smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCn1cc2[nH]c(N3CCNCC3)ncc-2c1=O ZINC000000013627 535784539 /nfs/dbraw/zinc/78/45/39/535784539.db2.gz SJEYIDQUMDYXNS-UHFFFAOYSA-N 0 3 247.302 -0.138 50 0 BBAAHN Cc1cc(=O)n(C)c(=O)n1CCN(C)C ZINC000000032760 631289494 /nfs/dbraw/zinc/28/94/94/631289494.db2.gz PMSRPBCMNWKFFT-UHFFFAOYSA-N 0 3 211.265 -0.583 50 0 BBAAHN NC(CO)(CO)COCc1ccccc1 ZINC000000122448 181323023 /nfs/dbraw/zinc/32/30/23/181323023.db2.gz DTNHKTAMUGDRNG-UHFFFAOYSA-N 0 3 211.261 -0.115 50 0 BBAAHN CN1CCN(c2nc3c(ncnc3N)[nH]2)CC1 ZINC000000130101 173094724 /nfs/dbraw/zinc/09/47/24/173094724.db2.gz LUTGCGULTKTAQZ-UHFFFAOYSA-N 0 3 233.279 -0.313 50 0 BBAAHN NC1(CO)COC(c2ccncc2)OC1 ZINC000000227782 181332881 /nfs/dbraw/zinc/33/28/81/181332881.db2.gz DTPWMXGBDLTUFA-UHFFFAOYSA-N 0 3 210.233 -0.183 50 0 BBAAHN CN1CCOCCN(C)CCOCC1 ZINC000000242351 173098765 /nfs/dbraw/zinc/09/87/65/173098765.db2.gz RGDWYHPHCVBFQJ-UHFFFAOYSA-N 0 3 202.298 -0.103 50 0 BBAAHN CCN(CC)CCn1c(OC)cc(=O)[nH]c1=O ZINC000000247613 342681280 /nfs/dbraw/zinc/68/12/80/342681280.db2.gz IXZIMDQDTJRELR-UHFFFAOYSA-N 0 3 241.291 -0.113 50 0 BBAAHN OCCN(CCO)CCOc1ccncc1 ZINC000000383847 344740393 /nfs/dbraw/zinc/74/03/93/344740393.db2.gz QRWGXMQTMOPKOU-UHFFFAOYSA-N 0 3 226.276 -0.253 50 0 BBAAHN Cc1cc(=NN)nc(N2CCOCC2)[nH]1 ZINC000000520034 178177756 /nfs/dbraw/zinc/17/77/56/178177756.db2.gz NCFGPFSUOVBPSO-UHFFFAOYSA-N 0 3 209.253 -0.093 50 0 BBAAHN CN(C)c1cc[n+](Cc2cc(=O)[n-]c(=O)[nH]2)cc1 ZINC000000984066 350969273 /nfs/dbraw/zinc/96/92/73/350969273.db2.gz BFEXJKQQOVZDII-UHFFFAOYSA-O 0 3 247.278 -0.535 50 0 BBAAHN CC(C)[C@H](NC(=O)[C@H](N)CCCC[NH3+])C(=O)[O-] ZINC000001572036 383904994 /nfs/dbraw/zinc/90/49/94/383904994.db2.gz YQAIUOWPSUOINN-BDAKNGLRSA-N 0 3 245.323 -0.332 50 0 endogenous,in-man BBAAHN CC(C)[C@@H](NC(=O)[C@H](N)CCCC[NH3+])C(=O)[O-] ZINC000001572037 167428604 /nfs/dbraw/zinc/42/86/04/167428604.db2.gz YQAIUOWPSUOINN-RKDXNWHRSA-N 0 3 245.323 -0.332 50 0 endogenous,in-man BBAAHN CC(C)[C@H](NC(=O)[C@@H](N)CCCC[NH3+])C(=O)[O-] ZINC000001572038 342703656 /nfs/dbraw/zinc/70/36/56/342703656.db2.gz YQAIUOWPSUOINN-IUCAKERBSA-N 0 3 245.323 -0.332 50 0 endogenous,in-man BBAAHN CC(C)[C@@H](NC(=O)[C@@H](N)CCCC[NH3+])C(=O)[O-] ZINC000001572039 383905474 /nfs/dbraw/zinc/90/54/74/383905474.db2.gz YQAIUOWPSUOINN-DTWKUNHWSA-N 0 3 245.323 -0.332 50 0 endogenous,in-man BBAAHN CC(C)C[C@H](NC(=O)[C@H](C)N)C(N)=O ZINC000001578637 350412843 /nfs/dbraw/zinc/41/28/43/350412843.db2.gz YXGZZYSVTBYGNJ-BQBZGAKWSA-N 0 3 201.270 -0.650 50 0 BBAAHN NCC(=O)NCC(=O)OCc1ccccc1 ZINC000001583489 181351763 /nfs/dbraw/zinc/35/17/63/181351763.db2.gz VJQSKANWSASIPI-UHFFFAOYSA-N 0 3 222.244 -0.195 50 0 BBAAHN COC(=O)[C@@H](CC(C)C)NC(=O)CN ZINC000001605391 346210818 /nfs/dbraw/zinc/21/08/18/346210818.db2.gz DMSCTMUXQVMOJE-SSDOTTSWSA-N 0 3 202.254 -0.351 50 0 BBAAHN C[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O ZINC000001607158 342705797 /nfs/dbraw/zinc/70/57/97/342705797.db2.gz XYRNVSZCHSXALY-WPRPVWTQSA-N 0 3 235.287 -0.454 50 0 BBAAHN CCOC(=O)[C@@H](CCSC)NC(=O)CN ZINC000001821446 170251510 /nfs/dbraw/zinc/25/15/10/170251510.db2.gz ZBKUMGBVZLQGRO-SSDOTTSWSA-N 0 3 234.321 -0.254 50 0 BBAAHN CCOC(=O)[C@H](CCSC)NC(=O)CN ZINC000001821447 170273286 /nfs/dbraw/zinc/27/32/86/170273286.db2.gz ZBKUMGBVZLQGRO-ZETCQYMHSA-N 0 3 234.321 -0.254 50 0 BBAAHN CCOC(=O)CNC(=O)[C@H](N)CCSC ZINC000002166430 170223658 /nfs/dbraw/zinc/22/36/58/170223658.db2.gz CSNCNQVYZGYQLG-SSDOTTSWSA-N 0 3 234.321 -0.254 50 0 BBAAHN CCOC(=O)CNC(=O)[C@@H](N)CCSC ZINC000002166431 170223240 /nfs/dbraw/zinc/22/32/40/170223240.db2.gz CSNCNQVYZGYQLG-ZETCQYMHSA-N 0 3 234.321 -0.254 50 0 BBAAHN CCC[C@H](N)C(=O)N[C@@H](C)C(=O)OC ZINC000002172686 342787637 /nfs/dbraw/zinc/78/76/37/342787637.db2.gz DURUYBUJVCFRTP-BQBZGAKWSA-N 0 3 202.254 -0.209 50 0 BBAAHN CCC[C@@H](N)C(=O)N[C@@H](C)C(=O)OC ZINC000002172688 169390475 /nfs/dbraw/zinc/39/04/75/169390475.db2.gz DURUYBUJVCFRTP-NKWVEPMBSA-N 0 3 202.254 -0.209 50 0 BBAAHN CCC[C@H](N)C(=O)N[C@H](C)C(=O)OC ZINC000002172690 342787835 /nfs/dbraw/zinc/78/78/35/342787835.db2.gz DURUYBUJVCFRTP-RQJHMYQMSA-N 0 3 202.254 -0.209 50 0 BBAAHN CCC[C@@H](N)C(=O)N[C@H](C)C(=O)OC ZINC000002172691 169390697 /nfs/dbraw/zinc/39/06/97/169390697.db2.gz DURUYBUJVCFRTP-RNFRBKRXSA-N 0 3 202.254 -0.209 50 0 BBAAHN CN(C)C1=N[C@@H]2CS(=O)(=O)C[C@H]2S1 ZINC000002214447 388466564 /nfs/dbraw/zinc/46/65/64/388466564.db2.gz VLCXNMQRBZONFX-PHDIDXHHSA-N 0 3 220.319 -0.184 50 0 BBAAHN CN(C)C1=N[C@@H]2CS(=O)(=O)C[C@@H]2S1 ZINC000002214448 388466694 /nfs/dbraw/zinc/46/66/94/388466694.db2.gz VLCXNMQRBZONFX-RITPCOANSA-N 0 3 220.319 -0.184 50 0 BBAAHN CCCCOC[C@H](O)CN(CCO)CCO ZINC000002294701 342718207 /nfs/dbraw/zinc/71/82/07/342718207.db2.gz CBMWZUURFBPULI-LLVKDONJSA-N 0 3 235.324 -0.549 50 0 BBAAHN CCCCOC[C@@H](O)CN(CCO)CCO ZINC000002294702 342718193 /nfs/dbraw/zinc/71/81/93/342718193.db2.gz CBMWZUURFBPULI-NSHDSACASA-N 0 3 235.324 -0.549 50 0 BBAAHN CC(C)NC(=O)C(=O)NCCN(C)C ZINC000002318159 167037618 /nfs/dbraw/zinc/03/76/18/167037618.db2.gz LTTIIVRNUPXKFI-UHFFFAOYSA-N 0 3 201.270 -0.811 50 0 BBAAHN C[C@H](NC(=O)[C@@H](N)CCCC[NH3+])C(=O)[O-] ZINC000002390920 383961464 /nfs/dbraw/zinc/96/14/64/383961464.db2.gz QOOWRKBDDXQRHC-BQBZGAKWSA-N 0 3 217.269 -0.968 50 0 endogenous,in-man BBAAHN O=S1(=O)CC[C@@H](NC[C@@H]2CCCO2)C1 ZINC000002458657 342721105 /nfs/dbraw/zinc/72/11/05/342721105.db2.gz FKPZYRCJJKDBAX-BDAKNGLRSA-N 0 3 219.306 -0.058 50 0 BBAAHN O=S1(=O)CC[C@@H](NC[C@H]2CCCO2)C1 ZINC000002458658 342720999 /nfs/dbraw/zinc/72/09/99/342720999.db2.gz FKPZYRCJJKDBAX-RKDXNWHRSA-N 0 3 219.306 -0.058 50 0 BBAAHN C[C@H](N)C(=O)N[C@@H](CCCC[NH3+])C(=O)[O-] ZINC000002522662 342722513 /nfs/dbraw/zinc/72/25/13/342722513.db2.gz QXRNAOYBCYVZCD-BQBZGAKWSA-N 0 3 217.269 -0.968 50 0 endogenous,in-man BBAAHN Cc1c(C)n2c(CN)c(C)c(=O)n2c1=O ZINC000002553928 342723716 /nfs/dbraw/zinc/72/37/16/342723716.db2.gz WLADQYKRYSPMME-UHFFFAOYSA-N 0 3 207.233 -0.419 50 0 BBAAHN COC(=O)[C@H](CC(C)C)NC(=O)CN ZINC000002556606 342723969 /nfs/dbraw/zinc/72/39/69/342723969.db2.gz DMSCTMUXQVMOJE-ZETCQYMHSA-N 0 3 202.254 -0.351 50 0 BBAAHN CC(C)(C)OC(=O)CC[C@H](N)C(N)=O ZINC000002560743 342724275 /nfs/dbraw/zinc/72/42/75/342724275.db2.gz BRWIPGSUTYVUBF-LURJTMIESA-N 0 3 202.254 -0.079 50 0 BBAAHN COC(=O)CCN1CCC(C(N)=O)CC1 ZINC000002633256 173551480 /nfs/dbraw/zinc/55/14/80/173551480.db2.gz DFORLHKMYGSLEU-UHFFFAOYSA-N 0 3 214.265 -0.253 50 0 BBAAHN Cn1cnnc1SCCNCCO ZINC000002638976 527528888 /nfs/dbraw/zinc/52/88/88/527528888.db2.gz BZRKSPMONLVCAX-UHFFFAOYSA-N 0 3 202.283 -0.511 50 0 BBAAHN OCCN(Cc1ccccc1)C[C@H](O)CO ZINC000002651817 183070670 /nfs/dbraw/zinc/07/06/70/183070670.db2.gz YJGOFSMFFFGRGJ-LBPRGKRZSA-N 0 3 225.288 -0.166 50 0 BBAAHN OCCN(Cc1ccccc1)C[C@@H](O)CO ZINC000002651819 183069155 /nfs/dbraw/zinc/06/91/55/183069155.db2.gz YJGOFSMFFFGRGJ-GFCCVEGCSA-N 0 3 225.288 -0.166 50 0 BBAAHN CCN(CC)CCn1c(N)cc(=O)[nH]c1=O ZINC000002654625 371623433 /nfs/dbraw/zinc/62/34/33/371623433.db2.gz MBTWZJYJSFGGHG-UHFFFAOYSA-N 0 3 226.280 -0.539 50 0 BBAAHN CC(C)CNC(=O)C(=O)NCCN(C)C ZINC000002851615 346536001 /nfs/dbraw/zinc/53/60/01/346536001.db2.gz ITVFGJUYERLPQV-UHFFFAOYSA-N 0 3 215.297 -0.564 50 0 BBAAHN CCNC(=O)C(=O)NC[C@H]1CCCN1CC ZINC000002852701 170042462 /nfs/dbraw/zinc/04/24/62/170042462.db2.gz XZORHDRLEIKDHO-SECBINFHSA-N 0 3 227.308 -0.277 50 0 BBAAHN CCNC(=O)C(=O)NC[C@@H]1CCCN1CC ZINC000002852702 170042518 /nfs/dbraw/zinc/04/25/18/170042518.db2.gz XZORHDRLEIKDHO-VIFPVBQESA-N 0 3 227.308 -0.277 50 0 BBAAHN C[C@@H](N)C(=O)N[C@@H](CCCC[NH3+])C(=O)[O-] ZINC000003014479 342729773 /nfs/dbraw/zinc/72/97/73/342729773.db2.gz QXRNAOYBCYVZCD-RQJHMYQMSA-N 0 3 217.269 -0.968 50 0 endogenous,in-man BBAAHN C[C@H](N)C(=O)N[C@H](CCCC[NH3+])C(=O)[O-] ZINC000003014482 342729769 /nfs/dbraw/zinc/72/97/69/342729769.db2.gz QXRNAOYBCYVZCD-NKWVEPMBSA-N 0 3 217.269 -0.968 50 0 endogenous,in-man BBAAHN C[C@@H](N)C(=O)N[C@H](CCCC[NH3+])C(=O)[O-] ZINC000003014483 342729800 /nfs/dbraw/zinc/72/98/00/342729800.db2.gz QXRNAOYBCYVZCD-RNFRBKRXSA-N 0 3 217.269 -0.968 50 0 endogenous,in-man BBAAHN CC(C)(C)NC[C@]1(CO)SC(N)=NC1=O ZINC000003191706 634391097 /nfs/dbraw/zinc/39/10/97/634391097.db2.gz RYSOCYGLYFSXSG-SECBINFHSA-N 0 3 231.321 -0.306 50 0 BBAAHN CC(C)(C)NC[C@@]1(CO)SC(N)=NC1=O ZINC000003191707 634392032 /nfs/dbraw/zinc/39/20/32/634392032.db2.gz RYSOCYGLYFSXSG-VIFPVBQESA-N 0 3 231.321 -0.306 50 0 BBAAHN CN(C)CCNC(=O)[C@H]1CCCNC1=O ZINC000003656426 386776753 /nfs/dbraw/zinc/77/67/53/386776753.db2.gz ZWLHBDSYBXQSFA-QMMMGPOBSA-N 0 3 213.281 -0.810 50 0 BBAAHN CN(C)CCNC(=O)[C@@H]1CCCNC1=O ZINC000003656427 386775955 /nfs/dbraw/zinc/77/59/55/386775955.db2.gz ZWLHBDSYBXQSFA-MRVPVSSYSA-N 0 3 213.281 -0.810 50 0 BBAAHN O=S1(=O)CC[C@H](NC[C@H]2CCCO2)C1 ZINC000003866514 342738662 /nfs/dbraw/zinc/73/86/62/342738662.db2.gz FKPZYRCJJKDBAX-DTWKUNHWSA-N 0 3 219.306 -0.058 50 0 BBAAHN O=S1(=O)CC[C@H](NC[C@@H]2CCCO2)C1 ZINC000003866515 342738574 /nfs/dbraw/zinc/73/85/74/342738574.db2.gz FKPZYRCJJKDBAX-IUCAKERBSA-N 0 3 219.306 -0.058 50 0 BBAAHN NCC(=O)N1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2 ZINC000003881758 181349784 /nfs/dbraw/zinc/34/97/84/181349784.db2.gz HJTOSELHDXLTEK-ZJUUUORDSA-N 0 3 247.298 -0.247 50 0 BBAAHN CN1CCOCCOCCN(C)CCOCC1 ZINC000003895808 173097637 /nfs/dbraw/zinc/09/76/37/173097637.db2.gz JKAINOIUNISDMC-UHFFFAOYSA-N 0 3 246.351 -0.087 50 0 BBAAHN CC(C)CN[C@@H]1CS(=O)(=O)C[C@@H]1O ZINC000004135992 167012279 /nfs/dbraw/zinc/01/22/79/167012279.db2.gz ASXXODVEVSEVMM-SFYZADRCSA-N 0 3 207.295 -0.610 50 0 BBAAHN CC(C)CN[C@H]1CS(=O)(=O)C[C@@H]1O ZINC000004135993 167015282 /nfs/dbraw/zinc/01/52/82/167015282.db2.gz ASXXODVEVSEVMM-YUMQZZPRSA-N 0 3 207.295 -0.610 50 0 BBAAHN CC(C)CN[C@@H]1CS(=O)(=O)C[C@H]1O ZINC000004135994 167011082 /nfs/dbraw/zinc/01/10/82/167011082.db2.gz ASXXODVEVSEVMM-HTQZYQBOSA-N 0 3 207.295 -0.610 50 0 BBAAHN CC(C)CN[C@H]1CS(=O)(=O)C[C@H]1O ZINC000004135995 167015572 /nfs/dbraw/zinc/01/55/72/167015572.db2.gz ASXXODVEVSEVMM-JGVFFNPUSA-N 0 3 207.295 -0.610 50 0 BBAAHN CN(C)CCCN[C@@H]1CCS(=O)(=O)C1 ZINC000004159076 384041708 /nfs/dbraw/zinc/04/17/08/384041708.db2.gz UBHGENRARYNHMB-SECBINFHSA-N 0 3 220.338 -0.285 50 0 BBAAHN CN(C)CCCN[C@H]1CCS(=O)(=O)C1 ZINC000004159077 384040831 /nfs/dbraw/zinc/04/08/31/384040831.db2.gz UBHGENRARYNHMB-VIFPVBQESA-N 0 3 220.338 -0.285 50 0 BBAAHN CC(C)(C)OC(=O)N1C[C@@H](N)[C@H](O)C1 ZINC000004203559 187247331 /nfs/dbraw/zinc/24/73/31/187247331.db2.gz MOZOQDNRVPHFOO-RNFRBKRXSA-N 0 3 202.254 -0.075 50 0 BBAAHN COCCCN[C@@H]1CCS(=O)(=O)C1 ZINC000004206124 174250780 /nfs/dbraw/zinc/25/07/80/174250780.db2.gz GLSXMAHJMNEFHZ-MRVPVSSYSA-N 0 3 207.295 -0.200 50 0 BBAAHN COCCCN[C@H]1CCS(=O)(=O)C1 ZINC000004206125 174251297 /nfs/dbraw/zinc/25/12/97/174251297.db2.gz GLSXMAHJMNEFHZ-QMMMGPOBSA-N 0 3 207.295 -0.200 50 0 BBAAHN CCCCN[C@@H]1CS(=O)(=O)C[C@@H]1O ZINC000004226939 388394798 /nfs/dbraw/zinc/39/47/98/388394798.db2.gz OZWKSPPUMPZASU-SFYZADRCSA-N 0 3 207.295 -0.466 50 0 BBAAHN CCCCN[C@H]1CS(=O)(=O)C[C@@H]1O ZINC000004226940 388395095 /nfs/dbraw/zinc/39/50/95/388395095.db2.gz OZWKSPPUMPZASU-YUMQZZPRSA-N 0 3 207.295 -0.466 50 0 BBAAHN CCCCN[C@@H]1CS(=O)(=O)C[C@H]1O ZINC000004226941 388395142 /nfs/dbraw/zinc/39/51/42/388395142.db2.gz OZWKSPPUMPZASU-HTQZYQBOSA-N 0 3 207.295 -0.466 50 0 BBAAHN CCCCN[C@H]1CS(=O)(=O)C[C@H]1O ZINC000004226942 388395278 /nfs/dbraw/zinc/39/52/78/388395278.db2.gz OZWKSPPUMPZASU-JGVFFNPUSA-N 0 3 207.295 -0.466 50 0 BBAAHN CC[C@@H](C)[C@H](N)C(=O)NCCN1CCOCC1 ZINC000004239959 342745165 /nfs/dbraw/zinc/74/51/65/342745165.db2.gz YNMUTYLWSRFTPX-MNOVXSKESA-N 0 3 243.351 -0.192 50 0 BBAAHN CC[C@H](C)[C@H](N)C(=O)NCCN1CCOCC1 ZINC000004239960 171395477 /nfs/dbraw/zinc/39/54/77/171395477.db2.gz YNMUTYLWSRFTPX-QWRGUYRKSA-N 0 3 243.351 -0.192 50 0 in-vitro BBAAHN CC[C@@H](C)[C@@H](N)C(=O)NCCN1CCOCC1 ZINC000004239961 342745048 /nfs/dbraw/zinc/74/50/48/342745048.db2.gz YNMUTYLWSRFTPX-GHMZBOCLSA-N 0 3 243.351 -0.192 50 0 BBAAHN CC[C@H](C)[C@@H](N)C(=O)NCCN1CCOCC1 ZINC000004239962 171370860 /nfs/dbraw/zinc/37/08/60/171370860.db2.gz YNMUTYLWSRFTPX-WDEREUQCSA-N 0 3 243.351 -0.192 50 0 BBAAHN NNC(=S)NCCN1CCCCC1 ZINC000004270065 397922141 /nfs/dbraw/zinc/92/21/41/397922141.db2.gz ZGBPPUPQXGCBLN-UHFFFAOYSA-N 0 3 202.327 -0.190 50 0 BBAAHN CN1CCN(C(=O)[C@@H]2CCCCN2)CC1 ZINC000004312783 173070346 /nfs/dbraw/zinc/07/03/46/173070346.db2.gz FYWRPAOGEFKWIK-JTQLQIEISA-N 0 3 211.309 -0.098 50 0 BBAAHN CN1CCN(C(=O)[C@H]2CCCCN2)CC1 ZINC000004312784 173072034 /nfs/dbraw/zinc/07/20/34/173072034.db2.gz FYWRPAOGEFKWIK-SNVBAGLBSA-N 0 3 211.309 -0.098 50 0 BBAAHN NS(=O)(=O)c1ccc(N2CCNCC2)cc1 ZINC000004457431 132316754 /nfs/dbraw/zinc/31/67/54/132316754.db2.gz UGGDHKASBRILQW-UHFFFAOYSA-N 0 3 241.316 -0.256 50 0 BBAAHN NS(=O)(=O)c1cccc(N2CCNCC2)c1 ZINC000004457465 132316653 /nfs/dbraw/zinc/31/66/53/132316653.db2.gz QTLFQMTUPVNBOL-UHFFFAOYSA-N 0 3 241.316 -0.256 50 0 BBAAHN CCN1CCC[C@@H]1CNC(=O)C(=O)NC1CC1 ZINC000004476483 342748307 /nfs/dbraw/zinc/74/83/07/342748307.db2.gz XTGAUKZUFPICIW-SNVBAGLBSA-N 0 3 239.319 -0.135 50 0 BBAAHN CCN1CCC[C@H]1CNC(=O)C(=O)NC1CC1 ZINC000004476484 342748329 /nfs/dbraw/zinc/74/83/29/342748329.db2.gz XTGAUKZUFPICIW-JTQLQIEISA-N 0 3 239.319 -0.135 50 0 BBAAHN CCN1CCC[C@@H]1CNC(=O)C(=O)NC ZINC000004476489 346601302 /nfs/dbraw/zinc/60/13/02/346601302.db2.gz CPXMBVOJUCHNOD-MRVPVSSYSA-N 0 3 213.281 -0.667 50 0 BBAAHN CCN1CCC[C@H]1CNC(=O)C(=O)NC ZINC000004476490 346601376 /nfs/dbraw/zinc/60/13/76/346601376.db2.gz CPXMBVOJUCHNOD-QMMMGPOBSA-N 0 3 213.281 -0.667 50 0 BBAAHN C[C@H](NC(=O)[C@H](N)CCCC[NH3+])C(=O)[O-] ZINC000004556723 384069588 /nfs/dbraw/zinc/06/95/88/384069588.db2.gz QOOWRKBDDXQRHC-NKWVEPMBSA-N 0 3 217.269 -0.968 50 0 endogenous,in-man BBAAHN C[C@@H](NC(=O)[C@H](N)CCCC[NH3+])C(=O)[O-] ZINC000004556724 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