smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C([O-])c1[nH]c(=O)[nH]c(=O)c1F 1663959 342955238 /nfs/dbraw/zinc/95/52/38/342955238.db2.gz SEHFUALWMUWDKS-UHFFFAOYSA-N -1 1 174.087 -1.100 50 0 in-vivo AAAAMM CC([O-])=C1C(=O)CNC1=O 18085279 166302025 /nfs/dbraw/zinc/30/20/25/166302025.db2.gz KBEZSONORPLPSB-RXMQYKEDSA-N -1 1 141.126 -1.110 50 0 in-vitro AAAAMM CC([O-])=C1C(=O)CNC1=O 104600997 166310317 /nfs/dbraw/zinc/31/03/17/166310317.db2.gz KBEZSONORPLPSB-YFKPBYRVSA-N -1 1 141.126 -1.110 50 0 in-vitro AAAAMM CC(=O)c1c([O-])n(C)c(=O)[nH]c1=O 9190168 166314195 /nfs/dbraw/zinc/31/41/95/166314195.db2.gz FUSDUKNOVZKRPV-UHFFFAOYSA-N -1 1 184.151 -1.018 50 0 AAAAMM COC(=O)[C@@H](N)CC(=O)[O-] 1709620 168106787 /nfs/dbraw/zinc/10/67/87/168106787.db2.gz SWWBMHIMADRNIK-VKHMYHEASA-N -1 1 147.130 -1.039 50 0 in-vitro AAAAMM COC(=O)[C@H](N)CC(=O)[O-] 2560988 168119523 /nfs/dbraw/zinc/11/95/23/168119523.db2.gz SWWBMHIMADRNIK-GSVOUGTGSA-N -1 1 147.130 -1.039 50 0 in-vitro AAAAMM COc1cnc(N)[n-]c1=O 100044454 168205823 /nfs/dbraw/zinc/20/58/23/168205823.db2.gz DQURUDPDTAJYQY-GSVOUGTGSA-N -1 1 141.130 -1.073 50 0 AAAAMM COc1cnc(N)[n-]c1=O 100044455 168215219 /nfs/dbraw/zinc/21/52/19/168215219.db2.gz DQURUDPDTAJYQY-VKHMYHEASA-N -1 1 141.130 -1.073 50 0 AAAAMM CS(=O)(=O)C[C@H](N)C(=O)[O-] 12153436 168292628 /nfs/dbraw/zinc/29/26/28/168292628.db2.gz AINYOQVNQVOYSR-VKHMYHEASA-N -1 1 167.186 -1.557 50 0 in-vitro AAAAMM CS(=O)(=O)c1nc(N)n[n-]1 8238045 168295241 /nfs/dbraw/zinc/29/52/41/168295241.db2.gz QLBGRINOCGRGMD-UHFFFAOYSA-N -1 1 162.174 -1.210 50 0 in-vitro AAAAMM CS(=O)(=O)c1n[n-]c(N)n1 8238045 168295244 /nfs/dbraw/zinc/29/52/44/168295244.db2.gz QLBGRINOCGRGMD-UHFFFAOYSA-N -1 1 162.174 -1.210 50 0 in-vitro AAAAMM CS(=O)(=O)c1cnc(N)[n-]c1=O 72115502 168295340 /nfs/dbraw/zinc/29/53/40/168295340.db2.gz ZAXMWBHXQHLLKA-UHFFFAOYSA-N -1 1 189.196 -1.244 50 0 AAAAMM Cn1c(=O)cc([O-])[nH]c1=O 15022438 169029071 /nfs/dbraw/zinc/02/90/71/169029071.db2.gz LIEBUXGPRGTSGI-UHFFFAOYSA-N -1 1 142.114 -1.221 50 0 AAAAMM Cn1c(=O)c2[n-]c(=O)[nH]c2n(C)c1=O 100043983 169029113 /nfs/dbraw/zinc/02/91/13/169029113.db2.gz OTSBKHHWSQYEHK-UHFFFAOYSA-N -1 1 196.166 -1.746 50 0 endogenous,world AAAAMM Cn1c(=O)[nH]c2c(=O)[n-]c(=O)[nH]c21 2584391 169029314 /nfs/dbraw/zinc/02/93/14/169029314.db2.gz XJEJWDFDVPDMAS-UHFFFAOYSA-N -1 1 182.139 -1.345 50 0 endogenous,world AAAAMM Cn1c(=O)[n-]c(=O)n(C)c1=O 5296475 169029813 /nfs/dbraw/zinc/02/98/13/169029813.db2.gz QPPRELTZPXBZET-UHFFFAOYSA-N -1 1 157.129 -2.228 50 0 AAAAMM Cn1c(=O)[nH]c2[nH]c(=O)[n-]c(=O)c21 1845978 169029860 /nfs/dbraw/zinc/02/98/60/169029860.db2.gz YHNNPKUFPWLTOP-UHFFFAOYSA-N -1 1 182.139 -1.345 50 0 endogenous,in-man AAAAMM Cn1c(N)nc2[n-]c(=O)cnc2c1=O 7738232 169032639 /nfs/dbraw/zinc/03/26/39/169032639.db2.gz RFTAPWOOGAINRY-UHFFFAOYSA-N -1 1 193.166 -1.401 50 0 AAAAMM Cn1cc([C@H](N)C(=O)[O-])nn1 82845054 169041894 /nfs/dbraw/zinc/04/18/94/169041894.db2.gz SPLBAEWMRROYDP-BYPYZUCNSA-N -1 1 156.145 -1.101 50 0 AAAAMM Cn1cc([C@@H](N)C(=O)[O-])nn1 82845056 169042539 /nfs/dbraw/zinc/04/25/39/169042539.db2.gz SPLBAEWMRROYDP-SCSAIBSYSA-N -1 1 156.145 -1.101 50 0 AAAAMM N=C(N)S(=O)(=O)[O-] 72399365 169139635 /nfs/dbraw/zinc/13/96/35/169139635.db2.gz AOPRFYAPABFRPU-UHFFFAOYSA-N -1 1 124.121 -1.232 50 0 in-vitro AAAAMM NC(=O)CNCC(=O)[O-] 20376730 169151844 /nfs/dbraw/zinc/15/18/44/169151844.db2.gz AWEZYTUWDZADKR-UHFFFAOYSA-N -1 1 132.119 -1.854 50 0 AAAAMM NC(=O)N1CCN(CC(=O)[O-])CC1 2599514 169156368 /nfs/dbraw/zinc/15/63/68/169156368.db2.gz KOLQMQPOLSDSKK-UHFFFAOYSA-N -1 1 187.199 -1.233 50 0 AAAAMM NC(=O)Nc1c(O)nc(N)[n-]c1=O 2525838 169157629 /nfs/dbraw/zinc/15/76/29/169157629.db2.gz NCULITOVIKCFNW-UHFFFAOYSA-N -1 1 185.143 -3.006 50 0 in-vitro AAAAMM NC(=O)N[C@@H]1NC(=O)[N-]C1=O 1843030 169157769 /nfs/dbraw/zinc/15/77/69/169157769.db2.gz POJWUDADGALRAB-PVQJCKRUSA-N -1 1 158.117 -2.180 50 0 endogenous,world AAAAMM NC(=O)N[C@H]1NC(=O)[N-]C1=O 1843029 169159460 /nfs/dbraw/zinc/15/94/60/169159460.db2.gz POJWUDADGALRAB-SFOWXEAESA-N -1 1 158.117 -2.180 50 0 endogenous,world AAAAMM NC(=O)c1c(N)nc(N)[n-]c1=O 12505461 169164609 /nfs/dbraw/zinc/16/46/09/169164609.db2.gz BKENMMXTLLQETO-UHFFFAOYSA-N -1 1 169.144 -1.967 50 0 AAAAMM NCC(=O)NCC(=O)NCC(=O)[O-] 1678871 169175587 /nfs/dbraw/zinc/17/55/87/169175587.db2.gz XKUKSGPZAADMRA-UHFFFAOYSA-N -1 1 189.171 -2.738 50 0 endogenous,in-man AAAAMM NCc1cc(=O)n2nc[n-]c2n1 100285856 169218990 /nfs/dbraw/zinc/21/89/90/169218990.db2.gz FFBVJDHZCGBZGR-UHFFFAOYSA-N -1 1 165.156 -1.124 50 0 AAAAMM NCc1n[nH]c(=O)[n-]1 31425168 169228646 /nfs/dbraw/zinc/22/86/46/169228646.db2.gz OSAGTWDZBBHEAO-UHFFFAOYSA-N -1 1 114.108 -1.031 50 0 in-vitro AAAAMM NCc1ncn(CC(=O)[O-])n1 61843075 169231495 /nfs/dbraw/zinc/23/14/95/169231495.db2.gz KPIFENQZPMDLOV-UHFFFAOYSA-N -1 1 156.145 -1.179 50 0 AAAAMM N[C@H](CC(=O)[O-])[C@@H]([NH3+])CC(=O)[O-] 44214878 169243388 /nfs/dbraw/zinc/24/33/88/169243388.db2.gz XOFNXSWYDCHHIL-ZXZARUISSA-N -1 1 176.172 -1.410 50 0 AAAAMM N[C@@H](CC(=O)[O-])[C@H]([NH3+])CC(=O)[O-] 44214878 169243390 /nfs/dbraw/zinc/24/33/90/169243390.db2.gz XOFNXSWYDCHHIL-ZXZARUISSA-N -1 1 176.172 -1.410 50 0 AAAAMM N[C@@H](CC(=O)[O-])[C@@H]([NH3+])CC(=O)[O-] 44214883 169243466 /nfs/dbraw/zinc/24/34/66/169243466.db2.gz XOFNXSWYDCHHIL-IMJSIDKUSA-N -1 1 176.172 -1.410 50 0 AAAAMM N[C@@H](CO)C(=O)NCC(=O)[O-] 2384922 169244074 /nfs/dbraw/zinc/24/40/74/169244074.db2.gz WOUIMBGNEUWXQG-VKHMYHEASA-N -1 1 162.145 -2.493 50 0 endogenous,in-man AAAAMM [NH3+][C@@H](CC[P@](=O)([O-])O)C(=O)[O-] 2033983 169245055 /nfs/dbraw/zinc/24/50/55/169245055.db2.gz DDOQBQRIEWHWBT-VKHMYHEASA-N -1 1 183.100 -1.034 50 0 in-vivo AAAAMM [NH3+][C@@H](C[P@](=O)([O-])O)C(=O)[O-] 3873028 169245487 /nfs/dbraw/zinc/24/54/87/169245487.db2.gz LBTABPSJONFLPO-REOHCLBHSA-N -1 1 169.073 -1.424 50 0 endogenous,in-man AAAAMM N[C@H](C(=O)[O-])[C@@H]([NH3+])C(=O)[O-] 38232976 169262712 /nfs/dbraw/zinc/26/27/12/169262712.db2.gz PGNYNCTUBKSHHL-XIXRPRMCSA-N -1 1 148.118 -2.190 50 0 in-vitro AAAAMM N[C@H](CC(=O)[O-])[C@H]([NH3+])CC(=O)[O-] 44214880 169263886 /nfs/dbraw/zinc/26/38/86/169263886.db2.gz XOFNXSWYDCHHIL-QWWZWVQMSA-N -1 1 176.172 -1.410 50 0 AAAAMM [NH3+][C@H](CC[P@](=O)([O-])O)C(=O)[O-] 1656225 169265624 /nfs/dbraw/zinc/26/56/24/169265624.db2.gz DDOQBQRIEWHWBT-GSVOUGTGSA-N -1 1 183.100 -1.034 50 0 in-vivo AAAAMM [NH3+][C@H](C[P@](=O)([O-])O)C(=O)[O-] 3873029 169268242 /nfs/dbraw/zinc/26/82/42/169268242.db2.gz LBTABPSJONFLPO-UWTATZPHSA-N -1 1 169.073 -1.424 50 0 endogenous,in-man AAAAMM Nc1c([O-])c(=O)c1=O 100336074 169282558 /nfs/dbraw/zinc/28/25/58/169282558.db2.gz DXFAKICEAMVVTD-UHFFFAOYSA-N -1 1 113.072 -1.430 50 0 AAAAMM Nc1ncc(N)c(=O)[n-]1 34406024 169305098 /nfs/dbraw/zinc/30/50/98/169305098.db2.gz BUXQSBATTZNERM-UHFFFAOYSA-N -1 1 126.119 -1.066 50 0 AAAAMM Nc1nc(O)c(N)c(=O)[n-]1 18156496 169305563 /nfs/dbraw/zinc/30/55/63/169305563.db2.gz HWSJQFCTYLBBOF-UHFFFAOYSA-N -1 1 142.118 -1.360 50 0 in-vivo AAAAMM Nc1nc(N)c(C=O)c(=O)[n-]1 12362025 169305857 /nfs/dbraw/zinc/30/58/57/169305857.db2.gz UARQZTIUTBJHGG-UHFFFAOYSA-N -1 1 154.129 -1.253 50 0 in-vitro AAAAMM Nc1nc2[n-]c(=O)cnc2c(=O)[nH]1 14419577 169306431 /nfs/dbraw/zinc/30/64/31/169306431.db2.gz GLKCOBIIZKYKFN-UHFFFAOYSA-N -1 1 179.139 -1.411 50 0 endogenous,in-man AAAAMM Nc1nc2[nH]c(=O)c(=O)[n-]c2c(=O)[nH]1 18247079 169307401 /nfs/dbraw/zinc/30/74/01/169307401.db2.gz SFLOGVVDXPCWGR-UHFFFAOYSA-N -1 1 195.138 -2.118 50 0 biogenic,in-vitro AAAAMM Nn1c(=O)cn[n-]c1=S 100552896 169312804 /nfs/dbraw/zinc/31/28/04/169312804.db2.gz TZKRXCKERSCAQY-UHFFFAOYSA-N -1 1 144.159 -1.359 50 0 in-vitro AAAAMM Nn1c(CO)n[n-]c1=S 5454352 169313388 /nfs/dbraw/zinc/31/33/88/169313388.db2.gz MSDOJJSTMSPMNO-UHFFFAOYSA-N -1 1 146.175 -1.227 50 0 AAAAMM O=C([O-])CN(CCO)CCO 1683490 169340294 /nfs/dbraw/zinc/34/02/94/169340294.db2.gz FSVCELGFZIQNCK-UHFFFAOYSA-N -1 1 163.173 -1.642 50 0 endogenous,in-man AAAAMM O=C([O-])CNC(CO)(CO)CO 1587260 169341226 /nfs/dbraw/zinc/34/12/26/169341226.db2.gz SEQKRHFRPICQDD-UHFFFAOYSA-N -1 1 179.172 -2.624 50 0 biogenic,in-vitro AAAAMM O=C([O-])CN[C@@H]1C=CS(=O)(=O)C1 4298575 169341236 /nfs/dbraw/zinc/34/12/36/169341236.db2.gz SKCKHIKDKBWSEK-RXMQYKEDSA-N -1 1 191.208 -1.029 50 0 in-vitro AAAAMM O=C([O-])Cn1nnc(=O)[nH]1 4127029 169344658 /nfs/dbraw/zinc/34/46/58/169344658.db2.gz RRRXKDJSULCXTB-UHFFFAOYSA-N -1 1 144.090 -1.537 50 0 AAAAMM O=C([O-])Cn1ncc(=O)[nH]c1=O 82720913 169345137 /nfs/dbraw/zinc/34/51/37/169345137.db2.gz XBWHZWHVKVKGDT-UHFFFAOYSA-N -1 1 171.112 -1.984 50 0 AAAAMM O=C([O-])[C@@H]1C[S@@](=O)CCN1 13387635 169349602 /nfs/dbraw/zinc/34/96/02/169349602.db2.gz XXMSBUDHKMHMTJ-ZXPFJRLXSA-N -1 1 163.198 -1.209 50 0 in-vitro AAAAMM O=C([O-])[C@@H]1C[S@](=O)CCN1 13387634 169349692 /nfs/dbraw/zinc/34/96/92/169349692.db2.gz XXMSBUDHKMHMTJ-MFXDVPHUSA-N -1 1 163.198 -1.209 50 0 in-vitro AAAAMM O=C([O-])[C@@H]1C[C@H]([P@@](=O)([O-])O)C[NH2+]1 35034910 169349856 /nfs/dbraw/zinc/34/98/56/169349856.db2.gz MWVNKKCYYJUERJ-IMJSIDKUSA-N -1 1 195.111 -1.021 50 0 AAAAMM O=C([O-])[C@H]1NCC[NH2+][C@H]1C(=O)[O-] 23477006 169354312 /nfs/dbraw/zinc/35/43/12/169354312.db2.gz ZLSOKZQPVJYNKB-ZXZARUISSA-N -1 1 174.156 -1.914 50 0 AAAAMM O=C([O-])[C@H]1C[S@](=O)CCN1 13387632 169354921 /nfs/dbraw/zinc/35/49/21/169354921.db2.gz XXMSBUDHKMHMTJ-KNODYTOMSA-N -1 1 163.198 -1.209 50 0 in-vitro AAAAMM O=C([O-])[C@H]1C[S@@](=O)CCN1 13387633 169354924 /nfs/dbraw/zinc/35/49/24/169354924.db2.gz XXMSBUDHKMHMTJ-PHNJOPHVSA-N -1 1 163.198 -1.209 50 0 biogenic,in-vitro AAAAMM O=C([O-])c1cc(=O)[nH][nH]1 19702352 169369044 /nfs/dbraw/zinc/36/90/44/169369044.db2.gz YKJJEZSCAQDLOD-UHFFFAOYSA-N -1 1 128.087 -1.053 50 0 AAAAMM O=C1[N-]C(=O)C(=O)C(O)(O)N1 1896477 169384396 /nfs/dbraw/zinc/38/43/96/169384396.db2.gz MAQQHGFPQLAJDI-UHFFFAOYSA-N -1 1 160.085 -2.967 50 0 AAAAMM O=C1N[C@@H]2Nc3nonc3[N-][C@@H]2N1 13464824 169388715 /nfs/dbraw/zinc/38/87/15/169388715.db2.gz YLXCBAFUMLKMFK-XIXRPRMCSA-N -1 1 182.143 -1.128 50 0 AAAAMM O=c1[n-]c(=O)c2[nH]c(=O)[nH]c2[nH]1 2041003 171004154 /nfs/dbraw/zinc/00/41/54/171004154.db2.gz LEHOTFFKMJEONL-UHFFFAOYSA-N -1 1 168.112 -1.355 50 0 endogenous,world AAAAMM O=C([O-])CC(=O)N1CCNCC1 2456219 171005250 /nfs/dbraw/zinc/00/52/50/171005250.db2.gz DLISZJCQUBTZTK-UHFFFAOYSA-N -1 1 172.184 -1.107 50 0 AAAAMM O=C([O-])C(=O)N1CCNCC1 2456218 171005375 /nfs/dbraw/zinc/00/53/75/171005375.db2.gz OOLCKTWCPKNNOG-UHFFFAOYSA-N -1 1 158.157 -1.497 50 0 in-vitro AAAAMM NC(=O)c1nn[n-]c1C(N)=O 3900784 171011365 /nfs/dbraw/zinc/01/13/65/171011365.db2.gz HDIBQANHVXCQBC-UHFFFAOYSA-N -1 1 155.117 -1.998 50 0 AAAAMM NC(=O)c1n[n-]nc1C(N)=O 3900784 171011367 /nfs/dbraw/zinc/01/13/67/171011367.db2.gz HDIBQANHVXCQBC-UHFFFAOYSA-N -1 1 155.117 -1.998 50 0 AAAAMM O=C([O-])CN[C@H]1C=CS(=O)(=O)C1 4298576 171011737 /nfs/dbraw/zinc/01/17/37/171011737.db2.gz SKCKHIKDKBWSEK-YFKPBYRVSA-N -1 1 191.208 -1.029 50 0 in-vitro AAAAMM O=c1[nH][n-]c(O)c2ncnc1-2 12428239 171025404 /nfs/dbraw/zinc/02/54/04/171025404.db2.gz GOKGXTNRIXSKPF-UHFFFAOYSA-N -1 1 152.113 -1.061 50 0 in-vitro AAAAMM NC(=O)c1cnn[nH]1 39632300 171079884 /nfs/dbraw/zinc/07/98/84/171079884.db2.gz OSKSVLBJJXQUPI-UHFFFAOYSA-N -1 1 112.092 -1.096 50 0 in-vitro AAAAMM O=c1[nH]c2no[nH]c-2nc1=N[O-] 5753647 171161992 /nfs/dbraw/zinc/16/19/92/171161992.db2.gz BCRHFNURTLLGSG-UHFFFAOYSA-N -1 1 169.100 -1.519 50 0 AAAAMM NC1NC(=O)[N-]C(=O)C1=O 100041400 171215449 /nfs/dbraw/zinc/21/54/49/171215449.db2.gz SPOYOCCBDWULRZ-UHFFFAOYSA-N -1 1 143.102 -1.649 50 0 AAAAMM COC(=O)[C@@H]1CS(=O)(=O)[N-]1 238342643 325631890 /nfs/dbraw/zinc/63/18/90/325631890.db2.gz MBYZHIKXDPJMMU-VKHMYHEASA-N -1 1 165.170 -1.539 50 0 AAAAMM COC(=O)[C@H]1CS(=O)(=O)[N-]1 238334791 325632076 /nfs/dbraw/zinc/63/20/76/325632076.db2.gz MBYZHIKXDPJMMU-GSVOUGTGSA-N -1 1 165.170 -1.539 50 0 AAAAMM O=c1[n-]c2c(=O)[nH]cnc2c(=O)[nH]1 1604353 342951660 /nfs/dbraw/zinc/95/16/60/342951660.db2.gz ROZIEFCJIDEZFF-UHFFFAOYSA-N -1 1 180.123 -1.288 50 0 AAAAMM CC1=CC(=O)N([N-]C(N)=O)C1=O 1681056 342958064 /nfs/dbraw/zinc/95/80/64/342958064.db2.gz TUGZMOOETGDCBV-UHFFFAOYSA-N -1 1 169.140 -1.115 50 0 in-vitro AAAAMM Cc1nc(NN)[n-]c(=O)c1CCO 2243963 342971201 /nfs/dbraw/zinc/97/12/01/342971201.db2.gz ZVKCZKCVGFKGLO-UHFFFAOYSA-N -1 1 184.199 -1.101 50 0 AAAAMM C[C@H](NC(=O)[C@@H](N)CO)C(=O)[O-] 2384800 342971846 /nfs/dbraw/zinc/97/18/46/342971846.db2.gz SSJMZMUVNKEENT-IMJSIDKUSA-N -1 1 176.172 -2.105 50 0 endogenous,in-man AAAAMM C[C@H](NC(=O)[C@@H](N)[C@@H](C)O)C(=O)[O-] 2391069 342972382 /nfs/dbraw/zinc/97/23/82/342972382.db2.gz VPZKQTYZIVOJDV-LMVFSUKVSA-N -1 1 190.199 -1.716 50 0 endogenous,in-man AAAAMM CNc1nc([O-])cc(=O)[nH]1 14983187 343040582 /nfs/dbraw/zinc/04/05/82/343040582.db2.gz GAMHVJNEMZBELD-UHFFFAOYSA-N -1 1 141.130 -1.392 50 0 AAAAMM CN(C)C[C@@H](O)S(=O)(=O)[O-] 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