smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC[NH2+]C[C@@H](O)c1nnnn1C 687892870 571672350 /nfs/dbraw/zinc/67/23/50/571672350.db2.gz DVYIEAVKAJOZCK-RXMQYKEDSA-N 1 0 171.204 -1.147 10 0 AAAERO C[C@H](CC(N)=O)NC(=O)CC1C[NH2+]C1 158471540 571672597 /nfs/dbraw/zinc/67/25/97/571672597.db2.gz GMYGKNURZHLDLZ-ZCFIWIBFSA-N 1 0 199.254 -1.024 10 0 AAAERO CC[C@H](CO)N[C@@H](C[NH3+])C(=O)OC 300998914 571673971 /nfs/dbraw/zinc/67/39/71/571673971.db2.gz KIHJCBQWXLVHJI-RQJHMYQMSA-N 1 0 190.243 -1.153 10 0 AAAERO CC[C@@H](CO)N[C@H](C[NH3+])C(=O)OC 300998912 571673998 /nfs/dbraw/zinc/67/39/98/571673998.db2.gz KIHJCBQWXLVHJI-NKWVEPMBSA-N 1 0 190.243 -1.153 10 0 AAAERO CC[NH2+]C[C@H](O)c1nnnn1C 687892882 571674322 /nfs/dbraw/zinc/67/43/22/571674322.db2.gz DVYIEAVKAJOZCK-YFKPBYRVSA-N 1 0 171.204 -1.147 10 0 AAAERO CC[C@@H](CO)N[C@@H](C[NH3+])C(=O)OC 300998911 571674354 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234403385 571692890 /nfs/dbraw/zinc/69/28/90/571692890.db2.gz GCZJJDFLOSPPML-YFKPBYRVSA-N 1 0 188.231 -2.475 10 0 AAAERO C[N@@H+]1C[C@H](O)[C@H](O)[C@@H]1[C@H](O)CO 138774415 571692293 /nfs/dbraw/zinc/69/22/93/571692293.db2.gz RVHKEUIYGMIGOM-VZFHVOOUSA-N 1 0 177.200 -2.625 10 0 AAAERO C[NH2+][C@@H]1CCN(CCNC(C)=O)C1=O 70561350 571692330 /nfs/dbraw/zinc/69/23/30/571692330.db2.gz IMCCMSFVPJYFMH-MRVPVSSYSA-N 1 0 199.254 -1.057 10 0 AAAERO C[NH2+][C@H]1CCN(CC(=O)OC)C1=O 70560418 571692392 /nfs/dbraw/zinc/69/23/92/571692392.db2.gz RBAZWQDVIYYOEP-LURJTMIESA-N 1 0 186.211 -1.020 10 0 AAAERO CC[NH2+][C@@H]1CCN(CC(N)=O)C1=O 70560813 571692435 /nfs/dbraw/zinc/69/24/35/571692435.db2.gz OTJADXBXQKEVLM-ZCFIWIBFSA-N 1 0 185.227 -1.318 10 0 AAAERO COC[C@H](O)C[NH2+][C@H](C)C(N)=O 70558735 571692448 /nfs/dbraw/zinc/69/24/48/571692448.db2.gz YNKJWAZTUNSVEN-PHDIDXHHSA-N 1 0 176.216 -1.543 10 0 AAAERO C[NH2+][C@@H]1CCN(CC(=O)OC)C1=O 70560417 571692509 /nfs/dbraw/zinc/69/25/09/571692509.db2.gz 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C[C@@H](O)[C@H]1CNC(=O)[C@@H]1[NH3+] 104600690 573059410 /nfs/dbraw/zinc/05/94/10/573059410.db2.gz QLGHTSXSBXLXGK-UOWFLXDJSA-N 1 0 144.174 -1.560 10 0 AAAERO NC(=O)C1CN(CC[NH3+])C1 104601331 573059526 /nfs/dbraw/zinc/05/95/26/573059526.db2.gz NRAHHSKPZVQPRB-UHFFFAOYSA-N 1 0 143.190 -1.638 10 0 AAAERO C[C@@H]1C(=O)NCCN1C(N)=[NH2+] 82476130 573059760 /nfs/dbraw/zinc/05/97/60/573059760.db2.gz IPCALJRBSYIFSU-SCSAIBSYSA-N 1 0 156.189 -1.300 10 0 AAAERO CNC(=O)C[S@@](=O)[C@@H](C)C[NH3+] 88067297 573060059 /nfs/dbraw/zinc/06/00/59/573060059.db2.gz XOEFYIKINHFYKF-DYEAUMGKSA-N 1 0 178.257 -1.172 10 0 AAAERO O=C1CC(=O)NCCC[NH2+]CCCN1 114128440 573060063 /nfs/dbraw/zinc/06/00/63/573060063.db2.gz XTIFSXARBPHXSU-UHFFFAOYSA-N 1 0 199.254 -1.008 10 0 AAAERO C[C@H](C[NH3+])[S@](=O)CC(N)=O 88067484 573060208 /nfs/dbraw/zinc/06/02/08/573060208.db2.gz VBPSKFWVBARBTE-KNODYTOMSA-N 1 0 164.230 -1.432 10 0 AAAERO CN1CC[C@@H]([S@@](=O)CC[NH3+])C1=O 88062917 573060271 /nfs/dbraw/zinc/06/02/71/573060271.db2.gz NXCBJUZBUCIIFU-SREIQFSDSA-N 1 0 190.268 -1.076 10 0 AAAERO NC(=O)CC[S@@](=O)CC[NH3+] 88062778 573060280 /nfs/dbraw/zinc/06/02/80/573060280.db2.gz FKAFJTBELXFTSI-JTQLQIEISA-N 1 0 164.230 -1.431 10 0 AAAERO CC(=O)N1CC[C@H](C(=O)NCC[NH3+])C1 308844814 573060332 /nfs/dbraw/zinc/06/03/32/573060332.db2.gz OVDYEWZBQUZFAE-QMMMGPOBSA-N 1 0 199.254 -1.070 10 0 AAAERO C[C@H]1C(=O)NCCN1C1C[NH2+]C1 82475521 573060438 /nfs/dbraw/zinc/06/04/38/573060438.db2.gz WHLLNJQIFGACJT-LURJTMIESA-N 1 0 169.228 -1.222 10 0 AAAERO CN1CC[C@@H]([S@](=O)CC[NH3+])C1=O 88062919 573060473 /nfs/dbraw/zinc/06/04/73/573060473.db2.gz NXCBJUZBUCIIFU-INWYIAFRSA-N 1 0 190.268 -1.076 10 0 AAAERO C[C@H]([NH3+])C[S@@](=O)[C@@H](C)C(N)=O 88069126 573060498 /nfs/dbraw/zinc/06/04/98/573060498.db2.gz QRWMDUVVDCZICG-ANYMCVJYSA-N 1 0 178.257 -1.044 10 0 AAAERO CC(C)([NH3+])C[S@@](=O)CC(N)=O 88071113 573060610 /nfs/dbraw/zinc/06/06/10/573060610.db2.gz ODDFIQAMIHKHHS-LLVKDONJSA-N 1 0 178.257 -1.042 10 0 AAAERO C[C@@H]([NH3+])C[S@](=O)CC(N)=O 88069263 573060788 /nfs/dbraw/zinc/06/07/88/573060788.db2.gz YIYDFXBPZFUGQF-PHNJOPHVSA-N 1 0 164.230 -1.432 10 0 AAAERO C[C@H]([NH3+])C[S@@](=O)CC(N)=O 88069260 573060879 /nfs/dbraw/zinc/06/08/79/573060879.db2.gz YIYDFXBPZFUGQF-MFXDVPHUSA-N 1 0 164.230 -1.432 10 0 AAAERO CN1CC[C@H]([S@@](=O)CC[NH3+])C1=O 88062916 573060911 /nfs/dbraw/zinc/06/09/11/573060911.db2.gz NXCBJUZBUCIIFU-PWCHPLFNSA-N 1 0 190.268 -1.076 10 0 AAAERO C[C@@H]([NH3+])C[S@@](=O)CC(N)=O 88069261 573061109 /nfs/dbraw/zinc/06/11/09/573061109.db2.gz YIYDFXBPZFUGQF-KNODYTOMSA-N 1 0 164.230 -1.432 10 0 AAAERO N[C@@H]1[C@@H](O)C[NH2+][C@@H]1CO 104602316 573061297 /nfs/dbraw/zinc/06/12/97/573061297.db2.gz GGJZSCUHUFVDHI-WISUUJSJSA-N 1 0 132.163 -2.361 10 0 AAAERO C[C@@H](C[NH3+])[S@@](=O)CC(N)=O 88067481 573061250 /nfs/dbraw/zinc/06/12/50/573061250.db2.gz VBPSKFWVBARBTE-ZXPFJRLXSA-N 1 0 164.230 -1.432 10 0 AAAERO [NH3+]C1CCN(C(=O)[C@H](O)CO)CC1 114178728 573061746 /nfs/dbraw/zinc/06/17/46/573061746.db2.gz MTCIPLNCFLWQJC-SSDOTTSWSA-N 1 0 188.227 -1.711 10 0 AAAERO CNC(=O)C[S@@](=O)C[C@@H](C)[NH3+] 88069093 573061718 /nfs/dbraw/zinc/06/17/18/573061718.db2.gz USABBWKLBGXXHC-BLTYZCFWSA-N 1 0 178.257 -1.172 10 0 AAAERO C[C@@H](NC(=O)[C@H](C)[C@@H](C)[NH3+])C(N)=O 308242678 573061758 /nfs/dbraw/zinc/06/17/58/573061758.db2.gz ZNGBITWUMRYAMR-HSUXUTPPSA-N 1 0 187.243 -1.040 10 0 AAAERO [NH3+][C@@H]1CC[C@@H](O)NC1=O 114095710 573061761 /nfs/dbraw/zinc/06/17/61/573061761.db2.gz MNZZKKFBIKYMGP-QWWZWVQMSA-N 1 0 130.147 -1.458 10 0 AAAERO CC(=O)N1CC[C@@H](C(=O)NCC[NH3+])C1 308844812 573061818 /nfs/dbraw/zinc/06/18/18/573061818.db2.gz OVDYEWZBQUZFAE-MRVPVSSYSA-N 1 0 199.254 -1.070 10 0 AAAERO CNC(=[NH2+])N1CCNC(=O)[C@H]1C 82476146 573061896 /nfs/dbraw/zinc/06/18/96/573061896.db2.gz AXFZNYXXGWJSOE-RXMQYKEDSA-N 1 0 170.216 -1.039 10 0 AAAERO C[C@@H](C(N)=O)[S@](=O)[C@H](C)C[NH3+] 88067336 573061921 /nfs/dbraw/zinc/06/19/21/573061921.db2.gz ATNFIJDVPRUNNL-WOKAVZEJSA-N 1 0 178.257 -1.044 10 0 AAAERO C[C@@H](C[NH3+])S(=O)(=O)CC(N)=O 88068472 573061984 /nfs/dbraw/zinc/06/19/84/573061984.db2.gz SDFDRBCLIWPSTD-BYPYZUCNSA-N 1 0 180.229 -1.766 10 0 AAAERO C[C@H](C[NH+]1C[C@H](O)[C@@H](O)C1)C(N)=O 235450011 573062049 /nfs/dbraw/zinc/06/20/49/573062049.db2.gz VABOCCIHXCJWHV-VQVTYTSYSA-N 1 0 188.227 -1.855 10 0 AAAERO [NH3+][C@@H]1CC[C@H](O)NC1=O 114095712 573062075 /nfs/dbraw/zinc/06/20/75/573062075.db2.gz MNZZKKFBIKYMGP-DMTCNVIQSA-N 1 0 130.147 -1.458 10 0 AAAERO CNC(=O)C[S@](=O)[C@H](C)C[NH3+] 88067296 573062091 /nfs/dbraw/zinc/06/20/91/573062091.db2.gz XOEFYIKINHFYKF-BLTYZCFWSA-N 1 0 178.257 -1.172 10 0 AAAERO CNC(=O)C[S@](=O)C[C@H](C)[NH3+] 88069090 573062237 /nfs/dbraw/zinc/06/22/37/573062237.db2.gz USABBWKLBGXXHC-DYEAUMGKSA-N 1 0 178.257 -1.172 10 0 AAAERO N[C@@H]1[C@@H](CO)[NH2+]C[C@H]1O 104602320 573062383 /nfs/dbraw/zinc/06/23/83/573062383.db2.gz GGJZSCUHUFVDHI-UOWFLXDJSA-N 1 0 132.163 -2.361 10 0 AAAERO C[C@@H](C(N)=O)[S@@](=O)[C@H](C)C[NH3+] 88067338 573062445 /nfs/dbraw/zinc/06/24/45/573062445.db2.gz ATNFIJDVPRUNNL-QWMRMABFSA-N 1 0 178.257 -1.044 10 0 AAAERO C[C@H]([NH3+])C[S@](=O)CC(N)=O 88069262 573062577 /nfs/dbraw/zinc/06/25/77/573062577.db2.gz YIYDFXBPZFUGQF-ZXPFJRLXSA-N 1 0 164.230 -1.432 10 0 AAAERO NC(=O)C[S@@](=O)CCC[NH3+] 88066501 573062696 /nfs/dbraw/zinc/06/26/96/573062696.db2.gz BFZSOEVFYCBBBA-SNVBAGLBSA-N 1 0 164.230 -1.431 10 0 AAAERO C[C@@H](C[NH3+])[S@](=O)CC(N)=O 88067483 573062730 /nfs/dbraw/zinc/06/27/30/573062730.db2.gz VBPSKFWVBARBTE-MFXDVPHUSA-N 1 0 164.230 -1.432 10 0 AAAERO C[C@H]([NH3+])CS(=O)(=O)CC(N)=O 88070207 573062766 /nfs/dbraw/zinc/06/27/66/573062766.db2.gz FJYYFZBYFJJIQY-BYPYZUCNSA-N 1 0 180.229 -1.766 10 0 AAAERO [NH3+]CC[C@H](CO)c1cc(=O)[nH][nH]1 215051512 573062796 /nfs/dbraw/zinc/06/27/96/573062796.db2.gz SDWGFXARMTXLLS-RXMQYKEDSA-N 1 0 171.200 -1.180 10 0 AAAERO CNC(=O)C[S@](=O)[C@@H](C)C[NH3+] 88067295 573063732 /nfs/dbraw/zinc/06/37/32/573063732.db2.gz XOEFYIKINHFYKF-ULHQUTTKSA-N 1 0 178.257 -1.172 10 0 AAAERO C[C@@H]([NH3+])CS(=O)(=O)CC(N)=O 88070208 573063789 /nfs/dbraw/zinc/06/37/89/573063789.db2.gz FJYYFZBYFJJIQY-SCSAIBSYSA-N 1 0 180.229 -1.766 10 0 AAAERO CNC(=O)C[S@@](=O)[C@H](C)C[NH3+] 88067298 573063804 /nfs/dbraw/zinc/06/38/04/573063804.db2.gz XOEFYIKINHFYKF-GCXOYZPQSA-N 1 0 178.257 -1.172 10 0 AAAERO CC[C@H](C(N)=O)N1C[C@@H]([NH3+])CC1=O 114095978 573063907 /nfs/dbraw/zinc/06/39/07/573063907.db2.gz VCFMURNJKHLJBI-NTSWFWBYSA-N 1 0 185.227 -1.190 10 0 AAAERO C[C@@H](C(N)=O)[S@@](=O)CC[NH3+] 88062587 573063946 /nfs/dbraw/zinc/06/39/46/573063946.db2.gz NSSWNBGTFRNEOM-ZXPFJRLXSA-N 1 0 164.230 -1.432 10 0 AAAERO C[C@@H]1C(=O)NCCN1C1C[NH2+]C1 82475520 573063948 /nfs/dbraw/zinc/06/39/48/573063948.db2.gz WHLLNJQIFGACJT-ZCFIWIBFSA-N 1 0 169.228 -1.222 10 0 AAAERO [NH3+]CCCO[C@H]([NH3+])C(=O)[O-] 104602036 573063994 /nfs/dbraw/zinc/06/39/94/573063994.db2.gz LULLRDASRDVYPV-BYPYZUCNSA-N 1 0 148.162 -1.279 10 0 AAAERO C[C@H](C(N)=O)[S@@](=O)CC[NH3+] 88062588 573064007 /nfs/dbraw/zinc/06/40/07/573064007.db2.gz NSSWNBGTFRNEOM-PHNJOPHVSA-N 1 0 164.230 -1.432 10 0 AAAERO C[C@H](C[NH3+])NCCOCCO 235451653 573064041 /nfs/dbraw/zinc/06/40/41/573064041.db2.gz DNGQZSPIUDGEAH-SSDOTTSWSA-N 1 0 162.233 -1.068 10 0 AAAERO C[C@H](C[NH3+])S(=O)(=O)CC(N)=O 88068473 573064257 /nfs/dbraw/zinc/06/42/57/573064257.db2.gz SDFDRBCLIWPSTD-SCSAIBSYSA-N 1 0 180.229 -1.766 10 0 AAAERO CO[C@H]1O[C@@H]2C[NH2+][C@H]1[C@H]2O 104614003 573072640 /nfs/dbraw/zinc/07/26/40/573072640.db2.gz KOZMOOGKOMAZBP-VANKVMQKSA-N 1 0 145.158 -1.310 10 0 AAAERO C[C@H]([NH3+])[C@H](C)C(=O)N[C@H](C)C(N)=O 308242677 573064350 /nfs/dbraw/zinc/06/43/50/573064350.db2.gz ZNGBITWUMRYAMR-HCWXCVPCSA-N 1 0 187.243 -1.040 10 0 AAAERO C[C@H](C(=O)N[C@H](C)C(N)=O)[C@@H](C)[NH3+] 308242679 573064697 /nfs/dbraw/zinc/06/46/97/573064697.db2.gz ZNGBITWUMRYAMR-KVQBGUIXSA-N 1 0 187.243 -1.040 10 0 AAAERO OC[C@@H]1[NH2+][C@@H](O)[C@H](O)[C@@H]1O 104611537 573066641 /nfs/dbraw/zinc/06/66/41/573066641.db2.gz CPAQBJHECUWPEN-RSJOWCBRSA-N 1 0 149.146 -3.009 10 0 AAAERO O=C1N[C@@H]2CC[NH2+][C@H]12 104610921 573066702 /nfs/dbraw/zinc/06/67/02/573066702.db2.gz RSHINDBAUNILFQ-DMTCNVIQSA-N 1 0 112.132 -1.153 10 0 AAAERO OC[C@@H]1CN(C2C[NH2+]C2)CCO1 88098921 573067030 /nfs/dbraw/zinc/06/70/30/573067030.db2.gz OACJVYLROMNVIN-QMMMGPOBSA-N 1 0 172.228 -1.349 10 0 AAAERO OC[C@@H]1[NH2+][C@H](O)[C@H](O)[C@@H]1O 104611540 573067197 /nfs/dbraw/zinc/06/71/97/573067197.db2.gz CPAQBJHECUWPEN-NRXMZTRTSA-N 1 0 149.146 -3.009 10 0 AAAERO OC[C@H]1CN(C2C[NH2+]C2)CCO1 88098923 573068586 /nfs/dbraw/zinc/06/85/86/573068586.db2.gz OACJVYLROMNVIN-MRVPVSSYSA-N 1 0 172.228 -1.349 10 0 AAAERO O[C@H]1[C@H]2CC[NH2+][C@H](O2)[C@@H]1O 104611534 573069500 /nfs/dbraw/zinc/06/95/00/573069500.db2.gz QVBBYKMYNWVAQF-JGWLITMVSA-N 1 0 145.158 -1.574 10 0 AAAERO CN(N)CC[NH2+]CCO 104610637 573070100 /nfs/dbraw/zinc/07/01/00/573070100.db2.gz SXAKGVUIJYGIJW-UHFFFAOYSA-N 1 0 133.195 -1.626 10 0 AAAERO CN(N)C(=[NH2+])NC=O 104609782 573070118 /nfs/dbraw/zinc/07/01/18/573070118.db2.gz VONZPHKJNOFNJJ-UHFFFAOYSA-N 1 0 116.124 -1.527 10 0 AAAERO NC(=O)CNC(=O)c1c[nH+]ccc1N 88111763 573070505 /nfs/dbraw/zinc/07/05/05/573070505.db2.gz FXQYNPMGYWIYGE-UHFFFAOYSA-N 1 0 194.194 -1.121 10 0 AAAERO O=C1COC[C@]2(CC[NH2+]C2)N1 257939773 573070523 /nfs/dbraw/zinc/07/05/23/573070523.db2.gz KQHQWYIMTQVZHY-SSDOTTSWSA-N 1 0 156.185 -1.135 10 0 AAAERO NC(=O)CONCCC[NH3+] 141892548 573072489 /nfs/dbraw/zinc/07/24/89/573072489.db2.gz IFTRZKCLQCJFGC-UHFFFAOYSA-N 1 0 147.178 -1.658 10 0 AAAERO C[NH2+][C@H](CO)[C@@H](C)O 104612668 573072503 /nfs/dbraw/zinc/07/25/03/573072503.db2.gz WVHGVRHEBRYJRN-RFZPGFLSSA-N 1 0 119.164 -1.053 10 0 AAAERO CC[C@H]1C[C@]1([NH3+])[C@@H](O)C(N)=O 238267556 573072624 /nfs/dbraw/zinc/07/26/24/573072624.db2.gz AFJGRGAUZBBRBU-KZLJYQGOSA-N 1 0 158.201 -1.040 10 0 AAAERO C[C@H](C[NH3+])NOCC(N)=O 235456733 573072766 /nfs/dbraw/zinc/07/27/66/573072766.db2.gz ZANYGOMHPSLYRN-SCSAIBSYSA-N 1 0 147.178 -1.660 10 0 AAAERO NC1=NN=C([C@H]([NH3+])CO)CS1 215045043 573072815 /nfs/dbraw/zinc/07/28/15/573072815.db2.gz VLDYWXLONLWEBL-GSVOUGTGSA-N 1 0 174.229 -1.277 10 0 AAAERO NC(=O)[C@@H]([NH3+])CN1C[C@@H]2CC[C@H](C1)O2 85541298 573073099 /nfs/dbraw/zinc/07/30/99/573073099.db2.gz QXKLGUAFYZGOBT-RNJXMRFFSA-N 1 0 199.254 -1.338 10 0 AAAERO [NH3+][C@@H](CO)CC(=O)N1CCOC1=O 215046761 573074518 /nfs/dbraw/zinc/07/45/18/573074518.db2.gz GSMRCDYEZFSFBJ-RXMQYKEDSA-N 1 0 188.183 -1.325 10 0 AAAERO CCO[C@@H]1O[C@H](CO)[C@@H](O)C[C@@H]1[NH3+] 238269204 573075784 /nfs/dbraw/zinc/07/57/84/573075784.db2.gz JRTYDYAOBWKTIQ-RULNZFCNSA-N 1 0 191.227 -1.182 10 0 AAAERO COC[C@](C)([NH2+]C[C@H](C)O)C(N)=O 308251557 573077778 /nfs/dbraw/zinc/07/77/78/573077778.db2.gz FSBKJPZGOCMGGT-XPUUQOCRSA-N 1 0 190.243 -1.153 10 0 AAAERO O=C1CC[C@@H]([NH2+]CCO)CN1 82515726 573077871 /nfs/dbraw/zinc/07/78/71/573077871.db2.gz QRUDDXMPQRQKLW-ZCFIWIBFSA-N 1 0 158.201 -1.153 10 0 AAAERO C[C@H](O)[C@H]1[NH2+]C[C@H](O)[C@@H]1O 104618141 573077903 /nfs/dbraw/zinc/07/79/03/573077903.db2.gz HVRWFMCLXNLOCH-AZGQCCRYSA-N 1 0 147.174 -1.939 10 0 AAAERO O[C@H]1[C@H](O)C[NH2+][C@H](O)[C@@H]1O 104617938 573078121 /nfs/dbraw/zinc/07/81/21/573078121.db2.gz ZLCITKRJBDSPOZ-KKQCNMDGSA-N 1 0 149.146 -3.009 10 0 AAAERO C[C@H](C[NH3+])N[C@@H]1CCC(=O)NC1=O 235460000 573078296 /nfs/dbraw/zinc/07/82/96/573078296.db2.gz JEWVDADIADTNFA-PHDIDXHHSA-N 1 0 185.227 -1.272 10 0 AAAERO O[C@H]1[C@H](O)C[NH2+]CC1(O)O 104619000 573078305 /nfs/dbraw/zinc/07/83/05/573078305.db2.gz RLSAGAJZOLWEII-DMTCNVIQSA-N 1 0 149.146 -3.008 10 0 AAAERO COC[C@@](C)([NH2+]C[C@H](C)O)C(N)=O 308251555 573078316 /nfs/dbraw/zinc/07/83/16/573078316.db2.gz FSBKJPZGOCMGGT-POYBYMJQSA-N 1 0 190.243 -1.153 10 0 AAAERO NC(=O)C[NH2+][C@H]1CCC(=O)NC1 82515537 573078321 /nfs/dbraw/zinc/07/83/21/573078321.db2.gz YWXDDNMCCGUIMZ-YFKPBYRVSA-N 1 0 171.200 -1.660 10 0 AAAERO [NH3+][C@H]1C[C@H]1NC(=O)c1nnc[nH]1 82504785 573078342 /nfs/dbraw/zinc/07/83/42/573078342.db2.gz RVEFTGWRBZEJOC-IUYQGCFVSA-N 1 0 167.172 -1.366 10 0 AAAERO OC[C@]1(O)C[NH2+]C[C@@H]1O 104616688 573078364 /nfs/dbraw/zinc/07/83/64/573078364.db2.gz VWMSLTGKBPRHSC-CRCLSJGQSA-N 1 0 133.147 -2.326 10 0 AAAERO [NH3+][C@@H]1C[C@@H]1NC(=O)c1nnc[nH]1 82504790 573078583 /nfs/dbraw/zinc/07/85/83/573078583.db2.gz RVEFTGWRBZEJOC-DMTCNVIQSA-N 1 0 167.172 -1.366 10 0 AAAERO [NH3+]CCOC[C@H](O)CO 114448416 573078701 /nfs/dbraw/zinc/07/87/01/573078701.db2.gz ZFIWQJSBOWPVRG-RXMQYKEDSA-N 1 0 135.163 -1.685 10 0 AAAERO [NH3+][C@@H]1C[C@H]1NC(=O)c1nnc[nH]1 82504788 573078710 /nfs/dbraw/zinc/07/87/10/573078710.db2.gz RVEFTGWRBZEJOC-QWWZWVQMSA-N 1 0 167.172 -1.366 10 0 AAAERO O[C@@H]1[C@H](O)[C@@H](O)[NH2+]C[C@H]1O 104618626 573078719 /nfs/dbraw/zinc/07/87/19/573078719.db2.gz ZLCITKRJBDSPOZ-MGCNEYSASA-N 1 0 149.146 -3.009 10 0 AAAERO COC[C@](C)([NH2+]C[C@@H](C)O)C(N)=O 308251556 573078766 /nfs/dbraw/zinc/07/87/66/573078766.db2.gz FSBKJPZGOCMGGT-SVRRBLITSA-N 1 0 190.243 -1.153 10 0 AAAERO [NH3+][C@H]1C[C@@H]1NC(=O)c1nnc[nH]1 82504787 573078837 /nfs/dbraw/zinc/07/88/37/573078837.db2.gz RVEFTGWRBZEJOC-IMJSIDKUSA-N 1 0 167.172 -1.366 10 0 AAAERO O[C@@H]1C[NH2+]CC(O)(O)[C@@H]1O 104618619 573078970 /nfs/dbraw/zinc/07/89/70/573078970.db2.gz RLSAGAJZOLWEII-QWWZWVQMSA-N 1 0 149.146 -3.008 10 0 AAAERO C[C@@H]1[NH2+][C@@H](O)[C@@H](O)[C@@H]1O 104617918 573079187 /nfs/dbraw/zinc/07/91/87/573079187.db2.gz WENLKNVMKLPOQC-QTBDOELSSA-N 1 0 133.147 -1.982 10 0 AAAERO O[C@@H]1[NH2+]C[C@@H](O)[C@@H](O)[C@H]1O 104618628 573080177 /nfs/dbraw/zinc/08/01/77/573080177.db2.gz ZLCITKRJBDSPOZ-AIHAYLRMSA-N 1 0 149.146 -3.009 10 0 AAAERO O[C@@H]1C[NH2+][C@H](O)[C@H](O)[C@@H]1O 104618633 573080831 /nfs/dbraw/zinc/08/08/31/573080831.db2.gz ZLCITKRJBDSPOZ-TXICZTDVSA-N 1 0 149.146 -3.009 10 0 AAAERO C[C@H](C[NH3+])N[C@@H]1CC(=O)N(C)C1=O 235459929 573080486 /nfs/dbraw/zinc/08/04/86/573080486.db2.gz MTBFUUDQRGDVGD-PHDIDXHHSA-N 1 0 185.227 -1.320 10 0 AAAERO COC[C@@](C)([NH2+]C[C@@H](C)O)C(N)=O 308251554 573080518 /nfs/dbraw/zinc/08/05/18/573080518.db2.gz FSBKJPZGOCMGGT-HTRCEHHLSA-N 1 0 190.243 -1.153 10 0 AAAERO CCO[C@@H]1O[C@H](CO)[C@@H]([NH3+])[C@@H]1O 238269167 573080968 /nfs/dbraw/zinc/08/09/68/573080968.db2.gz RADYBONFUFOVSG-MVIOUDGNSA-N 1 0 177.200 -1.572 10 0 AAAERO O[C@@H]1[NH2+]C[C@@H](O)[C@H](O)[C@H]1O 104617935 573081002 /nfs/dbraw/zinc/08/10/02/573081002.db2.gz ZLCITKRJBDSPOZ-LECHCGJUSA-N 1 0 149.146 -3.009 10 0 AAAERO C[NH+](C)CCN(CCO)CCO 49753154 573081800 /nfs/dbraw/zinc/08/18/00/573081800.db2.gz KOTHTSHIGYKYDO-UHFFFAOYSA-N 1 0 176.260 -1.165 10 0 AAAERO [NH3+]CCC(=O)N[C@@H]1CCC(=O)NC1 82515490 573082151 /nfs/dbraw/zinc/08/21/51/573082151.db2.gz LVUYGYQCXJLTCI-ZCFIWIBFSA-N 1 0 185.227 -1.270 10 0 AAAERO OC[C@H](O)[C@@H]1CC[NH2+]C1 104623344 573082366 /nfs/dbraw/zinc/08/23/66/573082366.db2.gz ACGURHIYFDUBSV-RITPCOANSA-N 1 0 131.175 -1.051 10 0 AAAERO C[NH2+][C@@H](CO)CCO 104622495 573082427 /nfs/dbraw/zinc/08/24/27/573082427.db2.gz XRNMVFWWNVEMFP-RXMQYKEDSA-N 1 0 119.164 -1.051 10 0 AAAERO O=C1CC[C@H]([NH2+]CCO)CN1 82515727 573082526 /nfs/dbraw/zinc/08/25/26/573082526.db2.gz QRUDDXMPQRQKLW-LURJTMIESA-N 1 0 158.201 -1.153 10 0 AAAERO NC(=O)C[NH2+][C@@H]1CCC(=O)NC1 82515536 573082679 /nfs/dbraw/zinc/08/26/79/573082679.db2.gz YWXDDNMCCGUIMZ-RXMQYKEDSA-N 1 0 171.200 -1.660 10 0 AAAERO [NH3+]C[C@@H]1COC(=O)C(=O)O1 257942479 573083494 /nfs/dbraw/zinc/08/34/94/573083494.db2.gz DMCKEWKOJMJAME-GSVOUGTGSA-N 1 0 145.114 -1.586 10 0 AAAERO [NH3+]CCC(=O)N[C@H]1CCC(=O)NC1 82515491 573082942 /nfs/dbraw/zinc/08/29/42/573082942.db2.gz LVUYGYQCXJLTCI-LURJTMIESA-N 1 0 185.227 -1.270 10 0 AAAERO [NH3+]CCOC[C@@H](O)CO 114448414 573083510 /nfs/dbraw/zinc/08/35/10/573083510.db2.gz ZFIWQJSBOWPVRG-YFKPBYRVSA-N 1 0 135.163 -1.685 10 0 AAAERO O[C@@H]1C[NH2+]C[C@H]1n1cncn1 82524590 573084389 /nfs/dbraw/zinc/08/43/89/573084389.db2.gz XSBFZVWAAGWNAR-PHDIDXHHSA-N 1 0 154.173 -1.217 10 0 AAAERO C[C@@H]([NH3+])C(=O)N[C@@H]1CCC(=O)NC1 82515812 573084460 /nfs/dbraw/zinc/08/44/60/573084460.db2.gz JDWPHZQSNWHCQD-PHDIDXHHSA-N 1 0 185.227 -1.272 10 0 AAAERO C[S@@](=O)CC(=O)NCC[NH3+] 88145174 573084501 /nfs/dbraw/zinc/08/45/01/573084501.db2.gz WCDRAHSCPVGCBI-JTQLQIEISA-N 1 0 164.230 -1.560 10 0 AAAERO CN(CC(N)=O)C[C@@H](O)C[NH+](C)C 308252558 573084590 /nfs/dbraw/zinc/08/45/90/573084590.db2.gz GLHKMXHOFNOIME-ZETCQYMHSA-N 1 0 189.259 -1.674 10 0 AAAERO C[C@@H]1C(=O)NCCN1[C@@H]1C[NH2+]C[C@@H]1O 82524566 573084645 /nfs/dbraw/zinc/08/46/45/573084645.db2.gz QDXFBIWTTDGXCZ-PRJMDXOYSA-N 1 0 199.254 -1.861 10 0 AAAERO COCCO[C@@H]1C[NH2+]C[C@@H]1O 82524710 573084812 /nfs/dbraw/zinc/08/48/12/573084812.db2.gz GOAYKFBAILHNLU-NKWVEPMBSA-N 1 0 161.201 -1.018 10 0 AAAERO C[C@@H]([NH2+][C@H]1CCC(=O)NC1)C(N)=O 82516844 573084857 /nfs/dbraw/zinc/08/48/57/573084857.db2.gz OZWCPNDFNQEAKU-RITPCOANSA-N 1 0 185.227 -1.272 10 0 AAAERO C[C@H]([NH3+])C(=O)N[C@@H]1CCC(=O)NC1 82515798 573084993 /nfs/dbraw/zinc/08/49/93/573084993.db2.gz JDWPHZQSNWHCQD-NTSWFWBYSA-N 1 0 185.227 -1.272 10 0 AAAERO CNC(=[NH2+])C(=O)NC 104622267 573085006 /nfs/dbraw/zinc/08/50/06/573085006.db2.gz KJCMCDJJGOCZBO-UHFFFAOYSA-N 1 0 115.136 -1.071 10 0 AAAERO C[NH2+][C@H](C)C(=O)N[C@@H]1CCC(=O)NC1 82516907 573085104 /nfs/dbraw/zinc/08/51/04/573085104.db2.gz JTAMOVNXFDZXGB-RNFRBKRXSA-N 1 0 199.254 -1.011 10 0 AAAERO CNC(=O)C[NH2+][C@@H]1CCC(=O)NC1 82515918 573085725 /nfs/dbraw/zinc/08/57/25/573085725.db2.gz ZBSUYIZYYYKCQF-ZCFIWIBFSA-N 1 0 185.227 -1.399 10 0 AAAERO [NH3+]CCN1CCN(CCO)C(=O)C1 308498155 573085752 /nfs/dbraw/zinc/08/57/52/573085752.db2.gz FCHFORQJLMGJTI-UHFFFAOYSA-N 1 0 187.243 -1.918 10 0 AAAERO CNC(=O)[C@H](C)[NH2+][C@H]1CCC(=O)NC1 82515930 573086033 /nfs/dbraw/zinc/08/60/33/573086033.db2.gz JYWGTSJXWMAQGI-BQBZGAKWSA-N 1 0 199.254 -1.011 10 0 AAAERO C[S@](=O)CC(=O)NCC[NH3+] 88145175 573086298 /nfs/dbraw/zinc/08/62/98/573086298.db2.gz WCDRAHSCPVGCBI-SNVBAGLBSA-N 1 0 164.230 -1.560 10 0 AAAERO C[NH2+][C@@H](C)C(=O)N[C@@H]1CCC(=O)NC1 82516906 573086367 /nfs/dbraw/zinc/08/63/67/573086367.db2.gz JTAMOVNXFDZXGB-NKWVEPMBSA-N 1 0 199.254 -1.011 10 0 AAAERO [NH3+]C[C@H]1COC(=O)C(=O)O1 257942481 573086443 /nfs/dbraw/zinc/08/64/43/573086443.db2.gz DMCKEWKOJMJAME-VKHMYHEASA-N 1 0 145.114 -1.586 10 0 AAAERO C[NH2+][C@H](C)C(=O)N[C@H]1CCC(=O)NC1 82515783 573086456 /nfs/dbraw/zinc/08/64/56/573086456.db2.gz JTAMOVNXFDZXGB-RQJHMYQMSA-N 1 0 199.254 -1.011 10 0 AAAERO O=C1CCN([C@H]2C[NH2+]C[C@@H]2O)CCN1 82524527 573086701 /nfs/dbraw/zinc/08/67/01/573086701.db2.gz FORLSAWHKVAMCI-YUMQZZPRSA-N 1 0 199.254 -1.859 10 0 AAAERO O=C1CN([C@H]2C[NH2+]C[C@@H]2O)CCN1 82524069 573086747 /nfs/dbraw/zinc/08/67/47/573086747.db2.gz CZRIMEAYWKHWLI-BQBZGAKWSA-N 1 0 185.227 -2.249 10 0 AAAERO C[C@@H]([NH3+])C(=O)N[C@H]1CCC(=O)NC1 82515813 573086772 /nfs/dbraw/zinc/08/67/72/573086772.db2.gz JDWPHZQSNWHCQD-RITPCOANSA-N 1 0 185.227 -1.272 10 0 AAAERO O[C@@H]1C[NH2+][C@H](O)CN1 104624733 573087025 /nfs/dbraw/zinc/08/70/25/573087025.db2.gz QDTPLIVIAKRORT-QWWZWVQMSA-N 1 0 118.136 -2.184 10 0 AAAERO C[C@H]([NH2+][C@@H]1CCC(=O)NC1)C(N)=O 82516841 573087190 /nfs/dbraw/zinc/08/71/90/573087190.db2.gz OZWCPNDFNQEAKU-NTSWFWBYSA-N 1 0 185.227 -1.272 10 0 AAAERO CC[NH2+]CC(=O)N[C@@H]1CCC(=O)NC1 82515968 573087388 /nfs/dbraw/zinc/08/73/88/573087388.db2.gz RQYIWTLQKNCYCO-SSDOTTSWSA-N 1 0 199.254 -1.009 10 0 AAAERO C[NH2+][C@@H](C)C(=O)N[C@H]1CCC(=O)NC1 82516908 573087478 /nfs/dbraw/zinc/08/74/78/573087478.db2.gz JTAMOVNXFDZXGB-BQBZGAKWSA-N 1 0 199.254 -1.011 10 0 AAAERO COCCO[C@H]1C[NH2+]C[C@@H]1O 82524711 573087542 /nfs/dbraw/zinc/08/75/42/573087542.db2.gz GOAYKFBAILHNLU-BQBZGAKWSA-N 1 0 161.201 -1.018 10 0 AAAERO COCCO[C@H]1C[NH2+]C[C@H]1O 82524713 573087885 /nfs/dbraw/zinc/08/78/85/573087885.db2.gz GOAYKFBAILHNLU-RQJHMYQMSA-N 1 0 161.201 -1.018 10 0 AAAERO CNC(=O)CN(C)[C@@H]1C[NH2+]C[C@@H]1O 82524134 573087646 /nfs/dbraw/zinc/08/76/46/573087646.db2.gz WUROGKSARNRREK-RQJHMYQMSA-N 1 0 187.243 -2.003 10 0 AAAERO O[C@H]1C[NH2+]C[C@H]1n1cncn1 82524588 573087829 /nfs/dbraw/zinc/08/78/29/573087829.db2.gz XSBFZVWAAGWNAR-RITPCOANSA-N 1 0 154.173 -1.217 10 0 AAAERO CN(CC(N)=O)[C@H]1C[NH2+]C[C@@H]1O 82524133 573087898 /nfs/dbraw/zinc/08/78/98/573087898.db2.gz QKVNTMBTGJBBAU-WDSKDSINSA-N 1 0 173.216 -2.264 10 0 AAAERO NC(=O)[C@@H]1CCCN1[C@@H]1C[NH2+]C[C@@H]1O 82524089 573088506 /nfs/dbraw/zinc/08/85/06/573088506.db2.gz SGCZJEMYDSHPPU-RNJXMRFFSA-N 1 0 199.254 -1.731 10 0 AAAERO C[NH2+][C@@H](C)NC(=O)C(=O)OC 257942525 573088619 /nfs/dbraw/zinc/08/86/19/573088619.db2.gz LRQSXWRQJJLPBF-SCSAIBSYSA-N 1 0 160.173 -1.159 10 0 AAAERO [NH3+][C@H](CO)CN1CCC[C@@H](O)C1 215062820 573089856 /nfs/dbraw/zinc/08/98/56/573089856.db2.gz PTUUKWCSIIUESX-JGVFFNPUSA-N 1 0 174.244 -1.237 10 0 AAAERO CNC(=[NH2+])N(N)CCO 104626141 573088984 /nfs/dbraw/zinc/08/89/84/573088984.db2.gz OXGVLFZRCMKGAC-UHFFFAOYSA-N 1 0 132.167 -1.691 10 0 AAAERO CC(O)(O)N1CC[NH2+]CC1 104625123 573089060 /nfs/dbraw/zinc/08/90/60/573089060.db2.gz WDLWSNOKHZEQHV-UHFFFAOYSA-N 1 0 146.190 -1.450 10 0 AAAERO O[C@H]1[C@@H]2C[NH2+]C[C@@H]2C[C@H]1O 104626806 573090121 /nfs/dbraw/zinc/09/01/21/573090121.db2.gz YJZWXPFZCXDKDB-WNJXEPBRSA-N 1 0 143.186 -1.053 10 0 AAAERO O[C@@H]1C[NH2+][C@H](O)[C@H](O)C1 104625464 573089259 /nfs/dbraw/zinc/08/92/59/573089259.db2.gz LANMTVGMTWKLTK-VPENINKCSA-N 1 0 133.147 -1.980 10 0 AAAERO O[C@@H]1C[NH2+][C@@H](O)[C@H](O)C1 104625467 573089434 /nfs/dbraw/zinc/08/94/34/573089434.db2.gz LANMTVGMTWKLTK-LMVFSUKVSA-N 1 0 133.147 -1.980 10 0 AAAERO O=C1C[C@H]2[NH2+]C[C@@H](O)[C@H]2O1 104624376 573089471 /nfs/dbraw/zinc/08/94/71/573089471.db2.gz JSRSQCXJHAYWSZ-KODRXGBYSA-N 1 0 143.142 -1.365 10 0 AAAERO C[C@@H]1CNC(=O)N(C[C@H]([NH3+])CO)C1 215070860 573089512 /nfs/dbraw/zinc/08/95/12/573089512.db2.gz LSWWYNRKPRAXDN-RQJHMYQMSA-N 1 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169278500 /nfs/dbraw/zinc/27/85/00/169278500.db2.gz JVYKFRFFBZEQIQ-BQBZGAKWSA-N 1 0 197.238 -1.175 10 0 AAAERO [NH3+][C@H]1C[C@H](CO)[C@@H](O)[C@@H]1O 16926045 169278513 /nfs/dbraw/zinc/27/85/13/169278513.db2.gz FHNKBDPGQXLKRW-JGWLITMVSA-N 1 0 147.174 -1.952 10 0 AAAERO [NH3+][C@H]1C[C@@H](O)[C@H](O)[C@H](O)C1 100182459 169278534 /nfs/dbraw/zinc/27/85/34/169278534.db2.gz AXMSGOJNFYQSIT-KAZBKCHUSA-N 1 0 147.174 -1.810 10 0 AAAERO [NH3+][C@H]1C[C@@](O)(CO)[C@@H](O)[C@@H](O)[C@@H]1O 14827288 169278541 /nfs/dbraw/zinc/27/85/41/169278541.db2.gz VDLOJRUTNRJDJO-MLKOFDEISA-N 1 0 193.199 -3.477 10 0 AAAERO [NH3+][C@H]1C[C@@H]1NC(=O)c1c[nH]c(=O)[nH]1 36233575 169278552 /nfs/dbraw/zinc/27/85/52/169278552.db2.gz FTKNTFAAFVZCOQ-IMJSIDKUSA-N 1 0 182.183 -1.468 10 0 AAAERO [NH3+][C@H]1C[C@@H](O)[C@@H](CO)O[C@H]1O 6761040 169278669 /nfs/dbraw/zinc/27/86/69/169278669.db2.gz SNDZDGQLFKEBLF-SLPGGIOYSA-N 1 0 163.173 -2.226 10 0 AAAERO [NH3+][C@H]1C[C@@H]1N1C(=O)COCC1=O 41054285 169278831 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344775039 /nfs/dbraw/zinc/77/50/39/344775039.db2.gz YMBUTJRCZDQKBM-RNFRBKRXSA-N 1 0 197.242 -1.277 10 0 AAAERO Cn1nnc(C[C@H](O)[C@@H]2CCC[NH2+]2)n1 236143735 344775277 /nfs/dbraw/zinc/77/52/77/344775277.db2.gz FUNDZUUGPGPBPP-BQBZGAKWSA-N 1 0 197.242 -1.135 10 0 AAAERO Cn1nnc(C[C@H](O)[C@H]2CCC[NH2+]2)n1 236143971 344775309 /nfs/dbraw/zinc/77/53/09/344775309.db2.gz FUNDZUUGPGPBPP-RQJHMYQMSA-N 1 0 197.242 -1.135 10 0 AAAERO Cn1nnc(C[C@H](O)C[NH3+])n1 236166591 344776245 /nfs/dbraw/zinc/77/62/45/344776245.db2.gz LBPICZGVLDTNEP-BYPYZUCNSA-N 1 0 157.177 -1.928 10 0 AAAERO NC(=S)C[N@@H+]1C[C@H](O)[C@H](O)C1 236179032 344776642 /nfs/dbraw/zinc/77/66/42/344776642.db2.gz QHANTSTZAOLYRY-SYDPRGILSA-N 1 0 176.241 -1.690 10 0 AAAERO NC(=O)Cn1cnc(C[NH3+])c1 236181193 344776654 /nfs/dbraw/zinc/77/66/54/344776654.db2.gz FWIKKGOFFJSBGV-UHFFFAOYSA-N 1 0 154.173 -1.173 10 0 AAAERO NC(=O)CC[NH+]1C[C@H](O)[C@@H](O)C1 236176280 344776679 /nfs/dbraw/zinc/77/66/79/344776679.db2.gz AAXBCKFAAUBWND-WDSKDSINSA-N 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344815711 /nfs/dbraw/zinc/81/57/11/344815711.db2.gz OMJNCLAQMBRAHD-NCGGTJAESA-N 1 0 172.106 -1.278 10 0 AAAERO CN1CCN(C2COC2)[C@@H](C[NH3+])C1 250369457 344832882 /nfs/dbraw/zinc/83/28/82/344832882.db2.gz HSSKWJKLTPPPNC-QMMMGPOBSA-N 1 0 185.271 -1.040 10 0 AAAERO CNC(=O)CN(C)[C@H]1C[NH2+]C[C@H]1O 250413157 344834003 /nfs/dbraw/zinc/83/40/03/344834003.db2.gz WUROGKSARNRREK-NKWVEPMBSA-N 1 0 187.243 -2.003 10 0 AAAERO [NH3+][C@H]1CCCN(C[C@@H]([NH3+])C(=O)[O-])C1 250982177 344843667 /nfs/dbraw/zinc/84/36/67/344843667.db2.gz BLCQQNAPOJTOPU-NKWVEPMBSA-N 1 0 187.243 -1.179 10 0 AAAERO [NH3+][C@H]1CCCN([C@H]2CC(=O)NC2=O)C1 251282931 344851531 /nfs/dbraw/zinc/85/15/31/344851531.db2.gz MWJYZLGZTYZGRG-BQBZGAKWSA-N 1 0 197.238 -1.175 10 0 AAAERO [NH3+]C[C@H]1CCCN1[C@H]1CC(=O)NC1=O 252689247 344909221 /nfs/dbraw/zinc/90/92/21/344909221.db2.gz QQEHPJQNKQCEOO-RQJHMYQMSA-N 1 0 197.238 -1.175 10 0 AAAERO C[C@@H](C(N)=O)N1CCNC[C@H]1C[NH3+] 252873006 344917303 /nfs/dbraw/zinc/91/73/03/344917303.db2.gz 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XMLLMUNKFANWSL-RITPCOANSA-N 1 0 193.272 -1.284 10 0 AAAERO C[C@H]1CN(S(N)(=O)=O)C[C@@H]1C[NH3+] 630582818 347367623 /nfs/dbraw/zinc/36/76/23/347367623.db2.gz XMLLMUNKFANWSL-WDSKDSINSA-N 1 0 193.272 -1.284 10 0 AAAERO CNC(=O)C(=O)N[C@@H]1CC[C@@H](C)[NH2+]C1 630580560 347367628 /nfs/dbraw/zinc/36/76/28/347367628.db2.gz RXIYJOHVHFBSQI-RNFRBKRXSA-N 1 0 199.254 -1.011 10 0 AAAERO CC[C@@H]1[NH2+]CC[C@H]1NC(=O)C(=O)NC 630578816 347367755 /nfs/dbraw/zinc/36/77/55/347367755.db2.gz UIWWQFNGHJOTST-NKWVEPMBSA-N 1 0 199.254 -1.011 10 0 AAAERO CC[C@@H]1[NH2+]CC[C@H]1NS(N)(=O)=O 630578492 347367832 /nfs/dbraw/zinc/36/78/32/347367832.db2.gz NUQFXOJTWHNHGB-NTSWFWBYSA-N 1 0 193.272 -1.080 10 0 AAAERO CNC(=O)C(=O)N[C@H]1CC[C@H](C)[NH2+]C1 630580556 347367844 /nfs/dbraw/zinc/36/78/44/347367844.db2.gz RXIYJOHVHFBSQI-BQBZGAKWSA-N 1 0 199.254 -1.011 10 0 AAAERO CNC(=O)C(=O)N[C@H]1CC[C@@H](C)[NH2+]C1 630580563 347367854 /nfs/dbraw/zinc/36/78/54/347367854.db2.gz RXIYJOHVHFBSQI-RQJHMYQMSA-N 1 0 199.254 -1.011 10 0 AAAERO C[C@@H]1CN(S(N)(=O)=O)C[C@H]1C[NH3+] 630582816 347367887 /nfs/dbraw/zinc/36/78/87/347367887.db2.gz XMLLMUNKFANWSL-PHDIDXHHSA-N 1 0 193.272 -1.284 10 0 AAAERO C[C@H]1CN(CC(N)=O)C[C@@H]1C[NH3+] 631838566 347389920 /nfs/dbraw/zinc/38/99/20/347389920.db2.gz QPECHASIOVRHCH-BQBZGAKWSA-N 1 0 171.244 -1.002 10 0 AAAERO C[C@H]1CN(CC(N)=O)C[C@H]1C[NH3+] 631838567 347390119 /nfs/dbraw/zinc/39/01/19/347390119.db2.gz QPECHASIOVRHCH-NKWVEPMBSA-N 1 0 171.244 -1.002 10 0 AAAERO C[C@@H]1CN(CC(N)=O)C[C@H]1C[NH3+] 631838568 347390294 /nfs/dbraw/zinc/39/02/94/347390294.db2.gz QPECHASIOVRHCH-RNFRBKRXSA-N 1 0 171.244 -1.002 10 0 AAAERO C[NH2+]CCOCCNC(=O)COC 638583257 347486193 /nfs/dbraw/zinc/48/61/93/347486193.db2.gz CQVWDADRHPYMLC-UHFFFAOYSA-N 1 0 190.243 -1.015 10 0 AAAERO CN(C(=O)C[NH3+])[C@H]1C[C@@H](C(N)=O)C1 638699591 347489005 /nfs/dbraw/zinc/48/90/05/347489005.db2.gz UULNTLFPUHXOFJ-OLQVQODUSA-N 1 0 185.227 -1.333 10 0 AAAERO C[NH2+]CC(=O)N(C)[C@H]1C[C@@H](C(N)=O)C1 638697403 347489035 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/nfs/dbraw/zinc/35/84/10/351358410.db2.gz MBBZMMPHUWSWHV-YTLHQDLWSA-N 1 0 195.215 -3.358 10 0 AAAERO OC[C@H](O)[C@@H]1[NH2+]C[C@@H](O)[C@H]1O 5157283 351339847 /nfs/dbraw/zinc/33/98/47/351339847.db2.gz RVNSAAIWCWTCTJ-DPYQTVNSSA-N 1 0 163.173 -2.967 10 0 AAAERO OC[C@H]1[NH2+][C@H](CO)[C@@H](O)C(O)[C@@H]1O 5411407 351343604 /nfs/dbraw/zinc/34/36/04/351343604.db2.gz CLVUFWXGNIFGNC-KVTDHHQDSA-N 1 0 193.199 -3.606 10 0 AAAERO OC[C@@H]1[NH2+][C@H](CO)[C@@H](O)[C@H]1O 5502227 351344685 /nfs/dbraw/zinc/34/46/85/351344685.db2.gz PFYHYHZGDNWFIF-FBXFSONDSA-N 1 0 163.173 -2.967 10 0 biogenic,in-vitro AAAERO OC[C@H]1[NH2+]C[C@@H](O)[C@@H](O)[C@H]1O 5600743 351346022 /nfs/dbraw/zinc/34/60/22/351346022.db2.gz LXBIFEVIBLOUGU-ARQDHWQXSA-N 1 0 163.173 -2.967 10 0 in-vitro AAAERO OC[C@@H]1[NH2+]C[C@@H](O)[C@@H](O)[C@H]1O 5600742 351346529 /nfs/dbraw/zinc/34/65/29/351346529.db2.gz LXBIFEVIBLOUGU-BGPJRJDNSA-N 1 0 163.173 -2.967 10 0 in-vitro AAAERO C[C@@H]1[NH2+]C[C@@H](O)[C@@H](O)[C@@H]1O 5837577 351347325 /nfs/dbraw/zinc/34/73/25/351347325.db2.gz VYOCYWDJTQRZLC-SLPGGIOYSA-N 1 0 147.174 -1.939 10 0 in-vitro AAAERO OC[C@H]1[NH2+]C[C@H](O)[C@H](O)[C@H]1O 13612566 351370811 /nfs/dbraw/zinc/37/08/11/351370811.db2.gz LXBIFEVIBLOUGU-VANKVMQKSA-N 1 0 163.173 -2.967 10 0 AAAERO OC[C@H](O)[C@@H]1[NH2+]C[C@H](O)[C@H]1O 5850959 351347718 /nfs/dbraw/zinc/34/77/18/351347718.db2.gz RVNSAAIWCWTCTJ-OMMKOOBNSA-N 1 0 163.173 -2.967 10 0 AAAERO C[C@@H]1O[C@H](O)C[C@H]([NH3+])[C@@H]1O 6920575 351355204 /nfs/dbraw/zinc/35/52/04/351355204.db2.gz BBMKQGIZNKEDOX-OMMKOOBNSA-N 1 0 147.174 -1.198 10 0 in-vitro AAAERO C[C@@H]1O[C@@H](O)C[C@H]([NH3+])[C@@H]1O 6920574 351355292 /nfs/dbraw/zinc/35/52/92/351355292.db2.gz BBMKQGIZNKEDOX-UNTFVMJOSA-N 1 0 147.174 -1.198 10 0 AAAERO O=S1(=O)C[C@H](O)[C@@H]([NH2+]C2CC2)C1 11755852 351361287 /nfs/dbraw/zinc/36/12/87/351361287.db2.gz ZIINTXBQQWMMDG-BQBZGAKWSA-N 1 0 191.252 -1.104 10 0 AAAERO O[C@H]1[C@H]2CC[C@](O)([NH2+]2)[C@@H](O)[C@@H]1O 12504453 351366512 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/nfs/dbraw/zinc/71/96/88/629719688.db2.gz AIDBFSDPICTFLU-BQBZGAKWSA-N 1 0 187.243 -1.480 10 0 AAAERO NC(=O)[C@@H]1CCN1C[C@H](O)CC[NH3+] 757156352 629719865 /nfs/dbraw/zinc/71/98/65/629719865.db2.gz KFXJOAHMBNIHCY-RQJHMYQMSA-N 1 0 187.243 -1.744 10 0 AAAERO NC(=O)[C@@H]1CCN1[C@H]1C[NH2+]C[C@H]1O 757155860 629720072 /nfs/dbraw/zinc/72/00/72/629720072.db2.gz IHABCTXJPKQGEG-LYFYHCNISA-N 1 0 185.227 -2.121 10 0 AAAERO C/C(=C\C[NH3+])C(=O)N1CC[C@@H]1C(N)=O 757157373 629720213 /nfs/dbraw/zinc/72/02/13/629720213.db2.gz MVNUHWXTHOWMTN-XBNAYDIESA-N 1 0 197.238 -1.022 10 0 AAAERO NC(=O)[C@H]1CCN1[C@@H]1C[NH2+]C[C@H]1O 757155858 629720311 /nfs/dbraw/zinc/72/03/11/629720311.db2.gz IHABCTXJPKQGEG-FSDSQADBSA-N 1 0 185.227 -2.121 10 0 AAAERO NC(=O)[C@H]1CCN1C(=O)[C@H]1C[C@H]([NH3+])C1 757156964 629720623 /nfs/dbraw/zinc/72/06/23/629720623.db2.gz MMZVQPSAQYPYKA-FSDSQADBSA-N 1 0 197.238 -1.190 10 0 AAAERO COC[C@H](C[NH3+])N1CC[C@@H]1C(N)=O 757154696 629720804 /nfs/dbraw/zinc/72/08/04/629720804.db2.gz 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AAAERO CCNC(=O)CNC(=O)[C@@H]1C[C@@H]1[NH3+] 50458804 629820515 /nfs/dbraw/zinc/82/05/15/629820515.db2.gz FBRHPXLWSMOQNK-RITPCOANSA-N 1 0 185.227 -1.414 10 0 AAAERO C[C@H](NC(=O)[C@@H]1C[C@@H]1[NH3+])C(=O)N(C)C 50459000 629820601 /nfs/dbraw/zinc/82/06/01/629820601.db2.gz SJADCPYNSJDFBI-XVMARJQXSA-N 1 0 199.254 -1.074 10 0 AAAERO COCC[N@H+](CCO)C[C@@H](O)CO 163793928 629961940 /nfs/dbraw/zinc/96/19/40/629961940.db2.gz RYGIMGFDVNAHKW-MRVPVSSYSA-N 1 0 193.243 -1.720 10 0 AAAERO C[NH+](C)CC(=O)NC[C@@H](O)CO 167878274 629965610 /nfs/dbraw/zinc/96/56/10/629965610.db2.gz AMXUJJMTAISCAS-ZCFIWIBFSA-N 1 0 176.216 -1.983 10 0 AAAERO CCS(=O)(=O)NCCOCC[NH3+] 82591411 521680508 /nfs/dbraw/zinc/68/05/08/521680508.db2.gz QYVCCGUFAALHKL-UHFFFAOYSA-N 1 0 196.272 -1.099 10 0 AAAERO C[NH2+]CCNC(=O)COC 54244072 522007757 /nfs/dbraw/zinc/00/77/57/522007757.db2.gz DAKBXHUGZYOFIA-UHFFFAOYSA-N 1 0 146.190 -1.032 10 0 AAAERO COCC(=O)NCCOCC[NH3+] 74533557 522764094 /nfs/dbraw/zinc/76/40/94/522764094.db2.gz 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186.211 -1.205 10 0 AAAERO NC(=O)[C@H]([NH3+])CC(=O)[C@H]1CCOC1 158159502 630855323 /nfs/dbraw/zinc/85/53/23/630855323.db2.gz BDAHFWHOOQFJBN-NTSWFWBYSA-N 1 0 186.211 -1.205 10 0 AAAERO C[C@@H](O)C[N@H+](C)C[C@@H](O)CO 227148383 630855464 /nfs/dbraw/zinc/85/54/64/630855464.db2.gz FSNIBSYMYUPXPZ-RNFRBKRXSA-N 1 0 163.217 -1.348 10 0 AAAERO C[C@H](O)C[N@H+](C)C[C@@H](O)CO 227148389 630855511 /nfs/dbraw/zinc/85/55/11/630855511.db2.gz FSNIBSYMYUPXPZ-NKWVEPMBSA-N 1 0 163.217 -1.348 10 0 AAAERO NC(=O)[C@H]([NH3+])CC(=O)[C@@H]1CCOC1 158159364 630855763 /nfs/dbraw/zinc/85/57/63/630855763.db2.gz BDAHFWHOOQFJBN-PHDIDXHHSA-N 1 0 186.211 -1.205 10 0 AAAERO C[NH+](C)[C@@H]1CCN(C[C@@H](O)CO)C1 227153857 630856195 /nfs/dbraw/zinc/85/61/95/630856195.db2.gz WTOVBSJUPXJVRV-RKDXNWHRSA-N 1 0 188.271 -1.025 10 0 AAAERO C[C@@H](CO)[N@H+](C)C[C@@H](O)CO 228131562 630860118 /nfs/dbraw/zinc/86/01/18/630860118.db2.gz LKWKQXHTRKYIKK-NKWVEPMBSA-N 1 0 163.217 -1.348 10 0 AAAERO C[C@H](CO)[N@H+](C)C[C@@H](O)CO 228131573 630862382 /nfs/dbraw/zinc/86/23/82/630862382.db2.gz LKWKQXHTRKYIKK-RNFRBKRXSA-N 1 0 163.217 -1.348 10 0 AAAERO C[NH2+][C@@H](CCn1cncn1)C(N)=O 62535815 630881583 /nfs/dbraw/zinc/88/15/83/630881583.db2.gz YFLFQPNLMBHXLR-LURJTMIESA-N 1 0 183.215 -1.259 10 0 AAAERO C[C@]1(O)CC[N@H+](C[C@@H](O)CO)C1 230072800 630874542 /nfs/dbraw/zinc/87/45/42/630874542.db2.gz HNVCIVRODODWBJ-SFYZADRCSA-N 1 0 175.228 -1.204 10 0 AAAERO C[C@@]1(O)CC[N@H+](C[C@@H](O)CO)C1 230072795 630875207 /nfs/dbraw/zinc/87/52/07/630875207.db2.gz HNVCIVRODODWBJ-HTQZYQBOSA-N 1 0 175.228 -1.204 10 0 AAAERO C[NH2+][C@H](CCn1cncn1)C(N)=O 62535820 630880902 /nfs/dbraw/zinc/88/09/02/630880902.db2.gz YFLFQPNLMBHXLR-ZCFIWIBFSA-N 1 0 183.215 -1.259 10 0 AAAERO COCCNC(=O)COC1C[NH2+]C1 62809957 630882876 /nfs/dbraw/zinc/88/28/76/630882876.db2.gz NJJBKIMMZNSWMG-UHFFFAOYSA-N 1 0 188.227 -1.263 10 0 AAAERO C[NH2+]CCN(C)c1nnnn1C 62939637 630883887 /nfs/dbraw/zinc/88/38/87/630883887.db2.gz CSJJDZDSFCIEFJ-UHFFFAOYSA-N 1 0 170.220 -1.134 10 0 AAAERO C1COC[C@H](N[C@H]2CNOC2)C[NH2+]1 925864637 631056050 /nfs/dbraw/zinc/05/60/50/631056050.db2.gz LYJBUCRXJBOGOI-SFYZADRCSA-N 1 0 187.243 -1.532 10 0 AAAERO C1COC[C@@H](N[C@H]2CNOC2)C[NH2+]1 925864639 631056532 /nfs/dbraw/zinc/05/65/32/631056532.db2.gz LYJBUCRXJBOGOI-YUMQZZPRSA-N 1 0 187.243 -1.532 10 0 AAAERO C1C[C@H](N[C@@H]2CNOC2)C[NH2+]1 925859189 631056684 /nfs/dbraw/zinc/05/66/84/631056684.db2.gz FXWGJDCMJZNHCE-NKWVEPMBSA-N 1 0 157.217 -1.159 10 0 AAAERO C1C[C@@H](N[C@@H]2CNOC2)C[NH2+]1 925859200 631056732 /nfs/dbraw/zinc/05/67/32/631056732.db2.gz FXWGJDCMJZNHCE-RNFRBKRXSA-N 1 0 157.217 -1.159 10 0 AAAERO C[C@@H]1C(=O)NCCN1C[C@@H](O)CO 929487582 631094132 /nfs/dbraw/zinc/09/41/32/631094132.db2.gz MZPSIPBGYFNZTR-RNFRBKRXSA-N 1 0 188.227 -1.840 10 0 AAAERO C[C@H]1C(=O)NCCN1C[C@@H](O)CO 929487580 631095016 /nfs/dbraw/zinc/09/50/16/631095016.db2.gz MZPSIPBGYFNZTR-NKWVEPMBSA-N 1 0 188.227 -1.840 10 0 AAAERO C[C@H]1C[N@H+](C[C@@H](O)CO)C[C@@H]1O 930164738 631106899 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