smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cc(C(F)(F)F)n(C[C@H](C)CNC(=O)c2cn(C)c(=O)[n-]c2=O)n1 ZINC000299761826 203755856 /nfs/dbraw/zinc/75/58/56/203755856.db2.gz ZGUBZUQOSPPFDQ-MRVPVSSYSA-N -1 3 373.335 1.076 50 0 FDAAHM O=c1cc(CO)oc(CN(Cc2cccnc2)Cc2cccnc2)c1[O-] ZINC000001390668 204003045 /nfs/dbraw/zinc/00/30/45/204003045.db2.gz DWCZYHWIHMZXIP-UHFFFAOYSA-N -1 3 353.378 1.830 50 0 FDAAHM CC(=O)[N-]C1=NN(C(C)=O)[C@]2(S1)c1cc(Cl)ccc1N(C)C2=O ZINC000002203605 204028380 /nfs/dbraw/zinc/02/83/80/204028380.db2.gz INRDLLHMRKAMKM-AWEZNQCLSA-N -1 3 352.803 1.472 50 0 FDAAHM O=C(CC[N-]S(=O)(=O)c1ccc(Br)s1)N1CCCC1 ZINC000002602311 204045349 /nfs/dbraw/zinc/04/53/49/204045349.db2.gz SYAUEZUZZNCOAU-UHFFFAOYSA-N -1 3 367.290 1.801 50 0 FDAAHM CCN1C(=O)N/C(=C/c2ccc([O-])c(I)c2)C1=O ZINC000004658951 204152974 /nfs/dbraw/zinc/15/29/74/204152974.db2.gz OWZLTNFGJHOJQP-RMKNXTFCSA-N -1 3 358.135 1.909 50 0 FDAAHM Cc1ccc2c(c1)[C@@](O)(CC(=O)c1ccc([N-]S(C)(=O)=O)cc1)C(=O)N2 ZINC000006502372 204251071 /nfs/dbraw/zinc/25/10/71/204251071.db2.gz YQSPFNYWEAEIPU-SFHVURJKSA-N -1 3 374.418 1.779 50 0 FDAAHM COc1cc(CSc2nc3c(cnn3CCO)c(=O)[n-]2)cc(OC)c1 ZINC000007418412 204297184 /nfs/dbraw/zinc/29/71/84/204297184.db2.gz HWSUSVZVLMLPDD-UHFFFAOYSA-N -1 3 362.411 1.421 50 0 FDAAHM COc1cc(C(=O)[N-]N2C(=O)OC(C)(C)[C@@]2(C)O)cc(OC)c1OC ZINC000006668678 204259881 /nfs/dbraw/zinc/25/98/81/204259881.db2.gz CMLAXVVCMNPYAD-MRXNPFEDSA-N -1 3 354.359 1.297 50 0 FDAAHM CS(=O)(=O)Cc1ccc(C(=O)Nc2cccc(-c3nnn[n-]3)c2)cc1 ZINC000009453813 204368866 /nfs/dbraw/zinc/36/88/66/204368866.db2.gz CGBBUBAEVOIHGN-UHFFFAOYSA-N -1 3 357.395 1.664 50 0 FDAAHM CS(=O)(=O)Cc1ccc(C(=O)Nc2cccc(-c3nn[n-]n3)c2)cc1 ZINC000009453813 204368869 /nfs/dbraw/zinc/36/88/69/204368869.db2.gz CGBBUBAEVOIHGN-UHFFFAOYSA-N -1 3 357.395 1.664 50 0 FDAAHM O=C(CNC(=O)c1c[n-]c2ccccc2c1=O)N1CCc2sccc2C1 ZINC000045878872 205126679 /nfs/dbraw/zinc/12/66/79/205126679.db2.gz OAMVICKSIHQLCN-UHFFFAOYSA-N -1 3 367.430 1.904 50 0 FDAAHM CN(C)CCN(CC(=O)[O-])C(=O)[C@@H]1CCN(c2ccc(Cl)cc2)C1=O ZINC000299748103 205127087 /nfs/dbraw/zinc/12/70/87/205127087.db2.gz GATJZHZJXMEZSW-AWEZNQCLSA-N -1 3 367.833 1.168 50 0 FDAAHM O=C(C[C@H]1NC(=O)[N-]C1=O)Nc1ccccc1C(=O)N1CCCCCC1 ZINC000055341360 205214589 /nfs/dbraw/zinc/21/45/89/205214589.db2.gz VTXSYTIYTWWIBK-CQSZACIVSA-N -1 3 358.398 1.239 50 0 FDAAHM Cc1n[nH]c(C)c1Sc1ccccc1NC(=O)C[C@H]1NC(=O)[N-]C1=O ZINC000055393403 205218153 /nfs/dbraw/zinc/21/81/53/205218153.db2.gz UOVQQUPNGOUOER-LLVKDONJSA-N -1 3 359.411 1.714 50 0 FDAAHM COc1cccc([C@@H]2CNC(=O)c3nc(-c4nnc5n4CCC5)[n-]c3C2)c1 ZINC000065493459 205355047 /nfs/dbraw/zinc/35/50/47/205355047.db2.gz PDYOYEOOJRJWNA-LBPRGKRZSA-N -1 3 364.409 1.693 50 0 FDAAHM COc1cccc([C@@H]2CNC(=O)c3[n-]c(-c4nnc5n4CCC5)nc3C2)c1 ZINC000065493459 205355051 /nfs/dbraw/zinc/35/50/51/205355051.db2.gz PDYOYEOOJRJWNA-LBPRGKRZSA-N -1 3 364.409 1.693 50 0 FDAAHM O=C(c1c[nH]c(=O)[n-]c1=O)N1CC[C@@H](c2ccc3ccccc3c2)[C@H](O)C1 ZINC000065370929 205339410 /nfs/dbraw/zinc/33/94/10/205339410.db2.gz OAEQVUUSNGXZGR-DOTOQJQBSA-N -1 3 365.389 1.207 50 0 FDAAHM CC(C)Cc1cc(C(=O)NCc2cccnc2-n2ccnc2)[n-]c(=O)n1 ZINC000067513524 205375383 /nfs/dbraw/zinc/37/53/83/205375383.db2.gz HFJFFNLAKDSUGN-UHFFFAOYSA-N -1 3 352.398 1.479 50 0 FDAAHM COc1ccc(Cc2ncc3c(n2)CN(c2cc(=O)[n-]c(N)n2)C3)cc1 ZINC000067641051 205377683 /nfs/dbraw/zinc/37/76/83/205377683.db2.gz VAIDEVVTSGYPHX-UHFFFAOYSA-N -1 3 350.382 1.262 50 0 FDAAHM Cc1cc(=O)[n-]c(CCNC(=O)c2cc(COc3ccccc3)n[nH]2)n1 ZINC000067694638 205384444 /nfs/dbraw/zinc/38/44/44/205384444.db2.gz JYJCNPDSEOLHLL-UHFFFAOYSA-N -1 3 353.382 1.353 50 0 FDAAHM COCC1(NS(=O)(=O)c2sc3c(c2C(=O)[O-])CCNC3)CCCC1 ZINC000067817471 205394026 /nfs/dbraw/zinc/39/40/26/205394026.db2.gz ISZFKKWXMSTCNY-UHFFFAOYSA-N -1 3 374.484 1.330 50 0 FDAAHM Cc1ccc(C(=O)N2CCN(CC3CC3)[C@@H]3CS(=O)(=O)C[C@@H]32)c([O-])c1 ZINC000077407339 205596534 /nfs/dbraw/zinc/59/65/34/205596534.db2.gz ORDSDXCOQZNQLF-CVEARBPZSA-N -1 3 364.467 1.034 50 0 FDAAHM CCCSc1nnc(Cc2cc(=O)[n-]c(=O)[nH]2)n1-c1cccc(OC)c1 ZINC000004061398 206167098 /nfs/dbraw/zinc/16/70/98/206167098.db2.gz BFTMOODJHZARLQ-UHFFFAOYSA-N -1 3 373.438 1.745 50 0 aggregator FDAAHM Cc1nn(C)cc1C1=NOC2=C([O-])N(c3cc(Cl)ccc3C)C(=O)[C@H]12 ZINC000103508115 206235104 /nfs/dbraw/zinc/23/51/04/206235104.db2.gz QWJNWUDAYXXSQH-UKRRQHHQSA-N -1 3 358.785 1.983 50 0 FDAAHM Cc1nc(C)c(CC(=O)N2CCC([C@H](O)c3ccccn3)CC2)c(=O)[n-]1 ZINC000215507108 206348325 /nfs/dbraw/zinc/34/83/25/206348325.db2.gz XBUFCZHCCKBIFU-SFHVURJKSA-N -1 3 356.426 1.296 50 0 FDAAHM COc1ccc([C@@H](NC(=O)c2ccc3n[n-]nc3c2)[C@H]2C[C@@H](O)C2)cn1 ZINC000219216626 206380513 /nfs/dbraw/zinc/38/05/13/206380513.db2.gz YULJKTRHETZLOV-PBFPGSCMSA-N -1 3 353.382 1.604 50 0 FDAAHM Cc1nn2c([n-]1)ncc(C(=O)N(C)Cc1ccccc1CN(C)C)c2=O ZINC000219482474 206385665 /nfs/dbraw/zinc/38/56/65/206385665.db2.gz CTYIFSBTCWWUGX-UHFFFAOYSA-N -1 3 354.414 1.060 50 0 FDAAHM Cc1cc(=O)[n-]c(N2CCC(NC(=O)COCc3ccccc3)CC2)n1 ZINC000253537693 132377228 /nfs/dbraw/zinc/37/72/28/132377228.db2.gz JYWMNTCPUMRWJN-UHFFFAOYSA-N -1 3 356.426 1.792 50 0 FDAAHM O=C(NCc1ccnc(N2CCOCC2)c1)c1cc2c(cc1[O-])OCO2 ZINC000048276162 136123218 /nfs/dbraw/zinc/12/32/18/136123218.db2.gz LVRBANALNIYNRV-UHFFFAOYSA-N -1 3 357.366 1.283 50 0 FDAAHM CCc1oc(C(N)=O)cc1CN1CCC[C@H](c2ccnn2CC(=O)[O-])C1 ZINC000426510915 263614522 /nfs/dbraw/zinc/61/45/22/263614522.db2.gz YBEPGEWOQQQCOD-LBPRGKRZSA-N -1 3 360.414 1.602 50 0 FDAAHM CCc1ccc2c(c1)[C@@]1(SC([N-]C(C)=O)=NN1C(C)=O)C(=O)N2CC ZINC000000806621 518221002 /nfs/dbraw/zinc/22/10/02/518221002.db2.gz YWRQMEUICARAFI-QGZVFWFLSA-N -1 3 360.439 1.771 50 0 FDAAHM CCOC(=O)c1ccc(NC(=O)C[C@]([O-])(C(=O)OC)C(F)(F)F)cc1 ZINC000005796989 518355658 /nfs/dbraw/zinc/35/56/58/518355658.db2.gz GJNXCYSRIIITHD-AWEZNQCLSA-N -1 3 363.288 1.658 50 0 FDAAHM Cc1nn(C)c(C(=O)N2NC=C[C@@]2([O-])C(F)(F)F)c1Br ZINC000006920982 518392560 /nfs/dbraw/zinc/39/25/60/518392560.db2.gz QFJYENHRTQJHQE-SECBINFHSA-N -1 3 355.114 1.574 50 0 FDAAHM CN(c1ncccc1CNC(=O)C[C@@H]1NC(=O)[N-]C1=O)C1CCCCC1 ZINC000012465081 518617316 /nfs/dbraw/zinc/61/73/16/518617316.db2.gz JOJJQUYVNCVQHV-AWEZNQCLSA-N -1 3 359.430 1.065 50 0 FDAAHM O=C(N[C@H]1CCS(=O)(=O)C1)c1cc(-c2cc(Cl)ccc2[O-])n[nH]1 ZINC000013120408 518650124 /nfs/dbraw/zinc/65/01/24/518650124.db2.gz MWIKSMPZFPIGKT-VIFPVBQESA-N -1 3 355.803 1.353 50 0 FDAAHM CCNC(=O)COC(=O)c1ccc(Cl)c(S(=O)(=O)[N-]C2CC2)c1 ZINC000017127092 518776768 /nfs/dbraw/zinc/77/67/68/518776768.db2.gz YYRWGFSQGAQPOQ-UHFFFAOYSA-N -1 3 360.819 1.074 50 0 FDAAHM CCn1nnc2cc(C(=O)[N-]N3C(=O)NC4(CCC(C)CC4)C3=O)ccc21 ZINC000018023187 518791049 /nfs/dbraw/zinc/79/10/49/518791049.db2.gz PKOGKQWXHCEARV-UHFFFAOYSA-N -1 3 370.413 1.597 50 0 FDAAHM Cc1ccc(C(=O)[N-]N2C(=O)N[C@@](C)(CCc3ccccc3)C2=O)cn1 ZINC000023442863 518953164 /nfs/dbraw/zinc/95/31/64/518953164.db2.gz COWOPDNQOLJTDE-IBGZPJMESA-N -1 3 352.394 1.978 50 0 FDAAHM O=C(CSc1nc2nncc-2c(O)[n-]1)NC(=O)NCc1ccccc1 ZINC000024747071 519012699 /nfs/dbraw/zinc/01/26/99/519012699.db2.gz LPOYOQLBMXQNOY-UHFFFAOYSA-N -1 3 358.383 1.177 50 0 FDAAHM COC(=O)c1sccc1S(=O)(=O)[N-]Cc1ccc(NC(C)=O)cc1 ZINC000025374475 519058528 /nfs/dbraw/zinc/05/85/28/519058528.db2.gz HOZBTNUQAWVHNQ-UHFFFAOYSA-N -1 3 368.436 1.972 50 0 FDAAHM COC(=O)c1c(C)nc(=O)[n-]c1SCC(=O)N[C@@H]1CCCC[C@@H]1C ZINC000031618124 519449351 /nfs/dbraw/zinc/44/93/51/519449351.db2.gz LBTNYQWDORZWCE-GXSJLCMTSA-N -1 3 353.444 1.652 50 0 FDAAHM CCOc1ccc2c(c1)[N-]C(C(=O)NCCCOC(C)C)=NS2(=O)=O ZINC000033265408 519583799 /nfs/dbraw/zinc/58/37/99/519583799.db2.gz VOUROWDAXCXCEP-UHFFFAOYSA-N -1 3 369.443 1.529 50 0 FDAAHM O=C(c1ccc(CO)o1)N1CCc2c(=O)[n-]c(-c3ccccc3)nc2C1 ZINC000071498985 522113388 /nfs/dbraw/zinc/11/33/88/522113388.db2.gz KWNDPDSIPCBWQZ-UHFFFAOYSA-N -1 3 351.362 1.721 50 0 FDAAHM O=c1cc(CN2CCO[C@H](Cc3cccc(C(F)(F)F)c3)C2)[nH]c(=O)[n-]1 ZINC000071415856 522113773 /nfs/dbraw/zinc/11/37/73/522113773.db2.gz AHARLNFBMPQDGQ-CQSZACIVSA-N -1 3 369.343 1.938 50 0 FDAAHM CC(C)Oc1cccc(C(=O)[C@@H]2CCCN(Cc3cc(=O)[n-]c(=O)[nH]3)C2)c1 ZINC000071762719 522130142 /nfs/dbraw/zinc/13/01/42/522130142.db2.gz DJIBTAOVKQFTDT-OAHLLOKOSA-N -1 3 371.437 1.945 50 0 FDAAHM Cc1nc(C)c(CC(=O)N[C@@H]2CCCN(Cc3ccccc3F)C2)c(=O)[n-]1 ZINC000072174022 522201444 /nfs/dbraw/zinc/20/14/44/522201444.db2.gz XXAWQMAJSLFFBA-MRXNPFEDSA-N -1 3 372.444 1.849 50 0 FDAAHM O=C(CNC(=O)CC1CCCCC1)Nc1cccc2c(=O)[nH][n-]c(=O)c12 ZINC000058370869 522252346 /nfs/dbraw/zinc/25/23/46/522252346.db2.gz RAAIWKICMZTYJW-UHFFFAOYSA-N -1 3 358.398 1.654 50 0 FDAAHM O=C(CNC(=O)CC1CCCCC1)Nc1cccc2c(=O)[n-][nH]c(=O)c12 ZINC000058370869 522252354 /nfs/dbraw/zinc/25/23/54/522252354.db2.gz RAAIWKICMZTYJW-UHFFFAOYSA-N -1 3 358.398 1.654 50 0 FDAAHM Cc1nc([C@H]2CCCN(C(=O)c3cnc[n-]c3=O)C2)cc(N2CCCC2)n1 ZINC000072440009 522276478 /nfs/dbraw/zinc/27/64/78/522276478.db2.gz GAPSFHDIEQIKFM-AWEZNQCLSA-N -1 3 368.441 1.488 50 0 FDAAHM Cc1ccccc1-c1ncc(CN2C[C@H]3C(=O)NC[C@@]3(C(=O)[O-])C2)s1 ZINC000072458930 522288432 /nfs/dbraw/zinc/28/84/32/522288432.db2.gz GSZRXBNWZIHYFI-KBXCAEBGSA-N -1 3 357.435 1.751 50 0 FDAAHM Cc1cccc(-c2ncc(CN3C[C@H]4C(=O)NC[C@@]4(C(=O)[O-])C3)cn2)c1 ZINC000072476237 522298665 /nfs/dbraw/zinc/29/86/65/522298665.db2.gz OHPVKFITGXKPPN-HNAYVOBHSA-N -1 3 352.394 1.085 50 0 FDAAHM O=C(CCc1ccccc1)[C@@H]1CCCN(C(=O)c2cc(=O)[n-]c(=O)[nH]2)C1 ZINC000077388539 523318476 /nfs/dbraw/zinc/31/84/76/523318476.db2.gz WIZLHIHQINBNDO-CQSZACIVSA-N -1 3 355.394 1.530 50 0 FDAAHM O=C(CC[C@H]1NC(=O)[N-]C1=O)N1CCO[C@H](c2ccc(Cl)cc2)C1 ZINC000089783419 524528456 /nfs/dbraw/zinc/52/84/56/524528456.db2.gz POCAZWUCYIEWLB-OLZOCXBDSA-N -1 3 351.790 1.228 50 0 FDAAHM CC[C@H](C)[C@H]([N-]S(C)(=O)=O)C(=O)OC[C@@H]1COc2ccccc2O1 ZINC000089942187 524554988 /nfs/dbraw/zinc/55/49/88/524554988.db2.gz XZGINQSKSFHCLZ-HUBLWGQQSA-N -1 3 357.428 1.334 50 0 FDAAHM COCc1nc2n(n1)C[C@@H]([N-]S(=O)(=O)c1cc(F)c(C)cc1F)CC2 ZINC000122654121 524583168 /nfs/dbraw/zinc/58/31/68/524583168.db2.gz FTAIDSRLCQIKCV-JTQLQIEISA-N -1 3 372.397 1.304 50 0 FDAAHM Cc1cccc(-c2nc(CNC(=O)CC[C@@H]3NC(=O)[N-]C3=O)cs2)c1 ZINC000091872681 524802505 /nfs/dbraw/zinc/80/25/05/524802505.db2.gz DFPZQJHNPUUUMC-ZDUSSCGKSA-N -1 3 358.423 1.723 50 0 FDAAHM CN1CCN([C@H]2CCN(C(=O)Cc3ccccc3)C[C@H]2CCC(=O)[O-])CC1 ZINC000091951210 524817563 /nfs/dbraw/zinc/81/75/63/524817563.db2.gz RRPLRYPJARUPTA-MOPGFXCFSA-N -1 3 373.497 1.558 50 0 FDAAHM O=C(NC[C@H]1COc2ccccc2C1)c1ccc(N2CC(=O)[N-]C2=O)cc1 ZINC000091965588 524820970 /nfs/dbraw/zinc/82/09/70/524820970.db2.gz MRFDFENJRUHTKC-ZDUSSCGKSA-N -1 3 365.389 1.724 50 0 FDAAHM Cc1cccc2[nH]c(C3CCN(C(=O)c4c[nH]c(=O)[n-]c4=O)CC3)nc21 ZINC000095382749 525058155 /nfs/dbraw/zinc/05/81/55/525058155.db2.gz BRYAOLYSOGJKCU-UHFFFAOYSA-N -1 3 353.382 1.268 50 0 FDAAHM Cc1cccc2nc(C3CCN(C(=O)c4c[nH]c(=O)[n-]c4=O)CC3)[nH]c21 ZINC000095382749 525058169 /nfs/dbraw/zinc/05/81/69/525058169.db2.gz 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FDAAHM Cc1cccc([C@@H]2CC(=O)Nc3nc(N4CCOCC4)[n-]c(=O)c32)c1F ZINC000670416199 571336904 /nfs/dbraw/zinc/33/69/04/571336904.db2.gz YBGJWVZAUMDMKF-LBPRGKRZSA-N -1 3 358.373 1.940 50 0 FDAAHM COc1cc(OC)c(OC)cc1C=NNC(=O)CCc1c(C)[n-][nH]c1=O ZINC000254288828 1012748464 /nfs/dbraw/zinc/74/84/64/1012748464.db2.gz BHCITJCRJIVETE-GFCCVEGCSA-N -1 3 362.386 1.065 50 0 FDAAHM CCS(=O)(=O)[N-]c1ccc(S(=O)(=O)N2CCC=C(F)C2)cc1F ZINC000274301459 181066936 /nfs/dbraw/zinc/06/69/36/181066936.db2.gz HRBJTXHWTCKDMA-UHFFFAOYSA-N -1 3 366.411 1.835 50 0 FDAAHM Cc1ccc(CN2CCN(C(=O)NCc3cc(=O)[n-]cn3)[C@@H](C)C2=O)cc1 ZINC000534632194 540391948 /nfs/dbraw/zinc/39/19/48/540391948.db2.gz DYUVFGYDGCTUGO-AWEZNQCLSA-N -1 3 369.425 1.433 50 0 FDAAHM CC(C)N(C(=O)[N-]C(=O)OC[C@@H]1COc2ccccc2O1)S(C)(=O)=O ZINC000003176038 204080291 /nfs/dbraw/zinc/08/02/91/204080291.db2.gz RLKUPITYPOMFIF-NSHDSACASA-N -1 3 372.399 1.343 50 0 FDAAHM CCOc1ccc(Br)cc1C(=O)Nc1c[nH]c(=O)[n-]c1=O ZINC000004941730 204177812 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CC[C@H](C)NC(=O)[C@@H]([N-]S(=O)(=O)c1cccc2nsnc21)C(C)C ZINC000036330091 204376435 /nfs/dbraw/zinc/37/64/35/204376435.db2.gz JGNLMGOSRAOVNA-GWCFXTLKSA-N -1 3 370.500 1.909 50 0 FDAAHM O=C(Cn1cc(Br)c(=O)[n-]c1=O)NCc1ccccc1Cl ZINC000008719580 204341747 /nfs/dbraw/zinc/34/17/47/204341747.db2.gz DJUYWDRZFHOQNO-UHFFFAOYSA-N -1 3 372.606 1.269 50 0 FDAAHM COc1ccc(CCNC(=O)c2c([O-])nc3cc(C)ccn3c2=O)cc1 ZINC000009830176 204383496 /nfs/dbraw/zinc/38/34/96/204383496.db2.gz COEUBPXCYUHLNE-UHFFFAOYSA-N -1 3 353.378 1.690 50 0 biogenic FDAAHM O=C(CNC(=O)c1c[n-]c2ccccc2c1=O)NCCc1cccc(F)c1 ZINC000040122818 205058052 /nfs/dbraw/zinc/05/80/52/205058052.db2.gz OGYBAEQKGRWORI-UHFFFAOYSA-N -1 3 367.380 1.756 50 0 FDAAHM Cn1ccnc1CN(C(=O)CC[N-]S(=O)(=O)c1cccs1)C1CC1 ZINC000054039121 205197798 /nfs/dbraw/zinc/19/77/98/205197798.db2.gz LTWKQYNNJNZVTB-UHFFFAOYSA-N -1 3 368.484 1.341 50 0 FDAAHM Cc1ccc([C@H](CNC(=O)c2c[nH]c3nc(=O)[n-]c(=O)c-3c2)N(C)C)cc1 ZINC000058202853 205259493 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ZKXAAELBIPOUMA-GOSISDBHSA-N -1 3 358.442 1.308 50 0 FDAAHM COCCCNC(=O)CSc1nc(-c2ccccc2)nc2cc(=O)[n-]n21 ZINC000021537372 518876085 /nfs/dbraw/zinc/87/60/85/518876085.db2.gz KGAIUULZYQMUDA-UHFFFAOYSA-N -1 3 373.438 1.329 50 0 FDAAHM Cc1nc(C)c(CCC(=O)Nc2ccc(C(=O)NC3CC3)cc2)c(=O)[n-]1 ZINC000022193353 518894436 /nfs/dbraw/zinc/89/44/36/518894436.db2.gz GDMIRUHSRJKOEP-UHFFFAOYSA-N -1 3 354.410 1.850 50 0 FDAAHM CCc1cc(=O)oc2cc(O[C@H](C)C(=O)NCc3cc(=O)[n-]cn3)ccc12 ZINC000023368396 518948494 /nfs/dbraw/zinc/94/84/94/518948494.db2.gz PQAZUKUJBAXSQO-LLVKDONJSA-N -1 3 369.377 1.522 50 0 FDAAHM O=C(NCCNS(=O)(=O)c1cccc(Cl)c1)c1ccccc1[O-] ZINC000025131805 519038773 /nfs/dbraw/zinc/03/87/73/519038773.db2.gz CGDFANPEOVOPEQ-UHFFFAOYSA-N -1 3 354.815 1.754 50 0 FDAAHM O=C([O-])[C@H]1C[C@@H](C(=O)NCc2ccncc2)CN(Cc2cccc(O)c2)C1 ZINC000071730301 522121215 /nfs/dbraw/zinc/12/12/15/522121215.db2.gz DXOJLGBZFNCPMJ-SJORKVTESA-N -1 3 369.421 1.626 50 0 FDAAHM CC[C@H]1CN(C(=O)c2cnc[n-]c2=O)CCC(=O)N1Cc1ccccc1 ZINC000071738761 522121782 /nfs/dbraw/zinc/12/17/82/522121782.db2.gz BEYUORZUIUXMMD-HNNXBMFYSA-N -1 3 354.410 1.423 50 0 FDAAHM Cc1nc(C)c(CC(=O)N2CCC3(CC2)c2ccccc2NC3=O)c(=O)[n-]1 ZINC000072151735 522178216 /nfs/dbraw/zinc/17/82/16/522178216.db2.gz VHQFLYLNVCHTGA-UHFFFAOYSA-N -1 3 366.421 1.442 50 0 FDAAHM O=C(NCCCn1ccnc1)NC1CCN(C(=O)c2ccccc2[O-])CC1 ZINC000072289592 522206531 /nfs/dbraw/zinc/20/65/31/522206531.db2.gz XOWBVAVYXAMOSQ-UHFFFAOYSA-N -1 3 371.441 1.583 50 0 FDAAHM CN1CCN(C[C@@H](CC(=O)Nc2cccc3cccnc32)C(=O)[O-])CC1 ZINC000072405359 522233588 /nfs/dbraw/zinc/23/35/88/522233588.db2.gz KEQBGUPVYINOFO-OAHLLOKOSA-N -1 3 356.426 1.512 50 0 FDAAHM O=C(N[C@@H]1CC[C@H](C(=O)NC2CCOCC2)C1)c1ccc2n[n-]nc2c1 ZINC000072419300 522247917 /nfs/dbraw/zinc/24/79/17/522247917.db2.gz ZKSMJOYBLAGQPY-SMDDNHRTSA-N -1 3 357.414 1.152 50 0 FDAAHM Cc1cc(C)n(Cc2ccc(C(=O)NCCc3nc(C)cc(=O)[n-]3)cc2)n1 ZINC000072418485 522248906 /nfs/dbraw/zinc/24/89/06/522248906.db2.gz WLYUUYYNZNPECJ-UHFFFAOYSA-N -1 3 365.437 1.912 50 0 FDAAHM Cc1cnn(C2(C(=O)[O-])CCN(Cc3ccccc3OCCO)CC2)c1 ZINC000072447271 522279326 /nfs/dbraw/zinc/27/93/26/522279326.db2.gz MXIXLGBEKAYIBW-UHFFFAOYSA-N -1 3 359.426 1.639 50 0 FDAAHM Cc1noc(C)c1S(=O)(=O)[N-][C@@H](C)C(=O)Nc1ccc(C)cc1O ZINC000059875230 522344922 /nfs/dbraw/zinc/34/49/22/522344922.db2.gz JCCZEYDRQFQSTO-JTQLQIEISA-N -1 3 353.400 1.611 50 0 FDAAHM CC[C@@H]([N-]S(=O)(=O)c1cnc2c(c1)c(C)nn2C)c1noc(C)n1 ZINC000075091889 522876020 /nfs/dbraw/zinc/87/60/20/522876020.db2.gz KSLCKFLFGYOQSF-GFCCVEGCSA-N -1 3 350.404 1.398 50 0 FDAAHM CC(C)CN1CCN(C(=O)c2c[n-]c3c(F)cccc3c2=O)[C@H](C)C1=O ZINC000077386199 523315387 /nfs/dbraw/zinc/31/53/87/523315387.db2.gz SICXYJROUITTMA-GFCCVEGCSA-N -1 3 359.401 1.996 50 0 FDAAHM CCn1nc(C)c(CN2CCC3(C[C@@H](C(=O)[O-])N(C(C)=O)C3)CC2)c1C ZINC000082121659 524213339 /nfs/dbraw/zinc/21/33/39/524213339.db2.gz PGJPDZPABPSGII-KRWDZBQOSA-N -1 3 362.474 1.807 50 0 FDAAHM Cc1noc(C)c1CN1CC[C@H](N2CCOCC2)[C@H](CCC(=O)[O-])C1 ZINC000092028973 524830356 /nfs/dbraw/zinc/83/03/56/524830356.db2.gz PYMCRVXRUNWLLD-WBVHZDCISA-N -1 3 351.447 1.679 50 0 FDAAHM Cc1cc(=O)[n-]c(NCCn2cc(-c3cc4c(cc3Cl)OCO4)nn2)n1 ZINC000092038469 524834366 /nfs/dbraw/zinc/83/43/66/524834366.db2.gz VZXBFVLSCCPICL-UHFFFAOYSA-N -1 3 374.788 1.831 50 0 FDAAHM CCn1nc(C)c(CN2C[C@@H]3CN(c4ncccn4)C[C@]3(C(=O)[O-])C2)c1C ZINC000096140916 525139241 /nfs/dbraw/zinc/13/92/41/525139241.db2.gz YWZOMRBWKXNCKN-DNVCBOLYSA-N -1 3 370.457 1.333 50 0 FDAAHM CCOC(=O)c1[n-]cnc1C(=O)N1CCNC(=O)[C@H]1c1ccc(F)cc1 ZINC000097402389 525182096 /nfs/dbraw/zinc/18/20/96/525182096.db2.gz OBOMPKPTQKEBRJ-CQSZACIVSA-N -1 3 360.345 1.039 50 0 FDAAHM CCOC(=O)c1nc[n-]c1C(=O)N1CCNC(=O)[C@H]1c1ccc(F)cc1 ZINC000097402389 525182103 /nfs/dbraw/zinc/18/21/03/525182103.db2.gz OBOMPKPTQKEBRJ-CQSZACIVSA-N -1 3 360.345 1.039 50 0 FDAAHM Cc1[n-][nH]c(=O)c1CCNC(=O)c1nn(-c2ccccc2)c2c1CCC2 ZINC000170626774 525648508 /nfs/dbraw/zinc/64/85/08/525648508.db2.gz JXQVBANMHLZSHQ-CQSZACIVSA-N -1 3 351.410 1.603 50 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O=C(c1cnc[n-]c1=O)N1CCc2onc(-c3ccc(F)c(F)c3)c2C1 ZINC000067820403 221289659 /nfs/dbraw/zinc/28/96/59/221289659.db2.gz IOFZSEFZHTXZJM-UHFFFAOYSA-N -1 3 358.304 1.902 50 0 FDAAHM CCOC[C@H]1CCCN1S(=O)(=O)c1sc2c(c1C(=O)[O-])CCNC2 ZINC000067841565 221292819 /nfs/dbraw/zinc/29/28/19/221292819.db2.gz OQPKBIKTIICRKG-SNVBAGLBSA-N -1 3 374.484 1.282 50 0 FDAAHM Nc1ncccc1CN1CCC([C@]2(c3cccnc3)NC(=O)[N-]C2=O)CC1 ZINC000067948105 221308604 /nfs/dbraw/zinc/30/86/04/221308604.db2.gz JWXIZXHEQSJQRH-LJQANCHMSA-N -1 3 366.425 1.006 50 0 FDAAHM Cc1nc(-c2ccc(NC(=O)N[C@H](C)CN3CCCC3=O)cc2)cc(=O)[n-]1 ZINC000069741213 221328639 /nfs/dbraw/zinc/32/86/39/221328639.db2.gz KADRAEOXDGMPDA-GFCCVEGCSA-N -1 3 369.425 1.878 50 0 FDAAHM Cc1n[nH]c(C)c1CN1C[C@H](C(=O)NCc2cccnc2)C[C@H](C(=O)[O-])C1 ZINC000071422409 221347901 /nfs/dbraw/zinc/34/79/01/221347901.db2.gz UHHGQEJZWFYZFK-CVEARBPZSA-N -1 3 371.441 1.261 50 0 FDAAHM O=C(Cn1[n-]c(=O)c2ccccc2c1=O)N(Cc1ccncc1)C1CC1 ZINC000071836496 221381326 /nfs/dbraw/zinc/38/13/26/221381326.db2.gz LNSOWKVZTFNOJL-UHFFFAOYSA-N -1 3 350.378 1.688 50 0 FDAAHM Cc1cc(N2CCC(C(=O)[O-])(n3cnc4ccccc43)CC2)nc(N)n1 ZINC000072435906 136147239 /nfs/dbraw/zinc/14/72/39/136147239.db2.gz YLBGTSRPBRTBHV-UHFFFAOYSA-N -1 3 352.398 1.797 50 0 FDAAHM O=c1[n-]c(N2CCN(Cc3ccc4c(c3)OCO4)CC2)nc2c1CCC2 ZINC000008607074 136151912 /nfs/dbraw/zinc/15/19/12/136151912.db2.gz FQNDDZVCEZVXIW-UHFFFAOYSA-N -1 3 354.410 1.310 50 0 FDAAHM O=C([O-])[C@H]1Cc2[nH]cnc2CN1C(=O)CCCN1Cc2ccccc2C1 ZINC000096140490 222044699 /nfs/dbraw/zinc/04/46/99/222044699.db2.gz HMWCLEVPEYCNCJ-QGZVFWFLSA-N -1 3 354.410 1.544 50 0 FDAAHM O=C([O-])[C@H]1Cc2nc[nH]c2CN1C(=O)CCCN1Cc2ccccc2C1 ZINC000096140490 222044700 /nfs/dbraw/zinc/04/47/00/222044700.db2.gz HMWCLEVPEYCNCJ-QGZVFWFLSA-N -1 3 354.410 1.544 50 0 FDAAHM CCN(CC)Cc1cc(C(=O)N2Cc3nc[nH]c3C[C@H]2C(=O)[O-])c(C)o1 ZINC000096163965 222062949 /nfs/dbraw/zinc/06/29/49/222062949.db2.gz XIPBHDVGXXOJRL-INIZCTEOSA-N -1 3 360.414 1.805 50 0 FDAAHM CCN(CC)Cc1cc(C(=O)N2Cc3[nH]cnc3C[C@H]2C(=O)[O-])c(C)o1 ZINC000096163965 222062953 /nfs/dbraw/zinc/06/29/53/222062953.db2.gz XIPBHDVGXXOJRL-INIZCTEOSA-N -1 3 360.414 1.805 50 0 FDAAHM O=C(c1c[n-]c2c(F)cccc2c1=O)N1CCC[C@H]1C(=O)N1CCOCC1 ZINC000097655586 222202315 /nfs/dbraw/zinc/20/23/15/222202315.db2.gz LBXNTXUNICOQKP-HNNXBMFYSA-N -1 3 373.384 1.131 50 0 FDAAHM CCN1CCN(Cc2cc(=O)n3nc(-c4ccccc4C)[n-]c3n2)CC1 ZINC000101747901 222282689 /nfs/dbraw/zinc/28/26/89/222282689.db2.gz VPWJRJILMZPILL-UHFFFAOYSA-N -1 3 352.442 1.531 50 0 FDAAHM COc1ccc(C(=O)N2CCN(CC(=O)Nc3ccccc3)CC2)c([O-])c1 ZINC000023493255 263387276 /nfs/dbraw/zinc/38/72/76/263387276.db2.gz YKVOJIDXKQZBFH-UHFFFAOYSA-N -1 3 369.421 1.797 50 0 FDAAHM CC[C@H](C)[C@H](N)C(=O)N[C@H](C(=O)N[C@H](C(=O)[O-])[C@@H](C)CC)[C@@H](C)CC ZINC000004762961 518310904 /nfs/dbraw/zinc/31/09/04/518310904.db2.gz BBQABUDWDUKJMB-LZXPERKUSA-N -1 3 357.495 1.506 50 0 FDAAHM Cn1c2ccc(NC(=O)c3ccc([N-]S(C)(=O)=O)cc3)cc2n(C)c1=O ZINC000004941431 518320339 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369.400 1.581 50 0 FDAAHM COc1cccc(C(=O)N2CCC[C@H](c3nnc(CN(C)C)n3C)C2)c1[O-] ZINC000072481053 522306502 /nfs/dbraw/zinc/30/65/02/522306502.db2.gz WMRFPJUTVGNTHS-ZDUSSCGKSA-N -1 3 373.457 1.611 50 0 FDAAHM O=S(=O)([N-]CCCN1CCOCC1)c1cccc(Cl)c1Cl ZINC000047213720 522474626 /nfs/dbraw/zinc/47/46/26/522474626.db2.gz PTNYEIYACCSYIS-UHFFFAOYSA-N -1 3 353.271 1.994 50 0 FDAAHM CCOC(=O)CNc1ccccc1C(=O)NCCc1cc(=O)[n-]c(C)n1 ZINC000065375804 522812586 /nfs/dbraw/zinc/81/25/86/522812586.db2.gz VSVJHZRLQPAXSX-UHFFFAOYSA-N -1 3 358.398 1.026 50 0 FDAAHM CC(=O)N1C[C@H]2CN(Cc3cccn3-c3ccccn3)C[C@@]2(C(=O)[O-])C1 ZINC000065417818 522818531 /nfs/dbraw/zinc/81/85/31/522818531.db2.gz AXZNYVKFBZYQME-DNVCBOLYSA-N -1 3 354.410 1.237 50 0 FDAAHM CCc1ccsc1C(=O)NCC(=O)Nc1cccc2c(=O)[nH][n-]c(=O)c12 ZINC000051383884 523016534 /nfs/dbraw/zinc/01/65/34/523016534.db2.gz VYSGCTWQRIFVHM-UHFFFAOYSA-N -1 3 372.406 1.621 50 0 FDAAHM CCc1ccsc1C(=O)NCC(=O)Nc1cccc2c(=O)[n-][nH]c(=O)c12 ZINC000051383884 523016541 /nfs/dbraw/zinc/01/65/41/523016541.db2.gz VYSGCTWQRIFVHM-UHFFFAOYSA-N -1 3 372.406 1.621 50 0 FDAAHM Cc1ncc(CC(=O)N2CCC([C@@H](O)CCc3ccccc3)CC2)c(=O)[n-]1 ZINC000077437898 523336262 /nfs/dbraw/zinc/33/62/62/523336262.db2.gz NCWPIDDHZDTVFT-IBGZPJMESA-N -1 3 369.465 1.853 50 0 FDAAHM CN(Cc1ccccc1)c1ncccc1CNC(=O)c1cc(=O)[n-]c(=O)[nH]1 ZINC000067690522 523546370 /nfs/dbraw/zinc/54/63/70/523546370.db2.gz SHAOYUIBXRHWSJ-UHFFFAOYSA-N -1 3 365.393 1.025 50 0 FDAAHM O=C([O-])c1c2c(sc1S(=O)(=O)NCCC[C@@H]1CCOC1)CNCC2 ZINC000067771141 523577569 /nfs/dbraw/zinc/57/75/69/523577569.db2.gz BSWSABWGYWYZDG-SNVBAGLBSA-N -1 3 374.484 1.187 50 0 FDAAHM Nc1ncccc1CN1CCC([C@@]2(c3cccnc3)NC(=O)[N-]C2=O)CC1 ZINC000067948106 523644815 /nfs/dbraw/zinc/64/48/15/523644815.db2.gz JWXIZXHEQSJQRH-IBGZPJMESA-N -1 3 366.425 1.006 50 0 FDAAHM Cc1ncc(S(=O)(=O)[N-]C2CCN(C(=O)c3ccco3)CC2)s1 ZINC000084290652 524297698 /nfs/dbraw/zinc/29/76/98/524297698.db2.gz LLEUSUUEBSUXRI-UHFFFAOYSA-N -1 3 355.441 1.628 50 0 FDAAHM COc1ccnc(CN2C[C@H]3CN(C(=O)C4CCC4)C[C@@]3(C(=O)[O-])C2)c1 ZINC000091519080 524833736 /nfs/dbraw/zinc/83/37/36/524833736.db2.gz QTKGTMFWKHLCIM-LIRRHRJNSA-N -1 3 359.426 1.235 50 0 FDAAHM COCc1cc(=O)c([O-])c([C@@H](CC(=O)OC)c2ccc(O)c(OC)c2)o1 ZINC000096113777 525135195 /nfs/dbraw/zinc/13/51/95/525135195.db2.gz IAXVNJHBOCBDBL-LBPRGKRZSA-N -1 3 364.350 1.901 50 0 biogenic FDAAHM COc1ccnc(N2CCN(C(=O)CCc3c(C)nc(C)[n-]c3=O)CC2)c1 ZINC000104517413 525415488 /nfs/dbraw/zinc/41/54/88/525415488.db2.gz JNXUUAKZFUJKTB-UHFFFAOYSA-N -1 3 371.441 1.072 50 0 FDAAHM O=C(Nc1ccc2nncn2c1)[C@@H]1CCCN1C(=O)c1ccccc1[O-] ZINC000182975116 535897608 /nfs/dbraw/zinc/89/76/08/535897608.db2.gz LNXQLEIUYDJZJA-AWEZNQCLSA-N -1 3 351.366 1.678 50 0 FDAAHM CCCCn1c(=O)[nH]c([O-])c([C@@H]2c3cc4c(cc3CCN2C)OCO4)c1=O ZINC000263584829 537048309 /nfs/dbraw/zinc/04/83/09/537048309.db2.gz BIKQANKFFJVCMZ-INIZCTEOSA-N -1 3 373.409 1.761 50 0 FDAAHM Nc1cc(=O)[n-]c(CCNC(=O)CO[C@H](c2ccccc2)C(F)(F)F)n1 ZINC000222813089 537512785 /nfs/dbraw/zinc/51/27/85/537512785.db2.gz ZZWJZYAPZYLZPR-OAHLLOKOSA-N -1 3 370.331 1.743 50 0 FDAAHM CN1CCN(CCOc2ccccc2CN2CCC(C(=O)[O-])CC2)CC1 ZINC000222852579 537513532 /nfs/dbraw/zinc/51/35/32/537513532.db2.gz IUZHYNIRMMUIMU-UHFFFAOYSA-N -1 3 361.486 1.609 50 0 FDAAHM Cc1nn(CC[N-]S(=O)(=O)c2cn(C)cn2)c(C)c1-c1ccccc1 ZINC000238875087 537643645 /nfs/dbraw/zinc/64/36/45/537643645.db2.gz NVMVZPRWXJINGY-UHFFFAOYSA-N -1 3 359.455 1.879 50 0 FDAAHM O=S(=O)([N-]Cc1nnc2n1CC[C@H](C(F)(F)F)C2)c1cccs1 ZINC000575414630 550461734 /nfs/dbraw/zinc/46/17/34/550461734.db2.gz OGUBJDXJVMJYEH-QMMMGPOBSA-N -1 3 366.390 1.943 50 0 FDAAHM COc1ccc(-c2nc3c([nH]2)CN(Cc2cc(=O)[n-]c(C)n2)CC3)cn1 ZINC000222528832 568536354 /nfs/dbraw/zinc/53/63/54/568536354.db2.gz RTBAMVDKUAHFMP-UHFFFAOYSA-N -1 3 352.398 1.843 50 0 FDAAHM COc1cc(C(=O)[O-])cc(C(=O)N2CCCO[C@@H](CN3CCCC3)C2)c1 ZINC000426536299 570615352 /nfs/dbraw/zinc/61/53/52/570615352.db2.gz OMNAPEFHSKKVEE-KRWDZBQOSA-N -1 3 362.426 1.720 50 0 FDAAHM CSc1nc2c(c(=O)[n-]1)C(C(=O)Nc1ccc(F)cc1F)CC(=O)N2 ZINC000046073839 570923469 /nfs/dbraw/zinc/92/34/69/570923469.db2.gz FFJNOJYZDBAUEB-SSDOTTSWSA-N -1 3 366.349 1.835 50 0 FDAAHM NC(=O)[C@@H]1CCCN(C(=O)COC(=O)c2cc(F)cc(Cl)c2[O-])C1 ZINC000084335060 571082550 /nfs/dbraw/zinc/08/25/50/571082550.db2.gz AUDBUBKKNNHMHP-MRVPVSSYSA-N -1 3 358.753 1.065 50 0 FDAAHM O=C(N[C@H]1C[C@H](c2cc(=O)[n-]cn2)C1)c1ccc(N2CCCC2=O)cc1 ZINC000253535307 571136943 /nfs/dbraw/zinc/13/69/43/571136943.db2.gz KDGHPMKOYMAAFV-HDJSIYSDSA-N -1 3 352.394 1.985 50 0 FDAAHM COCCc1noc([C@@H]2CCCCN2Cc2nc3c(cnn3C)c(=O)[n-]2)n1 ZINC000253536966 571137842 /nfs/dbraw/zinc/13/78/42/571137842.db2.gz RQQVEXADRYMTNZ-LBPRGKRZSA-N -1 3 373.417 1.368 50 0 FDAAHM O=C(NCCc1cc(=O)[n-]cn1)[C@@H]1CC(=O)N(c2cccc(Cl)c2)C1 ZINC000023429436 670707306 /nfs/dbraw/zinc/70/73/06/670707306.db2.gz MIKPLRIFDTXKQK-LLVKDONJSA-N -1 3 360.801 1.135 50 0 FDAAHM CS(=O)(=O)c1ccc(NNC=C2C(=O)[N-]C(=O)c3ccccc32)cc1 ZINC000047454232 671035695 /nfs/dbraw/zinc/03/56/95/671035695.db2.gz QVMATECJMPURQN-GDNBJRDFSA-N -1 3 357.391 1.318 50 0 FDAAHM COc1cc2cc(CN3CCN(C)[C@H](C(=O)[O-])C3)c(=O)[nH]c2cc1OC ZINC000257372269 794886307 /nfs/dbraw/zinc/88/63/07/794886307.db2.gz KRHCCWZWAGYTIG-AWEZNQCLSA-N -1 3 361.398 1.158 50 0 FDAAHM CN(C)c1ncccc1C(=O)N1CC(S(=O)(=O)[N-]c2ccccc2)C1 ZINC000096005412 210235016 /nfs/dbraw/zinc/23/50/16/210235016.db2.gz XMMGGPRLNWEGPK-UHFFFAOYSA-N -1 3 360.439 1.414 50 0 FDAAHM COc1nc(-c2cccc(C(=O)NCCc3nc(C)cc(=O)[n-]3)c2)nn1C ZINC000299798873 210037866 /nfs/dbraw/zinc/03/78/66/210037866.db2.gz SYQGLEDMPWAJSE-UHFFFAOYSA-N -1 3 368.397 1.267 50 0 FDAAHM O=C(c1cccc([O-])c1)N1CCCN(S(=O)(=O)N2CCCCC2)CC1 ZINC000299800991 210040942 /nfs/dbraw/zinc/04/09/42/210040942.db2.gz UJZILILGDVRNDI-UHFFFAOYSA-N -1 3 367.471 1.271 50 0 FDAAHM O=C(CCc1[nH]nc2c1CCCC2)NCc1cccc(-c2nnn[n-]2)c1 ZINC000299786807 210028801 /nfs/dbraw/zinc/02/88/01/210028801.db2.gz XOMUDLIOUJZIQP-UHFFFAOYSA-N -1 3 351.414 1.718 50 0 FDAAHM O=C(CCc1[nH]nc2c1CCCC2)NCc1cccc(-c2nn[n-]n2)c1 ZINC000299786807 210028805 /nfs/dbraw/zinc/02/88/05/210028805.db2.gz XOMUDLIOUJZIQP-UHFFFAOYSA-N -1 3 351.414 1.718 50 0 FDAAHM CCCc1nc(C(=O)N2CCc3nc(N(C)C)[n-]c(=O)c3CC2)cs1 ZINC000299783484 210026801 /nfs/dbraw/zinc/02/68/01/210026801.db2.gz WLPMSVAHFFETKV-UHFFFAOYSA-N -1 3 361.471 1.898 50 0 FDAAHM C[C@H](C(=O)N1CCc2nc[n-]c(=O)c2CC1)c1n[nH]c(=O)c2ccccc21 ZINC000299762754 210013110 /nfs/dbraw/zinc/01/31/10/210013110.db2.gz AJTQSIFUIZTFIQ-NSHDSACASA-N -1 3 365.393 1.150 50 0 FDAAHM CCCn1c(=O)[n-]nc1SCc1cc(=O)n2nc(CC)sc2n1 ZINC000012763277 220025760 /nfs/dbraw/zinc/02/57/60/220025760.db2.gz CVCNWTILRONCHZ-UHFFFAOYSA-N -1 3 352.445 1.713 50 0 FDAAHM CCc1nnc(NC(=O)C[N-]S(=O)(=O)c2ccc(Cl)s2)s1 ZINC000058304804 212003630 /nfs/dbraw/zinc/00/36/30/212003630.db2.gz FFVVSGDZCDAVJQ-UHFFFAOYSA-N -1 3 366.877 1.732 50 0 FDAAHM CCOC(=O)c1sc(NC(=O)CSc2cnnc(=O)[n-]2)nc1C ZINC000015859744 211146770 /nfs/dbraw/zinc/14/67/70/211146770.db2.gz OVFOGKMKJCRQAA-UHFFFAOYSA-N -1 3 355.401 1.250 50 0 FDAAHM CC(=O)[N-]C1=NN(C(C)=O)[C@@H](c2cccc(OS(C)(=O)=O)c2)S1 ZINC000015833026 211144436 /nfs/dbraw/zinc/14/44/36/211144436.db2.gz VMCLEKNYFWQBKE-GFCCVEGCSA-N -1 3 357.413 1.026 50 0 FDAAHM O=C([N-]c1nc[nH]n1)c1cc(S(=O)(=O)N2CCCC2)ccc1Cl ZINC000012973989 211013568 /nfs/dbraw/zinc/01/35/68/211013568.db2.gz ZDAMWFICPMTFBA-UHFFFAOYSA-N -1 3 355.807 1.495 50 0 FDAAHM CC(=O)[N-]C1=NN(C(C)=O)[C@]2(S1)C(=O)N(C)c1c2c(Cl)ccc1C ZINC000002331025 210391454 /nfs/dbraw/zinc/39/14/54/210391454.db2.gz NBYKNOCCWPQOIO-OAHLLOKOSA-N -1 3 366.830 1.780 50 0 FDAAHM CC(=O)Nc1ccc(C(=O)NCC[N-]S(=O)(=O)c2cccs2)cc1 ZINC000021682281 220363121 /nfs/dbraw/zinc/36/31/21/220363121.db2.gz LGJBOVUOILMOSY-UHFFFAOYSA-N -1 3 367.452 1.415 50 0 FDAAHM CN(CC1CCN(CCO)CC1)c1nc(N)nc2ccc(C(=O)[O-])cc21 ZINC000065454967 221219861 /nfs/dbraw/zinc/21/98/61/221219861.db2.gz DJYQUVMVDDTKOA-UHFFFAOYSA-N -1 3 359.430 1.051 50 0 FDAAHM C[C@@H](NS(=O)(=O)c1sc2c(c1C(=O)[O-])CCNC2)c1cccnc1 ZINC000067674814 221269582 /nfs/dbraw/zinc/26/95/82/221269582.db2.gz BMUZAVGMMBSRNA-SECBINFHSA-N -1 3 367.452 1.527 50 0 FDAAHM O=C([O-])c1c2c(sc1S(=O)(=O)NCc1nccs1)CNCC2 ZINC000067805018 221288982 /nfs/dbraw/zinc/28/89/82/221288982.db2.gz RXVXZRVQDIXMOT-UHFFFAOYSA-N -1 3 359.454 1.027 50 0 FDAAHM CC(=O)Nc1ccc(CN2CCC[C@H](Cn3cc(C(=O)[O-])nn3)C2)cc1 ZINC000067867030 221297253 /nfs/dbraw/zinc/29/72/53/221297253.db2.gz PRGDDJIMQIGRIA-HNNXBMFYSA-N -1 3 357.414 1.847 50 0 FDAAHM COc1ccc(C(=O)[C@@H]2CCCN(Cc3c[nH]c(=O)[n-]c3=O)C2)cc1OC ZINC000071746621 221358632 /nfs/dbraw/zinc/35/86/32/221358632.db2.gz DDPQZUKDYGRLRA-CYBMUJFWSA-N -1 3 373.409 1.175 50 0 FDAAHM CC[C@@H]1CN(Cc2c[nH]c(=O)[n-]c2=O)CCC(=O)N1Cc1ccccc1 ZINC000071763577 221371208 /nfs/dbraw/zinc/37/12/08/221371208.db2.gz NSEHRMUFRBXLJN-MRXNPFEDSA-N -1 3 356.426 1.076 50 0 FDAAHM COc1ccc(F)c(CN2C[C@H]3CN(C(=O)N(C)C)C[C@@]3(C(=O)[O-])C2)c1 ZINC000096137025 222041476 /nfs/dbraw/zinc/04/14/76/222041476.db2.gz IEOXKANWQBNJJN-UGSOOPFHSA-N -1 3 365.405 1.334 50 0 FDAAHM C[C@@H]([N-]S(=O)(=O)c1cccc(S(=O)(=O)NC2CC2)c1)c1ccco1 ZINC000097062443 222156096 /nfs/dbraw/zinc/15/60/96/222156096.db2.gz DFPJKWDKSHUUFV-LLVKDONJSA-N -1 3 370.452 1.760 50 0 FDAAHM O=C(c1ccc2c(c1)OCC(=O)N2)N1CCC[C@@H](c2cc(=O)[n-]cn2)C1 ZINC000097425707 222180322 /nfs/dbraw/zinc/18/03/22/222180322.db2.gz RDYGHIBURAQJKV-GFCCVEGCSA-N -1 3 354.366 1.121 50 0 FDAAHM O=C(C[C@@H]1NC(=O)c2ccccc21)N1CCC(c2cc(=O)[n-]cn2)CC1 ZINC000097570919 222192735 /nfs/dbraw/zinc/19/27/35/222192735.db2.gz WFEXTMGKJLGPKM-INIZCTEOSA-N -1 3 352.394 1.351 50 0 FDAAHM CN1Cc2ccccc2C[C@H]1C(=O)N1CCC(c2cc(=O)[n-]cn2)CC1 ZINC000097604165 222198210 /nfs/dbraw/zinc/19/82/10/222198210.db2.gz VMGBUJMURRQJIE-SFHVURJKSA-N -1 3 352.438 1.533 50 0 FDAAHM O=C(NC1CCN(Cc2ccccn2)CC1)c1cnc(C2CC2)[n-]c1=O ZINC000097660710 222204206 /nfs/dbraw/zinc/20/42/06/222204206.db2.gz CAEMMNKJTGDMEM-UHFFFAOYSA-N -1 3 353.426 1.437 50 0 FDAAHM COC(=O)Cc1cc(=O)n2nc(NCc3c(F)cccc3Cl)[n-]c2n1 ZINC000101483982 222276329 /nfs/dbraw/zinc/27/63/29/222276329.db2.gz MFWZABLUGNRFDU-UHFFFAOYSA-N -1 3 365.752 1.538 50 0 FDAAHM Cc1cc([C@H]2C[C@H]3CC[C@@H](C2)N3C(=O)Cc2c[nH]c(=O)[n-]c2=O)ccc1F ZINC000102701454 222305297 /nfs/dbraw/zinc/30/52/97/222305297.db2.gz LKVWMNZHKVQLTQ-RBVVOMGSSA-N -1 3 371.412 1.990 50 0 FDAAHM CC[C@@H]([N-]S(=O)(=O)N1CCc2ccccc2C1)[C@H](O)C(F)(F)F ZINC000332706497 259289314 /nfs/dbraw/zinc/28/93/14/259289314.db2.gz KJXAIYTYRLKNRU-OLZOCXBDSA-N -1 3 352.378 1.581 50 0 FDAAHM C[C@@]1([N-]S(=O)(=O)c2ccccc2C(F)(F)F)CCS(=O)(=O)C1 ZINC000007304254 263350649 /nfs/dbraw/zinc/35/06/49/263350649.db2.gz IOGULLZAZCNIOD-LLVKDONJSA-N -1 3 357.375 1.561 50 0 FDAAHM O=C(Cn1[n-]c(=O)c2ccccc2c1=O)Nc1nc2ccccc2s1 ZINC000002659117 518246295 /nfs/dbraw/zinc/24/62/95/518246295.db2.gz HALQZUMRZUQSTR-UHFFFAOYSA-N -1 3 352.375 1.938 50 0 FDAAHM O=C(CSc1nnc2c3ccccc3[nH]c2n1)[N-]C1=NC(=O)CS1 ZINC000002751178 518247874 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367.405 1.966 50 0 FDAAHM Cc1ccc(CNC(=O)CSc2nc3c(cnn3CCO)c(=O)[n-]2)cc1 ZINC000015881247 220170690 /nfs/dbraw/zinc/17/06/90/220170690.db2.gz YHANWTBNISIDQU-UHFFFAOYSA-N -1 3 373.438 1.241 50 0 FDAAHM CC[C@H](C)n1c(=O)[nH]c([O-])c([C@@H]2NCCc3c4ccccc4[nH]c32)c1=O ZINC000016611285 220188616 /nfs/dbraw/zinc/18/86/16/220188616.db2.gz KKMQIOYPICZRAF-QFYYESIMSA-N -1 3 354.410 1.930 50 0 biogenic FDAAHM CC[C@H](C)n1c([O-])c([C@@H]2NCCc3c4ccccc4[nH]c32)c(=O)[nH]c1=O ZINC000016611285 220188620 /nfs/dbraw/zinc/18/86/20/220188620.db2.gz KKMQIOYPICZRAF-QFYYESIMSA-N -1 3 354.410 1.930 50 0 biogenic FDAAHM COc1ccc([C@@H]2CC(=O)c3cnc4c(c(=O)[n-]c(=O)n4C)c3C2)cc1 ZINC000019821177 220300692 /nfs/dbraw/zinc/30/06/92/220300692.db2.gz QBFUACRCSHNJTA-NSHDSACASA-N -1 3 351.362 1.543 50 0 FDAAHM CCOCCCn1c2sc(C(=O)c3ccccc3)c(N)c2c(=O)[n-]c1=O ZINC000048311240 221006254 /nfs/dbraw/zinc/00/62/54/221006254.db2.gz FSIKQDNTFCYXTH-UHFFFAOYSA-N -1 3 373.434 1.991 50 0 FDAAHM COc1cccc(CNC(=O)CSc2nc3cc(C)[nH]c3c(=O)[n-]2)c1 ZINC000057521042 221090502 /nfs/dbraw/zinc/09/05/02/221090502.db2.gz NPAFZRIRQQIYGS-UHFFFAOYSA-N -1 3 358.423 1.977 50 0 FDAAHM COc1ccc(CNC(=O)CSc2nc3cc(C)[nH]c3c(=O)[n-]2)cc1 ZINC000057521037 221090821 /nfs/dbraw/zinc/09/08/21/221090821.db2.gz DOXXRMZTWDKYSM-UHFFFAOYSA-N -1 3 358.423 1.977 50 0 FDAAHM Cc1cccc(CNS(=O)(=O)c2sc3c(c2C(=O)[O-])CCNC3)n1 ZINC000067820757 221289940 /nfs/dbraw/zinc/28/99/40/221289940.db2.gz KJOYQAJFZIGUMD-UHFFFAOYSA-N -1 3 367.452 1.274 50 0 FDAAHM Cc1nc(CCNC(=O)C2=C(C)NC(=O)N[C@@H]2c2cccs2)cc(=O)[n-]1 ZINC000067769746 221283586 /nfs/dbraw/zinc/28/35/86/221283586.db2.gz RABYZUNNUANEOW-OAHLLOKOSA-N -1 3 373.438 1.127 50 0 FDAAHM CN1CCN2C[C@@H]([N-]S(=O)(=O)c3c(Cl)cccc3Cl)C[C@H]2C1 ZINC000067871548 221298230 /nfs/dbraw/zinc/29/82/30/221298230.db2.gz QRJSKKBFDXJEBU-QWRGUYRKSA-N -1 3 364.298 1.660 50 0 FDAAHM O=C(NCc1cccnc1Oc1ccc(F)cc1F)c1c[nH]c(=O)[n-]c1=O ZINC000067967783 221310306 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/nfs/dbraw/zinc/18/80/98/222188098.db2.gz LNRORAOZEHAURY-INIZCTEOSA-N -1 3 358.398 1.253 50 0 FDAAHM COc1ccc(OC)c(C2=NOC3=C([O-])N(c4ccccc4)C(=O)[C@@H]23)c1 ZINC000101507700 222276522 /nfs/dbraw/zinc/27/65/22/222276522.db2.gz JLFILQCWJJQEEM-DOTOQJQBSA-N -1 3 352.346 1.996 50 0 FDAAHM O=c1cc(CN2CC[C@@]3(C2)CCCN(CC2CCC2)C3=O)nc2[n-]cnn21 ZINC000101938704 222287260 /nfs/dbraw/zinc/28/72/60/222287260.db2.gz MZEBDLJNAZFFHE-LJQANCHMSA-N -1 3 370.457 1.032 50 0 FDAAHM CC[C@H]([N-]S(=O)(=O)N1CCc2ccccc2C1)[C@@H](O)C(F)(F)F ZINC000332707665 259289344 /nfs/dbraw/zinc/28/93/44/259289344.db2.gz KJXAIYTYRLKNRU-QWHCGFSZSA-N -1 3 352.378 1.581 50 0 FDAAHM Cc1cc(C)n2nc(C(=O)Nc3ccccc3[N-]S(C)(=O)=O)nc2n1 ZINC000024890799 263387752 /nfs/dbraw/zinc/38/77/52/263387752.db2.gz KNSQSTAKCRIOHT-UHFFFAOYSA-N -1 3 360.399 1.365 50 0 FDAAHM CC(C)C[C@H](N)C(=O)N1CCC(C(=O)N[C@@H](CC(C)C)C(=O)[O-])CC1 ZINC000002136455 518237622 /nfs/dbraw/zinc/23/76/22/518237622.db2.gz UWIUYTPBOQEPCK-GJZGRUSLSA-N -1 3 355.479 1.214 50 0 biogenic FDAAHM Cc1ccc(NC(=O)CC[N-]S(=O)(=O)c2cccc3nonc32)cc1 ZINC000003665273 518280431 /nfs/dbraw/zinc/28/04/31/518280431.db2.gz KRWNYOLUIKZHGB-UHFFFAOYSA-N -1 3 360.395 1.838 50 0 FDAAHM Nc1nc2c(c(=O)[n-]1)[C@@H](c1cc(Br)ccc1F)CC(=O)N2 ZINC000004944771 518322526 /nfs/dbraw/zinc/32/25/26/518322526.db2.gz CHFKANLEEOSYFE-SSDOTTSWSA-N -1 3 353.151 1.728 50 0 FDAAHM CCOC(=O)c1c(C)nc(=O)[n-]c1SCC(=O)N1CCCCCC1 ZINC000005251671 518336743 /nfs/dbraw/zinc/33/67/43/518336743.db2.gz MSCLENDWVONDTM-UHFFFAOYSA-N -1 3 353.444 1.750 50 0 FDAAHM CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)COC(=O)c1cc(=O)[n-]c(=O)[nH]1 ZINC000005788165 518355815 /nfs/dbraw/zinc/35/58/15/518355815.db2.gz PIKZNSMAQCVGNV-NTZNESFSSA-N -1 3 352.387 1.224 50 0 FDAAHM Cc1nn(CC(=O)N2NC=C[C@]2([O-])C(F)(F)F)c(C)c1Br ZINC000006526248 518375067 /nfs/dbraw/zinc/37/50/67/518375067.db2.gz JCKQXMXAOBRBGH-JTQLQIEISA-N -1 3 369.141 1.731 50 0 FDAAHM O=C([N-]N1C(=O)NC2(CCCCC2)C1=O)c1ccc2c(c1)NC(=O)CS2 ZINC000006590729 518378268 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