smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name N/C(=[NH+]/O)N(CCO)CCO 52834021 571677356 /nfs/dbraw/zinc/67/73/56/571677356.db2.gz MEZVKKNQEQWYBR-UHFFFAOYSA-N 1 2 163.177 -2.023 10 30 AAEELO CS(=O)(=O)CC[NH2+]C/C(N)=N/O 70603360 571680726 /nfs/dbraw/zinc/68/07/26/571680726.db2.gz UQKVYSCZWMHKRP-UHFFFAOYSA-N 1 2 195.244 -1.633 10 30 AAEELO CCNC(=O)C[NH2+]C/C(N)=N/O 70605437 571681099 /nfs/dbraw/zinc/68/10/99/571681099.db2.gz FVNKHGVVJCFBKG-UHFFFAOYSA-N 1 2 174.204 -1.542 10 30 AAEELO CCNC(=O)C[NH2+][C@@H](C)/C(N)=N/O 70605443 571681520 /nfs/dbraw/zinc/68/15/20/571681520.db2.gz XWIFGOHHDJUIJH-YFKPBYRVSA-N 1 2 188.231 -1.153 10 30 AAEELO CN(C)C(=O)C[NH2+]C/C(N)=N/O 70605100 571681674 /nfs/dbraw/zinc/68/16/74/571681674.db2.gz ZQFIMWHTOHXCQV-UHFFFAOYSA-N 1 2 174.204 -1.589 10 30 AAEELO CCNC(=O)C[NH2+][C@H](C)/C(N)=N/O 70605444 571682059 /nfs/dbraw/zinc/68/20/59/571682059.db2.gz XWIFGOHHDJUIJH-RXMQYKEDSA-N 1 2 188.231 -1.153 10 30 AAEELO C[C@@H]([NH2+]CC(=O)N(C)C)/C(N)=N/O 70605107 571682406 /nfs/dbraw/zinc/68/24/06/571682406.db2.gz HRBMZOKGXIJJPO-RXMQYKEDSA-N 1 2 188.231 -1.201 10 30 AAEELO C[C@H]([NH2+]CC(=O)N(C)C)/C(N)=N/O 70605106 571682702 /nfs/dbraw/zinc/68/27/02/571682702.db2.gz HRBMZOKGXIJJPO-YFKPBYRVSA-N 1 2 188.231 -1.201 10 30 AAEELO CNC(=O)C[NH2+][C@H](C)/C(N)=N/O 70605093 571683038 /nfs/dbraw/zinc/68/30/38/571683038.db2.gz DCTIXFAZNXZCEC-SCSAIBSYSA-N 1 2 174.204 -1.543 10 30 AAEELO CC[C@@H]([NH2+]CC(N)=O)/C(N)=N/O 70604557 571683136 /nfs/dbraw/zinc/68/31/36/571683136.db2.gz VRPDNSAZKSIJKN-SCSAIBSYSA-N 1 2 174.204 -1.414 10 30 AAEELO CC[C@H]([NH2+]CC(N)=O)/C(N)=N/O 70604556 571683602 /nfs/dbraw/zinc/68/36/02/571683602.db2.gz VRPDNSAZKSIJKN-BYPYZUCNSA-N 1 2 174.204 -1.414 10 30 AAEELO CNC(=O)C[NH2+][C@@H](C)/C(N)=N/O 70605092 571683611 /nfs/dbraw/zinc/68/36/11/571683611.db2.gz DCTIXFAZNXZCEC-BYPYZUCNSA-N 1 2 174.204 -1.543 10 30 AAEELO CC(C)([NH2+]C/C(N)=N/O)C(N)=O 70607436 571684440 /nfs/dbraw/zinc/68/44/40/571684440.db2.gz CDGLDDYZMJSXQJ-UHFFFAOYSA-N 1 2 174.204 -1.414 10 30 AAEELO N/C(C[NH2+]CC(=O)NC1CC1)=N/O 70605687 571684479 /nfs/dbraw/zinc/68/44/79/571684479.db2.gz ZYBASIORQQGYTB-UHFFFAOYSA-N 1 2 186.215 -1.399 10 30 AAEELO C[C@H]([NH2+][C@H](C)/C(N)=N/O)C(N)=O 70605635 571684571 /nfs/dbraw/zinc/68/45/71/571684571.db2.gz IXWLRGAMBAVHJA-DMTCNVIQSA-N 1 2 174.204 -1.415 10 30 AAEELO CCNC(=O)[C@H](C)[NH2+]C/C(N)=N/O 70608911 571685802 /nfs/dbraw/zinc/68/58/02/571685802.db2.gz JHMBCULQDQJWGA-YFKPBYRVSA-N 1 2 188.231 -1.153 10 30 AAEELO C[C@@H]([NH2+]C/C(N)=N/O)C(=O)N(C)C 70608961 571684786 /nfs/dbraw/zinc/68/47/86/571684786.db2.gz JEXLIGHELALHOG-RXMQYKEDSA-N 1 2 188.231 -1.201 10 30 AAEELO CNC(=O)[C@H](C)[NH2+][C@@H](C)/C(N)=N/O 70608509 571684944 /nfs/dbraw/zinc/68/49/44/571684944.db2.gz XIDLDBUWYQFARR-WHFBIAKZSA-N 1 2 188.231 -1.155 10 30 AAEELO CNC(=O)[C@@H](C)[NH2+]C/C(N)=N/O 70608498 571684981 /nfs/dbraw/zinc/68/49/81/571684981.db2.gz JMYGBXOCQLCYDI-SCSAIBSYSA-N 1 2 174.204 -1.543 10 30 AAEELO CNC(=O)[C@H](C)[NH2+][C@H](C)/C(N)=N/O 70608510 571685142 /nfs/dbraw/zinc/68/51/42/571685142.db2.gz XIDLDBUWYQFARR-UHNVWZDZSA-N 1 2 188.231 -1.155 10 30 AAEELO CNC(=O)[C@@H](C)[NH2+][C@@H](C)/C(N)=N/O 70608511 571685174 /nfs/dbraw/zinc/68/51/74/571685174.db2.gz XIDLDBUWYQFARR-CRCLSJGQSA-N 1 2 188.231 -1.155 10 30 AAEELO CCCNC(=O)C[NH2+]C/C(N)=N/O 70605673 571686358 /nfs/dbraw/zinc/68/63/58/571686358.db2.gz DGDIGGDXQQXHGU-UHFFFAOYSA-N 1 2 188.231 -1.151 10 30 AAEELO C[C@@H]([NH2+][C@H](C)/C(N)=N/O)C(N)=O 70605637 571685651 /nfs/dbraw/zinc/68/56/51/571685651.db2.gz IXWLRGAMBAVHJA-QWWZWVQMSA-N 1 2 174.204 -1.415 10 30 AAEELO C[C@H]([NH2+][C@@H](C)/C(N)=N/O)C(N)=O 70605634 571685731 /nfs/dbraw/zinc/68/57/31/571685731.db2.gz IXWLRGAMBAVHJA-IMJSIDKUSA-N 1 2 174.204 -1.415 10 30 AAEELO CCNC(=O)[C@@H](C)[NH2+]C/C(N)=N/O 70608910 571686001 /nfs/dbraw/zinc/68/60/01/571686001.db2.gz JHMBCULQDQJWGA-RXMQYKEDSA-N 1 2 188.231 -1.153 10 30 AAEELO C[C@H]([NH2+][C@H](C)C(N)=O)/C(N)=N/O 70605636 571686042 /nfs/dbraw/zinc/68/60/42/571686042.db2.gz IXWLRGAMBAVHJA-IUYQGCFVSA-N 1 2 174.204 -1.415 10 30 AAEELO C[C@H]([NH2+]C/C(N)=N/O)C(=O)N(C)C 70608960 571686385 /nfs/dbraw/zinc/68/63/85/571686385.db2.gz JEXLIGHELALHOG-YFKPBYRVSA-N 1 2 188.231 -1.201 10 30 AAEELO CNC(=O)[C@@H](C)[NH2+][C@H](C)/C(N)=N/O 70608512 571687119 /nfs/dbraw/zinc/68/71/19/571687119.db2.gz XIDLDBUWYQFARR-RFZPGFLSSA-N 1 2 188.231 -1.155 10 30 AAEELO CNC(=O)[C@H](C)[NH2+]C/C(N)=N/O 70608497 571686955 /nfs/dbraw/zinc/68/69/55/571686955.db2.gz JMYGBXOCQLCYDI-BYPYZUCNSA-N 1 2 174.204 -1.543 10 30 AAEELO [NH3+]CC(=O)ON1C(=O)CCC1=O 116844622 571780112 /nfs/dbraw/zinc/78/01/12/571780112.db2.gz CQHITTQKNUZJAD-UHFFFAOYSA-N 1 2 172.140 -1.448 10 30 AAEELO CN(C)/C=[NH+]/c1no[n+]([O-])c1C(N)=O 5318913 571838807 /nfs/dbraw/zinc/83/88/07/571838807.db2.gz RYAQWPCQXRNFCS-FPYGCLRLSA-N 1 2 199.170 -1.372 10 30 AAEELO C#CC[NH2+]CC(=O)c1nnnn1C 687848967 571844617 /nfs/dbraw/zinc/84/46/17/571844617.db2.gz JFTMLEPYFDIRKO-UHFFFAOYSA-N 1 2 179.183 -1.384 10 30 AAEELO CN([NH3+])C(N)=N[N+](=O)[O-] 6378837 571867330 /nfs/dbraw/zinc/86/73/30/571867330.db2.gz SAMKYPQTJURWTO-UHFFFAOYSA-N 1 2 133.111 -1.702 10 30 AAEELO C[N@H+](CCOCCO)C/C(N)=N/O 301048562 571874050 /nfs/dbraw/zinc/87/40/50/571874050.db2.gz QPXPSSLOUBOGGZ-UHFFFAOYSA-N 1 2 191.231 -1.327 10 30 AAEELO C[N@@H+](CCOCCO)C/C(N)=N/O 301048562 571874054 /nfs/dbraw/zinc/87/40/54/571874054.db2.gz QPXPSSLOUBOGGZ-UHFFFAOYSA-N 1 2 191.231 -1.327 10 30 AAEELO C[C@@H](C#N)C[NH2+]C(CO)(CO)CO 235449131 571914178 /nfs/dbraw/zinc/91/41/78/571914178.db2.gz JUFOMKXMFQWAHL-ZETCQYMHSA-N 1 2 188.227 -1.549 10 30 AAEELO CO[C@H]([C@H]([NH3+])C=O)[C@@H](O)[C@@H](O)CO 238336495 572009311 /nfs/dbraw/zinc/00/93/11/572009311.db2.gz BKEFOISBTUIXFQ-JRTVQGFMSA-N 1 2 193.199 -2.758 10 30 AAEELO C#CCC[NH+](CC(N)=O)CC(N)=O 82494031 572029982 /nfs/dbraw/zinc/02/99/82/572029982.db2.gz WPUJFGQIQWJQPF-UHFFFAOYSA-N 1 2 183.211 -1.718 10 30 AAEELO C[C@@H](CC#N)[NH2+]C(CO)(CO)CO 235073933 572053470 /nfs/dbraw/zinc/05/34/70/572053470.db2.gz BXSHTCDPNKGNGT-ZETCQYMHSA-N 1 2 188.227 -1.406 10 30 AAEELO CC1=NN(C(N)=[NH2+])C(=O)/C1=N\O 16917104 572081110 /nfs/dbraw/zinc/08/11/10/572081110.db2.gz VRZAGLUECCZQSH-OQFOIZHKSA-N 1 2 169.144 -1.072 10 30 AAEELO N#CCCNC(=O)C[NH+]1CC(CO)C1 84989303 572087380 /nfs/dbraw/zinc/08/73/80/572087380.db2.gz DJSZAGKWTZWVPZ-UHFFFAOYSA-N 1 2 197.238 -1.060 10 30 AAEELO N#CCNC(=O)C[NH+]1CC(CO)C1 84989525 572087618 /nfs/dbraw/zinc/08/76/18/572087618.db2.gz MQGBISYWEGYSGB-UHFFFAOYSA-N 1 2 183.211 -1.450 10 30 AAEELO C#CCNC(=O)C[NH+]1CC(CO)C1 84989169 572089809 /nfs/dbraw/zinc/08/98/09/572089809.db2.gz HBRLSHDVWSZHCQ-UHFFFAOYSA-N 1 2 182.223 -1.340 10 30 AAEELO Cc1cc(=O)[nH]c(NC(N)=[NH2+])n1 196181940 572126540 /nfs/dbraw/zinc/12/65/40/572126540.db2.gz NMXJBMQFHCNHKQ-UHFFFAOYSA-N 1 2 167.172 -1.017 10 30 AAEELO OCC/[NH+]=C1\OCCN1CCO 393368165 572230393 /nfs/dbraw/zinc/23/03/93/572230393.db2.gz IEZRURDEYSLIQT-FPLPWBNLSA-N 1 2 174.200 -1.341 10 30 AAEELO C#CCONC(=O)[C@@H]1COC[C@H]1[NH3+] 307275388 572427462 /nfs/dbraw/zinc/42/74/62/572427462.db2.gz QUFDRFGQDRLFRC-RNFRBKRXSA-N 1 2 184.195 -1.359 10 30 AAEELO C#CCONC(=O)[C@H]1COC[C@H]1[NH3+] 307275387 572429084 /nfs/dbraw/zinc/42/90/84/572429084.db2.gz QUFDRFGQDRLFRC-NKWVEPMBSA-N 1 2 184.195 -1.359 10 30 AAEELO C#CCONC(=O)[C@H]1COC[C@@H]1[NH3+] 307275386 572429765 /nfs/dbraw/zinc/42/97/65/572429765.db2.gz QUFDRFGQDRLFRC-BQBZGAKWSA-N 1 2 184.195 -1.359 10 30 AAEELO CCOC(=O)CNOC(=O)C[NH3+] 238289181 572527724 /nfs/dbraw/zinc/52/77/24/572527724.db2.gz FVUYLBHQKBHJGK-UHFFFAOYSA-N 1 2 176.172 -1.444 10 30 AAEELO [NH2+]=C1N=C([O-])C(=NO)[C@H]([NH3+])N1 307803046 572552363 /nfs/dbraw/zinc/55/23/63/572552363.db2.gz RKGKSVSYDPYNJN-UWTATZPHSA-N 1 2 157.133 -1.614 10 30 AAEELO N=C1NC(=O)C(=NO)[C@H]([NH3+])N1 307803046 572552366 /nfs/dbraw/zinc/55/23/66/572552366.db2.gz RKGKSVSYDPYNJN-UWTATZPHSA-N 1 2 157.133 -1.614 10 30 AAEELO [NH2+]=C1N=C([O-])C(=NO)[C@@H]([NH3+])N1 307803033 572552860 /nfs/dbraw/zinc/55/28/60/572552860.db2.gz RKGKSVSYDPYNJN-REOHCLBHSA-N 1 2 157.133 -1.614 10 30 AAEELO N=C1NC(=O)C(=NO)[C@@H]([NH3+])N1 307803033 572552864 /nfs/dbraw/zinc/55/28/64/572552864.db2.gz RKGKSVSYDPYNJN-REOHCLBHSA-N 1 2 157.133 -1.614 10 30 AAEELO C=CC[NH2+]Cc1nnc(N)n1N 87588220 572586628 /nfs/dbraw/zinc/58/66/28/572586628.db2.gz SINSOFPORZNBPN-UHFFFAOYSA-N 1 2 168.204 -1.150 10 30 AAEELO CNC(=O)C[NH2+]C/C(N)=N/O 70199675 572660210 /nfs/dbraw/zinc/66/02/10/572660210.db2.gz SQLQUYWFGVHOCV-UHFFFAOYSA-N 1 2 160.177 -1.932 10 30 AAEELO C=CC[C@@H]1C(=O)N[C@H]([NH3+])N[C@@H]1O 306530827 572682168 /nfs/dbraw/zinc/68/21/68/572682168.db2.gz HQVBFTCZUOAKOF-HBPOCXIASA-N 1 2 171.200 -1.541 10 30 AAEELO C=CC[C@@H]1C(=O)N[C@@H]([NH3+])N[C@H]1O 306530830 572692613 /nfs/dbraw/zinc/69/26/13/572692613.db2.gz HQVBFTCZUOAKOF-VPLCAKHXSA-N 1 2 171.200 -1.541 10 30 AAEELO C[C@H](O)[C@H](O)[C@@H](O)[C@@]([NH3+])(O)C=O 238421070 572701762 /nfs/dbraw/zinc/70/17/62/572701762.db2.gz BANSZXXJENVRAT-AZGQCCRYSA-N 1 2 179.172 -3.065 10 30 AAEELO C[C@H]([NH2+]CC(N)=O)/C(N)=N/O 70604560 572707562 /nfs/dbraw/zinc/70/75/62/572707562.db2.gz OQRJRKZCBAJEKX-VKHMYHEASA-N 1 2 160.177 -1.804 10 30 AAEELO NC(=O)C[NH2+]C/C(N)=N/O 70604551 572707580 /nfs/dbraw/zinc/70/75/80/572707580.db2.gz SYMCFJGKZCWAEN-UHFFFAOYSA-N 1 2 146.150 -2.192 10 30 AAEELO C[C@@H]([NH2+]CC(N)=O)/C(N)=N/O 70604561 572708209 /nfs/dbraw/zinc/70/82/09/572708209.db2.gz OQRJRKZCBAJEKX-GSVOUGTGSA-N 1 2 160.177 -1.804 10 30 AAEELO C[C@H]([NH2+]C/C(N)=N/O)C(N)=O 70605622 572708402 /nfs/dbraw/zinc/70/84/02/572708402.db2.gz RBGWISMYOIGMCE-VKHMYHEASA-N 1 2 160.177 -1.804 10 30 AAEELO N/C(C[NH2+][C@H]1CCCNC1=O)=N\O 70606050 572708550 /nfs/dbraw/zinc/70/85/50/572708550.db2.gz ZAWZPPGTNMIGGK-YFKPBYRVSA-N 1 2 186.215 -1.399 10 30 AAEELO N/C(C[NH2+][C@@H]1CCCNC1=O)=N\O 70606051 572709529 /nfs/dbraw/zinc/70/95/29/572709529.db2.gz ZAWZPPGTNMIGGK-RXMQYKEDSA-N 1 2 186.215 -1.399 10 30 AAEELO C[C@@H]([NH2+]C/C(N)=N/O)C(N)=O 70605623 572709541 /nfs/dbraw/zinc/70/95/41/572709541.db2.gz RBGWISMYOIGMCE-GSVOUGTGSA-N 1 2 160.177 -1.804 10 30 AAEELO CC1=NN(C(N)=[NH2+])C(=O)C1=NO 307878496 572716440 /nfs/dbraw/zinc/71/64/40/572716440.db2.gz VRZAGLUECCZQSH-UHFFFAOYSA-N 1 2 169.144 -1.072 10 30 AAEELO C[N@@H+]1CCN(CC=O)C[C@H]1CO 250396202 572733378 /nfs/dbraw/zinc/73/33/78/572733378.db2.gz QWFLSUGJTLNKMY-QMMMGPOBSA-N 1 2 172.228 -1.206 10 30 AAEELO C[N@H+]1CCN(CC=O)C[C@H]1CO 250396202 572733382 /nfs/dbraw/zinc/73/33/82/572733382.db2.gz QWFLSUGJTLNKMY-QMMMGPOBSA-N 1 2 172.228 -1.206 10 30 AAEELO N/C(C[NH2+]C(CO)(CO)CO)=N\O 236185579 572735142 /nfs/dbraw/zinc/73/51/42/572735142.db2.gz NLGHSTOOLDWUSJ-UHFFFAOYSA-N 1 2 193.203 -2.962 10 30 AAEELO C#CC[NH2+]Cc1cn(CCO)nn1 85418707 572738866 /nfs/dbraw/zinc/73/88/66/572738866.db2.gz XDGUCKCNKCLWEE-UHFFFAOYSA-N 1 2 180.211 -1.007 10 30 AAEELO NC(NCCc1nc[nH]n1)=[NH+]O 70820741 572745562 /nfs/dbraw/zinc/74/55/62/572745562.db2.gz LIKJEUHHRBUOBC-UHFFFAOYSA-N 1 2 170.176 -1.359 10 30 AAEELO CN(Cc1nnc[nH]1)/C(N)=[NH+]/O 70819241 572745783 /nfs/dbraw/zinc/74/57/83/572745783.db2.gz JFVZKCGWPPMAJH-UHFFFAOYSA-N 1 2 170.176 -1.060 10 30 AAEELO CN(Cc1nc[nH]n1)/C(N)=[NH+]/O 70819241 572745788 /nfs/dbraw/zinc/74/57/88/572745788.db2.gz JFVZKCGWPPMAJH-UHFFFAOYSA-N 1 2 170.176 -1.060 10 30 AAEELO NNOC(=O)CC[NH+]1CCOCC1 85496309 572753088 /nfs/dbraw/zinc/75/30/88/572753088.db2.gz HAXSTTPPHFRJRQ-UHFFFAOYSA-N 1 2 189.215 -1.370 10 30 AAEELO C#CC[N@@H+](CCO)CC(N)=O 307912356 572764059 /nfs/dbraw/zinc/76/40/59/572764059.db2.gz XPDOWAIRWGBZSL-UHFFFAOYSA-N 1 2 156.185 -1.601 10 30 AAEELO C#CC[N@H+](CCO)CC(N)=O 307912356 572764063 /nfs/dbraw/zinc/76/40/63/572764063.db2.gz XPDOWAIRWGBZSL-UHFFFAOYSA-N 1 2 156.185 -1.601 10 30 AAEELO C[C@H](O)CN(CCO)C(N)=[NH+]O 308121742 572765311 /nfs/dbraw/zinc/76/53/11/572765311.db2.gz QSZKDUHVEPBTAE-YFKPBYRVSA-N 1 2 177.204 -1.635 10 30 AAEELO C[C@@H](O)CN(CCO)C(N)=[NH+]O 308121741 572765711 /nfs/dbraw/zinc/76/57/11/572765711.db2.gz QSZKDUHVEPBTAE-RXMQYKEDSA-N 1 2 177.204 -1.635 10 30 AAEELO CCC/[NH+]=C\[C@H](O)[C@@H](O)[C@H](O)CO 308122510 572765836 /nfs/dbraw/zinc/76/58/36/572765836.db2.gz OUUBPHWRWRWNPW-JHZRYDQESA-N 1 2 191.227 -1.458 10 30 AAEELO CCC/[NH+]=C/[C@H](O)[C@@H](O)[C@H](O)CO 308122511 572767479 /nfs/dbraw/zinc/76/74/79/572767479.db2.gz OUUBPHWRWRWNPW-NLCXAQIYSA-N 1 2 191.227 -1.458 10 30 AAEELO C=CCN1CC[NH2+][C@@H](CC(N)=O)C1=O 238553875 572803317 /nfs/dbraw/zinc/80/33/17/572803317.db2.gz IAJAZKISKBWXBM-ZETCQYMHSA-N 1 2 197.238 -1.152 10 30 AAEELO C=CCN1CC[NH2+][C@H](CC(N)=O)C1=O 238556550 572813241 /nfs/dbraw/zinc/81/32/41/572813241.db2.gz IAJAZKISKBWXBM-SSDOTTSWSA-N 1 2 197.238 -1.152 10 30 AAEELO COC[C@H](O)CN1CC[NH2+]C[C@@H]1C#N 85804475 572815658 /nfs/dbraw/zinc/81/56/58/572815658.db2.gz UJUKUIZBAMJZCC-DTWKUNHWSA-N 1 2 199.254 -1.209 10 30 AAEELO COC[C@@H](O)CN1CC[NH2+]C[C@@H]1C#N 85804480 572815778 /nfs/dbraw/zinc/81/57/78/572815778.db2.gz UJUKUIZBAMJZCC-IUCAKERBSA-N 1 2 199.254 -1.209 10 30 AAEELO N#C[C@H]1C[NH2+]CCN1CCOCCO 85804639 572816938 /nfs/dbraw/zinc/81/69/38/572816938.db2.gz FVOVGDYIZZCUCT-VIFPVBQESA-N 1 2 199.254 -1.207 10 30 AAEELO C#CC[C@@H]([NH3+])C(=O)c1nnn(C)n1 306946256 572829328 /nfs/dbraw/zinc/82/93/28/572829328.db2.gz MFDSAABXPCQFPG-RXMQYKEDSA-N 1 2 179.183 -1.257 10 30 AAEELO NC(N)=[NH+]OC[C@H](N)[C@@H]([NH3+])C(=O)[O-] 238601500 572860858 /nfs/dbraw/zinc/86/08/58/572860858.db2.gz BUNJBBARXBBXKJ-STHAYSLISA-N 1 2 191.191 -3.069 10 30 AAEELO NC(N)=[NH+]OC[C@H]([NH3+])[C@@H](N)C(=O)[O-] 238601500 572860861 /nfs/dbraw/zinc/86/08/61/572860861.db2.gz BUNJBBARXBBXKJ-STHAYSLISA-N 1 2 191.191 -3.069 10 30 AAEELO NC(N)=[NH+]OC[C@H](N)[C@H]([NH3+])C(=O)[O-] 238601518 572861508 /nfs/dbraw/zinc/86/15/08/572861508.db2.gz BUNJBBARXBBXKJ-HRFVKAFMSA-N 1 2 191.191 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10 30 AAEELO C#CC[NH+](CC#C)CC(=O)NC(N)=O 752076409 582767108 /nfs/dbraw/zinc/76/71/08/582767108.db2.gz AINOAVOTBOJBFO-UHFFFAOYSA-N 1 2 193.206 -1.250 10 30 AAEELO C#CCN1C(=O)C[C@@H]([NH3+])C1=O 846702905 583159619 /nfs/dbraw/zinc/15/96/19/583159619.db2.gz QZCHQHIJKTWLFI-RXMQYKEDSA-N 1 2 152.153 -1.294 10 30 AAEELO C#CCN1C(=O)C[C@H]([NH3+])C1=O 846702918 583159842 /nfs/dbraw/zinc/15/98/42/583159842.db2.gz QZCHQHIJKTWLFI-YFKPBYRVSA-N 1 2 152.153 -1.294 10 30 AAEELO C#CC[N@H+](C)CCS(N)(=O)=O 880080706 583425601 /nfs/dbraw/zinc/42/56/01/583425601.db2.gz BFSVEUNFWJWJQB-UHFFFAOYSA-N 1 2 176.241 -1.160 10 30 AAEELO C#CC[N@@H+](C)CCS(N)(=O)=O 880080706 583425603 /nfs/dbraw/zinc/42/56/03/583425603.db2.gz BFSVEUNFWJWJQB-UHFFFAOYSA-N 1 2 176.241 -1.160 10 30 AAEELO C#CC(=O)NC[C@H]1C[NH+]2CCN1CC2 606266251 698049040 /nfs/dbraw/zinc/04/90/40/698049040.db2.gz DZHWCSHKRHTYTQ-VIFPVBQESA-N 1 2 193.250 -1.264 10 30 AAEELO C#CC(=O)NC[C@@H]1C[NH+]2CCN1CC2 606266248 698049333 /nfs/dbraw/zinc/04/93/33/698049333.db2.gz DZHWCSHKRHTYTQ-SECBINFHSA-N 1 2 193.250 -1.264 10 30 AAEELO N#CCN1CC[NH+](CC(N)=O)CC1 70130982 343474501 /nfs/dbraw/zinc/47/45/01/343474501.db2.gz PXOKHSGXRFSNFM-UHFFFAOYSA-N 1 2 182.227 -1.387 10 30 AAEELO C=CC[C@]1(N)C(=[NH2+])NC(N)=NC1=O 75570574 166202271 /nfs/dbraw/zinc/20/22/71/166202271.db2.gz BTDPWDUONJDRBL-ZETCQYMHSA-N 1 2 181.199 -1.528 10 30 AAEELO C=CC[C@@]1(N)C(=[NH2+])NC(N)=NC1=O 75570575 166206073 /nfs/dbraw/zinc/20/60/73/166206073.db2.gz BTDPWDUONJDRBL-SSDOTTSWSA-N 1 2 181.199 -1.528 10 30 AAEELO CC[NH2+]NC(N)=N[N+](=O)[O-] 59514234 167279685 /nfs/dbraw/zinc/27/96/85/167279685.db2.gz XZSNUHNEAFDBJU-UHFFFAOYSA-N 1 2 147.138 -1.393 10 30 AAEELO Cn1cc(C(N)=[NH+]N)cn1 48735761 169036458 /nfs/dbraw/zinc/03/64/58/169036458.db2.gz UIBVPGZKKABBLO-UHFFFAOYSA-N 1 2 139.162 -1.001 10 30 AAEELO Cn1ccnc1C(N)=[NH+]N 75851444 169051796 /nfs/dbraw/zinc/05/17/96/169051796.db2.gz DJHPATNGBMSSET-UHFFFAOYSA-N 1 2 139.162 -1.001 10 30 AAEELO N#CCN1C(=O)C[C@@H]([NH3+])C1=O 216248873 169097422 /nfs/dbraw/zinc/09/74/22/169097422.db2.gz JFWKDNJDJFKBSH-SCSAIBSYSA-N 1 2 153.141 -1.404 10 30 AAEELO N#CCN1C(=O)C[C@H]([NH3+])C1=O 39059448 169097546 /nfs/dbraw/zinc/09/75/46/169097546.db2.gz JFWKDNJDJFKBSH-BYPYZUCNSA-N 1 2 153.141 -1.404 10 30 AAEELO NN=c1cncc(C(N)=[NH+]N)[nH]1 44548199 169134932 /nfs/dbraw/zinc/13/49/32/169134932.db2.gz CFUXONYMWHNDIH-UHFFFAOYSA-N 1 2 167.176 -1.659 10 30 AAEELO N[NH+]=C(N)c1cn[nH]c1 62779976 169135173 /nfs/dbraw/zinc/13/51/73/169135173.db2.gz FZHQTCQPTDNMNP-UHFFFAOYSA-N 1 2 125.135 -1.011 10 30 AAEELO N[NH+]=C(N)c1ncc2c(=O)[nH]ccn12 75851565 169135460 /nfs/dbraw/zinc/13/54/60/169135460.db2.gz RSQHISPFANFBQG-UHFFFAOYSA-N 1 2 192.182 -1.398 10 30 AAEELO NC(=O)[C@@H]([NH3+])C=O 38324732 169160236 /nfs/dbraw/zinc/16/02/36/169160236.db2.gz XGHIBMZOHPEVMK-REOHCLBHSA-N 1 2 102.093 -2.002 10 30 AAEELO NC(=O)[C@H]([NH3+])C=O 38324733 169163142 /nfs/dbraw/zinc/16/31/42/169163142.db2.gz 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NC(N)=[NH+]N1CCOCC1 34091046 169168304 /nfs/dbraw/zinc/16/83/04/169168304.db2.gz IXUYISWDRMQAKU-UHFFFAOYSA-N 1 2 144.178 -1.493 10 30 AAEELO NC(=[NH2+])NCCC[C@@H]([NH3+])[P@@H](=O)[O-] 25964420 169168322 /nfs/dbraw/zinc/16/83/22/169168322.db2.gz QJSNYLAWEFWUGH-BYPYZUCNSA-N 1 2 194.175 -1.208 10 30 AAEELO NC(=[NH2+])NCCC[C@@H]([NH3+])[P@H](=O)[O-] 25964420 169168324 /nfs/dbraw/zinc/16/83/24/169168324.db2.gz QJSNYLAWEFWUGH-BYPYZUCNSA-N 1 2 194.175 -1.208 10 30 AAEELO NC(=[NH2+])Nc1nc(N)n[nH]1 39118747 169168425 /nfs/dbraw/zinc/16/84/25/169168425.db2.gz KBXZZZJEEKUPNJ-UHFFFAOYSA-N 1 2 141.138 -1.708 10 30 AAEELO NC(=[NH2+])NC(=O)NC[C@H](O)CO 40898307 169168427 /nfs/dbraw/zinc/16/84/27/169168427.db2.gz WPWWGHQLFQQZHT-VKHMYHEASA-N 1 2 176.176 -2.677 10 30 AAEELO NC(=[NH2+])NC(=O)c1ncc(N)nc1N 73140804 169168461 /nfs/dbraw/zinc/16/84/61/169168461.db2.gz LSESKQAQXCAXMF-UHFFFAOYSA-N 1 2 195.186 -1.945 10 30 AAEELO [NH3+][C@@H]1CC(=O)N(O)C1=O 117510462 169250716 /nfs/dbraw/zinc/25/07/16/169250716.db2.gz BWUBGRMKMAHYCO-UWTATZPHSA-N 1 2 130.103 -1.538 10 30 AAEELO [NH3+][C@H]1CC(=O)N(O)C1=O 39094957 169270939 /nfs/dbraw/zinc/27/09/39/169270939.db2.gz BWUBGRMKMAHYCO-REOHCLBHSA-N 1 2 130.103 -1.538 10 30 AAEELO Nc1cn(CC(=O)NO)c[nH+]1 36438431 169300585 /nfs/dbraw/zinc/30/05/85/169300585.db2.gz CQQGYYCDNAAKJF-UHFFFAOYSA-N 1 2 156.145 -1.029 10 30 AAEELO O=CC[NH+](CCO)CCO 50141891 169396507 /nfs/dbraw/zinc/39/65/07/169396507.db2.gz LYWLOVNPETWUDH-UHFFFAOYSA-N 1 2 147.174 -1.528 10 30 AAEELO O=CCN1CC[NH+](CCO)CC1 50132218 169397021 /nfs/dbraw/zinc/39/70/21/169397021.db2.gz WTHCQNBVQORLRQ-UHFFFAOYSA-N 1 2 172.228 -1.205 10 30 AAEELO NOC(=O)C[NH3+] 33639749 171051428 /nfs/dbraw/zinc/05/14/28/171051428.db2.gz QRCJVAADFAROKA-UHFFFAOYSA-N 1 2 90.082 -1.638 10 30 AAEELO N#CCC[NH2+]CC(N)=O 34936547 171057273 /nfs/dbraw/zinc/05/72/73/171057273.db2.gz SBSUGCOMUJJGHG-UHFFFAOYSA-N 1 2 127.147 -1.025 10 30 AAEELO [NH2+]=C(NO)NC[C@@H]([NH3+])C(=O)[O-] 38476030 171069069 /nfs/dbraw/zinc/06/90/69/171069069.db2.gz RPHCSGPGZUWMRV-UWTATZPHSA-N 1 2 162.149 -2.308 10 30 AAEELO [NH3+]CC(=O)ON1CCOCC1 39058152 171071640 /nfs/dbraw/zinc/07/16/40/171071640.db2.gz SSHFQHNJYCRHKY-UHFFFAOYSA-N 1 2 160.173 -1.265 10 30 AAEELO N#C[C@@H]([NH3+])[C@@H]1C[C@H]1C(N)=O 39063768 171072524 /nfs/dbraw/zinc/07/25/24/171072524.db2.gz KKRFJOOBYWWXBW-UOWFLXDJSA-N 1 2 139.158 -1.041 10 30 AAEELO N/C(C[NH+]1C[C@@H](O)[C@H](O)C1)=N\O 236181573 344776691 /nfs/dbraw/zinc/77/66/91/344776691.db2.gz BSMKOEYJLRGJCI-RFZPGFLSSA-N 1 2 175.188 -2.230 10 30 AAEELO N[NH+]=C(N)c1ccc(=O)[nH]n1 236198838 344777442 /nfs/dbraw/zinc/77/74/42/344777442.db2.gz INHDMDRKICALOI-UHFFFAOYSA-N 1 2 153.145 -1.651 10 30 AAEELO N/C(=[NH+]\O)N1C[C@H](O)[C@@H](O)C1 236215610 344777783 /nfs/dbraw/zinc/77/77/83/344777783.db2.gz WVDVTDKGKBYRSI-IMJSIDKUSA-N 1 2 161.161 -2.272 10 30 AAEELO CNC(NCc1n[nH]c(=O)[nH]1)=[NH+]C 306977125 345730099 /nfs/dbraw/zinc/73/00/99/345730099.db2.gz 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128984969 343841750 /nfs/dbraw/zinc/84/17/50/343841750.db2.gz RWONASGFSMEPBG-BYPYZUCNSA-N 1 2 155.157 -1.468 10 30 AAEELO C#CC[C@@H]([NH3+])C(=O)NC(N)=O 128985175 343841878 /nfs/dbraw/zinc/84/18/78/343841878.db2.gz RWONASGFSMEPBG-SCSAIBSYSA-N 1 2 155.157 -1.468 10 30 AAEELO NC(=O)[C@H]1COCCN1/C(N)=[NH+]/O 129980627 343859401 /nfs/dbraw/zinc/85/94/01/343859401.db2.gz OSNFDZSSZXPPHZ-SCSAIBSYSA-N 1 2 188.187 -2.124 10 30 AAEELO NC(=O)[C@@H]1COCCN1/C(N)=[NH+]/O 129980825 343859495 /nfs/dbraw/zinc/85/94/95/343859495.db2.gz OSNFDZSSZXPPHZ-BYPYZUCNSA-N 1 2 188.187 -2.124 10 30 AAEELO Cn1cc([C@H]([NH3+])C(=O)NO)cn1 149428522 344066092 /nfs/dbraw/zinc/06/60/92/344066092.db2.gz AVHNFQANVFEDAS-YFKPBYRVSA-N 1 2 170.172 -1.075 10 30 AAEELO Cn1cc([C@@H]([NH3+])C(=O)NO)cn1 149428725 344066258 /nfs/dbraw/zinc/06/62/58/344066258.db2.gz AVHNFQANVFEDAS-RXMQYKEDSA-N 1 2 170.172 -1.075 10 30 AAEELO N/C(=[NH+]\O)N1CCOC[C@H]1CO 159324680 344142481 /nfs/dbraw/zinc/14/24/81/344142481.db2.gz 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