smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C#CC[C@@](N)(CO)C(=O)[O-] 1620474 166032746 /nfs/dbraw/zinc/03/27/46/166032746.db2.gz CNOJJEOCVRNHNE-ZCFIWIBFSA-N -1 3 143.142 -1.216 40 30 AAEBHM C#CC[C@](N)(CO)C(=O)[O-] 5500480 166033418 /nfs/dbraw/zinc/03/34/18/166033418.db2.gz CNOJJEOCVRNHNE-LURJTMIESA-N -1 3 143.142 -1.216 40 30 AAEBHM CC(=NNC1=NCCN1)C(=O)[O-] 39058840 166052865 /nfs/dbraw/zinc/05/28/65/166052865.db2.gz BLHCQFUDHBUSOM-RUDMXATFSA-N -1 3 170.172 -1.004 40 30 AAEBHM C=C(CC(N)=O)[C@@H](N)C(=O)[O-] 1591539 166134070 /nfs/dbraw/zinc/13/40/70/166134070.db2.gz XNKMSCUMMWLUPG-RXMQYKEDSA-N -1 3 158.157 -1.170 40 30 AAEBHM C=C(CC(N)=O)[C@H](N)C(=O)[O-] 5600794 166134470 /nfs/dbraw/zinc/13/44/70/166134470.db2.gz XNKMSCUMMWLUPG-YFKPBYRVSA-N -1 3 158.157 -1.170 40 30 AAEBHM C=C[C@@H](NC(=O)CN)C(=O)[O-] 5601194 166214779 /nfs/dbraw/zinc/21/47/79/166214779.db2.gz QETPPKSYBHPTSN-SCSAIBSYSA-N -1 3 158.157 -1.300 40 30 AAEBHM C=C[C@H](NC(=O)CN)C(=O)[O-] 1737842 166219799 /nfs/dbraw/zinc/21/97/99/166219799.db2.gz QETPPKSYBHPTSN-BYPYZUCNSA-N -1 3 158.157 -1.300 40 30 AAEBHM CC(=O)[N-]C(=N)NC#N 5430946 166253763 /nfs/dbraw/zinc/25/37/63/166253763.db2.gz DGQUYCPHSDRPJV-UHFFFAOYSA-N -1 3 126.119 -1.082 40 30 AAEBHM CC(=O)[N-]C(N)=N[N+](=O)[O-] 6562790 166255397 /nfs/dbraw/zinc/25/53/97/166255397.db2.gz MTTPBCYKQFYVFO-UHFFFAOYSA-N -1 3 146.106 -1.371 40 30 AAEBHM C[C@@H](O)C(=O)N[O-] 5888614 168387514 /nfs/dbraw/zinc/38/75/14/168387514.db2.gz UMWLLBUJJGXZFQ-UWTATZPHSA-N -1 3 105.093 -1.127 40 30 AAEBHM N#CCn1cc(C(N)=O)c(=O)[n-]c1=O 36644191 169105658 /nfs/dbraw/zinc/10/56/58/169105658.db2.gz NJMYOADDOCGMGM-UHFFFAOYSA-N -1 3 194.150 -1.841 40 30 AAEBHM N/C(=N\O)NCC[C@@H](N)C(=O)[O-] 5975459 169132274 /nfs/dbraw/zinc/13/22/74/169132274.db2.gz KOBHCUDVWOTEKO-GSVOUGTGSA-N -1 3 176.176 -1.918 40 30 in-vitro AAEBHM N/C(=N\O)c1c[nH]c(=O)[n-]c1=O 62710764 169132351 /nfs/dbraw/zinc/13/23/51/169132351.db2.gz HYODOBTXWOICRY-UHFFFAOYSA-N -1 3 170.128 -1.842 40 30 AAEBHM N=C(N)NN=C1C(=O)[N-]C(=O)NC1=O 1694246 169139732 /nfs/dbraw/zinc/13/97/32/169139732.db2.gz AZSXBEFZCPXNHR-UHFFFAOYSA-N -1 3 198.142 -2.809 40 30 AAEBHM N=C1C(=O)C=C(ONCCO)[N-]C1=O 1668471 169143418 /nfs/dbraw/zinc/14/34/18/169143418.db2.gz WHDXDDQULIHFGS-UHFFFAOYSA-N -1 3 199.166 -1.100 40 30 AAEBHM NC(=O)C(=O)N[O-] 4809141 169146431 /nfs/dbraw/zinc/14/64/31/169146431.db2.gz PNWXEBJOZHJHAE-UHFFFAOYSA-N -1 3 104.065 -2.023 40 30 AAEBHM N=C(N)NC([O-])=C([N+](=O)[O-])[N+](=O)[O-] 19327428 169167415 /nfs/dbraw/zinc/16/74/15/169167415.db2.gz OPZMCAWDWYOWOD-UHFFFAOYSA-N -1 3 191.103 -1.502 40 30 AAEBHM NC(N)(CS)C(=O)[O-] 104516199 169168151 /nfs/dbraw/zinc/16/81/51/169168151.db2.gz HXRHNHYQRQLXQU-UHFFFAOYSA-N -1 3 136.176 -1.386 40 30 AAEBHM N[C@@H](CC=O)C(=O)[O-] 895231 169243098 /nfs/dbraw/zinc/24/30/98/169243098.db2.gz HOSWPDPVFBCLSY-VKHMYHEASA-N -1 3 117.104 -1.013 40 30 endogenous,in-man AAEBHM N[C@H](CC(=O)NO)C(=O)[O-] 2010556 169263803 /nfs/dbraw/zinc/26/38/03/169263803.db2.gz ZBYVTTSIVDYQSO-UWTATZPHSA-N -1 3 148.118 -1.706 40 30 in-vitro AAEBHM N[C@H](CC=O)C(=O)[O-] 3870023 169265152 /nfs/dbraw/zinc/26/51/52/169265152.db2.gz HOSWPDPVFBCLSY-GSVOUGTGSA-N -1 3 117.104 -1.013 40 30 in-vivo AAEBHM [O-]/N=C1C(=N/O)\[C@H](O)[C@H]\1O 15022410 169313583 /nfs/dbraw/zinc/31/35/83/169313583.db2.gz AMKYEGANWAQCJT-BWKOWZCUSA-N -1 3 146.102 -1.618 40 30 AAEBHM [O-]/N=C1C(=N/O)\[C@@H](O)[C@H]\1O 17821606 169314124 /nfs/dbraw/zinc/31/41/24/169314124.db2.gz AMKYEGANWAQCJT-SLDVFJNESA-N -1 3 146.102 -1.618 40 30 AAEBHM [O-]/N=C1C(=N/O)\[C@H](O)[C@@H]\1O 17821606 169314125 /nfs/dbraw/zinc/31/41/25/169314125.db2.gz AMKYEGANWAQCJT-SLDVFJNESA-N -1 3 146.102 -1.618 40 30 AAEBHM [O-]/N=C1C(=N/O)\[C@@H](O)[C@@H]\1O 15022413 169314199 /nfs/dbraw/zinc/31/41/99/169314199.db2.gz AMKYEGANWAQCJT-FANQIYRKSA-N -1 3 146.102 -1.618 40 30 AAEBHM O=C(Cc1ccc(=O)[nH]n1)N[O-] 217599616 169323120 /nfs/dbraw/zinc/32/31/20/169323120.db2.gz IZKMLQLMSKSBGS-UHFFFAOYSA-N -1 3 169.140 -1.182 40 30 AAEBHM O=C(N[O-])[C@@H](O)[C@H](O)[C@H](O)CO 5372845 169329658 /nfs/dbraw/zinc/32/96/58/169329658.db2.gz AGVYHANDLPZRFS-JJYYJPOSSA-N -1 3 181.144 -3.433 40 30 AAEBHM O=C(N[O-])[C@@H](O)[C@@H](O)[C@H](O)CO 5372839 169329942 /nfs/dbraw/zinc/32/99/42/169329942.db2.gz AGVYHANDLPZRFS-UZBSEBFBSA-N -1 3 181.144 -3.433 40 30 AAEBHM O=C(N[O-])[C@@H](O)[C@@H](O)[C@@H](O)CO 5372838 169330049 /nfs/dbraw/zinc/33/00/49/169330049.db2.gz AGVYHANDLPZRFS-HZLVTQRSSA-N -1 3 181.144 -3.433 40 30 AAEBHM O=C(N[O-])C(=O)NO 4775726 169330144 /nfs/dbraw/zinc/33/01/44/169330144.db2.gz YCOWFDCCOFCZPM-UHFFFAOYSA-N -1 3 120.064 -2.003 40 30 AAEBHM O=C(N[O-])[C@@H](O)[C@H](O)[C@@H](O)CO 56634930 169330204 /nfs/dbraw/zinc/33/02/04/169330204.db2.gz AGVYHANDLPZRFS-NUNKFHFFSA-N -1 3 181.144 -3.433 40 30 AAEBHM O=C(NO)c1cc(=O)[n-]c(=O)[nH]1 17005643 169331171 /nfs/dbraw/zinc/33/11/71/169331171.db2.gz MAMZQJWBLGMVPB-UHFFFAOYSA-N -1 3 171.112 -1.818 40 30 AAEBHM O=C([O-])C=NNC1=NCCN1 100769974 169335048 /nfs/dbraw/zinc/33/50/48/169335048.db2.gz RPKRHPJQAAKFDZ-FPYGCLRLSA-N -1 3 156.145 -1.394 40 30 AAEBHM O=C1[N-]C(=N[N+](=O)[O-])NC1=O 227149605 169384403 /nfs/dbraw/zinc/38/44/03/169384403.db2.gz XULKXCOMDSXSIH-UHFFFAOYSA-N -1 3 158.073 -2.220 40 30 AAEBHM O=C1[N-]/C(=N\[N+](=O)[O-])NC1=O 227149605 169384405 /nfs/dbraw/zinc/38/44/05/169384405.db2.gz XULKXCOMDSXSIH-UHFFFAOYSA-N -1 3 158.073 -2.220 40 30 AAEBHM O=C1[N-]/C(=N/[N+](=O)[O-])NC1=O 227149605 169384406 /nfs/dbraw/zinc/38/44/06/169384406.db2.gz XULKXCOMDSXSIH-UHFFFAOYSA-N -1 3 158.073 -2.220 40 30 AAEBHM O=CC(O)=C[O-] 2383087 169395785 /nfs/dbraw/zinc/39/57/85/169395785.db2.gz NVXLIZQNSVLKPO-UHFFFAOYSA-N -1 3 88.062 -1.255 40 30 endogenous,in-man AAEBHM NCC(=O)N[C@@H](CS)C(=O)[O-] 4899852 171014678 /nfs/dbraw/zinc/01/46/78/171014678.db2.gz MFBYPDKTAJXHNI-VKHMYHEASA-N -1 3 178.213 -1.556 40 30 endogenous,in-man AAEBHM O=C1O[C@H]([C@@H](O)CO)/C(=N\[O-])[C@@H]1O 5372829 171016822 /nfs/dbraw/zinc/01/68/22/171016822.db2.gz CFSJSCNRKOSTIL-VEOOEKDESA-N -1 3 191.139 -2.544 40 30 AAEBHM O=C1O[C@H]([C@H](O)CO)/C(=N\[O-])[C@@H]1O 5372831 171016836 /nfs/dbraw/zinc/01/68/36/171016836.db2.gz CFSJSCNRKOSTIL-IVUYCRDJSA-N -1 3 191.139 -2.544 40 30 AAEBHM C[C@@]1(C=O)NC(=O)[N-]C1=O 1595902 342950277 /nfs/dbraw/zinc/95/02/77/342950277.db2.gz NBGAZDCNALHMDN-YFKPBYRVSA-N -1 3 142.114 -1.217 40 30 AAEBHM CNN=Cc1cc(=O)[n-]c(=O)[nH]1 1686090 342958301 /nfs/dbraw/zinc/95/83/01/342958301.db2.gz IIIGHGPEWFBVHQ-FPYGCLRLSA-N -1 3 168.156 -1.384 40 30 AAEBHM C[C@]1(C=O)NC(=O)[N-]C1=O 4429716 342992001 /nfs/dbraw/zinc/99/20/01/342992001.db2.gz NBGAZDCNALHMDN-RXMQYKEDSA-N -1 3 142.114 -1.217 40 30 AAEBHM C[C@H](O)C(=O)N[O-] 4522190 342992387 /nfs/dbraw/zinc/99/23/87/342992387.db2.gz UMWLLBUJJGXZFQ-REOHCLBHSA-N -1 3 105.093 -1.127 40 30 AAEBHM CNN=Cc1cc(=O)[n-]c(=O)[nH]1 17418957 343046952 /nfs/dbraw/zinc/04/69/52/343046952.db2.gz IIIGHGPEWFBVHQ-BAQGIRSFSA-N -1 3 168.156 -1.384 40 30 AAEBHM O=C1O[C@H]([C@@H](O)CO)/C(=N/[O-])[C@@H]1O 104193170 351710558 /nfs/dbraw/zinc/71/05/58/351710558.db2.gz CFSJSCNRKOSTIL-HSYRBMBMSA-N -1 3 191.139 -2.544 40 30 AAEBHM O=C1O[C@H]([C@H](O)CO)/C(=N/[O-])[C@@H]1O 104193173 351710607 /nfs/dbraw/zinc/71/06/07/351710607.db2.gz CFSJSCNRKOSTIL-SMXZGAAVSA-N -1 3 191.139 -2.544 40 30 AAEBHM