smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC1(C)Oc2cc3oc(CO)cc([O-])c-3c(=O)c2C[C@H]1O ZINC000015263874 560229900 /nfs/dbraw/zinc/22/99/00/560229900.db2.gz HVGQWHMSVYODLJ-GFCCVEGCSA-N -1 1 292.287 1.065 1 0 biogenic,in-vitro CDAFMM CC1(C)Oc2cc3oc(CO)cc(=O)c3c([O-])c2C[C@H]1O ZINC000015263874 560229901 /nfs/dbraw/zinc/22/99/01/560229901.db2.gz HVGQWHMSVYODLJ-GFCCVEGCSA-N -1 1 292.287 1.065 1 0 biogenic,in-vitro CDAFMM O=C(c1ccc([O-])cc1)c1nc2ccccc2c(=O)[nH]1 ZINC000072108826 176317183 /nfs/dbraw/zinc/31/71/83/176317183.db2.gz RGJAZQRSYANVPX-UHFFFAOYSA-N -1 1 266.256 1.860 1 0 in-vitro CDAFMM Nc1nc2c(s1)Cc1cccc(OC[P@](=O)([O-])O)c1-2 ZINC000045259341 175337124 /nfs/dbraw/zinc/33/71/24/175337124.db2.gz UVWYMQWTZQHZHH-UHFFFAOYSA-N -1 1 298.260 1.811 1 0 in-vitro CDAFMM CCCC(=O)C1=C([O-])C(C)(C)C(=O)C(C)(C)C1=O ZINC000014764776 574413667 /nfs/dbraw/zinc/41/36/67/574413667.db2.gz OGXHJIPDGPTYKY-UHFFFAOYSA-N -1 1 252.310 1.745 1 0 endogenous,in-man CDAFMM O=c1cc(Cc2ccc(F)cc2)c2c(=O)[nH]c(=O)[n-]c2o1 ZINC000084728572 178921603 /nfs/dbraw/zinc/92/16/03/178921603.db2.gz JFXXMWZQPCVBSK-UHFFFAOYSA-N -1 1 288.234 1.312 1 0 CDAFMM C[C@]1([C@H]2CCC(=O)O2)CC(=O)c2c(O)cc([O-])cc2O1 ZINC000071329464 176123842 /nfs/dbraw/zinc/12/38/42/176123842.db2.gz KYUNATJAFQPBJE-BXUZGUMPSA-N -1 1 278.260 1.527 1 0 in-vitro CDAFMM Nc1nc2c(s1)Cc1ccc(OC[P@](=O)([O-])O)cc1-2 ZINC000045299832 175354906 /nfs/dbraw/zinc/35/49/06/175354906.db2.gz BGZPABIXYOYEPI-UHFFFAOYSA-N -1 1 298.260 1.641 1 0 CDAFMM O=C1[N-]C(=O)[C@H](Cc2coc3ccc(F)cc3c2=O)S1 ZINC000169327876 188658548 /nfs/dbraw/zinc/65/85/48/188658548.db2.gz UYCOVMKDVVPSHH-JTQLQIEISA-N -1 1 293.275 1.826 1 0 CDAFMM COC(=O)c1n[n-]c2c1C(=O)N(C1CCCCC1)C2=O ZINC000005126289 170068209 /nfs/dbraw/zinc/06/82/09/170068209.db2.gz XSTGQIVWCCCBEC-UHFFFAOYSA-N -1 1 277.280 1.125 3 0 CDAFMM Nc1nc2nc(SCc3ccccc3F)[n-]c2c(=O)[nH]1 ZINC000004650662 560198828 /nfs/dbraw/zinc/19/88/28/560198828.db2.gz DBXBVKPIQPXRBY-UHFFFAOYSA-N -1 1 291.311 1.660 1 0 in-vitro CDAFMM Nc1nc2[n-]c(SCc3ccccc3F)nc2c(=O)[nH]1 ZINC000004650662 560198830 /nfs/dbraw/zinc/19/88/30/560198830.db2.gz DBXBVKPIQPXRBY-UHFFFAOYSA-N -1 1 291.311 1.660 1 0 in-vitro CDAFMM COC(=O)c1[n-]cnc1C(=O)Nc1ccc(F)cc1 ZINC000096910869 185128845 /nfs/dbraw/zinc/12/88/45/185128845.db2.gz WSJXLHMUJMDUNB-UHFFFAOYSA-N -1 1 263.228 1.588 1 0 CDAFMM COc1ccc(-n2cc(-c3nn[n-]n3)c(C)n2)cc1 ZINC000096938525 185133342 /nfs/dbraw/zinc/13/33/42/185133342.db2.gz SUDVOZXTZREWKW-UHFFFAOYSA-N -1 1 256.269 1.369 1 0 CDAFMM Fc1ccccc1[C@@H]1Cc2[nH]nc(-c3nnn[n-]3)c2C1 ZINC000040379139 174250032 /nfs/dbraw/zinc/25/00/32/174250032.db2.gz GQGQIMIOFUHYBL-ZETCQYMHSA-N -1 1 270.271 1.611 1 0 CDAFMM Fc1ccccc1[C@@H]1Cc2[nH]nc(-c3nn[n-]n3)c2C1 ZINC000040379139 174250034 /nfs/dbraw/zinc/25/00/34/174250034.db2.gz GQGQIMIOFUHYBL-ZETCQYMHSA-N -1 1 270.271 1.611 1 0 CDAFMM CC(C)(O)C(=O)Cc1cc2ccc(=O)oc2cc1[O-] ZINC000014650318 560223882 /nfs/dbraw/zinc/22/38/82/560223882.db2.gz HCVVJUMQCNQCCT-UHFFFAOYSA-N -1 1 262.261 1.381 1 0 biogenic,in-vitro CDAFMM Cc1cccc([C@@H]2Cc3[nH]nc(-c4nnn[n-]4)c3C2)c1 ZINC000040411874 174254485 /nfs/dbraw/zinc/25/44/85/174254485.db2.gz BQHSKJXFUXRHJH-JTQLQIEISA-N -1 1 266.308 1.781 1 0 CDAFMM Cc1cccc([C@@H]2Cc3[nH]nc(-c4nn[n-]n4)c3C2)c1 ZINC000040411874 174254487 /nfs/dbraw/zinc/25/44/87/174254487.db2.gz BQHSKJXFUXRHJH-JTQLQIEISA-N -1 1 266.308 1.781 1 0 CDAFMM CCOC(=O)c1n[n-]c2c1C(=O)N(Cc1ccccc1)C2=O ZINC000005126288 170068286 /nfs/dbraw/zinc/06/82/86/170068286.db2.gz APZKGENIDXMVMW-UHFFFAOYSA-N -1 1 299.286 1.383 3 0 CDAFMM O=C(C[C@@]1(O)C(=O)Nc2ccccc21)c1ccc([O-])cc1 ZINC000005811403 170141970 /nfs/dbraw/zinc/14/19/70/170141970.db2.gz XAUQAUQQAPIQPR-INIZCTEOSA-N -1 1 283.283 1.805 1 0 CDAFMM CCCNC(=O)[N-]S(=O)(=O)c1ccc(Cl)c(O)c1 ZINC000095617666 571796027 /nfs/dbraw/zinc/79/60/27/571796027.db2.gz RXFPYNAVFFDUJE-UHFFFAOYSA-N -1 1 292.744 1.444 1 0 endogenous,world CDAFMM O=C1c2ccc([O-])cc2OC[C@]1(O)Cc1ccc(O)cc1 ZINC000013327489 560214361 /nfs/dbraw/zinc/21/43/61/560214361.db2.gz PLLFWTNDXCAINR-MRXNPFEDSA-N -1 1 286.283 1.647 1 0 in-vitro CDAFMM Nc1nc2nc(SCc3ccc(F)cc3)[n-]c2c(=O)[nH]1 ZINC000004778918 560200004 /nfs/dbraw/zinc/20/00/04/560200004.db2.gz IPIQHVUANDTQPN-UHFFFAOYSA-N -1 1 291.311 1.660 1 0 in-vitro CDAFMM Nc1nc2[n-]c(SCc3ccc(F)cc3)nc2c(=O)[nH]1 ZINC000004778918 560200006 /nfs/dbraw/zinc/20/00/06/560200006.db2.gz IPIQHVUANDTQPN-UHFFFAOYSA-N -1 1 291.311 1.660 1 0 in-vitro CDAFMM COc1cccc(NC(=O)CCCC[P@](=O)([O-])O)c1 ZINC000096907987 185128681 /nfs/dbraw/zinc/12/86/81/185128681.db2.gz BXBMZZKQXOBZCC-UHFFFAOYSA-N -1 1 287.252 1.982 1 0 CDAFMM O=C(C=C([O-])c1c[nH]c2ccc(Cl)cc21)c1nn[nH]n1 ZINC000095615507 185016273 /nfs/dbraw/zinc/01/62/73/185016273.db2.gz JMBXYLPAKNXICJ-UHFFFAOYSA-N -1 1 289.682 1.790 1 0 CDAFMM CC1=CCc2c(=O)c3c([O-])cc(CO)oc-3cc2OC1 ZINC000085956107 179203592 /nfs/dbraw/zinc/20/35/92/179203592.db2.gz LMFRELDATPGFFD-UHFFFAOYSA-N -1 1 274.272 1.872 1 0 CDAFMM CC1=CCc2c([O-])c3c(=O)cc(CO)oc3cc2OC1 ZINC000085956107 179203594 /nfs/dbraw/zinc/20/35/94/179203594.db2.gz LMFRELDATPGFFD-UHFFFAOYSA-N -1 1 274.272 1.872 1 0 CDAFMM O=C1[N-]C(=O)[C@@H](Cc2ccc3c(c2)OC(F)(F)O3)S1 ZINC000072179689 176334697 /nfs/dbraw/zinc/33/46/97/176334697.db2.gz WUVOPWZSHALYFZ-MRVPVSSYSA-N -1 1 287.243 1.902 1 0 CDAFMM O=c1nc2c(-c3ccc(C(F)(F)F)cc3)c[nH]n2c(=O)[n-]1 ZINC000096928227 185131987 /nfs/dbraw/zinc/13/19/87/185131987.db2.gz DDJDRANPXHGWTQ-UHFFFAOYSA-N -1 1 296.208 1.809 1 0 CDAFMM O=CN(O)CC[C@@H](c1ccccc1)[P@](=O)([O-])O ZINC000095585594 185011793 /nfs/dbraw/zinc/01/17/93/185011793.db2.gz NYCKMYLLNFXHLJ-JTQLQIEISA-N -1 1 259.198 1.143 1 0 CDAFMM O=C(c1ccc([O-])cc1O)[C@H](O)Cc1ccc(O)cc1 ZINC000101034789 560052816 /nfs/dbraw/zinc/05/28/16/560052816.db2.gz SLKHLLNCFGPWAZ-CQSZACIVSA-N -1 1 274.272 1.590 1 0 biogenic,in-vitro CDAFMM O=C1[N-]C(=O)[C@H](Cc2ccc3c(c2)OC(F)(F)O3)S1 ZINC000072179690 176334431 /nfs/dbraw/zinc/33/44/31/176334431.db2.gz WUVOPWZSHALYFZ-QMMMGPOBSA-N -1 1 287.243 1.902 1 0 CDAFMM CCCc1c(OCc2nn[n-]n2)ccc(C(C)=O)c1O ZINC000005844361 170146597 /nfs/dbraw/zinc/14/65/97/170146597.db2.gz GOWOVUCMDUGQBB-UHFFFAOYSA-N -1 1 276.296 1.639 1 0 CDAFMM CN(C)C(=O)NC[C@@H]1CC(c2ccc([O-])c(F)c2)=NO1 ZINC000043067736 174961761 /nfs/dbraw/zinc/96/17/61/174961761.db2.gz WPNUUYUTLBBVIL-VIFPVBQESA-N -1 1 281.287 1.296 1 0 CDAFMM CO[C@@H]1[C@@H](O)c2oc3c(cccc3[O-])c2C(=O)[C@H]1OC ZINC000095559310 185009751 /nfs/dbraw/zinc/00/97/51/185009751.db2.gz SMLKYYVQXIKCAM-ZLKJLUDKSA-N -1 1 278.260 1.398 1 0 CDAFMM O=C(C[P@@](=O)([O-])O)Nc1cccc(Br)c1 ZINC000096907988 185127297 /nfs/dbraw/zinc/12/72/97/185127297.db2.gz JLPBRGDTBZFWLU-UHFFFAOYSA-N -1 1 294.041 1.565 1 0 CDAFMM O=c1cc(CS(=O)(=O)c2ccc(Cl)cc2)[n-][nH]1 ZINC000095555778 185008241 /nfs/dbraw/zinc/00/82/41/185008241.db2.gz YTPVCZIIXMZKHA-UHFFFAOYSA-N -1 1 272.713 1.743 1 0 CDAFMM Cc1ccccc1[C@@H]1Cc2[nH]nc(-c3nnn[n-]3)c2C1 ZINC000040413958 174254885 /nfs/dbraw/zinc/25/48/85/174254885.db2.gz PLBZZLGEUHTPQL-VIFPVBQESA-N -1 1 266.308 1.781 1 0 CDAFMM Cc1ccccc1[C@@H]1Cc2[nH]nc(-c3nn[n-]n3)c2C1 ZINC000040413958 174254887 /nfs/dbraw/zinc/25/48/87/174254887.db2.gz PLBZZLGEUHTPQL-VIFPVBQESA-N -1 1 266.308 1.781 1 0 CDAFMM Nc1nc2c(s1)Cc1cc(OC[P@](=O)([O-])O)ccc1-2 ZINC000045253361 175336901 /nfs/dbraw/zinc/33/69/01/175336901.db2.gz XXHVVTVRRRETTD-UHFFFAOYSA-N -1 1 298.260 1.811 1 0 CDAFMM O=CN(O)CC[C@H](c1ccccc1)[P@](=O)([O-])O ZINC000095585593 185013148 /nfs/dbraw/zinc/01/31/48/185013148.db2.gz NYCKMYLLNFXHLJ-SNVBAGLBSA-N -1 1 259.198 1.143 1 0 CDAFMM Cc1cccc([C@H]2Cc3[nH]nc(-c4nnn[n-]4)c3C2)c1 ZINC000040411871 174254435 /nfs/dbraw/zinc/25/44/35/174254435.db2.gz BQHSKJXFUXRHJH-SNVBAGLBSA-N -1 1 266.308 1.781 1 0 CDAFMM Cc1cccc([C@H]2Cc3[nH]nc(-c4nn[n-]n4)c3C2)c1 ZINC000040411871 174254437 /nfs/dbraw/zinc/25/44/37/174254437.db2.gz BQHSKJXFUXRHJH-SNVBAGLBSA-N -1 1 266.308 1.781 1 0 CDAFMM O=C([O-])c1nn2c(nc(-c3ccccc3)cc2=O)[nH]1 ZINC000019117046 304283724 /nfs/dbraw/zinc/28/37/24/304283724.db2.gz PYGVBFHKOZOYHE-UHFFFAOYSA-N -1 1 256.221 1.195 1 0 CDAFMM CS(=O)(=O)c1csc(NC(=O)c2ccccc2[O-])n1 ZINC000072112487 176317571 /nfs/dbraw/zinc/31/75/71/176317571.db2.gz WIWPTQGWEWQFLT-UHFFFAOYSA-N -1 1 298.345 1.505 1 0 CDAFMM O=[P@]([O-])(O)Cc1cccc(Br)n1 ZINC000072110081 176317764 /nfs/dbraw/zinc/31/77/64/176317764.db2.gz CENQCVPMDMXGMK-UHFFFAOYSA-N -1 1 252.004 1.522 1 0 CDAFMM CC(=O)CCc1cc([O-])cc2c1C(=O)C[C@H](CO)O2 ZINC000095485952 560062041 /nfs/dbraw/zinc/06/20/41/560062041.db2.gz KLSUOJAWPZXMNA-LLVKDONJSA-N -1 1 264.277 1.240 1 0 biogenic,in-vitro CDAFMM O=C(Nc1nn[n-]n1)c1cccc(Oc2ccccc2)n1 ZINC000096900306 185127072 /nfs/dbraw/zinc/12/70/72/185127072.db2.gz DRCORHOVHFJEPP-UHFFFAOYSA-N -1 1 282.263 1.639 1 0 CDAFMM Fc1cccc([C@H]2Cc3[nH]nc(-c4nnn[n-]4)c3C2)c1F ZINC000040410775 174254562 /nfs/dbraw/zinc/25/45/62/174254562.db2.gz OLVXNFIMZQIZMH-ZCFIWIBFSA-N -1 1 288.261 1.750 1 0 CDAFMM Fc1cccc([C@H]2Cc3[nH]nc(-c4nn[n-]n4)c3C2)c1F ZINC000040410775 174254563 /nfs/dbraw/zinc/25/45/63/174254563.db2.gz OLVXNFIMZQIZMH-ZCFIWIBFSA-N -1 1 288.261 1.750 1 0 CDAFMM Cc1nc(N2CCCC2)ncc1-c1cc(=O)n2nc[n-]c2n1 ZINC000095115676 348748841 /nfs/dbraw/zinc/74/88/41/348748841.db2.gz PYEIDZATIWRTIU-UHFFFAOYSA-N -1 1 297.322 1.196 1 0 CDAFMM O=c1c2cccc([O-])c2nc2n1-c1ccccc1C(=O)NC2 ZINC000096906156 185127556 /nfs/dbraw/zinc/12/75/56/185127556.db2.gz KYEPZJDETIRBHT-UHFFFAOYSA-N -1 1 293.282 1.335 1 0 CDAFMM Cc1ccccc1[C@H]1Cc2[nH]nc(-c3nnn[n-]3)c2C1 ZINC000040413955 174255182 /nfs/dbraw/zinc/25/51/82/174255182.db2.gz PLBZZLGEUHTPQL-SECBINFHSA-N -1 1 266.308 1.781 1 0 CDAFMM Cc1ccccc1[C@H]1Cc2[nH]nc(-c3nn[n-]n3)c2C1 ZINC000040413955 174255183 /nfs/dbraw/zinc/25/51/83/174255183.db2.gz PLBZZLGEUHTPQL-SECBINFHSA-N -1 1 266.308 1.781 1 0 CDAFMM Cc1cc(NC(=O)c2nn[n-]n2)c(O)c(C(=O)C(C)C)c1 ZINC000095605950 185015146 /nfs/dbraw/zinc/01/51/46/185015146.db2.gz VVQFHGALQRFUTJ-UHFFFAOYSA-N -1 1 289.295 1.305 1 0 CDAFMM CCCCCCNC(=O)n1cc(Cl)c(=O)[n-]c1=O ZINC000095588127 185012544 /nfs/dbraw/zinc/01/25/44/185012544.db2.gz MVWIGWIKOQYGRO-UHFFFAOYSA-N -1 1 273.720 1.328 1 0 CDAFMM O=C([O-])CSc1c([O-])[nH]c2ccccc2c1=O ZINC000006494036 170206712 /nfs/dbraw/zinc/20/67/12/170206712.db2.gz QFXOENBFOOHHKT-UHFFFAOYSA-N -1 1 251.263 1.823 3 0 CDAFMM COc1cc(Cc2n[n-]c(=S)n2N)cc(OC)c1OC ZINC000045289142 175354112 /nfs/dbraw/zinc/35/41/12/175354112.db2.gz VTLIMEWWILDQSY-UHFFFAOYSA-N -1 1 296.352 1.271 1 0 CDAFMM CC[C@H](C)C(=O)C1=C([O-])C(C)(C)C(=O)C(C)(C)C1=O ZINC000034085486 571749742 /nfs/dbraw/zinc/74/97/42/571749742.db2.gz ZDZMTTISWJCOAE-QMMMGPOBSA-N -1 1 266.337 1.991 1 0 endogenous,in-man CDAFMM CCOC(=O)c1oc2c(c1C)c(O)cc([O-])c2C(N)=O ZINC000096933638 185132835 /nfs/dbraw/zinc/13/28/35/185132835.db2.gz ZTEUXLIVKFQUPO-UHFFFAOYSA-N -1 1 279.248 1.428 1 0 CDAFMM O=C1[N-]C(=O)[C@H](C[C@H]2COc3ccc(F)cc3C2=O)S1 ZINC000169325627 188658646 /nfs/dbraw/zinc/65/86/46/188658646.db2.gz ZMUMPPJBSIDGHN-WKEGUHRASA-N -1 1 295.291 1.759 1 0 CDAFMM CC(C)(O)[C@H]1Cc2c(cc3oc(=O)ccc3c2[O-])O1 ZINC000013384422 290822262 /nfs/dbraw/zinc/82/22/62/290822262.db2.gz WCBFKVBQHXJRCX-LLVKDONJSA-N -1 1 262.261 1.573 1 0 endogenous,in-man CDAFMM Cc1cc(=O)[n-]c(Nc2ccc3oc(=O)ccc3c2)n1 ZINC000072116298 176318835 /nfs/dbraw/zinc/31/88/35/176318835.db2.gz HPRSITVAKCROJG-UHFFFAOYSA-N -1 1 269.260 1.928 1 0 CDAFMM COc1c([O-])c(C=O)c2oc(=O)ccc2c1OC ZINC000014816117 290827580 /nfs/dbraw/zinc/82/75/80/290827580.db2.gz IVKYXTYKRIADDE-UHFFFAOYSA-N -1 1 250.206 1.328 1 0 biogenic,in-vitro CDAFMM COC(=O)c1cnc(NC(=O)c2ccccc2[O-])s1 ZINC000072109341 176317144 /nfs/dbraw/zinc/31/71/44/176317144.db2.gz NVEDQXMZXVLNHR-UHFFFAOYSA-N -1 1 278.289 1.888 1 0 CDAFMM O=[P@]([O-])(O)Cc1cc(Br)ccn1 ZINC000072107162 176316610 /nfs/dbraw/zinc/31/66/10/176316610.db2.gz CXQPSDJHCUEQEE-UHFFFAOYSA-N -1 1 252.004 1.522 1 0 CDAFMM CC[C@@H](C)C(=O)C1=C([O-])C(C)(C)C(=O)C(C)(C)C1=O ZINC000095622610 571799242 /nfs/dbraw/zinc/79/92/42/571799242.db2.gz ZDZMTTISWJCOAE-MRVPVSSYSA-N -1 1 266.337 1.991 1 0 endogenous,in-man CDAFMM Fc1ccc(F)c([C@@H]2Cc3[nH]nc(-c4nnn[n-]4)c3C2)c1 ZINC000040412646 174254951 /nfs/dbraw/zinc/25/49/51/174254951.db2.gz IKHUGHDNRVPGIH-LURJTMIESA-N -1 1 288.261 1.750 1 0 CDAFMM Fc1ccc(F)c([C@@H]2Cc3[nH]nc(-c4nn[n-]n4)c3C2)c1 ZINC000040412646 174254952 /nfs/dbraw/zinc/25/49/52/174254952.db2.gz IKHUGHDNRVPGIH-LURJTMIESA-N -1 1 288.261 1.750 1 0 CDAFMM CC(=O)c1sc(NC(=O)CC[P@](=O)([O-])O)nc1C ZINC000096908002 185128464 /nfs/dbraw/zinc/12/84/64/185128464.db2.gz ZDEGTDDDYOBKCR-UHFFFAOYSA-N -1 1 292.253 1.160 1 0 CDAFMM O=c1[nH]c2cc(Cl)c(Cl)cc2cc1[P@](=O)([O-])O ZINC000001541797 581101802 /nfs/dbraw/zinc/10/18/02/581101802.db2.gz JLXUWOTVRXVLIL-UHFFFAOYSA-N -1 1 294.030 1.638 1 0 CDAFMM O=c1[nH]c2cc(Cl)c(Cl)cc2cc1[P@@](=O)([O-])O ZINC000001541797 581101803 /nfs/dbraw/zinc/10/18/03/581101803.db2.gz JLXUWOTVRXVLIL-UHFFFAOYSA-N -1 1 294.030 1.638 1 0 CDAFMM CC(NC(=O)[C@H](N)Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000100388436 574418308 /nfs/dbraw/zinc/41/83/08/574418308.db2.gz JOAZMOURQISTFL-LLVKDONJSA-N -1 1 275.308 1.459 1 0 endogenous,in-vitro CDAFMM Fc1ccccc1[C@H]1Cc2[nH]nc(-c3nnn[n-]3)c2C1 ZINC000040379138 174250009 /nfs/dbraw/zinc/25/00/09/174250009.db2.gz GQGQIMIOFUHYBL-SSDOTTSWSA-N -1 1 270.271 1.611 1 0 CDAFMM Fc1ccccc1[C@H]1Cc2[nH]nc(-c3nn[n-]n3)c2C1 ZINC000040379138 174250011 /nfs/dbraw/zinc/25/00/11/174250011.db2.gz GQGQIMIOFUHYBL-SSDOTTSWSA-N -1 1 270.271 1.611 1 0 CDAFMM Fc1ccc(F)c([C@H]2Cc3[nH]nc(-c4nnn[n-]4)c3C2)c1 ZINC000040412644 174255013 /nfs/dbraw/zinc/25/50/13/174255013.db2.gz IKHUGHDNRVPGIH-ZCFIWIBFSA-N -1 1 288.261 1.750 1 0 CDAFMM Fc1ccc(F)c([C@H]2Cc3[nH]nc(-c4nn[n-]n4)c3C2)c1 ZINC000040412644 174255014 /nfs/dbraw/zinc/25/50/14/174255014.db2.gz IKHUGHDNRVPGIH-ZCFIWIBFSA-N -1 1 288.261 1.750 1 0 CDAFMM [O-]c1cc(O)c(-c2n[nH]cc2N2CCOCC2)cc1Cl ZINC000040556682 174330753 /nfs/dbraw/zinc/33/07/53/174330753.db2.gz WCUBWASTXKHGGR-UHFFFAOYSA-N -1 1 295.726 1.978 1 0 CDAFMM O=c1cc(CCCC2(F)CC2)c2c(=O)[nH]c(=O)[n-]c2o1 ZINC000084707805 178917749 /nfs/dbraw/zinc/91/77/49/178917749.db2.gz WMOICEZDPAFOHB-UHFFFAOYSA-N -1 1 280.255 1.407 1 0 CDAFMM CC(C)CCc1cc(=O)oc2[n-]c(=O)[nH]c(=O)c12 ZINC000034603946 171845288 /nfs/dbraw/zinc/84/52/88/171845288.db2.gz XDLZEYWTUFKVLJ-UHFFFAOYSA-N -1 1 250.254 1.171 1 0 CDAFMM CCOC(=O)CCc1ccc2[nH]c3nc(=O)[n-]c-3cc2c1 ZINC000013725769 170582426 /nfs/dbraw/zinc/58/24/26/170582426.db2.gz XHIKILTYIWDYKY-UHFFFAOYSA-N -1 1 285.303 1.900 1 0 CDAFMM O=c1nc2c(-c3ccc(Cl)cc3)c[nH]n2c(=O)[n-]1 ZINC000096928225 185132168 /nfs/dbraw/zinc/13/21/68/185132168.db2.gz AEDRZSGCECAVFJ-UHFFFAOYSA-N -1 1 262.656 1.444 1 0 CDAFMM Cc1ccc(NC=O)c(-c2c(N)[nH]c(=S)[n-]c2=O)c1 ZINC000005503998 170105551 /nfs/dbraw/zinc/10/55/51/170105551.db2.gz SUXVPTOYHLCUQF-UHFFFAOYSA-N -1 1 276.321 1.558 1 0 CDAFMM CC(NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000100388439 574418298 /nfs/dbraw/zinc/41/82/98/574418298.db2.gz JOAZMOURQISTFL-NSHDSACASA-N -1 1 275.308 1.459 1 0 endogenous,in-vitro CDAFMM Cc1ccc(-c2[nH]c3c(c2[O-])n(C)c(=O)n(C)c3=O)cc1 ZINC000039212810 174166171 /nfs/dbraw/zinc/16/61/71/174166171.db2.gz OEJGMOSOPQXTQZ-UHFFFAOYSA-N -1 1 285.303 1.246 1 0 CDAFMM C[C@@H](NC(=O)c1nc(Cl)c2ccccc2c1O)C(=O)[O-] ZINC000040412260 174254702 /nfs/dbraw/zinc/25/47/02/174254702.db2.gz QJWFWOUODUTVCE-ZCFIWIBFSA-N -1 1 294.694 1.797 1 0 CDAFMM Fc1cccc([C@@H]2Cc3[nH]nc(-c4nnn[n-]4)c3C2)c1F ZINC000040410777 174254711 /nfs/dbraw/zinc/25/47/11/174254711.db2.gz OLVXNFIMZQIZMH-LURJTMIESA-N -1 1 288.261 1.750 1 0 CDAFMM Fc1cccc([C@@H]2Cc3[nH]nc(-c4nn[n-]n4)c3C2)c1F ZINC000040410777 174254713 /nfs/dbraw/zinc/25/47/13/174254713.db2.gz OLVXNFIMZQIZMH-LURJTMIESA-N -1 1 288.261 1.750 1 0 CDAFMM