3+] ZINC000034432493 350467872 /nfs/dbraw/zinc/46/78/72/350467872.db2.gz BPFBNAXGHSFGDC-UHFFFAOYSA-N 4 0 232.376 -2.575 10 0 BAAERP NC(=O)NC(=O)CC[NH+]1CCC([NH3+])CC1 ZINC000036754355 181252518 /nfs/dbraw/zinc/25/25/18/181252518.db2.gz GZKSYZSJWACEFQ-UHFFFAOYSA-N 2 0 214.269 -1.006 10 0 BAAERP C[N@@H+]1CCCN(C(=O)[C@@H]2C[C@H](O)C[NH2+]2)CC1 ZINC000036907022 173011203 /nfs/dbraw/zinc/01/12/03/173011203.db2.gz MUNKKDANUMZAEI-UWVGGRQHSA-N 2 0 227.308 -1.127 10 0 BAAERP C[N@@H+]1CCCN(C(=O)[C@H]2C[C@H](O)C[NH2+]2)CC1 ZINC000036907023 173014579 /nfs/dbraw/zinc/01/45/79/173014579.db2.gz MUNKKDANUMZAEI-VHSXEESVSA-N 2 0 227.308 -1.127 10 0 BAAERP C[N@@H+]1CCCN(C(=O)C(=O)NCC[NH3+])CC1 ZINC000037243836 173009902 /nfs/dbraw/zinc/00/99/02/173009902.db2.gz VYPWBDVEYBCPQE-UHFFFAOYSA-N 2 0 228.296 -1.775 10 0 BAAERP CNC(=O)C[N@H+](C)CCC(=O)N(C)CCC[NH3+] ZINC000037270071 173266798 /nfs/dbraw/zinc/26/67/98/173266798.db2.gz JNOJSQJYGMFGQX-UHFFFAOYSA-N 2 0 244.339 -1.139 10 0 BAAERP CCN1CCN(C(=O)[C@H](N)CC(N)=O)CC1 ZINC000037481827 712648361 /nfs/dbraw/zinc/64/83/61/712648361.db2.gz UDGXSMIXSQYZQJ-MRVPVSSYSA-N 2 0 228.296 -1.647 10 0 BAAERP CCN1CCN(C(=O)[C@@H](N)CC(N)=O)CC1 ZINC000037481828 712648262 /nfs/dbraw/zinc/64/82/62/712648262.db2.gz UDGXSMIXSQYZQJ-QMMMGPOBSA-N 2 0 228.296 -1.647 10 0 BAAERP [NH3+]CC(=O)NCC(=O)N1CC[NH2+]CC1 ZINC000037482113 181350846 /nfs/dbraw/zinc/35/08/46/181350846.db2.gz WVGAWMKVBPGJIK-UHFFFAOYSA-N 2 0 200.242 -2.507 10 0 BAAERP [NH3+]CC(=O)NCC(=O)N1CCC[NH2+]CC1 ZINC000037482149 181350269 /nfs/dbraw/zinc/35/02/69/181350269.db2.gz ADDLEPMNYRJOBW-UHFFFAOYSA-N 2 0 214.269 -2.117 10 0 BAAERP [NH3+]CC(=O)NCC(=O)N[C@@H]1C[NH+]2CCC1CC2 ZINC000037623154 181351827 /nfs/dbraw/zinc/35/18/27/181351827.db2.gz IYLOSKPIIDGMRS-SECBINFHSA-N 2 0 240.307 -1.728 10 0 BAAERP [NH3+]CC(=O)NCC(=O)N[C@H]1C[NH+]2CCC1CC2 ZINC000037623155 181351941 /nfs/dbraw/zinc/35/19/41/181351941.db2.gz IYLOSKPIIDGMRS-VIFPVBQESA-N 2 0 240.307 -1.728 10 0 BAAERP NC(=O)C[C@@H](N)C(=O)NCCN1CCOCC1 ZINC000037623184 181241268 /nfs/dbraw/zinc/24/12/68/181241268.db2.gz CGBHNOHPQGHGCY-MRVPVSSYSA-N 2 0 244.295 -2.363 10 0 BAAERP CCC[NH+]1CCN(C(=O)CNC(=O)C[NH3+])CC1 ZINC000037623244 169202125 /nfs/dbraw/zinc/20/21/25/169202125.db2.gz VZQKDFCOKBXQCG-UHFFFAOYSA-N 2 0 242.323 -1.385 10 0 BAAERP [NH3+]CC(=O)NCC(=O)N[C@@H]1CC[N@@H+]2CCC[C@H]12 ZINC000037626687 181352681 /nfs/dbraw/zinc/35/26/81/181352681.db2.gz HPENHUXSYPRPJN-RKDXNWHRSA-N 2 0 240.307 -1.586 10 0 BAAERP [NH3+]CC(=O)NCC(=O)N[C@@H]1CC[N@@H+]2CCC[C@@H]12 ZINC000037626688 181352692 /nfs/dbraw/zinc/35/26/92/181352692.db2.gz HPENHUXSYPRPJN-BDAKNGLRSA-N 2 0 240.307 -1.586 10 0 BAAERP [NH3+]CC(=O)NCC(=O)N[C@H]1CC[N@@H+]2CCC[C@H]12 ZINC000037626689 181351652 /nfs/dbraw/zinc/35/16/52/181351652.db2.gz HPENHUXSYPRPJN-DTWKUNHWSA-N 2 0 240.307 -1.586 10 0 BAAERP [NH3+]CC(=O)NCC(=O)N[C@H]1CC[N@@H+]2CCC[C@@H]12 ZINC000037626690 181351290 /nfs/dbraw/zinc/35/12/90/181351290.db2.gz HPENHUXSYPRPJN-IUCAKERBSA-N 2 0 240.307 -1.586 10 0 BAAERP CC[N@@H+]1CC[C@H](CNC(=O)CNC(=O)C[NH3+])C1 ZINC000037643515 170015063 /nfs/dbraw/zinc/01/50/63/170015063.db2.gz MKRHTHFLJBQVQH-SECBINFHSA-N 2 0 242.323 -1.481 10 0 BAAERP C[N@@H+]1CC[C@H](C(=O)NCCN2CC[NH2+]CC2)C1 ZINC000037758715 173141064 /nfs/dbraw/zinc/14/10/64/173141064.db2.gz YCRDOAYTBFZBCH-NSHDSACASA-N 2 0 240.351 -1.041 10 0 BAAERP C[N@@H+]1CC[C@@H](C(=O)NCCN2CC[NH2+]CC2)C1 ZINC000037758716 173110566 /nfs/dbraw/zinc/11/05/66/173110566.db2.gz YCRDOAYTBFZBCH-LLVKDONJSA-N 2 0 240.351 -1.041 10 0 BAAERP C[NH+]1CCN(CC[NH2+][C@H]2CC(=O)NC2=O)CC1 ZINC000037760075 173083808 /nfs/dbraw/zinc/08/38/08/173083808.db2.gz HMVPIKCGZOBAOT-VIFPVBQESA-N 2 0 240.307 -1.762 10 0 BAAERP [NH3+]CC(=O)NCC(=O)N1CC[N@@H+]2CCC[C@@H]2C1 ZINC000037812681 181350216 /nfs/dbraw/zinc/35/02/16/181350216.db2.gz FWJAJMMSXKOVED-SECBINFHSA-N 2 0 240.307 -1.632 10 0 BAAERP [NH3+]CC(=O)NCC(=O)N1CC[N@@H+]2CCC[C@H]2C1 ZINC000037812682 181349355 /nfs/dbraw/zinc/34/93/55/181349355.db2.gz FWJAJMMSXKOVED-VIFPVBQESA-N 2 0 240.307 -1.632 10 0 BAAERP C[NH+](C)CC(=O)N1CCN(C(=O)CC[NH3+])CC1 ZINC000037819215 172413551 /nfs/dbraw/zinc/41/35/51/172413551.db2.gz WPPHWAFEHQEAHR-UHFFFAOYSA-N 2 0 242.323 -1.432 10 0 BAAERP C[NH2+]CC(=O)N1CCN(C(=O)C[NH+](C)C)CC1 ZINC000037819226 173326095 /nfs/dbraw/zinc/32/60/95/173326095.db2.gz QZVRLKCQMGTWCI-UHFFFAOYSA-N 2 0 242.323 -1.562 10 0 BAAERP C[NH+]1CCC(C(N)=O)(N2CC[NH2+]CC2)CC1 ZINC000037945748 538964482 /nfs/dbraw/zinc/96/44/82/538964482.db2.gz DUFYKIXOQYECQT-UHFFFAOYSA-N 2 0 226.324 -1.159 10 0 BAAERP NC(=O)[C@]1(N2CC[NH2+]CC2)C[NH+]2CCC1CC2 ZINC000037945798 181285000 /nfs/dbraw/zinc/28/50/00/181285000.db2.gz NFLSMUMGBZCNGP-LBPRGKRZSA-N 2 0 238.335 -1.159 10 0 BAAERP NC(=O)[C@@]1(N2CC[NH2+]CC2)C[NH+]2CCC1CC2 ZINC000037945799 181276261 /nfs/dbraw/zinc/27/62/61/181276261.db2.gz NFLSMUMGBZCNGP-GFCCVEGCSA-N 2 0 238.335 -1.159 10 0 BAAERP CN1CC[NH+](C[C@H](O)CN2CC[NH2+]CC2)CC1 ZINC000040174754 173085244 /nfs/dbraw/zinc/08/52/44/173085244.db2.gz ZIFIWBGBDQHPHC-GFCCVEGCSA-N 2 0 242.367 -1.500 10 0 BAAERP CN1CC[NH+](C[C@@H](O)CN2CC[NH2+]CC2)CC1 ZINC000040174756 173084178 /nfs/dbraw/zinc/08/41/78/173084178.db2.gz ZIFIWBGBDQHPHC-LBPRGKRZSA-N 2 0 242.367 -1.500 10 0 BAAERP CC[N@@H+]1CCC[C@H](NC(=O)CNC(=O)C[NH3+])C1 ZINC000040503511 352598437 /nfs/dbraw/zinc/59/84/37/352598437.db2.gz YYEBXJNUIIWKRX-VIFPVBQESA-N 2 0 242.323 -1.338 10 0 BAAERP CC[N@@H+]1CCC[C@@H](NC(=O)CNC(=O)C[NH3+])C1 ZINC000040503513 352598365 /nfs/dbraw/zinc/59/83/65/352598365.db2.gz YYEBXJNUIIWKRX-SECBINFHSA-N 2 0 242.323 -1.338 10 0 BAAERP C[N@@H+]1CCCN(CC(=O)NCC[NH3+])CC1 ZINC000040605552 173015268 /nfs/dbraw/zinc/01/52/68/173015268.db2.gz BGNZXBAIPGDKKV-UHFFFAOYSA-N 2 0 214.313 -1.301 10 0 BAAERP CO[C@H]1C[NH2+][C@@H](C(=O)N2CC[NH2+]CC2)C1 ZINC000040631896 174899929 /nfs/dbraw/zinc/89/99/29/174899929.db2.gz GLAYVQMRPUXSST-RKDXNWHRSA-N 2 0 213.281 -1.205 10 0 BAAERP CO[C@H]1C[NH2+][C@H](C(=O)N2CC[NH2+]CC2)C1 ZINC000040631899 174899364 /nfs/dbraw/zinc/89/93/64/174899364.db2.gz GLAYVQMRPUXSST-BDAKNGLRSA-N 2 0 213.281 -1.205 10 0 BAAERP NC(=O)C1(N2CCC[NH2+]CC2)CC[NH2+]CC1 ZINC000040695200 181214411 /nfs/dbraw/zinc/21/44/11/181214411.db2.gz KADXABCWRBRIPT-UHFFFAOYSA-N 2 0 226.324 -1.111 10 0 BAAERP NC(=O)C1(N2CC[NH2+]CC2)CC[NH2+]CC1 ZINC000040695218 181213981 /nfs/dbraw/zinc/21/39/81/181213981.db2.gz NSCXUHNPKVSQNA-UHFFFAOYSA-N 2 0 212.297 -1.501 10 0 BAAERP C[N@@H+]1CCC[C@H](NC(=O)C(=O)NCC[NH3+])C1 ZINC000040715730 173045055 /nfs/dbraw/zinc/04/50/55/173045055.db2.gz BRLIZEWJVDJVMC-QMMMGPOBSA-N 2 0 228.296 -1.728 10 0 BAAERP C[N@@H+]1CCC[C@@H](NC(=O)C(=O)NCC[NH3+])C1 ZINC000040715731 173021630 /nfs/dbraw/zinc/02/16/30/173021630.db2.gz BRLIZEWJVDJVMC-MRVPVSSYSA-N 2 0 228.296 -1.728 10 0 BAAERP NC(=[NH2+])NCC[C@@H]1[NH2+][C@H](CO)[C@@H](O)[C@H]1O ZINC000040957599 181190305 /nfs/dbraw/zinc/19/03/05/181190305.db2.gz LOAUXOACERDXAB-BNHYGAARSA-N 2 0 218.257 -3.086 10 0 BAAERP NC(=[NH2+])NCCC[N@@H+]1C[C@H](O)[C@H](O)[C@H]1CO ZINC000040979548 181190138 /nfs/dbraw/zinc/19/01/38/181190138.db2.gz SRVFEOTUDNUOFZ-GJMOJQLCSA-N 2 0 232.284 -2.742 10 0 BAAERP C[C@@H]1CC[C@H](C(N)=O)C[N@@H+]1CC(=O)NCC[NH3+] ZINC000042428278 176222287 /nfs/dbraw/zinc/22/22/87/176222287.db2.gz BJUISMDWOBDBLX-BDAKNGLRSA-N 2 0 242.323 -1.353 10 0 BAAERP C[C@H]1CC[C@H](C(N)=O)C[N@@H+]1CC(=O)NCC[NH3+] ZINC000042428279 177198457 /nfs/dbraw/zinc/19/84/57/177198457.db2.gz BJUISMDWOBDBLX-IUCAKERBSA-N 2 0 242.323 -1.353 10 0 BAAERP C[C@@H]1CC[C@@H](C(N)=O)C[N@@H+]1CC(=O)NCC[NH3+] ZINC000042428280 176196772 /nfs/dbraw/zinc/19/67/72/176196772.db2.gz BJUISMDWOBDBLX-RKDXNWHRSA-N 2 0 242.323 -1.353 10 0 BAAERP C[C@H]1CC[C@@H](C(N)=O)C[N@@H+]1CC(=O)NCC[NH3+] ZINC000042428281 177182286 /nfs/dbraw/zinc/18/22/86/177182286.db2.gz BJUISMDWOBDBLX-DTWKUNHWSA-N 2 0 242.323 -1.353 10 0 BAAERP C[N@@H+]1CC[C@H](NC(=O)C(=O)NCC[NH3+])C1 ZINC000042543700 173149763 /nfs/dbraw/zinc/14/97/63/173149763.db2.gz IGUYCBCOVMOLMY-ZETCQYMHSA-N 2 0 214.269 -2.118 10 0 BAAERP C[N@@H+]1CC[C@@H](NC(=O)C(=O)NCC[NH3+])C1 ZINC000042543702 173121915 /nfs/dbraw/zinc/12/19/15/173121915.db2.gz IGUYCBCOVMOLMY-SSDOTTSWSA-N 2 0 214.269 -2.118 10 0 BAAERP C[N@@H+]1CC[C@H](NS(=O)(=O)CC[NH3+])C1 ZINC000042548673 173155041 /nfs/dbraw/zinc/15/50/41/173155041.db2.gz GJUOGRSVHHHGGH-ZETCQYMHSA-N 2 0 207.299 -1.431 10 0 BAAERP C[N@@H+]1CC[C@@H](NS(=O)(=O)CC[NH3+])C1 ZINC000042548676 173123174 /nfs/dbraw/zinc/12/31/74/173123174.db2.gz GJUOGRSVHHHGGH-SSDOTTSWSA-N 2 0 207.299 -1.431 10 0 BAAERP C[N@@H+]1CC[C@H](NC(=O)CNC(=O)C[NH3+])C1 ZINC000042548974 173150935 /nfs/dbraw/zinc/15/09/35/173150935.db2.gz RORVPDXUUVQYLW-ZETCQYMHSA-N 2 0 214.269 -2.118 10 0 BAAERP C[N@@H+]1CC[C@@H](NC(=O)CNC(=O)C[NH3+])C1 ZINC000042548977 173121442 /nfs/dbraw/zinc/12/14/42/173121442.db2.gz RORVPDXUUVQYLW-SSDOTTSWSA-N 2 0 214.269 -2.118 10 0 BAAERP C[N@@H+]1CC[C@H](NC(=O)CN2CC[NH2+]CC2)C1 ZINC000042549088 173151089 /nfs/dbraw/zinc/15/10/89/173151089.db2.gz SLOYSUGKPCAMPO-JTQLQIEISA-N 2 0 226.324 -1.288 10 0 BAAERP C[N@@H+]1CC[C@@H](NC(=O)CN2CC[NH2+]CC2)C1 ZINC000042549091 173122713 /nfs/dbraw/zinc/12/27/13/173122713.db2.gz SLOYSUGKPCAMPO-SNVBAGLBSA-N 2 0 226.324 -1.288 10 0 BAAERP C[N@@H+]1CC[C@@H](NC(=O)[C@@H]2C[NH2+]CCO2)C1 ZINC000043801372 173121978 /nfs/dbraw/zinc/12/19/78/173121978.db2.gz RUSNFTPIDIHLPR-BDAKNGLRSA-N 2 0 213.281 -1.205 10 0 BAAERP CC(C)[C@@H](C[NH+](C)C)NC(=O)C(=O)NCC[NH3+] ZINC000049192237 167394891 /nfs/dbraw/zinc/39/48/91/167394891.db2.gz YDGOCVIEKJJYRX-SECBINFHSA-N 2 0 244.339 -1.236 10 0 BAAERP CC(C)[C@H](C[NH+](C)C)NC(=O)C(=O)NCC[NH3+] ZINC000049192240 187269914 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RSXSYUOXNAQSIK-HRDYMLBCSA-N 2 0 215.297 -1.191 10 0 BAAERP CC(C)[C@H]([NH3+])CNC(=O)[C@H]1C[C@@H](O)C[NH2+]1 ZINC000378709163 371016230 /nfs/dbraw/zinc/01/62/30/371016230.db2.gz RSXSYUOXNAQSIK-IWSPIJDZSA-N 2 0 215.297 -1.191 10 0 BAAERP COC[C@@H]([NH3+])C(=O)NC[C@@H]1C[C@H](F)C[NH2+]1 ZINC000378795432 388503847 /nfs/dbraw/zinc/50/38/47/388503847.db2.gz QHBOQQMKSNQNRJ-BIIVOSGPSA-N 2 0 219.260 -1.224 10 0 BAAERP C[NH2+][C@H](C)CNC(=O)C[NH2+]CCOC ZINC000379927031 398177383 /nfs/dbraw/zinc/17/73/83/398177383.db2.gz LZGJXNYZSBSFET-MRVPVSSYSA-N 2 0 203.286 -1.054 10 0 BAAERP C[NH2+][C@@H](C)CNC(=O)C[NH2+]CCOC ZINC000379927037 398242960 /nfs/dbraw/zinc/24/29/60/398242960.db2.gz LZGJXNYZSBSFET-QMMMGPOBSA-N 2 0 203.286 -1.054 10 0 BAAERP COC[C@@H]([NH3+])C(=O)NCC[NH2+]C1CC1 ZINC000380121217 398188151 /nfs/dbraw/zinc/18/81/51/398188151.db2.gz QMBWWSAJTMPNIZ-MRVPVSSYSA-N 2 0 201.270 -1.172 10 0 BAAERP COC[C@@H]([NH3+])C(=O)N[C@@H]1CCC[NH2+]C1 ZINC000380138200 365913570 /nfs/dbraw/zinc/91/35/70/365913570.db2.gz VAKVOIHBOJIUNO-HTQZYQBOSA-N 2 0 201.270 -1.172 10 0 BAAERP [NH3+]CCOCC(=O)N1CCC[C@@H]1C[NH3+] ZINC000380237406 398192477 /nfs/dbraw/zinc/19/24/77/398192477.db2.gz MRCPZMWQIYPQGE-MRVPVSSYSA-N 2 0 201.270 -1.089 10 0 BAAERP [NH3+]CCOCC(=O)N1CCC[C@H]1C[NH3+] ZINC000380237417 398192288 /nfs/dbraw/zinc/19/22/88/398192288.db2.gz MRCPZMWQIYPQGE-QMMMGPOBSA-N 2 0 201.270 -1.089 10 0 BAAERP CO[C@@H](C[NH3+])C(=O)N1CCC[C@H]([NH3+])C1 ZINC000380313725 712873623 /nfs/dbraw/zinc/87/36/23/712873623.db2.gz IAMZMZCTYCJBIP-YUMQZZPRSA-N 2 0 201.270 -1.090 10 0 BAAERP CCC[C@H]([NH3+])C(=O)NC[C@@H]1C[NH2+]C[C@@H]1O ZINC000381281344 398247250 /nfs/dbraw/zinc/24/72/50/398247250.db2.gz YHMQUOXHADAGRY-CIUDSAMLSA-N 2 0 215.297 -1.190 10 0 BAAERP CCC[C@H]([NH3+])C(=O)NC[C@H]1C[NH2+]C[C@H]1O ZINC000381281346 398247211 /nfs/dbraw/zinc/24/72/11/398247211.db2.gz YHMQUOXHADAGRY-HRDYMLBCSA-N 2 0 215.297 -1.190 10 0 BAAERP CCC[C@H]([NH3+])C(=O)NC[C@H]1C[NH2+]C[C@@H]1O ZINC000381281347 398247109 /nfs/dbraw/zinc/24/71/09/398247109.db2.gz YHMQUOXHADAGRY-VGMNWLOBSA-N 2 0 215.297 -1.190 10 0 BAAERP CCC[C@H]([NH3+])C(=O)NC[C@@H]1C[NH2+]C[C@H]1O ZINC000381281349 398247234 /nfs/dbraw/zinc/24/72/34/398247234.db2.gz YHMQUOXHADAGRY-XHNCKOQMSA-N 2 0 215.297 -1.190 10 0 BAAERP CC[C@@H]([NH3+])C(=O)N1CCO[C@@H]2C[NH2+]C[C@@H]21 ZINC000381339525 367382913 /nfs/dbraw/zinc/38/29/13/367382913.db2.gz XBHITVJKMKYDBE-HRDYMLBCSA-N 2 0 213.281 -1.077 10 0 BAAERP O=C(C[NH2+]C1CC1)NC[C@H]1C[NH2+]C[C@@H]1O ZINC000381614753 398266868 /nfs/dbraw/zinc/26/68/68/398266868.db2.gz UNNWGNLHQPTBGT-APPZFPTMSA-N 2 0 213.281 -1.565 10 0 BAAERP O=C(C[NH2+]C1CC1)NC[C@@H]1C[NH2+]C[C@@H]1O ZINC000381614755 398266901 /nfs/dbraw/zinc/26/69/01/398266901.db2.gz UNNWGNLHQPTBGT-CBAPKCEASA-N 2 0 213.281 -1.565 10 0 BAAERP O=C(C[NH2+]C1CC1)NC[C@@H]1C[NH2+]C[C@H]1O ZINC000381614757 398266802 /nfs/dbraw/zinc/26/68/02/398266802.db2.gz UNNWGNLHQPTBGT-IONNQARKSA-N 2 0 213.281 -1.565 10 0 BAAERP O=C(C[NH2+]C1CC1)NC[C@H]1C[NH2+]C[C@H]1O ZINC000381614758 398266757 /nfs/dbraw/zinc/26/67/57/398266757.db2.gz UNNWGNLHQPTBGT-VXNVDRBHSA-N 2 0 213.281 -1.565 10 0 BAAERP CNS(=O)(=O)CCCN[C@@H]1CC[NH2+]C1 ZINC000389892288 398145843 /nfs/dbraw/zinc/14/58/43/398145843.db2.gz ANQODVMGUASDIQ-MRVPVSSYSA-N 2 0 221.326 -1.123 10 0 BAAERP CNS(=O)(=O)CCCN[C@H]1CC[NH2+]C1 ZINC000389892289 398145732 /nfs/dbraw/zinc/14/57/32/398145732.db2.gz ANQODVMGUASDIQ-QMMMGPOBSA-N 2 0 221.326 -1.123 10 0 BAAERP [NH3+]CCCC(=O)N1CCO[C@@H]2C[NH2+]C[C@@H]21 ZINC000390362064 371196617 /nfs/dbraw/zinc/19/66/17/371196617.db2.gz SCNVLAMPSKSPFQ-DTWKUNHWSA-N 2 0 213.281 -1.076 10 0 BAAERP C[C@H]([NH3+])CC(=O)N1CCO[C@@H]2C[NH2+]C[C@@H]21 ZINC000390461477 398172935 /nfs/dbraw/zinc/17/29/35/398172935.db2.gz FZDXCPGBJCAJEI-XHNCKOQMSA-N 2 0 213.281 -1.077 10 0 BAAERP C[NH2+]CCC(=O)N1CCO[C@@H]2C[NH2+]C[C@@H]21 ZINC000390781345 357116590 /nfs/dbraw/zinc/11/65/90/357116590.db2.gz KEBXPTJFOMVJES-DTWKUNHWSA-N 2 0 213.281 -1.205 10 0 BAAERP O=C([C@H]1CC[NH2+]1)N1CCO[C@@H]2C[NH2+]C[C@@H]21 ZINC000390818076 357117362 /nfs/dbraw/zinc/11/73/62/357117362.db2.gz PXLJEDLJNMQUNE-HRDYMLBCSA-N 2 0 211.265 -1.453 10 0 BAAERP C[NH+]1CCN(C[C@@H]2OC[C@H]([NH3+])[C@H]2O)CC1 ZINC000514288031 384403793 /nfs/dbraw/zinc/40/37/93/384403793.db2.gz PZUASTRJLCHJAS-LPEHRKFASA-N 2 0 215.297 -1.679 10 0 biogenic,in-vitro BAAERP CC[N@H+](C)C[C@H](O)CN1C[C@H](O)C[C@@H]1CO ZINC000572703576 384265617 /nfs/dbraw/zinc/26/56/17/384265617.db2.gz RCMHMRIHNXECMF-MXWKQRLJSA-N 2 0 232.324 -1.274 10 0 BAAERP CC[N@H+](C)C[C@H](O)CN1C[C@@H](O)C[C@@H]1CO ZINC000572703577 384265563 /nfs/dbraw/zinc/26/55/63/384265563.db2.gz RCMHMRIHNXECMF-VWYCJHECSA-N 2 0 232.324 -1.274 10 0 BAAERP [NH3+]CCNCC[NH2+]CCNCC[NH2+]CC(=O)[O-] ZINC000575431925 388456689 /nfs/dbraw/zinc/45/66/89/388456689.db2.gz SWFBCIUWBMJFQL-UHFFFAOYSA-N 2 0 247.343 -2.612 10 0 BAAERP C[NH2+]CC(=O)NCCCCCNC(=O)C[NH2+]C ZINC000616580898 349262504 /nfs/dbraw/zinc/26/25/04/349262504.db2.gz KYMTZQHQVKZVAY-UHFFFAOYSA-N 2 0 244.339 -1.172 10 0 BAAERP NS(=O)(=O)N1CCNC[C@H]1CC[NH3+] ZINC000616600345 350779299 /nfs/dbraw/zinc/77/92/99/350779299.db2.gz FLANLYSMEHHQFH-ZCFIWIBFSA-N 2 0 208.287 -2.188 10 0 BAAERP CS(=O)(=O)[C@H]1C[NH2+]CCN1CC[NH3+] ZINC000616604780 350793292 /nfs/dbraw/zinc/79/32/92/350793292.db2.gz NIBADNPDUCLUAR-ZETCQYMHSA-N 2 0 207.299 -1.779 10 0 BAAERP Nc1cc([C@@H]2C[NH2+]CCN2CC[NH3+])[nH]n1 ZINC000616635274 411287832 /nfs/dbraw/zinc/28/78/32/411287832.db2.gz BOWCKTFQXZTUKI-QMMMGPOBSA-N 2 0 210.285 -1.103 10 0 BAAERP Nc1cc([C@H]2C[NH2+]CCN2CC[NH3+])[nH]n1 ZINC000616635526 411287792 /nfs/dbraw/zinc/28/77/92/411287792.db2.gz BOWCKTFQXZTUKI-MRVPVSSYSA-N 2 0 210.285 -1.103 10 0 BAAERP NS(=O)(=O)[C@@H]1C[NH2+]CCN1CC[NH3+] ZINC000616635769 351121284 /nfs/dbraw/zinc/12/12/84/351121284.db2.gz LYLFXRGAJQACQB-ZCFIWIBFSA-N 2 0 208.287 -2.535 10 0 BAAERP CS(=O)(=O)[C@@H]1C[NH2+]CCN1CC[NH3+] ZINC000616635918 385817159 /nfs/dbraw/zinc/81/71/59/385817159.db2.gz NIBADNPDUCLUAR-SSDOTTSWSA-N 2 0 207.299 -1.779 10 0 BAAERP NS(=O)(=O)[C@H]1C[NH2+]CCN1CC[NH3+] ZINC000616636205 351124000 /nfs/dbraw/zinc/12/40/00/351124000.db2.gz LYLFXRGAJQACQB-LURJTMIESA-N 2 0 208.287 -2.535 10 0 BAAERP Nc1n[nH]cc1[C@H]1C[NH2+]CCN1CC[NH3+] ZINC000616636791 411287660 /nfs/dbraw/zinc/28/76/60/411287660.db2.gz OSMWZQATNDQPKN-MRVPVSSYSA-N 2 0 210.285 -1.103 10 0 BAAERP Nc1cc([C@H]2CN(CC[NH3+])CC[NH2+]2)[nH]n1 ZINC000616654692 411287253 /nfs/dbraw/zinc/28/72/53/411287253.db2.gz MPSSSKQQXDHUAM-MRVPVSSYSA-N 2 0 210.285 -1.103 10 0 BAAERP C[NH+](C)CCNC(=O)[C@@H]1C[NH2+]CCOC1 ZINC000643770489 385182965 /nfs/dbraw/zinc/18/29/65/385182965.db2.gz GGZUAJBFLHDWIE-SECBINFHSA-N 2 0 215.297 -1.100 10 0 BAAERP C[NH+](C)CCNC(=O)[C@H]1C[NH2+]CCOC1 ZINC000643770490 385184173 /nfs/dbraw/zinc/18/41/73/385184173.db2.gz GGZUAJBFLHDWIE-VIFPVBQESA-N 2 0 215.297 -1.100 10 0 BAAERP COC[C@@]1(C(=O)NCC[NH3+])CCC[NH2+]1 ZINC000647605142 384928847 /nfs/dbraw/zinc/92/88/47/384928847.db2.gz OBSIFSBNJUJYRM-SECBINFHSA-N 2 0 201.270 -1.170 10 0 BAAERP COC[C@]1(C(=O)NCC[NH3+])CCC[NH2+]1 ZINC000647605143 384928876 /nfs/dbraw/zinc/92/88/76/384928876.db2.gz OBSIFSBNJUJYRM-VIFPVBQESA-N 2 0 201.270 -1.170 10 0 BAAERP O=C([C@@H]1C[NH2+]CCOC1)N1CC[NH2+]CC1 ZINC000647609562 384941422 /nfs/dbraw/zinc/94/14/22/384941422.db2.gz OLUPTYAUJHDFPW-SECBINFHSA-N 2 0 213.281 -1.346 10 0 BAAERP O=C([C@H]1C[NH2+]CCOC1)N1CC[NH2+]CC1 ZINC000647609563 384943129 /nfs/dbraw/zinc/94/31/29/384943129.db2.gz OLUPTYAUJHDFPW-VIFPVBQESA-N 2 0 213.281 -1.346 10 0 BAAERP [NH3+]CCCNC(=O)[C@@H]1C[NH2+]CCOC1 ZINC000647610987 384949294 /nfs/dbraw/zinc/94/92/94/384949294.db2.gz MXRIKNXQPNLCMN-MRVPVSSYSA-N 2 0 201.270 -1.313 10 0 BAAERP [NH3+]CCCNC(=O)[C@H]1C[NH2+]CCOC1 ZINC000647610988 384950302 /nfs/dbraw/zinc/95/03/02/384950302.db2.gz MXRIKNXQPNLCMN-QMMMGPOBSA-N 2 0 201.270 -1.313 10 0 BAAERP C[NH+](C)CC(=O)N(C1C[NH2+]C1)C1COC1 ZINC000675055931 538476921 /nfs/dbraw/zinc/47/69/21/538476921.db2.gz DOHWTVDUMQSLRW-UHFFFAOYSA-N 2 0 213.281 -1.253 10 0 BAAERP [NH2+]=C(NO)[C@]12C[NH2+]C[C@@H]1CS(=O)(=O)C2 ZINC000675067332 538493701 /nfs/dbraw/zinc/49/37/01/538493701.db2.gz GUJYOSCONHFNFL-VDTYLAMSSA-N 2 0 219.266 -1.423 10 0 BAAERP C[NH+](C)CC(=O)NCCC1(O)C[NH2+]C1 ZINC000675069550 538498128 /nfs/dbraw/zinc/49/81/28/538498128.db2.gz IARZZKPLJSNMRT-UHFFFAOYSA-N 2 0 201.270 -1.611 10 0 BAAERP COC(=O)C1(NC(=O)C[NH+](C)C)CC([NH3+])C1 ZINC000675072975 538504125 /nfs/dbraw/zinc/50/41/25/538504125.db2.gz FTYPVMFSNIGWQC-UHFFFAOYSA-N 2 0 229.280 -1.303 10 0 BAAERP O=C1CC2(C[NH2+]C2)[C@@H](CN2CC[NH2+]CC2)O1 ZINC000675075248 538509049 /nfs/dbraw/zinc/50/90/49/538509049.db2.gz JFLBAFPTMLMVAG-SECBINFHSA-N 2 0 225.292 -1.203 10 0 BAAERP O=C1CC2(C[NH2+]C2)[C@H](CN2CC[NH2+]CC2)O1 ZINC000675075249 538509035 /nfs/dbraw/zinc/50/90/35/538509035.db2.gz JFLBAFPTMLMVAG-VIFPVBQESA-N 2 0 225.292 -1.203 10 0 BAAERP C[N@H+](CCO)C[C@H]1OC(=O)CC12C[NH2+]C2 ZINC000675075668 538510016 /nfs/dbraw/zinc/51/00/16/538510016.db2.gz UBKQEWVJWQNOPD-MRVPVSSYSA-N 2 0 214.265 -1.184 10 0 BAAERP C[N@H+](CCO)C[C@@H]1OC(=O)CC12C[NH2+]C2 ZINC000675075669 538509920 /nfs/dbraw/zinc/50/99/20/538509920.db2.gz UBKQEWVJWQNOPD-QMMMGPOBSA-N 2 0 214.265 -1.184 10 0 BAAERP O=C1CC2(C[NH2+]C2)[C@@H](C[NH+](CCO)CCO)O1 ZINC000675075951 538510248 /nfs/dbraw/zinc/51/02/48/538510248.db2.gz XQJKFGGNHBEWHF-SECBINFHSA-N 2 0 244.291 -1.822 10 0 BAAERP O=C1CC2(C[NH2+]C2)[C@H](C[NH+](CCO)CCO)O1 ZINC000675075952 538510778 /nfs/dbraw/zinc/51/07/78/538510778.db2.gz XQJKFGGNHBEWHF-VIFPVBQESA-N 2 0 244.291 -1.822 10 0 BAAERP C[C@@H]1C[NH2+]CCN1CC[C@@H]([NH3+])C(N)=O ZINC000685946721 538887100 /nfs/dbraw/zinc/88/71/00/538887100.db2.gz MQNIJDBGSDZKPV-HTQZYQBOSA-N 2 0 200.286 -1.517 10 0 BAAERP C[C@H]1C[NH2+]CCN1CC[C@@H]([NH3+])C(N)=O ZINC000685946729 538887108 /nfs/dbraw/zinc/88/71/08/538887108.db2.gz MQNIJDBGSDZKPV-JGVFFNPUSA-N 2 0 200.286 -1.517 10 0 BAAERP C[C@@H]1C[NH2+]CCN1CC[C@H]([NH3+])C(N)=O ZINC000685946730 538887128 /nfs/dbraw/zinc/88/71/28/538887128.db2.gz MQNIJDBGSDZKPV-SFYZADRCSA-N 2 0 200.286 -1.517 10 0 BAAERP C[C@H]1C[NH2+]CCN1CC[C@H]([NH3+])C(N)=O ZINC000685946733 538887149 /nfs/dbraw/zinc/88/71/49/538887149.db2.gz MQNIJDBGSDZKPV-YUMQZZPRSA-N 2 0 200.286 -1.517 10 0 BAAERP C[NH+](C)CC(=O)N1CC[C@@](O)(C[NH3+])C1 ZINC000685949736 538893082 /nfs/dbraw/zinc/89/30/82/538893082.db2.gz BMASYJYWHNBZNP-SECBINFHSA-N 2 0 201.270 -1.530 10 0 BAAERP C[NH+](C)CC(=O)N1CC[C@](O)(C[NH3+])C1 ZINC000685949739 538892951 /nfs/dbraw/zinc/89/29/51/538892951.db2.gz BMASYJYWHNBZNP-VIFPVBQESA-N 2 0 201.270 -1.530 10 0 BAAERP C[NH2+]CCN(C)C(=O)[C@@H]1C[NH2+]CCOC1 ZINC000700379287 711990322 /nfs/dbraw/zinc/99/03/22/711990322.db2.gz UBJGEVPMCAMSAV-SECBINFHSA-N 2 0 215.297 -1.100 10 0 BAAERP C[NH2+]CCN(C)C(=O)[C@H]1C[NH2+]CCOC1 ZINC000700379291 711990693 /nfs/dbraw/zinc/99/06/93/711990693.db2.gz UBJGEVPMCAMSAV-VIFPVBQESA-N 2 0 215.297 -1.100 10 0 BAAERP [NH3+]CCNC(=O)[C@]12C[NH2+]C[C@H]1COCC2 ZINC000715420008 712518421 /nfs/dbraw/zinc/51/84/21/712518421.db2.gz IELFVQJTBSZCGH-WCBMZHEXSA-N 2 0 213.281 -1.313 10 0 BAAERP COCCN(CC[NH3+])C(=O)C[NH+](C)C ZINC000725241460 631528914 /nfs/dbraw/zinc/52/89/14/631528914.db2.gz FOQWYBAKFDZORW-UHFFFAOYSA-N 2 0 203.286 -1.018 10 0 BAAERP COC[C@@H]([NH3+])C(=O)Nc1ccnn1C1C[NH2+]C1 ZINC000725257946 538069990 /nfs/dbraw/zinc/06/99/90/538069990.db2.gz AOWOAGZBXWHRES-MRVPVSSYSA-N 2 0 239.279 -1.060 10 0 BAAERP COC[C@H]([NH3+])C(=O)Nc1ccnn1C1C[NH2+]C1 ZINC000725257947 538069790 /nfs/dbraw/zinc/06/97/90/538069790.db2.gz AOWOAGZBXWHRES-QMMMGPOBSA-N 2 0 239.279 -1.060 10 0 BAAERP CO[C@H](C[NH3+])C(=O)Nc1ccnn1C1C[NH2+]C1 ZINC000725258691 538078330 /nfs/dbraw/zinc/07/83/30/538078330.db2.gz XJELFQHHYQWHHV-MRVPVSSYSA-N 2 0 239.279 -1.060 10 0 BAAERP CO[C@@H](C[NH3+])C(=O)Nc1ccnn1C1C[NH2+]C1 ZINC000725258692 538077112 /nfs/dbraw/zinc/07/71/12/538077112.db2.gz XJELFQHHYQWHHV-QMMMGPOBSA-N 2 0 239.279 -1.060 10 0 BAAERP [NH3+]CCS(=O)(=O)Nc1ccnn1C1C[NH2+]C1 ZINC000725259213 582798740 /nfs/dbraw/zinc/79/87/40/582798740.db2.gz ONYHEFGMGLCYCL-UHFFFAOYSA-N 2 0 245.308 -1.272 10 0 BAAERP [NH3+]CCOCC(=O)Nc1ccnn1C1C[NH2+]C1 ZINC000725259253 538079489 /nfs/dbraw/zinc/07/94/89/538079489.db2.gz SJBAXUAQGXMCRI-UHFFFAOYSA-N 2 0 239.279 -1.059 10 0 BAAERP [NH3+]C[C@H](O)CC(=O)Nc1ccnn1C1C[NH2+]C1 ZINC000725259886 538080856 /nfs/dbraw/zinc/08/08/56/538080856.db2.gz KNKJRGHORWKDJC-MRVPVSSYSA-N 2 0 239.279 -1.324 10 0 BAAERP [NH3+]C[C@@H](O)CC(=O)Nc1ccnn1C1C[NH2+]C1 ZINC000725259887 538080680 /nfs/dbraw/zinc/08/06/80/538080680.db2.gz KNKJRGHORWKDJC-QMMMGPOBSA-N 2 0 239.279 -1.324 10 0 BAAERP COCC[NH+]1CCN(CC[C@H]([NH3+])C(N)=O)CC1 ZINC000725263007 538089258 /nfs/dbraw/zinc/08/92/58/538089258.db2.gz ATGYFDVXWYLPJS-JTQLQIEISA-N 2 0 244.339 -1.547 10 0 BAAERP COCC[NH+]1CCN(CC[C@@H]([NH3+])C(N)=O)CC1 ZINC000725263008 538089140 /nfs/dbraw/zinc/08/91/40/538089140.db2.gz ATGYFDVXWYLPJS-SNVBAGLBSA-N 2 0 244.339 -1.547 10 0 BAAERP C[NH+](C)CC(=O)NC[C@H]1OC(=O)CC12C[NH2+]C2 ZINC000725263293 538089734 /nfs/dbraw/zinc/08/97/34/538089734.db2.gz GOOTZAPOYMIXEM-MRVPVSSYSA-N 2 0 241.291 -1.431 10 0 BAAERP C[NH+](C)CC(=O)NC[C@@H]1OC(=O)CC12C[NH2+]C2 ZINC000725263294 538089801 /nfs/dbraw/zinc/08/98/01/538089801.db2.gz GOOTZAPOYMIXEM-QMMMGPOBSA-N 2 0 241.291 -1.431 10 0 BAAERP C[NH+](C)CC(=O)N[C@@H]1CC(=O)N(C2C[NH2+]C2)C1 ZINC000725271848 538103333 /nfs/dbraw/zinc/10/33/33/538103333.db2.gz DHXOSELOSSCGGT-MRVPVSSYSA-N 2 0 240.307 -1.763 10 0 BAAERP C[NH+](C)CC(=O)N[C@H]1CC(=O)N(C2C[NH2+]C2)C1 ZINC000725271853 538103382 /nfs/dbraw/zinc/10/33/82/538103382.db2.gz DHXOSELOSSCGGT-QMMMGPOBSA-N 2 0 240.307 -1.763 10 0 BAAERP COC[C@H]1C[NH2+]CCN1C(=O)C[NH+](C)C ZINC000725272317 538104138 /nfs/dbraw/zinc/10/41/38/538104138.db2.gz BJHZMLPCHPVHFP-SECBINFHSA-N 2 0 215.297 -1.005 10 0 BAAERP COC[C@@H]1C[NH2+]CCN1C(=O)C[NH+](C)C ZINC000725272324 538104157 /nfs/dbraw/zinc/10/41/57/538104157.db2.gz BJHZMLPCHPVHFP-VIFPVBQESA-N 2 0 215.297 -1.005 10 0 BAAERP C[NH+](C)CC(=O)N1CC(N2C[C@H]([NH3+])CC2=O)C1 ZINC000725273125 538104482 /nfs/dbraw/zinc/10/44/82/538104482.db2.gz VDLZXSMVEAYGLK-MRVPVSSYSA-N 2 0 240.307 -1.682 10 0 BAAERP C[NH+](C)CC(=O)N1CC(N2C[C@@H]([NH3+])CC2=O)C1 ZINC000725273126 538104478 /nfs/dbraw/zinc/10/44/78/538104478.db2.gz VDLZXSMVEAYGLK-QMMMGPOBSA-N 2 0 240.307 -1.682 10 0 BAAERP NC(=O)[C@H]1CC[N@@H+]1CC1(O)CC[NH2+]CC1 ZINC000757140891 582521333 /nfs/dbraw/zinc/52/13/33/582521333.db2.gz BXCURILFARGYBD-MRVPVSSYSA-N 2 0 213.281 -1.340 10 0 BAAERP NC(=O)[C@@H]1CC[N@@H+]1CC1(O)CC[NH2+]CC1 ZINC000757140896 582521710 /nfs/dbraw/zinc/52/17/10/582521710.db2.gz BXCURILFARGYBD-QMMMGPOBSA-N 2 0 213.281 -1.340 10 0 BAAERP