smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COC(=O)[C@@]1([NH3+])CCNC(=O)C1 215478627 573934888 /nfs/dbraw/zinc/93/48/88/573934888.db2.gz IXERRYVIAHLDAY-SSDOTTSWSA-N 1 2 172.184 -1.233 40 0 AAABLO COC(=O)[C@]1([NH3+])CCNC(=O)C1 215478581 573935414 /nfs/dbraw/zinc/93/54/14/573935414.db2.gz IXERRYVIAHLDAY-ZETCQYMHSA-N 1 2 172.184 -1.233 40 0 AAABLO C[C@@H]1C(=O)N(C)C(=O)[C@H]1[NH3+] 104242734 486918192 /nfs/dbraw/zinc/91/81/92/486918192.db2.gz JMLDAVNGCRYPRI-IMJSIDKUSA-N 1 2 142.158 -1.052 40 0 AAABLO C[C@H]1C(=O)N(C)C(=O)[C@H]1[NH3+] 104242729 486918260 /nfs/dbraw/zinc/91/82/60/486918260.db2.gz JMLDAVNGCRYPRI-DMTCNVIQSA-N 1 2 142.158 -1.052 40 0 AAABLO COC(=O)[C@H]([NH3+])C1CS(=O)(=O)C1 213689838 582667544 /nfs/dbraw/zinc/66/75/44/582667544.db2.gz YSSMDIKJRUGGTE-RXMQYKEDSA-N 1 2 193.224 -1.469 40 0 AAABLO COC(=O)[C@@H]([NH3+])C1CS(=O)(=O)C1 213689899 582667550 /nfs/dbraw/zinc/66/75/50/582667550.db2.gz YSSMDIKJRUGGTE-YFKPBYRVSA-N 1 2 193.224 -1.469 40 0 AAABLO CN1CC[N@H+](CCO)CC1=O 34263485 343114935 /nfs/dbraw/zinc/11/49/35/343114935.db2.gz IXEQIZJFLXONEU-UHFFFAOYSA-N 1 2 158.201 -1.247 40 0 AAABLO CN1CC[N@@H+](CCO)CC1=O 34263485 343114936 /nfs/dbraw/zinc/11/49/36/343114936.db2.gz IXEQIZJFLXONEU-UHFFFAOYSA-N 1 2 158.201 -1.247 40 0 AAABLO C1Cn2nnnc2C[NH2+]1 84253565 166108525 /nfs/dbraw/zinc/10/85/25/166108525.db2.gz IVNNWMBLXAZIAB-UHFFFAOYSA-N 1 2 125.135 -1.224 40 0 AAABLO CC(=O)NC(=O)C[NH3+] 1841134 166270392 /nfs/dbraw/zinc/27/03/92/166270392.db2.gz UUBCNZXOFCAIOX-UHFFFAOYSA-N 1 2 116.120 -1.392 40 0 AAABLO CCOC(=O)[C@@H]([NH3+])CC(N)=O 63603746 167348758 /nfs/dbraw/zinc/34/87/58/167348758.db2.gz ZTCCUHKCQDSJPK-BYPYZUCNSA-N 1 2 160.173 -1.248 40 0 AAABLO CCOC(=O)[C@H]([NH3+])CC(N)=O 63603744 167358102 /nfs/dbraw/zinc/35/81/02/167358102.db2.gz ZTCCUHKCQDSJPK-SCSAIBSYSA-N 1 2 160.173 -1.248 40 0 AAABLO CN1C(=O)[C@H]2[C@H]([NH2+]CN2C)N(C)C1=O 31601670 167898027 /nfs/dbraw/zinc/89/80/27/167898027.db2.gz QISGHOCVHLUEOE-PHDIDXHHSA-N 1 2 198.226 -1.303 40 0 AAABLO C[NH2+]C[C@@H]([NH3+])C(=O)[O-] 19368882 168004592 /nfs/dbraw/zinc/00/45/92/168004592.db2.gz UJVHVMNGOZXSOZ-GSVOUGTGSA-N 1 2 118.136 -1.382 40 0 in-vitro AAABLO C[NH2+][C@@H](CO)C(=O)OC 60311962 168036728 /nfs/dbraw/zinc/03/67/28/168036728.db2.gz YTQRKMWPXMJMTP-BYPYZUCNSA-N 1 2 133.147 -1.260 40 0 AAABLO COC(=O)[C@@H]([NH3+])CON 31938204 168107227 /nfs/dbraw/zinc/10/72/27/168107227.db2.gz HHNCSOBCRULFAB-VKHMYHEASA-N 1 2 134.135 -1.623 40 0 AAABLO COC(=O)[C@@H]([NH3+])[C@@H](O)C(=O)OC 22058062 168107553 /nfs/dbraw/zinc/10/75/53/168107553.db2.gz FKPFNKFGJIMFFG-IUYQGCFVSA-N 1 2 177.156 -1.979 40 0 in-vitro AAABLO COC(=O)[C@@H](O)[C@@H]([NH3+])C(=O)OC 22058075 168109869 /nfs/dbraw/zinc/10/98/69/168109869.db2.gz FKPFNKFGJIMFFG-DMTCNVIQSA-N 1 2 177.156 -1.979 40 0 in-vitro AAABLO COC(=O)[C@H]([NH3+])CON 31938206 168118633 /nfs/dbraw/zinc/11/86/33/168118633.db2.gz HHNCSOBCRULFAB-GSVOUGTGSA-N 1 2 134.135 -1.623 40 0 AAABLO COC(=O)[C@H]([NH3+])[C@@H](O)C(=O)OC 22058066 168119798 /nfs/dbraw/zinc/11/97/98/168119798.db2.gz FKPFNKFGJIMFFG-QWWZWVQMSA-N 1 2 177.156 -1.979 40 0 in-vitro AAABLO C[C@@H]([NH3+])[C@@H]([NH3+])C(=O)[O-] 95483612 168366834 /nfs/dbraw/zinc/36/68/34/168366834.db2.gz SXGMVGOVILIERA-PWNYCUMCSA-N 1 2 118.136 -1.255 40 0 in-vivo AAABLO C[C@@H]([NH3+])[C@H]([NH3+])C(=O)[O-] 95483610 168367632 /nfs/dbraw/zinc/36/76/32/168367632.db2.gz SXGMVGOVILIERA-GBXIJSLDSA-N 1 2 118.136 -1.255 40 0 in-vivo AAABLO C[C@H]1C(=O)N(C)C(=O)[C@@H]1[NH3+] 104242737 168590463 /nfs/dbraw/zinc/59/04/63/168590463.db2.gz JMLDAVNGCRYPRI-QWWZWVQMSA-N 1 2 142.158 -1.052 40 0 AAABLO Cn1c(N)nc(=N)[nH+]c1N 4411342 169033409 /nfs/dbraw/zinc/03/34/09/169033409.db2.gz GJWWPFTULOKCAM-UHFFFAOYSA-N 1 2 140.150 -1.541 40 0 AAABLO NC(=O)C(=O)NCc1c[nH+]c[nH]1 68604221 169146800 /nfs/dbraw/zinc/14/68/00/169146800.db2.gz KFIYVDLDKCGDCI-UHFFFAOYSA-N 1 2 168.156 -1.489 40 0 AAABLO NC(=O)C(=O)NCc1c[nH]c[nH+]1 68604221 169146802 /nfs/dbraw/zinc/14/68/02/169146802.db2.gz KFIYVDLDKCGDCI-UHFFFAOYSA-N 1 2 168.156 -1.489 40 0 AAABLO [NH3+]CC[C@@H]([NH3+])[P@@](=O)([O-])O 1720909 169193183 /nfs/dbraw/zinc/19/31/83/169193183.db2.gz QUTJWYUGJBXXDF-VKHMYHEASA-N 1 2 154.106 -1.202 40 0 AAABLO [NH3+]CC[C@@H]([NH3+])[P@](=O)([O-])O 1720909 169193185 /nfs/dbraw/zinc/19/31/85/169193185.db2.gz QUTJWYUGJBXXDF-VKHMYHEASA-N 1 2 154.106 -1.202 40 0 AAABLO [NH3+]CC[C@H]([NH3+])[P@@](=O)([O-])O 5410705 169194105 /nfs/dbraw/zinc/19/41/05/169194105.db2.gz QUTJWYUGJBXXDF-GSVOUGTGSA-N 1 2 154.106 -1.202 40 0 AAABLO [NH3+]CC[C@H]([NH3+])[P@](=O)([O-])O 5410705 169194107 /nfs/dbraw/zinc/19/41/07/169194107.db2.gz QUTJWYUGJBXXDF-GSVOUGTGSA-N 1 2 154.106 -1.202 40 0 AAABLO [NH3+][C@@H](C(=O)[O-])[C@H](O)c1c[nH+]c[nH]1 13283582 169241713 /nfs/dbraw/zinc/24/17/13/169241713.db2.gz KQMBIBBJWXGSEI-RFZPGFLSSA-N 1 2 171.156 -1.145 40 0 in-vitro AAABLO [NH3+][C@@H](C(=O)[O-])[C@@H](O)c1c[nH+]c[nH]1 13283581 169242424 /nfs/dbraw/zinc/24/24/24/169242424.db2.gz KQMBIBBJWXGSEI-UHNVWZDZSA-N 1 2 171.156 -1.145 40 0 in-vitro AAABLO [NH3+][C@@H](C[NH+](CCO)CCO)C(=O)[O-] 26893463 169244043 /nfs/dbraw/zinc/24/40/43/169244043.db2.gz OZTZVVQSQNDKPB-LURJTMIESA-N 1 2 192.215 -2.315 40 0 AAABLO [NH3+][C@@H]1C(=O)O[C@@H]([C@H](O)CO)[C@@H]1O 5395747 169250480 /nfs/dbraw/zinc/25/04/80/169250480.db2.gz OEYRSQGHANBDJZ-LECHCGJUSA-N 1 2 177.156 -3.047 40 0 AAABLO [NH3+][C@@H]1C(=O)O[C@H]([C@H](O)CO)[C@@H]1O 5395745 169250646 /nfs/dbraw/zinc/25/06/46/169250646.db2.gz OEYRSQGHANBDJZ-KKQCNMDGSA-N 1 2 177.156 -3.047 40 0 AAABLO [NH3+][C@@H]1C(=O)O[C@@H]([C@@H](O)CO)[C@@H]1O 5395746 169250766 /nfs/dbraw/zinc/25/07/66/169250766.db2.gz OEYRSQGHANBDJZ-KLVWXMOXSA-N 1 2 177.156 -3.047 40 0 AAABLO [NH3+][C@@H]1C(=O)O[C@H]([C@@H](O)CO)[C@@H]1O 5395744 169250976 /nfs/dbraw/zinc/25/09/76/169250976.db2.gz OEYRSQGHANBDJZ-QMKXCQHVSA-N 1 2 177.156 -3.047 40 0 AAABLO [NH3+][C@H](C(=O)[O-])[C@@H](O)c1c[nH+]c[nH]1 5973788 169262051 /nfs/dbraw/zinc/26/20/51/169262051.db2.gz KQMBIBBJWXGSEI-WHFBIAKZSA-N 1 2 171.156 -1.145 40 0 in-vitro AAABLO [NH3+][C@H](C(=O)[O-])[C@H](O)c1c[nH+]c[nH]1 13283580 169262287 /nfs/dbraw/zinc/26/22/87/169262287.db2.gz KQMBIBBJWXGSEI-CRCLSJGQSA-N 1 2 171.156 -1.145 40 0 in-vitro AAABLO Nc1cn(N2CCOCC2)n[o+]1 12405151 169284424 /nfs/dbraw/zinc/28/44/24/169284424.db2.gz XZYRDNUZENBYFI-UHFFFAOYSA-N 1 2 171.180 -1.488 40 0 in-man AAABLO Nc1nc(N)c(NC(=O)CO)c(N)[nH+]1 4963606 169305714 /nfs/dbraw/zinc/30/57/14/169305714.db2.gz URCUQFZFCGXHNR-UHFFFAOYSA-N 1 2 198.186 -1.846 40 0 AAABLO Nc1nc(NCO)nc(NCO)[nH+]1 5178906 169305863 /nfs/dbraw/zinc/30/58/63/169305863.db2.gz SUPOBRXPULIDDX-UHFFFAOYSA-N 1 2 186.175 -1.823 40 0 AAABLO Nc1nc(NCO)[nH+]c(NCO)n1 5178906 169305865 /nfs/dbraw/zinc/30/58/65/169305865.db2.gz SUPOBRXPULIDDX-UHFFFAOYSA-N 1 2 186.175 -1.823 40 0 AAABLO Nc1nc(N)[nH+]c(CCO)n1 6261688 169306089 /nfs/dbraw/zinc/30/60/89/169306089.db2.gz GHHPLOAYWREBFO-UHFFFAOYSA-N 1 2 155.161 -1.429 40 0 AAABLO O=C(CC[NH+]1CC1)NCO 1661241 169318578 /nfs/dbraw/zinc/31/85/78/169318578.db2.gz VEIGQLNSRNRBJU-UHFFFAOYSA-N 1 2 144.174 -1.242 40 0 AAABLO O=C(Cc1cn[nH]n1)N1CC[NH2+]CC1 96527964 169322738 /nfs/dbraw/zinc/32/27/38/169322738.db2.gz HFAFJWYZCBDUJE-UHFFFAOYSA-N 1 2 195.226 -1.221 40 0 AAABLO O=C([O-])CN1CC[NH2+]CC[NH2+]CC1 19365649 169340115 /nfs/dbraw/zinc/34/01/15/169340115.db2.gz SQWPTEOHBLSZQE-UHFFFAOYSA-N 1 2 187.243 -1.434 40 0 AAABLO O=C1C[NH2+][C@H]2COC[C@H]2N1 18505950 169378065 /nfs/dbraw/zinc/37/80/65/169378065.db2.gz OYOVJNHJTUEVQS-CRCLSJGQSA-N 1 2 142.158 -1.527 40 0 AAABLO O=C1C[NH2+][C@@H]2COC[C@@H]2N1 18505944 169378171 /nfs/dbraw/zinc/37/81/71/169378171.db2.gz OYOVJNHJTUEVQS-UHNVWZDZSA-N 1 2 142.158 -1.527 40 0 AAABLO O=C1C[NH2+][C@H]2COC[C@@H]2N1 18505946 169378658 /nfs/dbraw/zinc/37/86/58/169378658.db2.gz OYOVJNHJTUEVQS-WHFBIAKZSA-N 1 2 142.158 -1.527 40 0 AAABLO O=C1C[NH2+][C@@H]2COC[C@H]2N1 18505948 169378746 /nfs/dbraw/zinc/37/87/46/169378746.db2.gz OYOVJNHJTUEVQS-RFZPGFLSSA-N 1 2 142.158 -1.527 40 0 AAABLO O=C1NCC[NH2+][C@@H]1CO 20442205 169386093 /nfs/dbraw/zinc/38/60/93/169386093.db2.gz DXVUWTCRCMXXQX-SCSAIBSYSA-N 1 2 130.147 -1.933 40 0 AAABLO O=C1NCC[NH2+][C@H]1CO 20442200 169386762 /nfs/dbraw/zinc/38/67/62/169386762.db2.gz DXVUWTCRCMXXQX-BYPYZUCNSA-N 1 2 130.147 -1.933 40 0 AAABLO O=C1N[C@@H]2NCC[NH2+][C@H]2N1 90661625 169388673 /nfs/dbraw/zinc/38/86/73/169388673.db2.gz AJNZCSDXKOIHQA-IMJSIDKUSA-N 1 2 142.162 -1.856 40 0 AAABLO O=C1N[C@H]2NCC[NH2+][C@H]2N1 90661628 169388743 /nfs/dbraw/zinc/38/87/43/169388743.db2.gz AJNZCSDXKOIHQA-ZXZARUISSA-N 1 2 142.162 -1.856 40 0 AAABLO O=C1N[C@@H]2NCC[NH2+][C@@H]2N1 90661628 169388744 /nfs/dbraw/zinc/38/87/44/169388744.db2.gz AJNZCSDXKOIHQA-ZXZARUISSA-N 1 2 142.162 -1.856 40 0 AAABLO O=C1N[C@H]2[NH2+]CCN[C@@H]2N1 90661631 169389666 /nfs/dbraw/zinc/38/96/66/169389666.db2.gz AJNZCSDXKOIHQA-QWWZWVQMSA-N 1 2 142.162 -1.856 40 0 AAABLO OCC[NH+](CO)CO 1612595 169426204 /nfs/dbraw/zinc/42/62/04/169426204.db2.gz LQOUIUASQQPAGR-UHFFFAOYSA-N 1 2 121.136 -1.820 40 0 in-vitro AAABLO Nc1[nH]c(=O)c2[nH]cnc2[n+]1O 1728359 171002292 /nfs/dbraw/zinc/00/22/92/171002292.db2.gz NHFYUOGLANHPMJ-UHFFFAOYSA-N 1 2 167.128 -1.533 40 0 in-vitro AAABLO [NH3+]CC(=O)OCO 91352911 171134505 /nfs/dbraw/zinc/13/45/05/171134505.db2.gz ZPQPJLNJGQADDE-UHFFFAOYSA-N 1 2 105.093 -1.562 40 0 AAABLO Cn1c(O)cc(=O)n(C2C[NH2+]C2)c1=O 102233786 171163567 /nfs/dbraw/zinc/16/35/67/171163567.db2.gz OLQZLSWQYMOWOI-UHFFFAOYSA-N 1 2 197.194 -1.231 40 0 AAABLO O=S1(=O)CC2(COCC[NH2+]2)C1 306145663 171191028 /nfs/dbraw/zinc/19/10/28/171191028.db2.gz MPSPSUOTRXAZFG-UHFFFAOYSA-N 1 2 177.225 -1.227 40 0 AAABLO S=C1N[C@@H]2NC[NH2+][C@H]2N1 19327645 351389629 /nfs/dbraw/zinc/38/96/29/351389629.db2.gz YRJRKIUGMUEARY-HRFVKAFMSA-N 1 2 144.203 -1.733 40 0 AAABLO C[NH+](C)CC(=O)c1c[nH]c(=O)[nH]c1=O 1760153 342964138 /nfs/dbraw/zinc/96/41/38/342964138.db2.gz SYBKTBUTYSSEMH-UHFFFAOYSA-N 1 2 197.194 -1.193 40 0 AAABLO CN(C)n1cc(N)[o+]n1 3632892 342982905 /nfs/dbraw/zinc/98/29/05/342982905.db2.gz DTIPHVKIVUVQDK-UHFFFAOYSA-N 1 2 129.143 -1.258 40 0 AAABLO C[C@H]1CN[C@@H]2C(=O)NC(=O)N[C@@H]2[NH2+]1 22589949 343081571 /nfs/dbraw/zinc/08/15/71/343081571.db2.gz XYLXQPWBEAJZGS-YUPRTTJUSA-N 1 2 184.199 -1.694 40 0 AAABLO C[C@H]1CN[C@H]2C(=O)NC(=O)N[C@@H]2[NH2+]1 22589936 343081853 /nfs/dbraw/zinc/08/18/53/343081853.db2.gz XYLXQPWBEAJZGS-LMVFSUKVSA-N 1 2 184.199 -1.694 40 0 AAABLO CN1C(=O)[C@H]2[C@@H]([NH2+]CN2C)N(C)C1=O 31601665 343093609 /nfs/dbraw/zinc/09/36/09/343093609.db2.gz QISGHOCVHLUEOE-RITPCOANSA-N 1 2 198.226 -1.303 40 0 AAABLO C[NH+](C)Cc1c(O)[nH]c(=O)[nH]c1=O 33773197 343106088 /nfs/dbraw/zinc/10/60/88/343106088.db2.gz RYLVYOXCESSSNZ-UHFFFAOYSA-N 1 2 185.183 -1.170 40 0 AAABLO O=C1NCC[NH2+][C@]12CCOC2 70993496 343546877 /nfs/dbraw/zinc/54/68/77/343546877.db2.gz MNPVOKQVDRVYJK-ZETCQYMHSA-N 1 2 156.185 -1.135 40 0 AAABLO O=C1NCC[NH2+][C@@]12CCOC2 70993493 343546936 /nfs/dbraw/zinc/54/69/36/343546936.db2.gz MNPVOKQVDRVYJK-SSDOTTSWSA-N 1 2 156.185 -1.135 40 0 AAABLO C[C@H]([NH3+])[C@H]([NH3+])C(=O)[O-] 95483609 343683842 /nfs/dbraw/zinc/68/38/42/343683842.db2.gz SXGMVGOVILIERA-HRFVKAFMSA-N 1 2 118.136 -1.255 40 0 biogenic,in-vitro AAABLO C[C@H]([NH3+])[C@@H]([NH3+])C(=O)[O-] 95483611 343683911 /nfs/dbraw/zinc/68/39/11/343683911.db2.gz SXGMVGOVILIERA-STHAYSLISA-N 1 2 118.136 -1.255 40 0 in-vitro AAABLO CC1=CC(=O)N=C2N[NH+]=C(N)N2N1 137876261 343987255 /nfs/dbraw/zinc/98/72/55/343987255.db2.gz YYPHFMZOVCVRQA-UHFFFAOYSA-N 1 2 180.171 -1.574 40 0 AAABLO NC1=C(N)NC[NH2+]C1 140418567 343999954 /nfs/dbraw/zinc/99/99/54/343999954.db2.gz KGIGGJYKSKNLDM-UHFFFAOYSA-N 1 2 114.152 -1.777 40 0 AAABLO C[NH+]1CC(NS(N)(=O)=O)C1 307554302 346109702 /nfs/dbraw/zinc/10/97/02/346109702.db2.gz MHDBDKKHWYOBHO-UHFFFAOYSA-N 1 2 165.218 -1.907 40 0 AAABLO C[C@@H]1C(=O)N(C)C(=O)[C@@H]1[NH3+] 17142525 351383071 /nfs/dbraw/zinc/38/30/71/351383071.db2.gz JMLDAVNGCRYPRI-IUYQGCFVSA-N 1 2 142.158 -1.052 40 0 AAABLO S=C1N[C@H]2NC[NH2+][C@H]2N1 19327648 351389571 /nfs/dbraw/zinc/38/95/71/351389571.db2.gz YRJRKIUGMUEARY-WSOKHJQSSA-N 1 2 144.203 -1.733 40 0 AAABLO S=C1N[C@@H]2NC[NH2+][C@@H]2N1 19327648 351389572 /nfs/dbraw/zinc/38/95/72/351389572.db2.gz YRJRKIUGMUEARY-WSOKHJQSSA-N 1 2 144.203 -1.733 40 0 AAABLO S=C1N[C@H]2[NH2+]CN[C@@H]2N1 19327651 351389641 /nfs/dbraw/zinc/38/96/41/351389641.db2.gz YRJRKIUGMUEARY-PWNYCUMCSA-N 1 2 144.203 -1.733 40 0 AAABLO C[C@@H]1CN[C@@H]2C(=O)NC(=O)N[C@@H]2[NH2+]1 22589943 351413149 /nfs/dbraw/zinc/41/31/49/351413149.db2.gz XYLXQPWBEAJZGS-WISUUJSJSA-N 1 2 184.199 -1.694 40 0 AAABLO OCN1CC[NH+](CO)CC1 22591392 351413558 /nfs/dbraw/zinc/41/35/58/351413558.db2.gz NQEQVKVMCQIFFB-UHFFFAOYSA-N 1 2 146.190 -1.496 40 0 AAABLO C[C@@H]1CN[C@H]2C(=O)NC(=O)N[C@@H]2[NH2+]1 22589930 351413615 /nfs/dbraw/zinc/41/36/15/351413615.db2.gz XYLXQPWBEAJZGS-WDCZJNDASA-N 1 2 184.199 -1.694 40 0 AAABLO C[NH+](C)Cc1nnnn1CCO 217744354 371712193 /nfs/dbraw/zinc/71/21/93/371712193.db2.gz KDTCBLQZBRLGFJ-UHFFFAOYSA-N 1 2 171.204 -1.273 40 0 AAABLO C[NH2+]CC([NH3+])C(=O)[O-] 1560408717 1170661593 /nfs/dbraw/zinc/66/15/93/1170661593.db2.gz CINCFMLFRVVZSA-UHFFFAOYSA-N 1 2 117.128 -1.219 40 0 AAABLO CC([NH3+])=c1ccc(=C=N)cc1 1560408760 1170662810 /nfs/dbraw/zinc/66/28/10/1170662810.db2.gz PIXVXMHNNLESDC-UHFFFAOYSA-N 1 2 145.185 -1.085 40 0 AAABLO