smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name NCC(=O)N1CCN(C(=O)C[NH3+])CC1 ZINC000001603732 181350966 /nfs/dbraw/zinc/35/09/66/181350966.db2.gz FIVWKGFKHVOVCC-UHFFFAOYSA-N 1 3 200.242 -2.425 10 0 BAAEHO [NH3+]CCCC[NH2+]Cc1c[nH]c(=O)[n-]c1=O ZINC000006090991 560205058 /nfs/dbraw/zinc/20/50/58/560205058.db2.gz IBOLVNKLOOYDDG-UHFFFAOYSA-N 1 3 212.253 -1.108 10 0 in-vitro BAAEHO NCC(=O)N1CCCN(C(=O)C[NH3+])CC1 ZINC000013744771 181348337 /nfs/dbraw/zinc/34/83/37/181348337.db2.gz BEKYRSXGOFLCKM-UHFFFAOYSA-N 1 3 214.269 -2.035 10 0 BAAEHO C[C@H](O)C[NH2+]CC[C@@H]1NC[C@H](O)[C@@H]1O ZINC000013859307 387596457 /nfs/dbraw/zinc/59/64/57/387596457.db2.gz QODUHZPNZZCCNF-XSPKLOCKSA-N 1 3 204.270 -1.960 10 0 BAAEHO CC[C@@H](O)C[NH2+]CC[C@@H]1NC[C@H](O)[C@@H]1O ZINC000013859308 386581479 /nfs/dbraw/zinc/58/14/79/386581479.db2.gz JPZNEEPYOBIOSV-XFWSIPNHSA-N 1 3 218.297 -1.569 10 0 BAAEHO CC[C@@H](O)CNCC[C@@H]1[NH2+]C[C@H](O)[C@@H]1O ZINC000013859308 386581471 /nfs/dbraw/zinc/58/14/71/386581471.db2.gz JPZNEEPYOBIOSV-XFWSIPNHSA-N 1 3 218.297 -1.569 10 0 BAAEHO CC[C@H](O)C[NH2+]CC[C@@H]1NC[C@H](O)[C@@H]1O ZINC000013859309 386581902 /nfs/dbraw/zinc/58/19/02/386581902.db2.gz JPZNEEPYOBIOSV-AATLWQCWSA-N 1 3 218.297 -1.569 10 0 BAAEHO CC[C@H](O)CNCC[C@@H]1[NH2+]C[C@H](O)[C@@H]1O ZINC000013859309 386581897 /nfs/dbraw/zinc/58/18/97/386581897.db2.gz JPZNEEPYOBIOSV-AATLWQCWSA-N 1 3 218.297 -1.569 10 0 BAAEHO OCCCCNCC[C@H]1[NH2+]C[C@@H](O)[C@H]1O ZINC000013859321 387597230 /nfs/dbraw/zinc/59/72/30/387597230.db2.gz QZJGCVLCUAFLHL-BBBLOLIVSA-N 1 3 218.297 -1.568 10 0 BAAEHO OCCCC[NH2+]CC[C@H]1NC[C@@H](O)[C@H]1O ZINC000013859321 387597225 /nfs/dbraw/zinc/59/72/25/387597225.db2.gz QZJGCVLCUAFLHL-BBBLOLIVSA-N 1 3 218.297 -1.568 10 0 BAAEHO CN1CCC(C(N)=O)(N2CC[NH2+]CC2)CC1 ZINC000037945748 538964485 /nfs/dbraw/zinc/96/44/85/538964485.db2.gz DUFYKIXOQYECQT-UHFFFAOYSA-N 1 3 226.324 -1.159 10 0 BAAEHO NC(=O)[C@]1(N2CC[NH2+]CC2)CN2CCC1CC2 ZINC000037945798 181285002 /nfs/dbraw/zinc/28/50/02/181285002.db2.gz NFLSMUMGBZCNGP-LBPRGKRZSA-N 1 3 238.335 -1.159 10 0 BAAEHO NC(=O)[C@@]1(N2CC[NH2+]CC2)CN2CCC1CC2 ZINC000037945799 181276263 /nfs/dbraw/zinc/27/62/63/181276263.db2.gz NFLSMUMGBZCNGP-GFCCVEGCSA-N 1 3 238.335 -1.159 10 0 BAAEHO CN1CCN(C[C@H](O)CN2CC[NH2+]CC2)CC1 ZINC000040174754 173085252 /nfs/dbraw/zinc/08/52/52/173085252.db2.gz ZIFIWBGBDQHPHC-GFCCVEGCSA-N 1 3 242.367 -1.500 10 0 BAAEHO CN1CCN(C[C@@H](O)CN2CC[NH2+]CC2)CC1 ZINC000040174756 173084188 /nfs/dbraw/zinc/08/41/88/173084188.db2.gz ZIFIWBGBDQHPHC-LBPRGKRZSA-N 1 3 242.367 -1.500 10 0 BAAEHO CN1CCCN(CC(=O)NCC[NH3+])CC1 ZINC000040605552 173015272 /nfs/dbraw/zinc/01/52/72/173015272.db2.gz BGNZXBAIPGDKKV-UHFFFAOYSA-N 1 3 214.313 -1.301 10 0 BAAEHO NC(=O)C1(N2CCNCC2)CC[NH2+]CC1 ZINC000040695218 181213982 /nfs/dbraw/zinc/21/39/82/181213982.db2.gz NSCXUHNPKVSQNA-UHFFFAOYSA-N 1 3 212.297 -1.501 10 0 BAAEHO NC(=[NH2+])NCCCN1C[C@H](O)[C@H](O)[C@H]1CO ZINC000040979548 181190149 /nfs/dbraw/zinc/19/01/49/181190149.db2.gz SRVFEOTUDNUOFZ-GJMOJQLCSA-N 1 3 232.284 -2.742 10 0 BAAEHO C[C@@H]1CC[C@H](C(N)=O)CN1CC(=O)NCC[NH3+] ZINC000042428278 176222295 /nfs/dbraw/zinc/22/22/95/176222295.db2.gz BJUISMDWOBDBLX-BDAKNGLRSA-N 1 3 242.323 -1.353 10 0 BAAEHO C[C@H]1CC[C@H](C(N)=O)CN1CC(=O)NCC[NH3+] ZINC000042428279 177198459 /nfs/dbraw/zinc/19/84/59/177198459.db2.gz BJUISMDWOBDBLX-IUCAKERBSA-N 1 3 242.323 -1.353 10 0 BAAEHO C[C@@H]1CC[C@@H](C(N)=O)CN1CC(=O)NCC[NH3+] ZINC000042428280 176196774 /nfs/dbraw/zinc/19/67/74/176196774.db2.gz BJUISMDWOBDBLX-RKDXNWHRSA-N 1 3 242.323 -1.353 10 0 BAAEHO C[C@H]1CC[C@@H](C(N)=O)CN1CC(=O)NCC[NH3+] ZINC000042428281 177182289 /nfs/dbraw/zinc/18/22/89/177182289.db2.gz BJUISMDWOBDBLX-DTWKUNHWSA-N 1 3 242.323 -1.353 10 0 BAAEHO CN1CC[C@H](NC(=O)CN2CC[NH2+]CC2)C1 ZINC000042549088 173151094 /nfs/dbraw/zinc/15/10/94/173151094.db2.gz SLOYSUGKPCAMPO-JTQLQIEISA-N 1 3 226.324 -1.288 10 0 BAAEHO CN1CC[C@@H](NC(=O)CN2CC[NH2+]CC2)C1 ZINC000042549091 173122720 /nfs/dbraw/zinc/12/27/20/173122720.db2.gz SLOYSUGKPCAMPO-SNVBAGLBSA-N 1 3 226.324 -1.288 10 0 BAAEHO C[N@H+]1CCCN(C[C@@](C)(N)C(N)=O)CC1 ZINC000045232497 173015707 /nfs/dbraw/zinc/01/57/07/173015707.db2.gz XAJNUTFVGVIGMY-SNVBAGLBSA-N 1 3 214.313 -1.173 10 0 BAAEHO C[N@@H+]1CCCN(C[C@@](C)(N)C(N)=O)CC1 ZINC000045232497 173015704 /nfs/dbraw/zinc/01/57/04/173015704.db2.gz XAJNUTFVGVIGMY-SNVBAGLBSA-N 1 3 214.313 -1.173 10 0 BAAEHO C[N@H+]1CCCN(C[C@](C)(N)C(N)=O)CC1 ZINC000045232499 173017224 /nfs/dbraw/zinc/01/72/24/173017224.db2.gz XAJNUTFVGVIGMY-JTQLQIEISA-N 1 3 214.313 -1.173 10 0 BAAEHO C[N@@H+]1CCCN(C[C@](C)(N)C(N)=O)CC1 ZINC000045232499 173017222 /nfs/dbraw/zinc/01/72/22/173017222.db2.gz XAJNUTFVGVIGMY-JTQLQIEISA-N 1 3 214.313 -1.173 10 0 BAAEHO CN1CCC[N@@H+](C[C@H](N)C(N)=O)CC1 ZINC000045380260 173017556 /nfs/dbraw/zinc/01/75/56/173017556.db2.gz ZAKIZRAVUJJPBT-QMMMGPOBSA-N 1 3 200.286 -1.564 10 0 BAAEHO CN1CCC[N@H+](C[C@H](N)C(N)=O)CC1 ZINC000045380260 173017553 /nfs/dbraw/zinc/01/75/53/173017553.db2.gz ZAKIZRAVUJJPBT-QMMMGPOBSA-N 1 3 200.286 -1.564 10 0 BAAEHO CC(C)[C@@H](CN(C)C)NC(=O)C(=O)NCC[NH3+] ZINC000049192237 167394895 /nfs/dbraw/zinc/39/48/95/167394895.db2.gz YDGOCVIEKJJYRX-SECBINFHSA-N 1 3 244.339 -1.236 10 0 BAAEHO CC(C)[C@H](CN(C)C)NC(=O)C(=O)NCC[NH3+] ZINC000049192240 187269916 /nfs/dbraw/zinc/26/99/16/187269916.db2.gz YDGOCVIEKJJYRX-VIFPVBQESA-N 1 3 244.339 -1.236 10 0 BAAEHO [NH3+]CCNC(=O)C(=O)N[C@@H]1CCN2CCC[C@H]12 ZINC000049562974 181392973 /nfs/dbraw/zinc/39/29/73/181392973.db2.gz FFWTZNQYDIBGHC-RKDXNWHRSA-N 1 3 240.307 -1.586 10 0 BAAEHO [NH3+]CCNC(=O)C(=O)N[C@@H]1CCN2CCC[C@@H]12 ZINC000049562975 181392697 /nfs/dbraw/zinc/39/26/97/181392697.db2.gz FFWTZNQYDIBGHC-BDAKNGLRSA-N 1 3 240.307 -1.586 10 0 BAAEHO [NH3+]CCNC(=O)C(=O)N[C@H]1CCN2CCC[C@H]12 ZINC000049562976 181393466 /nfs/dbraw/zinc/39/34/66/181393466.db2.gz FFWTZNQYDIBGHC-DTWKUNHWSA-N 1 3 240.307 -1.586 10 0 BAAEHO [NH3+]CCNC(=O)C(=O)N[C@H]1CCN2CCC[C@@H]12 ZINC000049562977 181392798 /nfs/dbraw/zinc/39/27/98/181392798.db2.gz FFWTZNQYDIBGHC-IUCAKERBSA-N 1 3 240.307 -1.586 10 0 BAAEHO CN1CCN(CCn2cc(C[NH3+])nn2)CC1 ZINC000052379427 173081121 /nfs/dbraw/zinc/08/11/21/173081121.db2.gz SVPLKFVCTNOOFE-UHFFFAOYSA-N 1 3 224.312 -1.016 10 0 BAAEHO CN1CCC[C@@H]([N@@H+](C)C[C@H](N)C(N)=O)C1 ZINC000053248376 187304230 /nfs/dbraw/zinc/30/42/30/187304230.db2.gz WXACXDAVSLOXPY-BDAKNGLRSA-N 1 3 214.313 -1.175 10 0 BAAEHO CN1CCC[C@@H]([N@H+](C)C[C@H](N)C(N)=O)C1 ZINC000053248376 187304229 /nfs/dbraw/zinc/30/42/29/187304229.db2.gz WXACXDAVSLOXPY-BDAKNGLRSA-N 1 3 214.313 -1.175 10 0 BAAEHO C[NH2+]C[C@H](O)CN1CCN(CCN(C)C)CC1 ZINC000061643287 173376742 /nfs/dbraw/zinc/37/67/42/173376742.db2.gz KAGZEMNPUBTZDW-LBPRGKRZSA-N 1 3 244.383 -1.254 10 0 BAAEHO C[NH2+]C[C@@H](O)CN1CCN(CCN(C)C)CC1 ZINC000061643288 173365207 /nfs/dbraw/zinc/36/52/07/173365207.db2.gz KAGZEMNPUBTZDW-GFCCVEGCSA-N 1 3 244.383 -1.254 10 0 BAAEHO CN1CC[C@@](C(N)=O)(N2CCC[NH2+]CC2)C1 ZINC000061991008 173136711 /nfs/dbraw/zinc/13/67/11/173136711.db2.gz HHJFBSWPAOYAEY-LLVKDONJSA-N 1 3 226.324 -1.159 10 0 BAAEHO CN1CC[C@](C(N)=O)(N2CCC[NH2+]CC2)C1 ZINC000061991009 173163571 /nfs/dbraw/zinc/16/35/71/173163571.db2.gz HHJFBSWPAOYAEY-NSHDSACASA-N 1 3 226.324 -1.159 10 0 BAAEHO CN1CC[C@@](C(N)=O)(N2CC[NH2+]CC2)C1 ZINC000061991048 173135342 /nfs/dbraw/zinc/13/53/42/173135342.db2.gz CBPJWHCHJBUMJH-SNVBAGLBSA-N 1 3 212.297 -1.549 10 0 BAAEHO CN1CC[C@](C(N)=O)(N2CC[NH2+]CC2)C1 ZINC000061991049 173162966 /nfs/dbraw/zinc/16/29/66/173162966.db2.gz CBPJWHCHJBUMJH-JTQLQIEISA-N 1 3 212.297 -1.549 10 0 BAAEHO C[N@H+]1CCCN(CC[C@H](N)C(N)=O)CC1 ZINC000062444200 173013308 /nfs/dbraw/zinc/01/33/08/173013308.db2.gz SOGHYZCJIAHXCQ-VIFPVBQESA-N 1 3 214.313 -1.173 10 0 BAAEHO C[N@@H+]1CCCN(CC[C@H](N)C(N)=O)CC1 ZINC000062444200 173013307 /nfs/dbraw/zinc/01/33/07/173013307.db2.gz SOGHYZCJIAHXCQ-VIFPVBQESA-N 1 3 214.313 -1.173 10 0 BAAEHO CN1CCC[N@@H+](CC[C@H](N)C(N)=O)CC1 ZINC000062444200 173013304 /nfs/dbraw/zinc/01/33/04/173013304.db2.gz SOGHYZCJIAHXCQ-VIFPVBQESA-N 1 3 214.313 -1.173 10 0 BAAEHO CN1CCC[N@H+](CC[C@H](N)C(N)=O)CC1 ZINC000062444200 173013303 /nfs/dbraw/zinc/01/33/03/173013303.db2.gz SOGHYZCJIAHXCQ-VIFPVBQESA-N 1 3 214.313 -1.173 10 0 BAAEHO O=C(N[C@@H]1CC[N@H+]2CCC[C@H]12)[C@@H]1CNCCN1 ZINC000062813156 182302677 /nfs/dbraw/zinc/30/26/77/182302677.db2.gz JJBBVMCCBVUONH-OUAUKWLOSA-N 1 3 238.335 -1.099 10 0 BAAEHO O=C(N[C@@H]1CC[N@@H+]2CCC[C@H]12)[C@@H]1CNCCN1 ZINC000062813156 182302675 /nfs/dbraw/zinc/30/26/75/182302675.db2.gz JJBBVMCCBVUONH-OUAUKWLOSA-N 1 3 238.335 -1.099 10 0 BAAEHO O=C(N[C@@H]1CC[N@H+]2CCC[C@@H]12)[C@@H]1CNCCN1 ZINC000062813157 182303218 /nfs/dbraw/zinc/30/32/18/182303218.db2.gz JJBBVMCCBVUONH-VWYCJHECSA-N 1 3 238.335 -1.099 10 0 BAAEHO O=C(N[C@@H]1CC[N@@H+]2CCC[C@@H]12)[C@@H]1CNCCN1 ZINC000062813157 182303216 /nfs/dbraw/zinc/30/32/16/182303216.db2.gz JJBBVMCCBVUONH-VWYCJHECSA-N 1 3 238.335 -1.099 10 0 BAAEHO O=C(N[C@H]1CC[N@H+]2CCC[C@@H]12)[C@@H]1CNCCN1 ZINC000062813159 182335565 /nfs/dbraw/zinc/33/55/65/182335565.db2.gz JJBBVMCCBVUONH-DCAQKATOSA-N 1 3 238.335 -1.099 10 0 BAAEHO O=C(N[C@H]1CC[N@@H+]2CCC[C@@H]12)[C@@H]1CNCCN1 ZINC000062813159 182335563 /nfs/dbraw/zinc/33/55/63/182335563.db2.gz JJBBVMCCBVUONH-DCAQKATOSA-N 1 3 238.335 -1.099 10 0 BAAEHO COCCN(C)CCNC(=O)[C@@H]1C[NH2+]CCN1 ZINC000062813584 174277254 /nfs/dbraw/zinc/27/72/54/174277254.db2.gz FDWQYTQPMNVIMP-JTQLQIEISA-N 1 3 244.339 -1.758 10 0 BAAEHO O[C@@]1(CNCCc2c[nH]cn2)C[NH2+]CCOC1 ZINC000077505939 183216866 /nfs/dbraw/zinc/21/68/66/183216866.db2.gz FLJPDXKDLLMRNN-NSHDSACASA-N 1 3 240.307 -1.107 10 0 BAAEHO O[C@]1(CNCCc2c[nH]cn2)C[NH2+]CCOC1 ZINC000077505940 183251391 /nfs/dbraw/zinc/25/13/91/183251391.db2.gz FLJPDXKDLLMRNN-LLVKDONJSA-N 1 3 240.307 -1.107 10 0 BAAEHO C[N@H+]1CC[C@](N)(C(=O)N2CCNCC2)C1 ZINC000082641987 487703747 /nfs/dbraw/zinc/70/37/47/487703747.db2.gz TXYUHTNRAZACIF-SNVBAGLBSA-N 1 3 212.297 -1.549 10 0 BAAEHO C[N@@H+]1CC[C@](N)(C(=O)N2CCNCC2)C1 ZINC000082641987 487703744 /nfs/dbraw/zinc/70/37/44/487703744.db2.gz TXYUHTNRAZACIF-SNVBAGLBSA-N 1 3 212.297 -1.549 10 0 BAAEHO C[N@H+]1CC[C@@](N)(C(=O)N2CCNCC2)C1 ZINC000082641988 487703702 /nfs/dbraw/zinc/70/37/02/487703702.db2.gz TXYUHTNRAZACIF-JTQLQIEISA-N 1 3 212.297 -1.549 10 0 BAAEHO C[N@@H+]1CC[C@@](N)(C(=O)N2CCNCC2)C1 ZINC000082641988 487703699 /nfs/dbraw/zinc/70/36/99/487703699.db2.gz TXYUHTNRAZACIF-JTQLQIEISA-N 1 3 212.297 -1.549 10 0 BAAEHO NC(=O)[C@@]1(N2CCNCC2)CCC[NH2+]C1 ZINC000086161461 538552571 /nfs/dbraw/zinc/55/25/71/538552571.db2.gz IIQONSAFBZCFFU-SNVBAGLBSA-N 1 3 212.297 -1.501 10 0 BAAEHO NC(=O)[C@]1(N2CCNCC2)CCC[NH2+]C1 ZINC000086161462 538552004 /nfs/dbraw/zinc/55/20/04/538552004.db2.gz IIQONSAFBZCFFU-JTQLQIEISA-N 1 3 212.297 -1.501 10 0 BAAEHO NC[C@H]1CCC[N@H+]1CCC(=O)NC(N)=O ZINC000133232343 384229604 /nfs/dbraw/zinc/22/96/04/384229604.db2.gz NDWIZFNVFWPFCZ-SSDOTTSWSA-N 1 3 214.269 -1.006 10 0 BAAEHO NC[C@H]1CCC[N@@H+]1CCC(=O)NC(N)=O ZINC000133232343 384229601 /nfs/dbraw/zinc/22/96/01/384229601.db2.gz NDWIZFNVFWPFCZ-SSDOTTSWSA-N 1 3 214.269 -1.006 10 0 BAAEHO NC[C@@H]1CCC[N@H+]1CCC(=O)NC(N)=O ZINC000133232521 384230084 /nfs/dbraw/zinc/23/00/84/384230084.db2.gz NDWIZFNVFWPFCZ-ZETCQYMHSA-N 1 3 214.269 -1.006 10 0 BAAEHO NC[C@@H]1CCC[N@@H+]1CCC(=O)NC(N)=O ZINC000133232521 384230082 /nfs/dbraw/zinc/23/00/82/384230082.db2.gz NDWIZFNVFWPFCZ-ZETCQYMHSA-N 1 3 214.269 -1.006 10 0 BAAEHO CN(C)C(=O)[C@@H](N)CCCNC(N)=[NH2+] ZINC000136715155 345818960 /nfs/dbraw/zinc/81/89/60/345818960.db2.gz MHLWCHJULZWDEK-LURJTMIESA-N 1 3 201.274 -1.545 10 0 BAAEHO CC(C(=O)N1CC[C@@H]([NH3+])C1)S(C)(=O)=O ZINC000158340916 398332278 /nfs/dbraw/zinc/33/22/78/398332278.db2.gz BSOIALXULJCYFU-NKWVEPMBSA-N 1 3 220.294 -1.021 10 0 BAAEHO CC(C(=O)N1CC[C@@H]([NH3+])C1)S(C)(=O)=O ZINC000158341067 398332268 /nfs/dbraw/zinc/33/22/68/398332268.db2.gz BSOIALXULJCYFU-RNFRBKRXSA-N 1 3 220.294 -1.021 10 0 BAAEHO CC(C(=O)N[C@@H]1CC[NH2+]C1)S(C)(=O)=O ZINC000158394493 344639502 /nfs/dbraw/zinc/63/95/02/344639502.db2.gz DKRCURNFMNLKSO-NKWVEPMBSA-N 1 3 220.294 -1.102 10 0 BAAEHO CC(C(=O)N[C@@H]1CC[NH2+]C1)S(C)(=O)=O ZINC000158394634 344639672 /nfs/dbraw/zinc/63/96/72/344639672.db2.gz DKRCURNFMNLKSO-RNFRBKRXSA-N 1 3 220.294 -1.102 10 0 BAAEHO CC(C(=O)N[C@H]1CC[NH2+]C1)S(C)(=O)=O ZINC000158394779 344639688 /nfs/dbraw/zinc/63/96/88/344639688.db2.gz DKRCURNFMNLKSO-BQBZGAKWSA-N 1 3 220.294 -1.102 10 0 BAAEHO CC(C(=O)N[C@H]1CC[NH2+]C1)S(C)(=O)=O ZINC000158394924 344639611 /nfs/dbraw/zinc/63/96/11/344639611.db2.gz DKRCURNFMNLKSO-RQJHMYQMSA-N 1 3 220.294 -1.102 10 0 BAAEHO CC(C(=O)N(C)C1C[NH2+]C1)S(C)(=O)=O ZINC000167814266 134154172 /nfs/dbraw/zinc/15/41/72/134154172.db2.gz BVSDYFPXVVDXPR-LURJTMIESA-N 1 3 220.294 -1.150 10 0 BAAEHO CC(C(=O)N(C)C1C[NH2+]C1)S(C)(=O)=O ZINC000167814376 134154119 /nfs/dbraw/zinc/15/41/19/134154119.db2.gz BVSDYFPXVVDXPR-ZCFIWIBFSA-N 1 3 220.294 -1.150 10 0 BAAEHO CN(C)CCN1C(=O)[C@@H]2C[NH2+]C[C@H]2C1=O ZINC000207574625 256512491 /nfs/dbraw/zinc/51/24/91/256512491.db2.gz ZOZSDRXQGPJKJR-HTQZYQBOSA-N 1 3 211.265 -1.248 10 0 BAAEHO C[C@@H]1C[N@@H+](C[C@@](C)(N)C(N)=O)CCN1C ZINC000216619510 371779329 /nfs/dbraw/zinc/77/93/29/371779329.db2.gz KWNUVDILDRVGSA-PSASIEDQSA-N 1 3 214.313 -1.175 10 0 BAAEHO C[C@@H]1C[N@H+](C[C@@](C)(N)C(N)=O)CCN1C ZINC000216619510 371779320 /nfs/dbraw/zinc/77/93/20/371779320.db2.gz KWNUVDILDRVGSA-PSASIEDQSA-N 1 3 214.313 -1.175 10 0 BAAEHO C[C@H]1C[N@@H+](C[C@@](C)(N)C(N)=O)CCN1C ZINC000216619557 342807825 /nfs/dbraw/zinc/80/78/25/342807825.db2.gz KWNUVDILDRVGSA-WCBMZHEXSA-N 1 3 214.313 -1.175 10 0 BAAEHO C[C@H]1C[N@H+](C[C@@](C)(N)C(N)=O)CCN1C ZINC000216619557 342807823 /nfs/dbraw/zinc/80/78/23/342807823.db2.gz KWNUVDILDRVGSA-WCBMZHEXSA-N 1 3 214.313 -1.175 10 0 BAAEHO CCN1CCN(CCNC(=O)C[NH3+])CC1 ZINC000229009767 521681934 /nfs/dbraw/zinc/68/19/34/521681934.db2.gz JKKMIFBXIPLBRA-UHFFFAOYSA-N 1 3 214.313 -1.301 10 0 BAAEHO CN(C)CCn1cc(C[NH3+])c(=O)[nH]c1=O ZINC000257882828 385507287 /nfs/dbraw/zinc/50/72/87/385507287.db2.gz KAEFVLJCQYHPQB-UHFFFAOYSA-N 1 3 212.253 -1.031 10 0 BAAEHO C[NH2+][C@H](C)CNS(=O)(=O)N1CCNCC1 ZINC000257960030 634529382 /nfs/dbraw/zinc/52/93/82/634529382.db2.gz NBKKWGINWYARKE-MRVPVSSYSA-N 1 3 236.341 -1.666 10 0 BAAEHO C[NH2+][C@@H](C)CNS(=O)(=O)N1CCNCC1 ZINC000257960031 634529878 /nfs/dbraw/zinc/52/98/78/634529878.db2.gz NBKKWGINWYARKE-QMMMGPOBSA-N 1 3 236.341 -1.666 10 0 BAAEHO CO[C@H](CN)C(=O)N1CC[C@@H]([NH3+])[C@H]1C ZINC000261537338 536556416 /nfs/dbraw/zinc/55/64/16/536556416.db2.gz VIFVVJOXRIFUEK-BWZBUEFSSA-N 1 3 201.270 -1.092 10 0 BAAEHO CO[C@H](CN)C(=O)N1CC[C@H]([NH3+])[C@H]1C ZINC000261537339 536556612 /nfs/dbraw/zinc/55/66/12/536556612.db2.gz VIFVVJOXRIFUEK-GJMOJQLCSA-N 1 3 201.270 -1.092 10 0 BAAEHO CO[C@H](CN)C(=O)N1CC[C@@H]([NH3+])[C@@H]1C ZINC000261537340 536556715 /nfs/dbraw/zinc/55/67/15/536556715.db2.gz VIFVVJOXRIFUEK-XLPZGREQSA-N 1 3 201.270 -1.092 10 0 BAAEHO COCCNCCNC(=O)C1C[NH2+]C1 ZINC000261538322 135175614 /nfs/dbraw/zinc/17/56/14/135175614.db2.gz XSKSHRDFGPEVGW-UHFFFAOYSA-N 1 3 201.270 -1.442 10 0 BAAEHO CN(C(=O)CCOC1CNC1)C1C[NH2+]C1 ZINC000261558163 135198618 /nfs/dbraw/zinc/19/86/18/135198618.db2.gz XYBHFLOLDWIOIW-UHFFFAOYSA-N 1 3 213.281 -1.205 10 0 BAAEHO C[C@@H]1[C@@H]([NH3+])CCN1C(=O)COC1CNC1 ZINC000261566443 135208597 /nfs/dbraw/zinc/20/85/97/135208597.db2.gz DOXCGXWFCDUCTN-APPZFPTMSA-N 1 3 213.281 -1.077 10 0 BAAEHO C[C@H]1[C@@H]([NH3+])CCN1C(=O)COC1CNC1 ZINC000261566444 135208509 /nfs/dbraw/zinc/20/85/09/135208509.db2.gz DOXCGXWFCDUCTN-CBAPKCEASA-N 1 3 213.281 -1.077 10 0 BAAEHO C[C@H]1[C@H]([NH3+])CCN1C(=O)COC1CNC1 ZINC000261566445 135208468 /nfs/dbraw/zinc/20/84/68/135208468.db2.gz DOXCGXWFCDUCTN-IONNQARKSA-N 1 3 213.281 -1.077 10 0 BAAEHO C[C@@H]1[C@H]([NH3+])CCN1C(=O)COC1CNC1 ZINC000261566446 135208843 /nfs/dbraw/zinc/20/88/43/135208843.db2.gz DOXCGXWFCDUCTN-VXNVDRBHSA-N 1 3 213.281 -1.077 10 0 BAAEHO CC(C)(N)C(=O)N1CCO[C@H](C[NH3+])C1 ZINC000307156125 351507439 /nfs/dbraw/zinc/50/74/39/351507439.db2.gz FOIBMRIDUWLBKH-SSDOTTSWSA-N 1 3 201.270 -1.090 10 0 BAAEHO CC(C)(N)C(=O)N1CCO[C@@H](C[NH3+])C1 ZINC000307156128 351507685 /nfs/dbraw/zinc/50/76/85/351507685.db2.gz FOIBMRIDUWLBKH-ZETCQYMHSA-N 1 3 201.270 -1.090 10 0 BAAEHO [NH3+][C@H]1CCCN(C(=O)CN2CCNCC2)C1 ZINC000309253971 397854983 /nfs/dbraw/zinc/85/49/83/397854983.db2.gz ROFOSRVKQMHUIV-JTQLQIEISA-N 1 3 226.324 -1.159 10 0 BAAEHO CC[C@H](N)C(=O)N1CCO[C@@H]2C[NH2+]C[C@@H]21 ZINC000309510026 350685799 /nfs/dbraw/zinc/68/57/99/350685799.db2.gz XBHITVJKMKYDBE-XHNCKOQMSA-N 1 3 213.281 -1.077 10 0 BAAEHO COCCNCCNC(=O)[C@@H]1CC[NH2+]C1 ZINC000309625471 342760489 /nfs/dbraw/zinc/76/04/89/342760489.db2.gz IYEPDVYNQXTAHV-SECBINFHSA-N 1 3 215.297 -1.052 10 0 BAAEHO COCCNCCNC(=O)[C@H]1CC[NH2+]C1 ZINC000309625472 342760696 /nfs/dbraw/zinc/76/06/96/342760696.db2.gz IYEPDVYNQXTAHV-VIFPVBQESA-N 1 3 215.297 -1.052 10 0 BAAEHO CO[C@@H](CN)C(=O)N1C[C@@H](F)C[C@H]1C[NH3+] ZINC000378678866 712357769 /nfs/dbraw/zinc/35/77/69/712357769.db2.gz SPISFHJIPYIVOC-FXQIFTODSA-N 1 3 219.260 -1.142 10 0 BAAEHO C[NH2+][C@H](C)CNC(=O)CNCCOC ZINC000379927031 398177390 /nfs/dbraw/zinc/17/73/90/398177390.db2.gz LZGJXNYZSBSFET-MRVPVSSYSA-N 1 3 203.286 -1.054 10 0 BAAEHO C[NH2+][C@@H](C)CNC(=O)CNCCOC ZINC000379927037 398242962 /nfs/dbraw/zinc/24/29/62/398242962.db2.gz LZGJXNYZSBSFET-QMMMGPOBSA-N 1 3 203.286 -1.054 10 0 BAAEHO CO[C@@H](CN)C(=O)N1CCC[C@H]([NH3+])C1 ZINC000380313725 712873624 /nfs/dbraw/zinc/87/36/24/712873624.db2.gz IAMZMZCTYCJBIP-YUMQZZPRSA-N 1 3 201.270 -1.090 10 0 BAAEHO CCC[C@H](N)C(=O)NC[C@@H]1C[NH2+]C[C@@H]1O ZINC000381281344 398247253 /nfs/dbraw/zinc/24/72/53/398247253.db2.gz YHMQUOXHADAGRY-CIUDSAMLSA-N 1 3 215.297 -1.190 10 0 BAAEHO CCC[C@H](N)C(=O)NC[C@H]1C[NH2+]C[C@H]1O ZINC000381281346 398247212 /nfs/dbraw/zinc/24/72/12/398247212.db2.gz YHMQUOXHADAGRY-HRDYMLBCSA-N 1 3 215.297 -1.190 10 0 BAAEHO CCC[C@H](N)C(=O)NC[C@H]1C[NH2+]C[C@@H]1O ZINC000381281347 398247111 /nfs/dbraw/zinc/24/71/11/398247111.db2.gz YHMQUOXHADAGRY-VGMNWLOBSA-N 1 3 215.297 -1.190 10 0 BAAEHO CCC[C@H](N)C(=O)NC[C@@H]1C[NH2+]C[C@H]1O ZINC000381281349 398247236 /nfs/dbraw/zinc/24/72/36/398247236.db2.gz YHMQUOXHADAGRY-XHNCKOQMSA-N 1 3 215.297 -1.190 10 0 BAAEHO CC[C@@H](N)C(=O)N1CCO[C@@H]2C[NH2+]C[C@@H]21 ZINC000381339525 367382924 /nfs/dbraw/zinc/38/29/24/367382924.db2.gz XBHITVJKMKYDBE-HRDYMLBCSA-N 1 3 213.281 -1.077 10 0 BAAEHO O=C(CNC1CC1)NC[C@H]1C[NH2+]C[C@@H]1O ZINC000381614753 398266870 /nfs/dbraw/zinc/26/68/70/398266870.db2.gz UNNWGNLHQPTBGT-APPZFPTMSA-N 1 3 213.281 -1.565 10 0 BAAEHO O=C(CNC1CC1)NC[C@@H]1C[NH2+]C[C@@H]1O ZINC000381614755 398266903 /nfs/dbraw/zinc/26/69/03/398266903.db2.gz UNNWGNLHQPTBGT-CBAPKCEASA-N 1 3 213.281 -1.565 10 0 BAAEHO O=C(CNC1CC1)NC[C@@H]1C[NH2+]C[C@H]1O ZINC000381614757 398266805 /nfs/dbraw/zinc/26/68/05/398266805.db2.gz UNNWGNLHQPTBGT-IONNQARKSA-N 1 3 213.281 -1.565 10 0 BAAEHO O=C(CNC1CC1)NC[C@H]1C[NH2+]C[C@H]1O ZINC000381614758 398266759 /nfs/dbraw/zinc/26/67/59/398266759.db2.gz UNNWGNLHQPTBGT-VXNVDRBHSA-N 1 3 213.281 -1.565 10 0 BAAEHO [NH3+]CCNCCNCCNCC[NH2+]CC(=O)[O-] ZINC000575431925 388456693 /nfs/dbraw/zinc/45/66/93/388456693.db2.gz SWFBCIUWBMJFQL-UHFFFAOYSA-N 1 3 247.343 -2.612 10 0 BAAEHO CNCC(=O)NCCCCCNC(=O)C[NH2+]C ZINC000616580898 349262506 /nfs/dbraw/zinc/26/25/06/349262506.db2.gz KYMTZQHQVKZVAY-UHFFFAOYSA-N 1 3 244.339 -1.172 10 0 BAAEHO Nc1cc([C@@H]2CNCCN2CC[NH3+])[nH]n1 ZINC000616635274 411287838 /nfs/dbraw/zinc/28/78/38/411287838.db2.gz BOWCKTFQXZTUKI-QMMMGPOBSA-N 1 3 210.285 -1.103 10 0 BAAEHO Nc1cc([C@H]2CNCCN2CC[NH3+])[nH]n1 ZINC000616635526 411287795 /nfs/dbraw/zinc/28/77/95/411287795.db2.gz BOWCKTFQXZTUKI-MRVPVSSYSA-N 1 3 210.285 -1.103 10 0 BAAEHO Nc1n[nH]cc1[C@H]1CNCCN1CC[NH3+] ZINC000616636791 411287668 /nfs/dbraw/zinc/28/76/68/411287668.db2.gz OSMWZQATNDQPKN-MRVPVSSYSA-N 1 3 210.285 -1.103 10 0 BAAEHO CN(C)CCNC(=O)[C@@H]1C[NH2+]CCOC1 ZINC000643770489 385182972 /nfs/dbraw/zinc/18/29/72/385182972.db2.gz GGZUAJBFLHDWIE-SECBINFHSA-N 1 3 215.297 -1.100 10 0 BAAEHO CN(C)CCNC(=O)[C@H]1C[NH2+]CCOC1 ZINC000643770490 385184185 /nfs/dbraw/zinc/18/41/85/385184185.db2.gz GGZUAJBFLHDWIE-VIFPVBQESA-N 1 3 215.297 -1.100 10 0 BAAEHO CN(CCO)C[C@H]1OC(=O)CC12C[NH2+]C2 ZINC000675075668 538510021 /nfs/dbraw/zinc/51/00/21/538510021.db2.gz UBKQEWVJWQNOPD-MRVPVSSYSA-N 1 3 214.265 -1.184 10 0 BAAEHO CN(CCO)C[C@@H]1OC(=O)CC12C[NH2+]C2 ZINC000675075669 538509925 /nfs/dbraw/zinc/50/99/25/538509925.db2.gz UBKQEWVJWQNOPD-QMMMGPOBSA-N 1 3 214.265 -1.184 10 0 BAAEHO O=C1CC2(C[NH2+]C2)[C@@H](CN(CCO)CCO)O1 ZINC000675075951 538510253 /nfs/dbraw/zinc/51/02/53/538510253.db2.gz XQJKFGGNHBEWHF-SECBINFHSA-N 1 3 244.291 -1.822 10 0 BAAEHO O=C1CC2(C[NH2+]C2)[C@H](CN(CCO)CCO)O1 ZINC000675075952 538510780 /nfs/dbraw/zinc/51/07/80/538510780.db2.gz XQJKFGGNHBEWHF-VIFPVBQESA-N 1 3 244.291 -1.822 10 0 BAAEHO C[C@@H]1C[NH2+]CCN1CC[C@@H](N)C(N)=O ZINC000685946721 538887102 /nfs/dbraw/zinc/88/71/02/538887102.db2.gz MQNIJDBGSDZKPV-HTQZYQBOSA-N 1 3 200.286 -1.517 10 0 BAAEHO C[C@H]1C[NH2+]CCN1CC[C@@H](N)C(N)=O ZINC000685946729 538887111 /nfs/dbraw/zinc/88/71/11/538887111.db2.gz MQNIJDBGSDZKPV-JGVFFNPUSA-N 1 3 200.286 -1.517 10 0 BAAEHO C[C@@H]1C[NH2+]CCN1CC[C@H](N)C(N)=O ZINC000685946730 538887129 /nfs/dbraw/zinc/88/71/29/538887129.db2.gz MQNIJDBGSDZKPV-SFYZADRCSA-N 1 3 200.286 -1.517 10 0 BAAEHO C[C@H]1C[NH2+]CCN1CC[C@H](N)C(N)=O ZINC000685946733 538887153 /nfs/dbraw/zinc/88/71/53/538887153.db2.gz MQNIJDBGSDZKPV-YUMQZZPRSA-N 1 3 200.286 -1.517 10 0 BAAEHO CO[C@H](CN)C(=O)Nc1ccnn1C1C[NH2+]C1 ZINC000725258691 538078331 /nfs/dbraw/zinc/07/83/31/538078331.db2.gz XJELFQHHYQWHHV-MRVPVSSYSA-N 1 3 239.279 -1.060 10 0 BAAEHO CO[C@@H](CN)C(=O)Nc1ccnn1C1C[NH2+]C1 ZINC000725258692 538077119 /nfs/dbraw/zinc/07/71/19/538077119.db2.gz XJELFQHHYQWHHV-QMMMGPOBSA-N 1 3 239.279 -1.060 10 0 BAAEHO NCCS(=O)(=O)Nc1ccnn1C1C[NH2+]C1 ZINC000725259213 582798741 /nfs/dbraw/zinc/79/87/41/582798741.db2.gz ONYHEFGMGLCYCL-UHFFFAOYSA-N 1 3 245.308 -1.272 10 0 BAAEHO [NH3+]CCOCC(=O)Nc1ccnn1C1CNC1 ZINC000725259253 538079496 /nfs/dbraw/zinc/07/94/96/538079496.db2.gz SJBAXUAQGXMCRI-UHFFFAOYSA-N 1 3 239.279 -1.059 10 0 BAAEHO [NH3+]C[C@H](O)CC(=O)Nc1ccnn1C1CNC1 ZINC000725259886 538080861 /nfs/dbraw/zinc/08/08/61/538080861.db2.gz KNKJRGHORWKDJC-MRVPVSSYSA-N 1 3 239.279 -1.324 10 0 BAAEHO [NH3+]C[C@@H](O)CC(=O)Nc1ccnn1C1CNC1 ZINC000725259887 538080685 /nfs/dbraw/zinc/08/06/85/538080685.db2.gz KNKJRGHORWKDJC-QMMMGPOBSA-N 1 3 239.279 -1.324 10 0 BAAEHO