smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc([C@@H]2C/C(=C3\C(=O)NC(=O)N(c4ccc(Cl)cc4)C3=O)NN2)c(OC)c1 ZINC000013576001 132350887 /nfs/dbraw/zinc/35/08/87/132350887.db2.gz JURIYRWXWHGNFI-ROAZCBAYSA-N 0 2 442.859 2.433 50 0 IEAALN CCCCNC(=O)C[NH+]1CCN(c2cc(C(=O)[O-])c3cc(NC(=O)CC)ccc3n2)CC1 ZINC000033260741 520617155 /nfs/dbraw/zinc/61/71/55/520617155.db2.gz OAVGCXIDWWJWHW-UHFFFAOYSA-N 0 2 441.532 2.320 50 0 IEAALN COc1ccc([C@@H](C2Sc3nc(C)nn3C2=O)N2CCN(C(C)=O)CC2)c(OC)c1 ZINC000022627506 525214363 /nfs/dbraw/zinc/21/43/63/525214363.db2.gz DPNNEZITZTWOGD-KRWDZBQOSA-N 0 2 431.518 2.076 50 0 IEAALN CS(=O)(=O)Nc1nc2ccc(NC(=O)CN3C(=O)COc4ccccc43)cc2s1 ZINC000021883085 525229124 /nfs/dbraw/zinc/22/91/24/525229124.db2.gz NYZGAPUEQROEEX-UHFFFAOYSA-N 0 2 432.483 2.032 50 0 IEAALN O=C(Nc1nc2ccc(F)cc2s1)c1cc(S(=O)(=O)N2CCOCC2)ccc1O ZINC000012421815 527513863 /nfs/dbraw/zinc/51/38/63/527513863.db2.gz YUTXPYKQBZSZIG-UHFFFAOYSA-N 0 2 437.474 2.414 50 0 IEAALN COc1ccc2c(c1OC)C(=O)O[C@@H]2c1c(=O)[nH]c(=O)n(-c2ccc(Cl)cc2)c1O ZINC000002269675 555764127 /nfs/dbraw/zinc/76/41/27/555764127.db2.gz QDWRUVDTRCBFHT-HNNXBMFYSA-N 0 2 430.800 2.162 50 0 IEAALN O=C(C[C@H]1SC(N2CCCCC2)=NC1=O)Nc1cccc(C(=O)NC2=NCCS2)c1 ZINC000013117629 556470431 /nfs/dbraw/zinc/47/04/31/556470431.db2.gz BUPNDDMZNSEJTC-OAHLLOKOSA-N 0 2 445.570 2.332 50 0 IEAALN O=C(CC1SC(N2CCCCC2)=NC1=O)Nc1cccc(C(=O)NC2=NCCS2)c1 ZINC000013117629 556470434 /nfs/dbraw/zinc/47/04/34/556470434.db2.gz BUPNDDMZNSEJTC-OAHLLOKOSA-N 0 2 445.570 2.332 50 0 IEAALN COc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)Nc1cccc2cccnc21 ZINC000011858368 556663886 /nfs/dbraw/zinc/66/38/86/556663886.db2.gz XESFBTDQLUGQEG-UHFFFAOYSA-N 0 2 447.494 2.111 50 0 IEAALN COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(C)=C1C(=O)NC(=O)N(c2ccccc2)C1=O ZINC000020332297 557008385 /nfs/dbraw/zinc/00/83/85/557008385.db2.gz NKHQJQHABUHZFN-QIYXJHPLSA-N 0 2 446.463 2.399 50 0 IEAALN O=c1[nH]c(=S)[nH]c(O)c1[C@H](O)c1cc(Br)ccc1OCc1ccccc1 ZINC000000687984 557135581 /nfs/dbraw/zinc/13/55/81/557135581.db2.gz ARDPYYLRZPLEGK-OAHLLOKOSA-N 0 2 435.299 2.209 50 0 IEAALN COC(=O)c1ccc(S(=O)(=O)Nc2cnn(C[C@H]3COc4ccccc4O3)c2)cc1 ZINC000206847671 557166346 /nfs/dbraw/zinc/16/63/46/557166346.db2.gz RJKBGTWKICGLCU-INIZCTEOSA-N 0 2 429.454 2.311 50 0 IEAALN CCOc1ccc([C@H]2CC(c3c(O)[nH]c(=O)n(Cc4ccccc4)c3=O)=NN2C(C)=O)cc1 ZINC000101456338 557287133 /nfs/dbraw/zinc/28/71/33/557287133.db2.gz SVDQNTRCJVOVGP-HXUWFJFHSA-N 0 2 448.479 2.387 50 0 IEAALN CCOc1ccc([C@H]2CC(c3c(=O)[nH]c(=O)n(Cc4ccccc4)c3O)=NN2C(C)=O)cc1 ZINC000101456338 557287137 /nfs/dbraw/zinc/28/71/37/557287137.db2.gz SVDQNTRCJVOVGP-HXUWFJFHSA-N 0 2 448.479 2.387 50 0 IEAALN O=c1[nH]c(O)c(C2=NN[C@H](c3ccc(Br)cc3)C2)c(=O)n1Cc1ccccc1 ZINC000101762415 557297185 /nfs/dbraw/zinc/29/71/85/557297185.db2.gz OAUNVFPRUZMUOD-HNNXBMFYSA-N 0 2 441.285 2.492 50 0 IEAALN O=c1[nH]c(=O)n(Cc2ccccc2)c(O)c1C1=NN[C@H](c2ccc(Br)cc2)C1 ZINC000101762415 557297187 /nfs/dbraw/zinc/29/71/87/557297187.db2.gz OAUNVFPRUZMUOD-HNNXBMFYSA-N 0 2 441.285 2.492 50 0 IEAALN Cn1c2cc(NS(=O)(=O)c3cccs3)c(N3CCCCC3)cc2n(C)c(=O)c1=O ZINC000102488103 557331620 /nfs/dbraw/zinc/33/16/20/557331620.db2.gz ZINURACQURVBOW-UHFFFAOYSA-N 0 2 434.543 2.090 50 0 IEAALN CCc1nnc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3cccnc3)cc2)s1 ZINC000002194103 562926182 /nfs/dbraw/zinc/92/61/82/562926182.db2.gz MPANIRVTAUXCNI-UHFFFAOYSA-N 0 2 448.555 2.423 50 0 IEAALN Cc1nn(-c2ccccc2)c2[nH]cc(C(=O)N3CCN(C(=O)c4ccco4)CC3)c(=O)c12 ZINC000015391738 568761651 /nfs/dbraw/zinc/76/16/51/568761651.db2.gz KBKSOOFWMGRZTM-UHFFFAOYSA-N 0 2 431.452 2.213 50 0 IEAALN COc1cccc(-n2c(=O)c([C@H]3[NH2+]CCc4cc(OC)c(OC)cc43)c([O-])[nH]c2=S)c1 ZINC000001252845 568775080 /nfs/dbraw/zinc/77/50/80/568775080.db2.gz QXOOLLDZRIVZJF-IBGZPJMESA-N 0 2 441.509 2.488 50 0 IEAALN COc1ccc(N2CCCS2(=O)=O)cc1NS(=O)(=O)c1cc(C)ccc1OC ZINC000015780557 568825373 /nfs/dbraw/zinc/82/53/73/568825373.db2.gz ZOTFRPMYSXENCN-UHFFFAOYSA-N 0 2 426.516 2.353 50 0 IEAALN CCC(=O)N1N=C(c2c(O)[nH]c(=S)n(C)c2=O)C[C@@H]1c1ccc(OC)c(OC)c1OC ZINC000015834893 568843324 /nfs/dbraw/zinc/84/33/24/568843324.db2.gz CJPLZRIRJGPTPG-GFCCVEGCSA-N 0 2 448.501 2.262 50 0 IEAALN CCC(=O)N1N=C(c2c(=O)[nH]c(=S)n(C)c2O)C[C@@H]1c1ccc(OC)c(OC)c1OC ZINC000015834893 568843326 /nfs/dbraw/zinc/84/33/26/568843326.db2.gz CJPLZRIRJGPTPG-GFCCVEGCSA-N 0 2 448.501 2.262 50 0 IEAALN N=C1NC(=O)C(CC(=O)Nc2ccc(C(=O)OCC(=O)c3ccc(F)cc3)cc2)S1 ZINC000017096417 569173146 /nfs/dbraw/zinc/17/31/46/569173146.db2.gz YZJQRUFPUAURMV-MRXNPFEDSA-N 0 2 429.429 2.360 50 0 IEAALN N=C1NC(=O)[C@@H](CC(=O)Nc2ccc(C(=O)OCC(=O)c3ccc(F)cc3)cc2)S1 ZINC000017096417 569173147 /nfs/dbraw/zinc/17/31/47/569173147.db2.gz YZJQRUFPUAURMV-MRXNPFEDSA-N 0 2 429.429 2.360 50 0 IEAALN O=S(=O)(Nc1c[nH]nc1-c1ccccn1)c1ccc(S(=O)(=O)N2CCCCC2)cc1 ZINC000095431426 569366331 /nfs/dbraw/zinc/36/63/31/569366331.db2.gz XQLQVJBZZSWSDS-UHFFFAOYSA-N 0 2 447.542 2.447 50 0 IEAALN O=S(=O)(Cc1noc2ccccc12)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1 ZINC000096124206 569385493 /nfs/dbraw/zinc/38/54/93/569385493.db2.gz KJXVWWNLWSTCIQ-UHFFFAOYSA-N 0 2 445.482 2.361 50 0 IEAALN COc1ccc(N(Cc2nn3c(nc(C)cc3=O)[nH]2)S(=O)(=O)c2ccccc2)cc1 ZINC000021796123 569400730 /nfs/dbraw/zinc/40/07/30/569400730.db2.gz YFUJALXPANJGIW-UHFFFAOYSA-N 0 2 425.470 2.130 50 0 IEAALN O=S(=O)(Nc1nc2ccc(S(=O)(=O)N3CCOCC3)cc2s1)c1ccccc1 ZINC000002694920 569417300 /nfs/dbraw/zinc/41/73/00/569417300.db2.gz VKWRVYZQXKIUAN-UHFFFAOYSA-N 0 2 439.540 2.118 50 0 IEAALN Cn1c2ccccc2c(CC(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)c1C(=O)[O-] ZINC000003660307 569455872 /nfs/dbraw/zinc/45/58/72/569455872.db2.gz HDZLBIYAQNZSJS-UHFFFAOYSA-N 0 2 435.480 2.492 50 0 IEAALN COc1ccc2[nH]c3c(c2c1)CC[NH2+][C@@H]3c1c([O-])nc(O)n(-c2ccccc2OC)c1=O ZINC000009014040 569496633 /nfs/dbraw/zinc/49/66/33/569496633.db2.gz JKQFUBAPTJKCEZ-HXUWFJFHSA-N 0 2 434.452 2.377 50 0 biogenic IEAALN COCCNC(=O)c1c[nH]c2ccc(S(=O)(=O)Nc3cccc(SC)c3)cc2c1=O ZINC000009680175 569560015 /nfs/dbraw/zinc/56/00/15/569560015.db2.gz JACKGUVVGITKOV-UHFFFAOYSA-N 0 2 447.538 2.427 50 0 IEAALN COCCNC(=O)c1cnc2ccc(S(=O)(=O)Nc3cccc(SC)c3)cc2c1O ZINC000009680175 569560016 /nfs/dbraw/zinc/56/00/16/569560016.db2.gz JACKGUVVGITKOV-UHFFFAOYSA-N 0 2 447.538 2.427 50 0 IEAALN Cc1ccccc1S(=O)(=O)Nc1nc2ccccc2nc1N1CCC(C(N)=O)CC1 ZINC000003428714 132265403 /nfs/dbraw/zinc/26/54/03/132265403.db2.gz WSVXZZMICBJGOW-UHFFFAOYSA-N 0 2 425.514 2.441 50 0 IEAALN O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)/C1=C1/C[C@H](c2ccc3c(c2)OCO3)NN1 ZINC000009348382 132314098 /nfs/dbraw/zinc/31/40/98/132314098.db2.gz OYYJVRXXXKTNCU-CLBVAXQTSA-N 0 2 426.816 2.145 50 0 IEAALN CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=O)c4c(C)noc4C)CC3)cc21 ZINC000009723115 132327658 /nfs/dbraw/zinc/32/76/58/132327658.db2.gz WUYDMOOZCHPPNZ-UHFFFAOYSA-N 0 2 442.447 2.426 50 0 IEAALN C[C@@H]1Oc2ccccc2N(CC(=O)Nc2ccc3nc(NS(C)(=O)=O)sc3c2)C1=O ZINC000021883095 525614619 /nfs/dbraw/zinc/61/46/19/525614619.db2.gz MSLYGNYFHPBFRL-NSHDSACASA-N 0 2 446.510 2.420 50 0 IEAALN O=S(=O)(Nc1ccn(-c2ccccc2)n1)c1ccc(S(=O)(=O)N2CCCC2)cc1 ZINC000012771907 527255311 /nfs/dbraw/zinc/25/53/11/527255311.db2.gz DJTHVVZEFCKHKQ-UHFFFAOYSA-N 0 2 432.527 2.458 50 0 IEAALN COc1cc(NS(=O)(=O)c2ccc(NC(=O)Cc3ccccc3)cc2)nc(OC)n1 ZINC000000671528 555531694 /nfs/dbraw/zinc/53/16/94/555531694.db2.gz BBTYOQQHTGLAOF-UHFFFAOYSA-N 0 2 428.470 2.476 50 0 IEAALN O=C(CS(=O)(=O)c1ccccc1)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC000006089014 556075994 /nfs/dbraw/zinc/07/59/94/556075994.db2.gz LRCPPSVQHHIGHS-UHFFFAOYSA-N 0 2 437.524 2.356 50 0 IEAALN CC(=O)Nc1ccc(S(=O)(=O)Nc2nc(CC(=O)N3CCSCC3)cs2)cc1 ZINC000013691710 556281127 /nfs/dbraw/zinc/28/11/27/556281127.db2.gz KGFLCUYTHAPVNN-UHFFFAOYSA-N 0 2 440.572 2.020 50 0 IEAALN Cc1cc(NS(=O)(=O)c2ccc(NC(=O)C(=O)NC3Cc4ccccc4C3)cc2)no1 ZINC000013693187 556282624 /nfs/dbraw/zinc/28/26/24/556282624.db2.gz VXUIMUAQPKBLCV-UHFFFAOYSA-N 0 2 440.481 2.006 50 0 IEAALN Cc1n[nH]c(C)c1S(=O)(=O)Nc1cc(-c2ccc(C)cc2)nn1[C@@H]1CCS(=O)(=O)C1 ZINC000011795944 556657074 /nfs/dbraw/zinc/65/70/74/556657074.db2.gz SAFDZMLHIHHXHB-MRXNPFEDSA-N 0 2 449.558 2.359 50 0 IEAALN Cc1noc(C)c1S(=O)(=O)Nc1cc(-c2ccccc2)nn1[C@@H]1CCS(=O)(=O)C1 ZINC000011795936 556657208 /nfs/dbraw/zinc/65/72/08/556657208.db2.gz KLCLQTLAMNDMAT-OAHLLOKOSA-N 0 2 436.515 2.315 50 0 IEAALN CCCNC(=O)C[NH+]1CCN(c2cc(C(=O)[O-])c3cc(NC(=O)CCC)ccc3n2)CC1 ZINC000033260617 556897311 /nfs/dbraw/zinc/89/73/11/556897311.db2.gz MCMUREVVUZMQRH-UHFFFAOYSA-N 0 2 441.532 2.320 50 0 IEAALN CCCNC(=O)C[NH+]1CCN(c2cc(C(=O)[O-])c3cc(NC(=O)C(C)C)ccc3n2)CC1 ZINC000033260670 556897401 /nfs/dbraw/zinc/89/74/01/556897401.db2.gz XRMZGDWBIVVREN-UHFFFAOYSA-N 0 2 441.532 2.176 50 0 IEAALN COc1ccccc1[C@@H]1CC(c2c(O)[nH]c(=O)n(C3CCCCC3)c2=O)=NN1C(C)=O ZINC000101456791 557287274 /nfs/dbraw/zinc/28/72/74/557287274.db2.gz GIPGWZUWNIOEQT-KRWDZBQOSA-N 0 2 426.473 2.454 50 0 IEAALN COc1ccccc1[C@@H]1CC(c2c(=O)[nH]c(=O)n(C3CCCCC3)c2O)=NN1C(C)=O ZINC000101456791 557287275 /nfs/dbraw/zinc/28/72/75/557287275.db2.gz GIPGWZUWNIOEQT-KRWDZBQOSA-N 0 2 426.473 2.454 50 0 IEAALN CCC(=O)N1N=C(c2c(O)n(C)c(=S)n(C)c2=O)C[C@@H]1c1cc(OC)ccc1OC ZINC000101494715 557288531 /nfs/dbraw/zinc/28/85/31/557288531.db2.gz MEBLTNOIAXATGZ-CQSZACIVSA-N 0 2 432.502 2.264 50 0 IEAALN COc1ccc(OC)c([C@@H]2CC(c3c(=O)[nH]c(=O)n(-c4cccc(Cl)c4)c3O)=NN2)c1 ZINC000101763091 557297605 /nfs/dbraw/zinc/29/76/05/557297605.db2.gz GHLCFEDGRJLZQN-HNNXBMFYSA-N 0 2 442.859 2.341 50 0 IEAALN COc1cc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3ccco3)cc2)ncn1 ZINC000002371503 562927180 /nfs/dbraw/zinc/92/71/80/562927180.db2.gz IJXVMESYMSVXMF-UHFFFAOYSA-N 0 2 433.471 2.006 50 0 IEAALN COCCn1c(=O)c2ccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)cc2[nH]c1=S ZINC000003051743 562932318 /nfs/dbraw/zinc/93/23/18/562932318.db2.gz OIVBSYHOGNWSHN-UHFFFAOYSA-N 0 2 442.516 2.433 50 0 IEAALN COC(=O)c1cc(S(=O)(=O)Nc2ccc(C(N)=O)cc2)c(F)cc1Br ZINC000083891638 568784967 /nfs/dbraw/zinc/78/49/67/568784967.db2.gz FROLTXGUICDLSH-UHFFFAOYSA-N 0 2 431.239 2.275 50 0 IEAALN CCOC(=O)C(C)(C)n1cc(NS(=O)(=O)c2ccc3c(c2)C[C@H](C)N3C(C)=O)cn1 ZINC000084791159 568801551 /nfs/dbraw/zinc/80/15/51/568801551.db2.gz TWNMNPZHHPJKBX-ZDUSSCGKSA-N 0 2 434.518 2.280 50 0 IEAALN CC(C)n1c(=O)oc2cc(S(=O)(=O)N3CCN(C(=O)c4cccc(F)c4)CC3)ccc21 ZINC000065075922 569099109 /nfs/dbraw/zinc/09/91/09/569099109.db2.gz XBKFGELAFLAGEN-UHFFFAOYSA-N 0 2 447.488 2.461 50 0 IEAALN N=C1NC(=O)C(CC(=O)Nc2ccc(C(=O)OCC(=O)c3ccc(F)cc3)cc2)S1 ZINC000017096416 569173144 /nfs/dbraw/zinc/17/31/44/569173144.db2.gz YZJQRUFPUAURMV-INIZCTEOSA-N 0 2 429.429 2.360 50 0 IEAALN N=C1NC(=O)[C@H](CC(=O)Nc2ccc(C(=O)OCC(=O)c3ccc(F)cc3)cc2)S1 ZINC000017096416 569173145 /nfs/dbraw/zinc/17/31/45/569173145.db2.gz YZJQRUFPUAURMV-INIZCTEOSA-N 0 2 429.429 2.360 50 0 IEAALN CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)N2CCC[C@H](C3N=NC(=O)O3)C2)c1 ZINC000328590294 569316812 /nfs/dbraw/zinc/31/68/12/569316812.db2.gz DANBCOZSIWIDHG-LBPRGKRZSA-N 0 2 442.925 2.479 50 0 IEAALN CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)N2CCC[C@@H](C3N=NC(=O)O3)C2)c1 ZINC000328590293 569316860 /nfs/dbraw/zinc/31/68/60/569316860.db2.gz DANBCOZSIWIDHG-GFCCVEGCSA-N 0 2 442.925 2.479 50 0 IEAALN COC(=O)C[C@@H](c1cc2c(c(OC)c1)OCO2)c1c(O)nc2ccc(Cl)cn2c1=O ZINC000096113719 569382533 /nfs/dbraw/zinc/38/25/33/569382533.db2.gz STUQTWAGPQCBNK-LBPRGKRZSA-N 0 2 432.816 2.486 50 0 biogenic IEAALN O=S(=O)(Nc1nc2ccccc2nc1N1CCOCC1)c1ccc2c(c1)OCCO2 ZINC000009664437 569557433 /nfs/dbraw/zinc/55/74/33/569557433.db2.gz SIBMXYCSXOHGDK-UHFFFAOYSA-N 0 2 428.470 2.038 50 0 IEAALN O=C(C[C@@H]1SC(N2CCCC2)=NC1=O)Nc1ccc(C(=O)NCc2ccccn2)cc1 ZINC000010034875 569577383 /nfs/dbraw/zinc/57/73/83/569577383.db2.gz YIWFOBSDRFUSRD-SFHVURJKSA-N 0 2 437.525 2.434 50 0 IEAALN O=C(CC1SC(N2CCCC2)=NC1=O)Nc1ccc(C(=O)NCc2ccccn2)cc1 ZINC000010034875 569577384 /nfs/dbraw/zinc/57/73/84/569577384.db2.gz YIWFOBSDRFUSRD-SFHVURJKSA-N 0 2 437.525 2.434 50 0 IEAALN NC(=O)c1nc(-c2cc(Br)ccc2O)nc2c1[nH]c(=O)n2-c1ccccc1F ZINC000010187991 569578757 /nfs/dbraw/zinc/57/87/57/569578757.db2.gz SJTUTSUJWTXJTC-UHFFFAOYSA-N 0 2 444.220 2.482 50 0 IEAALN CCOc1ccc([C@@H](C2Sc3nc(C)nn3C2=O)N2CCN(C(C)=O)CC2)cc1OC ZINC000022627522 521231353 /nfs/dbraw/zinc/23/13/53/521231353.db2.gz AKANXOFRHVNPGA-SFHVURJKSA-N 0 2 445.545 2.466 50 0 IEAALN COc1ccc(CNC(=O)C[N@@H+]2CCc3cc(OC)c(OC)cc3[C@@H]2CC(=O)[O-])cc1 ZINC000021642930 524051318 /nfs/dbraw/zinc/05/13/18/524051318.db2.gz VEHMDJDHOBPKTO-IBGZPJMESA-N 0 2 428.485 2.403 50 0 IEAALN COc1ccc(CNC(=O)C[N@H+]2CCc3cc(OC)c(OC)cc3[C@@H]2CC(=O)[O-])cc1 ZINC000021642930 524051320 /nfs/dbraw/zinc/05/13/20/524051320.db2.gz VEHMDJDHOBPKTO-IBGZPJMESA-N 0 2 428.485 2.403 50 0 IEAALN COc1ccc(C[NH2+]Cc2cc(C(C)C)no2)c(OC[C@@H](O)CN2CC[NH+](C)CC2)c1 ZINC000020539010 524072385 /nfs/dbraw/zinc/07/23/85/524072385.db2.gz CMLHZWHICCJQDQ-IBGZPJMESA-N 0 2 432.565 2.084 50 0 IEAALN Cc1nc2sccc2c(=O)n1NC(=O)c1cc(S(=O)(=O)N(C)C)ccc1Cl 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CCCCn1c(=O)[nH]c(=O)c(C2=NN(C(=O)CC)[C@H](c3ccc(OC)cc3OC)C2)c1O ZINC000101764869 557298243 /nfs/dbraw/zinc/29/82/43/557298243.db2.gz LIARJUDVYIYNTE-INIZCTEOSA-N 0 2 444.488 2.147 50 0 IEAALN O=C(CSc1n[nH]c(=O)[nH]c1=O)Nc1ccc(Br)cc1Br ZINC000003261361 562933479 /nfs/dbraw/zinc/93/34/79/562933479.db2.gz ZMWXVQNXAOMEIK-UHFFFAOYSA-N 0 2 436.085 2.126 50 0 IEAALN COC(=O)c1c(NC(=O)c2nn(C)c3c2Cc2cc(OC)c(OC)cc2-3)c(C)nn1C ZINC000032106525 568781283 /nfs/dbraw/zinc/78/12/83/568781283.db2.gz OUQPWCQGNYVTQC-UHFFFAOYSA-N 0 2 425.445 2.089 50 0 IEAALN O=C(Oc1ccc(-n2cnnn2)cc1)c1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC000084392545 568797623 /nfs/dbraw/zinc/79/76/23/568797623.db2.gz OQCIILSPRPDTNR-UHFFFAOYSA-N 0 2 428.455 2.139 50 0 IEAALN Cc1c(C)[n+]([O-])c([C@H](c2ccco2)c2c(O)n(C)c(=O)n(C)c2=O)n1Cc1ccccc1 ZINC000524735130 569127978 /nfs/dbraw/zinc/12/79/78/569127978.db2.gz XSDSXBYTCWGADT-GOSISDBHSA-N 0 2 436.468 2.178 50 0 IEAALN Cn1cc(NS(=O)(=O)c2cc3[nH]c(=O)[nH]c3cc2Br)c(C(F)(F)F)n1 ZINC000095939642 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CC(C)NC(=O)C[NH+]1CCN(c2ccc(C(=O)[O-])cc2NC(=O)c2ccc(F)cc2)CC1 ZINC000032946759 557034294 /nfs/dbraw/zinc/03/42/94/557034294.db2.gz SXLOMDGMGSWNKF-UHFFFAOYSA-N 0 2 442.491 2.423 50 0 IEAALN S=c1[n-]c2ccc(Nc3nc(N4CCOCC4)[nH+]c(N4CCOCC4)n3)cc2s1 ZINC000085413369 557101600 /nfs/dbraw/zinc/10/16/00/557101600.db2.gz JBIZFGHVHSMEPK-UHFFFAOYSA-N 0 2 431.547 2.187 50 0 IEAALN COC(=O)c1sccc1S(=O)(=O)Nc1cc(N2CCCS2(=O)=O)ccc1C ZINC000049504094 557114149 /nfs/dbraw/zinc/11/41/49/557114149.db2.gz XTJLBIJUAAKZCL-UHFFFAOYSA-N 0 2 430.529 2.184 50 0 IEAALN COCCNC(Nc1ccccc1Cl)=C1C(=O)NC(=O)N(c2ccc(OC)cc2)C1=O ZINC000016957651 557159138 /nfs/dbraw/zinc/15/91/38/557159138.db2.gz JCQAANPUGWMDMN-ZCXUNETKSA-N 0 2 444.875 2.491 50 0 IEAALN CC(Nc1c(C)n(C)n(-c2ccccc2)c1=O)=C1C(=O)NC(=O)N(c2ccccc2)C1=O ZINC000101087795 557236810 /nfs/dbraw/zinc/23/68/10/557236810.db2.gz IBJQCOOBQPDYLJ-NBVRZTHBSA-N 0 2 431.452 2.453 50 0 IEAALN COc1ccccc1[C@H]1CC(c2c(O)[nH]c(=O)n(C3CCCCC3)c2=O)=NN1C(C)=O ZINC000101456794 557287229 /nfs/dbraw/zinc/28/72/29/557287229.db2.gz GIPGWZUWNIOEQT-QGZVFWFLSA-N 0 2 426.473 2.454 50 0 IEAALN COc1ccccc1[C@H]1CC(c2c(=O)[nH]c(=O)n(C3CCCCC3)c2O)=NN1C(C)=O ZINC000101456794 557287231 /nfs/dbraw/zinc/28/72/31/557287231.db2.gz GIPGWZUWNIOEQT-QGZVFWFLSA-N 0 2 426.473 2.454 50 0 IEAALN CCCCn1c(=O)[nH]c(O)c(C2=NN(C(=O)CC)[C@@H](c3ccc(OC)cc3OC)C2)c1=O ZINC000101764873 557298329 /nfs/dbraw/zinc/29/83/29/557298329.db2.gz LIARJUDVYIYNTE-MRXNPFEDSA-N 0 2 444.488 2.147 50 0 IEAALN CCCCn1c(=O)[nH]c(=O)c(C2=NN(C(=O)CC)[C@@H](c3ccc(OC)cc3OC)C2)c1O ZINC000101764873 557298332 /nfs/dbraw/zinc/29/83/32/557298332.db2.gz LIARJUDVYIYNTE-MRXNPFEDSA-N 0 2 444.488 2.147 50 0 IEAALN NC(=O)CSc1ccccc1NS(=O)(=O)c1ccccc1S(=O)(=O)C(F)F ZINC000225401201 557718748 /nfs/dbraw/zinc/71/87/48/557718748.db2.gz HBYUZTWITBHSHM-UHFFFAOYSA-N 0 2 436.483 2.061 50 0 IEAALN CCOC(=O)c1ccccc1NS(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 ZINC000003581368 562936510 /nfs/dbraw/zinc/93/65/10/562936510.db2.gz 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COc1cc(NS(=O)(=O)CCNS(=O)(=O)c2ccccc2)c(OC)cc1Cl ZINC000079103151 569325676 /nfs/dbraw/zinc/32/56/76/569325676.db2.gz FDCVBFDFGCKNCS-UHFFFAOYSA-N 0 2 434.923 2.077 50 0 IEAALN Cc1cc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3nncs3)cc2)cnc1Cl ZINC000095445367 569367210 /nfs/dbraw/zinc/36/72/10/569367210.db2.gz GKIOSNIFMNGOBA-UHFFFAOYSA-N 0 2 445.935 2.497 50 0 IEAALN O=C(NCc1ccccn1)c1ccc2c(c1)[nH]c(=S)n(CCCN1CCCC1=O)c2=O ZINC000008662208 569469907 /nfs/dbraw/zinc/46/99/07/569469907.db2.gz DVOXQWCUHHQCQX-UHFFFAOYSA-N 0 2 437.525 2.397 50 0 IEAALN O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1ccc(-n2cnnn2)cc1 ZINC000008777795 569475447 /nfs/dbraw/zinc/47/54/47/569475447.db2.gz PSFXUJUBCNVHJW-UHFFFAOYSA-N 0 2 427.471 2.172 50 0 IEAALN CCOC(=O)N1CCN(C(=O)c2sc(NS(=O)(=O)c3ccccc3)nc2C)CC1 ZINC000008977580 569493047 /nfs/dbraw/zinc/49/30/47/569493047.db2.gz QLJBHJWZKLULJF-UHFFFAOYSA-N 0 2 438.531 2.167 50 0 IEAALN COc1ccc(-c2onc(C)c2C)cc1S(=O)(=O)Nc1ccc(S(N)(=O)=O)cc1 ZINC000009228278 569513573 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COc1ccccc1Cn1c(=O)c2ccc(C(=O)NCC(OC)OC)cc2[nH]c1=S ZINC000003043923 562932110 /nfs/dbraw/zinc/93/21/10/562932110.db2.gz ZXZOUQPOITXANE-UHFFFAOYSA-N 0 2 429.498 2.091 50 0 IEAALN O=C(COC(=O)CC1SC(N2CCCC2)=NC1=O)Nc1ccc(Br)cc1 ZINC000009129175 562967651 /nfs/dbraw/zinc/96/76/51/562967651.db2.gz AMZUEMLWPJANOU-ZDUSSCGKSA-N 0 2 440.319 2.415 50 0 IEAALN O=C(COC(=O)C[C@@H]1SC(N2CCCC2)=NC1=O)Nc1ccc(Br)cc1 ZINC000009129175 562967649 /nfs/dbraw/zinc/96/76/49/562967649.db2.gz AMZUEMLWPJANOU-ZDUSSCGKSA-N 0 2 440.319 2.415 50 0 IEAALN O=C(NCc1ccc(-n2cncn2)cc1)c1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC000084403181 568797836 /nfs/dbraw/zinc/79/78/36/568797836.db2.gz BHKFDVHUJVOAEW-UHFFFAOYSA-N 0 2 440.510 2.455 50 0 IEAALN CCC(=O)N1N=C(c2c(O)[nH]c(=S)n(C)c2=O)C[C@H]1c1ccc(OC)c(OC)c1OC ZINC000015834896 568843389 /nfs/dbraw/zinc/84/33/89/568843389.db2.gz CJPLZRIRJGPTPG-LBPRGKRZSA-N 0 2 448.501 2.262 50 0 IEAALN CCC(=O)N1N=C(c2c(=O)[nH]c(=S)n(C)c2O)C[C@H]1c1ccc(OC)c(OC)c1OC ZINC000015834896 568843390 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ZINC000014230171 569158190 /nfs/dbraw/zinc/15/81/90/569158190.db2.gz SSHRIQROCCLOOM-UHFFFAOYSA-N 0 2 433.511 2.057 50 0 IEAALN CS(=O)(=O)c1ccc2nc(NS(=O)(=O)c3ccc4c(c3)OCCO4)sc2c1 ZINC000027756898 569296933 /nfs/dbraw/zinc/29/69/33/569296933.db2.gz IUUQYDQXNCSTGP-UHFFFAOYSA-N 0 2 426.497 2.272 50 0 IEAALN COc1cc(F)c(S(=O)(=O)Nc2cc(C(N)=O)ccc2-n2cc(C)cn2)cc1OC ZINC000095460457 569369596 /nfs/dbraw/zinc/36/95/96/569369596.db2.gz BAPHZGXMOXUVPF-UHFFFAOYSA-N 0 2 434.449 2.237 50 0 IEAALN O=C(C[C@@H]1SC(N2CCCC2)=NC1=O)Nc1ccc(C(=O)NCC(F)(F)F)cc1 ZINC000057681513 569440900 /nfs/dbraw/zinc/44/09/00/569440900.db2.gz VJKIAVIEOOGBJX-ZDUSSCGKSA-N 0 2 428.436 2.401 50 0 IEAALN O=C(CC1SC(N2CCCC2)=NC1=O)Nc1ccc(C(=O)NCC(F)(F)F)cc1 ZINC000057681513 569440901 /nfs/dbraw/zinc/44/09/01/569440901.db2.gz VJKIAVIEOOGBJX-ZDUSSCGKSA-N 0 2 428.436 2.401 50 0 IEAALN O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)/C1=C1/C[C@@H](c2ccc3c(c2)OCO3)NN1 ZINC000013572999 132350776 /nfs/dbraw/zinc/35/07/76/132350776.db2.gz 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O=C(CCn1c(=O)c2cc3c(cc2[nH]c1=S)OCO3)NCc1ccc2c(c1)OCO2 ZINC000002975345 556153123 /nfs/dbraw/zinc/15/31/23/556153123.db2.gz NSPWPGIBOCGCTA-UHFFFAOYSA-N 0 2 427.438 2.223 50 0 IEAALN O=C(NCCN1CCOCC1)C1(c2ccc(NS(=O)(=O)c3ccccc3F)cc2)CC1 ZINC000033115501 556555551 /nfs/dbraw/zinc/55/55/51/556555551.db2.gz AENDIDCAYXHRRW-UHFFFAOYSA-N 0 2 447.532 2.107 50 0 IEAALN CCCCC(=O)Nc1ccc2nc(N3CC[NH+](CC(=O)N(C)C)CC3)cc(C(=O)[O-])c2c1 ZINC000033260691 556897322 /nfs/dbraw/zinc/89/73/22/556897322.db2.gz YGARZALLISKPCE-UHFFFAOYSA-N 0 2 441.532 2.272 50 0 IEAALN CC(C)NC(=O)C[NH+]1CCN(c2cc(C(=O)[O-])c3cc(NC(=O)C(C)C)ccc3n2)CC1 ZINC000033260668 556897445 /nfs/dbraw/zinc/89/74/45/556897445.db2.gz OTYXQSHEHKPWEM-UHFFFAOYSA-N 0 2 441.532 2.174 50 0 IEAALN Cc1nnc(SCC(=O)Nc2cccc(S(=O)(=O)N3CCCCCC3)c2)[nH]c1=O ZINC000024754711 557162975 /nfs/dbraw/zinc/16/29/75/557162975.db2.gz VQZCNJMOHUAXOA-UHFFFAOYSA-N 0 2 437.547 2.181 50 0 IEAALN Cc1c(C(=O)NN2C(=O)NC3(CCCCC3)C2=O)sc2nc3n(c(=O)c12)CCCCC3 ZINC000025989449 557231688 /nfs/dbraw/zinc/23/16/88/557231688.db2.gz OWICKHKKOXOWFN-UHFFFAOYSA-N 0 2 443.529 2.392 50 0 IEAALN CCC(=O)N1N=C(c2c(O)[nH]c(=S)n(C)c2=O)C[C@@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000101495079 557289047 /nfs/dbraw/zinc/28/90/47/557289047.db2.gz OOJMQISROHXJEP-GFCCVEGCSA-N 0 2 448.501 2.262 50 0 IEAALN CCC(=O)N1N=C(c2c(=O)[nH]c(=S)n(C)c2O)C[C@@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000101495079 557289048 /nfs/dbraw/zinc/28/90/48/557289048.db2.gz OOJMQISROHXJEP-GFCCVEGCSA-N 0 2 448.501 2.262 50 0 IEAALN COc1ccc([C@@H]2CC(c3c(=O)[nH]c(=O)n(-c4ccc(Cl)cc4)c3O)=NN2)c(OC)c1 ZINC000101762664 557297441 /nfs/dbraw/zinc/29/74/41/557297441.db2.gz GQXACZJAGKLKGM-HNNXBMFYSA-N 0 2 442.859 2.341 50 0 IEAALN COCCCn1c(=O)c2ccc(Cl)cc2nc1SCc1cc(=O)n2nc[nH]c2n1 ZINC000101891401 557306008 /nfs/dbraw/zinc/30/60/08/557306008.db2.gz HYAOIEMBBGGHBZ-UHFFFAOYSA-N 0 2 432.893 2.110 50 0 IEAALN COC(=O)c1cc(S(=O)(=O)Nc2ccc(F)cn2)ccc1I ZINC000095466404 557315941 /nfs/dbraw/zinc/31/59/41/557315941.db2.gz YPXDPNVTHSJVRY-UHFFFAOYSA-N 0 2 436.202 2.413 50 0 IEAALN Cc1cccc(C(=O)N2CCN(Cc3cc(=O)n4nc(-c5ccccc5)[nH]c4n3)CC2)c1 ZINC000102621600 557359661 /nfs/dbraw/zinc/35/96/61/557359661.db2.gz WMADNMNTUMGKEN-UHFFFAOYSA-N 0 2 428.496 2.351 50 0 IEAALN CS(=O)(=O)c1ccc(-c2nnc(CCC(=O)NCc3ccc(F)cc3)c(=O)[nH]2)cc1 ZINC000034768689 568737926 /nfs/dbraw/zinc/73/79/26/568737926.db2.gz VTXRYSHMVBBZSQ-UHFFFAOYSA-N 0 2 430.461 2.036 50 0 IEAALN COc1cc2c(cc1OC)[C@H](c1c(=O)[nH]c(=O)n(-c3cccc(Cl)c3)c1[O-])[NH2+]CC2 ZINC000002137379 569185216 /nfs/dbraw/zinc/18/52/16/569185216.db2.gz HVNWKOJCMPRHMS-GOSISDBHSA-N 0 2 429.860 2.137 50 0 biogenic IEAALN CC(=O)c1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3nncs3)cc2)cc1 ZINC000095445368 569367084 /nfs/dbraw/zinc/36/70/84/569367084.db2.gz PXCRVJSLWCSUIB-UHFFFAOYSA-N 0 2 438.512 2.342 50 0 IEAALN O=S(=O)(Nc1nncs1)c1ccc(NS(=O)(=O)c2ccc(F)c(F)c2)cc1 ZINC000095445373 569367150 /nfs/dbraw/zinc/36/71/50/569367150.db2.gz VVHPSAZYHJFQAR-UHFFFAOYSA-N 0 2 432.455 2.418 50 0 IEAALN O=C(NCc1ccco1)c1ccc2c(c1)[nH]c(=S)n(CCCN1CCCC1=O)c2=O ZINC000002970722 569433408 /nfs/dbraw/zinc/43/34/08/569433408.db2.gz QUFDMVBOHDAZAR-UHFFFAOYSA-N 0 2 426.498 2.221 50 0 IEAALN O=C(c1ccc2c(c1)[nH]c(=S)n(Cc1ccco1)c2=O)N1CCC2(CC1)OCCO2 ZINC000002970909 569433441 /nfs/dbraw/zinc/43/34/41/569433441.db2.gz FOQRRWCMWOJIQL-UHFFFAOYSA-N 0 2 427.482 2.306 50 0 IEAALN CC(=O)N1[C@H](C)CN(c2c(F)c(N)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C[C@@H]1C ZINC000032088018 569459508 /nfs/dbraw/zinc/45/95/08/569459508.db2.gz LRMADKFQHZGZLJ-AOOOYVTPSA-N 0 2 434.443 2.341 50 0 IEAALN O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1cccc(-n2cnnn2)c1 ZINC000009319660 569522482 /nfs/dbraw/zinc/52/24/82/569522482.db2.gz ILTBRICUEVRWEQ-UHFFFAOYSA-N 0 2 427.471 2.172 50 0 IEAALN O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1cnc2sccn2c1=O ZINC000009381283 569528105 /nfs/dbraw/zinc/52/81/05/569528105.db2.gz WEBGQGFKRSAJGM-UHFFFAOYSA-N 0 2 433.496 2.266 50 0 IEAALN CCOc1ccc(NS(=O)(=O)c2c(C)noc2C)cc1S(=O)(=O)N1CCCC1 ZINC000009468844 569538639 /nfs/dbraw/zinc/53/86/39/569538639.db2.gz ZDGRDKMRPSUBFU-UHFFFAOYSA-N 0 2 429.520 2.275 50 0 IEAALN COc1ccc(OC)c([C@@H](C2Sc3nc(C)nn3C2=O)N2CCN(C(C)=O)CC2)c1 ZINC000022627514 524888378 /nfs/dbraw/zinc/88/83/78/524888378.db2.gz HYVJJOSGQXWYIN-KRWDZBQOSA-N 0 2 431.518 2.076 50 0 IEAALN COc1cc(OC)cc(-c2nnc(CCC(=O)NCc3ccc4c(c3)OCO4)c(=O)[nH]2)c1 ZINC000034768192 555907432 /nfs/dbraw/zinc/90/74/32/555907432.db2.gz BQQLAGSYHISYGY-UHFFFAOYSA-N 0 2 438.440 2.239 50 0 IEAALN CCOC(=O)C1C(=O)C(=O)N(c2ccc(S(N)(=O)=O)cc2)[C@@H]1c1ccc(Cl)cc1 ZINC000013120395 556472370 /nfs/dbraw/zinc/47/23/70/556472370.db2.gz XXHTZOMEXOFEAE-MRXNPFEDSA-N 0 2 436.873 2.451 50 0 IEAALN COc1cc2c(cc1OC)[C@H](c1c(=O)[nH]c(=O)n(-c3ccc(Cl)cc3)c1[O-])[NH2+]CC2 ZINC000016996417 556652444 /nfs/dbraw/zinc/65/24/44/556652444.db2.gz BKXXKCNWHLPJKW-GOSISDBHSA-N 0 2 429.860 2.137 50 0 biogenic IEAALN O=S(=O)(Nc1cc(-c2ccco2)nn1[C@H]1CCS(=O)(=O)C1)c1ccc(F)cc1 ZINC000011795957 556657168 /nfs/dbraw/zinc/65/71/68/556657168.db2.gz XOZAYGQBYMSHPK-ZDUSSCGKSA-N 0 2 425.463 2.443 50 0 IEAALN Cn1c(O)c([C@@H]2C(c3ccccc3)=NN=C(c3ccc(Cl)cc3)N2O)c(=O)n(C)c1=O ZINC000096602279 556837834 /nfs/dbraw/zinc/83/78/34/556837834.db2.gz YOUZIKPMNMKFHC-QGZVFWFLSA-N 0 2 439.859 2.040 50 0 IEAALN COC(=O)c1sccc1S(=O)(=O)Nc1cnn(C[C@@H]2COc3ccccc3O2)c1 ZINC000206847523 557166325 /nfs/dbraw/zinc/16/63/25/557166325.db2.gz XEGXHJCILHFTMS-CYBMUJFWSA-N 0 2 435.483 2.372 50 0 IEAALN CCOc1ccccc1[C@@H]1CC(c2c(O)[nH]c(=O)n(Cc3ccccc3)c2=O)=NN1C(C)=O ZINC000101456863 557287456 /nfs/dbraw/zinc/28/74/56/557287456.db2.gz QEZHPUAWLLERHG-IBGZPJMESA-N 0 2 448.479 2.387 50 0 IEAALN CCOc1ccccc1[C@@H]1CC(c2c(=O)[nH]c(=O)n(Cc3ccccc3)c2O)=NN1C(C)=O ZINC000101456863 557287460 /nfs/dbraw/zinc/28/74/60/557287460.db2.gz QEZHPUAWLLERHG-IBGZPJMESA-N 0 2 448.479 2.387 50 0 IEAALN CCC(=O)N1N=C(c2c(O)[nH]c(=O)n(Cc3ccccc3)c2=O)C[C@@H]1c1ccc(O)cc1 ZINC000101765239 557295279 /nfs/dbraw/zinc/29/52/79/557295279.db2.gz AJUGCWOUZWNGBW-GOSISDBHSA-N 0 2 434.452 2.084 50 0 IEAALN CCC(=O)N1N=C(c2c(=O)[nH]c(=O)n(Cc3ccccc3)c2O)C[C@@H]1c1ccc(O)cc1 ZINC000101765239 557295281 /nfs/dbraw/zinc/29/52/81/557295281.db2.gz AJUGCWOUZWNGBW-GOSISDBHSA-N 0 2 434.452 2.084 50 0 IEAALN CCC(=O)N1N=C(c2c(O)[nH]c(=O)n(Cc3ccccc3)c2=O)C[C@H]1c1ccc(O)cc1 ZINC000101765235 557295503 /nfs/dbraw/zinc/29/55/03/557295503.db2.gz AJUGCWOUZWNGBW-SFHVURJKSA-N 0 2 434.452 2.084 50 0 IEAALN CCC(=O)N1N=C(c2c(=O)[nH]c(=O)n(Cc3ccccc3)c2O)C[C@H]1c1ccc(O)cc1 ZINC000101765235 557295506 /nfs/dbraw/zinc/29/55/06/557295506.db2.gz AJUGCWOUZWNGBW-SFHVURJKSA-N 0 2 434.452 2.084 50 0 IEAALN CCC(=O)N1N=C(c2c(O)[nH]c(=O)n(Cc3ccccc3)c2=O)C[C@@H]1c1ccccc1OC ZINC000101765205 557295568 /nfs/dbraw/zinc/29/55/68/557295568.db2.gz ZDTPENAEYSNSSM-GOSISDBHSA-N 0 2 448.479 2.387 50 0 IEAALN CCC(=O)N1N=C(c2c(=O)[nH]c(=O)n(Cc3ccccc3)c2O)C[C@@H]1c1ccccc1OC ZINC000101765205 557295571 /nfs/dbraw/zinc/29/55/71/557295571.db2.gz ZDTPENAEYSNSSM-GOSISDBHSA-N 0 2 448.479 2.387 50 0 IEAALN COc1ccc([C@@H]2CC(c3c(=O)[nH]c(=O)n(-c4cccc(Cl)c4)c3O)=NN2)cc1OC ZINC000101763084 557297430 /nfs/dbraw/zinc/29/74/30/557297430.db2.gz XLZHASVXSZMJOE-AWEZNQCLSA-N 0 2 442.859 2.341 50 0 IEAALN COc1ccc(OC)c([C@H]2CC(c3c(=O)[nH]c(=O)n(-c4ccc(Cl)cc4)c3O)=NN2)c1 ZINC000101762637 557297609 /nfs/dbraw/zinc/29/76/09/557297609.db2.gz ILHFWWGOYQSNRT-OAHLLOKOSA-N 0 2 442.859 2.341 50 0 IEAALN CCc1nn2c(nc(CSc3nnc(NC(=O)c4ccccc4OC)s3)cc2=O)[nH]1 ZINC000102621425 557359675 /nfs/dbraw/zinc/35/96/75/557359675.db2.gz YWFHMMYNCPTXJJ-UHFFFAOYSA-N 0 2 443.514 2.385 50 0 IEAALN COc1cc(CNC(C)=C2C(=O)NC(=O)N(c3ccccc3F)C2=O)cc(OC)c1OC ZINC000025179025 557528795 /nfs/dbraw/zinc/52/87/95/557528795.db2.gz YJXJVQINMYFZGP-LDADJPATSA-N 0 2 443.431 2.498 50 0 IEAALN COc1ccc(CNS(=O)(=O)c2ccc(C[C@@H]3SC(=O)NC3=O)cc2)cc1OC ZINC000001395209 568785968 /nfs/dbraw/zinc/78/59/68/568785968.db2.gz LQSAHGZLGVXBKB-KRWDZBQOSA-N 0 2 436.511 2.076 50 0 IEAALN C[C@H]1CN(C(=O)COC(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)C[C@H](C)O1 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/nfs/dbraw/zinc/28/67/04/557286704.db2.gz NAPQZEOLYDDTPE-SFHVURJKSA-N 0 2 426.473 2.454 50 0 IEAALN COC(=O)C[C@@H](c1cc2c(c(OC)c1)OCO2)c1c(O)nc2ccc(Cl)cn2c1=O ZINC000205962940 557396169 /nfs/dbraw/zinc/39/61/69/557396169.db2.gz YEXMSQZUIMHVTC-LBPRGKRZSA-N 0 2 432.816 2.486 50 0 IEAALN COc1ccc(CNS(=O)(=O)c2ccc(C[C@H]3SC(=O)NC3=O)cc2)cc1OC ZINC000001395210 568786003 /nfs/dbraw/zinc/78/60/03/568786003.db2.gz LQSAHGZLGVXBKB-QGZVFWFLSA-N 0 2 436.511 2.076 50 0 IEAALN CS(=O)(=O)Nc1nnc(NC(=O)c2cn(-c3ccc(Br)cc3)cn2)s1 ZINC000089490006 568926794 /nfs/dbraw/zinc/92/67/94/568926794.db2.gz VCMDRHYBZFAQCB-UHFFFAOYSA-N 0 2 443.308 2.110 50 0 IEAALN O=c1[nH]c2cc(Br)c(S(=O)(=O)Nc3ccccc3-c3nc[nH]n3)cc2[nH]1 ZINC000089821227 569165186 /nfs/dbraw/zinc/16/51/86/569165186.db2.gz RSIQSKFFAXXYJX-UHFFFAOYSA-N 0 2 435.263 2.205 50 0 IEAALN CCCS(=O)(=O)Nc1cc(OC)ccc1S(=O)(=O)NCCc1ncc(CC)s1 ZINC000089960383 569169011 /nfs/dbraw/zinc/16/90/11/569169011.db2.gz OCTGEZOXATZVDY-UHFFFAOYSA-N 0 2 447.604 2.387 50 0 IEAALN COc1cccc(C(=O)COC(=O)c2ccc(NC(=O)CC3SC(=N)NC3=O)cc2)c1 ZINC000019633545 569324446 /nfs/dbraw/zinc/32/44/46/569324446.db2.gz SCFVNLZLNAKKLL-QGZVFWFLSA-N 0 2 441.465 2.230 50 0 IEAALN COc1cccc(C(=O)COC(=O)c2ccc(NC(=O)C[C@H]3SC(=N)NC3=O)cc2)c1 ZINC000019633545 569324448 /nfs/dbraw/zinc/32/44/48/569324448.db2.gz SCFVNLZLNAKKLL-QGZVFWFLSA-N 0 2 441.465 2.230 50 0 IEAALN Cc1nn(C)c2ncc(S(=O)(=O)Nc3ccccc3S(=O)(=O)NC(C)(C)C)cc12 ZINC000095956591 569376814 /nfs/dbraw/zinc/37/68/14/569376814.db2.gz XNFFTADRSIHDEX-UHFFFAOYSA-N 0 2 437.547 2.154 50 0 IEAALN COc1ccc(S(=O)(=O)Nc2cc(N3CCCS3(=O)=O)ccc2OC)c(OC)c1 ZINC000008768514 569474982 /nfs/dbraw/zinc/47/49/82/569474982.db2.gz XKKJSUIUFWTXED-UHFFFAOYSA-N 0 2 442.515 2.053 50 0 IEAALN COc1cccc(-n2c(=O)c([C@@H]3[NH2+]CCc4cc(OC)c(OC)cc43)c([O-])[nH]c2=S)c1 ZINC000009359553 569525708 /nfs/dbraw/zinc/52/57/08/569525708.db2.gz QXOOLLDZRIVZJF-LJQANCHMSA-N 0 2 441.509 2.488 50 0 IEAALN NC(=O)c1nc(-c2cc(Br)ccc2O)nc2c1[nH]c(=O)n2-c1ccccc1 ZINC000009407949 569530409 /nfs/dbraw/zinc/53/04/09/569530409.db2.gz UAKHIGFNROCLBS-UHFFFAOYSA-N 0 2 426.230 2.343 50 0 IEAALN O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1ccc(-n2cccn2)nn1 ZINC000070641176 569549090 /nfs/dbraw/zinc/54/90/90/569549090.db2.gz GURRHZUJFNODKL-UHFFFAOYSA-N 0 2 427.471 2.172 50 0 IEAALN COC(=O)CCNc1nc2cc3c(cc2nc1NS(=O)(=O)c1ccccc1)OCCO3 ZINC000009646906 569556369 /nfs/dbraw/zinc/55/63/69/569556369.db2.gz LKWMXEKXYSOPIQ-UHFFFAOYSA-N 0 2 444.469 2.177 50 0 IEAALN CCOc1ccc([C@@H](c2sc3nc(CC)nn3c2[O-])N2CC[NH+](CCO)CC2)cc1 ZINC000022854620 521234602 /nfs/dbraw/zinc/23/46/02/521234602.db2.gz VFIBWGWBBNFBEJ-SFHVURJKSA-N 0 2 431.562 2.157 50 0 IEAALN COC(=O)c1cc(Br)ccc1NS(=O)(=O)c1ccc(S(C)(=O)=O)cc1 ZINC000012630250 521796293 /nfs/dbraw/zinc/79/62/93/521796293.db2.gz DTWMQDNEYKTALQ-UHFFFAOYSA-N 0 2 448.316 2.440 50 0 IEAALN COc1ccc(C[NH2+]Cc2cc(C(C)C)no2)c(OC[C@H](O)CN2CC[NH+](C)CC2)c1 ZINC000020539012 524072416 /nfs/dbraw/zinc/07/24/16/524072416.db2.gz CMLHZWHICCJQDQ-LJQANCHMSA-N 0 2 432.565 2.084 50 0 IEAALN O=S(=O)(Nc1cccc(S(=O)(=O)N2CCOCC2)c1)c1ccc(Cl)cc1F ZINC000012585120 527253629 /nfs/dbraw/zinc/25/36/29/527253629.db2.gz WDIXEXYTPZTJOY-UHFFFAOYSA-N 0 2 434.898 2.301 50 0 IEAALN O=C(CN1C(=O)c2ccccc2C1=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC000001769936 555713056 /nfs/dbraw/zinc/71/30/56/555713056.db2.gz AWCHVMZHOCVHHE-UHFFFAOYSA-N 0 2 442.478 2.179 50 0 IEAALN CCN(CC)S(=O)(=O)c1ccc(N(C)C)c(NS(=O)(=O)c2c(C)noc2C)c1 ZINC000013040792 556446548 /nfs/dbraw/zinc/44/65/48/556446548.db2.gz RNWOBMKOYWPQNX-UHFFFAOYSA-N 0 2 430.552 2.189 50 0 IEAALN CCCc1nnc(SCC(=O)N[C@@H](c2[nH+]ccn2C)c2ccccc2)n1CC(=O)[O-] ZINC000013402640 556504592 /nfs/dbraw/zinc/50/45/92/556504592.db2.gz RPFGMEJDBNVYPD-GOSISDBHSA-N 0 2 428.518 2.047 50 0 IEAALN O=C(NC1=CCS(=O)(=O)C1)c1ccc2nc(NS(=O)(=O)c3ccccc3)sc2c1 ZINC000011865543 556665277 /nfs/dbraw/zinc/66/52/77/556665277.db2.gz FJJPDOWWCILWKL-UHFFFAOYSA-N 0 2 449.535 2.139 50 0 IEAALN COc1ccccc1NS(=O)(=O)c1cc(N2CCCCS2(=O)=O)ccc1OC ZINC000011906643 556671528 /nfs/dbraw/zinc/67/15/28/556671528.db2.gz YZNVADQPOVLRTD-UHFFFAOYSA-N 0 2 426.516 2.435 50 0 IEAALN Cc1oc(-c2n[nH]cc2C(=O)N2CCOCC2)cc1S(=O)(=O)Nc1cccc(F)c1 ZINC000097940922 556811099 /nfs/dbraw/zinc/81/10/99/556811099.db2.gz LFCYMLWKEUVYAL-UHFFFAOYSA-N 0 2 434.449 2.390 50 0 IEAALN CC(=O)N1N=C(c2c(O)[nH]c(=O)n(Cc3ccccc3)c2=O)C[C@H]1c1c[nH]c2ccccc21 ZINC000101455630 557285890 /nfs/dbraw/zinc/28/58/90/557285890.db2.gz SXJYHLIKPLTNBQ-FQEVSTJZSA-N 0 2 443.463 2.469 50 0 IEAALN CC(=O)N1N=C(c2c(=O)[nH]c(=O)n(Cc3ccccc3)c2O)C[C@H]1c1c[nH]c2ccccc21 ZINC000101455630 557285893 /nfs/dbraw/zinc/28/58/93/557285893.db2.gz SXJYHLIKPLTNBQ-FQEVSTJZSA-N 0 2 443.463 2.469 50 0 IEAALN COc1cc([C@H]2CC(c3c(O)[nH]c(=O)n(C4CCCCC4)c3=O)=NN2)cc(OC)c1OC ZINC000101762095 557297137 /nfs/dbraw/zinc/29/71/37/557297137.db2.gz NSZHMVXWMRNMHM-CQSZACIVSA-N 0 2 444.488 2.212 50 0 IEAALN COc1cc([C@H]2CC(c3c(=O)[nH]c(=O)n(C4CCCCC4)c3O)=NN2)cc(OC)c1OC 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IEAALN Cc1ccccc1NS(=O)(=O)c1cc(-c2noc(C(=O)N3CCOCC3)n2)cs1 ZINC000065097530 569103817 /nfs/dbraw/zinc/10/38/17/569103817.db2.gz ADLGOVSKTUWJBF-UHFFFAOYSA-N 0 2 434.499 2.380 50 0 IEAALN O=C(Nc1cccc(S(=O)(=O)Nc2nccs2)c1)N1CCN(CC(F)F)CC1 ZINC000079015078 569321967 /nfs/dbraw/zinc/32/19/67/569321967.db2.gz RCESLPFFMLYNST-UHFFFAOYSA-N 0 2 431.490 2.359 50 0 IEAALN COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3nncs3)cc2)cc1C ZINC000095447937 569367496 /nfs/dbraw/zinc/36/74/96/569367496.db2.gz KSJOMWHLDHNJFY-UHFFFAOYSA-N 0 2 440.528 2.457 50 0 IEAALN Cn1cc(S(=O)(=O)Nc2ccc3c(c2)N(S(=O)(=O)c2ccccc2)CCC3)cn1 ZINC000096098358 569381496 /nfs/dbraw/zinc/38/14/96/569381496.db2.gz IZZAKWONJNLKLY-UHFFFAOYSA-N 0 2 432.527 2.362 50 0 IEAALN O=C(c1ccc2c(c1)[nH]c(=S)n(C[C@H]1CCCO1)c2=O)N1CCC2(CC1)OCCO2 ZINC000002970866 569433383 /nfs/dbraw/zinc/43/33/83/569433383.db2.gz RRIWOWPLNGAAFX-OAHLLOKOSA-N 0 2 431.514 2.217 50 0 IEAALN Cc1ncc2c(c1O)[C@@H](c1c(=O)[nH]c(=O)n(-c3ccc(Br)cc3)c1O)OC2 ZINC000008918567 569486251 /nfs/dbraw/zinc/48/62/51/569486251.db2.gz DHBOZPJBAVWPJE-HNNXBMFYSA-N 0 2 432.230 2.023 50 0 biogenic IEAALN CCOC(=O)c1ccc(NC(=O)CSc2nc(O)c(-c3ccccc3)c(=O)[nH]2)cc1 ZINC000009804757 569568724 /nfs/dbraw/zinc/56/87/24/569568724.db2.gz YBPLYXCWULUMRU-UHFFFAOYSA-N 0 2 425.466 2.331 50 0 IEAALN O=C(C[C@H]1SC(N2CCCC2)=NC1=O)Nc1ccc(C(=O)NCc2ccccn2)cc1 ZINC000010034873 569577402 /nfs/dbraw/zinc/57/74/02/569577402.db2.gz YIWFOBSDRFUSRD-GOSISDBHSA-N 0 2 437.525 2.434 50 0 IEAALN O=C(CC1SC(N2CCCC2)=NC1=O)Nc1ccc(C(=O)NCc2ccccn2)cc1 ZINC000010034873 569577403 /nfs/dbraw/zinc/57/74/03/569577403.db2.gz YIWFOBSDRFUSRD-GOSISDBHSA-N 0 2 437.525 2.434 50 0 IEAALN COc1ccc(N2C(=O)NC(=O)C(=C(C)NCc3cc(OC)cc(OC)c3)C2=O)cc1 ZINC000001283069 132241154 /nfs/dbraw/zinc/24/11/54/132241154.db2.gz MOLJTNOYOCNSDO-UYRXBGFRSA-N 0 2 425.441 2.359 50 0 IEAALN COc1ccc(OC)c([C@@H]2C/C(=C3\C(=O)NC(=O)N(c4cccc(Cl)c4)C3=O)NN2)c1 ZINC000009420393 132316364 /nfs/dbraw/zinc/31/63/64/132316364.db2.gz PTCZYQHYGWNJJU-ROAZCBAYSA-N 0 2 442.859 2.433 50 0 IEAALN CC(C)NC(=O)C[NH+]1CCN(c2ccc(C(=O)[O-])cc2NC(=O)c2cccs2)CC1 ZINC000021533668 519707197 /nfs/dbraw/zinc/70/71/97/519707197.db2.gz WSFVNTSRZGXPHK-UHFFFAOYSA-N 0 2 430.530 2.345 50 0 IEAALN Cc1cccc(NS(=O)(=O)c2cc(Cl)ccc2OCC(=O)N2CCOCC2)n1 ZINC000012462974 524690067 /nfs/dbraw/zinc/69/00/67/524690067.db2.gz YICISFQYJUZCFZ-UHFFFAOYSA-N 0 2 425.894 2.082 50 0 IEAALN O=C([O-])c1ccc(N2CC[NH+](CC(=O)N3CCCC3)CC2)c(NC(=O)c2ccccc2)c1 ZINC000021882313 526372983 /nfs/dbraw/zinc/37/29/83/526372983.db2.gz YATZOQXAGGWWBC-UHFFFAOYSA-N 0 2 436.512 2.382 50 0 IEAALN O=C(N[C@H]1C=CS(=O)(=O)C1)c1ccc2nc(NS(=O)(=O)c3ccccc3)sc2c1 ZINC000012324092 527012551 /nfs/dbraw/zinc/01/25/51/527012551.db2.gz MSOWQGUJNZWOFJ-ZDUSSCGKSA-N 0 2 449.535 2.138 50 0 IEAALN CCc1nnc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3ccncc3)cc2)s1 ZINC000002071403 555734784 /nfs/dbraw/zinc/73/47/84/555734784.db2.gz BSKLUDZLGLROPW-UHFFFAOYSA-N 0 2 448.555 2.423 50 0 IEAALN O=C(Cn1cnc2ccccc2c1=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC000002987715 555874373 /nfs/dbraw/zinc/87/43/73/555874373.db2.gz GBPQUXCIPVPEOI-UHFFFAOYSA-N 0 2 441.494 2.293 50 0 IEAALN Nc1nnc(SCC(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)s1 ZINC000002999156 555877353 /nfs/dbraw/zinc/87/73/53/555877353.db2.gz RVBJJWZFBPQDCI-UHFFFAOYSA-N 0 2 428.546 2.108 50 0 IEAALN O=C(NC[C@H]1CCCO1)c1ccc(Cn2c(=O)c3cc4c(cc3[nH]c2=S)OCO4)cc1 ZINC000002975444 556153605 /nfs/dbraw/zinc/15/36/05/556153605.db2.gz ADZFDKVJIVVHHE-OAHLLOKOSA-N 0 2 439.493 2.371 50 0 IEAALN COc1cc(NS(=O)(=O)c2ccc(NC(=O)COc3ccccc3)cc2)nc(OC)n1 ZINC000009354507 556284668 /nfs/dbraw/zinc/28/46/68/556284668.db2.gz BIXJBRHVKMDQTO-UHFFFAOYSA-N 0 2 444.469 2.312 50 0 IEAALN Cc1n[nH]c(C)c1S(=O)(=O)Nc1cc(-c2ccc(C)cc2)nn1[C@H]1CCS(=O)(=O)C1 ZINC000011795945 556657092 /nfs/dbraw/zinc/65/70/92/556657092.db2.gz SAFDZMLHIHHXHB-INIZCTEOSA-N 0 2 449.558 2.359 50 0 IEAALN COc1ccc(S(=O)(=O)Nc2cc(-c3ccco3)nn2[C@H]2CCS(=O)(=O)C2)cc1 ZINC000011795963 556657203 /nfs/dbraw/zinc/65/72/03/556657203.db2.gz ASPCNHUNTFUJRJ-ZDUSSCGKSA-N 0 2 437.499 2.312 50 0 IEAALN COc1ccccc1-c1n[nH]c(NC(=O)c2cc(S(=O)(=O)N3CCCC3)c(C)o2)n1 ZINC000058171471 556768186 /nfs/dbraw/zinc/76/81/86/556768186.db2.gz RSNCUYNGVXQYAX-UHFFFAOYSA-N 0 2 431.474 2.419 50 0 IEAALN CC(C)CC(=O)Nc1ccc2nc(N3CC[NH+](CC(=O)N(C)C)CC3)cc(C(=O)[O-])c2c1 ZINC000033260712 556897431 /nfs/dbraw/zinc/89/74/31/556897431.db2.gz ZWAFPAPXIZOPME-UHFFFAOYSA-N 0 2 441.532 2.128 50 0 IEAALN CC(=O)Nc1ccc2nc(N3CC[NH+](CC(=O)N4CCCCC4)CC3)cc(C(=O)[O-])c2c1 ZINC000033260787 556897658 /nfs/dbraw/zinc/89/76/58/556897658.db2.gz NITOPOHOUHCVBD-UHFFFAOYSA-N 0 2 439.516 2.026 50 0 IEAALN COC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(C)=C1C(=O)NC(=O)N(c2ccccc2)C1=O ZINC000020332292 557008356 /nfs/dbraw/zinc/00/83/56/557008356.db2.gz NKHQJQHABUHZFN-HZQOKBKYSA-N 0 2 446.463 2.399 50 0 IEAALN CCCNC(=O)C[NH+]1CCN(c2ccc(C(=O)[O-])cc2NC(=O)c2ccccc2F)CC1 ZINC000032946836 557035049 /nfs/dbraw/zinc/03/50/49/557035049.db2.gz TXYRQGZOHLSTRZ-UHFFFAOYSA-N 0 2 442.491 2.424 50 0 IEAALN CCOc1ccc([C@@H]2CC(c3c(O)[nH]c(=O)n(Cc4ccccc4)c3=O)=NN2C(C)=O)cc1 ZINC000101456335 557287032 /nfs/dbraw/zinc/28/70/32/557287032.db2.gz SVDQNTRCJVOVGP-FQEVSTJZSA-N 0 2 448.479 2.387 50 0 IEAALN CCOc1ccc([C@@H]2CC(c3c(=O)[nH]c(=O)n(Cc4ccccc4)c3O)=NN2C(C)=O)cc1 ZINC000101456335 557287033 /nfs/dbraw/zinc/28/70/33/557287033.db2.gz SVDQNTRCJVOVGP-FQEVSTJZSA-N 0 2 448.479 2.387 50 0 IEAALN COc1ccccc1N(Cc1nn2c(nc(C)cc2=O)[nH]1)S(=O)(=O)c1ccc(C)cc1 ZINC000101581858 557291089 /nfs/dbraw/zinc/29/10/89/557291089.db2.gz DRDVURGZJBCYCQ-UHFFFAOYSA-N 0 2 439.497 2.439 50 0 IEAALN O=c1[nH]c(=O)n(-c2ccc(Cl)cc2)c(O)c1C1=NN[C@@H](c2ccc3c(c2)OCO3)C1 ZINC000101762696 557297602 /nfs/dbraw/zinc/29/76/02/557297602.db2.gz ADNHUQNAOYHAEE-CYBMUJFWSA-N 0 2 426.816 2.052 50 0 IEAALN COC(=O)C[C@H](c1cc(OC)c(O)c(OC)c1)c1c(O)nc2ccc(Cl)cn2c1=O ZINC000205956132 557389741 /nfs/dbraw/zinc/38/97/41/557389741.db2.gz GPTMMYCMSILETQ-GFCCVEGCSA-N 0 2 434.832 2.471 50 0 IEAALN CCn1c(=O)c2ccc(C(=O)Nc3ccc(F)c(NS(C)(=O)=O)c3)cc2[nH]c1=S ZINC000102910408 557411941 /nfs/dbraw/zinc/41/19/41/557411941.db2.gz BNMYJHGPMPHSJN-UHFFFAOYSA-N 0 2 436.490 2.468 50 0 IEAALN COCCCNC(=O)c1ccc2c(c1)[nH]c(=S)n(Cc1ccc3c(c1)OCO3)c2=O ZINC000003043900 562932087 /nfs/dbraw/zinc/93/20/87/562932087.db2.gz YYDUTONBWPIRES-UHFFFAOYSA-N 0 2 427.482 2.229 50 0 IEAALN CNC(=S)N1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)C[C@H]1C ZINC000008670498 562960619 /nfs/dbraw/zinc/96/06/19/562960619.db2.gz SQGQWUALLOIMST-LLVKDONJSA-N 0 2 448.520 2.197 50 0 IEAALN COC(=O)c1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3cc(OC)ncn3)cc2)cc1 ZINC000000949259 568644355 /nfs/dbraw/zinc/64/43/55/568644355.db2.gz ZAVPSPFPJKGSAW-UHFFFAOYSA-N 0 2 442.453 2.325 50 0 IEAALN COc1ccc(OC)c(S(=O)(=O)Nc2cc(N3CCCS3(=O)=O)ccc2OC)c1 ZINC000015780559 568825362 /nfs/dbraw/zinc/82/53/62/568825362.db2.gz CIIRSBCMKCMOLP-UHFFFAOYSA-N 0 2 442.515 2.053 50 0 IEAALN Cc1cccc(-c2nnnn2[C@@H]2C[C@H]2C)c1NS(=O)(=O)c1cc(C(=O)N(C)C)n(C)c1 ZINC000170618566 569147140 /nfs/dbraw/zinc/14/71/40/569147140.db2.gz JBJLSVJZXQTWFX-CZUORRHYSA-N 0 2 443.533 2.071 50 0 IEAALN COC(=O)c1ccc2c(c1)[n-]c(=S)n(CC[NH+]1CCN(c3ccccc3F)CC1)c2=O ZINC000016840501 569163115 /nfs/dbraw/zinc/16/31/15/569163115.db2.gz AEFCGCLNGSDWFD-UHFFFAOYSA-N 0 2 442.516 2.433 50 0 IEAALN Cc1ncc2c(c1O)[C@H](c1c(=O)[nH]c(=O)n(-c3ccc(Br)cc3)c1O)OC2 ZINC000002100876 569179721 /nfs/dbraw/zinc/17/97/21/569179721.db2.gz DHBOZPJBAVWPJE-OAHLLOKOSA-N 0 2 432.230 2.023 50 0 biogenic IEAALN NS(=O)(=O)c1ccc(Br)cc1NS(=O)(=O)c1cc(F)cc(F)c1 ZINC000328594100 569317657 /nfs/dbraw/zinc/31/76/57/569317657.db2.gz PPZONZVHFLGBGG-UHFFFAOYSA-N 0 2 427.248 2.176 50 0 IEAALN CC(=O)N1[C@@H](C)CN(c2c(F)c(N)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C[C@@H]1C ZINC000032088023 569459469 /nfs/dbraw/zinc/45/94/69/569459469.db2.gz LRMADKFQHZGZLJ-UWVGGRQHSA-N 0 2 434.443 2.341 50 0 IEAALN CCOc1ccc(CCNC(=O)CS(=O)(=O)c2nc3ccccc3[nH]2)cc1OCC ZINC000040152112 569493402 /nfs/dbraw/zinc/49/34/02/569493402.db2.gz HPRLUOMDOOWABI-UHFFFAOYSA-N 0 2 431.514 2.493 50 0 IEAALN COc1ccc2[nH]c3c(c2c1)CC[NH2+][C@H]3c1c([O-])nc(O)n(-c2ccccc2OC)c1=O ZINC000009014039 569496607 /nfs/dbraw/zinc/49/66/07/569496607.db2.gz JKQFUBAPTJKCEZ-FQEVSTJZSA-N 0 2 434.452 2.377 50 0 biogenic IEAALN CCOc1ccc([C@H](C2Sc3nc(C)nn3C2=O)N2CCN(C(C)=O)CC2)cc1OC ZINC000022627518 122357463 /nfs/dbraw/zinc/35/74/63/122357463.db2.gz AKANXOFRHVNPGA-GOSISDBHSA-N 0 2 445.545 2.466 50 0 IEAALN Cc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2N2CCC[C@@H](C(N)=O)C2)cc1 ZINC000008900877 132297389 /nfs/dbraw/zinc/29/73/89/132297389.db2.gz SGLDBSQOULBARY-OAHLLOKOSA-N 0 2 425.514 2.441 50 0 IEAALN COc1ccc(NS(=O)(=O)c2c(C)nn([C@H]3CCS(=O)(=O)C3)c2C)cc1Cl ZINC000012235980 524682861 /nfs/dbraw/zinc/68/28/61/524682861.db2.gz RDNASYLZZACGTF-ZDUSSCGKSA-N 0 2 433.939 2.322 50 0 IEAALN O=C(NCCN1CCOCC1)C1(c2ccc(NS(=O)(=O)c3cccs3)cc2)CC1 ZINC000033115493 526316449 /nfs/dbraw/zinc/31/64/49/526316449.db2.gz IQUDFFANJURWFV-UHFFFAOYSA-N 0 2 435.571 2.029 50 0 IEAALN O=C(N[C@@H]1C=CS(=O)(=O)C1)c1ccc2nc(NS(=O)(=O)c3ccccc3)sc2c1 ZINC000012324093 526875583 /nfs/dbraw/zinc/87/55/83/526875583.db2.gz MSOWQGUJNZWOFJ-CYBMUJFWSA-N 0 2 449.535 2.138 50 0 IEAALN CC(=O)Nc1ccc(S(=O)(=O)Nc2nc3ccc(S(C)(=O)=O)cc3s2)cc1 ZINC000002311025 555767614 /nfs/dbraw/zinc/76/76/14/555767614.db2.gz SFWKVFXDGCXQNF-UHFFFAOYSA-N 0 2 425.513 2.459 50 0 IEAALN COc1cc(NS(=O)(=O)c2ccc(NC(=O)c3c(C)noc3C)cc2)nc(OC)n1 ZINC000002872648 555850718 /nfs/dbraw/zinc/85/07/18/555850718.db2.gz MMDVKWOONWPOBR-UHFFFAOYSA-N 0 2 433.446 2.152 50 0 IEAALN CCOC(=O)[C@H]1CCCN(C(=O)CCc2nnc(-c3cccc(OCC)c3)[nH]c2=O)C1 ZINC000034764775 555906017 /nfs/dbraw/zinc/90/60/17/555906017.db2.gz VQLSEUIJRXLTIW-INIZCTEOSA-N 0 2 428.489 2.377 50 0 IEAALN CSc1nc(O)c(C(c2ccc(C)cc2)c2c(O)nc(SC)n(C)c2=O)c(=O)n1C ZINC000016213460 556591172 /nfs/dbraw/zinc/59/11/72/556591172.db2.gz QOVBSQJOBMHJFB-UHFFFAOYSA-N 0 2 446.554 2.218 50 0 IEAALN Cc1n[nH]c(C)c1S(=O)(=O)Nc1cc(-c2ccccc2)nn1[C@@H]1CCS(=O)(=O)C1 ZINC000011795934 556657083 /nfs/dbraw/zinc/65/70/83/556657083.db2.gz BNQAYXQMYCWMSW-OAHLLOKOSA-N 0 2 435.531 2.050 50 0 IEAALN CCn1cc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCC[C@@H](C)C3)cc2)c(C)n1 ZINC000017095062 556658313 /nfs/dbraw/zinc/65/83/13/556658313.db2.gz QSTCNWLNDKTWEO-CQSZACIVSA-N 0 2 426.564 2.433 50 0 IEAALN CCC(=O)Nc1ccc2nc(N3CC[NH+](CC(=O)N4CCCC4)CC3)cc(C(=O)[O-])c2c1 ZINC000033260744 556897503 /nfs/dbraw/zinc/89/75/03/556897503.db2.gz GBRFTKKGBULMDS-UHFFFAOYSA-N 0 2 439.516 2.026 50 0 IEAALN COc1ccc(C)cc1NS(=O)(=O)c1c[nH]c(-c2nnc(C(=O)N3CCCC3)o2)c1 ZINC000085808940 557076588 /nfs/dbraw/zinc/07/65/88/557076588.db2.gz YYUVDFKSMRXIQU-UHFFFAOYSA-N 0 2 431.474 2.419 50 0 IEAALN COC(=O)c1sccc1S(=O)(=O)Nc1cnn(C[C@H]2COc3ccccc3O2)c1 ZINC000206847564 557166375 /nfs/dbraw/zinc/16/63/75/557166375.db2.gz XEGXHJCILHFTMS-ZDUSSCGKSA-N 0 2 435.483 2.372 50 0 IEAALN CCC(=O)N1N=C(c2c(O)n(C)c(=S)n(C)c2=O)C[C@@H]1c1ccc(OC)c(OC)c1 ZINC000101495708 557289464 /nfs/dbraw/zinc/28/94/64/557289464.db2.gz VTJBJPGXIRZMIL-CYBMUJFWSA-N 0 2 432.502 2.264 50 0 IEAALN COc1ccc([C@@H]2CC(c3c(=O)[nH]c(=O)n(-c4ccc(Cl)cc4)c3O)=NN2)cc1OC ZINC000101762620 557297127 /nfs/dbraw/zinc/29/71/27/557297127.db2.gz ZKFXZFPGJITGBE-AWEZNQCLSA-N 0 2 442.859 2.341 50 0 IEAALN O=c1[nH]c(=O)n(-c2ccc(Cl)cc2)c(O)c1C1=NN[C@H](c2ccc3c(c2)OCO3)C1 ZINC000101762693 557297565 /nfs/dbraw/zinc/29/75/65/557297565.db2.gz ADNHUQNAOYHAEE-ZDUSSCGKSA-N 0 2 426.816 2.052 50 0 IEAALN COc1ccc(OC)c([C@H]2CC(c3c(=O)[nH]c(=O)n(-c4cccc(Cl)c4)c3O)=NN2)c1 ZINC000101763095 557297580 /nfs/dbraw/zinc/29/75/80/557297580.db2.gz GHLCFEDGRJLZQN-OAHLLOKOSA-N 0 2 442.859 2.341 50 0 IEAALN COC(=O)C[C@@H](c1cc(OC)c(O)c(OC)c1)c1c(O)nc2ccc(Cl)cn2c1=O ZINC000205956139 557389873 /nfs/dbraw/zinc/38/98/73/557389873.db2.gz GPTMMYCMSILETQ-LBPRGKRZSA-N 0 2 434.832 2.471 50 0 IEAALN CCOC(=O)c1sc(N[C@](NC(=O)c2ccco2)(C(=O)OC)C(F)(F)F)nc1C ZINC000003629130 562937026 /nfs/dbraw/zinc/93/70/26/562937026.db2.gz IMCCMMZLBVWHAK-OAHLLOKOSA-N 0 2 435.380 2.495 50 0 IEAALN CNC(=S)N1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)C[C@@H]1C ZINC000008670499 562960645 /nfs/dbraw/zinc/96/06/45/562960645.db2.gz SQGQWUALLOIMST-NSHDSACASA-N 0 2 448.520 2.197 50 0 IEAALN C[C@@H]1CN(C(=O)COC(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)C[C@@H](C)O1 ZINC000006343434 568892997 /nfs/dbraw/zinc/89/29/97/568892997.db2.gz APFVPAAJDBCMHG-ZIAGYGMSSA-N 0 2 438.527 2.342 50 0 IEAALN COC(=O)c1ccc2c(c1)[nH]c(=S)n(CC(=O)NCc1ccc(OC)c(OC)c1)c2=O ZINC000016959919 569168115 /nfs/dbraw/zinc/16/81/15/569168115.db2.gz ULCIYNCRIYOKOI-UHFFFAOYSA-N 0 2 443.481 2.179 50 0 IEAALN COc1cc2c(cc1OC)[C@H](c1c(=O)[nH]c(=O)n(-c3ccccc3Cl)c1[O-])[NH2+]CC2 ZINC000002137153 569185336 /nfs/dbraw/zinc/18/53/36/569185336.db2.gz ZSWVUCXEKNTKLS-GOSISDBHSA-N 0 2 429.860 2.137 50 0 biogenic IEAALN O=C(NC[C@@H]1CCCO1)c1ccc2c(c1)[nH]c(=S)n(Cc1ccc3c(c1)OCO3)c2=O ZINC000003051715 569211228 /nfs/dbraw/zinc/21/12/28/569211228.db2.gz PMKXKTCDXITRPC-HNNXBMFYSA-N 0 2 439.493 2.371 50 0 IEAALN COc1ccc(NC(=O)c2cc(F)cc(Cl)c2O)cc1S(=O)(=O)N1CCOCC1 ZINC000095963340 569377182 /nfs/dbraw/zinc/37/71/82/569377182.db2.gz ZXRWTVKSVWSGGW-UHFFFAOYSA-N 0 2 444.868 2.467 50 0 IEAALN Cc1cc(=O)[nH]c(SCC(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)n1 ZINC000002478879 569404632 /nfs/dbraw/zinc/40/46/32/569404632.db2.gz GSBKBYPJQWAJLF-UHFFFAOYSA-N 0 2 437.528 2.066 50 0 IEAALN CCCn1c(=O)c2ccc(C(=O)NCCc3ccc(S(N)(=O)=O)cc3)cc2[nH]c1=S ZINC000003051789 569439299 /nfs/dbraw/zinc/43/92/99/569439299.db2.gz GXCODKJXKWNICV-UHFFFAOYSA-N 0 2 446.554 2.089 50 0 IEAALN COC(=O)CNC(=O)c1ccc(NS(=O)(=O)c2ccc(Br)s2)cc1 ZINC000009467647 569538486 /nfs/dbraw/zinc/53/84/86/569538486.db2.gz SWSGQUWTNHXRQB-UHFFFAOYSA-N 0 2 433.305 2.214 50 0 IEAALN COc1cc(NS(=O)(=O)c2c(C)nc3scc(C)n3c2=O)cc(OC)c1OC ZINC000009560752 569547099 /nfs/dbraw/zinc/54/70/99/569547099.db2.gz MJZSOTXLTQQNQA-UHFFFAOYSA-N 0 2 425.488 2.199 50 0 IEAALN COc1ccc(F)cc1S(=O)(=O)Nc1ccc(-c2ccc(S(C)(=O)=O)nn2)cc1 ZINC000009650551 569556529 /nfs/dbraw/zinc/55/65/29/569556529.db2.gz PLTOJSKTMIRLBZ-UHFFFAOYSA-N 0 2 437.474 2.496 50 0 IEAALN