smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCOC(=O)Cc1nn2c([n-]1)c1cc(Br)ccc1nc2=O ZINC000063539179 205294799 /nfs/dbraw/zinc/29/47/99/205294799.db2.gz LSZUFMXSTJOZFE-UHFFFAOYSA-N -1 1 351.160 1.851 1 0 FDAFMM Cc1ccc([N-]S(=O)(=O)c2ccc3c(c2)n(C)c(=O)c(=O)n3C)c(C)c1 ZINC000004885214 204172529 /nfs/dbraw/zinc/17/25/29/204172529.db2.gz ZVLGQTRXMIPUKC-UHFFFAOYSA-N -1 1 373.434 1.655 3 0 FDAFMM CCOC(=O)[C@H]1[C@@H](c2ccc3c(c2)OCO3)c2c(=O)[nH][n-]c2C[C@@]1(C)O ZINC000005543787 204214605 /nfs/dbraw/zinc/21/46/05/204214605.db2.gz NEXJFTCNOGSRRT-JCKWVBRZSA-N -1 1 360.366 1.462 1 0 FDAFMM Cc1c2c(O[C@@H]3CCOC3)cc([O-])cc2oc(=O)c1N1CCN(C)CC1 ZINC000096911653 132226368 /nfs/dbraw/zinc/22/63/68/132226368.db2.gz VYWKQPYUGTUXSU-CQSZACIVSA-N -1 1 360.410 1.727 1 0 FDAFMM Nc1nc2c(ncn2CCC[C@H](c2ccccc2)[P@](=O)([O-])O)c(N)n1 ZINC000001633701 204015267 /nfs/dbraw/zinc/01/52/67/204015267.db2.gz HYOVJIHXUBOORU-LLVKDONJSA-N -1 1 362.330 1.690 1 0 FDAFMM O=c1nc(Nc2ccc(CN3CCOCC3)cc2)c2cccnc2n1[O-] ZINC000169350747 206253180 /nfs/dbraw/zinc/25/31/80/206253180.db2.gz ZOZVLRPEAUKARW-UHFFFAOYSA-N -1 1 353.382 1.605 1 0 FDAFMM CCCCOCCOc1ccc(Cc2c([O-])[nH]c(=S)[nH]c2=O)cc1 ZINC000101282137 209223179 /nfs/dbraw/zinc/22/31/79/209223179.db2.gz NAPPFJRDHLONMQ-UHFFFAOYSA-N -1 1 350.440 1.572 1 0 FDAFMM O=C([O-])[C@@H]1C[C@H]2C[C@@H](Oc3c(F)cccc3-c3nn[n-]n3)CC[C@H]2C[NH2+]1 ZINC000103279937 209250606 /nfs/dbraw/zinc/25/06/06/209250606.db2.gz AADXLPFEXGJFAA-MIJXAVMKSA-N -1 1 361.377 1.616 1 0 FDAFMM Cc1cccc(C=c2[n-]c(=O)c(=Cc3nc[nH]c3C(C)(C)C)[nH]c2=O)c1 ZINC000102972928 209243969 /nfs/dbraw/zinc/24/39/69/209243969.db2.gz VXOHJTHRIJTRTP-VULZFCBJSA-N -1 1 350.422 1.050 1 0 FDAFMM CC(C)[C@H](NC(=O)CN(c1nc(Cl)nc2[nH]cnc21)C1CC1)C(=O)[O-] ZINC000045389585 208333151 /nfs/dbraw/zinc/33/31/51/208333151.db2.gz YUVCTQSHRMBISL-JTQLQIEISA-N -1 1 366.809 1.201 1 0 FDAFMM Nc1ncnc2c1nc(/C=C/C[P@](=O)([O-])O)n2CCc1ccccc1 ZINC000040937001 208276569 /nfs/dbraw/zinc/27/65/69/208276569.db2.gz JNKQJBWMDXSRTH-QPJJXVBHSA-N -1 1 359.326 1.842 1 0 FDAFMM COc1ccc(CCn2c(=S)[n-]c(=O)c3c2NCN(C)C3)cc1OC ZINC000036380774 208158816 /nfs/dbraw/zinc/15/88/16/208158816.db2.gz UCAIRVAHANJBTH-UHFFFAOYSA-N -1 1 362.455 1.981 1 0 FDAFMM Nc1ncnc2c1nc(NCC[P@](=O)([O-])O)n2CCc1ccccc1 ZINC000040938116 208276450 /nfs/dbraw/zinc/27/64/50/208276450.db2.gz JQPDOKOMLNXFEN-UHFFFAOYSA-N -1 1 362.330 1.241 1 0 FDAFMM COc1cccc(O[C@H]2CC[C@H]3C[NH2+][C@H](C(=O)[O-])C[C@H]3C2)c1-c1nn[n-]n1 ZINC000103279909 209251109 /nfs/dbraw/zinc/25/11/09/209251109.db2.gz TVGFWNQRZJDMTI-RNJOBUHISA-N -1 1 373.413 1.486 1 0 FDAFMM CC1(C)NCCCn2c(=O)c([O-])c(C(=O)NCc3ccc(F)cc3)nc21 ZINC000035017726 208116762 /nfs/dbraw/zinc/11/67/62/208116762.db2.gz FLPRWHQUZWATIH-UHFFFAOYSA-N -1 1 360.389 1.246 1 0 FDAFMM C[C@@H]1CCN(C)[C@@H]1c1nc(C(=O)NCc2ccc(F)cc2)c([O-])c(=O)n1C ZINC000014979185 211109933 /nfs/dbraw/zinc/10/99/33/211109933.db2.gz LIZATKIFEFLUNS-ABAIWWIYSA-N -1 1 374.416 1.568 1 0 FDAFMM [NH3+][C@H](Cc1nc2cc(C(F)(F)F)ccc2n1C[P@](=O)([O-])O)C(=O)[O-] ZINC000013862699 211063532 /nfs/dbraw/zinc/06/35/32/211063532.db2.gz WVMUCXKOPOQJBH-SSDOTTSWSA-N -1 1 367.220 1.145 1 0 FDAFMM O=C([O-])[C@H](Cc1cc2ccccc2[nH]1)NC(=O)[C@@H]1Cc2ccccc2CN1 ZINC000066103331 221241861 /nfs/dbraw/zinc/24/18/61/221241861.db2.gz PEGPSDJOQMWZAB-OALUTQOASA-N -1 1 363.417 1.994 1 0 FDAFMM [NH3+][C@@H](Cc1cc(Br)ccc1CC[P@](=O)([O-])O)C(=O)[O-] ZINC000001535750 210360624 /nfs/dbraw/zinc/36/06/24/210360624.db2.gz VAJLDMIOULHVNJ-JTQLQIEISA-N -1 1 352.121 1.124 1 0 FDAFMM C[C@@H]1C[C@@H](C)[C@H]2N(C1)c1c(F)cccc1C[C@@]21C(=O)[N-]C(=O)N(C)C1=O ZINC000036056342 519615871 /nfs/dbraw/zinc/61/58/71/519615871.db2.gz JSTMVLHPSFGDCC-IJGIQRSYSA-N -1 1 359.401 1.927 2 0 FDAFMM [NH3+][C@H](Cc1cc(Br)ccc1CC[P@](=O)([O-])O)C(=O)[O-] ZINC000013901602 211062955 /nfs/dbraw/zinc/06/29/55/211062955.db2.gz VAJLDMIOULHVNJ-SNVBAGLBSA-N -1 1 352.121 1.124 1 0 FDAFMM COC(=O)[C@@H](Cc1ccccc1)n1c([O-])cc(=O)n(C2CCCC2)c1=O ZINC000101678029 222280806 /nfs/dbraw/zinc/28/08/06/222280806.db2.gz FUQYXCZINJLBFV-OAHLLOKOSA-N -1 1 358.394 1.894 1 0 FDAFMM Fc1ccc2c(c1)nc(N1CCN(Cc3nn[n-]n3)CC1)c1cccn12 ZINC000040394685 136119820 /nfs/dbraw/zinc/11/98/20/136119820.db2.gz LQUXBKWFRHQNFV-UHFFFAOYSA-N -1 1 352.377 1.462 1 0 FDAFMM C=Cc1cn([C@H]2O[C@H](C)[C@@H](O)[C@H]2O)c(=O)nc1[N-]C(=O)OCCCCC ZINC000049018366 221017046 /nfs/dbraw/zinc/01/70/46/221017046.db2.gz SSIDJRKKVMGWJX-OPQSFPLASA-N -1 1 367.402 1.264 1 0 FDAFMM CC[C@H]1NC(=O)c2cc(S(=O)(=O)[N-]c3ccccc3)ccc2NC1=O ZINC000096269443 222107107 /nfs/dbraw/zinc/10/71/07/222107107.db2.gz PNWGVTHXKDWGCL-CQSZACIVSA-N -1 1 359.407 1.948 1 0 FDAFMM O=C([O-])CNC(=O)c1c(O)cc(-c2cc(F)cc(Cl)c2)c2ncnn21 ZINC000103265060 222330011 /nfs/dbraw/zinc/33/00/11/222330011.db2.gz NSWIMHDENMPUEN-UHFFFAOYSA-N -1 1 364.720 1.709 1 0 FDAFMM Cc1ccccc1C=c1[n-]c(=O)c(=Cc2nc[nH]c2C(C)(C)C)[nH]c1=O ZINC000102972925 222317161 /nfs/dbraw/zinc/31/71/61/222317161.db2.gz DKLCHQMEEBUUQT-VULZFCBJSA-N -1 1 350.422 1.050 1 0 FDAFMM CN1CCC[C@@H]1c1nc(C(=O)NCc2ccc(F)cc2)c([O-])c(=O)n1C ZINC000014979174 220138933 /nfs/dbraw/zinc/13/89/33/220138933.db2.gz OBOZOOUMEWSYHT-CYBMUJFWSA-N -1 1 360.389 1.322 1 0 FDAFMM COc1cccc(N[C@H]2CC[C@H]3C[NH2+][C@H](C(=O)[O-])C[C@H]3C2)c1-c1nn[n-]n1 ZINC000103279916 222332110 /nfs/dbraw/zinc/33/21/10/222332110.db2.gz ZSVWDIRZUIANPE-OPDFLTKYSA-N -1 1 372.429 1.519 1 0 FDAFMM CCCC[C@H](C[P@](=O)([O-])O)C(=O)N[C@H](C(=O)N(C)C)C(C)(C)C ZINC000013819912 220097293 /nfs/dbraw/zinc/09/72/93/220097293.db2.gz ADEGJZZOXGFIHC-VXGBXAGGSA-N -1 1 350.396 1.590 1 0 FDAFMM C[C@H]1C[C@H](C)[C@H]2N(C1)c1c(F)cccc1C[C@@]21C(=O)[N-]C(=O)N(C)C1=O ZINC000036056341 519615098 /nfs/dbraw/zinc/61/50/98/519615098.db2.gz JSTMVLHPSFGDCC-HESUDMGESA-N -1 1 359.401 1.927 2 0 FDAFMM C[C@@H]1C[C@H](C)CN2c3c(F)cccc3C[C@@]3(C(=O)[N-]C(=O)N(C)C3=O)[C@@H]12 ZINC000036056343 519615280 /nfs/dbraw/zinc/61/52/80/519615280.db2.gz JSTMVLHPSFGDCC-WUQWVGKDSA-N -1 1 359.401 1.927 2 0 FDAFMM Cc1c2c([O-])cc(O)cc2oc(=O)c1N1CCN(C(=O)C(F)(F)F)CC1 ZINC000096914056 132226200 /nfs/dbraw/zinc/22/62/00/132226200.db2.gz KZFMJUICVLZQFO-UHFFFAOYSA-N -1 1 372.299 1.724 1 0 FDAFMM CCN(CC)S(=O)(=O)c1ccc2[n-]cc(C(=O)NC(C)C)c(=O)c2c1 ZINC000004687636 204155784 /nfs/dbraw/zinc/15/57/84/204155784.db2.gz APCZUKQXYXHXJO-UHFFFAOYSA-N -1 1 365.455 1.697 1 0 FDAFMM CCOC(=O)[C@@H]1[C@H](c2ccc3c(c2)OCO3)c2c(=O)[nH][n-]c2C[C@@]1(C)O ZINC000005543784 204214329 /nfs/dbraw/zinc/21/43/29/204214329.db2.gz NEXJFTCNOGSRRT-QIIPPGSGSA-N -1 1 360.366 1.462 1 0 FDAFMM CNc1c2cccnc2n([O-])c(=O)c1C(=O)NCc1ccc(F)cc1F ZINC000169352002 206252857 /nfs/dbraw/zinc/25/28/57/206252857.db2.gz DAGGPXCVTHILQM-UHFFFAOYSA-N -1 1 360.320 1.884 1 0 FDAFMM CN1CCCC[C@H]1c1nc(C(=O)NCc2ccc(F)cc2)c([O-])c(=O)n1C ZINC000014979182 581099977 /nfs/dbraw/zinc/09/99/77/581099977.db2.gz HGPPRMHXEAZMCS-AWEZNQCLSA-N -1 1 374.416 1.712 1 0 FDAFMM Cc1cccc(C)c1C=c1[n-]c(=O)c(=Cc2nc[nH]c2C(C)(C)C)[nH]c1=O ZINC000102973209 209244748 /nfs/dbraw/zinc/24/47/48/209244748.db2.gz IOHSHJAJHJXFJI-CQRYCMKKSA-N -1 1 364.449 1.358 1 0 FDAFMM CC(C)(C)c1[nH]cnc1C=c1[nH]c(=O)c(=Cc2cccc(Cl)c2)[n-]c1=O ZINC000034987533 208116318 /nfs/dbraw/zinc/11/63/18/208116318.db2.gz NMUUUYYPGPQLAZ-SFGFDRCGSA-N -1 1 370.840 1.395 1 0 FDAFMM O=C(Nc1nn[n-]n1)N1CCN(c2nc(-c3ccccc3)ns2)CC1 ZINC000040421739 208253138 /nfs/dbraw/zinc/25/31/38/208253138.db2.gz DBZONAUQFSBVIB-UHFFFAOYSA-N -1 1 357.403 1.072 1 0 FDAFMM Nc1nc2nc(SCC(=O)N3CCCc4ccccc43)[n-]c2c(=O)[nH]1 ZINC000000883721 132379099 /nfs/dbraw/zinc/37/90/99/132379099.db2.gz JGFGYBVHCCIDNF-UHFFFAOYSA-N -1 1 356.411 1.300 3 0 FDAFMM Nc1nc2[n-]c(SCC(=O)N3CCCc4ccccc43)nc2c(=O)[nH]1 ZINC000000883721 132379100 /nfs/dbraw/zinc/37/91/00/132379100.db2.gz JGFGYBVHCCIDNF-UHFFFAOYSA-N -1 1 356.411 1.300 3 0 FDAFMM CC(C)(C)c1[nH]cnc1C=c1[nH]c(=O)c(=Cc2ccccc2Cl)[n-]c1=O ZINC000034987532 208116679 /nfs/dbraw/zinc/11/66/79/208116679.db2.gz ZCAIISHYJYRITH-SFGFDRCGSA-N -1 1 370.840 1.395 1 0 FDAFMM C[C@@H]1C(=O)c2nc(CN3N=C(c4ccccc4)CCC3=O)[nH]c2N(C)C1=O ZINC000100034449 209207942 /nfs/dbraw/zinc/20/79/42/209207942.db2.gz KBJBTBKBFWURFI-LLVKDONJSA-N -1 1 365.393 1.732 1 0 FDAFMM Nc1nc2c(ncn2CCC[C@@H](c2ccccc2)[P@](=O)([O-])O)c(N)n1 ZINC000031851682 208020537 /nfs/dbraw/zinc/02/05/37/208020537.db2.gz HYOVJIHXUBOORU-NSHDSACASA-N -1 1 362.330 1.690 1 0 FDAFMM CN1CCn2c(=O)c([O-])c(C(=O)NCc3ccc(F)cc3)nc2C1(C)C ZINC000035017616 208116592 /nfs/dbraw/zinc/11/65/92/208116592.db2.gz PYJNQFQHQWBWGT-UHFFFAOYSA-N -1 1 360.389 1.199 1 0 FDAFMM Nc1ncnc2c1nc(CCC[P@](=O)([O-])O)n2CCc1ccccc1 ZINC000040943541 208276154 /nfs/dbraw/zinc/27/61/54/208276154.db2.gz LRTMWVRFJFVPPH-UHFFFAOYSA-N -1 1 361.342 1.762 1 0 FDAFMM N[C@@H](Cc1nc(-c2ccc(O)cc2)no1)C(=O)Nc1ccccc1C(=O)[O-] ZINC000071341726 221345139 /nfs/dbraw/zinc/34/51/39/221345139.db2.gz MLWGCXUMMIWGCW-ZDUSSCGKSA-N -1 1 368.349 1.649 1 0 FDAFMM C[C@]1(Cl)C(=O)c2cc([O-])c3c(c2[C@@H](O)[C@@H]1O)C(=O)c1cccc(O)c1-3 ZINC000083924531 210233567 /nfs/dbraw/zinc/23/35/67/210233567.db2.gz WXDSJSLCLHLHSW-NJAFHUGGSA-N -1 1 360.749 1.897 1 0 in-vitro FDAFMM CCc1cc(=O)[n-]c(N2NC(C)=C[C@@H]2NC(=O)c2ccccc2Cl)n1 ZINC000066258275 221242639 /nfs/dbraw/zinc/24/26/39/221242639.db2.gz NWVPRCCGEJGFLF-CQSZACIVSA-N -1 1 359.817 1.970 1 0 FDAFMM CCOC(=O)[C@H]1[C@@H](c2ccc(OC)c(O)c2)c2c(=O)[nH][n-]c2C[C@@]1(C)O ZINC000015081203 220147418 /nfs/dbraw/zinc/14/74/18/220147418.db2.gz WWEOPSIWOFOHFC-JCKWVBRZSA-N -1 1 362.382 1.448 2 0 FDAFMM CN1CCCC[C@@H]1c1nc(C(=O)NCc2ccc(F)cc2)c([O-])c(=O)n1C ZINC000014979179 211111352 /nfs/dbraw/zinc/11/13/52/211111352.db2.gz HGPPRMHXEAZMCS-CQSZACIVSA-N -1 1 374.416 1.712 1 0 FDAFMM CCCc1cc(=O)[n-]c(N2NC(C)=C[C@H]2NC(=O)c2ccccc2F)n1 ZINC000066258278 221242302 /nfs/dbraw/zinc/24/23/02/221242302.db2.gz NBPNHMVYEUOEKL-HNNXBMFYSA-N -1 1 357.389 1.846 1 0 FDAFMM Nc1nc2c(ncn2CCC[C@@H](c2ccccc2)[P@](=O)([O-])O)c(=O)[nH]1 ZINC000001633702 210364058 /nfs/dbraw/zinc/36/40/58/210364058.db2.gz IIXJUZCCVGKHAK-NSHDSACASA-N -1 1 363.314 1.401 1 0 FDAFMM CCc1cc(=O)[n-]c(N2NC(C)=C[C@H]2NC(=O)c2ccccc2Cl)n1 ZINC000066258274 221242338 /nfs/dbraw/zinc/24/23/38/221242338.db2.gz NWVPRCCGEJGFLF-AWEZNQCLSA-N -1 1 359.817 1.970 1 0 FDAFMM Cc1csc2nc([O-])c(C(=O)NCc3ccc4c(c3)OCO4)c(=O)n12 ZINC000010166712 210864973 /nfs/dbraw/zinc/86/49/73/210864973.db2.gz LQGRXFVFZQLPBK-UHFFFAOYSA-N -1 1 359.363 1.429 1 0 FDAFMM Cc1c2c(O[C@H]3CCOC3)cc([O-])cc2oc(=O)c1N1CCN(C)CC1 ZINC000096911654 132226337 /nfs/dbraw/zinc/22/63/37/132226337.db2.gz VYWKQPYUGTUXSU-AWEZNQCLSA-N -1 1 360.410 1.727 1 0 FDAFMM CC1(C)NC(=O)c2cc(S(=O)(=O)[N-]c3ccccc3)ccc2NC1=O ZINC000096269445 222107097 /nfs/dbraw/zinc/10/70/97/222107097.db2.gz ODEFKEFQYMDKAN-UHFFFAOYSA-N -1 1 359.407 1.948 1 0 FDAFMM CC(C)(C)c1[nH]cnc1C=c1[nH]c(=O)c(=Cc2cc(F)ccc2F)[n-]c1=O ZINC000102973219 222316141 /nfs/dbraw/zinc/31/61/41/222316141.db2.gz YRMXYQDFDXFFPU-UOUVAZQYSA-N -1 1 372.375 1.020 1 0 FDAFMM N[C@H](Cc1ccccc1)C(=O)CC(=O)N[C@@H](Cc1ccccc1)C(=O)[O-] ZINC000096282494 222110804 /nfs/dbraw/zinc/11/08/04/222110804.db2.gz CKEZVFUZSSYTSZ-SJORKVTESA-N -1 1 354.406 1.328 1 0 FDAFMM [NH3+][C@@H](Cc1nc2cc(Cl)c(Cl)cc2n1C[P@](=O)([O-])O)C(=O)[O-] ZINC000013862689 220098119 /nfs/dbraw/zinc/09/81/19/220098119.db2.gz PYAFCWDVRQHNFL-ZETCQYMHSA-N -1 1 368.113 1.433 1 0 FDAFMM CN1C(=O)Nc2ccc(OC(=O)c3ccccc3)cc2[C@]12NC(=O)[N-]C2=O ZINC000013455929 220067934 /nfs/dbraw/zinc/06/79/34/220067934.db2.gz RWEUZGIZWUOOCM-SFHVURJKSA-N -1 1 366.333 1.375 1 0 FDAFMM CCOC(=O)[C@H]1[C@H](c2ccc(OC)c(O)c2)c2c(=O)[nH][n-]c2C[C@@]1(C)O ZINC000015081207 220147612 /nfs/dbraw/zinc/14/76/12/220147612.db2.gz WWEOPSIWOFOHFC-DDUZABMNSA-N -1 1 362.382 1.448 2 0 FDAFMM CN1CCC[C@H]1c1nc(C(=O)NCc2ccc(F)cc2)c([O-])c(=O)n1C ZINC000014979176 220138857 /nfs/dbraw/zinc/13/88/57/220138857.db2.gz OBOZOOUMEWSYHT-ZDUSSCGKSA-N -1 1 360.389 1.322 1 0 FDAFMM