smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1cccc(Oc2nc[n-]c(=O)c2C=CC(C)=O)c1 ZINC000072177625 176334110 /nfs/dbraw/zinc/33/41/10/176334110.db2.gz RLEFBPKLKPFZCI-VOTSOKGWSA-N -1 3 286.287 2.585 1 30 CFEFHM C=CCSc1nc(=O)c(CC)c([O-])n1[C@@H](C)CC ZINC000100560275 185720443 /nfs/dbraw/zinc/72/04/43/185720443.db2.gz SQYPMYMVOLHRPV-VIFPVBQESA-N -1 3 268.382 2.760 3 30 CFEFHM CN(C)c1ccc(OCCCCCCC(=O)N[O-])cc1 ZINC000040617188 174353997 /nfs/dbraw/zinc/35/39/97/174353997.db2.gz UVUVYSYWSTVIBF-UHFFFAOYSA-N -1 3 280.368 2.587 1 30 in-vivo CFEFHM O=C1C=C(c2ccccc2)C(=O)c2cccc([O-])c21 ZINC000071330642 176124463 /nfs/dbraw/zinc/12/44/63/176124463.db2.gz LKPNTMRUGRFRCU-UHFFFAOYSA-N -1 3 250.253 2.855 1 30 CFEFHM O=C1c2c(cccc2[O-])O/C1=C\c1cccc(O)c1 ZINC000072106389 176316363 /nfs/dbraw/zinc/31/63/63/176316363.db2.gz QBZGCIDEBAZFBJ-JYRVWZFOSA-N -1 3 254.241 2.714 1 30 CFEFHM Cc1cccc(NN=Cc2ccc(O)c([O-])c2O)c1 ZINC000005445584 170099728 /nfs/dbraw/zinc/09/97/28/170099728.db2.gz AQSOZKVNPGTRAZ-OVCLIPMQSA-N -1 3 258.277 2.558 1 30 CFEFHM COc1cc([O-])c2c(=O)cc(C)oc2c1C[C@H]1OC1(C)C ZINC000015273910 560230085 /nfs/dbraw/zinc/23/00/85/560230085.db2.gz TYPTVMRZTYOAKK-CYBMUJFWSA-N -1 3 290.315 2.536 1 30 biogenic,in-vitro CFEFHM COc1cc(=O)c2c([O-])cc(C)oc-2c1C[C@H]1OC1(C)C ZINC000015273910 560230086 /nfs/dbraw/zinc/23/00/86/560230086.db2.gz TYPTVMRZTYOAKK-CYBMUJFWSA-N -1 3 290.315 2.536 1 30 biogenic,in-vitro CFEFHM CCCCCC#C[C@@]1([S-])C=CC=C[C@]1(O)OC(C)=O ZINC000205487852 397616280 /nfs/dbraw/zinc/61/62/80/397616280.db2.gz LCHKJCITMQVZIL-CABCVRRESA-N -1 3 280.389 2.616 2 30 CFEFHM CC(CSc1ccccc1)=NNc1nc([O-])c(C)s1 ZINC000045314920 175357534 /nfs/dbraw/zinc/35/75/34/175357534.db2.gz YQYRWEHNKZZNOL-QNKACBJSSA-N -1 3 293.417 2.762 1 30 CFEFHM Cc1nc(-c2ccc(OCC(C)C)c(C#N)c2)cc(=O)[n-]1 ZINC000095583921 185013157 /nfs/dbraw/zinc/01/31/57/185013157.db2.gz YJHOJQVYSVHZOQ-UHFFFAOYSA-N -1 3 283.331 2.652 1 30 CFEFHM O=c1[nH]c2ccccc2cc1/C=N/c1ccccc1[O-] ZINC000095597362 185015552 /nfs/dbraw/zinc/01/55/52/185015552.db2.gz CTUKNFRGNGQQHH-LICLKQGHSA-N -1 3 264.284 2.984 1 30 CFEFHM Cn1c(CCCCCCC(=O)N[O-])nc2ccccc21 ZINC000096914763 185128977 /nfs/dbraw/zinc/12/89/77/185128977.db2.gz PNFZLYXKDVFENF-UHFFFAOYSA-N -1 3 275.352 2.572 1 30 CFEFHM C=C(C)c1cc([O-])cc2ncn(-c3ccc(O)cc3)c(=O)c21 ZINC000013685484 170578257 /nfs/dbraw/zinc/57/82/57/170578257.db2.gz HXWYZGZFDYRCBN-UHFFFAOYSA-N -1 3 294.310 2.830 1 30 CFEFHM CC(=O)N([O-])CCOc1ccc(-c2ccc(C#N)cc2)cc1 ZINC000029339127 171594650 /nfs/dbraw/zinc/59/46/50/171594650.db2.gz ZOQRCAUTYNYRRI-UHFFFAOYSA-N -1 3 296.326 2.842 1 30 CFEFHM COc1cccc2c1C(=O)C(c1ccc([O-])cc1)=CC2=O ZINC000071296993 176112104 /nfs/dbraw/zinc/11/21/04/176112104.db2.gz SRURJJYDFSINQP-UHFFFAOYSA-N -1 3 280.279 2.863 1 30 CFEFHM O=C1ON=C(c2ccccc2[O-])/C1=C/c1cccs1 ZINC000040688884 174376078 /nfs/dbraw/zinc/37/60/78/174376078.db2.gz DAHVKFBDFFFTSI-FLIBITNWSA-N -1 3 271.297 2.798 1 30 CFEFHM C[C@@H](CCCCC(=O)Nc1ccccc1)CC(=O)N[O-] ZINC000072128531 176321305 /nfs/dbraw/zinc/32/13/05/176321305.db2.gz MBWDUKWBQMYXDD-LBPRGKRZSA-N -1 3 278.352 2.717 1 30 CFEFHM CC(CSc1ccccc1)=NNc1nc([O-])c(C)s1 ZINC000045314916 175357498 /nfs/dbraw/zinc/35/74/98/175357498.db2.gz YQYRWEHNKZZNOL-XBDQXEDDSA-N -1 3 293.417 2.762 1 30 CFEFHM CCCCCC#C[C@@]1([S-])C=CC=C[C@@]1(O)OC(C)=O ZINC000205487823 397616275 /nfs/dbraw/zinc/61/62/75/397616275.db2.gz LCHKJCITMQVZIL-HUUCEWRRSA-N -1 3 280.389 2.616 2 30 CFEFHM [O-]c1c(O)ccc(C=NNc2ccc(Cl)cc2)c1O ZINC000005783922 170139823 /nfs/dbraw/zinc/13/98/23/170139823.db2.gz RTAUGTZBLILHLD-VIZOYTHASA-N -1 3 278.695 2.903 1 30 in-vitro CFEFHM COc1ccc2c(c1)O/C(=C\c1ccc(O)cc1[O-])C2=O ZINC000072178035 176334006 /nfs/dbraw/zinc/33/40/06/176334006.db2.gz NYJHNOWKRFWJRW-UUASQNMZSA-N -1 3 284.267 2.723 1 30 CFEFHM O=C(CCCCCCc1nc2ccccc2[nH]1)N[O-] ZINC000096914749 185129500 /nfs/dbraw/zinc/12/95/00/185129500.db2.gz XUKAVFWFVUQTCG-UHFFFAOYSA-N -1 3 261.325 2.561 1 30 CFEFHM N#Cc1ccc(Cn2cncn2)cc1-c1ccc([O-])cc1 ZINC000045355217 175362098 /nfs/dbraw/zinc/36/20/98/175362098.db2.gz OLYDACSQBIJZBV-UHFFFAOYSA-N -1 3 276.299 2.571 1 30 CFEFHM Cc1cccc([O-])c1C(=O)C1=CCCN2CCC[C@@H]12 ZINC000049421804 524703405 /nfs/dbraw/zinc/70/34/05/524703405.db2.gz KNSLYJICIDVPEX-ZDUSSCGKSA-N -1 3 257.333 2.678 1 30 CFEFHM O=C1C=C(c2ccc([O-])cc2)C(=O)c2ccccc21 ZINC000036427993 172635376 /nfs/dbraw/zinc/63/53/76/172635376.db2.gz UTGTVDAIRBBAPK-UHFFFAOYSA-N -1 3 250.253 2.855 1 30 CFEFHM O=C(N[O-])C(c1cccc(F)c1)c1cccc(F)c1 ZINC000045286806 175354151 /nfs/dbraw/zinc/35/41/51/175354151.db2.gz OCJJUBQJPOHGBE-UHFFFAOYSA-N -1 3 263.243 2.602 1 30 in-vivo CFEFHM CC(=N[N-]c1nc2cccnc2s1)c1ccccn1 ZINC000005582007 170115737 /nfs/dbraw/zinc/11/57/37/170115737.db2.gz ANMRRQRSIVOLHB-RQZCQDPDSA-N -1 3 269.333 2.922 1 30 CFEFHM O=C1C=C(c2ccccc2)C(=O)c2c([O-])cccc21 ZINC000071317329 176122261 /nfs/dbraw/zinc/12/22/61/176122261.db2.gz JXLXHUTXJMZVGZ-UHFFFAOYSA-N -1 3 250.253 2.855 1 30 CFEFHM O=C(CC12C[C@H]3C[C@H](CC(Br)(C3)C1)C2)N[O-] ZINC000095591811 185013673 /nfs/dbraw/zinc/01/36/73/185013673.db2.gz FUICZVPFTXZJDV-LRSDLPTKSA-N -1 3 288.185 2.616 1 30 CFEFHM COc1cc(-c2cccc(C)n2)nc(/C=N/[O-])c1SC ZINC000096932477 185132037 /nfs/dbraw/zinc/13/20/37/185132037.db2.gz UFSZPVKXDNGQHJ-OVCLIPMQSA-N -1 3 289.360 2.991 1 30 CFEFHM [O-]c1csc(NN=CCSc2ccc(Cl)cc2)n1 ZINC000045315267 175357847 /nfs/dbraw/zinc/35/78/47/175357847.db2.gz WXDFFMICIXUJCR-ACAGNQJTSA-N -1 3 299.808 2.637 1 30 CFEFHM O=C1C=C(c2ccc(O)cc2)C(=O)c2cccc([O-])c21 ZINC000038920947 174159566 /nfs/dbraw/zinc/15/95/66/174159566.db2.gz AHEPGAVEXASANC-UHFFFAOYSA-N -1 3 266.252 2.560 1 30 CFEFHM O=C(/C=C1\C(=O)Nc2ccccc21)c1cccc([O-])c1 ZINC000071318541 176122041 /nfs/dbraw/zinc/12/20/41/176122041.db2.gz PINBWIVHMRTMQV-LCYFTJDESA-N -1 3 265.268 2.611 1 30 CFEFHM C[C@H](CCCCC(=O)Nc1ccccc1)CC(=O)N[O-] ZINC000072128532 176321118 /nfs/dbraw/zinc/32/11/18/176321118.db2.gz MBWDUKWBQMYXDD-GFCCVEGCSA-N -1 3 278.352 2.717 1 30 CFEFHM CC(=O)N([O-])c1ccc2c(c1)Cc1cc(C#N)ccc1-2 ZINC000005159943 170072192 /nfs/dbraw/zinc/07/21/92/170072192.db2.gz PDWMXZYJYMCFMJ-UHFFFAOYSA-N -1 3 264.284 2.872 1 30 CFEFHM COc1c([O-])c(C)cc2c1C1=CC(=O)C(C)(C)C1=CC2=O ZINC000096933044 185131798 /nfs/dbraw/zinc/13/17/98/185131798.db2.gz LFSUFCYQYMSWMN-UHFFFAOYSA-N -1 3 284.311 2.824 1 30 CFEFHM CCCCCC#C[C@]1([S-])C=CC=C[C@@]1(O)OC(C)=O ZINC000205487806 397616321 /nfs/dbraw/zinc/61/63/21/397616321.db2.gz LCHKJCITMQVZIL-LSDHHAIUSA-N -1 3 280.389 2.616 2 30 CFEFHM C=C1C(=O)C(=O)C([C@H](C)CCC=C(C)C)=C([O-])C1N ZINC000102950309 185801002 /nfs/dbraw/zinc/80/10/02/185801002.db2.gz CJBUHDREYCUEBP-SECBINFHSA-N -1 3 263.337 2.566 1 30 CFEFHM Cc1sc(NN=CCSc2ccc(C)cc2)nc1[O-] ZINC000045258745 175337047 /nfs/dbraw/zinc/33/70/47/175337047.db2.gz VPSPZJZLFVXKIS-QOUOVQQFSA-N -1 3 293.417 2.680 1 30 CFEFHM Cc1sc(NN=CCSc2ccc(C)cc2)nc1[O-] ZINC000045258742 175337194 /nfs/dbraw/zinc/33/71/94/175337194.db2.gz VPSPZJZLFVXKIS-IXIHQHOXSA-N -1 3 293.417 2.680 1 30 CFEFHM CCCCCC#C[C@]1([S-])C=CC=C[C@]1(O)OC(C)=O ZINC000205487835 397616236 /nfs/dbraw/zinc/61/62/36/397616236.db2.gz LCHKJCITMQVZIL-GJZGRUSLSA-N -1 3 280.389 2.616 2 30 CFEFHM O=C(Cc1ccc(OCC2CCCCC2)cc1)N[O-] ZINC000095600110 185015182 /nfs/dbraw/zinc/01/51/82/185015182.db2.gz JXSPCGZKTHLWCC-UHFFFAOYSA-N -1 3 263.337 2.694 1 30 CFEFHM Cc1c([O-])cc2c(c1O)C(=O)/C(=C/c1ccc(O)cc1)CO2 ZINC000048999054 560085049 /nfs/dbraw/zinc/08/50/49/560085049.db2.gz QQNUVAQAOFSXSN-IZZDOVSWSA-N -1 3 298.294 2.771 1 30 biogenic,in-vitro CFEFHM C=C(C)C#Cc1cc(O)c(C#CC(=C)C)c(C=O)c1[O-] ZINC000014715609 290849397 /nfs/dbraw/zinc/84/93/97/290849397.db2.gz HYBMAHHVQYMCBJ-UHFFFAOYSA-N -1 3 266.296 2.766 1 30 biogenic,in-vitro CFEFHM C=CC(C)(C)c1cc2cc(OC)c([O-])cc2oc1=O ZINC000015120941 560097979 /nfs/dbraw/zinc/09/79/79/560097979.db2.gz NEUWPSXOYGGGFO-UHFFFAOYSA-N -1 3 260.289 2.971 1 30 endogenous,in-man CFEFHM O=C(/C=C/c1ccccc1O)c1ccc([O-])c(O)c1 ZINC000095578773 185011454 /nfs/dbraw/zinc/01/14/54/185011454.db2.gz RPPMXVFLYLWWHN-FNORWQNLSA-N -1 3 256.257 2.700 1 30 CFEFHM C=C(C)c1cc2c(o1)C(=O)c1cccc([O-])c1C2=O ZINC000034625251 290849784 /nfs/dbraw/zinc/84/97/84/290849784.db2.gz MOFCZHBPVDESNO-UHFFFAOYSA-N -1 3 254.241 2.794 1 30 biogenic,in-vitro CFEFHM COc1ccc2c(c1)O/C(=C\c1ccc([O-])c(O)c1)C2=O ZINC000072175723 176333973 /nfs/dbraw/zinc/33/39/73/176333973.db2.gz ONNTWHMBMWIVRU-CHHVJCJISA-N -1 3 284.267 2.723 1 30 CFEFHM [O-]c1ccc(F)cc1/C=N/CCc1ccc(O)cc1 ZINC000064491728 526343435 /nfs/dbraw/zinc/34/34/35/526343435.db2.gz FEOPHJJMULHJRT-LICLKQGHSA-N -1 3 259.280 2.899 1 30 CFEFHM O=C(N[O-])C(c1ccc(F)cc1)c1ccc(F)cc1 ZINC000045283761 175353689 /nfs/dbraw/zinc/35/36/89/175353689.db2.gz HHJNWMNXSDYVHL-UHFFFAOYSA-N -1 3 263.243 2.602 1 30 in-vivo CFEFHM C=C[C@H](CCCCC(=O)Nc1ccccc1)CC(=O)N[O-] ZINC000072127893 176321336 /nfs/dbraw/zinc/32/13/36/176321336.db2.gz ZKRIDNTULCULNK-CYBMUJFWSA-N -1 3 290.363 2.883 1 30 CFEFHM CC(C)=C/C=C\C1=CC(=O)c2c(O)ccc([O-])c2C1=O ZINC000013335176 560214502 /nfs/dbraw/zinc/21/45/02/560214502.db2.gz MQGKFAGKLNYJRE-HYXAFXHYSA-N -1 3 270.284 2.926 1 30 biogenic,in-vitro CFEFHM CC(C)=C/C=C\C1=CC(=O)c2c([O-])ccc(O)c2C1=O ZINC000013335176 560214503 /nfs/dbraw/zinc/21/45/03/560214503.db2.gz MQGKFAGKLNYJRE-HYXAFXHYSA-N -1 3 270.284 2.926 1 30 biogenic,in-vitro CFEFHM COc1cc(-c2cc(C)ccn2)nc(/C=N/[O-])c1SC ZINC000096932478 185132309 /nfs/dbraw/zinc/13/23/09/185132309.db2.gz PTTVKICEMNBDDQ-LZYBPNLTSA-N -1 3 289.360 2.991 1 30 CFEFHM Cc1ccc2sn(/N=C/c3ccccc3[O-])c(=O)c2c1 ZINC000039173779 174165046 /nfs/dbraw/zinc/16/50/46/174165046.db2.gz ADSWNZVPAWYURN-CXUHLZMHSA-N -1 3 284.340 2.959 1 30 CFEFHM N#Cc1cc(Cn2cncn2)ccc1-c1ccc([O-])cc1 ZINC000045389561 175374128 /nfs/dbraw/zinc/37/41/28/175374128.db2.gz ZMKCRRLEHLZBPU-UHFFFAOYSA-N -1 3 276.299 2.571 1 30 CFEFHM O=C(CCCCCCc1nc2cc(F)ccc2[nH]1)N[O-] ZINC000096914751 185129202 /nfs/dbraw/zinc/12/92/02/185129202.db2.gz WNNPOWWTSJFMKN-UHFFFAOYSA-N -1 3 279.315 2.700 1 30 CFEFHM Cc1[n-]oc(=O)c1NNc1ccc(Cl)cc1Cl ZINC000073386502 176469661 /nfs/dbraw/zinc/46/96/61/176469661.db2.gz AVCZFBKFYDUHAM-NRXZBGERSA-N -1 3 274.107 2.896 1 30 CFEFHM O=C1Nc2ccc(Cl)cc2/C1=N/N=C/c1ccccc1[O-] ZINC000045394033 175376529 /nfs/dbraw/zinc/37/65/29/175376529.db2.gz FGHFFTFYAPDORX-CAOOACKPSA-N -1 3 299.717 2.821 1 30 CFEFHM