smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C1CN(c2nn[nH]n2)CC[NH2+]1 83339594 1447108322 /nfs/dbraw/zinc/10/83/22/1447108322.db2.gz QVRRFUBHIKPJRJ-UHFFFAOYSA-N 1 2 154.177 -1.391 50 0 AAAALO CNC(=O)c1noc(C[NH3+])n1 33414645 343104587 /nfs/dbraw/zinc/10/45/87/343104587.db2.gz IHCLUHJPHXLHTB-UHFFFAOYSA-N 1 2 156.145 -1.112 50 0 in-vitro AAAALO CN1CC[NH2+][C@H](C(N)=O)C1 38893055 343191967 /nfs/dbraw/zinc/19/19/67/343191967.db2.gz YAHDLMZDDPWDHQ-YFKPBYRVSA-N 1 2 143.190 -1.625 50 0 AAAALO CC(=O)N1CC[NH2+][C@H](C(=O)N(C)C)C1 72343372 166263151 /nfs/dbraw/zinc/26/31/51/166263151.db2.gz HFRSHWJIXGHTSS-QMMMGPOBSA-N 1 2 199.254 -1.105 50 0 in-vitro AAAALO CC(=O)N1CC[NH2+][C@@H](C(=O)N(C)C)C1 72343373 166264200 /nfs/dbraw/zinc/26/42/00/166264200.db2.gz HFRSHWJIXGHTSS-MRVPVSSYSA-N 1 2 199.254 -1.105 50 0 in-vitro AAAALO CC(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(N)=O 5114220 166279922 /nfs/dbraw/zinc/27/99/22/166279922.db2.gz JEJJSUSQDDAEKQ-ZETCQYMHSA-N 1 2 196.210 -1.058 50 0 in-vitro AAAALO CC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(N)=O 5114220 166279923 /nfs/dbraw/zinc/27/99/23/166279923.db2.gz JEJJSUSQDDAEKQ-ZETCQYMHSA-N 1 2 196.210 -1.058 50 0 in-vitro AAAALO CC(=O)N[C@H](Cc1c[nH+]c[nH]1)C(N)=O 95347995 166282387 /nfs/dbraw/zinc/28/23/87/166282387.db2.gz JEJJSUSQDDAEKQ-SSDOTTSWSA-N 1 2 196.210 -1.058 50 0 in-vitro AAAALO CC(=O)N[C@H](Cc1c[nH]c[nH+]1)C(N)=O 95347995 166282389 /nfs/dbraw/zinc/28/23/89/166282389.db2.gz JEJJSUSQDDAEKQ-SSDOTTSWSA-N 1 2 196.210 -1.058 50 0 in-vitro AAAALO CC(=O)OC[C@@H]1[NH2+]CCNC1=O 95830738 166288693 /nfs/dbraw/zinc/28/86/93/166288693.db2.gz XTGDCRJDEGKJIS-LURJTMIESA-N 1 2 172.184 -1.363 50 0 AAAALO CC(=O)OC[C@H]1[NH2+]CCNC1=O 95830737 166288944 /nfs/dbraw/zinc/28/89/44/166288944.db2.gz XTGDCRJDEGKJIS-ZCFIWIBFSA-N 1 2 172.184 -1.363 50 0 AAAALO CC[NH+]1CCN(S(N)(=O)=O)CC1 36924176 167211065 /nfs/dbraw/zinc/21/10/65/167211065.db2.gz BAVMVXJZYYDDHT-UHFFFAOYSA-N 1 2 193.272 -1.173 50 0 in-vitro AAAALO CCNC(=O)C[C@@H]1[NH2+]CCNC1=O 66152750 167236769 /nfs/dbraw/zinc/23/67/69/167236769.db2.gz VFIGITLUALCZKJ-LURJTMIESA-N 1 2 185.227 -1.399 50 0 AAAALO CCNC(=O)C[C@H]1[NH2+]CCNC1=O 66152749 167240378 /nfs/dbraw/zinc/24/03/78/167240378.db2.gz VFIGITLUALCZKJ-ZCFIWIBFSA-N 1 2 185.227 -1.399 50 0 AAAALO C[NH+](C)[C@H]1CS(=O)(=O)C[C@H]1O 4226930 167852716 /nfs/dbraw/zinc/85/27/16/167852716.db2.gz XPPKKRAJTWMTRB-NTSWFWBYSA-N 1 2 179.241 -1.294 50 0 AAAALO C[NH2+]C[C@H]([NH3+])C(=O)[O-] 95483601 168010334 /nfs/dbraw/zinc/01/03/34/168010334.db2.gz UJVHVMNGOZXSOZ-VKHMYHEASA-N 1 2 118.136 -1.382 50 0 biogenic,in-vitro AAAALO COC(=O)C1([NH3+])COC1 87548165 168082230 /nfs/dbraw/zinc/08/22/30/168082230.db2.gz UPNLQRIRTAHAGA-UHFFFAOYSA-N 1 2 131.131 -1.113 50 0 in-vitro AAAALO COC(=O)CC[N@@H+]1CCNC(=O)C1 57461024 168086817 /nfs/dbraw/zinc/08/68/17/168086817.db2.gz WOVNCSOUAOXUIN-UHFFFAOYSA-N 1 2 186.211 -1.019 50 0 AAAALO COC(=O)CC[N@H+]1CCNC(=O)C1 57461024 168086818 /nfs/dbraw/zinc/08/68/18/168086818.db2.gz WOVNCSOUAOXUIN-UHFFFAOYSA-N 1 2 186.211 -1.019 50 0 AAAALO COC(=O)C[C@@H]1[NH2+]CCNC1=O 36007031 168094691 /nfs/dbraw/zinc/09/46/91/168094691.db2.gz IPEHBEGTVNYMPV-YFKPBYRVSA-N 1 2 172.184 -1.363 50 0 in-vitro AAAALO COC(=O)C[C@@H]1[NH2+]CCN(C)C1=O 39115161 168095007 /nfs/dbraw/zinc/09/50/07/168095007.db2.gz FFDKLVYNKNGVEV-LURJTMIESA-N 1 2 186.211 -1.020 50 0 AAAALO COC(=O)C[C@H]1[NH2+]CCNC1=O 36007030 168096732 /nfs/dbraw/zinc/09/67/32/168096732.db2.gz IPEHBEGTVNYMPV-RXMQYKEDSA-N 1 2 172.184 -1.363 50 0 in-vitro AAAALO COC(=O)C[C@H]1[NH2+]CCN(C)C1=O 39115160 168097284 /nfs/dbraw/zinc/09/72/84/168097284.db2.gz FFDKLVYNKNGVEV-ZCFIWIBFSA-N 1 2 186.211 -1.020 50 0 AAAALO COC(=O)[C@@H]([NH3+])[C@H](O)C(=O)OC 22058071 168106680 /nfs/dbraw/zinc/10/66/80/168106680.db2.gz FKPFNKFGJIMFFG-IMJSIDKUSA-N 1 2 177.156 -1.979 50 0 in-vitro AAAALO COC(=O)[C@@H]([NH3+])CN1CCOCC1 45375453 168107007 /nfs/dbraw/zinc/10/70/07/168107007.db2.gz LEEBLTYUTNSMLI-ZETCQYMHSA-N 1 2 188.227 -1.181 50 0 biogenic AAAALO COC(=O)[C@@H]([NH3+])CC(N)=O 21991932 168108459 /nfs/dbraw/zinc/10/84/59/168108459.db2.gz XWBUDPXCXXQEOU-VKHMYHEASA-N 1 2 146.146 -1.638 50 0 AAAALO COC(=O)[C@@H]1C[C@@H](O)C[NH2+]1 53084098 168111369 /nfs/dbraw/zinc/11/13/69/168111369.db2.gz ZORHSASAYVIBLY-UHNVWZDZSA-N 1 2 145.158 -1.118 50 0 biogenic,in-vitro AAAALO COC(=O)[C@@H]1C[NH2+]CC(=O)N1 34287783 168111402 /nfs/dbraw/zinc/11/14/02/168111402.db2.gz YPHRCQHMSQLRIC-BYPYZUCNSA-N 1 2 158.157 -1.753 50 0 in-vitro AAAALO COC(=O)[C@@H]1C[NH2+]CCN1C(C)=O 39115194 168111657 /nfs/dbraw/zinc/11/16/57/168111657.db2.gz QSVNWNACIFWWIP-ZETCQYMHSA-N 1 2 186.211 -1.020 50 0 AAAALO COC(=O)[C@@H]1C[C@H](O)C[NH2+]1 53993789 168112130 /nfs/dbraw/zinc/11/21/30/168112130.db2.gz ZORHSASAYVIBLY-WHFBIAKZSA-N 1 2 145.158 -1.118 50 0 in-vitro AAAALO COC(=O)[C@@H]1[NH2+]CC[C@@H]1O 39058897 168112991 /nfs/dbraw/zinc/11/29/91/168112991.db2.gz YIKYEFZGORKEBX-CRCLSJGQSA-N 1 2 145.158 -1.118 50 0 in-vitro AAAALO COC(=O)[C@@H]1[NH2+]CC[C@H]1O 83267959 168114117 /nfs/dbraw/zinc/11/41/17/168114117.db2.gz YIKYEFZGORKEBX-RFZPGFLSSA-N 1 2 145.158 -1.118 50 0 AAAALO COC(=O)[C@H]([NH3+])CN1CCOCC1 45375451 168119768 /nfs/dbraw/zinc/11/97/68/168119768.db2.gz LEEBLTYUTNSMLI-SSDOTTSWSA-N 1 2 188.227 -1.181 50 0 biogenic AAAALO COC(=O)[C@H]([NH3+])CC(N)=O 32098738 168119869 /nfs/dbraw/zinc/11/98/69/168119869.db2.gz XWBUDPXCXXQEOU-GSVOUGTGSA-N 1 2 146.146 -1.638 50 0 in-vitro AAAALO COC(=O)[C@H]1C[C@H](O)C[NH2+]1 53993790 168122694 /nfs/dbraw/zinc/12/26/94/168122694.db2.gz ZORHSASAYVIBLY-CRCLSJGQSA-N 1 2 145.158 -1.118 50 0 in-vitro AAAALO COC(=O)[C@H]1C[NH2+]CC(=O)N1 34287784 168123202 /nfs/dbraw/zinc/12/32/02/168123202.db2.gz YPHRCQHMSQLRIC-SCSAIBSYSA-N 1 2 158.157 -1.753 50 0 in-vitro AAAALO COC(=O)[C@H]1C[C@@H](O)C[NH2+]1 53993791 168123265 /nfs/dbraw/zinc/12/32/65/168123265.db2.gz ZORHSASAYVIBLY-RFZPGFLSSA-N 1 2 145.158 -1.118 50 0 in-vitro AAAALO COC(=O)[C@H]1C[NH2+]CCN1C(C)=O 39115193 168123496 /nfs/dbraw/zinc/12/34/96/168123496.db2.gz QSVNWNACIFWWIP-SSDOTTSWSA-N 1 2 186.211 -1.020 50 0 AAAALO COC(=O)[C@H]1[NH2+]CC[C@H]1O 39058889 168124215 /nfs/dbraw/zinc/12/42/15/168124215.db2.gz YIKYEFZGORKEBX-UHNVWZDZSA-N 1 2 145.158 -1.118 50 0 in-vitro AAAALO COC(=O)[C@H]1[NH2+]CC[C@@H]1O 39058890 168124763 /nfs/dbraw/zinc/12/47/63/168124763.db2.gz YIKYEFZGORKEBX-WHFBIAKZSA-N 1 2 145.158 -1.118 50 0 in-vitro AAAALO CS(=O)(=O)Cc1n[nH]c(C[NH3+])n1 61843808 168292312 /nfs/dbraw/zinc/29/23/12/168292312.db2.gz STLVZUGACNSDRK-UHFFFAOYSA-N 1 2 190.228 -1.192 50 0 AAAALO CS(=O)(=O)Cc1nnc(C[NH3+])[nH]1 61843808 168292314 /nfs/dbraw/zinc/29/23/14/168292314.db2.gz STLVZUGACNSDRK-UHFFFAOYSA-N 1 2 190.228 -1.192 50 0 AAAALO Cn1nc2n(c1=O)CC[NH2+]C2 85438240 169062874 /nfs/dbraw/zinc/06/28/74/169062874.db2.gz UXJQJZWSAVORIW-UHFFFAOYSA-N 1 2 154.173 -1.315 50 0 in-vitro AAAALO NC(=[NH2+])NC[C@@H]([NH3+])C(=O)[O-] 1576365 169137590 /nfs/dbraw/zinc/13/75/90/169137590.db2.gz XNBJHKABANTVCP-UWTATZPHSA-N 1 2 146.150 -2.119 50 0 in-vitro AAAALO NC(=[NH2+])NC[C@H]([NH3+])C(=O)[O-] 2384694 169138125 /nfs/dbraw/zinc/13/81/25/169138125.db2.gz XNBJHKABANTVCP-REOHCLBHSA-N 1 2 146.150 -2.119 50 0 in-vitro AAAALO N[NH+]=C(N)N 8034829 169139148 /nfs/dbraw/zinc/13/91/48/169139148.db2.gz HAMNKKUPIHEESI-UHFFFAOYSA-N 1 2 74.087 -1.657 50 0 investigational AAAALO NC(=O)C([NH3+])C(N)=O 1674132 169146640 /nfs/dbraw/zinc/14/66/40/169146640.db2.gz GFQBSQXXHYLABK-UHFFFAOYSA-N 1 2 117.108 -2.716 50 0 in-vitro AAAALO NC(=O)CN1CC[NH2+]CC1=O 97922857 169151656 /nfs/dbraw/zinc/15/16/56/169151656.db2.gz GTSLIQJQUYVAFZ-UHFFFAOYSA-N 1 2 157.173 -2.097 50 0 in-vitro AAAALO NC(=O)NCC[NH+]1CCOCC1 20790783 169157642 /nfs/dbraw/zinc/15/76/42/169157642.db2.gz VDEJXKBCCWFYRL-UHFFFAOYSA-N 1 2 173.216 -1.013 50 0 in-vitro AAAALO NC(=O)NC1NCC[NH2+]1 38864359 169158357 /nfs/dbraw/zinc/15/83/57/169158357.db2.gz HJOKGKCVJCJKNJ-UHFFFAOYSA-N 1 2 130.151 -1.869 50 0 AAAALO NC(=O)[C@@H]1Cc2nc[nH]c2C[NH2+]1 34385468 169160578 /nfs/dbraw/zinc/16/05/78/169160578.db2.gz PKHMCXYXGDYUJF-YFKPBYRVSA-N 1 2 166.184 -1.091 50 0 biogenic,in-vitro AAAALO NC(=O)[C@H]1Cc2nc[nH]c2C[NH2+]1 34385467 169163945 /nfs/dbraw/zinc/16/39/45/169163945.db2.gz PKHMCXYXGDYUJF-RXMQYKEDSA-N 1 2 166.184 -1.091 50 0 biogenic,in-vitro AAAALO [NH3+]C(CO)CO 1609469 169167403 /nfs/dbraw/zinc/16/74/03/169167403.db2.gz KJJPLEZQSCZCKE-UHFFFAOYSA-N 1 2 91.110 -1.702 50 0 biogenic,in-vitro AAAALO [NH3+]C(CO)(CO)CO 896695 169167871 /nfs/dbraw/zinc/16/78/71/169167871.db2.gz LENZDBCJOHFCAS-UHFFFAOYSA-N 1 2 121.136 -2.339 50 0 fda,metabolite AAAALO [NH3+]CCn1c(=O)cc(O)[nH]c1=O 142319778 169187080 /nfs/dbraw/zinc/18/70/80/169187080.db2.gz SLPCQXJJECIQSZ-UHFFFAOYSA-N 1 2 171.156 -1.586 50 0 AAAALO NC(=O)[C@H](CC(=O)[O-])[NH2+]CC[NH3+] 57218539 169189974 /nfs/dbraw/zinc/18/99/74/169189974.db2.gz DLNTVPOQWOVDCF-BYPYZUCNSA-N 1 2 175.188 -2.137 50 0 in-vitro AAAALO NC(=O)[C@@H](CC(=O)[O-])[NH2+]CC[NH3+] 57218540 169190402 /nfs/dbraw/zinc/19/04/02/169190402.db2.gz DLNTVPOQWOVDCF-SCSAIBSYSA-N 1 2 175.188 -2.137 50 0 in-vitro AAAALO [NH3+]CC[NH2+]CCS(=O)(=O)[O-] 38615690 169191376 /nfs/dbraw/zinc/19/13/76/169191376.db2.gz IVGRSQBDVIJNDA-UHFFFAOYSA-N 1 2 168.218 -1.578 50 0 in-vitro AAAALO [NH3+]CCc1n[nH]c(=O)[nH]1 19088658 169199488 /nfs/dbraw/zinc/19/94/88/169199488.db2.gz WLCYCYCYWDHXAO-UHFFFAOYSA-N 1 2 128.135 -1.401 50 0 in-vitro AAAALO [NH3+]CCn1[nH]c(=O)ccc1=O 19798159 169201153 /nfs/dbraw/zinc/20/11/53/169201153.db2.gz KCIFZAWTIOZTBL-UHFFFAOYSA-N 1 2 155.157 -1.092 50 0 in-vitro AAAALO [NH3+]C[C@@H]([NH3+])C(=O)[O-] 19363627 169203547 /nfs/dbraw/zinc/20/35/47/169203547.db2.gz PECYZEOJVXMISF-UWTATZPHSA-N 1 2 104.109 -1.643 50 0 endogenous,in-vitro AAAALO [NH3+]C[C@H]([NH3+])C(=O)[O-] 19363628 169211137 /nfs/dbraw/zinc/21/11/37/169211137.db2.gz PECYZEOJVXMISF-REOHCLBHSA-N 1 2 104.109 -1.643 50 0 endogenous,in-man AAAALO [NH3+]Cc1cc(=O)n2nc[nH]c2n1 100285856 169218991 /nfs/dbraw/zinc/21/89/91/169218991.db2.gz FFBVJDHZCGBZGR-UHFFFAOYSA-N 1 2 165.156 -1.124 50 0 AAAALO [NH3+]Cc1n[nH]c(=O)[nH]1 31425168 169228648 /nfs/dbraw/zinc/22/86/48/169228648.db2.gz OSAGTWDZBBHEAO-UHFFFAOYSA-N 1 2 114.108 -1.031 50 0 in-vitro AAAALO [NH3+]CC1=NC(=O)CC(=O)N1 82450186 169228692 /nfs/dbraw/zinc/22/86/92/169228692.db2.gz GZIJTQYMBKLESU-UHFFFAOYSA-N 1 2 141.130 -1.066 50 0 AAAALO NC(=O)c1noc(C[NH3+])n1 22203993 169229950 /nfs/dbraw/zinc/22/99/50/169229950.db2.gz UGBKIASKQJZAFA-UHFFFAOYSA-N 1 2 142.118 -1.373 50 0 in-vitro AAAALO N[NH+]=C1NCCCN1 2169333 169236971 /nfs/dbraw/zinc/23/69/71/169236971.db2.gz VEBLDPFXTFBZMX-UHFFFAOYSA-N 1 2 114.152 -1.201 50 0 AAAALO NNCC[NH+]1CCOCC1 19171887 169237154 /nfs/dbraw/zinc/23/71/54/169237154.db2.gz MEXIDHXEOHJKLS-UHFFFAOYSA-N 1 2 145.206 -1.218 50 0 in-vitro AAAALO NNc1ccc(C(N)=O)n[nH+]1 5842953 169237432 /nfs/dbraw/zinc/23/74/32/169237432.db2.gz WRYZEGZNBYOMLE-UHFFFAOYSA-N 1 2 153.145 -1.139 50 0 in-man AAAALO [NH3+][C@@H]1CCC(=O)NC1=O 5133397 169250617 /nfs/dbraw/zinc/25/06/17/169250617.db2.gz NPWMTBZSRRLQNJ-GSVOUGTGSA-N 1 2 128.131 -1.250 50 0 in-vitro AAAALO [NH3+][C@@H]1CC(=O)NC1=O 24694632 169251019 /nfs/dbraw/zinc/25/10/19/169251019.db2.gz YDNMHDRXNOHCJH-UWTATZPHSA-N 1 2 114.104 -1.640 50 0 in-vivo AAAALO [NH3+][C@@H]1COC1=O 25695493 169256420 /nfs/dbraw/zinc/25/64/20/169256420.db2.gz NEUYIGRTSOYBCJ-UWTATZPHSA-N 1 2 87.078 -1.130 50 0 AAAALO [NH3+][C@@H]1NC(=O)C(CO)(CO)S1 71260651 169259928 /nfs/dbraw/zinc/25/99/28/169259928.db2.gz IKTNSKBOYUPVSL-SCSAIBSYSA-N 1 2 178.213 -2.185 50 0 AAAALO [NH3+][C@@]1(C(=O)[O-])CC[NH2+]C1 20286389 169260480 /nfs/dbraw/zinc/26/04/80/169260480.db2.gz DWAKXSZUASEUHH-YFKPBYRVSA-N 1 2 130.147 -1.238 50 0 biogenic,in-vitro AAAALO [NH3+][C@H](CO)c1nnc[nH]1 42040945 169266259 /nfs/dbraw/zinc/26/62/59/169266259.db2.gz DLDMLDYBQNQUIB-GSVOUGTGSA-N 1 2 128.135 -1.203 50 0 AAAALO [NH3+][C@H](CO)c1nc[nH]n1 42040945 169266260 /nfs/dbraw/zinc/26/62/60/169266260.db2.gz DLDMLDYBQNQUIB-GSVOUGTGSA-N 1 2 128.135 -1.203 50 0 AAAALO [NH3+][C@H]1CC(=O)NC1=O 5134830 169270563 /nfs/dbraw/zinc/27/05/63/169270563.db2.gz YDNMHDRXNOHCJH-REOHCLBHSA-N 1 2 114.104 -1.640 50 0 in-vivo AAAALO [NH3+][C@H]1CCC(=O)NC1=O 5133401 169270999 /nfs/dbraw/zinc/27/09/99/169270999.db2.gz NPWMTBZSRRLQNJ-VKHMYHEASA-N 1 2 128.131 -1.250 50 0 in-vitro AAAALO [NH3+][C@H]1COC1=O 33369666 169276680 /nfs/dbraw/zinc/27/66/80/169276680.db2.gz NEUYIGRTSOYBCJ-REOHCLBHSA-N 1 2 87.078 -1.130 50 0 AAAALO [NH3+][C@H]1NC(=O)C(CO)(CO)S1 71260650 169279134 /nfs/dbraw/zinc/27/91/34/169279134.db2.gz IKTNSKBOYUPVSL-BYPYZUCNSA-N 1 2 178.213 -2.185 50 0 AAAALO [NH3+][C@]1(C(=O)[O-])CC[NH2+]C1 19851354 169280634 /nfs/dbraw/zinc/28/06/34/169280634.db2.gz DWAKXSZUASEUHH-RXMQYKEDSA-N 1 2 130.147 -1.238 50 0 biogenic,in-vitro AAAALO O=C(C[C@@H]1[NH2+]CCNC1=O)NC1CC1 95117667 169322160 /nfs/dbraw/zinc/32/21/60/169322160.db2.gz HJMBRFAFAZBECD-ZETCQYMHSA-N 1 2 197.238 -1.257 50 0 AAAALO O=C(C[C@H]1[NH2+]CCNC1=O)NC1CC1 95117666 169322818 /nfs/dbraw/zinc/32/28/18/169322818.db2.gz HJMBRFAFAZBECD-SSDOTTSWSA-N 1 2 197.238 -1.257 50 0 AAAALO O=C1C[N@H+](CCO)CCN1 4202822 169377128 /nfs/dbraw/zinc/37/71/28/169377128.db2.gz DPUICVIJDAOKBK-UHFFFAOYSA-N 1 2 144.174 -1.590 50 0 in-vitro AAAALO O=C1C[N@@H+](CCO)CCN1 4202822 169377130 /nfs/dbraw/zinc/37/71/30/169377130.db2.gz DPUICVIJDAOKBK-UHFFFAOYSA-N 1 2 144.174 -1.590 50 0 in-vitro AAAALO O=C1CNCC[NH2+]C1 113468350 169378120 /nfs/dbraw/zinc/37/81/20/169378120.db2.gz XCAJGLRJDUVZRK-UHFFFAOYSA-N 1 2 114.148 -1.252 50 0 in-vitro AAAALO O=C1C[NH2+]CN1 89223941 169378156 /nfs/dbraw/zinc/37/81/56/169378156.db2.gz GVONPBONFIJAHJ-UHFFFAOYSA-N 1 2 86.094 -1.337 50 0 in-vitro AAAALO O=C1CNC(=O)[C@H](Cc2c[nH+]c[nH]2)N1 4899714 169378535 /nfs/dbraw/zinc/37/85/35/169378535.db2.gz FYFJTCMGWLBLPG-LURJTMIESA-N 1 2 194.194 -1.433 50 0 in-vitro AAAALO O=C1CNC(=O)[C@H](Cc2c[nH]c[nH+]2)N1 4899714 169378536 /nfs/dbraw/zinc/37/85/36/169378536.db2.gz FYFJTCMGWLBLPG-LURJTMIESA-N 1 2 194.194 -1.433 50 0 in-vitro AAAALO O=C1C[NH2+]C[C@H](CO)N1 95397343 169378909 /nfs/dbraw/zinc/37/89/09/169378909.db2.gz AOUYCCFUYHPVGG-SCSAIBSYSA-N 1 2 130.147 -1.933 50 0 AAAALO O=C1NCC[NH2+][C@H]1CCO 19090523 169386348 /nfs/dbraw/zinc/38/63/48/169386348.db2.gz BPSUTPWFOVDISE-YFKPBYRVSA-N 1 2 144.174 -1.543 50 0 in-vitro AAAALO O=C1NCC[NH2+][C@@H]1CCO 19090526 169386720 /nfs/dbraw/zinc/38/67/20/169386720.db2.gz BPSUTPWFOVDISE-RXMQYKEDSA-N 1 2 144.174 -1.543 50 0 in-vitro AAAALO O=c1[nH]nc2n1CC[NH2+]C2 25950332 171044211 /nfs/dbraw/zinc/04/42/11/171044211.db2.gz SWOTWEKUILBXMG-UHFFFAOYSA-N 1 2 140.146 -1.325 50 0 in-vitro AAAALO NC(=O)c1c[nH+]c(N)nc1N 75539919 171067467 /nfs/dbraw/zinc/06/74/67/171067467.db2.gz VULZVYGZVOMUKU-UHFFFAOYSA-N 1 2 153.145 -1.260 50 0 AAAALO C[NH+](C)[C@H]1CS(=O)(=O)C[C@@H]1O 4226928 342988826 /nfs/dbraw/zinc/98/88/26/342988826.db2.gz XPPKKRAJTWMTRB-WDSKDSINSA-N 1 2 179.241 -1.294 50 0 AAAALO C[NH+](C)[C@@H]1CS(=O)(=O)C[C@@H]1O 4226927 342988837 /nfs/dbraw/zinc/98/88/37/342988837.db2.gz XPPKKRAJTWMTRB-RITPCOANSA-N 1 2 179.241 -1.294 50 0 AAAALO C[NH+](C)[C@@H]1CS(=O)(=O)C[C@H]1O 4226929 342989131 /nfs/dbraw/zinc/98/91/31/342989131.db2.gz XPPKKRAJTWMTRB-PHDIDXHHSA-N 1 2 179.241 -1.294 50 0 AAAALO CNC(N)=[NH+]N 4804787 342996215 /nfs/dbraw/zinc/99/62/15/342996215.db2.gz QAUFIQWONOAGSU-UHFFFAOYSA-N 1 2 88.114 -1.396 50 0 in-vitro AAAALO CN1C(=O)C[C@H]([NH3+])C1=O 31992613 343095277 /nfs/dbraw/zinc/09/52/77/343095277.db2.gz MAAOXKYXACWXIW-VKHMYHEASA-N 1 2 128.131 -1.298 50 0 in-vitro AAAALO C[NH+]1CCN(S(N)(=O)=O)CC1 34273847 343115294 /nfs/dbraw/zinc/11/52/94/343115294.db2.gz NMAOAFBQWWLHQG-UHFFFAOYSA-N 1 2 179.245 -1.563 50 0 AAAALO CN1CC[NH2+][C@@H](C(N)=O)C1 38893056 343192044 /nfs/dbraw/zinc/19/20/44/343192044.db2.gz YAHDLMZDDPWDHQ-RXMQYKEDSA-N 1 2 143.190 -1.625 50 0 AAAALO CNC(=O)CN1CC[NH2+]CC1=O 51666420 343291447 /nfs/dbraw/zinc/29/14/47/343291447.db2.gz LDTWDOXMRZZBRQ-UHFFFAOYSA-N 1 2 171.200 -1.836 50 0 in-vitro AAAALO COC(=O)[C@]1([NH3+])CCS(=O)(=O)C1 62963010 343388598 /nfs/dbraw/zinc/38/85/98/343388598.db2.gz VNEHUGQNNGOGCN-LURJTMIESA-N 1 2 193.224 -1.325 50 0 AAAALO COC(=O)[C@@]1([NH3+])CCS(=O)(=O)C1 62963011 343388605 /nfs/dbraw/zinc/38/86/05/343388605.db2.gz VNEHUGQNNGOGCN-ZCFIWIBFSA-N 1 2 193.224 -1.325 50 0 AAAALO CCCNC(=O)C[C@H]1[NH2+]CCNC1=O 66152723 343409407 /nfs/dbraw/zinc/40/94/07/343409407.db2.gz CJZNSORBDPCTQT-SSDOTTSWSA-N 1 2 199.254 -1.009 50 0 AAAALO CCCNC(=O)C[C@@H]1[NH2+]CCNC1=O 66152724 343409447 /nfs/dbraw/zinc/40/94/47/343409447.db2.gz CJZNSORBDPCTQT-ZETCQYMHSA-N 1 2 199.254 -1.009 50 0 AAAALO NN/C=[NH+]/C[C@H]([NH3+])C(=O)[O-] 71606246 343556608 /nfs/dbraw/zinc/55/66/08/343556608.db2.gz WFOPIOGWDHATNG-VKHMYHEASA-N 1 2 146.150 -2.110 50 0 AAAALO CNC(=O)[C@@H]1CN(C(C)=O)CC[NH2+]1 72343364 343569134 /nfs/dbraw/zinc/56/91/34/343569134.db2.gz IEUVXXDAMXPJAN-ZETCQYMHSA-N 1 2 185.227 -1.447 50 0 in-vitro AAAALO CNC(=O)[C@H]1CN(C(C)=O)CC[NH2+]1 72343365 343569276 /nfs/dbraw/zinc/56/92/76/343569276.db2.gz IEUVXXDAMXPJAN-SSDOTTSWSA-N 1 2 185.227 -1.447 50 0 in-vitro AAAALO CNC(=O)C[C@@H]1[NH2+]CCNC1=O 85205433 343641171 /nfs/dbraw/zinc/64/11/71/343641171.db2.gz CAFQTNHDLSRAEC-YFKPBYRVSA-N 1 2 171.200 -1.790 50 0 in-vitro AAAALO CNC(=O)C[C@H]1[NH2+]CCNC1=O 85205432 343641351 /nfs/dbraw/zinc/64/13/51/343641351.db2.gz CAFQTNHDLSRAEC-RXMQYKEDSA-N 1 2 171.200 -1.790 50 0 in-vitro AAAALO CN1C(=O)C[C@@H]([NH3+])C1=O 100181391 343712382 /nfs/dbraw/zinc/71/23/82/343712382.db2.gz MAAOXKYXACWXIW-GSVOUGTGSA-N 1 2 128.131 -1.298 50 0 in-vitro AAAALO O=C1CC[NH2+]C2(CN1)COC2 584883716 346752261 /nfs/dbraw/zinc/75/22/61/346752261.db2.gz PORVOBDUIPQRSF-UHFFFAOYSA-N 1 2 156.185 -1.135 50 0 AAAALO Cn1c[n+](N[N+](=O)[O-])cn1 585681205 346761444 /nfs/dbraw/zinc/76/14/44/346761444.db2.gz OJGCYBIZHUJEBG-UHFFFAOYSA-N 1 2 144.114 -1.557 50 0 AAAALO OCc1nnc2n1CC[NH2+]C2 24539704 351417138 /nfs/dbraw/zinc/41/71/38/351417138.db2.gz CDGXEUWHBCAHIJ-UHFFFAOYSA-N 1 2 154.173 -1.126 50 0 in-vitro AAAALO OC(O)C[NH+]1CCOCC1 253496154 351846030 /nfs/dbraw/zinc/84/60/30/351846030.db2.gz MHESXABHYGORSU-UHFFFAOYSA-N 1 2 147.174 -1.371 50 0 in-vitro AAAALO C[NH2+]C1(C(N)=O)CNC1 78677351 375349952 /nfs/dbraw/zinc/34/99/52/375349952.db2.gz CGXGLNOZJADLOB-UHFFFAOYSA-N 1 2 129.163 -1.967 50 0 AAAALO Nc1cn(C[C@H](O)CO)c[nH+]1 685951062 537831558 /nfs/dbraw/zinc/83/15/58/537831558.db2.gz FWYAPGQEOCNGMM-YFKPBYRVSA-N 1 2 157.173 -1.182 50 0 AAAALO Nc1cn(C[C@@H](O)CO)c[nH+]1 685951061 537831898 /nfs/dbraw/zinc/83/18/98/537831898.db2.gz FWYAPGQEOCNGMM-RXMQYKEDSA-N 1 2 157.173 -1.182 50 0 AAAALO NC(=O)Cn1c[nH+]c(N)c1 82410336 537880072 /nfs/dbraw/zinc/88/00/72/537880072.db2.gz BFXOYPBEVZAGSC-UHFFFAOYSA-N 1 2 140.146 -1.049 50 0 AAAALO NC1=[NH+]N2CCC(=O)N=C2N1 211891884 1169331372 /nfs/dbraw/zinc/33/13/72/1169331372.db2.gz VOVSZRNRHGGTJH-UHFFFAOYSA-N 1 2 153.145 -1.592 50 0 AAAALO