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-])CCNC(=O)c1cncc([O-])c1 ZINC000000251655 383847729 /nfs/dbraw/zinc/84/77/29/383847729.db2.gz FHPYYJWFQPMLGL-UHFFFAOYSA-N -2 1 210.189 -0.008 50 0 BBAAML O=C([O-])CNC=C1C(=O)[N-]C(=S)NC1=O ZINC000001052072 385731834 /nfs/dbraw/zinc/73/18/34/385731834.db2.gz OMUSFKVATZNCEN-UHFFFAOYSA-N -2 1 229.217 -0.673 50 0 BBAAML O=C([O-])CN/C=C1\C(=O)[N-]C(=S)NC1=O ZINC000001052072 385731833 /nfs/dbraw/zinc/73/18/33/385731833.db2.gz OMUSFKVATZNCEN-UHFFFAOYSA-N -2 1 229.217 -0.673 50 0 BBAAML O=C([O-])CN/C=C1/C(=O)[N-]C(=S)NC1=O ZINC000001052072 385731830 /nfs/dbraw/zinc/73/18/30/385731830.db2.gz OMUSFKVATZNCEN-UHFFFAOYSA-N -2 1 229.217 -0.673 50 0 BBAAML O=C([O-])CC[C@@H](C[P@@](=O)([O-])O)C(=O)[O-] ZINC000001542148 383906122 /nfs/dbraw/zinc/90/61/22/383906122.db2.gz ISEYJGQFXSTPMQ-BYPYZUCNSA-N -3 1 226.121 -0.270 50 0 in-vivo BBAAML O=C([O-])c1[nH]c(=O)[n-]c(=O)c1Br ZINC000001666478 355909830 /nfs/dbraw/zinc/90/98/30/355909830.db2.gz YQYHIPBLZSIHDI-UHFFFAOYSA-N -2 1 234.993 -0.476 50 0 in-vitro BBAAML O=c1cc(CSc2n[nH]c(=O)[n-]c2=O)[n-][nH]1 ZINC000001916875 384920187 /nfs/dbraw/zinc/92/01/87/384920187.db2.gz QJZQKJBGMPANCU-UHFFFAOYSA-N -2 1 241.232 -0.409 50 0 BBAAML O=C(NCCS(=O)(=O)[O-])c1cncc([O-])c1 ZINC000002097573 182198082 /nfs/dbraw/zinc/19/80/82/182198082.db2.gz AJYOICLATROSCC-UHFFFAOYSA-N -2 1 246.244 -0.595 50 0 BBAAML O=C([O-])[C@@H]1CCCN1C[P@@](=O)([O-])O ZINC000002267550 368142981 /nfs/dbraw/zinc/14/29/81/368142981.db2.gz VKPXRUJVBJBKGE-YFKPBYRVSA-N -2 1 209.138 -0.329 50 0 BBAAML O=C([O-])[C@H]1CCCN1C[P@@](=O)([O-])O ZINC000002267552 368142721 /nfs/dbraw/zinc/14/27/21/368142721.db2.gz VKPXRUJVBJBKGE-RXMQYKEDSA-N -2 1 209.138 -0.329 50 0 BBAAML Nc1[n-]cnc2nc(S(=O)(=O)[O-])nc1-2 ZINC000002486839 383967205 /nfs/dbraw/zinc/96/72/05/383967205.db2.gz QYNWEMGNEDQMKI-UHFFFAOYSA-N -2 1 215.194 -0.818 50 0 BBAAML O=C([O-])CNC(=O)C=C1SC(=O)[N-]C1=O ZINC000002533914 342723137 /nfs/dbraw/zinc/72/31/37/342723137.db2.gz PNQKUICMNNQEAK-IWQZZHSRSA-N -2 1 230.201 -0.946 50 0 BBAAML CN(C=O)C[P@](=O)([O-])CCC(=O)[O-] ZINC000003117835 346265553 /nfs/dbraw/zinc/26/55/53/346265553.db2.gz YAUJMBUWFCBZKA-UHFFFAOYSA-N -2 1 209.138 -0.223 50 0 BBAAML O=C([O-])[C@H](CS)NC(=O)c1cncc([O-])c1 ZINC000003832516 343273013 /nfs/dbraw/zinc/27/30/13/343273013.db2.gz KHDOFAUZIPKSLD-ZETCQYMHSA-N -2 1 242.256 -0.100 50 0 BBAAML O=C([O-])[C@@H](CS)NC(=O)c1cncc([O-])c1 ZINC000003832517 343272774 /nfs/dbraw/zinc/27/27/74/343272774.db2.gz KHDOFAUZIPKSLD-SSDOTTSWSA-N -2 1 242.256 -0.100 50 0 BBAAML [NH3+]C[P@](=O)([O-])C[C@H](CCC(=O)[O-])C(=O)[O-] ZINC000004089172 411190403 /nfs/dbraw/zinc/19/04/03/411190403.db2.gz ZSUPTWOVEHNLSW-YFKPBYRVSA-N -2 1 239.164 -0.261 50 0 BBAAML [NH3+]C[P@](=O)([O-])C[C@@H](CCC(=O)[O-])C(=O)[O-] ZINC000004089174 398328413 /nfs/dbraw/zinc/32/84/13/398328413.db2.gz ZSUPTWOVEHNLSW-RXMQYKEDSA-N -2 1 239.164 -0.261 50 0 BBAAML Nn1c(=O)c(CCC(=O)[O-])n[n-]c1=S ZINC000004555617 384069356 /nfs/dbraw/zinc/06/93/56/384069356.db2.gz UDRLQUBSFWAFSO-UHFFFAOYSA-N -2 1 216.222 -0.968 50 0 BBAAML C[C@H](Sc1nc(N)cc(=O)[n-]1)C(=O)[O-] ZINC000004637234 177030099 /nfs/dbraw/zinc/03/00/99/177030099.db2.gz UBNNYFRYBPPHFY-VKHMYHEASA-N -2 1 215.234 -0.083 50 0 BBAAML C[C@@H](Sc1nc(N)cc(=O)[n-]1)C(=O)[O-] ZINC000004637235 176010015 /nfs/dbraw/zinc/01/00/15/176010015.db2.gz UBNNYFRYBPPHFY-GSVOUGTGSA-N -2 1 215.234 -0.083 50 0 BBAAML Nc1cc(=O)[n-]c(SCCC(=O)[O-])n1 ZINC000005646639 342767876 /nfs/dbraw/zinc/76/78/76/342767876.db2.gz AVUZNCBNWOIPHH-UHFFFAOYSA-N -2 1 215.234 -0.081 50 0 BBAAML C[C@H](Nc1nc(F)cc(=O)[n-]1)C(=O)[O-] ZINC000005687056 346903907 /nfs/dbraw/zinc/90/39/07/346903907.db2.gz HZMXVWXPJVWMFO-VKHMYHEASA-N -2 1 201.157 -0.206 50 0 BBAAML C[C@@H](Nc1nc(F)cc(=O)[n-]1)C(=O)[O-] ZINC000005687074 346903416 /nfs/dbraw/zinc/90/34/16/346903416.db2.gz HZMXVWXPJVWMFO-GSVOUGTGSA-N -2 1 201.157 -0.206 50 0 BBAAML CC(=O)Nc1nc([O-])c(CC(=O)[O-])s1 ZINC000005789478 350784788 /nfs/dbraw/zinc/78/47/88/350784788.db2.gz HAAKYQNTHDBOOG-BYPYZUCNSA-N -2 1 216.218 -0.405 50 0 BBAAML CC(=O)Nc1nc([O-])c(CC(=O)[O-])s1 ZINC000005789479 188103162 /nfs/dbraw/zinc/10/31/62/188103162.db2.gz HAAKYQNTHDBOOG-SCSAIBSYSA-N -2 1 216.218 -0.405 50 0 BBAAML O=C([O-])c1nc2nc3c(c(=O)n2[n-]1)CCC3 ZINC000006073484 187302020 /nfs/dbraw/zinc/30/20/20/187302020.db2.gz YFPYNCCLYLTRKN-UHFFFAOYSA-N -2 1 220.188 -0.396 50 0 BBAAML O=C([O-])[C@H]1CC=CC[C@H]1C(=O)Nc1nn[n-]n1 ZINC000006760909 349837893 /nfs/dbraw/zinc/83/78/93/349837893.db2.gz BBRXCUWGTYJSEL-RITPCOANSA-N -2 1 237.219 -0.195 50 0 BBAAML O=C([O-])[C@H]1CC=CC[C@H]1C(=O)Nc1nnn[n-]1 ZINC000006760909 349837889 /nfs/dbraw/zinc/83/78/89/349837889.db2.gz BBRXCUWGTYJSEL-RITPCOANSA-N -2 1 237.219 -0.195 50 0 BBAAML O=C([O-])[C@H]1CC=CC[C@@H]1C(=O)Nc1nn[n-]n1 ZINC000006760910 360749052 /nfs/dbraw/zinc/74/90/52/360749052.db2.gz BBRXCUWGTYJSEL-WDSKDSINSA-N -2 1 237.219 -0.195 50 0 BBAAML O=C([O-])[C@H]1CC=CC[C@@H]1C(=O)Nc1nnn[n-]1 ZINC000006760910 360749049 /nfs/dbraw/zinc/74/90/49/360749049.db2.gz BBRXCUWGTYJSEL-WDSKDSINSA-N -2 1 237.219 -0.195 50 0 BBAAML O=C([O-])[C@@H]1CC=CC[C@H]1C(=O)Nc1nn[n-]n1 ZINC000006760911 360749106 /nfs/dbraw/zinc/74/91/06/360749106.db2.gz BBRXCUWGTYJSEL-PHDIDXHHSA-N -2 1 237.219 -0.195 50 0 BBAAML O=C([O-])[C@@H]1CC=CC[C@H]1C(=O)Nc1nnn[n-]1 ZINC000006760911 360749102 /nfs/dbraw/zinc/74/91/02/360749102.db2.gz BBRXCUWGTYJSEL-PHDIDXHHSA-N -2 1 237.219 -0.195 50 0 BBAAML O=C([O-])[C@@H]1CC=CC[C@@H]1C(=O)Nc1nn[n-]n1 ZINC000006760912 385832733 /nfs/dbraw/zinc/83/27/33/385832733.db2.gz BBRXCUWGTYJSEL-NTSWFWBYSA-N -2 1 237.219 -0.195 50 0 BBAAML O=C([O-])[C@@H]1CC=CC[C@@H]1C(=O)Nc1nnn[n-]1 ZINC000006760912 385832728 /nfs/dbraw/zinc/83/27/28/385832728.db2.gz BBRXCUWGTYJSEL-NTSWFWBYSA-N -2 1 237.219 -0.195 50 0 BBAAML Nc1nc(SCC(=O)[O-])[n-]c(=O)c1N ZINC000008602478 384205481 /nfs/dbraw/zinc/20/54/81/384205481.db2.gz ZAGRWEOGHJROGH-UHFFFAOYSA-N -2 1 216.222 -0.477 50 0 in-vitro BBAAML Nc1cc(=O)[n-]c(SCC(=O)[O-])n1 ZINC000008846310 342805119 /nfs/dbraw/zinc/80/51/19/342805119.db2.gz JIGSQJLRVOGEGH-UHFFFAOYSA-N -2 1 201.207 -0.059 50 0 BBAAML O=C([O-])CC[C@H](C[P@@](=O)([O-])O)C(=O)[O-] ZINC000013470225 384361379 /nfs/dbraw/zinc/36/13/79/384361379.db2.gz ISEYJGQFXSTPMQ-SCSAIBSYSA-N -3 1 226.121 -0.270 50 0 in-vivo BBAAML CN1C(=O)N(C)[C@@H]2[N-]c3nonc3N[C@@H]21 ZINC000013770014 342871733 /nfs/dbraw/zinc/87/17/33/342871733.db2.gz JGUZCYMVMNCBGF-OLQVQODUSA-N -2 1 210.197 -0.444 50 0 BBAAML Cc1nc2[n-]cnn2c(=O)c1CC(=O)[O-] ZINC000018151912 342932266 /nfs/dbraw/zinc/93/22/66/342932266.db2.gz NJISAHVJJLIVTK-UHFFFAOYSA-N -2 1 208.177 -0.647 50 0 BBAAML Cc1nc2[n-]cnn2c(=O)c1CCC(=O)[O-] ZINC000019702152 342954098 /nfs/dbraw/zinc/95/40/98/342954098.db2.gz MMSLJBLQCQNPAU-UHFFFAOYSA-N -2 1 222.204 -0.257 50 0 BBAAML [NH3+][C@H](CC[P@](=O)([O-])CCC(=O)[O-])C(=O)[O-] ZINC000020112395 371231043 /nfs/dbraw/zinc/23/10/43/371231043.db2.gz CIOKCIBFBZYLCA-RXMQYKEDSA-N -2 1 239.164 -0.467 50 0 BBAAML Cn1c(N)nc([O-])c(CCCCC(=O)[O-])c1=O ZINC000025578658 343092386 /nfs/dbraw/zinc/09/23/86/343092386.db2.gz BATTZTWVZLRWHJ-UHFFFAOYSA-N -2 1 241.247 -0.135 50 0 BBAAML Nn1c(=O)[nH]c([O-])c(CCCCC(=O)[O-])c1=O ZINC000025578674 384854847 /nfs/dbraw/zinc/85/48/47/384854847.db2.gz IJQBYQQOQJHJHC-UHFFFAOYSA-N -2 1 243.219 -0.834 50 0 BBAAML Nc1nc([O-])c(CCCCC(=O)[O-])c(=O)[nH]1 ZINC000031439840 356366634 /nfs/dbraw/zinc/36/66/34/356366634.db2.gz QKBPGLUICBUYJE-UHFFFAOYSA-N -2 1 227.220 -0.145 50 0 BBAAML O=C([O-])[C@@H]1[NH2+]CCC[C@@H]1P(=O)([O-])[O-] ZINC000034383906 360458799 /nfs/dbraw/zinc/45/87/99/360458799.db2.gz VAMLKMKDDVBZIL-CRCLSJGQSA-N -2 1 209.138 -0.631 50 0 BBAAML O=C([O-])[C@@H]1[NH2+]CCC[C@H]1P(=O)([O-])[O-] ZINC000034383907 360458906 /nfs/dbraw/zinc/45/89/06/360458906.db2.gz VAMLKMKDDVBZIL-RFZPGFLSSA-N -2 1 209.138 -0.631 50 0 BBAAML O=C([O-])[C@H]1[NH2+]CCC[C@@H]1P(=O)([O-])[O-] ZINC000034383908 360458879 /nfs/dbraw/zinc/45/88/79/360458879.db2.gz VAMLKMKDDVBZIL-WHFBIAKZSA-N -2 1 209.138 -0.631 50 0 BBAAML O=C([O-])[C@H]1[NH2+]CCC[C@H]1P(=O)([O-])[O-] ZINC000034383909 360458922 /nfs/dbraw/zinc/45/89/22/360458922.db2.gz VAMLKMKDDVBZIL-UHNVWZDZSA-N -2 1 209.138 -0.631 50 0 BBAAML Cn1[n-]c(=O)c2c1[nH]cc(C(=O)[O-])c2=O ZINC000058037673 384979907 /nfs/dbraw/zinc/97/99/07/384979907.db2.gz ROPJQCQIBFMBSO-UHFFFAOYSA-N -2 1 209.161 -0.747 50 0 BBAAML O=C([O-])c1cc(=O)[n-]c(-c2ncccn2)n1 ZINC000063110929 385207831 /nfs/dbraw/zinc/20/78/31/385207831.db2.gz BKGWIMFCVCSBIP-UHFFFAOYSA-N -2 1 218.172 -0.075 50 0 BBAAML O=C([O-])c1cnc(-c2ccncn2)[n-]c1=O ZINC000069639911 343074424 /nfs/dbraw/zinc/07/44/24/343074424.db2.gz YYRGZNOBMPOOMZ-UHFFFAOYSA-N -2 1 218.172 -0.075 50 0 BBAAML O=C([O-])CCS(=O)(=O)c1nc[n-]n1 ZINC000095192364 384366814 /nfs/dbraw/zinc/36/68/14/384366814.db2.gz UMBLJVCSCURISE-UHFFFAOYSA-N -2 1 205.195 -0.947 50 0 BBAAML O=C([O-])CCS(=O)(=O)c1ncn[n-]1 ZINC000095192364 384366807 /nfs/dbraw/zinc/36/68/07/384366807.db2.gz UMBLJVCSCURISE-UHFFFAOYSA-N -2 1 205.195 -0.947 50 0 BBAAML C[C@@H](C(=O)[O-])n1cnc(-c2nn[n-]n2)n1 ZINC000095195200 371259351 /nfs/dbraw/zinc/25/93/51/371259351.db2.gz AHTYWVMRJRBQGB-VKHMYHEASA-N -2 1 209.169 -0.896 50 0 BBAAML C[C@H](C(=O)[O-])n1cnc(-c2nn[n-]n2)n1 ZINC000095195201 348834288 /nfs/dbraw/zinc/83/42/88/348834288.db2.gz AHTYWVMRJRBQGB-GSVOUGTGSA-N -2 1 209.169 -0.896 50 0 BBAAML CC[C@@H](C(=O)[O-])n1cnc(-c2nn[n-]n2)n1 ZINC000095258643 371263454 /nfs/dbraw/zinc/26/34/54/371263454.db2.gz DDEGUMFTNUWJFG-BYPYZUCNSA-N -2 1 223.196 -0.506 50 0 BBAAML CC[C@H](C(=O)[O-])n1cnc(-c2nn[n-]n2)n1 ZINC000095258644 371260311 /nfs/dbraw/zinc/26/03/11/371260311.db2.gz DDEGUMFTNUWJFG-SCSAIBSYSA-N -2 1 223.196 -0.506 50 0 BBAAML O=C([O-])CCn1[nH]c(CC(=O)[O-])cc1=O ZINC000100226997 384623933 /nfs/dbraw/zinc/62/39/33/384623933.db2.gz VACNUCIWVNKGQT-UHFFFAOYSA-N -2 1 214.177 -0.722 50 0 BBAAML O=c1c2ccccc2c(=O)c(=N\[O-])/c1=N/[O-] ZINC000100467795 384731192 /nfs/dbraw/zinc/73/11/92/384731192.db2.gz QINKSSGOYPIIMX-OXAWKVHCSA-N -2 1 218.168 -0.984 50 0 BBAAML Cc1onc(N)c1S(=O)(=O)[N-][C@H](C)C(=O)[O-] ZINC000263558397 135360430 /nfs/dbraw/zinc/36/04/30/135360430.db2.gz PQCYMSWVLAZFNK-GSVOUGTGSA-N -2 1 249.248 -0.683 50 0 BBAAML Cc1[n-][nH]c(=O)c1CC(=O)NC(C)(C)C(=O)[O-] ZINC000426537487 635727025 /nfs/dbraw/zinc/72/70/25/635727025.db2.gz MFVMISPXUBHDRO-UHFFFAOYSA-N -2 1 241.247 -0.054 50 0 BBAAML