smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccc(/C=C/S(=O)(=O)[N-]CC(=O)OCC(=O)N2CC(=O)Nc3ccccc32)cc1 ZINC000003417446 132265252 /nfs/dbraw/zinc/26/52/52/132265252.db2.gz SUTXXWRHIHHUOQ-ZHACJKMWSA-N -1 3 443.481 1.414 50 0 IDAAHM CC(C)[C@@H]([N-]S(=O)(=O)c1cccs1)C(=O)Nc1ccc(N2CCN(C)CC2)nc1 ZINC000022509240 519799415 /nfs/dbraw/zinc/79/94/15/519799415.db2.gz BCJYJZUTUBSWQN-GOSISDBHSA-N -1 3 437.591 1.837 50 0 IDAAHM COCCCn1c(=O)[n-]nc1S[C@H](C)C(=O)NC(=O)Nc1ccc2c(c1)OCCO2 ZINC000012825059 523496169 /nfs/dbraw/zinc/49/61/69/523496169.db2.gz CMJYKMNWLFYNDB-LLVKDONJSA-N -1 3 437.478 1.208 50 0 IDAAHM COc1ccc(C(=O)NCC[N-]S(=O)(=O)c2ccc(Cl)c3nonc32)cc1OC ZINC000012390257 523699688 /nfs/dbraw/zinc/69/96/88/523699688.db2.gz CXHGAJOGJZIFFH-UHFFFAOYSA-N -1 3 440.865 1.602 50 0 IDAAHM CCc1cc2c(ncn([N-]C(=O)c3ccc(OC)c(S(=O)(=O)NC4CC4)c3)c2=O)s1 ZINC000012933384 523848515 /nfs/dbraw/zinc/84/85/15/523848515.db2.gz RUKDSABHZIRTBC-UHFFFAOYSA-N -1 3 448.526 1.854 50 0 IDAAHM Cc1[nH]c(=O)[n-]c(=O)c1S(=O)(=O)N1CCC(C(=O)Nc2ccc(F)c(Cl)c2)CC1 ZINC000020745084 525401420 /nfs/dbraw/zinc/40/14/20/525401420.db2.gz JMGYBVGTRHKJSV-UHFFFAOYSA-N -1 3 444.872 1.204 50 0 IDAAHM O=C(CC[N-]S(=O)(=O)c1ccc(F)c(F)c1)NC1CCN(C(=O)c2ccoc2)CC1 ZINC000022900746 526512110 /nfs/dbraw/zinc/51/21/10/526512110.db2.gz WLWAVIDINWGWAG-UHFFFAOYSA-N -1 3 441.456 1.647 50 0 IDAAHM COc1ccc(-n2c3c(c(=O)[n-]c2=O)[C@](NC(=O)C(C)(C)C)(C(F)(F)F)C(=O)N3)cc1 ZINC000002863665 555846383 /nfs/dbraw/zinc/84/63/83/555846383.db2.gz YXXBMHYZFHIKEB-GOSISDBHSA-N -1 3 440.378 1.406 50 0 IDAAHM CCCCCNC(=O)CCNC(=O)NCc1nc2c(cnn2-c2ccccc2)c(=O)[n-]1 ZINC000013720079 556289397 /nfs/dbraw/zinc/28/93/97/556289397.db2.gz OCWRBYLUPDYEBB-UHFFFAOYSA-N -1 3 425.493 1.605 50 0 IDAAHM COC(=O)c1ccc2c(c1)[n-]c(=S)n(CCCC(=O)NCCN1CCCCC1)c2=O ZINC000032959256 556540940 /nfs/dbraw/zinc/54/09/40/556540940.db2.gz SZIVVLQSNKCSEK-UHFFFAOYSA-N -1 3 432.546 1.854 50 0 IDAAHM O=C(NC[C@@H]1CCCO1)c1ccc(N2CCNCC2)c([N-]S(=O)(=O)c2ccccc2)c1 ZINC000033033670 556714488 /nfs/dbraw/zinc/71/44/88/556714488.db2.gz YGJPTTMLVAPLOJ-SFHVURJKSA-N -1 3 444.557 1.806 50 0 IDAAHM COCCNC(=O)c1ccc(N2CCNCC2)c([N-]S(=O)(=O)c2ccccc2F)c1 ZINC000033034106 556715808 /nfs/dbraw/zinc/71/58/08/556715808.db2.gz CNVIRNNBPXNMAE-UHFFFAOYSA-N -1 3 436.509 1.412 50 0 IDAAHM COC(=O)c1ccccc1NC(=O)C[C@@H](CN1CCCN(c2ncccn2)CC1)C(=O)[O-] ZINC000061721596 556730654 /nfs/dbraw/zinc/73/06/54/556730654.db2.gz IZRAXIVZIHNTQZ-INIZCTEOSA-N -1 3 441.488 1.505 50 0 IDAAHM O=C(CSc1nnc(Cc2cc(=O)[n-]c(=O)[nH]2)n1-c1ccccc1)NC1CCCC1 ZINC000017192535 557037248 /nfs/dbraw/zinc/03/72/48/557037248.db2.gz CECPYRLCGABNSJ-UHFFFAOYSA-N -1 3 426.502 1.386 50 0 IDAAHM C[C@@H](OC(=O)c1ccc(Cl)c(S(=O)(=O)[N-]C(C)(C)C)c1)C(=O)N1CCNC1=O ZINC000023277540 557153386 /nfs/dbraw/zinc/15/33/86/557153386.db2.gz SBKUMHMDJVVRGV-SNVBAGLBSA-N -1 3 431.898 1.514 50 0 IDAAHM C[C@H](OC(=O)c1ccc(Cl)c(S(=O)(=O)[N-]C(C)(C)C)c1)C(=O)N1CCNC1=O ZINC000023277542 557153412 /nfs/dbraw/zinc/15/34/12/557153412.db2.gz SBKUMHMDJVVRGV-JTQLQIEISA-N -1 3 431.898 1.514 50 0 IDAAHM O=c1c(CN2CCSCC2)coc([O-])c1CN1CCn2c(nnc2C(F)(F)F)C1 ZINC000101372958 557278936 /nfs/dbraw/zinc/27/89/36/557278936.db2.gz LPCHFXFVGDGTLP-UHFFFAOYSA-N -1 3 431.440 1.520 50 0 IDAAHM C[N-]S(=O)(=O)c1ccc(CNC(=O)[C@](N)(c2cccc(F)c2)C(F)(F)F)s1 ZINC000225702888 557766720 /nfs/dbraw/zinc/76/67/20/557766720.db2.gz RSTHJRNJHZBGSQ-CQSZACIVSA-N -1 3 425.429 1.828 50 0 IDAAHM O=C(CSc1nnc(Cc2cc(=O)[n-]c(=O)[nH]2)n1-c1ccccc1)N1CCCCC1 ZINC000006577010 562947416 /nfs/dbraw/zinc/94/74/16/562947416.db2.gz AITDWBCAVYKSFG-UHFFFAOYSA-N -1 3 426.502 1.339 50 0 aggregator IDAAHM CCOC(=O)[C@H](C)Sc1nnc(Cc2cc(=O)[n-]c(=O)[nH]2)n1-c1cccc(OC)c1 ZINC000006578191 562948077 /nfs/dbraw/zinc/94/80/77/562948077.db2.gz KTCDLRSNASOVQY-NSHDSACASA-N -1 3 431.474 1.287 50 0 aggregator IDAAHM Cc1ccc(/C=C/S(=O)(=O)[N-]CC(=O)OCC(=O)Nc2ccc(C(N)=O)cc2)cc1 ZINC000009671620 562975226 /nfs/dbraw/zinc/97/52/26/562975226.db2.gz FZGMRPQEZXDIDW-ZHACJKMWSA-N -1 3 431.470 1.166 50 0 IDAAHM COc1nc(C[N-]S(=O)(=O)c2ccc(-c3coc(C)n3)cc2)nc(N2CCOCC2)n1 ZINC000575606749 568878230 /nfs/dbraw/zinc/87/82/30/568878230.db2.gz LFPCUDFIVDYLEP-UHFFFAOYSA-N -1 3 446.489 1.159 50 0 IDAAHM O=C(c1nc(-c2csc(S(=O)(=O)[N-]Cc3cccs3)c2)no1)N1CCOCC1 ZINC000065097566 569103904 /nfs/dbraw/zinc/10/39/04/569103904.db2.gz WFEFLPRXZJGRCR-UHFFFAOYSA-N -1 3 440.528 1.811 50 0 IDAAHM O=C(CCn1[n-]c(=O)c2ccccc2c1=O)N1CCC(C(=O)N2CCCCCC2)CC1 ZINC000006987505 569116175 /nfs/dbraw/zinc/11/61/75/569116175.db2.gz PDQGOLNUBSXQCK-UHFFFAOYSA-N -1 3 426.517 1.721 50 0 IDAAHM Cc1c2ccc([O-])cc2oc(=O)c1CC(=O)NCCN1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2 ZINC000524732237 569126842 /nfs/dbraw/zinc/12/68/42/569126842.db2.gz RDJLNTNYJQEVSE-SJORKVTESA-N -1 3 449.507 1.747 50 0 biogenic IDAAHM NC(=O)c1nnn(-c2ccc([N-]S(=O)(=O)c3ccc(OC(F)(F)F)cc3)cc2)n1 ZINC000070999753 569149257 /nfs/dbraw/zinc/14/92/57/569149257.db2.gz PYZWCSVBHWTKNW-UHFFFAOYSA-N -1 3 428.352 1.461 50 0 IDAAHM C[C@@H](CNC(=O)CC[N-]S(=O)(=O)c1ccc(F)c(F)c1)CNC(=O)OC(C)(C)C ZINC000089900671 569167120 /nfs/dbraw/zinc/16/71/20/569167120.db2.gz TVWIWCFDOHSGPL-LBPRGKRZSA-N -1 3 435.493 1.910 50 0 IDAAHM Cc1ccc(C)c(-n2c(Cc3cc(=O)[n-]c(=O)[nH]3)nnc2SCC(=O)N2CCCC2)c1 ZINC000017026625 569171148 /nfs/dbraw/zinc/17/11/48/569171148.db2.gz HGWNUWVISYZKEL-UHFFFAOYSA-N -1 3 440.529 1.566 50 0 IDAAHM Cc1cccc(C(=O)N[C@]2(C(F)(F)F)C(=O)Nc3c2c(=O)[n-]c(=O)n3-c2ccccc2)c1 ZINC000002192530 569190828 /nfs/dbraw/zinc/19/08/28/569190828.db2.gz BWEKLYWSBNAZDB-FQEVSTJZSA-N -1 3 444.369 1.974 50 0 IDAAHM COC(=O)[C@@]([N-]S(=O)(=O)c1ccccc1)(NC(=O)Cc1ccccc1)C(F)(F)F ZINC000002196989 569191500 /nfs/dbraw/zinc/19/15/00/569191500.db2.gz MAZHBSSHTLHGBP-KRWDZBQOSA-N -1 3 430.404 1.755 50 0 IDAAHM C[N-]S(=O)(=O)c1cc(NC(=O)c2ccc3c(c2)CCN3S(C)(=O)=O)ccc1F ZINC000328592294 569317169 /nfs/dbraw/zinc/31/71/69/569317169.db2.gz OXLOYXFQYBZYMZ-UHFFFAOYSA-N -1 3 427.479 1.308 50 0 IDAAHM COc1ccc([C@H]2CC(=O)Nc3nc(N4CCN(C)CC4)[n-]c(=O)c32)c(OC)c1OC ZINC000670416124 569403138 /nfs/dbraw/zinc/40/31/38/569403138.db2.gz OGKNMGDZVLYJOO-CYBMUJFWSA-N -1 3 429.477 1.434 50 0 IDAAHM COc1ccc(NC(=O)c2ccc(NC(=O)COC(=O)c3c[nH]c(=O)[n-]c3=O)cc2)cc1 ZINC000002638202 569413237 /nfs/dbraw/zinc/41/32/37/569413237.db2.gz UIVMXEAWQRVTFV-UHFFFAOYSA-N -1 3 438.396 1.120 50 0 IDAAHM CCCN(CC1CC1)C(=O)COC(=O)[C@H](C)[N-]S(=O)(=O)c1cccc2nsnc21 ZINC000002643367 569413878 /nfs/dbraw/zinc/41/38/78/569413878.db2.gz ZGIBWZGIVHJYCQ-LBPRGKRZSA-N -1 3 440.547 1.550 50 0 IDAAHM NS(=O)(=O)c1ccc(NC(=O)c2cccc(S(=O)(=O)[N-]CC(F)(F)F)c2)cc1 ZINC000003335458 569446584 /nfs/dbraw/zinc/44/65/84/569446584.db2.gz NFYXSNSRIOLPHU-UHFFFAOYSA-N -1 3 437.421 1.427 50 0 IDAAHM Cc1ccccc1Nc1nc(N)nc(COC(=O)Cn2[n-]c(=O)c3ccccc3c2=O)n1 ZINC000008825946 569477516 /nfs/dbraw/zinc/47/75/16/569477516.db2.gz HIBQHHLTGRKXPG-UHFFFAOYSA-N -1 3 433.428 1.252 50 0 IDAAHM COC(=O)c1sccc1S(=O)(=O)[N-]CCN1CCN(C(=O)OC(C)(C)C)CC1 ZINC000040119096 569489337 /nfs/dbraw/zinc/48/93/37/569489337.db2.gz PUWVFJMGEISUTD-UHFFFAOYSA-N -1 3 433.552 1.366 50 0 IDAAHM COCCCNC(=O)c1cnc2ccc(S(=O)(=O)N3C[C@H](C)C[C@@H](C)C3)cc2c1[O-] ZINC000009495448 569541089 /nfs/dbraw/zinc/54/10/89/569541089.db2.gz SLEKRNPRZNRSQL-HUUCEWRRSA-N -1 3 435.546 1.961 50 0 IDAAHM O=C(CSc1nc2c(cnn2-c2ccccc2)c(=O)[n-]1)NCCN1C(=O)CSC1=O ZINC000009588430 569549921 /nfs/dbraw/zinc/54/99/21/569549921.db2.gz JVLYWGNYEKLQFI-UHFFFAOYSA-N -1 3 444.498 1.013 50 0 IDAAHM CCOC(=O)[C@@H]1CCCN(c2nc3c(c(=O)[n-]2)C(C(=O)Nc2ccccc2)CC(=O)N3)C1 ZINC000035580966 521123965 /nfs/dbraw/zinc/12/39/65/521123965.db2.gz UDRIHXBXCAHQGU-HIFRSBDPSA-N -1 3 439.472 1.614 50 0 IDAAHM COC(=O)[C@@](O)(COC(=O)c1cccc(Cl)c1)[C@@]([O-])(c1nccn1C)C(F)(F)F ZINC000012558700 523827391 /nfs/dbraw/zinc/82/73/91/523827391.db2.gz HALOWZHOEAFVJB-HOTGVXAUSA-N -1 3 436.770 1.585 50 0 IDAAHM Cc1cccc(NC(=O)CN2CCN(C(=O)Cn3[n-]c(=O)c4ccccc4c3=O)CC2)c1C ZINC000018147792 524592699 /nfs/dbraw/zinc/59/26/99/524592699.db2.gz VUMKTEZEXPFPAF-UHFFFAOYSA-N -1 3 449.511 1.502 50 0 IDAAHM COc1ccc([N-]S(=O)(=O)c2cc(C(=O)N[C@@H]3CCS(=O)(=O)C3)ccc2C)cc1 ZINC000012557035 524687275 /nfs/dbraw/zinc/68/72/75/524687275.db2.gz ORVULNYUMGQHKD-MRXNPFEDSA-N -1 3 438.527 1.721 50 0 IDAAHM COc1nn(C)cc1C(=O)[N-]c1nnc(SCC(=O)NCCc2ccccc2)s1 ZINC000021011216 525089445 /nfs/dbraw/zinc/08/94/45/525089445.db2.gz WGRBHMDTKKZZBN-UHFFFAOYSA-N -1 3 432.531 1.984 50 0 IDAAHM Cc1[nH]c(=O)[n-]c(=O)c1S(=O)(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1 ZINC000020489244 525401888 /nfs/dbraw/zinc/40/18/88/525401888.db2.gz UXIMBHDBENQQBR-UHFFFAOYSA-N -1 3 440.525 1.468 50 0 IDAAHM C[C@@H](O)[C@H]([N-]S(=O)(=O)c1ccc(Cl)c(Cl)c1)C(=O)OCC(=O)c1ccc[nH]1 ZINC000012622610 525858763 /nfs/dbraw/zinc/85/87/63/525858763.db2.gz DPIHNOBLJUNDCM-PSLIRLAXSA-N -1 3 435.285 1.775 50 0 IDAAHM Cc1cc(-c2ccc(S(=O)(=O)[N-]CCc3ccc(S(N)(=O)=O)cc3)s2)on1 ZINC000020978432 526041109 /nfs/dbraw/zinc/04/11/09/526041109.db2.gz KBFHJZJYMSRULD-UHFFFAOYSA-N -1 3 427.529 1.880 50 0 IDAAHM O=C(N[C@]1(C(F)(F)F)C(=O)Nc2c1c(=O)[n-]c(=O)n2-c1ccccc1)c1cccs1 ZINC000002207708 527087859 /nfs/dbraw/zinc/08/78/59/527087859.db2.gz JMGUMSDHGHZOML-KRWDZBQOSA-N -1 3 436.371 1.727 50 0 IDAAHM Cc1ccccc1-n1c2c(c(=O)[n-]c1=O)[C@](NC(=O)c1ccccc1)(C(F)(F)F)C(=O)N2 ZINC000002875233 555851735 /nfs/dbraw/zinc/85/17/35/555851735.db2.gz OMQDXAARMZQCMI-HXUWFJFHSA-N -1 3 444.369 1.974 50 0 IDAAHM Cc1ccccc1-n1c2c(c(=O)[n-]c1=O)[C@@](NC(=O)c1ccccc1)(C(F)(F)F)C(=O)N2 ZINC000002875232 555851818 /nfs/dbraw/zinc/85/18/18/555851818.db2.gz OMQDXAARMZQCMI-FQEVSTJZSA-N -1 3 444.369 1.974 50 0 IDAAHM Cc1ccc(C(=O)N[C@]2(C(F)(F)F)C(=O)Nc3c2c(=O)[n-]c(=O)n3-c2ccccc2)cc1 ZINC000002885277 555857817 /nfs/dbraw/zinc/85/78/17/555857817.db2.gz IAVYYLJDNHFNJY-FQEVSTJZSA-N -1 3 444.369 1.974 50 0 IDAAHM CC(=O)Nc1ccc(S(=O)(=O)[N-][C@]2(C(F)(F)F)NC(=O)N(C3CCCC3)C2=O)cc1 ZINC000003612996 555941086 /nfs/dbraw/zinc/94/10/86/555941086.db2.gz JGTIFUXZSKORNG-MRXNPFEDSA-N -1 3 448.423 1.881 50 0 IDAAHM Cn1c(CCNC(=O)[C@H]2COc3ccccc3O2)nc2cc([N-]S(C)(=O)=O)ccc21 ZINC000013691308 556280675 /nfs/dbraw/zinc/28/06/75/556280675.db2.gz CAWCRBGPNAUEGN-GOSISDBHSA-N -1 3 430.486 1.444 50 0 IDAAHM COc1cccc(S(=O)(=O)[N-]c2cnc(N3CCNCC3)c(C(=O)N3CCCC3)c2)c1 ZINC000065025319 556302230 /nfs/dbraw/zinc/30/22/30/556302230.db2.gz XNWDZRURWMMTLB-UHFFFAOYSA-N -1 3 445.545 1.537 50 0 IDAAHM Cc1noc(C)c1S(=O)(=O)[N-][C@H](C)C(=O)NCC(=O)Nc1ccc(F)c(F)c1F ZINC000014158066 556377926 /nfs/dbraw/zinc/37/79/26/556377926.db2.gz LBLNWNVGUJBDTB-MRVPVSSYSA-N -1 3 434.396 1.130 50 0 IDAAHM COc1ccc(-c2nc(CN3CCN(C(=O)c4cn(C)c(=O)[n-]c4=O)CC3)cs2)cc1 ZINC000032913313 556587657 /nfs/dbraw/zinc/58/76/57/556587657.db2.gz MYPLYTKYGXLFAW-UHFFFAOYSA-N -1 3 441.513 1.164 50 0 IDAAHM CSCC[C@@H](NC(N)=O)C(=O)Nc1ccc(S(=O)(=O)[N-]CC(F)(F)F)cc1 ZINC000061525770 556638533 /nfs/dbraw/zinc/63/85/33/556638533.db2.gz PXUHKSVLMBUKCL-LLVKDONJSA-N -1 3 428.458 1.256 50 0 IDAAHM COc1ccc([N-]S(=O)(=O)c2ccc(N3C(=O)[C@@H](C)CS3(=O)=O)cc2)cc1OC ZINC000011858249 556663592 /nfs/dbraw/zinc/66/35/92/556663592.db2.gz VCZBIOOEPBBGAQ-LBPRGKRZSA-N -1 3 440.499 1.817 50 0 IDAAHM Cc1cc(N2C(=O)CCS2(=O)=O)ccc1S(=O)(=O)[N-]c1ccc2c(c1)OCCO2 ZINC000011904224 556670083 /nfs/dbraw/zinc/67/00/83/556670083.db2.gz IKXWQKPQNMDGSZ-UHFFFAOYSA-N -1 3 438.483 1.634 50 0 IDAAHM COCCNC(=O)c1ccc(N2CCNCC2)c([N-]S(=O)(=O)c2ccc(F)cc2)c1 ZINC000033034079 556715246 /nfs/dbraw/zinc/71/52/46/556715246.db2.gz PVCDSVWVTZFUKF-UHFFFAOYSA-N -1 3 436.509 1.412 50 0 IDAAHM COC(=O)c1ccccc1NC(=O)C[C@H](CN1CCN(Cc2cccnc2)CC1)C(=O)[O-] ZINC000072403440 556823459 /nfs/dbraw/zinc/82/34/59/556823459.db2.gz VQALZEFBAJQSMB-GOSISDBHSA-N -1 3 440.500 1.715 50 0 IDAAHM O=C([O-])[C@H](CC(=O)Nc1ccc2c(c1)OCO2)CN1CCN(Cc2cccnc2)CC1 ZINC000072405252 556840233 /nfs/dbraw/zinc/84/02/33/556840233.db2.gz YHYZLQMQKNHZFQ-QGZVFWFLSA-N -1 3 426.473 1.658 50 0 IDAAHM CN(C)S(=O)(=O)c1ccc(C[N-]S(=O)(=O)c2ccc3c(c2)CCC(=O)N3)s1 ZINC000010678870 556999609 /nfs/dbraw/zinc/99/96/09/556999609.db2.gz MXJLBPQBBYFYEB-UHFFFAOYSA-N -1 3 429.545 1.362 50 0 IDAAHM CN(C)CCNC(=O)c1ccc2c(c1)[n-]c(=S)n(Cc1ccc3c(c1)OCO3)c2=O ZINC000023212057 557108407 /nfs/dbraw/zinc/10/84/07/557108407.db2.gz STMFZCUBZBZBTH-UHFFFAOYSA-N -1 3 426.498 1.754 50 0 IDAAHM Cc1noc(C)c1S(=O)(=O)[N-]CCC(=O)N1CCN(Cc2ccc3c(c2)CCO3)CC1 ZINC000023995589 557131273 /nfs/dbraw/zinc/13/12/73/557131273.db2.gz REWSPDGTBXWZGN-UHFFFAOYSA-N -1 3 448.545 1.239 50 0 IDAAHM CC(=O)C(Sc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)o1)=C(C)[O-] ZINC000101403374 557280353 /nfs/dbraw/zinc/28/03/53/557280353.db2.gz JFIZXWHPPRAYAD-UHFFFAOYSA-N -1 3 425.488 1.396 50 0 IDAAHM CCn1c(CCNC(=O)c2ccccc2F)nnc1SCC(=O)[N-]C1=NCCS1 ZINC000013956060 557398016 /nfs/dbraw/zinc/39/80/16/557398016.db2.gz QTHPTPPYBDLJBU-UHFFFAOYSA-N -1 3 436.538 1.721 50 0 IDAAHM CC(C)(C)OC(=O)N[C@H](C(=O)N1CCN(C(=O)c2cccc([O-])c2)CC1)C1CCOCC1 ZINC000225767213 557774769 /nfs/dbraw/zinc/77/47/69/557774769.db2.gz NMVQIZIIXNPQIR-IBGZPJMESA-N -1 3 447.532 1.997 50 0 IDAAHM CC(=O)[N-]C1=NN(C(C)=O)[C@](C)(CS(=O)(=O)c2ccc(Br)cc2)S1 ZINC000000859555 557831543 /nfs/dbraw/zinc/83/15/43/557831543.db2.gz BLZGCWQSLYVNMK-AWEZNQCLSA-N -1 3 434.337 1.941 50 0 IDAAHM O=C(N[C@@]1(C(F)(F)F)C(=O)Nc2c1c(=O)[n-]c(=O)n2-c1ccccc1)c1ccccc1 ZINC000003640604 557849882 /nfs/dbraw/zinc/84/98/82/557849882.db2.gz DGNSHDORJARQCX-LJQANCHMSA-N -1 3 430.342 1.666 50 0 IDAAHM O=C(N[C@@]1(C(F)(F)F)C(=O)Nc2c1c(=O)[n-]c(=O)n2-c1ccc(F)cc1)c1ccccc1 ZINC000003641293 562937223 /nfs/dbraw/zinc/93/72/23/562937223.db2.gz UFCNPCMLOACNPX-LJQANCHMSA-N -1 3 448.332 1.805 50 0 IDAAHM CN(Cc1ccccc1)C(=O)c1cnc2ccc(S(=O)(=O)N3CCOCC3)cc2c1[O-] ZINC000006180949 562946431 /nfs/dbraw/zinc/94/64/31/562946431.db2.gz UPIKKBYZEMQZLM-UHFFFAOYSA-N -1 3 441.509 1.821 50 0 IDAAHM CCN(CC)S(=O)(=O)c1ccc2ncc(C(=O)N3CCC4(CC3)OCCO4)c([O-])c2c1 ZINC000006296569 568882378 /nfs/dbraw/zinc/88/23/78/568882378.db2.gz OELQPJWIYOVZKC-UHFFFAOYSA-N -1 3 449.529 1.538 50 0 IDAAHM Cc1ccc(/C=C/S(=O)(=O)[N-]CC(=O)OCC(=O)Nc2ccc3c(c2)OCCO3)cc1 ZINC000009986055 568884264 /nfs/dbraw/zinc/88/42/64/568884264.db2.gz YPMWFBXUMXGFFH-DHZHZOJOSA-N -1 3 446.481 1.838 50 0 IDAAHM C[N-]S(=O)(=O)c1cc(C(=O)O[C@H](C)C(=O)Nc2sccc2C(N)=O)ccc1Cl ZINC000013010931 568900149 /nfs/dbraw/zinc/90/01/49/568900149.db2.gz SBQWNJRGOLAJIE-MRVPVSSYSA-N -1 3 445.906 1.593 50 0 IDAAHM COc1cc([C@H](CC(=O)NCC(=O)N2CCCC2)c2oc(C)cc(=O)c2[O-])ccc1O ZINC000524730816 568904202 /nfs/dbraw/zinc/90/42/02/568904202.db2.gz YKCVLZVXRNJEFI-HNNXBMFYSA-N -1 3 430.457 1.629 50 0 biogenic IDAAHM CCCNC(=O)c1cc([N-]S(=O)(=O)c2ccc(OC)cc2)cnc1N1CCNCC1 ZINC000065025129 569090351 /nfs/dbraw/zinc/09/03/51/569090351.db2.gz SWEKHXLFRVGWEW-UHFFFAOYSA-N -1 3 433.534 1.440 50 0 IDAAHM COCCNC(=O)c1cc([N-]S(=O)(=O)c2cc(C)ccc2C)cnc1N1CCNCC1 ZINC000065025190 569090403 /nfs/dbraw/zinc/09/04/03/569090403.db2.gz ZOCKPGOWHULFIC-UHFFFAOYSA-N -1 3 447.561 1.285 50 0 IDAAHM CCCCNC(=O)c1cc([N-]S(=O)(=O)c2cccc(OC)c2)cnc1N1CCNCC1 ZINC000065025330 569090611 /nfs/dbraw/zinc/09/06/11/569090611.db2.gz LGZGNGBNDBOIIL-UHFFFAOYSA-N -1 3 447.561 1.831 50 0 IDAAHM COc1cc([C@@H](CC(=O)N[C@@H]2C=CS(=O)(=O)C2)c2oc(C)cc(=O)c2[O-])ccc1O ZINC000524731797 569126561 /nfs/dbraw/zinc/12/65/61/569126561.db2.gz KQRGDAUIDRPQMW-ZIAGYGMSSA-N -1 3 435.454 1.317 50 0 biogenic IDAAHM COC(=O)[C@@H](CS(=O)(=O)[N-]C[C@H](c1ccc(C)o1)N1CCOCC1)c1ccccc1 ZINC000170603699 569143587 /nfs/dbraw/zinc/14/35/87/569143587.db2.gz SOHXCDIRPFKHMN-RBUKOAKNSA-N -1 3 436.530 1.838 50 0 IDAAHM CN(Cc1nc2ccsc2c(=O)[n-]1)C(=O)CNC(=O)c1ccc(Br)o1 ZINC000014372109 569158808 /nfs/dbraw/zinc/15/88/08/569158808.db2.gz VOAVFOSFYVMPTE-UHFFFAOYSA-N -1 3 425.264 1.729 50 0 IDAAHM COc1ccc([N-]S(=O)(=O)c2cc(C(=O)N3C[C@H]4OCCN(C)[C@H]4C3)ccc2C)cc1 ZINC000089651309 569160647 /nfs/dbraw/zinc/16/06/47/569160647.db2.gz DNJALXHLHKTVCD-VQTJNVASSA-N -1 3 445.541 1.959 50 0 IDAAHM CN(C)Cc1nc(C(C)(C)[N-]S(=O)(=O)c2ccc(OCCn3cccn3)cc2)no1 ZINC000253428531 569267643 /nfs/dbraw/zinc/26/76/43/569267643.db2.gz LNEWOULBQJJBBW-UHFFFAOYSA-N -1 3 434.522 1.620 50 0 IDAAHM Cc1ccc(C=CS(=O)(=O)[N-]CC(=O)OCC(=O)c2ccc3c(c2)NC(=O)CO3)cc1 ZINC000009464139 569296478 /nfs/dbraw/zinc/29/64/78/569296478.db2.gz PBFJDVDUZUUBRL-CMDGGOBGSA-N -1 3 444.465 1.642 50 0 IDAAHM CCCS(=O)(=O)[N-]c1ccc(S(=O)(=O)Oc2ccc(-n3cnnn3)cc2)cc1F ZINC000095449630 569367647 /nfs/dbraw/zinc/36/76/47/569367647.db2.gz PPBPKLIPNSXGLX-UHFFFAOYSA-N -1 3 441.466 1.721 50 0 IDAAHM Cc1ccc(NC(=O)CN(C)C(=O)COC(=O)CCNC(=O)c2ccc(C)cc2[O-])cc1 ZINC000095952841 569376714 /nfs/dbraw/zinc/37/67/14/569376714.db2.gz LBNXSLGNIAFZDV-UHFFFAOYSA-N -1 3 441.484 1.769 50 0 IDAAHM CCCn1c(=O)[n-]c(=O)c2c(C(=O)NC[C@](C)(O)CC(=O)OCC)cc(C(C)C)nc21 ZINC000096011908 569380036 /nfs/dbraw/zinc/38/00/36/569380036.db2.gz DBPVETXWVWAYQO-OAQYLSRUSA-N -1 3 434.493 1.052 50 0 IDAAHM COC(=O)/C=C1\SCC(=O)N1CCCOC(=O)c1cccc([N-]S(C)(=O)=O)c1 ZINC000096134139 569385902 /nfs/dbraw/zinc/38/59/02/569385902.db2.gz SJASCQQVLJDXFC-GDNBJRDFSA-N -1 3 428.488 1.195 50 0 IDAAHM CNC(=O)NC(=O)[C@@H](c1ccccc1)N1CCC([N-]S(=O)(=O)c2cccs2)CC1 ZINC000057611566 569440214 /nfs/dbraw/zinc/44/02/14/569440214.db2.gz RMCJSVVQLDVIJS-QGZVFWFLSA-N -1 3 436.559 1.688 50 0 IDAAHM NS(=O)(=O)c1ccc(C[N-]S(=O)(=O)c2c(F)cc(F)cc2Br)cc1 ZINC000003403766 569449819 /nfs/dbraw/zinc/44/98/19/569449819.db2.gz IDNCFCUPDUJQFV-UHFFFAOYSA-N -1 3 441.275 1.853 50 0 IDAAHM Cn1c(CCNC(=O)c2ccc(Cl)cc2)nnc1SCC(=O)[N-]C1=NCCS1 ZINC000009263933 569517260 /nfs/dbraw/zinc/51/72/60/569517260.db2.gz DJFOFEPROABUBE-UHFFFAOYSA-N -1 3 438.966 1.752 50 0 IDAAHM CC(C)CNC(=O)COC(=O)C[N-]S(=O)(=O)c1ccc(Br)cc1Cl ZINC000009464137 569537626 /nfs/dbraw/zinc/53/76/26/569537626.db2.gz MXRSGVASUKQVIL-UHFFFAOYSA-N -1 3 441.731 1.696 50 0 IDAAHM CC[C@]1(C)NC(=O)N([N-]C(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCC3)c2)C1=O ZINC000009498752 569541389 /nfs/dbraw/zinc/54/13/89/569541389.db2.gz OKJUAZJJFRABKT-SFHVURJKSA-N -1 3 442.925 1.880 50 0 IDAAHM O=C([O-])[C@@H](CC(=O)Nc1ccc2c(c1)OCCO2)CN1CCN(Cc2ccccn2)CC1 ZINC000071279139 569573499 /nfs/dbraw/zinc/57/34/99/569573499.db2.gz YXMCCJQAAGIHKE-KRWDZBQOSA-N -1 3 440.500 1.700 50 0 IDAAHM O=C1CS[C@H](c2ccccc2)N1N=c1nc(N2CCOCC2)nc(N2CCOCC2)[n-]1 ZINC000000711134 132229619 /nfs/dbraw/zinc/22/96/19/132229619.db2.gz JJMMFKMSGDBJDS-QGZVFWFLSA-N -1 3 443.533 1.146 50 0 IDAAHM CC(C)CC(=O)N[C@]1(C(F)(F)F)C(=O)Nc2c1c(=O)[n-]c(=O)n2-c1ccc(F)cc1 ZINC000012401297 519604113 /nfs/dbraw/zinc/60/41/13/519604113.db2.gz IZAJENFSQINQFJ-KRWDZBQOSA-N -1 3 428.342 1.537 50 0 IDAAHM CC(C)CN1CCO[C@H](CNC(=O)c2ccc(Cl)c(S(=O)(=O)[N-]C3CC3)c2)C1 ZINC000022693649 519730776 /nfs/dbraw/zinc/73/07/76/519730776.db2.gz ULOWPZTVVAOJRU-MRXNPFEDSA-N -1 3 429.970 1.867 50 0 IDAAHM CCOC(=O)C1CCN(Cc2nc(=O)c3c(C)c(C(=O)OCCOC)sc3[n-]2)CC1 ZINC000021323906 520576105 /nfs/dbraw/zinc/57/61/05/520576105.db2.gz OUOSMBVIRVXANV-UHFFFAOYSA-N -1 3 437.518 1.871 50 0 IDAAHM COC(=O)[C@](O)(COC(=O)c1cccc(Cl)c1)[C@@]([O-])(c1nccn1C)C(F)(F)F ZINC000012558702 524007039 /nfs/dbraw/zinc/00/70/39/524007039.db2.gz HALOWZHOEAFVJB-CVEARBPZSA-N -1 3 436.770 1.585 50 0 IDAAHM COc1ccc(F)cc1S(=O)(=O)[N-]C[C@H](c1ccc2c(c1)OCO2)N1CCOCC1 ZINC000022851217 524325868 /nfs/dbraw/zinc/32/58/68/524325868.db2.gz QVZRXTUJHXAAPG-MRXNPFEDSA-N -1 3 438.477 1.915 50 0 IDAAHM C[C@H](O)[C@H]([N-]S(=O)(=O)c1ccc(Cl)c(Cl)c1)C(=O)OCC(=O)N1CCCC1 ZINC000020822221 525843806 /nfs/dbraw/zinc/84/38/06/525843806.db2.gz GORPBNYZKORCSS-BONVTDFDSA-N -1 3 439.317 1.187 50 0 IDAAHM Cc1noc(C)c1S(=O)(=O)[N-]CCC(=O)N1CCC(n2c3ccccc3[nH]c2=O)CC1 ZINC000012891097 526553785 /nfs/dbraw/zinc/55/37/85/526553785.db2.gz LXYQBJJYNFKJTN-UHFFFAOYSA-N -1 3 447.517 1.467 50 0 IDAAHM O=c1ccc(S(=O)(=O)N2CCCC2)cn1Cc1nc(=O)c2c3c(sc2[n-]1)CCCC3 ZINC000012815040 527486256 /nfs/dbraw/zinc/48/62/56/527486256.db2.gz IFUBLIDPZCRZTH-UHFFFAOYSA-N -1 3 446.554 1.858 50 0 IDAAHM Nc1ncnc2sc3c(c21)CCN(C(=O)CC[N-]S(=O)(=O)c1ccccc1F)C3 ZINC000012606113 527576765 /nfs/dbraw/zinc/57/67/65/527576765.db2.gz YUEDOBDGNAENJE-UHFFFAOYSA-N -1 3 435.506 1.666 50 0 IDAAHM O=C(N[C@@]1(C(F)(F)F)C(=O)Nc2c1c(=O)[n-]c(=O)n2-c1ccccc1)c1cccs1 ZINC000002207709 555758085 /nfs/dbraw/zinc/75/80/85/555758085.db2.gz JMGUMSDHGHZOML-QGZVFWFLSA-N -1 3 436.371 1.727 50 0 IDAAHM CCN1CCC[C@@H]1CNC(=O)C(=O)Nc1ccc(S(=O)(=O)[N-]c2cc(C)on2)cc1 ZINC000013731505 556295773 /nfs/dbraw/zinc/29/57/73/556295773.db2.gz HIGHFYZONSDZFF-OAHLLOKOSA-N -1 3 435.506 1.323 50 0 IDAAHM COCCn1c(N)c(N(Cc2ccccc2)C(=O)c2cccnc2SC)c(=O)[n-]c1=O ZINC000014507160 556419760 /nfs/dbraw/zinc/41/97/60/556419760.db2.gz NUULRNKYOKHMBG-UHFFFAOYSA-N -1 3 441.513 1.729 50 0 IDAAHM CCN(CC)S(=O)(=O)c1cccc(NC(=O)c2cnc3c(c2)c(=O)[n-]c(=O)n3CC)c1 ZINC000029519681 556477193 /nfs/dbraw/zinc/47/71/93/556477193.db2.gz ASIHAMNMCOAXGN-UHFFFAOYSA-N -1 3 445.501 1.388 50 0 IDAAHM O=C([O-])[C@@H](CC(=O)Nc1ccc2c(c1)OCCO2)CN1CCN(Cc2cccnc2)CC1 ZINC000071283426 556559678 /nfs/dbraw/zinc/55/96/78/556559678.db2.gz XGBFBRKHVIFTSP-SFHVURJKSA-N -1 3 440.500 1.700 50 0 IDAAHM O=S(=O)([N-]CCN1CCN(S(=O)(=O)c2ccccc2F)CC1)c1ccccc1F ZINC000034872249 556585042 /nfs/dbraw/zinc/58/50/42/556585042.db2.gz AUKMXDXZSDDFHK-UHFFFAOYSA-N -1 3 445.513 1.250 50 0 IDAAHM Cc1nc(N2CCN(C)CC2)ncc1-c1cc(=O)[n-]c(N2CCN(c3ccccc3)CC2)n1 ZINC000036235698 556595077 /nfs/dbraw/zinc/59/50/77/556595077.db2.gz XDSYPHIHYXDNOO-UHFFFAOYSA-N -1 3 446.559 1.614 50 0 IDAAHM O=C([N-]c1cccc(F)c1)c1nnc(C(=O)N2CCC(C(=O)N3CCOCC3)CC2)s1 ZINC000033024553 556695887 /nfs/dbraw/zinc/69/58/87/556695887.db2.gz RKLGBQLZPXCAAH-UHFFFAOYSA-N -1 3 447.492 1.641 50 0 IDAAHM O=C(CC[N-]S(=O)(=O)c1c(Cl)cccc1Cl)OCC(=O)N1CCOCC1 ZINC000032945222 557028604 /nfs/dbraw/zinc/02/86/04/557028604.db2.gz IXWNMZLBOMRDGC-UHFFFAOYSA-N -1 3 425.290 1.064 50 0 IDAAHM CC(C)NS(=O)(=O)c1cccc(CNC(=O)Cn2[n-]c(=O)c3ccccc3c2=O)c1 ZINC000023111586 557064089 /nfs/dbraw/zinc/06/40/89/557064089.db2.gz ZBLKBXMMZDVMFG-UHFFFAOYSA-N -1 3 430.486 1.105 50 0 IDAAHM COc1cc(CNC(=O)[C@H](C)[N-]S(=O)(=O)c2c(C)noc2C)ccc1OC(F)F ZINC000024077309 557135464 /nfs/dbraw/zinc/13/54/64/557135464.db2.gz ZETSCVJSFIEFHR-JTQLQIEISA-N -1 3 433.433 1.885 50 0 IDAAHM Cc1cc(OC2CCN(C(=O)CC[N-]S(=O)(=O)c3ccccc3F)CC2)cc(=O)o1 ZINC000206972165 557168545 /nfs/dbraw/zinc/16/85/45/557168545.db2.gz LAGIIGSLDXJBCV-UHFFFAOYSA-N -1 3 438.477 1.826 50 0 IDAAHM COc1cc([C@@H](CC(=O)NCCc2ncn(C)n2)c2oc(C)cc(=O)c2[O-])ccc1O ZINC000604405173 557248700 /nfs/dbraw/zinc/24/87/00/557248700.db2.gz LRVVAJBWKMXSET-CQSZACIVSA-N -1 3 428.445 1.377 50 0 biogenic IDAAHM CC1CCC2(CC1)NC(=O)N(CN1CCC([N-]S(=O)(=O)c3cccs3)CC1)C2=O ZINC000027534890 557264489 /nfs/dbraw/zinc/26/44/89/557264489.db2.gz WMQDXNWYCNINRW-UHFFFAOYSA-N -1 3 440.591 1.949 50 0 IDAAHM O=c1c(CN2CCOCC2)coc([O-])c1CN1CCN(CCOc2ccc(F)cc2)CC1 ZINC000101374410 557281063 /nfs/dbraw/zinc/28/10/63/557281063.db2.gz MSQTVNGLORSYPN-UHFFFAOYSA-N -1 3 447.507 1.513 50 0 IDAAHM O=c1occ(CN2CCOCC2)c([O-])c1CN1CCN(CCOc2ccc(F)cc2)CC1 ZINC000101374410 557281069 /nfs/dbraw/zinc/28/10/69/557281069.db2.gz MSQTVNGLORSYPN-UHFFFAOYSA-N -1 3 447.507 1.513 50 0 IDAAHM CCCn1c(=O)[n-]nc1SCC(=O)N1CCN(S(=O)(=O)Cc2ccccc2)CC1 ZINC000018523955 557829381 /nfs/dbraw/zinc/82/93/81/557829381.db2.gz HDHPANMGDRHYRM-UHFFFAOYSA-N -1 3 439.563 1.160 50 0 IDAAHM O=C(N[C@]1(C(F)(F)F)C(=O)Nc2c1c(=O)[n-]c(=O)n2-c1ccc(F)cc1)c1cccnc1 ZINC000001850699 562924852 /nfs/dbraw/zinc/92/48/52/562924852.db2.gz VLVQBCPQUOXMNL-SFHVURJKSA-N -1 3 449.320 1.200 50 0 IDAAHM CCOC(=O)[C@H](C)Sc1nnc(Cc2cc(=O)[n-]c(=O)[nH]2)n1-c1ccc(Cl)cc1 ZINC000006577452 562947592 /nfs/dbraw/zinc/94/75/92/562947592.db2.gz NVANLPJIGKGRNG-JTQLQIEISA-N -1 3 435.893 1.932 50 0 IDAAHM CCOc1ccc(-n2c(Cc3cc(=O)[n-]c(=O)[nH]3)nnc2S[C@@H](C)C(=O)OC)cc1 ZINC000006578197 562948036 /nfs/dbraw/zinc/94/80/36/562948036.db2.gz ZKANHMPJCSXUGP-NSHDSACASA-N -1 3 431.474 1.287 50 0 IDAAHM COc1ccc(NC(=O)[C@H](c2ccc(OC)cc2)N(C)C(=O)C[C@@H]2NC(=O)[N-]C2=O)cc1 ZINC000008690845 562963313 /nfs/dbraw/zinc/96/33/13/562963313.db2.gz GRYCXMKNKLYEBT-HKUYNNGSSA-N -1 3 440.456 1.440 50 0 IDAAHM COCCN(CCOC)S(=O)(=O)c1ccc(C(=O)[N-]c2nnc(CSC)o2)cc1 ZINC000009416809 562970432 /nfs/dbraw/zinc/97/04/32/562970432.db2.gz PVVBSCOCLDVQBS-UHFFFAOYSA-N -1 3 444.535 1.468 50 0 IDAAHM COC(=O)c1sccc1S(=O)(=O)[N-]CC1CCN(C(=O)c2snnc2C)CC1 ZINC000043958300 568744669 /nfs/dbraw/zinc/74/46/69/568744669.db2.gz BGDNIFPVMWJJDO-UHFFFAOYSA-N -1 3 444.560 1.525 50 0 IDAAHM Cn1c(=O)oc2ccc(S(=O)(=O)[N-]c3cc4c(cc3F)N(C)S(=O)(=O)N4C)cc21 ZINC000575612366 568879438 /nfs/dbraw/zinc/87/94/38/568879438.db2.gz LZVGLAIMGVESJI-UHFFFAOYSA-N -1 3 442.450 1.202 50 0 IDAAHM C[C@]1(c2ccccc2)NC(=O)N([N-]C(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)C1=O ZINC000013100172 568926069 /nfs/dbraw/zinc/92/60/69/568926069.db2.gz PFZPCOYJEPDTEZ-OAQYLSRUSA-N -1 3 442.497 1.583 50 0 IDAAHM COC(=O)C[C@@H](c1ccc(F)c(F)c1)c1oc(CN2CCN(C=O)CC2)cc(=O)c1[O-] ZINC000524734184 569127431 /nfs/dbraw/zinc/12/74/31/569127431.db2.gz GOQOEBSYDWOFIJ-HNNXBMFYSA-N -1 3 436.411 1.593 50 0 IDAAHM COc1ccc(Br)cc1S(=O)(=O)[N-][C@@H]1CCCC[C@H]1NS(C)(=O)=O ZINC000170596389 569141932 /nfs/dbraw/zinc/14/19/32/569141932.db2.gz AUUXOZJFNJBRNP-VXGBXAGGSA-N -1 3 441.369 1.596 50 0 IDAAHM COc1ccc2[nH]c3c(c2c1)CCN[C@@H]3c1c([O-])[nH]c(=O)n(-c2cccc(OC)c2)c1=O ZINC000016996545 569169970 /nfs/dbraw/zinc/16/99/70/569169970.db2.gz CMISKXBIKZBGPM-HXUWFJFHSA-N -1 3 434.452 1.965 50 0 biogenic IDAAHM COc1ccc2[nH]c3c(c2c1)CCN[C@@H]3c1c(=O)[nH]c(=O)n(-c2cccc(OC)c2)c1[O-] ZINC000016996545 569169971 /nfs/dbraw/zinc/16/99/71/569169971.db2.gz CMISKXBIKZBGPM-HXUWFJFHSA-N -1 3 434.452 1.965 50 0 biogenic IDAAHM COc1ccc2[nH]c3c(c2c1)CCN[C@H]3c1c([O-])[nH]c(=O)n(-c2cccc(OC)c2)c1=O ZINC000016996542 569169997 /nfs/dbraw/zinc/16/99/97/569169997.db2.gz CMISKXBIKZBGPM-FQEVSTJZSA-N -1 3 434.452 1.965 50 0 biogenic IDAAHM COc1ccc2[nH]c3c(c2c1)CCN[C@H]3c1c(=O)[nH]c(=O)n(-c2cccc(OC)c2)c1[O-] ZINC000016996542 569169998 /nfs/dbraw/zinc/16/99/98/569169998.db2.gz CMISKXBIKZBGPM-FQEVSTJZSA-N -1 3 434.452 1.965 50 0 biogenic IDAAHM C[C@H](NC(=O)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@H]21)C(=O)Nc1ccccc1[O-] ZINC000002133895 569185061 /nfs/dbraw/zinc/18/50/61/569185061.db2.gz LPLHLJDAFSPKOR-MXTDPGEGSA-N -1 3 436.461 1.232 50 0 biogenic IDAAHM O=C(N[C@@]1(C(F)(F)F)C(=O)Nc2c1c(=O)[n-]c(=O)n2-c1ccc(F)cc1)c1ccco1 ZINC000002237522 569212469 /nfs/dbraw/zinc/21/24/69/569212469.db2.gz DKBOEFCISTZZHZ-QGZVFWFLSA-N -1 3 438.293 1.398 50 0 IDAAHM CSCc1nnc([N-]C(=O)c2ccc(S(=O)(=O)N3C[C@H](C)O[C@@H](C)C3)cc2)o1 ZINC000002457016 569314484 /nfs/dbraw/zinc/31/44/84/569314484.db2.gz ZSFDUIBEVPCLQN-RYUDHWBXSA-N -1 3 426.520 1.983 50 0 IDAAHM COc1c2c(cc3c1[C@H](c1c([O-])[nH]c(=O)n(-c4ccc(C)cc4)c1=O)N(C)CC3)OCO2 ZINC000020111635 569334571 /nfs/dbraw/zinc/33/45/71/569334571.db2.gz KXIJSSQQEJKUKK-GOSISDBHSA-N -1 3 437.452 1.854 50 0 biogenic IDAAHM COc1c2c(cc3c1[C@H](c1c(=O)[nH]c(=O)n(-c4ccc(C)cc4)c1[O-])N(C)CC3)OCO2 ZINC000020111635 569334572 /nfs/dbraw/zinc/33/45/72/569334572.db2.gz KXIJSSQQEJKUKK-GOSISDBHSA-N -1 3 437.452 1.854 50 0 biogenic IDAAHM CCOc1ccc(-n2c([O-])c([C@@H]3NCCc4cc(OC)c(OC)cc43)c(=O)[nH]c2=O)cc1 ZINC000020113891 569334582 /nfs/dbraw/zinc/33/45/82/569334582.db2.gz GSVXWGPGZDCDBV-HXUWFJFHSA-N -1 3 439.468 1.882 50 0 biogenic IDAAHM COc1ccc(OC)c(C(c2oc(CO)cc(=O)c2[O-])c2oc(CO)cc(=O)c2O)c1 ZINC000096114093 569382655 /nfs/dbraw/zinc/38/26/55/569382655.db2.gz WEXCGFSYEPEIOJ-UHFFFAOYSA-N -1 3 432.381 1.186 50 0 biogenic IDAAHM CC(C)C[N-]S(=O)(=O)c1cc(C(=O)OCC(=O)NC(N)=O)c(Cl)cc1Cl ZINC000002621865 569411158 /nfs/dbraw/zinc/41/11/58/569411158.db2.gz JUCIOKODRKTIKE-UHFFFAOYSA-N -1 3 426.278 1.279 50 0 IDAAHM Cc1cc(C)c(S(=O)(=O)N2CCN(C(=O)Cc3c(C)nc(C)[n-]c3=O)CC2)c(C)c1 ZINC000031210377 569454878 /nfs/dbraw/zinc/45/48/78/569454878.db2.gz WNZXKNAQVXAFST-UHFFFAOYSA-N -1 3 432.546 1.388 50 0 IDAAHM Cc1[nH]c(=O)[n-]c(=O)c1S(=O)(=O)N1CCC[C@@H](C(=O)Nc2cccc3ccccc32)C1 ZINC000031806954 569457536 /nfs/dbraw/zinc/45/75/36/569457536.db2.gz RDBFEMRBRDNVRW-OAHLLOKOSA-N -1 3 442.497 1.564 50 0 IDAAHM O=C([N-]N1C(=O)NC2(CCCCC2)C1=O)c1cccc(S(=O)(=O)N2CCCCC2)c1 ZINC000008762417 569474353 /nfs/dbraw/zinc/47/43/53/569474353.db2.gz SLUJUBAKBITNKB-UHFFFAOYSA-N -1 3 434.518 1.761 50 0 IDAAHM C[C@]1(c2cccc(NC(=O)CCN3C(=O)NC4(CCCCC4)C3=O)c2)NC(=O)[N-]C1=O ZINC000040111196 569488810 /nfs/dbraw/zinc/48/88/10/569488810.db2.gz TULLARGKWHFAIF-HXUWFJFHSA-N -1 3 427.461 1.325 50 0 IDAAHM CCSc1nnc([N-]C(=O)c2ccc(OC)c(S(=O)(=O)N3CCOCC3)c2)s1 ZINC000009545750 569546123 /nfs/dbraw/zinc/54/61/23/569546123.db2.gz ZQEMHNUFUCPPPI-UHFFFAOYSA-N -1 3 444.560 1.932 50 0 IDAAHM C[C@@]1(c2ccccc2)NC(=O)N([N-]C(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)C1=O ZINC000009766574 569566905 /nfs/dbraw/zinc/56/69/05/569566905.db2.gz LHGVOANAUXJEQK-NRFANRHFSA-N -1 3 442.497 1.583 50 0 IDAAHM CCOC(=O)c1sc(NC(=O)CSc2[n-]c(=O)nc(C)c2C(=O)OCC)nc1C ZINC000010213766 569579104 /nfs/dbraw/zinc/57/91/04/569579104.db2.gz CZXOFJDCLGUFDO-UHFFFAOYSA-N -1 3 440.503 1.927 50 0 IDAAHM CC(C)(C)n1ncc2c1ncn([N-]C(=O)c1ccc(S(=O)(=O)N3CCCC3)cc1)c2=O ZINC000010250947 569579862 /nfs/dbraw/zinc/57/98/62/569579862.db2.gz MZAVRCNDSZHSBW-UHFFFAOYSA-N -1 3 444.517 1.516 50 0 IDAAHM COc1ccc(-n2nnc(C(=O)[N-]c3nc4ccc(S(C)(=O)=O)cc4s3)n2)cc1 ZINC000077100318 569585334 /nfs/dbraw/zinc/58/53/34/569585334.db2.gz XITPPAIRJBKSMC-UHFFFAOYSA-N -1 3 430.471 1.936 50 0 IDAAHM O=C(C[N-]S(=O)(=O)/C=C/c1ccccc1)OCC(=O)N1CC(=O)Nc2ccccc21 ZINC000003355403 132264469 /nfs/dbraw/zinc/26/44/69/132264469.db2.gz QVHFPCPVTSIJGB-ZHACJKMWSA-N -1 3 429.454 1.105 50 0 IDAAHM CCOc1ccccc1-n1c([O-])c([C@H]2NCCc3cc(OC)c(OC)cc32)c(=O)[nH]c1=O ZINC000020533320 521443781 /nfs/dbraw/zinc/44/37/81/521443781.db2.gz WMAYRRXFEDSKDT-FQEVSTJZSA-N -1 3 439.468 1.882 50 0 IDAAHM COC(=O)c1ccc(C(=O)OC)c(S(=O)(=O)[N-]N=c2ccc(C(F)(F)F)c[nH]2)c1 ZINC000012558100 521982020 /nfs/dbraw/zinc/98/20/20/521982020.db2.gz DDOIFKLSQGPVAX-UHFFFAOYSA-N -1 3 433.364 1.979 50 0 IDAAHM COc1ccc(OC)c(NC(=O)C2CC(=O)Nc3nc(N4CCCCC4)[n-]c(=O)c32)c1 ZINC000012322894 524864883 /nfs/dbraw/zinc/86/48/83/524864883.db2.gz KYDJFKLAGUTNJT-ZDUSSCGKSA-N -1 3 427.461 1.842 50 0 IDAAHM C[C@@H](O)[C@@H]([N-]S(=O)(=O)c1ccc(Cl)c(Cl)c1)C(=O)OCC(=O)N1CCCC1 ZINC000020822212 525847934 /nfs/dbraw/zinc/84/79/34/525847934.db2.gz GORPBNYZKORCSS-MEBBXXQBSA-N -1 3 439.317 1.187 50 0 IDAAHM O=C(C1CC1)N1CCN(c2nc(CN3CCN(c4ccccc4F)CC3)cc(=O)[n-]2)CC1 ZINC000035926277 526286441 /nfs/dbraw/zinc/28/64/41/526286441.db2.gz WUXYDXGBFQBDBE-UHFFFAOYSA-N -1 3 440.523 1.290 50 0 IDAAHM O=C(Cn1cnc2ccccc2c1=O)Nc1ccc(S(=O)(=O)[N-]CC(F)(F)F)cc1 ZINC000012821862 527404182 /nfs/dbraw/zinc/40/41/82/527404182.db2.gz BMDSBZOPVFPAMX-UHFFFAOYSA-N -1 3 440.403 1.876 50 0 IDAAHM COC(=O)C1C(C)=NC(=S)N[C@H]1c1cc(I)c([O-])c(OC)c1 ZINC000000683708 555539018 /nfs/dbraw/zinc/53/90/18/555539018.db2.gz CGUUSQFBHXCWTM-NSHDSACASA-N -1 3 434.255 1.971 50 0 IDAAHM O=S(=O)([N-]CC1CCN(S(=O)(=O)c2ccccc2)CC1)c1cccc2nonc21 ZINC000001030301 555605620 /nfs/dbraw/zinc/60/56/20/555605620.db2.gz HKCIFICGBTVPCI-UHFFFAOYSA-N -1 3 436.515 1.602 50 0 IDAAHM Cc1ccc(C(=O)N[C@@]2(C(F)(F)F)C(=O)Nc3c2c(=O)[n-]c(=O)n3-c2ccccc2)cc1 ZINC000002885278 555857735 /nfs/dbraw/zinc/85/77/35/555857735.db2.gz IAVYYLJDNHFNJY-HXUWFJFHSA-N -1 3 444.369 1.974 50 0 IDAAHM CN(C)S(=O)(=O)c1cccc(COC(=O)c2sccc2S(=O)(=O)[N-]C2CC2)c1 ZINC000010564852 556071003 /nfs/dbraw/zinc/07/10/03/556071003.db2.gz AHSMWLAZUURNME-UHFFFAOYSA-N -1 3 444.556 1.796 50 0 IDAAHM CCCCCCNC(=O)CCNC(=O)NCc1nc2c(cnn2-c2ccccc2)c(=O)[n-]1 ZINC000013736252 556297855 /nfs/dbraw/zinc/29/78/55/556297855.db2.gz QBDIOZKLLLIKQK-UHFFFAOYSA-N -1 3 439.520 1.995 50 0 IDAAHM C[C@H]([N-]S(=O)(=O)c1ccc(Cl)c(Cl)c1)C(=O)N(C)[C@@H]1CCS(=O)(=O)C1 ZINC000032780671 556346006 /nfs/dbraw/zinc/34/60/06/556346006.db2.gz JINXFUKNXMPJEC-VHSXEESVSA-N -1 3 429.347 1.306 50 0 IDAAHM C[C@@H]([N-]S(=O)(=O)c1ccccc1F)C(=O)N1CCC(n2c(=O)[nH]c3ccccc32)CC1 ZINC000014244440 556404259 /nfs/dbraw/zinc/40/42/59/556404259.db2.gz PBZAZSJSPBHDJO-CQSZACIVSA-N -1 3 446.504 1.999 50 0 IDAAHM CS(=O)(=O)c1ccc2nc([N-]C(=O)c3nc(S(C)(=O)=O)ncc3Cl)sc2c1 ZINC000016751395 556637576 /nfs/dbraw/zinc/63/75/76/556637576.db2.gz YRYTUXMIYPZOLE-UHFFFAOYSA-N -1 3 446.919 1.799 50 0 IDAAHM COC(=O)c1cccc([N-]S(=O)(=O)c2ccc(N3C(=O)CCS3(=O)=O)cc2C)c1 ZINC000011904664 556670419 /nfs/dbraw/zinc/67/04/19/556670419.db2.gz UXJNNRULLDXXNC-UHFFFAOYSA-N -1 3 438.483 1.649 50 0 IDAAHM Cc1[nH]c(=O)[n-]c(=O)c1S(=O)(=O)N1CCC[C@H](C(=O)N[C@H]2CCCc3ccccc32)C1 ZINC000245255041 556683940 /nfs/dbraw/zinc/68/39/40/556683940.db2.gz DYDVOMCBBZHTHK-RDJZCZTQSA-N -1 3 446.529 1.791 50 0 IDAAHM O=C(c1ccc(N2CCNCC2)c([N-]S(=O)(=O)c2ccccc2)c1)N1CCOCC1 ZINC000033033035 556713574 /nfs/dbraw/zinc/71/35/74/556713574.db2.gz NJDIEFHXMMWLDF-UHFFFAOYSA-N -1 3 430.530 1.369 50 0 IDAAHM O=C(c1ccc(N2CCNCC2)c([N-]S(=O)(=O)c2cccs2)c1)N1CCOCC1 ZINC000033033304 556714092 /nfs/dbraw/zinc/71/40/92/556714092.db2.gz NOKOEPHOVQTZSD-UHFFFAOYSA-N -1 3 436.559 1.431 50 0 IDAAHM COCCNC(=O)c1ccc(N2CCNCC2)c([N-]S(=O)(=O)c2ccc(C)c(C)c2)c1 ZINC000033034098 556715818 /nfs/dbraw/zinc/71/58/18/556715818.db2.gz STMOKTAVYXHLIS-UHFFFAOYSA-N -1 3 446.573 1.890 50 0 IDAAHM COCCNC(=O)c1ccc(N2CCNCC2)c([N-]S(=O)(=O)c2cccc(OC)c2)c1 ZINC000033034125 556715874 /nfs/dbraw/zinc/71/58/74/556715874.db2.gz GDPMGMMNPLIWJH-UHFFFAOYSA-N -1 3 448.545 1.282 50 0 IDAAHM O=C([O-])[C@@H](CC(=O)Nc1ccc2c(c1)OCCO2)CN1CCN(c2ccccn2)CC1 ZINC000061721726 556730096 /nfs/dbraw/zinc/73/00/96/556730096.db2.gz PKYPCWNBUAQACD-INIZCTEOSA-N -1 3 426.473 1.704 50 0 IDAAHM COc1ccc([C@@H]2N[C@H](C(=O)[O-])[C@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@H]23)c(OC)c1OC ZINC000020131178 556987707 /nfs/dbraw/zinc/98/77/07/556987707.db2.gz DJUHLCLAQVXCJB-QAETUUGQSA-N -1 3 444.415 1.755 50 0 IDAAHM O=C(CNC(=O)c1cccc([O-])c1)OCC(=O)N1CCN(C(=O)Nc2ccccc2)CC1 ZINC000097165554 556994606 /nfs/dbraw/zinc/99/46/06/556994606.db2.gz MMHASOHKDZKYOI-UHFFFAOYSA-N -1 3 440.456 1.042 50 0 IDAAHM Cc1ccc(NC(=O)NC(=O)COC(=O)C[N-]S(=O)(=O)c2ccccc2F)c(C)c1 ZINC000023551303 557097797 /nfs/dbraw/zinc/09/77/97/557097797.db2.gz PADGHSGPJWERIS-UHFFFAOYSA-N -1 3 437.449 1.612 50 0 IDAAHM COc1ccc(-c2nc(SC(C(C)=O)=C(C)[O-])c3c(=O)n(C)c(=O)n(C)c3n2)cc1 ZINC000100830862 557190620 /nfs/dbraw/zinc/19/06/20/557190620.db2.gz FYQYQYRCMMLLSM-UHFFFAOYSA-N -1 3 428.470 1.342 50 0 IDAAHM CN1C(=O)[N-]C(=O)[C@@]2(Cc3ccccc3N3CCN(Cc4ccc5c(c4)OCO5)C[C@@H]32)C1=O ZINC000018039514 557232551 /nfs/dbraw/zinc/23/25/51/557232551.db2.gz OUTMWUYZKMKNAI-YKSBVNFPSA-N -1 3 448.479 1.357 50 0 IDAAHM COC(=O)/C=C1/SCC(=O)N1CCCOC(=O)c1cccc([N-]S(C)(=O)=O)c1 ZINC000102771637 557381951 /nfs/dbraw/zinc/38/19/51/557381951.db2.gz SJASCQQVLJDXFC-XNTDXEJSSA-N -1 3 428.488 1.195 50 0 IDAAHM O=S(=O)([N-]CCN1CCOCC1)c1cc(Br)ccc1Br ZINC000019618985 557506649 /nfs/dbraw/zinc/50/66/49/557506649.db2.gz JCHATPVPIFUSDN-UHFFFAOYSA-N -1 3 428.146 1.822 50 0 IDAAHM CCc1noc(C)c1C(=O)N(Cc1ccccc1)c1c(N)n(CCOC)c(=O)[n-]c1=O ZINC000009253847 562968481 /nfs/dbraw/zinc/96/84/81/562968481.db2.gz CWKQNEZIUQFDSQ-UHFFFAOYSA-N -1 3 427.461 1.471 50 0 IDAAHM CCOC(=O)N1CCN(C(=O)CSc2nc3c(cnn3-c3ccccc3)c(=O)[n-]2)CC1 ZINC000013132622 562985020 /nfs/dbraw/zinc/98/50/20/562985020.db2.gz AGIHWURHXLZWOW-UHFFFAOYSA-N -1 3 442.501 1.502 50 0 IDAAHM C[C@H]([N-]S(=O)(=O)c1cccc2nsnc21)C(=O)OCC(=O)N[C@H]1CCCC[C@@H]1C ZINC000019076933 568636944 /nfs/dbraw/zinc/63/69/44/568636944.db2.gz OTLGGJKPIWALSS-AVGNSLFASA-N -1 3 440.547 1.596 50 0 IDAAHM Cc1cc(=NC(=O)[C@@H]2CCCN(c3nc(C)cc(C)n3)C2)n([C@H]2CCS(=O)(=O)C2)[n-]1 ZINC000334159208 568751129 /nfs/dbraw/zinc/75/11/29/568751129.db2.gz DRAPEIYAROKVMC-SJORKVTESA-N -1 3 432.550 1.235 50 0 IDAAHM Cc1cc(=NC(=O)[C@@H]2CCCN(c3nc(C)cc(C)n3)C2)n([C@@H]2CCS(=O)(=O)C2)[n-]1 ZINC000334159206 568751158 /nfs/dbraw/zinc/75/11/58/568751158.db2.gz DRAPEIYAROKVMC-IAGOWNOFSA-N -1 3 432.550 1.235 50 0 IDAAHM CS(=O)(=O)c1ccc(Br)c(S(=O)(=O)[N-]Cc2csc(=O)[nH]2)c1 ZINC000083989562 568788770 /nfs/dbraw/zinc/78/87/70/568788770.db2.gz UCDDHXWUXYOAQT-UHFFFAOYSA-N -1 3 427.323 1.081 50 0 IDAAHM O=C(C1CC1)N1CCN(c2nc(CN3CCN(Cc4ccccc4)CC3)cc(=O)[n-]2)CC1 ZINC000035926321 568931625 /nfs/dbraw/zinc/93/16/25/568931625.db2.gz RJXHPZRTXJIIIT-UHFFFAOYSA-N -1 3 436.560 1.146 50 0 IDAAHM CCCCC(=O)N1CCN(c2nc(CN3CCN(c4ccccc4)CC3)cc(=O)[n-]2)CC1 ZINC000035925314 568931660 /nfs/dbraw/zinc/93/16/60/568931660.db2.gz XJFJMRVMZLOEKD-UHFFFAOYSA-N -1 3 438.576 1.931 50 0 IDAAHM CC[C@@H](C)NC(=O)COC(=O)c1ccc(Cl)c(S(=O)(=O)[N-]C[C@@H]2CCCO2)c1 ZINC000036228991 568978453 /nfs/dbraw/zinc/97/84/53/568978453.db2.gz RMXBDFAGPSILAI-OCCSQVGLSA-N -1 3 432.926 1.869 50 0 IDAAHM COCCNC(=O)c1cc([N-]S(=O)(=O)c2ccc(C)c(C)c2)cnc1N1CCNCC1 ZINC000065025237 569090552 /nfs/dbraw/zinc/09/05/52/569090552.db2.gz SKEKGRBLMGSERE-UHFFFAOYSA-N -1 3 447.561 1.285 50 0 IDAAHM O=C(c1nnc(-c2csc(S(=O)(=O)[N-]C[C@@H]3CCCO3)c2)o1)N1CCCCC1 ZINC000065098964 569104872 /nfs/dbraw/zinc/10/48/72/569104872.db2.gz JZIVSOIWJRXMQC-ZDUSSCGKSA-N -1 3 426.520 1.882 50 0 IDAAHM COC(=O)C[C@](C)(NC(=O)c1ccc(F)c(S(=O)(=O)[N-]C2CC2)c1)c1ccncc1 ZINC000170600782 569142944 /nfs/dbraw/zinc/14/29/44/569142944.db2.gz CTPBXDPKSRIBEX-FQEVSTJZSA-N -1 3 435.477 1.870 50 0 IDAAHM COC(=O)c1sccc1NC(=O)C[C@@H](CN1CCN(c2ccccn2)CC1)C(=O)[O-] ZINC000071282637 569151011 /nfs/dbraw/zinc/15/10/11/569151011.db2.gz CEAUVEBGJXBDDC-AWEZNQCLSA-N -1 3 432.502 1.781 50 0 IDAAHM COC(=O)c1sccc1NC(=O)C[C@H](CN1CCN(c2ccccn2)CC1)C(=O)[O-] ZINC000071282638 569151017 /nfs/dbraw/zinc/15/10/17/569151017.db2.gz CEAUVEBGJXBDDC-CQSZACIVSA-N -1 3 432.502 1.781 50 0 IDAAHM CCCCCCn1cc(S(=O)(=O)[N-]c2ccc(NC(=O)C3CC3)nc2)c(=O)[nH]c1=O ZINC000089953416 569168700 /nfs/dbraw/zinc/16/87/00/569168700.db2.gz WUTHZPLBXHUSBP-UHFFFAOYSA-N -1 3 435.506 1.661 50 0 IDAAHM Cc1cccc(-n2c(Cc3cc(=O)[n-]c(=O)[nH]3)nnc2SCC(=O)NC2CCCC2)c1 ZINC000017135564 569174413 /nfs/dbraw/zinc/17/44/13/569174413.db2.gz LEQWYZLZPRUAHH-UHFFFAOYSA-N -1 3 440.529 1.694 50 0 IDAAHM CCOc1ccc(S(=O)(=O)NCCO)cc1-c1nc2c(C(C)(C)C)nn(C)c2c(=O)[n-]1 ZINC000002290832 569267879 /nfs/dbraw/zinc/26/78/79/569267879.db2.gz ZYXYEWKVTATYOK-UHFFFAOYSA-N -1 3 449.533 1.290 50 0 IDAAHM CCN1CCN(c2nc3c(c(=O)[n-]2)[C@H](c2ccc(OC)c(OC)c2OC)CC(=O)N3)CC1 ZINC000670416063 569402966 /nfs/dbraw/zinc/40/29/66/569402966.db2.gz DPVFPTTWUHEBFH-AWEZNQCLSA-N -1 3 443.504 1.824 50 0 IDAAHM Cc1[nH]c(=O)[n-]c(=O)c1S(=O)(=O)N1CCC[C@@H](C(=O)Nc2ccc(Cl)cc2)C1 ZINC000002469198 569403919 /nfs/dbraw/zinc/40/39/19/569403919.db2.gz NSMZQNRPHVRYOL-LLVKDONJSA-N -1 3 426.882 1.064 50 0 IDAAHM Cc1[nH]c(=O)[n-]c(=O)c1S(=O)(=O)N1CCC[C@H](C(=O)Nc2ccc(C(C)C)cc2)C1 ZINC000002469226 569403969 /nfs/dbraw/zinc/40/39/69/569403969.db2.gz CZESLENUPQZSKM-HNNXBMFYSA-N -1 3 434.518 1.534 50 0 IDAAHM Cc1cc(-n2c(C)cc(C(=O)COC(=O)Cn3[n-]c(=O)c4ccccc4c3=O)c2C)no1 ZINC000003502456 569452858 /nfs/dbraw/zinc/45/28/58/569452858.db2.gz BPHXSSNOKLCLQC-UHFFFAOYSA-N -1 3 436.424 1.820 50 0 IDAAHM CCCn1c(=O)[n-]c(=O)c2c(C(=O)N3CCC[C@@H](C(=O)OCC)C3)cc(C3CC3)nc21 ZINC000032059886 569459052 /nfs/dbraw/zinc/45/90/52/569459052.db2.gz BXNRWEDRXXMABQ-CQSZACIVSA-N -1 3 428.489 1.788 50 0 IDAAHM O=C(CN1CCC(C(=O)Nc2ccccc2[O-])CC1)N(C1CC1)[C@H]1CCS(=O)(=O)C1 ZINC000008752529 569473595 /nfs/dbraw/zinc/47/35/95/569473595.db2.gz OOBNYSRSJNVAHL-KRWDZBQOSA-N -1 3 435.546 1.221 50 0 IDAAHM C[C@]1(c2cccc(NC(=O)c3ccc4c(c3)CCN4S(C)(=O)=O)c2)NC(=O)[N-]C1=O ZINC000040111099 569488774 /nfs/dbraw/zinc/48/87/74/569488774.db2.gz WZWOCSDWRIPQES-HXUWFJFHSA-N -1 3 428.470 1.316 50 0 IDAAHM C[C@]1(CSc2ccccc2C(=O)NC[C@H]2COc3ccccc3O2)NC(=O)[N-]C1=O ZINC000009167222 569509048 /nfs/dbraw/zinc/50/90/48/569509048.db2.gz FRBIYJMSRHXZGD-YEJXKQKISA-N -1 3 427.482 1.947 50 0 IDAAHM O=C(Cn1[n-]c(=O)c2ccccc2c1=O)OCc1cc(=O)n2c3c(sc2n1)CCCC3 ZINC000009592736 569550321 /nfs/dbraw/zinc/55/03/21/569550321.db2.gz YHGYBNHZOGDCCE-UHFFFAOYSA-N -1 3 438.465 1.381 50 0 IDAAHM COCCn1c(N)c(N(Cc2ccccc2)C(=O)c2cn3c(cccc3C)n2)c(=O)[n-]c1=O ZINC000009644933 569556073 /nfs/dbraw/zinc/55/60/73/569556073.db2.gz OKAAVMIOIIKDIL-UHFFFAOYSA-N -1 3 448.483 1.568 50 0 IDAAHM O=C(Cn1cc(Br)c(=O)[n-]c1=O)Nc1cccc(Cl)c1N1CCOCC1 ZINC000009906921 132331224 /nfs/dbraw/zinc/33/12/24/132331224.db2.gz GRYILIOCPMAGFF-UHFFFAOYSA-N -1 3 443.685 1.428 50 0 IDAAHM COc1cc(Br)c(CCn2c(N)c(Br)c(=O)[n-]c2=O)cc1OC ZINC000012418142 522022309 /nfs/dbraw/zinc/02/23/09/522022309.db2.gz PQRSRSOMHVJDLZ-UHFFFAOYSA-N -1 3 449.099 1.904 50 0 biogenic,in-vitro IDAAHM CN1CCN(C(=O)c2ccc(NC(=O)Cc3sc(N4CCCC4)nc3[O-])cc2)CC1 ZINC000012882950 523882585 /nfs/dbraw/zinc/88/25/85/523882585.db2.gz KIMXBIACBUIRKG-KRWDZBQOSA-N -1 3 429.546 1.497 50 0 IDAAHM C[C@H](O)[C@H]([N-]S(=O)(=O)c1ccc(Cl)c(Cl)c1)C(=O)OCC(=O)c1ccc[nH]1 ZINC000012622613 525843499 /nfs/dbraw/zinc/84/34/99/525843499.db2.gz DPIHNOBLJUNDCM-VFZGTOFNSA-N -1 3 435.285 1.775 50 0 IDAAHM O=C(NCC[N-]S(=O)(=O)c1cccs1)[C@H]1CC(=O)N(c2cccc(Cl)c2)C1 ZINC000020723559 526337942 /nfs/dbraw/zinc/33/79/42/526337942.db2.gz XFHXCSYVZOQIDJ-LBPRGKRZSA-N -1 3 427.935 1.849 50 0 IDAAHM O=C(CCn1[n-]c(=O)c2ccccc2c1=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1 ZINC000012685390 526689181 /nfs/dbraw/zinc/68/91/81/526689181.db2.gz ODYUBXVFLPGKHV-UHFFFAOYSA-N -1 3 436.468 1.565 50 0 IDAAHM Cn1cc(S(=O)(=O)N2CCCC2)cc1C(=O)OCC(=O)[N-]c1cc(C(C)(C)C)no1 ZINC000021839805 527282625 /nfs/dbraw/zinc/28/26/25/527282625.db2.gz FHHHJAPFQCEULW-UHFFFAOYSA-N -1 3 438.506 1.891 50 0 IDAAHM O=c1ccc(-c2ccc(S(=O)(=O)[N-]CCN3CCN(c4ccccc4)CC3)s2)n[nH]1 ZINC000020985107 527483396 /nfs/dbraw/zinc/48/33/96/527483396.db2.gz MZAUMOWXCZWUNS-UHFFFAOYSA-N -1 3 445.570 1.599 50 0 IDAAHM CC(=O)Nc1ccc(S(=O)(=O)[N-][C@@]2(C(F)(F)F)NC(=O)N(C3CCCC3)C2=O)cc1 ZINC000003613001 555941113 /nfs/dbraw/zinc/94/11/13/555941113.db2.gz JGTIFUXZSKORNG-INIZCTEOSA-N -1 3 448.423 1.881 50 0 IDAAHM O=C(N[C@]1(C(F)(F)F)C(=O)Nc2c1c(=O)[n-]c(=O)n2-c1ccccc1F)c1ccncc1 ZINC000003641205 555943333 /nfs/dbraw/zinc/94/33/33/555943333.db2.gz DBWVYOSUWLNSEB-SFHVURJKSA-N -1 3 449.320 1.200 50 0 IDAAHM C[C@@]1(CSc2ccccc2C(=O)N2CCN(C(=O)c3ccco3)CC2)NC(=O)[N-]C1=O ZINC000008744946 556208459 /nfs/dbraw/zinc/20/84/59/556208459.db2.gz GCTAULHHMWROSW-NRFANRHFSA-N -1 3 442.497 1.568 50 0 IDAAHM COc1cc(Br)c(CCn2c3nc(N)sc3c(=O)[n-]c2=O)cc1OC ZINC000009060982 556244238 /nfs/dbraw/zinc/24/42/38/556244238.db2.gz ISOXZQKTRXVGNV-UHFFFAOYSA-N -1 3 427.280 1.751 50 0 IDAAHM C[C@@H]([N-]S(=O)(=O)c1ccc(Cl)c(Cl)c1)C(=O)N(C)[C@@H]1CCS(=O)(=O)C1 ZINC000032780669 556346042 /nfs/dbraw/zinc/34/60/42/556346042.db2.gz JINXFUKNXMPJEC-NXEZZACHSA-N -1 3 429.347 1.306 50 0 IDAAHM CSCC[C@@H]([N-]S(=O)(=O)c1ccccc1F)C(=O)NCCC(=O)N1CCCC1 ZINC000014170788 556381605 /nfs/dbraw/zinc/38/16/05/556381605.db2.gz UKIHRQFGEPOMAP-OAHLLOKOSA-N -1 3 431.555 1.354 50 0 IDAAHM O=C(c1cccc(-c2nnn[n-]2)c1)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1 ZINC000032810671 556397333 /nfs/dbraw/zinc/39/73/33/556397333.db2.gz RCBFNQFMFUQMAI-UHFFFAOYSA-N -1 3 430.465 1.543 50 0 IDAAHM O=C(c1cccc(-c2nn[n-]n2)c1)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1 ZINC000032810671 556397335 /nfs/dbraw/zinc/39/73/35/556397335.db2.gz RCBFNQFMFUQMAI-UHFFFAOYSA-N -1 3 430.465 1.543 50 0 IDAAHM O=C(Cn1[n-]c(=O)c2ccccc2c1=O)N1CCN(CCOc2ccc(Cl)cc2)CC1 ZINC000013108022 556461725 /nfs/dbraw/zinc/46/17/25/556461725.db2.gz PJYOWPNNHHAIHE-UHFFFAOYSA-N -1 3 442.903 1.566 50 0 IDAAHM Cc1cc(Br)ccc1NC(=O)CNC(=O)Cn1[n-]c(=O)c2ccccc2c1=O ZINC000013108209 556461964 /nfs/dbraw/zinc/46/19/64/556461964.db2.gz OSSPTQBAAQKBOC-UHFFFAOYSA-N -1 3 445.273 1.516 50 0 IDAAHM CCCn1c(=O)[n-]c(=O)c2c(C(=O)N3CCN(C(=O)C4CC4)CC3)cc(C3CC3)nc21 ZINC000030118288 556490704 /nfs/dbraw/zinc/49/07/04/556490704.db2.gz SLOVDWRWERRIPU-UHFFFAOYSA-N -1 3 425.489 1.067 50 0 IDAAHM CCCc1nn(C)c2c1nc(-c1cc(S(=O)(=O)N(C)CCO)ccc1OCC)[n-]c2=O ZINC000015985169 556571201 /nfs/dbraw/zinc/57/12/01/556571201.db2.gz UVAJBRFMOFTOJG-UHFFFAOYSA-N -1 3 449.533 1.288 50 0 IDAAHM O=C(NC[C@H]1CCCO1)c1ccc(N2CCNCC2)c([N-]S(=O)(=O)c2ccccc2)c1 ZINC000033033673 556714497 /nfs/dbraw/zinc/71/44/97/556714497.db2.gz YGJPTTMLVAPLOJ-GOSISDBHSA-N -1 3 444.557 1.806 50 0 IDAAHM CCc1ccc(S(=O)(=O)[N-]c2cc(C(=O)NCCOC)ccc2N2CCNCC2)cc1 ZINC000033034102 556715792 /nfs/dbraw/zinc/71/57/92/556715792.db2.gz IBYRIPXDSKFQFH-UHFFFAOYSA-N -1 3 446.573 1.836 50 0 IDAAHM COc1ccc(F)cc1S(=O)(=O)[N-]CCn1nc(-c2cccnc2)n(C2CC2)c1=O ZINC000206640845 556825929 /nfs/dbraw/zinc/82/59/29/556825929.db2.gz KKOGBKDCNBEERO-UHFFFAOYSA-N -1 3 433.465 1.568 50 0 IDAAHM O=C(COC(=O)CC[N-]S(=O)(=O)c1ccccc1F)Nc1nnc(-c2ccccc2)o1 ZINC000008881905 556850589 /nfs/dbraw/zinc/85/05/89/556850589.db2.gz YULMXWLMUWWQPX-UHFFFAOYSA-N -1 3 448.432 1.726 50 0 IDAAHM CS(=O)(=O)N1CCc2cc([N-]S(=O)(=O)c3ccc(N4CCCC4=O)cc3)ccc21 ZINC000019819405 556922439 /nfs/dbraw/zinc/92/24/39/556922439.db2.gz BJONTUXFOZVVNI-UHFFFAOYSA-N -1 3 435.527 1.936 50 0 IDAAHM CCOC(=O)[C@H]1CCCN(c2nc3c(c(=O)[n-]2)C(C(=O)Nc2ccccc2)CC(=O)N3)C1 ZINC000019821439 556924387 /nfs/dbraw/zinc/92/43/87/556924387.db2.gz UDRIHXBXCAHQGU-DZGCQCFKSA-N -1 3 439.472 1.614 50 0 IDAAHM CCOC(=O)[C@H](C)Sc1nnc(Cc2cc(=O)[n-]c(=O)[nH]2)n1-c1cc(C)ccc1C ZINC000017296778 557046852 /nfs/dbraw/zinc/04/68/52/557046852.db2.gz TWKAJKABRORCLA-ZDUSSCGKSA-N -1 3 429.502 1.895 50 0 IDAAHM CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)N=c3cc[n-]n3[C@@H](C)C3CC3)c2)CC1 ZINC000588078950 557080436 /nfs/dbraw/zinc/08/04/36/557080436.db2.gz AKTSTBCYFFXNFM-HNNXBMFYSA-N -1 3 445.545 1.381 50 0 IDAAHM Cc1nc2ncnn2c(C)c1CCC(=O)N1CCC([N-]S(=O)(=O)c2cccs2)CC1 ZINC000025066211 557193863 /nfs/dbraw/zinc/19/38/63/557193863.db2.gz CELDBZAJBGGECM-UHFFFAOYSA-N -1 3 448.574 1.705 50 0 IDAAHM Cc1nc(N2CCOCC2)[n-]c(=O)c1CCC(=O)NC[C@H](c1cccs1)N1CCCC1 ZINC000025383991 557206714 /nfs/dbraw/zinc/20/67/14/557206714.db2.gz PDLLGSQPXXSLRA-GOSISDBHSA-N -1 3 445.589 1.862 50 0 IDAAHM CS(=O)(=O)[N-]c1cccc(C(=O)OCC(=O)N2CCN(c3ccccc3F)CC2)c1 ZINC000014639073 557346717 /nfs/dbraw/zinc/34/67/17/557346717.db2.gz RJKKSEHCLWTWDO-UHFFFAOYSA-N -1 3 435.477 1.703 50 0 IDAAHM CCn1c(CNC(=O)c2ccc3c(c2)OCO3)nnc1SCC(=O)[N-]C1=NCCS1 ZINC000013956056 557398003 /nfs/dbraw/zinc/39/80/03/557398003.db2.gz WYAVRIRFHCURPG-UHFFFAOYSA-N -1 3 448.530 1.268 50 0 IDAAHM CCN(c1ccc(C(F)(F)F)cc1)S(=O)(=O)c1cnc2c(c1)c(=O)[n-]c(=O)n2C ZINC000225396376 557718296 /nfs/dbraw/zinc/71/82/96/557718296.db2.gz HQEVLZPUEZRPCB-UHFFFAOYSA-N -1 3 428.392 1.856 50 0 IDAAHM CC(=O)[N-]C1=NN(C(C)=O)[C@@](C)(CS(=O)(=O)c2ccc(Br)cc2)S1 ZINC000000859557 557831597 /nfs/dbraw/zinc/83/15/97/557831597.db2.gz BLZGCWQSLYVNMK-CQSZACIVSA-N -1 3 434.337 1.941 50 0 IDAAHM CCOC(=O)[C@@H](C)Sc1nnc(Cc2cc(=O)[n-]c(=O)[nH]2)n1-c1cccc(OC)c1 ZINC000006578190 562948071 /nfs/dbraw/zinc/94/80/71/562948071.db2.gz KTCDLRSNASOVQY-LLVKDONJSA-N -1 3 431.474 1.287 50 0 aggregator IDAAHM CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)[N-]c3nnc(C4CC4)o3)cc2)CC1 ZINC000008684029 562962089 /nfs/dbraw/zinc/96/20/89/562962089.db2.gz DHPNILFNRGTKHL-UHFFFAOYSA-N -1 3 449.489 1.662 50 0 IDAAHM C[C@H]([N-]S(=O)(=O)c1ccccc1F)C(=O)OCC(=O)Nc1ccc2c(c1)OCCO2 ZINC000009439105 562971098 /nfs/dbraw/zinc/97/10/98/562971098.db2.gz BOXVOJJETRJOQB-LBPRGKRZSA-N -1 3 438.433 1.446 50 0 IDAAHM C[C@H]([N-]S(=O)(=O)c1cccc2nsnc21)C(=O)OCC(=O)N[C@@H]1CCCC[C@H]1C ZINC000019076936 568637114 /nfs/dbraw/zinc/63/71/14/568637114.db2.gz OTLGGJKPIWALSS-FRRDWIJNSA-N -1 3 440.547 1.596 50 0 IDAAHM COc1ccc(F)cc1S(=O)(=O)[N-]CCN1CCN(C(=O)c2cccs2)CC1 ZINC000044226975 568750122 /nfs/dbraw/zinc/75/01/22/568750122.db2.gz GSQDTEUILZOERC-UHFFFAOYSA-N -1 3 427.523 1.632 50 0 IDAAHM CCOC(=O)CCc1c(C)c2ccc(=O)c(CN[C@@]3(C)CCS(=O)(=O)C3)c-2oc1[O-] ZINC000334158311 568750892 /nfs/dbraw/zinc/75/08/92/568750892.db2.gz FYMHJINDMAWQOQ-NRFANRHFSA-N -1 3 437.514 1.921 50 0 IDAAHM Cc1cc(=NC(=O)[C@H]2CCCN(c3nc(C)cc(C)n3)C2)n([C@H]2CCS(=O)(=O)C2)[n-]1 ZINC000334159207 568751136 /nfs/dbraw/zinc/75/11/36/568751136.db2.gz DRAPEIYAROKVMC-IRXDYDNUSA-N -1 3 432.550 1.235 50 0 IDAAHM CC[C@@]1(c2ccc(OC(=O)c3ccc(N4CCCS4(=O)=O)cc3)cc2)NC(=O)[N-]C1=O ZINC000084735389 568800652 /nfs/dbraw/zinc/80/06/52/568800652.db2.gz ILDKHMQNLQWQFV-NRFANRHFSA-N -1 3 443.481 1.890 50 0 IDAAHM COc1ccc(C(c2oc(CO)cc(=O)c2[O-])c2oc(CO)cc(=O)c2O)c(OC)c1 ZINC000085876714 568838521 /nfs/dbraw/zinc/83/85/21/568838521.db2.gz KQFDCFDXMKBPOZ-UHFFFAOYSA-N -1 3 432.381 1.186 50 0 biogenic IDAAHM Cc1nnc2c(N3CC[C@H]([N-]S(=O)(=O)c4ccc(Br)s4)C3)nccn12 ZINC000575414514 568860829 /nfs/dbraw/zinc/86/08/29/568860829.db2.gz JACGIYBQTGSNIV-JTQLQIEISA-N -1 3 443.352 1.814 50 0 IDAAHM Cc1nnc2c(N3CC[C@@H]([N-]S(=O)(=O)c4ccc(Br)s4)C3)nccn12 ZINC000575414517 568860845 /nfs/dbraw/zinc/86/08/45/568860845.db2.gz JACGIYBQTGSNIV-SNVBAGLBSA-N -1 3 443.352 1.814 50 0 IDAAHM CN1c2cc(F)c([N-]S(=O)(=O)c3ccc4c(c3)OCCO4)cc2N(C)S1(=O)=O ZINC000575611544 568879268 /nfs/dbraw/zinc/87/92/68/568879268.db2.gz FZMNBGNYLBOBQD-UHFFFAOYSA-N -1 3 429.451 1.529 50 0 IDAAHM CN1c2cc(F)c([N-]S(=O)(=O)c3ccc4c(c3)CCC(=O)N4)cc2N(C)S1(=O)=O ZINC000575613114 568879535 /nfs/dbraw/zinc/87/95/35/568879535.db2.gz PMEVBAOKESQDHQ-UHFFFAOYSA-N -1 3 440.478 1.642 50 0 IDAAHM COc1ccc([C@@H]2N[C@H](C(=O)[O-])[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]23)c(OC)c1OC ZINC000226305965 568885356 /nfs/dbraw/zinc/88/53/56/568885356.db2.gz XSGQSKZQZXDUJQ-NCOADZHNSA-N -1 3 426.425 1.616 50 0 IDAAHM CCOC[C@H](O)CN(CCCOC)Cc1nc(=O)c2c(C)c(C(=O)OCC)sc2[n-]1 ZINC000036206685 568972903 /nfs/dbraw/zinc/97/29/03/568972903.db2.gz FMLBKVRXFIVWFD-CQSZACIVSA-N -1 3 441.550 1.706 50 0 IDAAHM CC[C@H](C)NC(=O)c1cc([N-]S(=O)(=O)c2ccc(OC)cc2)cnc1N1CCNCC1 ZINC000065025125 569090453 /nfs/dbraw/zinc/09/04/53/569090453.db2.gz MSCHHOGALYNHPI-HNNXBMFYSA-N -1 3 447.561 1.829 50 0 IDAAHM CCNC(=O)c1cc([N-]S(=O)(=O)c2cc(C)c(C)cc2C)cnc1N1CCNCC1 ZINC000065025288 569090657 /nfs/dbraw/zinc/09/06/57/569090657.db2.gz AOYSZQRKCWQOCB-UHFFFAOYSA-N -1 3 431.562 1.967 50 0 IDAAHM CCN1CCN(Cc2ccc([N-]S(=O)(=O)c3cc4n(c3)CCCNC4=O)cc2)CC1 ZINC000065258707 569124577 /nfs/dbraw/zinc/12/45/77/569124577.db2.gz QIGXXLICSNLFCL-UHFFFAOYSA-N -1 3 431.562 1.560 50 0 IDAAHM Cc1noc(C)c1S(=O)(=O)[N-]CCOc1ccc2nnc(-c3cccc(F)c3)n2n1 ZINC000036701447 569135605 /nfs/dbraw/zinc/13/56/05/569135605.db2.gz OLKFMRMEYGNXJY-UHFFFAOYSA-N -1 3 432.437 1.893 50 0 IDAAHM COC(=O)[C@@H](CS(=O)(=O)[N-]C[C@@H](c1ccc(C)o1)N1CCOCC1)c1ccccc1 ZINC000170603700 569143615 /nfs/dbraw/zinc/14/36/15/569143615.db2.gz SOHXCDIRPFKHMN-OALUTQOASA-N -1 3 436.530 1.838 50 0 IDAAHM COC(=O)[C@H](CS(=O)(=O)[N-]C[C@H](c1ccc(C)o1)N1CCOCC1)c1ccccc1 ZINC000170603701 569143692 /nfs/dbraw/zinc/14/36/92/569143692.db2.gz SOHXCDIRPFKHMN-RTBURBONSA-N -1 3 436.530 1.838 50 0 IDAAHM O=C([N-]n1cnc2ccccc2c1=O)c1cccc(S(=O)(=O)NC[C@@H]2CCCO2)c1 ZINC000014044072 569157593 /nfs/dbraw/zinc/15/75/93/569157593.db2.gz VXLLGHQDEBFNSE-HNNXBMFYSA-N -1 3 428.470 1.238 50 0 IDAAHM COc1ccc([N-]S(=O)(=O)c2cc(C(=O)N3C[C@H]4OCCN(C)[C@@H]4C3)ccc2C)cc1 ZINC000089651307 569160631 /nfs/dbraw/zinc/16/06/31/569160631.db2.gz DNJALXHLHKTVCD-WOJBJXKFSA-N -1 3 445.541 1.959 50 0 IDAAHM CC(=O)[N-]C1=NN(C(C)=O)[C@@]2(S1)c1cc(C)ccc1N(CCN1CCCCC1)C2=O ZINC000002196530 569191309 /nfs/dbraw/zinc/19/13/09/569191309.db2.gz JUYHHLVKNBGYFL-OAQYLSRUSA-N -1 3 429.546 1.983 50 0 IDAAHM CC(C)CC(=O)NCc1ccc(S(=O)(=O)[N-]CC(=O)N(C)Cc2cccnc2)s1 ZINC000095461709 569369860 /nfs/dbraw/zinc/36/98/60/569369860.db2.gz NZPXZBOUUPDFEW-UHFFFAOYSA-N -1 3 438.575 1.742 50 0 IDAAHM CCN1CCN(c2nc3c(c(=O)[n-]2)[C@@H](c2ccc(OC)c(OC)c2OC)CC(=O)N3)CC1 ZINC000670416064 569402915 /nfs/dbraw/zinc/40/29/15/569402915.db2.gz DPVFPTTWUHEBFH-CQSZACIVSA-N -1 3 443.504 1.824 50 0 IDAAHM COc1ccc([C@@H]2CC(=O)Nc3nc(N4CCN(C)CC4)[n-]c(=O)c32)c(OC)c1OC ZINC000670416125 569403144 /nfs/dbraw/zinc/40/31/44/569403144.db2.gz OGKNMGDZVLYJOO-ZDUSSCGKSA-N -1 3 429.477 1.434 50 0 IDAAHM NS(=O)(=O)c1cc2c(cc1Cl)N[C@H](c1ccccc1OC(F)F)[N-]S2(=O)=O ZINC000003240783 569442555 /nfs/dbraw/zinc/44/25/55/569442555.db2.gz FFUWXHBFNQESMW-ZDUSSCGKSA-N -1 3 439.849 1.991 50 0 IDAAHM Cc1[nH]c(=O)[n-]c(=O)c1S(=O)(=O)N1CCC[C@H](C(=O)Nc2cccc(Cl)c2)C1 ZINC000031811898 569457778 /nfs/dbraw/zinc/45/77/78/569457778.db2.gz DWEBPENILAETQG-NSHDSACASA-N -1 3 426.882 1.064 50 0 IDAAHM Cc1[nH]c(=O)[n-]c(=O)c1S(=O)(=O)N1CCC[C@H](C(=O)Nc2ccc(F)c(Cl)c2)C1 ZINC000031808273 569457571 /nfs/dbraw/zinc/45/75/71/569457571.db2.gz YXGUDKLDLJFPEG-JTQLQIEISA-N -1 3 444.872 1.204 50 0 IDAAHM CCCC1N=NC(=S)N1CC(=O)N1CCC([N-]S(=O)(=O)c2cccs2)CC1 ZINC000040024204 569482745 /nfs/dbraw/zinc/48/27/45/569482745.db2.gz YRFUOQVAJJGFRJ-UHFFFAOYSA-N -1 3 429.593 1.550 50 0 IDAAHM O=C(c1cc(C(=O)N2CCC([N-]S(=O)(=O)c3cccs3)CC2)c[nH]1)N1CCCC1 ZINC000040153135 569493588 /nfs/dbraw/zinc/49/35/88/569493588.db2.gz DFVBHPCJIQSNEL-UHFFFAOYSA-N -1 3 436.559 1.895 50 0 IDAAHM CCCNC(=O)CN(C)C(=O)c1ccc(Cl)c(S(=O)(=O)[N-]Cc2cccnc2)c1 ZINC000009127120 569505078 /nfs/dbraw/zinc/50/50/78/569505078.db2.gz UDOSWFYKMJOWJP-UHFFFAOYSA-N -1 3 438.937 1.812 50 0 IDAAHM Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)c1ccc([O-])cc1 ZINC000009438602 569534976 /nfs/dbraw/zinc/53/49/76/569534976.db2.gz FMWVUUFAXKZIIC-UHFFFAOYSA-N -1 3 434.470 1.517 50 0 IDAAHM C[C@H]1CN(S(=O)(=O)c2ccc(C(=O)Nc3cccc4c3C(=O)[N-]C4=O)cc2)C[C@H](C)O1 ZINC000009443874 569535723 /nfs/dbraw/zinc/53/57/23/569535723.db2.gz ZXQIEBHFFJMYIP-STQMWFEESA-N -1 3 443.481 1.620 50 0 IDAAHM COC(=O)c1c[nH]nc1NC(=O)CSc1nc2[n-]ncc2c(=O)n1-c1ccccc1 ZINC000009490132 569540102 /nfs/dbraw/zinc/54/01/02/569540102.db2.gz PDZAQXZXMGKSJW-UHFFFAOYSA-N -1 3 425.430 1.349 50 0 IDAAHM COC(=O)c1c[nH]nc1NC(=O)CSc1nc2n[n-]cc2c(=O)n1-c1ccccc1 ZINC000009490132 569540103 /nfs/dbraw/zinc/54/01/03/569540103.db2.gz PDZAQXZXMGKSJW-UHFFFAOYSA-N -1 3 425.430 1.349 50 0 IDAAHM CC[C@@]1(c2ccccc2)NC(=O)N([N-]C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)C1=O ZINC000009497481 569541264 /nfs/dbraw/zinc/54/12/64/569541264.db2.gz NRCQNWBCTZFTQL-FQEVSTJZSA-N -1 3 430.486 1.439 50 0 IDAAHM O=C(Cn1[n-]c(=O)c2ccccc2c1=O)Nc1ccc2nc(N3CCOCC3)sc2c1 ZINC000009549376 569546601 /nfs/dbraw/zinc/54/66/01/569546601.db2.gz UDJFSLSRZSSWPO-UHFFFAOYSA-N -1 3 437.481 1.775 50 0 IDAAHM CN(C[C@H]1CCCO1)S(=O)(=O)c1ccc(C(=O)Nc2ccc3c(c2)C(=O)[N-]C3=O)cc1 ZINC000009599592 569551256 /nfs/dbraw/zinc/55/12/56/569551256.db2.gz RGZFHMDYNVSBKG-OAHLLOKOSA-N -1 3 443.481 1.622 50 0 IDAAHM CCOC(=O)Cc1csc(NC(=O)CSc2[n-]c(=O)nc(C)c2C(=O)OCC)n1 ZINC000010213767 569579109 /nfs/dbraw/zinc/57/91/09/569579109.db2.gz ZKTLKOCDMLLUKJ-UHFFFAOYSA-N -1 3 440.503 1.548 50 0 IDAAHM CCCC[C@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)[N-]c1nncn1-c1ccccc1 ZINC000095457332 569583656 /nfs/dbraw/zinc/58/36/56/569583656.db2.gz CITFVDDUXIDDBU-KRWDZBQOSA-N -1 3 438.513 2.503 50 0 IDAAHM COc1cccc(N2CCN(C(=O)CC[N-]S(=O)(=O)c3ccc(F)c(F)c3)CC2)c1 ZINC000009671800 132325073 /nfs/dbraw/zinc/32/50/73/132325073.db2.gz DOHMFOYSGSNGGI-UHFFFAOYSA-N -1 3 439.484 1.991 50 0 IDAAHM CCCCNS(=O)(=O)c1cccc(NC(=O)Cn2[n-]c(=O)c3ccccc3c2=O)c1 ZINC000012905243 520695112 /nfs/dbraw/zinc/69/51/12/520695112.db2.gz IIXSNLDYRVTXJT-UHFFFAOYSA-N -1 3 430.486 1.407 50 0 IDAAHM CCOC(=O)[C@H]1CCCN(c2nc3c(c(=O)[n-]2)C(C(=O)Nc2ccccc2)CC(=O)N3)C1 ZINC000035580968 521305364 /nfs/dbraw/zinc/30/53/64/521305364.db2.gz UDRIHXBXCAHQGU-ZFWWWQNUSA-N -1 3 439.472 1.614 50 0 IDAAHM COc1ccc(-n2c([O-])c([C@@H]3NCCc4cc(OC)c(OC)cc43)c(=O)n(C)c2=O)cc1 ZINC000020757652 523309246 /nfs/dbraw/zinc/30/92/46/523309246.db2.gz LEIRNUNADBUYOW-HXUWFJFHSA-N -1 3 439.468 1.503 50 0 biogenic IDAAHM COc1ccc(NC(=O)COC(=O)C[N-]S(=O)(=O)/C=C\c2ccccc2)cc1OC ZINC000035386499 524500064 /nfs/dbraw/zinc/50/00/64/524500064.db2.gz CCJILVCVZKIDRF-KHPPLWFESA-N -1 3 434.470 1.776 50 0 IDAAHM COc1ccc(NC(=O)C2CC(=O)Nc3nc(N4CCCCC4)[n-]c(=O)c32)c(OC)c1 ZINC000012408508 524591414 /nfs/dbraw/zinc/59/14/14/524591414.db2.gz BUWZEEBBALDTOF-CYBMUJFWSA-N -1 3 427.461 1.842 50 0 IDAAHM Cc1ccc(N2CCN(Cc3cc(=O)[n-]c(N4CCN(C(=O)C(C)C)CC4)n3)CC2)cc1 ZINC000035926745 524964081 /nfs/dbraw/zinc/96/40/81/524964081.db2.gz YIJMOZIXSNTIQZ-UHFFFAOYSA-N -1 3 438.576 1.705 50 0 IDAAHM Cc1ccn(-c2ccc([N-]S(=O)(=O)c3ccc4c(c3)c(=O)n(C)c(=O)n4C)cc2)n1 ZINC000012463173 525560220 /nfs/dbraw/zinc/56/02/20/525560220.db2.gz MZAGZZSDFLBNAS-UHFFFAOYSA-N -1 3 425.470 1.532 50 0 IDAAHM C[C@@]1(CSc2ccccc2C(=O)N2CCN(Cc3ccncc3)CC2)NC(=O)[N-]C1=O ZINC000012563770 525855937 /nfs/dbraw/zinc/85/59/37/525855937.db2.gz HTSUETVGFDMHDB-QFIPXVFZSA-N -1 3 439.541 1.730 50 0 IDAAHM C[C@H](OC(=O)c1cccc(S(C)(=O)=O)c1)C(=O)c1ccc([N-]S(C)(=O)=O)cc1 ZINC000012535918 525893119 /nfs/dbraw/zinc/89/31/19/525893119.db2.gz RJIHXKFLEKJBHO-LBPRGKRZSA-N -1 3 425.484 1.890 50 0 IDAAHM O=c1cc(CSc2nc(C3CC3)nc3c2c(=O)[n-]c(=O)n3C2CC2)nc2ccccn12 ZINC000012878846 527481234 /nfs/dbraw/zinc/48/12/34/527481234.db2.gz FGCYGJYDWUBNGK-UHFFFAOYSA-N -1 3 434.481 1.992 50 0 IDAAHM Cn1c(CCNC(=O)[C@@H]2COc3ccccc3O2)nc2cc([N-]S(C)(=O)=O)ccc21 ZINC000013691307 556280729 /nfs/dbraw/zinc/28/07/29/556280729.db2.gz CAWCRBGPNAUEGN-SFHVURJKSA-N -1 3 430.486 1.444 50 0 IDAAHM C[C@H]([N-]S(=O)(=O)c1ccccc1F)C(=O)N1CCC(n2c(=O)[nH]c3ccccc32)CC1 ZINC000014244441 556404227 /nfs/dbraw/zinc/40/42/27/556404227.db2.gz PBZAZSJSPBHDJO-AWEZNQCLSA-N -1 3 446.504 1.999 50 0 IDAAHM COc1ccc(C(=O)[N-]N2C(=O)N[C@@](C)(c3ccccc3)C2=O)cc1S(=O)(=O)N(C)C ZINC000013100045 556459729 /nfs/dbraw/zinc/45/97/29/556459729.db2.gz LKOUBCUIMAJVIK-FQEVSTJZSA-N -1 3 446.485 1.058 50 0 IDAAHM CC(=O)Nc1ccc([N-]S(=O)(=O)c2ccc(N3C(=O)[C@H](C)CS3(=O)=O)cc2)cc1 ZINC000011858231 556663629 /nfs/dbraw/zinc/66/36/29/556663629.db2.gz OGADWHIOPMFKHK-GFCCVEGCSA-N -1 3 437.499 1.758 50 0 IDAAHM COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3cccc4c3C(=O)[N-]C4=O)CC2)cc1 ZINC000011131778 556718006 /nfs/dbraw/zinc/71/80/06/556718006.db2.gz KGSYARARGCCGQP-UHFFFAOYSA-N -1 3 443.481 1.618 50 0 IDAAHM O=C([O-])[C@@H](CC(=O)Nc1ccc2c(c1)OCO2)CN1CCN(Cc2cccnc2)CC1 ZINC000072405253 556840355 /nfs/dbraw/zinc/84/03/55/556840355.db2.gz YHYZLQMQKNHZFQ-KRWDZBQOSA-N -1 3 426.473 1.658 50 0 IDAAHM CS(=O)(=O)N1CCc2cc([N-]S(=O)(=O)c3ccc(N4C(=O)CCC4=O)cc3)ccc21 ZINC000019819407 556922578 /nfs/dbraw/zinc/92/25/78/556922578.db2.gz DEUSAKZUWPFTSS-UHFFFAOYSA-N -1 3 449.510 1.463 50 0 IDAAHM CCOC(=O)[C@@H](C)Sc1nnc(Cc2cc(=O)[n-]c(=O)[nH]2)n1-c1cc(C)ccc1C ZINC000017296776 557046749 /nfs/dbraw/zinc/04/67/49/557046749.db2.gz TWKAJKABRORCLA-CYBMUJFWSA-N -1 3 429.502 1.895 50 0 IDAAHM CCOC(=O)[C@H](C)Sc1nnc(Cc2cc(=O)[n-]c(=O)[nH]2)n1-c1ccc(OC)cc1 ZINC000017296786 557046779 /nfs/dbraw/zinc/04/67/79/557046779.db2.gz FNFOTKRBKALEDD-NSHDSACASA-N -1 3 431.474 1.287 50 0 IDAAHM COc1ccc(F)cc1S(=O)(=O)[N-]CCOc1cc(N2CCOCC2)nc(C)n1 ZINC000049372163 557095075 /nfs/dbraw/zinc/09/50/75/557095075.db2.gz MLSOSYJBXFCICP-UHFFFAOYSA-N -1 3 426.470 1.127 50 0 IDAAHM CNS(=O)(=O)c1cccc(C(=O)[N-]N2C(=O)N[C@@](C)(CCc3ccccc3)C2=O)c1 ZINC000023949802 557127318 /nfs/dbraw/zinc/12/73/18/557127318.db2.gz BGLYMJNMYZCOQL-FQEVSTJZSA-N -1 3 430.486 1.183 50 0 IDAAHM Cc1noc(C)c1S(=O)(=O)[N-][C@@H](C)C(=O)N(C)Cc1cnn(Cc2ccccc2)c1 ZINC000024395953 557146275 /nfs/dbraw/zinc/14/62/75/557146275.db2.gz KIJJFKHQAGEFJZ-HNNXBMFYSA-N -1 3 431.518 1.862 50 0 IDAAHM CS(=O)(=O)[N-]c1ccccc1NC(=O)c1ccc(=O)n(CCOc2ccccc2)n1 ZINC000024891973 557177340 /nfs/dbraw/zinc/17/73/40/557177340.db2.gz XVTFJJIQFXEJBM-UHFFFAOYSA-N -1 3 428.470 1.946 50 0 IDAAHM Cc1nc(N2CCOCC2)[n-]c(=O)c1CCC(=O)Nc1ccc(N2CCCCC2)nc1 ZINC000025065027 557193920 /nfs/dbraw/zinc/19/39/20/557193920.db2.gz XEOFVDQGMCFRFW-UHFFFAOYSA-N -1 3 426.521 1.872 50 0 IDAAHM Cc1nc(N2CCOCC2)[n-]c(=O)c1CCC(=O)NC[C@@H](c1cccs1)N1CCCC1 ZINC000025383995 557206609 /nfs/dbraw/zinc/20/66/09/557206609.db2.gz PDLLGSQPXXSLRA-SFHVURJKSA-N -1 3 445.589 1.862 50 0 IDAAHM Cc1cc([N-]C(=O)[C@H](C)OC(=O)[C@@H]2CCCN(C3=NS(=O)(=O)c4ccccc43)C2)on1 ZINC000011010548 557243250 /nfs/dbraw/zinc/24/32/50/557243250.db2.gz OLFAYTLYDBUCAC-UONOGXRCSA-N -1 3 446.485 1.714 50 0 IDAAHM O=C(CC[N-]S(=O)(=O)c1cccs1)N1CCN(Cc2ccc3c(c2)OCO3)CC1 ZINC000023818439 557375861 /nfs/dbraw/zinc/37/58/61/557375861.db2.gz LEGQNKIVDAKPBI-UHFFFAOYSA-N -1 3 437.543 1.490 50 0 IDAAHM Cc1ccc(S(=O)(=O)[N-]c2ccc(-n3nnc(C(=O)N4CCOCC4)c3N)cc2)cc1 ZINC000033435993 557397664 /nfs/dbraw/zinc/39/76/64/557397664.db2.gz OVSNBAWMSUDNHR-UHFFFAOYSA-N -1 3 442.501 1.431 50 0 IDAAHM CN1C(=O)[N-]C(=O)[C@]2(Cc3ccccc3N3CCN(Cc4ccc5c(c4)OCO5)C[C@H]32)C1=O ZINC000229891744 557833592 /nfs/dbraw/zinc/83/35/92/557833592.db2.gz OUTMWUYZKMKNAI-GBXCKJPGSA-N -1 3 448.479 1.357 50 0 IDAAHM CN1C(=O)[N-]C(=O)[C@@]2(Cc3ccccc3N3CCN(Cc4ccc5c(c4)OCO5)C[C@H]32)C1=O ZINC000229891739 557833634 /nfs/dbraw/zinc/83/36/34/557833634.db2.gz OUTMWUYZKMKNAI-RDPSFJRHSA-N -1 3 448.479 1.357 50 0 IDAAHM O=C(N[C@]1(C(F)(F)F)C(=O)Nc2c1c(=O)[n-]c(=O)n2-c1ccccc1)c1ccccc1 ZINC000003640602 557849861 /nfs/dbraw/zinc/84/98/61/557849861.db2.gz DGNSHDORJARQCX-IBGZPJMESA-N -1 3 430.342 1.666 50 0 IDAAHM O=C(N[C@]1(C(F)(F)F)C(=O)Nc2c1c(=O)[n-]c(=O)n2-c1ccccc1)c1cccnc1 ZINC000001839235 562924816 /nfs/dbraw/zinc/92/48/16/562924816.db2.gz AYKNIMNMOOKULJ-SFHVURJKSA-N -1 3 431.330 1.061 50 0 IDAAHM COc1ccc(NC(=O)COC(=O)c2cc(S(=O)(=O)N3CCCC3)ccc2[O-])cc1 ZINC000003336304 562934388 /nfs/dbraw/zinc/93/43/88/562934388.db2.gz HPLHTVFIJXOJHJ-UHFFFAOYSA-N -1 3 434.470 1.981 50 0 IDAAHM O=C(CSc1nnc(Cc2cc(=O)[n-]c(=O)[nH]2)n1-c1ccc(F)cc1)NC1CCCC1 ZINC000006530855 562947194 /nfs/dbraw/zinc/94/71/94/562947194.db2.gz FBMAPIXEWNPNOO-UHFFFAOYSA-N -1 3 444.492 1.525 50 0 aggregator IDAAHM CSCC[C@H](N)C(=O)N1CCC(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)[O-])CC1 ZINC000008789885 562964125 /nfs/dbraw/zinc/96/41/25/562964125.db2.gz WKANBTZUEPOIRG-HKUYNNGSSA-N -1 3 446.573 1.599 50 0 biogenic IDAAHM O=C(COC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1[O-])NCCc1ccccc1 ZINC000009661791 562974827 /nfs/dbraw/zinc/97/48/27/562974827.db2.gz WDTJIMKLKLDYJE-UHFFFAOYSA-N -1 3 432.498 1.692 50 0 IDAAHM CC[C@]1(c2ccc(OC(=O)c3ccc(N4CCCS4(=O)=O)cc3)cc2)NC(=O)[N-]C1=O ZINC000084735390 568800494 /nfs/dbraw/zinc/80/04/94/568800494.db2.gz ILDKHMQNLQWQFV-OAQYLSRUSA-N -1 3 443.481 1.890 50 0 IDAAHM COC(=O)c1sccc1S(=O)(=O)[N-]CCN1c2cc(F)ccc2N(C)S1(=O)=O ZINC000575612095 568879149 /nfs/dbraw/zinc/87/91/49/568879149.db2.gz KFUMPFPZYWJJCP-UHFFFAOYSA-N -1 3 449.507 1.153 50 0 IDAAHM Cc1nc(N2CCOCC2)ncc1-c1cc(=O)[n-]c(N2CCN(c3ccccc3)CC2)n1 ZINC000035655386 568894300 /nfs/dbraw/zinc/89/43/00/568894300.db2.gz YOSUHIXVPGGTIN-UHFFFAOYSA-N -1 3 433.516 1.699 50 0 IDAAHM CCN(CC)C(=O)c1cc([N-]S(=O)(=O)c2cccc(OC)c2)cnc1N1CCNCC1 ZINC000065025329 569090626 /nfs/dbraw/zinc/09/06/26/569090626.db2.gz UHASDDMTDVDNGL-UHFFFAOYSA-N -1 3 447.561 1.783 50 0 IDAAHM CCN1CCN(Cc2ccc([N-]S(=O)(=O)c3cc4n(c3)CCCN(C)C4=O)cc2)CC1 ZINC000065258750 569124597 /nfs/dbraw/zinc/12/45/97/569124597.db2.gz WTJKIOUXUVEEEU-UHFFFAOYSA-N -1 3 445.589 1.902 50 0 IDAAHM COc1cc([C@@H](CC(=O)NCCc2nc(C)no2)c2oc(C)cc(=O)c2[O-])ccc1O ZINC000524730040 569125921 /nfs/dbraw/zinc/12/59/21/569125921.db2.gz SDISWASOPFKXRJ-CQSZACIVSA-N -1 3 429.429 1.940 50 0 biogenic IDAAHM CCOC(=O)CNC(=O)CSc1nc2c(cnn2Cc2cccc(Cl)c2)c(=O)[n-]1 ZINC000036712361 569137322 /nfs/dbraw/zinc/13/73/22/569137322.db2.gz RVWNHWKJCKZBJQ-UHFFFAOYSA-N -1 3 435.893 1.593 50 0 IDAAHM COc1ccc(Br)cc1S(=O)(=O)[N-][C@H]1CCCC[C@@H]1NS(C)(=O)=O ZINC000170596388 569141901 /nfs/dbraw/zinc/14/19/01/569141901.db2.gz AUUXOZJFNJBRNP-RYUDHWBXSA-N -1 3 441.369 1.596 50 0 IDAAHM COC(=O)C[C@@](C)(NC(=O)c1ccc(F)c(S(=O)(=O)[N-]C2CC2)c1)c1ccncc1 ZINC000170600781 569142999 /nfs/dbraw/zinc/14/29/99/569142999.db2.gz CTPBXDPKSRIBEX-HXUWFJFHSA-N -1 3 435.477 1.870 50 0 IDAAHM CCOC(=O)CC(C(F)(F)F)S(=O)(=O)[N-]Cc1ccccc1S(=O)(=O)N(C)C ZINC000253428045 569267479 /nfs/dbraw/zinc/26/74/79/569267479.db2.gz HPRSVDGSROTHPG-CYBMUJFWSA-N -1 3 446.469 1.240 50 0 IDAAHM COCCn1c(N)c(N(Cc2ccccc2)C(=O)Cc2ccc(OC)cc2)c(=O)[n-]c1=O ZINC000013041863 569308309 /nfs/dbraw/zinc/30/83/09/569308309.db2.gz WMLRYAGOJZOISV-UHFFFAOYSA-N -1 3 438.484 1.550 50 0 IDAAHM COCCNS(=O)(=O)c1c[nH]c(C(=O)Nc2cccc(-c3nc(C)cc(=O)[n-]3)c2)c1 ZINC000078869762 569319585 /nfs/dbraw/zinc/31/95/85/569319585.db2.gz VBIVSLMJDYPZNV-UHFFFAOYSA-N -1 3 431.474 1.250 50 0 IDAAHM COc1cc([C@@H](CC(=O)N2CCOCC2)c2oc(C)cc(=O)c2[O-])cc2c1OCCO2 ZINC000096115268 569383136 /nfs/dbraw/zinc/38/31/36/569383136.db2.gz NTXWDLQVBZUHLP-OAHLLOKOSA-N -1 3 431.441 1.814 50 0 biogenic IDAAHM COC(=O)c1sccc1S(=O)(=O)[N-]Cc1nnc2c(-c3nc(C)no3)cccn12 ZINC000225749878 569408091 /nfs/dbraw/zinc/40/80/91/569408091.db2.gz VYOMVEZGRRBPJA-UHFFFAOYSA-N -1 3 434.459 1.414 50 0 IDAAHM CCCN(CC1CC1)C(=O)COC(=O)[C@@H](C)[N-]S(=O)(=O)c1cccc2nsnc21 ZINC000002643366 569413958 /nfs/dbraw/zinc/41/39/58/569413958.db2.gz ZGIBWZGIVHJYCQ-GFCCVEGCSA-N -1 3 440.547 1.550 50 0 IDAAHM C[C@H]([N-]S(=O)(=O)c1cccc2nsnc21)C(=O)OCC(=O)Nc1ccccc1F ZINC000003256523 569443069 /nfs/dbraw/zinc/44/30/69/569443069.db2.gz SZHZKYIPYCTSQC-JTQLQIEISA-N -1 3 438.462 1.679 50 0 IDAAHM O=S(=O)([N-]c1ccccc1F)c1cccc(S(=O)(=O)[C@@H]2CCS(=O)(=O)C2)c1 ZINC000031772931 569457306 /nfs/dbraw/zinc/45/73/06/569457306.db2.gz CJHZKEMMDYGYCW-CQSZACIVSA-N -1 3 433.504 1.587 50 0 IDAAHM O=C(Cn1[n-]c(=O)c2ccccc2c1=O)OCC(=O)N1CCC(Cc2ccccc2)CC1 ZINC000008877565 569481193 /nfs/dbraw/zinc/48/11/93/569481193.db2.gz CTWSYDXRUUGDTC-UHFFFAOYSA-N -1 3 435.480 1.714 50 0 IDAAHM Cc1cc(NC(=O)COC(=O)Cn2[n-]c(=O)c3ccccc3c2=O)n(-c2ccccc2)n1 ZINC000009032759 569497126 /nfs/dbraw/zinc/49/71/26/569497126.db2.gz BOGUEAYHVDLFME-UHFFFAOYSA-N -1 3 433.424 1.366 50 0 IDAAHM C[C@]1(CSc2ccccc2C(=O)NC[C@@H]2COc3ccccc3O2)NC(=O)[N-]C1=O ZINC000009167207 569508989 /nfs/dbraw/zinc/50/89/89/569508989.db2.gz FRBIYJMSRHXZGD-LRTDBIEQSA-N -1 3 427.482 1.947 50 0 IDAAHM O=C(CSc1nnc(Cc2cc(=O)[n-]c(=O)[nH]2)n1-c1ccc(Cl)cc1)N1CCCC1 ZINC000009382067 569528231 /nfs/dbraw/zinc/52/82/31/569528231.db2.gz SVLGLAMEYXMMJL-UHFFFAOYSA-N -1 3 446.920 1.603 50 0 IDAAHM O=C(NCc1nnc2ccccn21)c1ccc(Cl)c(S(=O)(=O)[N-]C[C@H]2CCCO2)c1 ZINC000009460118 569536879 /nfs/dbraw/zinc/53/68/79/569536879.db2.gz ARBMLDDCQIXRNK-CQSZACIVSA-N -1 3 449.920 1.770 50 0 IDAAHM CCCC[C@@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)[N-]c1nncn1-c1ccccc1 ZINC000095457333 569583668 /nfs/dbraw/zinc/58/36/68/569583668.db2.gz CITFVDDUXIDDBU-QGZVFWFLSA-N -1 3 438.513 2.503 50 0 IDAAHM CCOc1ccc(Br)cc1S(=O)(=O)[N-]CCn1cnc(CC)cc1=O ZINC000077100928 569585473 /nfs/dbraw/zinc/58/54/73/569585473.db2.gz WNUGKPILWYBITB-UHFFFAOYSA-N -1 3 430.324 1.945 50 0 IDAAHM O=C(Cn1[n-]c(=O)c2ccccc2c1=O)N1C[C@@H](C(=O)N2CCCCC2)Oc2ccccc21 ZINC000014237592 132356862 /nfs/dbraw/zinc/35/68/62/132356862.db2.gz PVBKNBIQVOWWMZ-FQEVSTJZSA-N -1 3 448.479 1.497 50 0 IDAAHM CC(C)CC(=O)N[C@@]1(C(F)(F)F)C(=O)Nc2c1c(=O)[n-]c(=O)n2-c1ccc(F)cc1 ZINC000012401295 519600714 /nfs/dbraw/zinc/60/07/14/519600714.db2.gz IZAJENFSQINQFJ-QGZVFWFLSA-N -1 3 428.342 1.537 50 0 IDAAHM CCCn1c(=O)[n-]nc1SCC(=O)N1CCN(CC(=O)Nc2ccccc2CC)CC1 ZINC000018523960 521615085 /nfs/dbraw/zinc/61/50/85/521615085.db2.gz VWWVQRPVHVWADT-UHFFFAOYSA-N -1 3 446.577 1.419 50 0 IDAAHM CN1CCN(C(=O)c2ccc(NC(=O)Cc3sc(N4CCCC4)nc3[O-])cc2)CC1 ZINC000012882958 523883262 /nfs/dbraw/zinc/88/32/62/523883262.db2.gz KIMXBIACBUIRKG-QGZVFWFLSA-N -1 3 429.546 1.497 50 0 IDAAHM C[C@H]1CN(S(=O)(=O)c2ccc(C(=O)[N-]c3nnc(-c4ccno4)o3)cc2)C[C@H](C)O1 ZINC000022710810 524659124 /nfs/dbraw/zinc/65/91/24/524659124.db2.gz NBIVDPRODICLDD-RYUDHWBXSA-N -1 3 433.446 1.775 50 0 IDAAHM C[C@H]1CN(S(=O)(=O)c2ccc(C(=O)Nc3ccc4c(c3)C(=O)[N-]C4=O)cc2)C[C@H](C)O1 ZINC000012139983 524659607 /nfs/dbraw/zinc/65/96/07/524659607.db2.gz GTXJDDQTAFJMIO-STQMWFEESA-N -1 3 443.481 1.620 50 0 IDAAHM C[C@]1(CSc2ccccc2C(=O)N2CCN(Cc3ccncc3)CC2)NC(=O)[N-]C1=O ZINC000012563771 525276825 /nfs/dbraw/zinc/27/68/25/525276825.db2.gz HTSUETVGFDMHDB-JOCHJYFZSA-N -1 3 439.541 1.730 50 0 IDAAHM CCOC([O-])=NC(=O)CN1C(=O)NC(c2ccc(OC)cc2)(c2ccc(OC)cc2)C1=O ZINC000009256856 555529546 /nfs/dbraw/zinc/52/95/46/555529546.db2.gz CVXFKGVAAUJWAP-UHFFFAOYSA-N -1 3 441.440 1.772 50 0 IDAAHM CCOC(=O)[N-]C(=O)CN1C(=O)NC(c2ccc(OC)cc2)(c2ccc(OC)cc2)C1=O ZINC000009256856 555529549 /nfs/dbraw/zinc/52/95/49/555529549.db2.gz CVXFKGVAAUJWAP-UHFFFAOYSA-N -1 3 441.440 1.772 50 0 IDAAHM COc1c(Br)cc(Cl)cc1S(=O)(=O)[N-]CC1(C(N)=O)CCOCC1 ZINC000059746069 556413268 /nfs/dbraw/zinc/41/32/68/556413268.db2.gz MTNQXMGZPYZRGJ-UHFFFAOYSA-N -1 3 441.731 1.672 50 0 IDAAHM NC(=O)COc1cccc(NC(=O)c2cccc(S(=O)(=O)[N-]CC(F)(F)F)c2)c1 ZINC000013012901 556436347 /nfs/dbraw/zinc/43/63/47/556436347.db2.gz OETZUYXZIUBKDI-UHFFFAOYSA-N -1 3 431.392 1.644 50 0 IDAAHM O=C(N[C@H](Cc1ccccc1)C(=O)N1CC[C@@]2(C1)NC(=O)[N-]C2=O)OCc1ccccc1 ZINC000072290900 556487634 /nfs/dbraw/zinc/48/76/34/556487634.db2.gz WBFPLCBVKNLGCL-JPYJTQIMSA-N -1 3 436.468 1.335 50 0 IDAAHM CN(C)S(=O)(=O)c1ccc(C(=O)[N-]N2C(=O)N[C@](C)(CCc3ccccc3)C2=O)cc1 ZINC000013164590 556496800 /nfs/dbraw/zinc/49/68/00/556496800.db2.gz UVQUEMJCVBPHJE-OAQYLSRUSA-N -1 3 444.513 1.525 50 0 IDAAHM O=C(c1ccc(N2CCNCC2)c([N-]S(=O)(=O)c2ccc(F)cc2)c1)N1CCOCC1 ZINC000033032963 556713127 /nfs/dbraw/zinc/71/31/27/556713127.db2.gz AIYNBDPIHITVMH-UHFFFAOYSA-N -1 3 448.520 1.509 50 0 IDAAHM COc1ccc(S(=O)(=O)[N-]c2cc(C(=O)N(C)C)ccc2N2CCNCC2)cc1OC ZINC000033033259 556714046 /nfs/dbraw/zinc/71/40/46/556714046.db2.gz FFARWYOXPCLYMX-UHFFFAOYSA-N -1 3 448.545 1.616 50 0 IDAAHM COCCNC(=O)c1ccc(N2CCNCC2)c([N-]S(=O)(=O)c2ccc(OC)cc2)c1 ZINC000033034080 556715498 /nfs/dbraw/zinc/71/54/98/556715498.db2.gz ZWXJWPDZQWBZRF-UHFFFAOYSA-N -1 3 448.545 1.282 50 0 IDAAHM COCCn1c(=O)[n-]c(=O)c2c3c(cnc21)C(=O)C[C@H](c1ccc(OC)c(OC)c1)C3 ZINC000019821253 556924416 /nfs/dbraw/zinc/92/44/16/556924416.db2.gz QHQQUEAELIQKLQ-CYBMUJFWSA-N -1 3 425.441 1.661 50 0 IDAAHM COc1ccccc1NC(=O)CS(=O)(=O)C=C([O-])c1ccc2c(c1)N(C)C(=O)[C@@H](C)O2 ZINC000019951429 556954561 /nfs/dbraw/zinc/95/45/61/556954561.db2.gz CXFQEXNGHTYBFB-CYBMUJFWSA-N -1 3 446.481 1.675 50 0 IDAAHM CN(C)c1cccc(S(=O)(=O)N2CCC([N-]S(=O)(=O)c3cccs3)CC2)c1 ZINC000097166193 556995043 /nfs/dbraw/zinc/99/50/43/556995043.db2.gz OZYCRXPTHRFXLJ-UHFFFAOYSA-N -1 3 429.589 1.946 50 0 IDAAHM C[C@@H]1CN(S(=O)(=O)c2ccc(C(=O)Nc3cccc4c3C(=O)[N-]C4=O)cc2)C[C@H](C)O1 ZINC000017247250 557041700 /nfs/dbraw/zinc/04/17/00/557041700.db2.gz ZXQIEBHFFJMYIP-BETUJISGSA-N -1 3 443.481 1.620 50 0 IDAAHM CC1CCN(C(=O)CSc2nnc(Cc3cc(=O)[n-]c(=O)[nH]3)n2-c2ccccc2)CC1 ZINC000017245842 557044300 /nfs/dbraw/zinc/04/43/00/557044300.db2.gz WWBGOLWUCZPYEA-UHFFFAOYSA-N -1 3 440.529 1.585 50 0 IDAAHM O=C(COC(=O)[C@@H]1CCCCN1S(=O)(=O)c1ccccc1)[N-]C(=O)c1cccs1 ZINC000023220372 557073819 /nfs/dbraw/zinc/07/38/19/557073819.db2.gz ZMVVLJJTUJTCMV-HNNXBMFYSA-N -1 3 436.511 1.791 50 0 IDAAHM O=C(COC(=O)[C@H]1CCCCN1S(=O)(=O)c1ccccc1)[N-]C(=O)c1cccs1 ZINC000023220374 557073985 /nfs/dbraw/zinc/07/39/85/557073985.db2.gz ZMVVLJJTUJTCMV-OAHLLOKOSA-N -1 3 436.511 1.791 50 0 IDAAHM O=C(c1ccc2n[n-]nc2c1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 ZINC000023935032 557126139 /nfs/dbraw/zinc/12/61/39/557126139.db2.gz YEACKIIKQQKJBU-UHFFFAOYSA-N -1 3 443.485 1.266 50 0 IDAAHM COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1C(=O)OCC(=O)[N-]c1cc(C(C)C)no1 ZINC000024634639 557156698 /nfs/dbraw/zinc/15/66/98/557156698.db2.gz MHIJPKLXAQLLEZ-UHFFFAOYSA-N -1 3 435.433 1.393 50 0 IDAAHM CN(CC(=O)Nc1ccccc1Br)C(=O)Cn1[n-]c(=O)c2ccccc2c1=O ZINC000018019406 557221111 /nfs/dbraw/zinc/22/11/11/557221111.db2.gz BBRIENJBLHHQNO-UHFFFAOYSA-N -1 3 445.273 1.962 50 0 IDAAHM CSCC[C@H]([N-]S(=O)(=O)c1ccccc1F)C(=O)NCC(C)(C)N1CCOCC1 ZINC000025748766 557224125 /nfs/dbraw/zinc/22/41/25/557224125.db2.gz QKSYEPLBPOQFND-INIZCTEOSA-N -1 3 447.598 1.453 50 0 IDAAHM COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1C(=O)OCC(=O)[N-]c1cc(C(C)(C)C)no1 ZINC000026041487 557232635 /nfs/dbraw/zinc/23/26/35/557232635.db2.gz PCNCUPMQPUDSPE-UHFFFAOYSA-N -1 3 449.460 1.567 50 0 IDAAHM Cc1cc([N-]C(=O)[C@@H](C)OC(=O)[C@H]2CCCN(C3=NS(=O)(=O)c4ccccc43)C2)on1 ZINC000011010552 557243169 /nfs/dbraw/zinc/24/31/69/557243169.db2.gz OLFAYTLYDBUCAC-KGLIPLIRSA-N -1 3 446.485 1.714 50 0 IDAAHM Cc1[nH]c(=O)[n-]c(=O)c1S(=O)(=O)N1CCC[C@@H](C(=O)NC2CCCCCCC2)C1 ZINC000031807711 557294117 /nfs/dbraw/zinc/29/41/17/557294117.db2.gz VZLUUXZWYQKDLD-CQSZACIVSA-N -1 3 426.539 1.001 50 0 IDAAHM CCN1C(=O)[C@H](CC(=O)NCCc2ccccc2)N([N-]C(=O)c2cccnc2)C1=S ZINC000008869333 562965548 /nfs/dbraw/zinc/96/55/48/562965548.db2.gz UUHWXGUGBSIGBW-KRWDZBQOSA-N -1 3 425.514 1.293 50 0 IDAAHM O=C(N[C@@]1(C(F)(F)F)C(=O)Nc2c1c(=O)[n-]c(=O)n2-c1ccccc1)c1ccccc1F ZINC000001868194 568742006 /nfs/dbraw/zinc/74/20/06/568742006.db2.gz IQLSZVMLAQTHNX-LJQANCHMSA-N -1 3 448.332 1.805 50 0 IDAAHM Cc1cc(=NC(=O)COc2ccc(OC(F)(F)F)cc2)n([C@@H]2CCS(=O)(=O)C2)[n-]1 ZINC000334157954 568750926 /nfs/dbraw/zinc/75/09/26/568750926.db2.gz AQDYWYFUCXLBRT-GFCCVEGCSA-N -1 3 433.408 1.889 50 0 IDAAHM C[C@H]1C[C@H](C)CN(C(=O)c2cnc3ccc(S(=O)(=O)N4CCOCC4)cc3c2[O-])C1 ZINC000006296585 568882219 /nfs/dbraw/zinc/88/22/19/568882219.db2.gz AQNRNGKFUIFONJ-GJZGRUSLSA-N -1 3 433.530 1.667 50 0 IDAAHM O=C(NCc1ccc(F)cc1)c1cnc2ccc(S(=O)(=O)N3CCOCC3)cc2c1[O-] ZINC000006296582 568882330 /nfs/dbraw/zinc/88/23/30/568882330.db2.gz JPSHGQGOQBIANW-UHFFFAOYSA-N -1 3 445.472 1.618 50 0 IDAAHM CCn1cc(S(=O)(=O)N2CCC[C@H](C(=O)N3NC=C[C@]3([O-])C(F)(F)F)C2)c(C)n1 ZINC000239426012 568911554 /nfs/dbraw/zinc/91/15/54/568911554.db2.gz VPJSUTRZBAGHIW-WFASDCNBSA-N -1 3 437.444 1.081 50 0 IDAAHM COc1ccc([C@@H]2N[C@H](C(=O)[O-])[C@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@@H]23)c(OC)c1OC ZINC000245295366 568914346 /nfs/dbraw/zinc/91/43/46/568914346.db2.gz DJUHLCLAQVXCJB-QZWWFDLISA-N -1 3 444.415 1.755 50 0 IDAAHM CCOC(=O)c1sc2[n-]c(CN(CCCOC)C[C@@H](O)COC)nc(=O)c2c1C ZINC000036207261 568973223 /nfs/dbraw/zinc/97/32/23/568973223.db2.gz HILJBBAEYGJPOB-CYBMUJFWSA-N -1 3 427.523 1.316 50 0 IDAAHM CC[C@H](C)NC(=O)c1cc([N-]S(=O)(=O)c2cccc(OC)c2)cnc1N1CCNCC1 ZINC000065025317 569090530 /nfs/dbraw/zinc/09/05/30/569090530.db2.gz GLUUVWHXNPPLRC-HNNXBMFYSA-N -1 3 447.561 1.829 50 0 IDAAHM CCCc1ccc(S(=O)(=O)[N-]c2cnc(N3CCNCC3)c(C(=O)NCC)c2)cc1 ZINC000065025299 569090605 /nfs/dbraw/zinc/09/06/05/569090605.db2.gz DTHWQZQGRISOPV-UHFFFAOYSA-N -1 3 431.562 1.994 50 0 IDAAHM CCOC(=O)CC(C(F)(F)F)S(=O)(=O)[N-]Cc1ccccc1S(=O)(=O)N(C)C ZINC000253428049 569267523 /nfs/dbraw/zinc/26/75/23/569267523.db2.gz HPRSVDGSROTHPG-ZDUSSCGKSA-N -1 3 446.469 1.240 50 0 IDAAHM CSCC[C@H](NC(N)=O)C(=O)Nc1ccc(S(=O)(=O)[N-]CC(F)(F)F)cc1 ZINC000078739160 569318886 /nfs/dbraw/zinc/31/88/86/569318886.db2.gz PXUHKSVLMBUKCL-NSHDSACASA-N -1 3 428.458 1.256 50 0 IDAAHM Cc1ccc([O-])c(C(=O)NCCOc2ccc(N(S(C)(=O)=O)S(C)(=O)=O)cc2)c1 ZINC000095459536 569369456 /nfs/dbraw/zinc/36/94/56/569369456.db2.gz OVKOAWUZWPWBOG-UHFFFAOYSA-N -1 3 442.515 1.235 50 0 IDAAHM COC(=O)c1cc(OC)c(S(=O)(=O)N2CCN(C(=O)c3ccc([O-])cc3)CC2)s1 ZINC000095461809 569369881 /nfs/dbraw/zinc/36/98/81/569369881.db2.gz FRCHXCWDHFUCKZ-UHFFFAOYSA-N -1 3 440.499 1.396 50 0 IDAAHM Cc1ccc([O-])c(C(=O)Nc2nc(CC(=O)NCCCN3C(=O)CNC3=O)cs2)c1 ZINC000096004324 569379159 /nfs/dbraw/zinc/37/91/59/569379159.db2.gz GCWWNZWLYCZISY-UHFFFAOYSA-N -1 3 431.474 1.010 50 0 IDAAHM COc1cccc(C(c2oc(CO)cc(=O)c2[O-])c2oc(CO)cc(=O)c2O)c1OC ZINC000096114391 569382880 /nfs/dbraw/zinc/38/28/80/569382880.db2.gz DQGTUUIAWHMUOU-UHFFFAOYSA-N -1 3 432.381 1.186 50 0 biogenic IDAAHM Cc1cc(C)c(C)c(S(=O)(=O)NCCC(=O)N2CC[C@H](n3c([O-])coc3=O)C2)c1C ZINC000225700719 569407299 /nfs/dbraw/zinc/40/72/99/569407299.db2.gz RPDQCTWUAMVDGO-INIZCTEOSA-N -1 3 437.518 1.168 50 0 IDAAHM NS(=O)(=O)c1cc2c(cc1Cl)N[C@@H](c1ccccc1OC(F)F)[N-]S2(=O)=O ZINC000003240784 569442560 /nfs/dbraw/zinc/44/25/60/569442560.db2.gz FFUWXHBFNQESMW-CYBMUJFWSA-N -1 3 439.849 1.991 50 0 IDAAHM CC[C@@]1(C)NC(=O)N([N-]C(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCC3)c2)C1=O ZINC000009498747 569541369 /nfs/dbraw/zinc/54/13/69/569541369.db2.gz OKJUAZJJFRABKT-GOSISDBHSA-N -1 3 442.925 1.880 50 0 IDAAHM CN(C(=O)COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1[O-])c1ccccc1 ZINC000009562793 569547314 /nfs/dbraw/zinc/54/73/14/569547314.db2.gz BCZBFLGZVBGTRF-UHFFFAOYSA-N -1 3 434.470 1.233 50 0 IDAAHM COCCn1c(N)c(N(Cc2ccccc2)C(=O)Cc2c(C)noc2C)c(=O)[n-]c1=O ZINC000009591237 569550202 /nfs/dbraw/zinc/55/02/02/569550202.db2.gz VNYNSZRTNULZNJ-UHFFFAOYSA-N -1 3 427.461 1.146 50 0 IDAAHM O=C([O-])[C@H](CC(=O)Nc1ccc2c(c1)OCCO2)CN1CCN(Cc2ccccn2)CC1 ZINC000071279138 569573484 /nfs/dbraw/zinc/57/34/84/569573484.db2.gz YXMCCJQAAGIHKE-QGZVFWFLSA-N -1 3 440.500 1.700 50 0 IDAAHM CS(=O)(=O)c1ccc2nc([N-]C(=O)c3coc(NC(=O)c4cnccn4)n3)sc2c1 ZINC000077196592 569586064 /nfs/dbraw/zinc/58/60/64/569586064.db2.gz RHGJUCIZZILCEY-UHFFFAOYSA-N -1 3 444.454 1.982 50 0 IDAAHM CC(C)[C@H]([N-]S(=O)(=O)c1cccs1)C(=O)Nc1ccc(N2CCN(C)CC2)nc1 ZINC000022509246 519821269 /nfs/dbraw/zinc/82/12/69/519821269.db2.gz BCJYJZUTUBSWQN-SFHVURJKSA-N -1 3 437.591 1.837 50 0 IDAAHM CCOC(=O)c1[n-]c(COC(=O)CN2C(=O)[C@H]3CCCC[C@@H]3C2=O)c(C(=O)OCC)c1C ZINC000012530720 521367870 /nfs/dbraw/zinc/36/78/70/521367870.db2.gz LQNZICPGZHUVFC-KBPBESRZSA-N -1 3 448.472 1.895 50 0 IDAAHM CCOC(=O)c1cc(-c2ccc(S(=O)(=O)[N-]CC[C@@H](C)N3CCOCC3)s2)on1 ZINC000020994889 521425145 /nfs/dbraw/zinc/42/51/45/521425145.db2.gz BNJWDXXIYFNXPL-CYBMUJFWSA-N -1 3 443.547 1.969 50 0 IDAAHM CCOc1ccccc1-n1c([O-])c([C@@H]2NCCc3cc(OC)c(OC)cc32)c(=O)[nH]c1=O ZINC000020533319 521444687 /nfs/dbraw/zinc/44/46/87/521444687.db2.gz WMAYRRXFEDSKDT-HXUWFJFHSA-N -1 3 439.468 1.882 50 0 IDAAHM CNC(=O)c1cc([N-]S(=O)(=O)c2ccc3c(c2)CCCC3)cnc1N1CCNCC1 ZINC000035513995 521784077 /nfs/dbraw/zinc/78/40/77/521784077.db2.gz KUQYSKANPWDEEI-UHFFFAOYSA-N -1 3 429.546 1.530 50 0 IDAAHM COC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c([O-])c(OC)c3)c(=O)n2C1 ZINC000008397237 522870221 /nfs/dbraw/zinc/87/02/21/522870221.db2.gz UUJZKFFQBZJFFF-AWNIVKPZSA-N -1 3 439.287 1.296 50 0 IDAAHM COc1ccc(-n2c([O-])c([C@H]3NCCc4cc(OC)c(OC)cc43)c(=O)n(C)c2=O)cc1 ZINC000020757657 523308554 /nfs/dbraw/zinc/30/85/54/523308554.db2.gz LEIRNUNADBUYOW-FQEVSTJZSA-N -1 3 439.468 1.503 50 0 biogenic IDAAHM COCCCNC(=O)c1cnc2ccc(S(=O)(=O)N3C[C@@H](C)C[C@H](C)C3)cc2c1[O-] ZINC000020753962 523363665 /nfs/dbraw/zinc/36/36/65/523363665.db2.gz SLEKRNPRZNRSQL-GJZGRUSLSA-N -1 3 435.546 1.961 50 0 IDAAHM COc1ccc(OC)c(NC(=O)C2CC(=O)Nc3nc(N4CCCCC4)[n-]c(=O)c32)c1 ZINC000012322893 524862910 /nfs/dbraw/zinc/86/29/10/524862910.db2.gz KYDJFKLAGUTNJT-CYBMUJFWSA-N -1 3 427.461 1.842 50 0 IDAAHM Cc1ccc(N2CCN(Cc3cc(=O)[n-]c(N4CCN(C(=O)C5CC5)CC4)n3)CC2)cc1 ZINC000035926747 524964138 /nfs/dbraw/zinc/96/41/38/524964138.db2.gz AKMXUDUKRVAERP-UHFFFAOYSA-N -1 3 436.560 1.459 50 0 IDAAHM COc1ccc(S(=O)(=O)N2CCC([N-]S(=O)(=O)c3ccccc3F)CC2)cc1 ZINC000012905306 525021380 /nfs/dbraw/zinc/02/13/80/525021380.db2.gz YMYTZVZMQRQIMZ-UHFFFAOYSA-N -1 3 428.507 1.966 50 0 IDAAHM C[C@@H](NC(=O)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@H]21)C(=O)Nc1ccccc1[O-] ZINC000012660139 525300786 /nfs/dbraw/zinc/30/07/86/525300786.db2.gz LPLHLJDAFSPKOR-LQKVPRFTSA-N -1 3 436.461 1.232 50 0 biogenic IDAAHM Cc1[nH]c(=O)[n-]c(=O)c1S(=O)(=O)N1CCC(C(=O)Nc2cccc(Cl)c2)CC1 ZINC000020727241 525402629 /nfs/dbraw/zinc/40/26/29/525402629.db2.gz ZMXJSHWIVAOJHP-UHFFFAOYSA-N -1 3 426.882 1.064 50 0 IDAAHM C[C@@H](O)[C@@H]([N-]S(=O)(=O)c1ccc(Cl)c(Cl)c1)C(=O)OCC(=O)c1ccc[nH]1 ZINC000012622605 525848674 /nfs/dbraw/zinc/84/86/74/525848674.db2.gz DPIHNOBLJUNDCM-RFAUZJTJSA-N -1 3 435.285 1.775 50 0 IDAAHM O=C(NCCN1CCOCC1)c1ccc(Cl)c(S(=O)(=O)[N-]Cc2ccccc2)c1 ZINC000012678460 526320437 /nfs/dbraw/zinc/32/04/37/526320437.db2.gz AJKGXSHYEAMKOY-UHFFFAOYSA-N -1 3 437.949 1.881 50 0 IDAAHM O=C(NCC[N-]S(=O)(=O)c1ccc(Cl)c2nonc21)c1ccc(Br)o1 ZINC000012407604 526337103 /nfs/dbraw/zinc/33/71/03/526337103.db2.gz PRBGSNDXILLCLN-UHFFFAOYSA-N -1 3 449.670 1.940 50 0 IDAAHM O=C(NCC[N-]S(=O)(=O)c1cccc2nonc21)c1ccccc1Br ZINC000012409368 526337872 /nfs/dbraw/zinc/33/78/72/526337872.db2.gz OFOZFVCWRPBBAB-UHFFFAOYSA-N -1 3 425.264 1.694 50 0 IDAAHM O=C(NCC[N-]S(=O)(=O)c1cccc2nonc21)c1cccc(Br)c1 ZINC000012390620 526338214 /nfs/dbraw/zinc/33/82/14/526338214.db2.gz JBIOKLMAVJHSBH-UHFFFAOYSA-N -1 3 425.264 1.694 50 0 IDAAHM O=C(Nc1ccc2c(c1)OCCO2)C1CC(=O)Nc2nc(N3CCCCC3)[n-]c(=O)c21 ZINC000012391487 527285765 /nfs/dbraw/zinc/28/57/65/527285765.db2.gz DPRCUELSPVYLGH-CYBMUJFWSA-N -1 3 425.445 1.596 50 0 IDAAHM COc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)Nc2cccc3c2C(=O)[N-]C3=O)cc1 ZINC000009068005 555508925 /nfs/dbraw/zinc/50/89/25/555508925.db2.gz UJHQPUOKJJBPRP-INIZCTEOSA-N -1 3 429.454 1.371 50 0 IDAAHM CC(=O)Oc1cccc(N2C(=O)c3ccc(C(=O)Nc4c[nH]c(=O)[n-]c4=O)cc3C2=O)c1 ZINC000002934393 555864497 /nfs/dbraw/zinc/86/44/97/555864497.db2.gz KXJLPMKPWNUJQP-UHFFFAOYSA-N -1 3 434.364 1.041 50 0 IDAAHM CCOc1ccc([N-]S(=O)(=O)c2ccc(OCCOC)cc2)cc1S(N)(=O)=O ZINC000032833765 556417901 /nfs/dbraw/zinc/41/79/01/556417901.db2.gz ITHOXMCTGXTOOI-UHFFFAOYSA-N -1 3 430.504 1.559 50 0 IDAAHM Cc1c([O-])ccc2c(C)c(CC(=O)NCCc3ccc(S(N)(=O)=O)cc3)c(=O)oc12 ZINC000013555557 556516081 /nfs/dbraw/zinc/51/60/81/556516081.db2.gz CHYHNCBHAMZMNX-UHFFFAOYSA-N -1 3 430.482 1.664 50 0 IDAAHM O=C1C[C@@H](N2CCC([N-]S(=O)(=O)c3cccs3)CC2)C(=O)N1Cc1ccccc1 ZINC000072305678 556556102 /nfs/dbraw/zinc/55/61/02/556556102.db2.gz GMEBCTAJIFVAGZ-QGZVFWFLSA-N -1 3 433.555 1.819 50 0 IDAAHM CS(=O)(=O)[N-]c1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1 ZINC000016425468 556606337 /nfs/dbraw/zinc/60/63/37/556606337.db2.gz FVWQGSBXPPILIQ-UHFFFAOYSA-N -1 3 439.515 1.331 50 0 IDAAHM O=S(=O)([N-]C[C@@H]1CCN(CCN2CCOCC2)C1)c1cc(Cl)sc1Cl ZINC000032929520 556672063 /nfs/dbraw/zinc/67/20/63/556672063.db2.gz JZACLIPDKLHEPZ-LBPRGKRZSA-N -1 3 428.407 1.987 50 0 IDAAHM Cc1[nH]c(=O)[n-]c(=O)c1S(=O)(=O)N1CCC[C@@H](C(=O)N[C@H]2CCCc3ccccc32)C1 ZINC000245255042 556683955 /nfs/dbraw/zinc/68/39/55/556683955.db2.gz DYDVOMCBBZHTHK-WBVHZDCISA-N -1 3 446.529 1.791 50 0 IDAAHM Cc1ccc([N-]S(=O)(=O)c2cnc3c(c2)c(=O)n(C)c(=O)n3C)c(Br)c1 ZINC000058173083 556768537 /nfs/dbraw/zinc/76/85/37/556768537.db2.gz KVLQIULPGVTADU-UHFFFAOYSA-N -1 3 439.291 1.504 50 0 IDAAHM O=C(CC[C@H]1NC(=O)[N-]C1=O)N[C@@H](CN1CCCC1=O)c1cccc(C(F)(F)F)c1 ZINC000058298018 556778247 /nfs/dbraw/zinc/77/82/47/556778247.db2.gz PFTVSYYEWFERJI-KGLIPLIRSA-N -1 3 426.395 1.473 50 0 IDAAHM CCOC(=O)c1ccc(S(=O)(=O)[N-]CC2(C(N)=O)CCOCC2)c(Br)c1 ZINC000059746053 556803942 /nfs/dbraw/zinc/80/39/42/556803942.db2.gz CCYLVVLMQIINPR-UHFFFAOYSA-N -1 3 449.323 1.186 50 0 IDAAHM Cc1cc(-c2csc(S(=O)(=O)[N-]CCc3ccc(S(N)(=O)=O)cc3)c2)on1 ZINC000033169525 556884707 /nfs/dbraw/zinc/88/47/07/556884707.db2.gz BMJQAPMKFNKTAZ-UHFFFAOYSA-N -1 3 427.529 1.880 50 0 IDAAHM Cc1cc(S(=O)(=O)[N-]c2ccccc2)ccc1OCC(=O)NCCN1CCOCC1 ZINC000019943623 556953848 /nfs/dbraw/zinc/95/38/48/556953848.db2.gz SDCLMHOTSVETJT-UHFFFAOYSA-N -1 3 433.530 1.623 50 0 IDAAHM O=c1nc(CN2CCN([C@H]3CCS(=O)(=O)C3)CC2)[n-]c2sc(-c3ccccc3)cc21 ZINC000022927177 557048966 /nfs/dbraw/zinc/04/89/66/557048966.db2.gz UBPRSQMCXMQBNT-INIZCTEOSA-N -1 3 444.582 1.956 50 0 IDAAHM Cc1cc(C)n(-c2ccc(CCNC(=O)CCc3c(C)c4c(=O)[n-]n(C)c4[nH]c3=O)cc2)n1 ZINC000048365278 557074694 /nfs/dbraw/zinc/07/46/94/557074694.db2.gz FTINEIDGHDNMIK-UHFFFAOYSA-N -1 3 448.527 1.957 50 0 IDAAHM Nc1[nH]c(=O)[n-]c(=O)c1[C@@H](c1cccc(C(F)(F)F)c1)N1CCN(c2ccccn2)CC1 ZINC000023865295 557121308 /nfs/dbraw/zinc/12/13/08/557121308.db2.gz DLOVJBOOBYJXRP-QGZVFWFLSA-N -1 3 446.433 1.971 50 0 IDAAHM COc1ccccc1C(=O)NCC(=O)N1CCC([N-]S(=O)(=O)c2cccs2)CC1 ZINC000011451709 557150158 /nfs/dbraw/zinc/15/01/58/557150158.db2.gz DZSZXDKJPHMTIB-UHFFFAOYSA-N -1 3 437.543 1.456 50 0 IDAAHM O=C(COC(=O)C[N-]S(=O)(=O)c1ccc(Br)cc1Cl)NC1CC1 ZINC000010781368 557224693 /nfs/dbraw/zinc/22/46/93/557224693.db2.gz MRSIEIYUZAECDS-UHFFFAOYSA-N -1 3 425.688 1.203 50 0 IDAAHM CN1CCc2c(CNC(=O)COc3ccc4c(c3)OCO4)c3c(c([O-])c2C1=O)OCO3 ZINC000604405930 557239283 /nfs/dbraw/zinc/23/92/83/557239283.db2.gz XETHPSRULPUZBZ-UHFFFAOYSA-N -1 3 428.397 1.173 50 0 biogenic IDAAHM Cc1cc(C)nc([N-][C@@]2(C(F)(F)F)C(=O)Nc3c2c(=O)[nH]c(=O)n3Cc2ccco2)n1 ZINC000101682066 557295052 /nfs/dbraw/zinc/29/50/52/557295052.db2.gz IPLRTQLUYBDNRR-QGZVFWFLSA-N -1 3 436.350 1.407 50 0 IDAAHM CCN1CCN(Cc2cc(=O)n3nc(NCc4ccc(OC)c(OC)c4)[n-]c3n2)CC1 ZINC000101796700 557298692 /nfs/dbraw/zinc/29/86/92/557298692.db2.gz LGBYKLBGFPHEHD-UHFFFAOYSA-N -1 3 427.509 1.184 50 0 IDAAHM O=C1C[C@H](N2CCC([N-]S(=O)(=O)c3cccs3)CC2)C(=O)N1Cc1ccccc1 ZINC000102616753 557359365 /nfs/dbraw/zinc/35/93/65/557359365.db2.gz GMEBCTAJIFVAGZ-KRWDZBQOSA-N -1 3 433.555 1.819 50 0 IDAAHM COc1ccc(NC(=O)COC(=O)C[N-]S(=O)(=O)/C=C/c2ccccc2)cc1OC ZINC000003337321 562934364 /nfs/dbraw/zinc/93/43/64/562934364.db2.gz CCJILVCVZKIDRF-ZHACJKMWSA-N -1 3 434.470 1.776 50 0 IDAAHM CCOc1ccc(Br)cc1S(=O)(=O)[N-]Cc1ccc(S(N)(=O)=O)cc1 ZINC000003405932 562935291 /nfs/dbraw/zinc/93/52/91/562935291.db2.gz PAIZERVKCBUGRK-UHFFFAOYSA-N -1 3 449.348 1.974 50 0 IDAAHM O=C(N[C@]1(C(F)(F)F)C(=O)Nc2c1c(=O)[n-]c(=O)n2-c1ccc(F)cc1)c1ccccc1 ZINC000003641292 562937209 /nfs/dbraw/zinc/93/72/09/562937209.db2.gz UFCNPCMLOACNPX-IBGZPJMESA-N -1 3 448.332 1.805 50 0 IDAAHM O=C(CSc1nnc(Cc2cc(=O)[n-]c(=O)[nH]2)n1-c1ccc(F)cc1)N1CCCCC1 ZINC000006577015 562947411 /nfs/dbraw/zinc/94/74/11/562947411.db2.gz VEAXSRUATSGRPY-UHFFFAOYSA-N -1 3 444.492 1.478 50 0 aggregator IDAAHM COc1ccc(NC(=O)[C@@H](c2ccc(OC)cc2)N(C)C(=O)C[C@@H]2NC(=O)[N-]C2=O)cc1 ZINC000008690847 562963290 /nfs/dbraw/zinc/96/32/90/562963290.db2.gz GRYCXMKNKLYEBT-PKOBYXMFSA-N -1 3 440.456 1.440 50 0 IDAAHM C[C@H]([N-]S(=O)(=O)c1cccc2nsnc21)C(=O)OCC(=O)N[C@H]1CCCC[C@H]1C ZINC000019076930 568637048 /nfs/dbraw/zinc/63/70/48/568637048.db2.gz OTLGGJKPIWALSS-AGIUHOORSA-N -1 3 440.547 1.596 50 0 IDAAHM C[C@@H]([N-]S(=O)(=O)c1cccc2nsnc21)C(=O)N1CCN(c2ccccn2)CC1 ZINC000019077477 568638520 /nfs/dbraw/zinc/63/85/20/568638520.db2.gz NJXRMKHOTPZFEZ-CYBMUJFWSA-N -1 3 432.531 1.102 50 0 IDAAHM O=c1[n-]c(CN2CCN(S(=O)(=O)c3cccc4nsnc43)CC2)nc2ccsc21 ZINC000019111539 568741868 /nfs/dbraw/zinc/74/18/68/568741868.db2.gz GMMVFKFYMVVNQB-UHFFFAOYSA-N -1 3 448.555 1.496 50 0 IDAAHM COc1ccc(F)cc1S(=O)(=O)[N-]CC1CCN(C(=O)c2cccn(C)c2=O)CC1 ZINC000043959894 568744491 /nfs/dbraw/zinc/74/44/91/568744491.db2.gz LHXVJAKNQZKEDX-UHFFFAOYSA-N -1 3 437.493 1.364 50 0 IDAAHM Cc1cc(=NC(=O)[C@H]2CCCN(c3nc(C)cc(C)n3)C2)n([C@@H]2CCS(=O)(=O)C2)[n-]1 ZINC000334159205 568751088 /nfs/dbraw/zinc/75/10/88/568751088.db2.gz DRAPEIYAROKVMC-DLBZAZTESA-N -1 3 432.550 1.235 50 0 IDAAHM O=S(=O)([N-]C[C@H]1CCS(=O)(=O)C1)c1ccc(Br)cc1Br ZINC000040446120 568878387 /nfs/dbraw/zinc/87/83/87/568878387.db2.gz MPMGTABSZZLUHJ-MRVPVSSYSA-N -1 3 447.170 1.925 50 0 IDAAHM C[C@@H]1C[C@@H](C)CN(C(=O)c2cnc3ccc(S(=O)(=O)N4CCOCC4)cc3c2[O-])C1 ZINC000006296584 568882235 /nfs/dbraw/zinc/88/22/35/568882235.db2.gz AQNRNGKFUIFONJ-HUUCEWRRSA-N -1 3 433.530 1.667 50 0 IDAAHM CCn1cc(S(=O)(=O)N2CCC[C@@H](C(=O)N3NC=C[C@]3([O-])C(F)(F)F)C2)c(C)n1 ZINC000239426011 568911527 /nfs/dbraw/zinc/91/15/27/568911527.db2.gz VPJSUTRZBAGHIW-DOMZBBRYSA-N -1 3 437.444 1.081 50 0 IDAAHM COc1ccc([C@@H]2N[C@H](C(=O)[O-])[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@H]23)c(OC)c1OC ZINC000245247804 568913438 /nfs/dbraw/zinc/91/34/38/568913438.db2.gz XSGQSKZQZXDUJQ-YVSFHVDLSA-N -1 3 426.425 1.616 50 0 IDAAHM O=C(NCCN1CCCCC1)c1cnc(N2CCN(c3ccccc3Cl)CC2)[n-]c1=O ZINC000036314090 568998907 /nfs/dbraw/zinc/99/89/07/568998907.db2.gz UUOSRBJTUNKTFI-UHFFFAOYSA-N -1 3 444.967 1.966 50 0 IDAAHM COc1ccc([C@@H]2N[C@H](C(=O)[O-])[C@@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@@H]23)c(OC)c1OC ZINC000169700802 569076636 /nfs/dbraw/zinc/07/66/36/569076636.db2.gz DJUHLCLAQVXCJB-NCOADZHNSA-N -1 3 444.415 1.755 50 0 IDAAHM COCCCNC(=O)c1cc([N-]S(=O)(=O)c2ccccc2)cnc1N1CCNCC1 ZINC000065025143 569090396 /nfs/dbraw/zinc/09/03/96/569090396.db2.gz WTEJLOMSAYQVED-UHFFFAOYSA-N -1 3 433.534 1.058 50 0 IDAAHM CCCCNC(=O)c1cc([N-]S(=O)(=O)c2ccc(OC)cc2)cnc1N1CCNCC1 ZINC000065025135 569090439 /nfs/dbraw/zinc/09/04/39/569090439.db2.gz YZMCWLUNJUGERD-UHFFFAOYSA-N -1 3 447.561 1.831 50 0 IDAAHM CCN(CC)C(=O)c1cc([N-]S(=O)(=O)c2ccc(F)cc2)cnc1N1CCNCC1 ZINC000065025117 569090472 /nfs/dbraw/zinc/09/04/72/569090472.db2.gz QYYMWFIKLPZANT-UHFFFAOYSA-N -1 3 435.525 1.913 50 0 IDAAHM COCCCNC(=O)c1cc([N-]S(=O)(=O)c2ccc(C)cc2)cnc1N1CCNCC1 ZINC000065025177 569090512 /nfs/dbraw/zinc/09/05/12/569090512.db2.gz GQXQHIUXHTWYDL-UHFFFAOYSA-N -1 3 447.561 1.367 50 0 IDAAHM CNC(=O)c1cc([N-]S(=O)(=O)c2ccc(CC(C)C)cc2)cnc1N1CCNCC1 ZINC000065025271 569090538 /nfs/dbraw/zinc/09/05/38/569090538.db2.gz WSZAOJKDLZRZKG-UHFFFAOYSA-N -1 3 431.562 1.850 50 0 IDAAHM CC[C@@H](C)NC(=O)c1cc([N-]S(=O)(=O)c2cccc(OC)c2)cnc1N1CCNCC1 ZINC000065025316 569090619 /nfs/dbraw/zinc/09/06/19/569090619.db2.gz GLUUVWHXNPPLRC-OAHLLOKOSA-N -1 3 447.561 1.829 50 0 IDAAHM CCCc1ccc(S(=O)(=O)[N-]c2cnc(N3CCNCC3)c(C(=O)N(C)C)c2)cc1 ZINC000065025297 569090636 /nfs/dbraw/zinc/09/06/36/569090636.db2.gz MTQYYJUCKIVEKS-UHFFFAOYSA-N -1 3 431.562 1.946 50 0 IDAAHM COc1ccc(S(=O)(=O)[N-]c2ccc(NC(=O)CCN3C(=O)CNC3=O)cc2)cc1 ZINC000036398509 569101100 /nfs/dbraw/zinc/10/11/00/569101100.db2.gz CKEYXRJGQBTQED-UHFFFAOYSA-N -1 3 432.458 1.376 50 0 IDAAHM COc1cc([C@H](CC(=O)N[C@H]2CCS(=O)(=O)C2)c2oc(C)cc(=O)c2[O-])ccc1O ZINC000524731437 569126518 /nfs/dbraw/zinc/12/65/18/569126518.db2.gz XYBBCSLUKDMCAQ-KBPBESRZSA-N -1 3 437.470 1.193 50 0 biogenic IDAAHM CC1(O)CCN(C(=O)C[N-]S(=O)(=O)c2ccc(Br)cc2Cl)CC1 ZINC000253405908 569265334 /nfs/dbraw/zinc/26/53/34/569265334.db2.gz SWRCMCNQJWCPCS-UHFFFAOYSA-N -1 3 425.732 1.754 50 0 IDAAHM Cn1c(Sc2nnc([N-]C(=O)c3cccs3)s2)nc2c1c(=O)n(C)c(=O)n2C ZINC000013365243 569314242 /nfs/dbraw/zinc/31/42/42/569314242.db2.gz HAHOSQUJCZHHIG-UHFFFAOYSA-N -1 3 435.516 1.287 50 0 IDAAHM COC(=O)CCOc1ccc(S(=O)(=O)[N-]c2ccc(-n3c(=O)[nH][nH]c3=O)cc2)cc1 ZINC000328596153 569317837 /nfs/dbraw/zinc/31/78/37/569317837.db2.gz VEMGOVMZFLOLND-UHFFFAOYSA-N -1 3 434.430 1.421 50 0 IDAAHM CCOc1ccc(-n2c([O-])c([C@H]3NCCc4cc(OC)c(OC)cc43)c(=O)[nH]c2=O)cc1 ZINC000020113894 569334586 /nfs/dbraw/zinc/33/45/86/569334586.db2.gz GSVXWGPGZDCDBV-FQEVSTJZSA-N -1 3 439.468 1.882 50 0 biogenic IDAAHM COCc1cc(=O)c([O-])c([C@H](CC(=O)N2CCOCC2)c2ccc(C(=O)OC)cc2)o1 ZINC000096221884 569387088 /nfs/dbraw/zinc/38/70/88/569387088.db2.gz BACKOPBXLGDDLC-QGZVFWFLSA-N -1 3 431.441 1.659 50 0 biogenic IDAAHM CCCn1c2ccc(-c3noc(C[N-]S(=O)(=O)c4ccccc4)n3)cc2[nH]c(=O)c1=O ZINC000096321519 569394089 /nfs/dbraw/zinc/39/40/89/569394089.db2.gz IJSFRHAUTFKEOM-UHFFFAOYSA-N -1 3 441.469 1.628 50 0 IDAAHM C[C@@H](OC(=O)c1ccc(Cl)c(S(=O)(=O)[N-]Cc2ccccc2)c1)C(=O)NC(N)=O ZINC000003481954 569452348 /nfs/dbraw/zinc/45/23/48/569452348.db2.gz QNOMPZKWBDGUFX-LLVKDONJSA-N -1 3 439.877 1.559 50 0 IDAAHM CN(CC(=O)N1CCC([N-]S(=O)(=O)c2cccs2)CC1)c1ccc(Cl)nn1 ZINC000031911647 569458373 /nfs/dbraw/zinc/45/83/73/569458373.db2.gz OYXVKVSSNIGUQV-UHFFFAOYSA-N -1 3 429.955 1.597 50 0 IDAAHM CC(C)(C)C(=O)N[C@@]1(C(F)(F)F)C(=O)Nc2c1c(=O)[n-]c(=O)n2-c1ccc(F)cc1 ZINC000004124401 569460091 /nfs/dbraw/zinc/46/00/91/569460091.db2.gz XTHCCECFXZPRBX-QGZVFWFLSA-N -1 3 428.342 1.537 50 0 IDAAHM CCOC([O-])=NC(=O)c1cn(CCNc2ncc(C(F)(F)F)cc2Cl)c(=O)[nH]c1=O ZINC000008781920 569475725 /nfs/dbraw/zinc/47/57/25/569475725.db2.gz FKHNPPHNJLPFLV-UHFFFAOYSA-N -1 3 449.773 1.602 50 0 IDAAHM CCOC(=O)[N-]C(=O)c1cn(CCNc2ncc(C(F)(F)F)cc2Cl)c(=O)[nH]c1=O ZINC000008781920 569475726 /nfs/dbraw/zinc/47/57/26/569475726.db2.gz FKHNPPHNJLPFLV-UHFFFAOYSA-N -1 3 449.773 1.602 50 0 IDAAHM C[C@@]1(CSc2ccccc2C(=O)NC[C@H]2COc3ccccc3O2)NC(=O)[N-]C1=O ZINC000009167213 569509024 /nfs/dbraw/zinc/50/90/24/569509024.db2.gz FRBIYJMSRHXZGD-ZSEKCTLFSA-N -1 3 427.482 1.947 50 0 IDAAHM O=C(c1ccco1)N1CCN(C(=O)c2ccc(Cl)c(S(=O)(=O)[N-]C3CC3)c2)CC1 ZINC000009477826 569539252 /nfs/dbraw/zinc/53/92/52/569539252.db2.gz NYEHSNYEHXCQLX-UHFFFAOYSA-N -1 3 437.905 1.972 50 0 IDAAHM CCOC(=O)c1c2c(sc1NC(=O)COC(=O)CC[C@@H]1NC(=O)[N-]C1=O)CCCC2 ZINC000009492110 569540533 /nfs/dbraw/zinc/54/05/33/569540533.db2.gz GDOJEGGHXJMJOW-NSHDSACASA-N -1 3 437.474 1.274 50 0 IDAAHM COc1ccc([N-]S(=O)(=O)c2ccc(OC)c(C(=O)N3CCOCC3)c2)cc1OC ZINC000009526111 569544472 /nfs/dbraw/zinc/54/44/72/569544472.db2.gz CQKPVQPTHPBKOT-UHFFFAOYSA-N -1 3 436.486 1.986 50 0 IDAAHM CN(C[C@@H]1CCCO1)S(=O)(=O)c1ccc(C(=O)Nc2ccc3c(c2)C(=O)[N-]C3=O)cc1 ZINC000009599591 569551294 /nfs/dbraw/zinc/55/12/94/569551294.db2.gz RGZFHMDYNVSBKG-HNNXBMFYSA-N -1 3 443.481 1.622 50 0 IDAAHM COCCn1c(C)cc(C(=O)COC(=O)C[N-]S(=O)(=O)c2ccccc2F)c1C ZINC000009620003 569553381 /nfs/dbraw/zinc/55/33/81/569553381.db2.gz ZIWYXRXGCPWOBS-UHFFFAOYSA-N -1 3 426.466 1.595 50 0 IDAAHM COC(=O)c1nc(NC(=O)Cn2c(C)nc3ccc([O-])cc3c2=O)sc1CC(C)C ZINC000072400919 569583759 /nfs/dbraw/zinc/58/37/59/569583759.db2.gz XEVGAGCSZJGYSR-UHFFFAOYSA-N -1 3 430.486 2.491 50 0 IDAAHM O=C1CS[C@@H](c2ccccc2)N1N=c1nc(N2CCOCC2)nc(N2CCOCC2)[n-]1 ZINC000000711133 132229624 /nfs/dbraw/zinc/22/96/24/132229624.db2.gz JJMMFKMSGDBJDS-KRWDZBQOSA-N -1 3 443.533 1.146 50 0 IDAAHM CCc1cc(=O)[n-]c(-c2cccc(NC(=O)NCCCn3nc4n(c3=O)CCCC4)c2)n1 ZINC000069491059 523737557 /nfs/dbraw/zinc/73/75/57/523737557.db2.gz QMYQDDKSGLPNNP-UHFFFAOYSA-N -1 3 437.504 1.906 50 0 IDAAHM Cc1cccc(N2CCN(Cc3cc(=O)[n-]c(N4CCN(C(=O)C(C)C)CC4)n3)CC2)c1 ZINC000035926729 524558004 /nfs/dbraw/zinc/55/80/04/524558004.db2.gz PTIIJKWUDBEGPN-UHFFFAOYSA-N -1 3 438.576 1.705 50 0 IDAAHM COc1ccc(NC(=O)C2CC(=O)Nc3nc(N4CCCCC4)[n-]c(=O)c32)c(OC)c1 ZINC000012408509 524611217 /nfs/dbraw/zinc/61/12/17/524611217.db2.gz BUWZEEBBALDTOF-ZDUSSCGKSA-N -1 3 427.461 1.842 50 0 IDAAHM Cc1ccc(NC(=O)CN2CCN(C(=O)Cn3[n-]c(=O)c4ccccc4c3=O)CC2)cc1 ZINC000023731079 525052017 /nfs/dbraw/zinc/05/20/17/525052017.db2.gz FOHXQMHKUGLMGC-UHFFFAOYSA-N -1 3 435.484 1.193 50 0 IDAAHM Cc1[nH]c(=O)[n-]c(=O)c1S(=O)(=O)N1CCC(C(=O)Nc2ccc(Cl)cc2)CC1 ZINC000020745947 525401546 /nfs/dbraw/zinc/40/15/46/525401546.db2.gz HRVLHCDRJLLYHB-UHFFFAOYSA-N -1 3 426.882 1.064 50 0 IDAAHM COc1cccc(-n2c([O-])c([C@H]3NCCc4cc(OC)c(OC)cc43)c(=O)[nH]c2=O)c1 ZINC000020519144 525742952 /nfs/dbraw/zinc/74/29/52/525742952.db2.gz ORSJLFFXTGOHRE-IBGZPJMESA-N -1 3 425.441 1.492 50 0 biogenic IDAAHM C[C@@H](OC(=O)c1cccc(S(C)(=O)=O)c1)C(=O)c1ccc([N-]S(C)(=O)=O)cc1 ZINC000012535917 525895962 /nfs/dbraw/zinc/89/59/62/525895962.db2.gz RJIHXKFLEKJBHO-GFCCVEGCSA-N -1 3 425.484 1.890 50 0 IDAAHM O=C(C[C@H]([N-]S(=O)(=O)c1ccc(Cl)cc1)c1ccco1)NCCN1CCOCC1 ZINC000020765931 527149092 /nfs/dbraw/zinc/14/90/92/527149092.db2.gz FDOFONARKNSTDH-KRWDZBQOSA-N -1 3 441.937 1.791 50 0 IDAAHM O=C(Cn1cc(Br)c(=O)[n-]c1=O)N1CCC(C(=O)Nc2ccccc2)CC1 ZINC000012737223 527364253 /nfs/dbraw/zinc/36/42/53/527364253.db2.gz NJVJHQGBOSUGIY-UHFFFAOYSA-N -1 3 435.278 1.176 50 0 IDAAHM O=C(N[C@]1(C(F)(F)F)C(=O)Nc2c1c(=O)[n-]c(=O)n2-c1ccccc1)c1ccncc1 ZINC000001853537 555720817 /nfs/dbraw/zinc/72/08/17/555720817.db2.gz XWHTZVOXEHMPJI-SFHVURJKSA-N -1 3 431.330 1.061 50 0 IDAAHM O=C(Cn1[n-]c(=O)c2ccccc2c1=O)N1CCN(Cc2nc3ccccc3s2)CC1 ZINC000014200083 556390908 /nfs/dbraw/zinc/39/09/08/556390908.db2.gz PDIHTPLWBQKLOU-UHFFFAOYSA-N -1 3 435.509 1.644 50 0 IDAAHM COc1ccc(C(=O)[N-]N2C(=O)N[C@](C)(c3ccccc3)C2=O)cc1S(=O)(=O)N(C)C ZINC000013100046 556459753 /nfs/dbraw/zinc/45/97/53/556459753.db2.gz LKOUBCUIMAJVIK-HXUWFJFHSA-N -1 3 446.485 1.058 50 0 IDAAHM O=c1[n-]c(=O)c(S(=O)(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)c[nH]1 ZINC000016047702 556580663 /nfs/dbraw/zinc/58/06/63/556580663.db2.gz KDLJYKPPXPMWRZ-UHFFFAOYSA-N -1 3 426.498 1.571 50 0 IDAAHM CCOc1ccc(NC(=O)Cc2c(C)nc(N)[n-]c2=O)cc1S(=O)(=O)N1CCCC1 ZINC000032926131 556655184 /nfs/dbraw/zinc/65/51/84/556655184.db2.gz BSFSXXPJFYAOHL-UHFFFAOYSA-N -1 3 435.506 1.025 50 0 IDAAHM Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3cccc4c3C(=O)[N-]C4=O)CC2)cc1 ZINC000011126737 556710401 /nfs/dbraw/zinc/71/04/01/556710401.db2.gz IJBSPIVZIPECJH-UHFFFAOYSA-N -1 3 427.482 1.918 50 0 IDAAHM CN1CCN(C(=O)c2ccc(N3CCNCC3)c([N-]S(=O)(=O)c3ccccc3)c2)CC1 ZINC000033033006 556713518 /nfs/dbraw/zinc/71/35/18/556713518.db2.gz BLGUXWJTXQLFBK-UHFFFAOYSA-N -1 3 443.573 1.285 50 0 IDAAHM COCCNC(=O)c1ccc(N2CCNCC2)c([N-]S(=O)(=O)c2ccc(C)cc2)c1 ZINC000033034086 556715581 /nfs/dbraw/zinc/71/55/81/556715581.db2.gz DSUCZYQWHOQTAU-UHFFFAOYSA-N -1 3 432.546 1.582 50 0 IDAAHM COCCNC(=O)c1ccc(N2CCNCC2)c([N-]S(=O)(=O)c2cc(C)ccc2C)c1 ZINC000033034088 556715846 /nfs/dbraw/zinc/71/58/46/556715846.db2.gz OWTGOKGHEOSGRF-UHFFFAOYSA-N -1 3 446.573 1.890 50 0 IDAAHM O=C([O-])[C@H](CC(=O)Nc1ccc2c(c1)OCCO2)CN1CCN(c2ccccn2)CC1 ZINC000061721725 556730040 /nfs/dbraw/zinc/73/00/40/556730040.db2.gz PKYPCWNBUAQACD-MRXNPFEDSA-N -1 3 426.473 1.704 50 0 IDAAHM O=C(CSc1nnc(Cc2cc(=O)[n-]c(=O)[nH]2)n1-c1ccccc1)Nc1nccs1 ZINC000017192635 557037189 /nfs/dbraw/zinc/03/71/89/557037189.db2.gz DWADXOYOKVWTDC-UHFFFAOYSA-N -1 3 441.498 1.422 50 0 IDAAHM O=C(CSc1nnc(Cc2cc(=O)[n-]c(=O)[nH]2)n1-c1ccccc1)NCc1ccco1 ZINC000017192577 557037283 /nfs/dbraw/zinc/03/72/83/557037283.db2.gz CYEYRIAGNLCGBI-UHFFFAOYSA-N -1 3 438.469 1.236 50 0 IDAAHM CCOC(=O)[C@@H](C)Sc1nnc(Cc2cc(=O)[n-]c(=O)[nH]2)n1-c1ccc(OC)cc1 ZINC000017296784 557046831 /nfs/dbraw/zinc/04/68/31/557046831.db2.gz FNFOTKRBKALEDD-LLVKDONJSA-N -1 3 431.474 1.287 50 0 IDAAHM CCOC(=O)CSc1nnc(Cc2cc(=O)[n-]c(=O)[nH]2)n1-c1ccc(OCC)cc1 ZINC000017315240 557053175 /nfs/dbraw/zinc/05/31/75/557053175.db2.gz KTSLWNGICNSJAG-UHFFFAOYSA-N -1 3 431.474 1.289 50 0 IDAAHM COC(=O)[C@H](c1ccccc1Cl)N1CCN(C(=O)Cc2c(C)nc(C)[n-]c2=O)CC1 ZINC000048277993 557056798 /nfs/dbraw/zinc/05/67/98/557056798.db2.gz AGGLWMJJOWBDMR-IBGZPJMESA-N -1 3 432.908 1.641 50 0 IDAAHM Cc1c2c(=O)[n-]n(C)c2[nH]c(=O)c1CCC(=O)Nc1ccc(N2CCC(O)CC2)cc1 ZINC000048341122 557070448 /nfs/dbraw/zinc/07/04/48/557070448.db2.gz BDLZDXCVKRVXBU-UHFFFAOYSA-N -1 3 425.489 1.396 50 0 IDAAHM O=C(N[C@H]1CCS(=O)(=O)C1)[C@H](Cc1ccccc1)[N-]S(=O)(=O)c1ccccc1F ZINC000024840841 557173324 /nfs/dbraw/zinc/17/33/24/557173324.db2.gz MVFGDLKNCRKXLH-RDJZCZTQSA-N -1 3 440.518 1.019 50 0 IDAAHM O=c1[n-]c(CN2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)nc2ccsc21 ZINC000025720484 557223377 /nfs/dbraw/zinc/22/33/77/557223377.db2.gz RPEJUXWEBNHPJG-UHFFFAOYSA-N -1 3 448.526 1.262 50 0 IDAAHM Cc1cc([N-]C(=O)[C@@H](C)OC(=O)[C@@H]2CCCN(C3=NS(=O)(=O)c4ccccc43)C2)on1 ZINC000011010547 557243221 /nfs/dbraw/zinc/24/32/21/557243221.db2.gz OLFAYTLYDBUCAC-ZIAGYGMSSA-N -1 3 446.485 1.714 50 0 IDAAHM COc1cc([C@H](CC(=O)NCCc2ncn(C)n2)c2oc(C)cc(=O)c2[O-])ccc1O ZINC000604405172 557248670 /nfs/dbraw/zinc/24/86/70/557248670.db2.gz LRVVAJBWKMXSET-AWEZNQCLSA-N -1 3 428.445 1.377 50 0 biogenic IDAAHM CCOC(=O)Cc1cc(=O)n2nc(NCc3cc(Br)ccc3OC)[n-]c2n1 ZINC000101484051 557288026 /nfs/dbraw/zinc/28/80/26/557288026.db2.gz WNANZZSWIMMBDH-UHFFFAOYSA-N -1 3 436.266 1.906 50 0 IDAAHM Cc1cc(C)nc([N-][C@]2(C(F)(F)F)C(=O)Nc3c2c(=O)[nH]c(=O)n3Cc2ccco2)n1 ZINC000101682070 557295118 /nfs/dbraw/zinc/29/51/18/557295118.db2.gz IPLRTQLUYBDNRR-KRWDZBQOSA-N -1 3 436.350 1.407 50 0 IDAAHM COc1ccc([C@@H]2N[C@H](C(=O)[O-])[C@H]3C(=O)N(c4ccccc4)C(=O)[C@H]23)c(OC)c1OC ZINC000106549975 557530197 /nfs/dbraw/zinc/53/01/97/557530197.db2.gz XSGQSKZQZXDUJQ-QAETUUGQSA-N -1 3 426.425 1.616 50 0 IDAAHM CC(=O)Nc1ccc(S(=O)(=O)[N-][C@]2(C(F)(F)F)NC(=O)N(CC(C)C)C2=O)cc1 ZINC000012401445 557820875 /nfs/dbraw/zinc/82/08/75/557820875.db2.gz KGFADPZYPXOIGE-OAHLLOKOSA-N -1 3 436.412 1.390 50 0 IDAAHM CCOc1ccc(-n2c(Cc3cc(=O)[n-]c(=O)[nH]3)nnc2S[C@H](C)C(=O)OC)cc1 ZINC000006578198 562948039 /nfs/dbraw/zinc/94/80/39/562948039.db2.gz ZKANHMPJCSXUGP-LLVKDONJSA-N -1 3 431.474 1.287 50 0 IDAAHM COc1ccc(NC(=O)[C@@H](c2ccc(OC)cc2)N(C)C(=O)C[C@H]2NC(=O)[N-]C2=O)cc1 ZINC000008690844 562963342 /nfs/dbraw/zinc/96/33/42/562963342.db2.gz GRYCXMKNKLYEBT-IEBWSBKVSA-N -1 3 440.456 1.440 50 0 IDAAHM Cc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)c3ccc([O-])cc3)CC2)c(C)c1 ZINC000009633804 562974546 /nfs/dbraw/zinc/97/45/46/562974546.db2.gz USXTYTCFVHVMRS-UHFFFAOYSA-N -1 3 432.498 1.699 50 0 IDAAHM CC(=O)Nc1ccc(S(=O)(=O)[N-][C@]2(C(F)(F)F)N=C(c3ccccc3)NC2=O)cc1 ZINC000020310121 563024496 /nfs/dbraw/zinc/02/44/96/563024496.db2.gz ROPBZGWTNILGQH-QGZVFWFLSA-N -1 3 440.403 1.759 50 0 IDAAHM C[C@H]([N-]S(=O)(=O)c1cccc2nsnc21)C(=O)OCC(=O)N[C@@H]1CCCC[C@@H]1C ZINC000019076940 568636924 /nfs/dbraw/zinc/63/69/24/568636924.db2.gz OTLGGJKPIWALSS-RWMBFGLXSA-N -1 3 440.547 1.596 50 0 IDAAHM Cc1ccc(-n2c3c(c(=O)[n-]c2=O)[C@](NC(=O)c2ccncc2)(C(F)(F)F)C(=O)N3)cc1 ZINC000003622960 568751755 /nfs/dbraw/zinc/75/17/55/568751755.db2.gz LXZWANOZNMYUCL-LJQANCHMSA-N -1 3 445.357 1.369 50 0 IDAAHM O=C(CCNC(=O)c1ccsc1)N1CCC([N-]S(=O)(=O)c2cccs2)CC1 ZINC000025905451 568791157 /nfs/dbraw/zinc/79/11/57/568791157.db2.gz ANYCJTPHKBDMHF-UHFFFAOYSA-N -1 3 427.573 1.899 50 0 IDAAHM COC(=O)c1cn(-c2ccc([C@@]([O-])(C(=O)OC)C(F)(F)F)cc2)cc2c(=O)[nH]nc1-2 ZINC000253415059 568903339 /nfs/dbraw/zinc/90/33/39/568903339.db2.gz ZMAYEFMOHJGEMP-QGZVFWFLSA-N -1 3 425.319 1.375 50 0 IDAAHM COc1cc([C@@H](CC(=O)NCC(=O)N2CCCC2)c2oc(C)cc(=O)c2[O-])ccc1O ZINC000524730817 568904144 /nfs/dbraw/zinc/90/41/44/568904144.db2.gz YKCVLZVXRNJEFI-OAHLLOKOSA-N -1 3 430.457 1.629 50 0 biogenic IDAAHM CCOC(=O)c1sc2[n-]c(CN(CCCOC)C[C@H](O)COC)nc(=O)c2c1C ZINC000036207260 568973213 /nfs/dbraw/zinc/97/32/13/568973213.db2.gz HILJBBAEYGJPOB-ZDUSSCGKSA-N -1 3 427.523 1.316 50 0 IDAAHM CC[C@@H](C)NC(=O)COC(=O)c1ccc(Cl)c(S(=O)(=O)[N-]C[C@H]2CCCO2)c1 ZINC000036228996 568978409 /nfs/dbraw/zinc/97/84/09/568978409.db2.gz RMXBDFAGPSILAI-TZMCWYRMSA-N -1 3 432.926 1.869 50 0 IDAAHM CC[C@H](C)NC(=O)COC(=O)c1ccc(Cl)c(S(=O)(=O)[N-]C[C@@H]2CCCO2)c1 ZINC000036228993 568978468 /nfs/dbraw/zinc/97/84/68/568978468.db2.gz RMXBDFAGPSILAI-JSGCOSHPSA-N -1 3 432.926 1.869 50 0 IDAAHM O=C(Cc1ccc2c(c1)OCCCO2)NCC[N-]S(=O)(=O)c1cccc2nonc21 ZINC000036358551 569085299 /nfs/dbraw/zinc/08/52/99/569085299.db2.gz VINHWNXVAZALPJ-UHFFFAOYSA-N -1 3 432.458 1.021 50 0 IDAAHM CC[C@@H](C)NC(=O)c1cc([N-]S(=O)(=O)c2ccc(OC)cc2)cnc1N1CCNCC1 ZINC000065025124 569090467 /nfs/dbraw/zinc/09/04/67/569090467.db2.gz MSCHHOGALYNHPI-OAHLLOKOSA-N -1 3 447.561 1.829 50 0 IDAAHM CC[C@@H](C)NC(=O)c1cc([N-]S(=O)(=O)c2ccc(F)cc2)cnc1N1CCNCC1 ZINC000065025108 569090488 /nfs/dbraw/zinc/09/04/88/569090488.db2.gz QPAWUIZKIMCEIM-CQSZACIVSA-N -1 3 435.525 1.959 50 0 IDAAHM O=C(c1nnc(-c2csc(S(=O)(=O)[N-]C[C@H]3CCCO3)c2)o1)N1CCCCC1 ZINC000065098965 569104899 /nfs/dbraw/zinc/10/48/99/569104899.db2.gz JZIVSOIWJRXMQC-CYBMUJFWSA-N -1 3 426.520 1.882 50 0 IDAAHM COC(=O)C[C@H](c1ccc(F)c(F)c1)c1oc(CN2CCN(C=O)CC2)cc(=O)c1[O-] ZINC000524734185 569127439 /nfs/dbraw/zinc/12/74/39/569127439.db2.gz GOQOEBSYDWOFIJ-OAHLLOKOSA-N -1 3 436.411 1.593 50 0 IDAAHM COc1ccc(Br)cc1S(=O)(=O)[N-][C@H]1CCCC[C@H]1NS(C)(=O)=O ZINC000170596390 569141979 /nfs/dbraw/zinc/14/19/79/569141979.db2.gz AUUXOZJFNJBRNP-NEPJUHHUSA-N -1 3 441.369 1.596 50 0 IDAAHM COC(=O)[C@H](CS(=O)(=O)[N-]C[C@@H](c1ccc(C)o1)N1CCOCC1)c1ccccc1 ZINC000170603702 569143689 /nfs/dbraw/zinc/14/36/89/569143689.db2.gz SOHXCDIRPFKHMN-MOPGFXCFSA-N -1 3 436.530 1.838 50 0 IDAAHM O=C([O-])[C@H](CC(=O)Nc1ccc2c(c1)OCCO2)CN1CCCN(c2ncccn2)CC1 ZINC000071288661 569150996 /nfs/dbraw/zinc/15/09/96/569150996.db2.gz HQNLBCQUZJYGKV-MRXNPFEDSA-N -1 3 441.488 1.490 50 0 IDAAHM C[C@H](NC(=O)[C@@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@H]21)C(=O)Nc1ccccc1[O-] ZINC000002133891 569185103 /nfs/dbraw/zinc/18/51/03/569185103.db2.gz LPLHLJDAFSPKOR-ZOVYDAAZSA-N -1 3 436.461 1.232 50 0 biogenic IDAAHM CC(=O)[N-]C1=NN(C(C)=O)[C@]2(S1)c1cc(C)ccc1N(CCN1CCCCC1)C2=O ZINC000002196532 569191406 /nfs/dbraw/zinc/19/14/06/569191406.db2.gz JUYHHLVKNBGYFL-NRFANRHFSA-N -1 3 429.546 1.983 50 0 IDAAHM CN(C)S(=O)(=O)c1cccc(S(=O)(=O)[N-]c2ccc(-c3nc[nH]n3)cc2F)c1 ZINC000253424705 569267109 /nfs/dbraw/zinc/26/71/09/569267109.db2.gz JVMNKKJSPUUENQ-UHFFFAOYSA-N -1 3 425.467 1.662 50 0 IDAAHM COc1ccc(S(=O)(=O)N2CCCCC2)cc1[N-]C(=O)c1nc2nccc(C)n2n1 ZINC000013017662 569307246 /nfs/dbraw/zinc/30/72/46/569307246.db2.gz DCLQVOHMFONBIA-UHFFFAOYSA-N -1 3 430.490 1.868 50 0 IDAAHM COC(=O)c1c(C2CC2)csc1[N-]C(=O)C(=O)Nc1cnn(CCN2CCOCC2)c1 ZINC000079111293 569326237 /nfs/dbraw/zinc/32/62/37/569326237.db2.gz SGMXETMUZWLPIM-UHFFFAOYSA-N -1 3 447.517 1.518 50 0 IDAAHM O=c1cc(CO)oc(C(c2cccc(OC(F)F)c2)c2oc(CO)cc(=O)c2O)c1[O-] ZINC000095480920 569374048 /nfs/dbraw/zinc/37/40/48/569374048.db2.gz MVTSAPNFAKERQI-UHFFFAOYSA-N -1 3 438.335 1.770 50 0 IDAAHM CN1CCN(CCCNC(=O)c2ccc3c(c2)[n-]c(=S)n(C[C@@H]2CCCO2)c3=O)CC1 ZINC000020643856 569374887 /nfs/dbraw/zinc/37/48/87/569374887.db2.gz BUNSPWQOMVOLRY-KRWDZBQOSA-N -1 3 445.589 1.232 50 0 IDAAHM CC(C)Oc1ccc(C(c2oc(CO)cc(=O)c2[O-])c2oc(CO)cc(=O)c2O)cc1 ZINC000096114748 569383074 /nfs/dbraw/zinc/38/30/74/569383074.db2.gz JGLBSWILFXSFBG-UHFFFAOYSA-N -1 3 430.409 1.956 50 0 biogenic IDAAHM CC(C)(C)c1ccc(S(=O)(=O)NCCC(=O)N2CC[C@H](n3c([O-])coc3=O)C2)cc1 ZINC000225700778 569407291 /nfs/dbraw/zinc/40/72/91/569407291.db2.gz DTGXDCHGJQNRGC-HNNXBMFYSA-N -1 3 437.518 1.232 50 0 IDAAHM Cc1cc(C)c(C)c(S(=O)(=O)NCCC(=O)N2CC[C@@H](n3c([O-])coc3=O)C2)c1C ZINC000225700744 569407303 /nfs/dbraw/zinc/40/73/03/569407303.db2.gz RPDQCTWUAMVDGO-MRXNPFEDSA-N -1 3 437.518 1.168 50 0 IDAAHM Cc1[nH]c(=O)[n-]c(=O)c1S(=O)(=O)N1CCC[C@@H](C(=O)Nc2cccc(Cl)c2)C1 ZINC000031811893 569457794 /nfs/dbraw/zinc/45/77/94/569457794.db2.gz DWEBPENILAETQG-LLVKDONJSA-N -1 3 426.882 1.064 50 0 IDAAHM CCCn1c(=O)[n-]c(=O)c2c(C(=O)N3CCC[C@H](C(=O)OCC)C3)cc(C3CC3)nc21 ZINC000032059887 569459092 /nfs/dbraw/zinc/45/90/92/569459092.db2.gz BXNRWEDRXXMABQ-AWEZNQCLSA-N -1 3 428.489 1.788 50 0 IDAAHM CC(C)(C)C(=O)N[C@]1(C(F)(F)F)C(=O)Nc2c1c(=O)[n-]c(=O)n2-c1ccc(F)cc1 ZINC000004124402 569460078 /nfs/dbraw/zinc/46/00/78/569460078.db2.gz XTHCCECFXZPRBX-KRWDZBQOSA-N -1 3 428.342 1.537 50 0 IDAAHM O=C(CNC(=O)c1c[n-]c2ccccc2c1=O)N1CCN(C(=O)N2CCCCC2)CC1 ZINC000040145225 569492111 /nfs/dbraw/zinc/49/21/11/569492111.db2.gz VUFOWDOXUJGKLR-UHFFFAOYSA-N -1 3 425.489 1.008 50 0 IDAAHM CC[C@]1(c2ccccc2)NC(=O)N([N-]C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)C1=O ZINC000009497486 569541286 /nfs/dbraw/zinc/54/12/86/569541286.db2.gz NRCQNWBCTZFTQL-HXUWFJFHSA-N -1 3 430.486 1.439 50 0 IDAAHM COc1ccc(C(=O)N2CCC(C(=O)Nc3ccc(S(N)(=O)=O)cc3)CC2)c([O-])c1 ZINC000009984848 569576671 /nfs/dbraw/zinc/57/66/71/569576671.db2.gz NFIOZFJDMZRKCY-UHFFFAOYSA-N -1 3 433.486 1.539 50 0 IDAAHM CCOC(=O)C1CCN(c2nc3c(c(=O)[n-]2)C(C(=O)Nc2ccccc2)CC(=O)N3)CC1 ZINC000012390544 520586708 /nfs/dbraw/zinc/58/67/08/520586708.db2.gz KGWMVSVPARELAZ-HNNXBMFYSA-N -1 3 439.472 1.614 50 0 IDAAHM CCOc1ccc([N-]S(=O)(=O)c2ccc3c(c2)OC[C@H](C(=O)N2CCOCC2)O3)cc1 ZINC000020989726 521134508 /nfs/dbraw/zinc/13/45/08/521134508.db2.gz ASTGKXZMNZUVQV-HXUWFJFHSA-N -1 3 448.497 1.885 50 0 IDAAHM COc1cc([C@@H](c2sc3ncnn3c2[O-])N2CCC(C(N)=O)CC2)cc(OC)c1OC ZINC000022609975 522914380 /nfs/dbraw/zinc/91/43/80/522914380.db2.gz IVFCISINEOTHNH-HNNXBMFYSA-N -1 3 447.517 1.809 50 0 IDAAHM COc1nn(C)cc1C(=O)[N-]c1nnc(SCC(=O)Nc2ccc(C(N)=O)cc2)s1 ZINC000021011356 525089747 /nfs/dbraw/zinc/08/97/47/525089747.db2.gz HYISNGVBTSSSPS-UHFFFAOYSA-N -1 3 447.502 1.362 50 0 IDAAHM O=C(CCNC(=O)NCc1nc2c(cnn2-c2ccccc2)c(=O)[n-]1)NCc1ccccc1 ZINC000012390824 526500815 /nfs/dbraw/zinc/50/08/15/526500815.db2.gz SYCPMFWQPNZDGO-UHFFFAOYSA-N -1 3 445.483 1.615 50 0 IDAAHM Cc1nc(N2CCOCC2)[n-]c(=O)c1CCC(=O)N1CCN(Cc2ccccc2)CC1 ZINC000012764758 526970260 /nfs/dbraw/zinc/97/02/60/526970260.db2.gz YYWXKXOKEBUAPH-UHFFFAOYSA-N -1 3 425.533 1.192 50 0 IDAAHM COC(=O)CN1C(=S)N(C)C(=O)/C1=C/c1ccc([O-])c(I)c1 ZINC000002830619 555832081 /nfs/dbraw/zinc/83/20/81/555832081.db2.gz DSMPCMBIVOMULP-POHAHGRESA-N -1 3 432.239 1.570 50 0 IDAAHM COc1ccc(-n2c3c(c(=O)[n-]c2=O)[C@@](NC(=O)C(C)(C)C)(C(F)(F)F)C(=O)N3)cc1 ZINC000002863664 555846455 /nfs/dbraw/zinc/84/64/55/555846455.db2.gz YXXBMHYZFHIKEB-SFHVURJKSA-N -1 3 440.378 1.406 50 0 IDAAHM CCN1CCC[C@H]1CNC(=O)C(=O)Nc1ccc(S(=O)(=O)[N-]c2cc(C)on2)cc1 ZINC000013731508 556295812 /nfs/dbraw/zinc/29/58/12/556295812.db2.gz HIGHFYZONSDZFF-HNNXBMFYSA-N -1 3 435.506 1.323 50 0 IDAAHM C[C@H]([N-]S(=O)(=O)c1ccc(Cl)c(Cl)c1)C(=O)N(C)[C@H]1CCS(=O)(=O)C1 ZINC000032780674 556345976 /nfs/dbraw/zinc/34/59/76/556345976.db2.gz JINXFUKNXMPJEC-UWVGGRQHSA-N -1 3 429.347 1.306 50 0 IDAAHM C[C@@H]([N-]S(=O)(=O)c1ccc(Cl)c(Cl)c1)C(=O)N(C)[C@H]1CCS(=O)(=O)C1 ZINC000032780672 556345981 /nfs/dbraw/zinc/34/59/81/556345981.db2.gz JINXFUKNXMPJEC-ZJUUUORDSA-N -1 3 429.347 1.306 50 0 IDAAHM O=C([N-]N1C(=O)c2ccccc2C1=O)C1CCN(C2=NS(=O)(=O)c3ccccc32)CC1 ZINC000012973186 556419724 /nfs/dbraw/zinc/41/97/24/556419724.db2.gz MNCBEUIFWUKECX-UHFFFAOYSA-N -1 3 438.465 1.175 50 0 IDAAHM CCOC(=O)c1c(C)oc2ncn(CC(=O)c3ccc([N-]S(C)(=O)=O)cc3)c(=O)c21 ZINC000027991017 556439706 /nfs/dbraw/zinc/43/97/06/556439706.db2.gz FUBUVVRIKYXILU-UHFFFAOYSA-N -1 3 433.442 1.729 50 0 IDAAHM O=C(CCn1[n-]c(=O)c2ccccc2c1=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1 ZINC000013112647 556465474 /nfs/dbraw/zinc/46/54/74/556465474.db2.gz AZSCDBFDAJIJAD-UHFFFAOYSA-N -1 3 442.497 1.503 50 0 IDAAHM O=C([N-]N1C(=O)NC2(CCCCC2)C1=O)c1ccc(S(=O)(=O)NCc2ccco2)cc1 ZINC000013117744 556470751 /nfs/dbraw/zinc/47/07/51/556470751.db2.gz MOTYIODNIXUIQB-UHFFFAOYSA-N -1 3 446.485 1.658 50 0 IDAAHM CCN(C(=O)CSc1nc2c(cnn2-c2ccccc2)c(=O)[n-]1)[C@@H]1CCS(=O)(=O)C1 ZINC000013135833 556483730 /nfs/dbraw/zinc/48/37/30/556483730.db2.gz PMWROWRTLCADAE-CQSZACIVSA-N -1 3 447.542 1.237 50 0 IDAAHM COC(=O)c1cccc(OCC[N-]S(=O)(=O)c2cc3c(cc2Cl)NC(=O)CO3)c1 ZINC000030952821 556517879 /nfs/dbraw/zinc/51/78/79/556517879.db2.gz DYFOXKQPMMISEZ-UHFFFAOYSA-N -1 3 440.861 1.815 50 0 IDAAHM CSCC[C@H](NC(=O)[C@H]1CC[C@H](CNC(=O)[C@@H](N)Cc2ccccc2)CC1)C(=O)[O-] ZINC000247960313 556650669 /nfs/dbraw/zinc/65/06/69/556650669.db2.gz DDDLLUYLHYJMDV-VJANTYMQSA-N -1 3 435.590 1.802 50 0 biogenic IDAAHM COc1ccc(S(=O)(=O)NCCNC(=O)c2c[n-]c3cc(OC)ccc3c2=O)cc1 ZINC000032928408 556656825 /nfs/dbraw/zinc/65/68/25/556656825.db2.gz FJHBORQZFRZIEG-UHFFFAOYSA-N -1 3 431.470 1.254 50 0 IDAAHM CC(=O)Nc1ccc([N-]S(=O)(=O)c2ccc(N3C(=O)CCS3(=O)=O)cc2C)cc1 ZINC000011858101 556663293 /nfs/dbraw/zinc/66/32/93/556663293.db2.gz UXXHUKNBUAOHGB-UHFFFAOYSA-N -1 3 437.499 1.821 50 0 IDAAHM COCCNC(=O)c1ccc(N2CCNCC2)c([N-]S(=O)(=O)c2ccc(C)cc2C)c1 ZINC000033034097 556715798 /nfs/dbraw/zinc/71/57/98/556715798.db2.gz LAJIZDBBFDVPOL-UHFFFAOYSA-N -1 3 446.573 1.890 50 0 IDAAHM CC(=O)Nc1cccc(NC(=O)C[C@@H](CN2CCN(c3ccccn3)CC2)C(=O)[O-])c1 ZINC000072401665 556801049 /nfs/dbraw/zinc/80/10/49/556801049.db2.gz QWCBWDIYFCTXLV-KRWDZBQOSA-N -1 3 425.489 1.892 50 0 IDAAHM COC(=O)c1sccc1S(=O)(=O)[N-]CCn1nc(-c2cccnc2)n(C2CC2)c1=O ZINC000206641143 556825897 /nfs/dbraw/zinc/82/58/97/556825897.db2.gz VNZNZKAXKKQNMN-UHFFFAOYSA-N -1 3 449.514 1.268 50 0 IDAAHM CC(=O)N1CCc2cc(S(=O)(=O)[N-]c3ccc4c(c3)CCN4S(C)(=O)=O)ccc21 ZINC000019819413 556922480 /nfs/dbraw/zinc/92/24/80/556922480.db2.gz MGYDDOSHDYUBMC-UHFFFAOYSA-N -1 3 435.527 1.719 50 0 IDAAHM O=C(CSc1nnc(Cc2cc(=O)[n-]c(=O)[nH]2)n1-c1ccccc1)NC1CCCCC1 ZINC000017192542 557037259 /nfs/dbraw/zinc/03/72/59/557037259.db2.gz UFOPNKSVEXTJGQ-UHFFFAOYSA-N -1 3 440.529 1.776 50 0 IDAAHM O=C(CSc1nnc(Cc2cc(=O)[n-]c(=O)[nH]2)n1-c1ccccc1)NCc1ccccc1 ZINC000017179173 557038179 /nfs/dbraw/zinc/03/81/79/557038179.db2.gz UAYQIJVCXVTZKL-UHFFFAOYSA-N -1 3 448.508 1.643 50 0 IDAAHM O=C(CNC(=O)c1c[n-]c2ccccc2c1=O)N1CCC[C@H]1c1nnc2n1CCCCC2 ZINC000048299912 557061662 /nfs/dbraw/zinc/06/16/62/557061662.db2.gz GZZXMMAXIGWKSU-SFHVURJKSA-N -1 3 434.500 1.940 50 0 IDAAHM O=C(Cc1sc(N2CCCCC2)nc1[O-])Nc1cccc(C(=O)Nc2nc[nH]n2)c1 ZINC000023142135 557067545 /nfs/dbraw/zinc/06/75/45/557067545.db2.gz OVAHHWSMYVZDCE-CQSZACIVSA-N -1 3 427.490 1.870 50 0 IDAAHM Nc1[nH]c(=O)[n-]c(=O)c1[C@H](c1cccc(C(F)(F)F)c1)N1CCN(c2ccccn2)CC1 ZINC000023865291 557121199 /nfs/dbraw/zinc/12/11/99/557121199.db2.gz DLOVJBOOBYJXRP-KRWDZBQOSA-N -1 3 446.433 1.971 50 0 IDAAHM CNS(=O)(=O)c1cccc(C(=O)[N-]N2C(=O)N[C@](C)(CCc3ccccc3)C2=O)c1 ZINC000023949806 557127244 /nfs/dbraw/zinc/12/72/44/557127244.db2.gz BGLYMJNMYZCOQL-HXUWFJFHSA-N -1 3 430.486 1.183 50 0 IDAAHM O=C(N[C@H]1CCS(=O)(=O)C1)[C@@H](Cc1ccccc1)[N-]S(=O)(=O)c1ccccc1F ZINC000024840848 557173287 /nfs/dbraw/zinc/17/32/87/557173287.db2.gz MVFGDLKNCRKXLH-DOTOQJQBSA-N -1 3 440.518 1.019 50 0 IDAAHM O=C(N[C@@H]1CCS(=O)(=O)C1)[C@H](Cc1ccccc1)[N-]S(=O)(=O)c1ccccc1F ZINC000024840830 557173308 /nfs/dbraw/zinc/17/33/08/557173308.db2.gz MVFGDLKNCRKXLH-WBVHZDCISA-N -1 3 440.518 1.019 50 0 IDAAHM CCOC(=O)c1[n-]n(CCC(C)=O)c2c(O)n(-c3ccc(Br)cc3)c(=O)c1-2 ZINC000100939470 557202795 /nfs/dbraw/zinc/20/27/95/557202795.db2.gz XSIBGWBWCQDLDE-HIFRSBDPSA-N -1 3 436.262 1.521 50 0 IDAAHM Cc1ccc(-n2c(=O)c3cc4c(cc3c2=O)c(=O)n(-c2ccc(C)cc2O)c4=O)c([O-])c1 ZINC000000820918 557267869 /nfs/dbraw/zinc/26/78/69/557267869.db2.gz XVDZHGMSNCQEEL-UHFFFAOYSA-N -1 3 428.400 1.919 50 0 IDAAHM COc1ccc(OC)c(S(=O)(=O)[N-]c2cc3c(cc2Cl)n(C)c(=O)c(=O)n3C)c1 ZINC000101365152 557277410 /nfs/dbraw/zinc/27/74/10/557277410.db2.gz XZTVFLXXEWATJR-UHFFFAOYSA-N -1 3 439.877 1.709 50 0 IDAAHM O=C([O-])[C@@H](CC(=O)Nc1ccc2c(c1)OCO2)CN1CCN(Cc2ccccn2)CC1 ZINC000072403290 557395741 /nfs/dbraw/zinc/39/57/41/557395741.db2.gz VTXNKDSRSZMJDF-INIZCTEOSA-N -1 3 426.473 1.658 50 0 IDAAHM C[N-]S(=O)(=O)c1ccc(CNC(=O)[C@@](N)(c2cccc(F)c2)C(F)(F)F)s1 ZINC000225702910 557766728 /nfs/dbraw/zinc/76/67/28/557766728.db2.gz RSTHJRNJHZBGSQ-AWEZNQCLSA-N -1 3 425.429 1.828 50 0 IDAAHM COc1cc(Cl)c([N-]S(=O)(=O)c2cc3[nH]c(=O)c(=O)[nH]c3cc2C)c(OC)c1 ZINC000008591294 562951990 /nfs/dbraw/zinc/95/19/90/562951990.db2.gz NFEXQSRINCTHLG-UHFFFAOYSA-N -1 3 425.850 1.996 50 0 IDAAHM COCCNC(=O)c1cnc2ccc(S(=O)(=O)Nc3ccc(F)cc3F)cc2c1[O-] ZINC000008595100 562953213 /nfs/dbraw/zinc/95/32/13/562953213.db2.gz KQFOHEPFIKSICS-UHFFFAOYSA-N -1 3 437.424 1.983 50 0 IDAAHM NC(=O)C1CCN(C(=O)c2ccc(Cl)c(S(=O)(=O)[N-]Cc3ccco3)c2)CC1 ZINC000009129266 562967698 /nfs/dbraw/zinc/96/76/98/562967698.db2.gz CHGADLDYISYWCF-UHFFFAOYSA-N -1 3 425.894 1.749 50 0 IDAAHM COc1ccc(C(c2oc(CO)cc(=O)c2[O-])c2oc(CO)cc(=O)c2O)cc1OC ZINC000012080473 562980809 /nfs/dbraw/zinc/98/08/09/562980809.db2.gz GFLORGUQLQZLDR-UHFFFAOYSA-N -1 3 432.381 1.186 50 0 biogenic IDAAHM CCOC[C@@H](O)CN(CCCOC)Cc1nc(=O)c2c(C)c(C(=O)OCC)sc2[n-]1 ZINC000036206686 568972764 /nfs/dbraw/zinc/97/27/64/568972764.db2.gz FMLBKVRXFIVWFD-AWEZNQCLSA-N -1 3 441.550 1.706 50 0 IDAAHM CNC(=O)c1cc([N-]S(=O)(=O)c2ccc(C(C)(C)C)cc2)cnc1N1CCNCC1 ZINC000065025284 569090642 /nfs/dbraw/zinc/09/06/42/569090642.db2.gz KVGQOOFAGXMJRZ-UHFFFAOYSA-N -1 3 431.562 1.949 50 0 IDAAHM COc1cc([C@H](CC(=O)N[C@H]2C=CS(=O)(=O)C2)c2oc(C)cc(=O)c2[O-])ccc1O ZINC000524731794 569126603 /nfs/dbraw/zinc/12/66/03/569126603.db2.gz KQRGDAUIDRPQMW-KBPBESRZSA-N -1 3 435.454 1.317 50 0 biogenic IDAAHM COc1ccc(Br)cc1S(=O)(=O)[N-][C@@H]1CCCC[C@@H]1NS(C)(=O)=O ZINC000170596387 569141938 /nfs/dbraw/zinc/14/19/38/569141938.db2.gz AUUXOZJFNJBRNP-NWDGAFQWSA-N -1 3 441.369 1.596 50 0 IDAAHM COC(=O)c1ccc(F)c(S(=O)(=O)[N-][C@@H](CC(C)C)c2nc(-c3nc[nH]n3)no2)c1 ZINC000095449602 569367642 /nfs/dbraw/zinc/36/76/42/569367642.db2.gz QEIMOIFGADDCIQ-LBPRGKRZSA-N -1 3 438.441 1.846 50 0 IDAAHM CC(=O)NCc1ccc(S(=O)(=O)[N-]Cc2ccccc2CN2CCC(O)CC2)s1 ZINC000095462008 569369990 /nfs/dbraw/zinc/36/99/90/569369990.db2.gz WIZHJRWAKVRYFF-UHFFFAOYSA-N -1 3 437.587 1.819 50 0 IDAAHM CN1CCN(CCCNC(=O)c2ccc3c(c2)[n-]c(=S)n(C[C@H]2CCCO2)c3=O)CC1 ZINC000020643858 569374871 /nfs/dbraw/zinc/37/48/71/569374871.db2.gz BUNSPWQOMVOLRY-QGZVFWFLSA-N -1 3 445.589 1.232 50 0 IDAAHM O=C(CC[N-]S(=O)(=O)c1ccccc1F)N1CC(S(=O)(=O)c2ccc(F)cc2)C1 ZINC000096104273 569382161 /nfs/dbraw/zinc/38/21/61/569382161.db2.gz RIFPTKYPDRYORF-UHFFFAOYSA-N -1 3 444.481 1.318 50 0 IDAAHM CCn1c2ccc(-c3noc(C[N-]S(=O)(=O)c4ccccc4)n3)cc2[nH]c(=O)c1=O ZINC000096320616 569394069 /nfs/dbraw/zinc/39/40/69/569394069.db2.gz PHGXKOGIKNFIJY-UHFFFAOYSA-N -1 3 427.442 1.238 50 0 IDAAHM O=C(COC(=O)Cn1[n-]c(=O)c2ccccc2c1=O)Nc1ccccc1Br ZINC000002649349 569414494 /nfs/dbraw/zinc/41/44/94/569414494.db2.gz VRICLOSBVFITOT-UHFFFAOYSA-N -1 3 432.230 1.634 50 0 IDAAHM CNC(=O)NC(=O)[C@H](c1ccccc1)N1CCC([N-]S(=O)(=O)c2cccs2)CC1 ZINC000057611568 569440186 /nfs/dbraw/zinc/44/01/86/569440186.db2.gz RMCJSVVQLDVIJS-KRWDZBQOSA-N -1 3 436.559 1.688 50 0 IDAAHM Cc1[nH]c(=O)[n-]c(=O)c1S(=O)(=O)N1CCC(C(=O)NC2CCCCCCC2)CC1 ZINC000031811152 569457744 /nfs/dbraw/zinc/45/77/44/569457744.db2.gz MKMOGZLJTJTUOT-UHFFFAOYSA-N -1 3 426.539 1.001 50 0 IDAAHM O=C(CC[N-]S(=O)(=O)c1c(Cl)cccc1Cl)N1CCN(C(=O)C2CC2)CC1 ZINC000008771017 569475149 /nfs/dbraw/zinc/47/51/49/569475149.db2.gz YQBUBAYAIOIACR-UHFFFAOYSA-N -1 3 434.345 1.743 50 0 IDAAHM O=C1CCCC(=O)N1CCS(=O)(=O)[N-]c1ccc(Cl)c(N2CCCS2(=O)=O)c1 ZINC000038677605 569466610 /nfs/dbraw/zinc/46/66/10/569466610.db2.gz OJLLLMXMKBONDA-UHFFFAOYSA-N -1 3 449.938 1.161 50 0 IDAAHM Cc1noc(C)c1S(=O)(=O)[N-][C@@H](C)C(=O)NCC(=O)Nc1ccc(F)c(F)c1F ZINC000008937077 569488103 /nfs/dbraw/zinc/48/81/03/569488103.db2.gz LBLNWNVGUJBDTB-QMMMGPOBSA-N -1 3 434.396 1.130 50 0 IDAAHM O=C(Cn1[n-]c(=O)c2ccccc2c1=O)Nc1cccc(S(=O)(=O)N2CCCCC2)c1 ZINC000009545375 569546098 /nfs/dbraw/zinc/54/60/98/569546098.db2.gz SHKCEXSRGHQDKJ-UHFFFAOYSA-N -1 3 442.497 1.503 50 0 IDAAHM C[C@H](Nc1ccc([N-]S(=O)(=O)c2ccc3c(c2)OCCO3)cc1)C(=O)N1CCNC1=O ZINC000009949514 569574238 /nfs/dbraw/zinc/57/42/38/569574238.db2.gz ARMCDLGCZBYRPV-ZDUSSCGKSA-N -1 3 446.485 1.611 50 0 IDAAHM CCOC(=O)c1c(C)nc(=O)[n-]c1SCC(=O)NCCc1ccc(OC)c(OC)c1 ZINC000010213750 569579118 /nfs/dbraw/zinc/57/91/18/569579118.db2.gz JYANOTFBYYDOFL-UHFFFAOYSA-N -1 3 435.502 1.723 50 0 IDAAHM O=C1NCCc2ccc([N-]S(=O)(=O)c3ccc(N4CCCCS4(=O)=O)cc3)cc21 ZINC000077200983 569586616 /nfs/dbraw/zinc/58/66/16/569586616.db2.gz DDUCHKGVFBLYEL-UHFFFAOYSA-N -1 3 435.527 1.703 50 0 IDAAHM C[C@@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)[N-]C4=NCCS4)cn1c32 ZINC000008900690 132297409 /nfs/dbraw/zinc/29/74/09/132297409.db2.gz MWLRZKXESMZMGU-GFCCVEGCSA-N -1 3 445.520 1.678 50 0 IDAAHM O=C(Cn1[n-]c(=O)c2ccccc2c1=O)N1C[C@H](C(=O)N2CCCCC2)Oc2ccccc21 ZINC000014237595 132356910 /nfs/dbraw/zinc/35/69/10/132356910.db2.gz PVBKNBIQVOWWMZ-HXUWFJFHSA-N -1 3 448.479 1.497 50 0 IDAAHM CCN(CC)S(=O)(=O)c1ccc(NC(=O)Cn2[n-]c(=O)c3ccccc3c2=O)cc1 ZINC000012797226 520803627 /nfs/dbraw/zinc/80/36/27/520803627.db2.gz IXJCCKDWNXFWMF-UHFFFAOYSA-N -1 3 430.486 1.359 50 0 IDAAHM COc1ccc(-n2c(=O)[nH]c([O-])c([C@@H]3NCCc4c5cc(OC)ccc5[nH]c43)c2=O)cc1 ZINC000020610562 523310157 /nfs/dbraw/zinc/31/01/57/523310157.db2.gz VRXZSLIWMTWQDR-FQEVSTJZSA-N -1 3 434.452 1.965 50 0 biogenic IDAAHM COc1ccc(-n2c([O-])c([C@@H]3NCCc4c5cc(OC)ccc5[nH]c43)c(=O)[nH]c2=O)cc1 ZINC000020610562 523310163 /nfs/dbraw/zinc/31/01/63/523310163.db2.gz VRXZSLIWMTWQDR-FQEVSTJZSA-N -1 3 434.452 1.965 50 0 biogenic IDAAHM COC(=O)[C@](O)(COC(=O)c1cccc(Cl)c1)[C@]([O-])(c1nccn1C)C(F)(F)F ZINC000012558706 524007126 /nfs/dbraw/zinc/00/71/26/524007126.db2.gz HALOWZHOEAFVJB-HZPDHXFCSA-N -1 3 436.770 1.585 50 0 IDAAHM COc1ccc(OC)c(-n2c(=O)[nH]c([O-])c([C@H]3NCCc4c5ccccc5[nH]c43)c2=O)c1 ZINC000020611697 524794971 /nfs/dbraw/zinc/79/49/71/524794971.db2.gz CCYQHEZAHSACIC-HXUWFJFHSA-N -1 3 434.452 1.965 50 0 biogenic IDAAHM COc1ccc(OC)c(-n2c([O-])c([C@H]3NCCc4c5ccccc5[nH]c43)c(=O)[nH]c2=O)c1 ZINC000020611697 524794985 /nfs/dbraw/zinc/79/49/85/524794985.db2.gz CCYQHEZAHSACIC-HXUWFJFHSA-N -1 3 434.452 1.965 50 0 biogenic IDAAHM COc1ccc(OC)c(-n2c(=O)[nH]c([O-])c([C@@H]3NCCc4c5ccccc5[nH]c43)c2=O)c1 ZINC000020611695 524795428 /nfs/dbraw/zinc/79/54/28/524795428.db2.gz CCYQHEZAHSACIC-FQEVSTJZSA-N -1 3 434.452 1.965 50 0 biogenic IDAAHM COc1ccc(OC)c(-n2c([O-])c([C@@H]3NCCc4c5ccccc5[nH]c43)c(=O)[nH]c2=O)c1 ZINC000020611695 524795440 /nfs/dbraw/zinc/79/54/40/524795440.db2.gz CCYQHEZAHSACIC-FQEVSTJZSA-N -1 3 434.452 1.965 50 0 biogenic IDAAHM O=C(CCNC(=O)NCc1nc2c(cnn2-c2ccccc2)c(=O)[n-]1)NC1CCCCC1 ZINC000012409149 526500835 /nfs/dbraw/zinc/50/08/35/526500835.db2.gz PVFMBTMBADBXOG-UHFFFAOYSA-N -1 3 437.504 1.747 50 0 IDAAHM Cc1nc(N2CCOCC2)ncc1-c1cc(=O)[n-]c(N2CCN(Cc3ccccc3)CC2)n1 ZINC000022607757 526971158 /nfs/dbraw/zinc/97/11/58/526971158.db2.gz XMDDEGDXGHYODN-UHFFFAOYSA-N -1 3 447.543 1.694 50 0 IDAAHM O=C(Nc1ccc2c(c1)OCCO2)C1CC(=O)Nc2nc(N3CCCCC3)[n-]c(=O)c21 ZINC000012391488 527285587 /nfs/dbraw/zinc/28/55/87/527285587.db2.gz DPRCUELSPVYLGH-ZDUSSCGKSA-N -1 3 425.445 1.596 50 0 IDAAHM O=C(Cn1[n-]c(=O)c2ccccc2c1=O)Nc1cccc(S(=O)(=O)NC2=NCCC2)c1 ZINC000012689142 527416606 /nfs/dbraw/zinc/41/66/06/527416606.db2.gz SDOBLHGOQLJXDY-UHFFFAOYSA-N -1 3 441.469 1.211 50 0 IDAAHM Cc1ccc(/C=C/S(=O)(=O)[N-]CC(=O)OCCN2C(=O)c3ccccc3C2=O)cc1 ZINC000010022220 555691177 /nfs/dbraw/zinc/69/11/77/555691177.db2.gz KVHYORAFAOUPAF-JLHYYAGUSA-N -1 3 428.466 1.725 50 0 IDAAHM O=C(N[C@@]1(C(F)(F)F)C(=O)Nc2c1c(=O)[n-]c(=O)n2-c1ccccc1)c1ccncc1 ZINC000001853540 555720887 /nfs/dbraw/zinc/72/08/87/555720887.db2.gz XWHTZVOXEHMPJI-GOSISDBHSA-N -1 3 431.330 1.061 50 0 IDAAHM O=C(N[C@@]1(C(F)(F)F)C(=O)Nc2c1c(=O)[n-]c(=O)n2-c1ccccc1F)c1ccncc1 ZINC000003641206 555943299 /nfs/dbraw/zinc/94/32/99/555943299.db2.gz DBWVYOSUWLNSEB-GOSISDBHSA-N -1 3 449.320 1.200 50 0 IDAAHM CSCC[C@H]([N-]S(=O)(=O)c1ccccc1F)C(=O)NCCC(=O)N1CCCC1 ZINC000014170790 556381515 /nfs/dbraw/zinc/38/15/15/556381515.db2.gz UKIHRQFGEPOMAP-HNNXBMFYSA-N -1 3 431.555 1.354 50 0 IDAAHM O=C(CC[N-]S(=O)(=O)c1ccccc1F)NCC(=O)Nc1ccc(F)c(F)c1F ZINC000014200428 556390861 /nfs/dbraw/zinc/39/08/61/556390861.db2.gz YGKSKISLYDLRJB-UHFFFAOYSA-N -1 3 433.383 1.666 50 0 IDAAHM CCOC(=O)c1c(C)c(C(=O)OCCOC)sc1[N-]C(=O)C(=O)NC[C@H]1CCCO1 ZINC000072309171 556569689 /nfs/dbraw/zinc/56/96/89/556569689.db2.gz KCTGUFLELXPBQC-GFCCVEGCSA-N -1 3 442.490 1.270 50 0 IDAAHM CCOC(=O)c1c(C)c(C(=O)OCCOC)sc1[N-]C(=O)C(=O)NC[C@@H]1CCCO1 ZINC000072309170 556569772 /nfs/dbraw/zinc/56/97/72/556569772.db2.gz KCTGUFLELXPBQC-LBPRGKRZSA-N -1 3 442.490 1.270 50 0 IDAAHM COc1cccc(-n2c([O-])c([C@@H]3NCCc4cc(OC)c(OC)cc43)c(=O)[nH]c2=O)c1 ZINC000016994781 556652476 /nfs/dbraw/zinc/65/24/76/556652476.db2.gz ORSJLFFXTGOHRE-LJQANCHMSA-N -1 3 425.441 1.492 50 0 biogenic IDAAHM CSCC[C@H](N)C(=O)NC[C@H]1CC[C@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)[O-])CC1 ZINC000248083431 556661106 /nfs/dbraw/zinc/66/11/06/556661106.db2.gz QXJUHVKDXVNFBY-VJANTYMQSA-N -1 3 435.590 1.802 50 0 biogenic IDAAHM COc1ccc([N-]S(=O)(=O)c2ccc(N3C(=O)CCS3(=O)=O)cc2C)cc1OC ZINC000011858113 556663279 /nfs/dbraw/zinc/66/32/79/556663279.db2.gz ZXLMPCMSFRMPCW-UHFFFAOYSA-N -1 3 440.499 1.880 50 0 IDAAHM CC(=O)Nc1ccc([N-]S(=O)(=O)c2ccc(N3C(=O)[C@@H](C)CS3(=O)=O)cc2)cc1 ZINC000011858232 556663597 /nfs/dbraw/zinc/66/35/97/556663597.db2.gz OGADWHIOPMFKHK-LBPRGKRZSA-N -1 3 437.499 1.758 50 0 IDAAHM O=S(=O)([N-]C[C@H]1CCN(CCN2CCOCC2)C1)c1cc(Cl)sc1Cl ZINC000032929521 556671955 /nfs/dbraw/zinc/67/19/55/556671955.db2.gz JZACLIPDKLHEPZ-GFCCVEGCSA-N -1 3 428.407 1.987 50 0 IDAAHM CC(=O)Nc1ccc(S(=O)(=O)[N-]c2cc(C(=O)N(C)C)ccc2N2CCNCC2)cc1 ZINC000033033058 556713582 /nfs/dbraw/zinc/71/35/82/556713582.db2.gz YMADCLMJKUSQJH-UHFFFAOYSA-N -1 3 445.545 1.557 50 0 IDAAHM CCNC(=O)c1ccc(N2CCNCC2)c([N-]S(=O)(=O)c2ccc(OC)c(OC)c2)c1 ZINC000033034141 556715862 /nfs/dbraw/zinc/71/58/62/556715862.db2.gz RRSRTTZLLSHEJS-UHFFFAOYSA-N -1 3 448.545 1.664 50 0 IDAAHM COCCNC(=O)c1ccc(N2CCNCC2)c([N-]S(=O)(=O)c2cccc(C)c2)c1 ZINC000033034116 556715931 /nfs/dbraw/zinc/71/59/31/556715931.db2.gz INRXXLMILOQZPN-UHFFFAOYSA-N -1 3 432.546 1.582 50 0 IDAAHM O=S(=O)([N-]CCCN1CCN(c2ncccn2)CC1)c1ccc(Cl)nc1Cl ZINC000058084688 556757134 /nfs/dbraw/zinc/75/71/34/556757134.db2.gz SXMYPLDCVRFJLA-UHFFFAOYSA-N -1 3 431.349 1.669 50 0 IDAAHM Cc1cc(C)n2nc(C(=O)[N-]c3ccc(F)c(S(=O)(=O)N4CCOCC4)c3)nc2n1 ZINC000008723914 556843511 /nfs/dbraw/zinc/84/35/11/556843511.db2.gz XVOQMNFHIFOSDC-UHFFFAOYSA-N -1 3 434.453 1.153 50 0 IDAAHM COCCn1c(=O)[n-]c(=O)c2c3c(cnc21)C(=O)C[C@@H](c1ccc(OC)c(OC)c1)C3 ZINC000019821255 556924442 /nfs/dbraw/zinc/92/44/42/556924442.db2.gz QHQQUEAELIQKLQ-ZDUSSCGKSA-N -1 3 425.441 1.661 50 0 IDAAHM C[N-]S(=O)(=O)c1cc(C(=O)OCC(=O)c2ccc3c(c2)NC(=O)CO3)ccc1Cl ZINC000032945045 557028366 /nfs/dbraw/zinc/02/83/66/557028366.db2.gz HJKRAOJOMWUNFY-UHFFFAOYSA-N -1 3 438.845 1.619 50 0 IDAAHM O=C(CSc1nnc(Cc2cc(=O)[n-]c(=O)[nH]2)n1-c1ccccc1)N1CCCCCC1 ZINC000017192528 557037292 /nfs/dbraw/zinc/03/72/92/557037292.db2.gz WSRXKYCVDXXROA-UHFFFAOYSA-N -1 3 440.529 1.729 50 0 IDAAHM C[C@H]([N-]S(=O)(=O)c1ccccc1C(F)(F)F)C(=O)N1CCN(c2ncccn2)CC1 ZINC000017299821 557052714 /nfs/dbraw/zinc/05/27/14/557052714.db2.gz BGRWAEXPVCIZNV-ZDUSSCGKSA-N -1 3 443.451 1.511 50 0 IDAAHM Cc1ccc(C(=O)NCCNC(=O)CC[N-]S(=O)(=O)c2ccc(F)c(F)c2)cc1F ZINC000022976322 557055449 /nfs/dbraw/zinc/05/54/49/557055449.db2.gz LLGSXLHDABVGFO-UHFFFAOYSA-N -1 3 443.447 1.627 50 0 IDAAHM C[C@@H]([N-]S(=O)(=O)c1cc(S(C)(=O)=O)ccc1Br)C(=O)NC(C)(C)C ZINC000048312585 557066888 /nfs/dbraw/zinc/06/68/88/557066888.db2.gz MGKXEZYRWXQTQG-SECBINFHSA-N -1 3 441.369 1.434 50 0 IDAAHM O=c1c(CN2CCOCC2)coc([O-])c1CN1CCN(Cc2ccc3c(c2)OCO3)CC1 ZINC000101411367 557284378 /nfs/dbraw/zinc/28/43/78/557284378.db2.gz PTECEANNJABWLZ-UHFFFAOYSA-N -1 3 443.500 1.224 50 0 IDAAHM O=c1occ(CN2CCOCC2)c([O-])c1CN1CCN(Cc2ccc3c(c2)OCO3)CC1 ZINC000101411367 557284381 /nfs/dbraw/zinc/28/43/81/557284381.db2.gz PTECEANNJABWLZ-UHFFFAOYSA-N -1 3 443.500 1.224 50 0 IDAAHM CCOC(=O)c1[n-]c(COC(=O)CN2C(=O)[C@@H]3CCCC[C@H]3C2=O)c(C(=O)OCC)c1C ZINC000102280856 557317250 /nfs/dbraw/zinc/31/72/50/557317250.db2.gz LQNZICPGZHUVFC-ZIAGYGMSSA-N -1 3 448.472 1.895 50 0 IDAAHM CCOC(=O)c1[n-]c(COC(=O)CN2C(=O)[C@@H]3CCCC[C@@H]3C2=O)c(C(=O)OCC)c1C ZINC000102280850 557317270 /nfs/dbraw/zinc/31/72/70/557317270.db2.gz LQNZICPGZHUVFC-OKILXGFUSA-N -1 3 448.472 1.895 50 0 IDAAHM O=C(C[N-]S(=O)(=O)c1ccccc1C(F)(F)F)N1CC[C@H](CN2CCOCC2)C1 ZINC000225808731 557779546 /nfs/dbraw/zinc/77/95/46/557779546.db2.gz IWFSFIOIETVXKS-CQSZACIVSA-N -1 3 435.468 1.164 50 0 IDAAHM O=C(C[N-]S(=O)(=O)c1ccccc1C(F)(F)F)N1CC[C@@H](CN2CCOCC2)C1 ZINC000225808754 557779624 /nfs/dbraw/zinc/77/96/24/557779624.db2.gz IWFSFIOIETVXKS-AWEZNQCLSA-N -1 3 435.468 1.164 50 0 IDAAHM O=C(N[C@@]1(C(F)(F)F)C(=O)Nc2c1c(=O)[n-]c(=O)n2-c1ccccc1)c1cccnc1 ZINC000001839236 562924837 /nfs/dbraw/zinc/92/48/37/562924837.db2.gz AYKNIMNMOOKULJ-GOSISDBHSA-N -1 3 431.330 1.061 50 0 IDAAHM CCOC([O-])=NC(=O)c1cn(N(C)c2ncc(C(F)(F)F)cc2Cl)c(=O)[nH]c1=O ZINC000003116924 562932527 /nfs/dbraw/zinc/93/25/27/562932527.db2.gz MMOOIYBJNFURFU-UHFFFAOYSA-N -1 3 435.746 1.390 50 0 IDAAHM CC1(C)CC(=O)c2c([O-])cc(OCC(=O)NCCc3ccc(S(N)(=O)=O)cc3)cc2O1 ZINC000008878323 562965640 /nfs/dbraw/zinc/96/56/40/562965640.db2.gz AVRYCXOFHOCUBP-UHFFFAOYSA-N -1 3 448.497 1.521 50 0 biogenic IDAAHM CC(C)[C@@H]([N-]S(=O)(=O)c1cccs1)C(=O)N[C@H](C)c1ccc(S(N)(=O)=O)cc1 ZINC000009466936 562971725 /nfs/dbraw/zinc/97/17/25/562971725.db2.gz OEHOPHNJQFJONC-MLGOLLRUSA-N -1 3 445.588 1.576 50 0 IDAAHM O=C(OCc1nc2ccsc2c(=O)[n-]1)c1cccc(S(=O)(=O)N2CCOCC2)c1 ZINC000009742430 562976358 /nfs/dbraw/zinc/97/63/58/562976358.db2.gz PWGRKAHKFWQADY-UHFFFAOYSA-N -1 3 435.483 1.363 50 0 IDAAHM O=C(N[C@]1(C(F)(F)F)C(=O)Nc2c1c(=O)[n-]c(=O)n2-c1ccc(F)cc1)c1ccncc1 ZINC000003641216 568752382 /nfs/dbraw/zinc/75/23/82/568752382.db2.gz PXSMLEKVUSVFPK-SFHVURJKSA-N -1 3 449.320 1.200 50 0 IDAAHM O=S(=O)([N-]C[C@@H]1CCS(=O)(=O)C1)c1ccc(Br)cc1Br ZINC000040446119 568878214 /nfs/dbraw/zinc/87/82/14/568878214.db2.gz MPMGTABSZZLUHJ-QMMMGPOBSA-N -1 3 447.170 1.925 50 0 IDAAHM CN(C)c1nc(C[N-]S(=O)(=O)c2ccc(C(F)(F)F)cc2)nc(N2CCOCC2)n1 ZINC000575608515 568878421 /nfs/dbraw/zinc/87/84/21/568878421.db2.gz UYSFSJUTZIVEOX-UHFFFAOYSA-N -1 3 446.455 1.272 50 0 IDAAHM C[N-]S(=O)(=O)c1cc(C(=O)O[C@@H](C)C(=O)Nc2sccc2C(N)=O)ccc1Cl ZINC000013010929 568900097 /nfs/dbraw/zinc/90/00/97/568900097.db2.gz SBQWNJRGOLAJIE-QMMMGPOBSA-N -1 3 445.906 1.593 50 0 IDAAHM COc1ccc([C@@H]2N[C@H](C(=O)[O-])[C@@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@H]23)c(OC)c1OC ZINC000245295369 568914360 /nfs/dbraw/zinc/91/43/60/568914360.db2.gz DJUHLCLAQVXCJB-YVSFHVDLSA-N -1 3 444.415 1.755 50 0 IDAAHM CCc1nc(CN2C(=O)COc3cc(S(=O)(=O)[N-]CCOC)c(Cl)cc32)no1 ZINC000065022505 569088905 /nfs/dbraw/zinc/08/89/05/569088905.db2.gz PMPWGRWRJHLNPN-UHFFFAOYSA-N -1 3 430.870 1.136 50 0 IDAAHM CC[C@H](C)NC(=O)c1cc([N-]S(=O)(=O)c2ccc(F)cc2)cnc1N1CCNCC1 ZINC000065025109 569090362 /nfs/dbraw/zinc/09/03/62/569090362.db2.gz QPAWUIZKIMCEIM-AWEZNQCLSA-N -1 3 435.525 1.959 50 0 IDAAHM O=C(c1nc(-c2csc(S(=O)(=O)[N-]Cc3cccnc3)c2)no1)N1CCOCC1 ZINC000065097486 569103807 /nfs/dbraw/zinc/10/38/07/569103807.db2.gz KRAFEHUYDLCSQQ-UHFFFAOYSA-N -1 3 435.487 1.144 50 0 IDAAHM COc1cc([C@H](CC(=O)NCCc2nc(C)no2)c2oc(C)cc(=O)c2[O-])ccc1O ZINC000524730039 569125880 /nfs/dbraw/zinc/12/58/80/569125880.db2.gz SDISWASOPFKXRJ-AWEZNQCLSA-N -1 3 429.429 1.940 50 0 biogenic IDAAHM COc1cc([C@H](CC(=O)N[C@@H]2CCS(=O)(=O)C2)c2oc(C)cc(=O)c2[O-])ccc1O ZINC000524731438 569126485 /nfs/dbraw/zinc/12/64/85/569126485.db2.gz XYBBCSLUKDMCAQ-KGLIPLIRSA-N -1 3 437.470 1.193 50 0 biogenic IDAAHM COc1cc([C@H](CC(=O)N[C@@H]2C=CS(=O)(=O)C2)c2oc(C)cc(=O)c2[O-])ccc1O ZINC000524731795 569126665 /nfs/dbraw/zinc/12/66/65/569126665.db2.gz KQRGDAUIDRPQMW-KGLIPLIRSA-N -1 3 435.454 1.317 50 0 biogenic IDAAHM O=C(CCNC1=NS(=O)(=O)c2ccccc21)Nc1ccc(Br)[n-]c1=O ZINC000170611641 569145122 /nfs/dbraw/zinc/14/51/22/569145122.db2.gz SWGNWYGTFFKURY-UHFFFAOYSA-N -1 3 425.264 1.617 50 0 IDAAHM COc1ccc([N-]S(=O)(=O)c2cc(C(=O)N3C[C@@H]4OCCN(C)[C@H]4C3)ccc2C)cc1 ZINC000089651313 569160636 /nfs/dbraw/zinc/16/06/36/569160636.db2.gz DNJALXHLHKTVCD-PMACEKPBSA-N -1 3 445.541 1.959 50 0 IDAAHM Cc1cc(NC(=O)CSc2nnc(Cc3cc(=O)[n-]c(=O)[nH]3)n2-c2ccccc2)no1 ZINC000017025652 569170969 /nfs/dbraw/zinc/17/09/69/569170969.db2.gz IGZSEHHOHHUKTL-UHFFFAOYSA-N -1 3 439.457 1.262 50 0 IDAAHM C[C@@H](NC(=O)[C@@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@H]21)C(=O)Nc1ccccc1[O-] ZINC000002133893 569185087 /nfs/dbraw/zinc/18/50/87/569185087.db2.gz LPLHLJDAFSPKOR-QAXQKDMVSA-N -1 3 436.461 1.232 50 0 biogenic IDAAHM O=C(N[C@]1(C(F)(F)F)C(=O)Nc2c1c(=O)[n-]c(=O)n2-c1ccccc1)C1CCCCC1 ZINC000002415303 569301370 /nfs/dbraw/zinc/30/13/70/569301370.db2.gz OUGCUOGJWZQCSE-IBGZPJMESA-N -1 3 436.390 1.932 50 0 IDAAHM COCCn1c(=O)[n-]c(=O)c2c1nc(CCc1ccccc1)c(=O)n2Cc1ccccc1 ZINC000008861409 569479990 /nfs/dbraw/zinc/47/99/90/569479990.db2.gz PNAJZMBGZWJIOH-UHFFFAOYSA-N -1 3 432.480 1.726 50 0 IDAAHM O=C(NCCNC(=O)c1ccc([O-])cc1)c1sccc1S(=O)(=O)N1CCCCC1 ZINC000040119669 569489409 /nfs/dbraw/zinc/48/94/09/569489409.db2.gz MQDALENXCBWUBV-UHFFFAOYSA-N -1 3 437.543 1.788 50 0 IDAAHM COCCn1c(N)c(N(Cc2ccccc2)C(=O)c2cnc3ccccc3n2)c(=O)[n-]c1=O ZINC000009245361 569515345 /nfs/dbraw/zinc/51/53/45/569515345.db2.gz ZLJBYKCPQCIMIU-UHFFFAOYSA-N -1 3 446.467 1.555 50 0 IDAAHM Cn1c(CCC(=O)[N-]C2=NCCS2)nc2cc(S(=O)(=O)N3CCCCC3)ccc21 ZINC000009350373 569524774 /nfs/dbraw/zinc/52/47/74/569524774.db2.gz UOKTVFSAVNXMAH-UHFFFAOYSA-N -1 3 435.575 1.900 50 0 IDAAHM CCOC(=O)c1c2c(sc1NC(=O)COC(=O)CC[C@H]1NC(=O)[N-]C1=O)CCCC2 ZINC000009492109 569540522 /nfs/dbraw/zinc/54/05/22/569540522.db2.gz GDOJEGGHXJMJOW-LLVKDONJSA-N -1 3 437.474 1.274 50 0 IDAAHM COCCCNC(=O)c1cnc2ccc(S(=O)(=O)N3C[C@H](C)C[C@H](C)C3)cc2c1[O-] ZINC000009495450 569541093 /nfs/dbraw/zinc/54/10/93/569541093.db2.gz SLEKRNPRZNRSQL-GASCZTMLSA-N -1 3 435.546 1.961 50 0 IDAAHM Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1cccc(-c2nnn[n-]2)c1 ZINC000009595648 569550757 /nfs/dbraw/zinc/55/07/57/569550757.db2.gz MWAXOGSAMLYSFJ-UHFFFAOYSA-N -1 3 428.474 1.448 50 0 IDAAHM Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1cccc(-c2nn[n-]n2)c1 ZINC000009595648 569550758 /nfs/dbraw/zinc/55/07/58/569550758.db2.gz MWAXOGSAMLYSFJ-UHFFFAOYSA-N -1 3 428.474 1.448 50 0 IDAAHM C[C@]1(c2ccccc2)NC(=O)N([N-]C(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)C1=O ZINC000009766577 569566866 /nfs/dbraw/zinc/56/68/66/569566866.db2.gz LHGVOANAUXJEQK-OAQYLSRUSA-N -1 3 442.497 1.583 50 0 IDAAHM O=C(C[N-]S(=O)(=O)/C=C/c1ccccc1)OCC(=O)N1CCN(c2ccccc2)CC1 ZINC000009562581 132321715 /nfs/dbraw/zinc/32/17/15/132321715.db2.gz NTBBERPYBCTRGX-LFIBNONCSA-N -1 3 443.525 1.469 50 0 IDAAHM O=C(CCC[N-]S(=O)(=O)c1ccc(F)cc1F)N1CCN(c2ncccn2)CC1 ZINC000009671604 132325062 /nfs/dbraw/zinc/32/50/62/132325062.db2.gz NGODOCZZYRSFIN-UHFFFAOYSA-N -1 3 425.461 1.162 50 0 IDAAHM CC(C)CN1CCO[C@@H](CNC(=O)c2ccc(Cl)c(S(=O)(=O)[N-]C3CC3)c2)C1 ZINC000022693646 519729535 /nfs/dbraw/zinc/72/95/35/519729535.db2.gz ULOWPZTVVAOJRU-INIZCTEOSA-N -1 3 429.970 1.867 50 0 IDAAHM CCOC(=O)c1cc(-c2ccc(S(=O)(=O)[N-]CC[C@H](C)N3CCOCC3)s2)on1 ZINC000020994891 521424897 /nfs/dbraw/zinc/42/48/97/521424897.db2.gz BNJWDXXIYFNXPL-ZDUSSCGKSA-N -1 3 443.547 1.969 50 0 IDAAHM CCN1C(=O)[C@@H](CC(=O)NCCc2ccccc2)N([N-]C(=O)c2cccnc2)C1=S ZINC000012411900 521526586 /nfs/dbraw/zinc/52/65/86/521526586.db2.gz UUHWXGUGBSIGBW-QGZVFWFLSA-N -1 3 425.514 1.293 50 0 IDAAHM COC(=O)c1cc(OC)c(OC)cc1NC(=O)CCn1[n-]c(=O)c2ccccc2c1=O ZINC000018118732 521898349 /nfs/dbraw/zinc/89/83/49/521898349.db2.gz RZICONHTNNEYKW-UHFFFAOYSA-N -1 3 427.413 1.935 50 0 IDAAHM COCCn1c(N)c(N(Cc2ccccc2)C(=O)COc2cccc(C)c2)c(=O)[n-]c1=O ZINC000012785689 522070634 /nfs/dbraw/zinc/07/06/34/522070634.db2.gz OSZBXBOHXYRNKS-UHFFFAOYSA-N -1 3 438.484 1.686 50 0 IDAAHM COc1ccc(F)cc1S(=O)(=O)[N-]C[C@@H](c1ccc2c(c1)OCO2)N1CCOCC1 ZINC000022851219 524325604 /nfs/dbraw/zinc/32/56/04/524325604.db2.gz QVZRXTUJHXAAPG-INIZCTEOSA-N -1 3 438.477 1.915 50 0 IDAAHM COc1ccc([O-])c(C(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)c1 ZINC000012859025 524726265 /nfs/dbraw/zinc/72/62/65/524726265.db2.gz FOVYXWGHUJPQGD-UHFFFAOYSA-N -1 3 448.497 1.709 50 0 IDAAHM C[C@@H]1CN(S(=O)(=O)c2ccc(C(=O)[N-]c3nnc(-c4ccno4)o3)cc2)C[C@H](C)O1 ZINC000022710804 525049076 /nfs/dbraw/zinc/04/90/76/525049076.db2.gz NBIVDPRODICLDD-TXEJJXNPSA-N -1 3 433.446 1.775 50 0 IDAAHM Cc1[nH]c(=O)[n-]c(=O)c1S(=O)(=O)N1CCC(C(=O)Nc2ccc(C(C)C)cc2)CC1 ZINC000020724429 525402244 /nfs/dbraw/zinc/40/22/44/525402244.db2.gz RDYHEOYNNOBDEX-UHFFFAOYSA-N -1 3 434.518 1.534 50 0 IDAAHM C[C@H](O)[C@@H]([N-]S(=O)(=O)c1ccc(Cl)c(Cl)c1)C(=O)OCC(=O)N1CCCC1 ZINC000020822215 525829576 /nfs/dbraw/zinc/82/95/76/525829576.db2.gz GORPBNYZKORCSS-ZUZCIYMTSA-N -1 3 439.317 1.187 50 0 IDAAHM O=C(NCC[N-]S(=O)(=O)c1cccs1)[C@@H]1CC(=O)N(c2ccc(Cl)cc2)C1 ZINC000020723009 526337067 /nfs/dbraw/zinc/33/70/67/526337067.db2.gz OEVIDZKXVYYIHQ-GFCCVEGCSA-N -1 3 427.935 1.849 50 0 IDAAHM O=C(CCNC(=O)NCc1nc2c(cnn2-c2ccccc2)c(=O)[n-]1)Nc1ccccc1 ZINC000012322125 526500627 /nfs/dbraw/zinc/50/06/27/526500627.db2.gz UGKSBMUATIESOT-UHFFFAOYSA-N -1 3 431.456 1.937 50 0 IDAAHM NC(=O)NCCC(=O)N1CCN(Cc2nc(=O)c3c(-c4cccs4)csc3[n-]2)CC1 ZINC000022023864 526932287 /nfs/dbraw/zinc/93/22/87/526932287.db2.gz CJIKEZJLIQGFLH-UHFFFAOYSA-N -1 3 446.558 1.416 50 0 IDAAHM O=C(COc1ccccc1)NCC(=O)N1CCC([N-]S(=O)(=O)c2cccs2)CC1 ZINC000012890713 526984171 /nfs/dbraw/zinc/98/41/71/526984171.db2.gz YOGFVLCCQHBFKF-UHFFFAOYSA-N -1 3 437.543 1.213 50 0 IDAAHM CCCCC(=O)N[C@]1(C(F)(F)F)C(=O)Nc2c1c(=O)[n-]c(=O)n2-c1ccc(F)cc1 ZINC000002601405 555789787 /nfs/dbraw/zinc/78/97/87/555789787.db2.gz FLCWJAFJHOTHDW-KRWDZBQOSA-N -1 3 428.342 1.681 50 0 IDAAHM COc1ccc(CCNC(=O)CC[N-]S(=O)(=O)c2cccc3nonc32)cc1OC ZINC000003665244 555945209 /nfs/dbraw/zinc/94/52/09/555945209.db2.gz OHFDEVGHLCZMQB-UHFFFAOYSA-N -1 3 434.474 1.267 50 0 IDAAHM Cc1noc(C)c1S(=O)(=O)[N-]CCC(=O)N1CCC(C(=O)N2CCCCCC2)CC1 ZINC000014201704 556392043 /nfs/dbraw/zinc/39/20/43/556392043.db2.gz CJHXPRPUQNGJMD-UHFFFAOYSA-N -1 3 440.566 1.601 50 0 IDAAHM Cc1ccc(C)c(S(=O)(=O)NCCC(=O)Nc2ccccc2[N-]S(C)(=O)=O)c1 ZINC000032809828 556394853 /nfs/dbraw/zinc/39/48/53/556394853.db2.gz JSYAAQBFYDFQGW-UHFFFAOYSA-N -1 3 425.532 1.982 50 0 IDAAHM COc1cc2c(cc1OC)CN(C(=O)COC(=O)c1cccc([N-]S(C)(=O)=O)c1)CC2 ZINC000014639064 556430767 /nfs/dbraw/zinc/43/07/67/556430767.db2.gz CCQRLQPXIFOLLD-UHFFFAOYSA-N -1 3 448.497 1.817 50 0 IDAAHM O=C(N[C@@H](Cc1ccccc1)C(=O)N1CC[C@]2(C1)NC(=O)[N-]C2=O)OCc1ccccc1 ZINC000072290897 556487593 /nfs/dbraw/zinc/48/75/93/556487593.db2.gz WBFPLCBVKNLGCL-FDDCHVKYSA-N -1 3 436.468 1.335 50 0 IDAAHM COc1ccc(NC(=O)[C@H](c2ccc(OC)cc2)N(C)C(=O)C[C@H]2NC(=O)[N-]C2=O)cc1 ZINC000013146695 556488778 /nfs/dbraw/zinc/48/87/78/556488778.db2.gz GRYCXMKNKLYEBT-MJGOQNOKSA-N -1 3 440.456 1.440 50 0 IDAAHM Cn1c2cc(Cl)c(S(=O)(=O)[N-]Cc3ccc4c(c3)n(C)c(=O)n4C)cc2oc1=O ZINC000013577059 556526478 /nfs/dbraw/zinc/52/64/78/556526478.db2.gz WMBSUJGPTTYDGJ-UHFFFAOYSA-N -1 3 436.877 1.454 50 0 IDAAHM CCOC(=O)c1c2c(sc1[N-]C(=O)C(=O)NCCN1CCOCC1)COC(C)(C)C2 ZINC000013592865 556530963 /nfs/dbraw/zinc/53/09/63/556530963.db2.gz KWDDPJUSSJRWKG-UHFFFAOYSA-N -1 3 439.534 1.163 50 0 IDAAHM COc1ccc([N-]S(=O)(=O)c2ccc(N3C(=O)[C@H](C)CS3(=O)=O)cc2)cc1OC ZINC000011858250 556663514 /nfs/dbraw/zinc/66/35/14/556663514.db2.gz VCZBIOOEPBBGAQ-GFCCVEGCSA-N -1 3 440.499 1.817 50 0 IDAAHM CCn1cc(S(=O)(=O)N2CCC[C@@H](C(=O)N3NC=C[C@@]3([O-])C(F)(F)F)C2)c(C)n1 ZINC000017101266 556665937 /nfs/dbraw/zinc/66/59/37/556665937.db2.gz VPJSUTRZBAGHIW-IUODEOHRSA-N -1 3 437.444 1.081 50 0 IDAAHM Cc1ccccc1S(=O)(=O)[N-]c1cc(C(=O)N2CCOCC2)ccc1N1CCNCC1 ZINC000033033516 556714523 /nfs/dbraw/zinc/71/45/23/556714523.db2.gz MWADRUMDHYYSRQ-UHFFFAOYSA-N -1 3 444.557 1.678 50 0 IDAAHM O=C(CC[C@H]1NC(=O)[N-]C1=O)N[C@H](CN1CCCC1=O)c1cccc(C(F)(F)F)c1 ZINC000058298016 556778367 /nfs/dbraw/zinc/77/83/67/556778367.db2.gz PFTVSYYEWFERJI-ZIAGYGMSSA-N -1 3 426.395 1.473 50 0 IDAAHM O=C([O-])[C@H](CC(=O)Nc1ccc2c(c1)OCO2)CN1CCN(Cc2ccccn2)CC1 ZINC000072403289 556822716 /nfs/dbraw/zinc/82/27/16/556822716.db2.gz VTXNKDSRSZMJDF-MRXNPFEDSA-N -1 3 426.473 1.658 50 0 IDAAHM CS(=O)(=O)c1cccc(C(=O)[N-]c2nnc(CCS(=O)(=O)c3ccccc3)o2)c1 ZINC000010692297 557018863 /nfs/dbraw/zinc/01/88/63/557018863.db2.gz QDEYHTZDKYGHEB-UHFFFAOYSA-N -1 3 435.483 1.742 50 0 IDAAHM O=C(CSc1nnc(Cc2cc(=O)[n-]c(=O)[nH]2)n1-c1ccccc1)Nc1ccccc1 ZINC000017190633 557035803 /nfs/dbraw/zinc/03/58/03/557035803.db2.gz UWUYPSZQXAQZER-UHFFFAOYSA-N -1 3 434.481 1.966 50 0 IDAAHM COc1ccc(OC)c(S(=O)(=O)[N-]c2ccc(N3CCNCC3)c(C(=O)N(C)C)c2)c1 ZINC000033275416 557054563 /nfs/dbraw/zinc/05/45/63/557054563.db2.gz XMOJJFTTZLJESE-UHFFFAOYSA-N -1 3 448.545 1.616 50 0 IDAAHM Cc1nc(N2CCOCC2)[n-]c(=O)c1CCC(=O)Nc1cccc(CN2CCOCC2)c1 ZINC000048290783 557055249 /nfs/dbraw/zinc/05/52/49/557055249.db2.gz JWCRVBGAOOYTBJ-UHFFFAOYSA-N -1 3 441.532 1.318 50 0 IDAAHM O=C(Cn1[n-]c(=O)c2ccccc2c1=O)NC[C@H](c1ccc(F)cc1)N1CCOCC1 ZINC000023408988 557090941 /nfs/dbraw/zinc/09/09/41/557090941.db2.gz RRKHKJAJBZRGCU-LJQANCHMSA-N -1 3 426.448 1.431 50 0 IDAAHM O=C(N[C@@H](Cc1ccccc1)C(=O)N1CC[C@@]2(C1)NC(=O)[N-]C2=O)OCc1ccccc1 ZINC000072290899 557153752 /nfs/dbraw/zinc/15/37/52/557153752.db2.gz WBFPLCBVKNLGCL-MBSDFSHPSA-N -1 3 436.468 1.335 50 0 IDAAHM Cc1cc([N-]C(=O)[C@H](C)OC(=O)[C@H]2CCCN(C3=NS(=O)(=O)c4ccccc43)C2)on1 ZINC000011010554 557243586 /nfs/dbraw/zinc/24/35/86/557243586.db2.gz OLFAYTLYDBUCAC-KBPBESRZSA-N -1 3 446.485 1.714 50 0 IDAAHM CCOC(=O)c1[n-]n(CCC(C)=O)c2c(O)n(-c3ccc(Br)cc3)c(=O)c1-2 ZINC000018167272 557245304 /nfs/dbraw/zinc/24/53/04/557245304.db2.gz XSIBGWBWCQDLDE-UKRRQHHQSA-N -1 3 436.262 1.521 50 0 IDAAHM COCCNC(=O)C[N-]S(=O)(=O)c1cc(Br)ccc1Br ZINC000014199865 557425582 /nfs/dbraw/zinc/42/55/82/557425582.db2.gz ZLUQKAICJODGJQ-UHFFFAOYSA-N -1 3 430.118 1.253 50 0 IDAAHM CC(C)(C)OC(=O)N[C@@H](C(=O)N1CCN(C(=O)c2cccc([O-])c2)CC1)C1CCOCC1 ZINC000225767199 557774783 /nfs/dbraw/zinc/77/47/83/557774783.db2.gz NMVQIZIIXNPQIR-LJQANCHMSA-N -1 3 447.532 1.997 50 0 IDAAHM COC(=O)C[C@@H]1c2cc(OC)c(OC)cc2CCN1S(=O)(=O)c1ccc2nn[n-]c2c1 ZINC000225832673 557782873 /nfs/dbraw/zinc/78/28/73/557782873.db2.gz CLLNNVSZEAWMEV-QGZVFWFLSA-N -1 3 446.485 1.826 50 0 IDAAHM COC(=O)C[C@@H]1c2cc(OC)c(OC)cc2CCN1S(=O)(=O)c1ccc2[n-]nnc2c1 ZINC000225832673 557782875 /nfs/dbraw/zinc/78/28/75/557782875.db2.gz CLLNNVSZEAWMEV-QGZVFWFLSA-N -1 3 446.485 1.826 50 0 IDAAHM COC(=O)C[C@@H]1c2cc(OC)c(OC)cc2CCN1S(=O)(=O)c1ccc2n[n-]nc2c1 ZINC000225832673 557782878 /nfs/dbraw/zinc/78/28/78/557782878.db2.gz CLLNNVSZEAWMEV-QGZVFWFLSA-N -1 3 446.485 1.826 50 0 IDAAHM COCCN1C(=O)[N-]C(=O)[C@]2(Cc3ccccc3N3CCN(Cc4ccccc4)C[C@H]32)C1=O ZINC000229905182 557833955 /nfs/dbraw/zinc/83/39/55/557833955.db2.gz XNAGHJADFQNGEY-SQJMNOBHSA-N -1 3 448.523 1.645 50 0 IDAAHM Cc1ccc(CNC(=O)c2cnc3ccc(S(=O)(=O)N4CCOCC4)cc3c2[O-])cc1 ZINC000006296578 562946566 /nfs/dbraw/zinc/94/65/66/562946566.db2.gz PZJZVAKDWQYGLZ-UHFFFAOYSA-N -1 3 441.509 1.787 50 0 IDAAHM CCOC(=O)[C@@H](C)Sc1nnc(Cc2cc(=O)[n-]c(=O)[nH]2)n1-c1ccc(OCC)cc1 ZINC000006577958 562947928 /nfs/dbraw/zinc/94/79/28/562947928.db2.gz ARSGWEAMUHEDJW-GFCCVEGCSA-N -1 3 445.501 1.677 50 0 aggregator IDAAHM CC(=O)Nc1ccc(S(=O)(=O)[N-][C@@]2(C(F)(F)F)N=C(c3ccccc3)NC2=O)cc1 ZINC000020310117 563024477 /nfs/dbraw/zinc/02/44/77/563024477.db2.gz ROPBZGWTNILGQH-KRWDZBQOSA-N -1 3 440.403 1.759 50 0 IDAAHM COC(=O)c1ccc2[nH]c3c(c2c1)CN(C(=O)Cn1[n-]c(=O)c2ccccc2c1=O)CC3 ZINC000025451310 568659002 /nfs/dbraw/zinc/65/90/02/568659002.db2.gz LBKLOJSZMHQJDX-UHFFFAOYSA-N -1 3 432.436 1.543 50 0 IDAAHM Cc1ccc(C(=O)Nc2cccc3c2C(=O)[N-]C3=O)cc1S(=O)(=O)N1CCOCC1 ZINC000003313199 568745872 /nfs/dbraw/zinc/74/58/72/568745872.db2.gz ZZMSHKXQJIDDCZ-UHFFFAOYSA-N -1 3 429.454 1.152 50 0 IDAAHM O=C(Cc1ccccc1)N[C@@]1(C(F)(F)F)C(=O)Nc2c1c(=O)[n-]c(=O)n2-c1ccccc1 ZINC000003623113 568751742 /nfs/dbraw/zinc/75/17/42/568751742.db2.gz OAFSPDBCOWXMSS-HXUWFJFHSA-N -1 3 444.369 1.594 50 0 IDAAHM Cc1ccc(-n2c3c(c(=O)[n-]c2=O)[C@@](NC(=O)c2ccncc2)(C(F)(F)F)C(=O)N3)cc1 ZINC000003622957 568751768 /nfs/dbraw/zinc/75/17/68/568751768.db2.gz LXZWANOZNMYUCL-IBGZPJMESA-N -1 3 445.357 1.369 50 0 IDAAHM O=C(Cc1ccccc1)N[C@]1(C(F)(F)F)C(=O)Nc2c1c(=O)[n-]c(=O)n2-c1ccccc1 ZINC000003623111 568751789 /nfs/dbraw/zinc/75/17/89/568751789.db2.gz OAFSPDBCOWXMSS-FQEVSTJZSA-N -1 3 444.369 1.594 50 0 IDAAHM CCOC(=O)c1[n-]n(CCC(C)=O)c2c(O)n(-c3ccc(Br)cc3)c(=O)c1-2 ZINC000226972905 568885556 /nfs/dbraw/zinc/88/55/56/568885556.db2.gz XSIBGWBWCQDLDE-ZFWWWQNUSA-N -1 3 436.262 1.521 50 0 IDAAHM O=C(N[C@]1(C(F)(F)F)C(=O)Nc2c1c(=O)[n-]c(=O)n2-c1ccccc1)c1ccc(F)cc1 ZINC000001873269 568917176 /nfs/dbraw/zinc/91/71/76/568917176.db2.gz DNHVPMCSWWUSHB-IBGZPJMESA-N -1 3 448.332 1.805 50 0 IDAAHM COc1cc([C@@H](CC(=O)N[C@H]2CCS(=O)(=O)C2)c2oc(C)cc(=O)c2[O-])ccc1O ZINC000524731439 569126409 /nfs/dbraw/zinc/12/64/09/569126409.db2.gz XYBBCSLUKDMCAQ-UONOGXRCSA-N -1 3 437.470 1.193 50 0 biogenic IDAAHM O=C(C[C@@H]1NC(=O)c2ccccc2NC1=O)Nc1n[n-]c([C@H]2COc3ccccc3O2)n1 ZINC000524732495 569127423 /nfs/dbraw/zinc/12/74/23/569127423.db2.gz JJYZPEASNOWSFB-XJKSGUPXSA-N -1 3 434.412 1.397 50 0 IDAAHM CCN(CC)S(=O)(=O)c1cc(C(=O)OCC(=O)[N-]C(=O)c2cccs2)n(C)c1 ZINC000036795411 569138072 /nfs/dbraw/zinc/13/80/72/569138072.db2.gz TXCDLOOQFLLYPS-UHFFFAOYSA-N -1 3 427.504 1.231 50 0 IDAAHM CCCCCCn1cc(S(=O)(=O)[N-]c2ccc(OCC)c(CO)c2)c(=O)[nH]c1=O ZINC000089953410 569168704 /nfs/dbraw/zinc/16/87/04/569168704.db2.gz KUWVYGAXIAWMTJ-UHFFFAOYSA-N -1 3 425.507 1.809 50 0 IDAAHM COC(=O)[C@]([N-]S(=O)(=O)c1ccccc1)(NC(=O)Cc1ccccc1)C(F)(F)F ZINC000002196988 569191514 /nfs/dbraw/zinc/19/15/14/569191514.db2.gz MAZHBSSHTLHGBP-QGZVFWFLSA-N -1 3 430.404 1.755 50 0 IDAAHM O=C(N[C@]1(C(F)(F)F)C(=O)Nc2c1c(=O)[n-]c(=O)n2-c1ccc(F)cc1)c1ccco1 ZINC000002237520 569212478 /nfs/dbraw/zinc/21/24/78/569212478.db2.gz DKBOEFCISTZZHZ-KRWDZBQOSA-N -1 3 438.293 1.398 50 0 IDAAHM CS(=O)(=O)[N-]c1cccc2c1ccn2CC(=O)N1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2 ZINC000225406640 569297986 /nfs/dbraw/zinc/29/79/86/569297986.db2.gz LATKKCRUUKXPIC-CVEARBPZSA-N -1 3 440.525 1.820 50 0 biogenic IDAAHM CSCc1nnc([N-]C(=O)c2ccc(S(=O)(=O)N3C[C@@H](C)O[C@H](C)C3)cc2)o1 ZINC000002457014 569314373 /nfs/dbraw/zinc/31/43/73/569314373.db2.gz ZSFDUIBEVPCLQN-VXGBXAGGSA-N -1 3 426.520 1.983 50 0 IDAAHM COc1c2c(cc3c1[C@@H](c1c([O-])[nH]c(=O)n(-c4ccc(C)cc4)c1=O)N(C)CC3)OCO2 ZINC000020111637 569334655 /nfs/dbraw/zinc/33/46/55/569334655.db2.gz KXIJSSQQEJKUKK-SFHVURJKSA-N -1 3 437.452 1.854 50 0 biogenic IDAAHM COc1c2c(cc3c1[C@@H](c1c(=O)[nH]c(=O)n(-c4ccc(C)cc4)c1[O-])N(C)CC3)OCO2 ZINC000020111637 569334656 /nfs/dbraw/zinc/33/46/56/569334656.db2.gz KXIJSSQQEJKUKK-SFHVURJKSA-N -1 3 437.452 1.854 50 0 biogenic IDAAHM CCS(=O)(=O)[N-]c1ccc(S(=O)(=O)N(C)Cc2ccc(C(=O)NC)cc2)cc1F ZINC000095452571 569368054 /nfs/dbraw/zinc/36/80/54/569368054.db2.gz IUFGRJCXQGVYGR-UHFFFAOYSA-N -1 3 443.522 1.768 50 0 IDAAHM CCCn1c(=O)[n-]c(=O)c2c(C(=O)NC[C@@](C)(O)CC(=O)OCC)cc(C(C)C)nc21 ZINC000096011909 569380045 /nfs/dbraw/zinc/38/00/45/569380045.db2.gz DBPVETXWVWAYQO-NRFANRHFSA-N -1 3 434.493 1.052 50 0 IDAAHM Cc1cc(N2CCOCC2)nc(C[N-]S(=O)(=O)c2ccc(OC(F)(F)F)cc2)n1 ZINC000096120931 569385081 /nfs/dbraw/zinc/38/50/81/569385081.db2.gz SEQCMQWLDLHOCF-UHFFFAOYSA-N -1 3 432.424 1.999 50 0 IDAAHM COCc1cc(=O)c([O-])c([C@@H](CC(=O)N2CCOCC2)c2ccc(C(=O)OC)cc2)o1 ZINC000096221883 569387015 /nfs/dbraw/zinc/38/70/15/569387015.db2.gz BACKOPBXLGDDLC-KRWDZBQOSA-N -1 3 431.441 1.659 50 0 biogenic IDAAHM O=C(Nc1cccc2c1C(=O)[N-]C2=O)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1 ZINC000003313217 569445565 /nfs/dbraw/zinc/44/55/65/569445565.db2.gz LLCPPRPTLOYUCO-UHFFFAOYSA-N -1 3 449.872 1.497 50 0 IDAAHM CC(=O)Nc1ccc(NC(=O)COC(=O)[C@H](C)[N-]S(=O)(=O)c2ccccc2F)cc1 ZINC000003431460 569450866 /nfs/dbraw/zinc/45/08/66/569450866.db2.gz OBOFHVBPBPBPLA-LBPRGKRZSA-N -1 3 437.449 1.633 50 0 IDAAHM COc1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)Nc2ccc3c(c2)C(=O)[N-]C3=O)cc1 ZINC000009068059 569500030 /nfs/dbraw/zinc/50/00/30/569500030.db2.gz RUVIYIUJIADGGH-QGZVFWFLSA-N -1 3 429.454 1.371 50 0 IDAAHM CSCC[C@@H]([N-]S(=O)(=O)c1ccccc1F)C(=O)NCc1c(C)cc(C)[nH]c1=O ZINC000009154533 569508262 /nfs/dbraw/zinc/50/82/62/569508262.db2.gz IOYPGBXSJAWJLL-MRXNPFEDSA-N -1 3 441.550 1.847 50 0 IDAAHM Nc1c(C(=O)c2ccc3c(c2)NC(=O)CO3)sc2c1c(=O)[n-]c(=O)n2Cc1ccccc1 ZINC000009349221 569524658 /nfs/dbraw/zinc/52/46/58/569524658.db2.gz WYDDBINNTVDWOO-UHFFFAOYSA-N -1 3 448.460 1.944 50 0 IDAAHM COc1ccc(S(=O)(=O)[N-]c2ccc(NC(C)=O)cc2)cc1C(=O)N1CCOCC1 ZINC000009526116 569544507 /nfs/dbraw/zinc/54/45/07/569544507.db2.gz VIZJWEVDCHORAT-UHFFFAOYSA-N -1 3 433.486 1.927 50 0 IDAAHM CN(C)S(=O)(=O)c1ccc(C(=O)[N-]n2cnc3c(cnn3-c3ccccc3)c2=O)cc1 ZINC000010251319 569579848 /nfs/dbraw/zinc/57/98/48/569579848.db2.gz LAIABKLHPHEHNZ-UHFFFAOYSA-N -1 3 438.469 1.216 50 0 IDAAHM COC(=O)c1sccc1S(=O)(=O)[N-]CCn1nc(C2CC2)n(-c2ccccc2)c1=O ZINC000077198183 569586292 /nfs/dbraw/zinc/58/62/92/569586292.db2.gz NUZVACLKZZHRGI-UHFFFAOYSA-N -1 3 448.526 1.738 50 0 IDAAHM CCOC(=O)[C@@H]1CCCN(C(=O)CSc2nc(-c3ccccc3)nc3cc(=O)[n-]n32)C1 ZINC000021537380 521104143 /nfs/dbraw/zinc/10/41/43/521104143.db2.gz JEAJKASTWFOJNJ-OAHLLOKOSA-N -1 3 441.513 1.978 50 0 IDAAHM CCOC(=O)c1cnc(SCC(=O)[N-]n2c(C)nc3sc(C)cc3c2=O)nc1N ZINC000020557746 521572527 /nfs/dbraw/zinc/57/25/27/521572527.db2.gz CHEUVSDHJJHBRC-UHFFFAOYSA-N -1 3 434.503 1.486 50 0 IDAAHM COC(=O)c1cc(C(=O)OC)cc(S(=O)(=O)[N-]N=c2ccc(C(F)(F)F)c[nH]2)c1 ZINC000012557854 521817162 /nfs/dbraw/zinc/81/71/62/521817162.db2.gz PSMJCVMINZHAKZ-UHFFFAOYSA-N -1 3 433.364 1.979 50 0 IDAAHM CCc1ccccc1NC(=O)CN1CCN(C(=O)Cn2[n-]c(=O)c3ccccc3c2=O)CC1 ZINC000012904472 521869384 /nfs/dbraw/zinc/86/93/84/521869384.db2.gz PSJOOPWCUFEMEC-UHFFFAOYSA-N -1 3 449.511 1.447 50 0 IDAAHM COCCn1c(N)c(N(Cc2ccccc2)C(=O)COc2ccccc2C)c(=O)[n-]c1=O ZINC000012788928 522069931 /nfs/dbraw/zinc/06/99/31/522069931.db2.gz XVNBPXDIFGRKPL-UHFFFAOYSA-N -1 3 438.484 1.686 50 0 IDAAHM COc1cc([C@H](c2sc3ncnn3c2[O-])N2CCC(C(N)=O)CC2)cc(OC)c1OC ZINC000022609971 522951308 /nfs/dbraw/zinc/95/13/08/522951308.db2.gz IVFCISINEOTHNH-OAHLLOKOSA-N -1 3 447.517 1.809 50 0 IDAAHM CC[C@@]1(C)NC(=O)N([N-]C(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCC3)c2)C1=O ZINC000012613675 523733666 /nfs/dbraw/zinc/73/36/66/523733666.db2.gz PGIXXDNMKDFCFK-QGZVFWFLSA-N -1 3 428.898 1.490 50 0 IDAAHM CN1CCN(c2cc(OCC[N-]S(=O)(=O)c3cccc(Cl)c3Cl)ncn2)CC1 ZINC000035598402 523924309 /nfs/dbraw/zinc/92/43/09/523924309.db2.gz BDMGRBYYJRCCOY-UHFFFAOYSA-N -1 3 446.360 1.893 50 0 IDAAHM Cc1ccc([N-]S(=O)(=O)c2ccc(C)c(C(=O)NC3CCN(CC(N)=O)CC3)c2)cc1 ZINC000012557288 525298100 /nfs/dbraw/zinc/29/81/00/525298100.db2.gz OXYFKXCFBUNGIJ-UHFFFAOYSA-N -1 3 444.557 1.784 50 0 IDAAHM C[C@@H](Sc1nc(C2CC2)nc2c1c(=O)[n-]c(=O)n2C1CC1)C(=O)NC(=O)NC(C)(C)C ZINC000022419212 526000453 /nfs/dbraw/zinc/00/04/53/526000453.db2.gz MPADCVBTCPFZKY-SECBINFHSA-N -1 3 446.533 1.797 50 0 IDAAHM O=C(NCC[N-]S(=O)(=O)c1cccs1)[C@H]1CC(=O)N(c2ccc(Cl)cc2)C1 ZINC000020723006 526338254 /nfs/dbraw/zinc/33/82/54/526338254.db2.gz OEVIDZKXVYYIHQ-LBPRGKRZSA-N -1 3 427.935 1.849 50 0 IDAAHM O=C(C[C@@H]([N-]S(=O)(=O)c1ccc(Cl)cc1)c1ccco1)NCCN1CCOCC1 ZINC000020765935 527096769 /nfs/dbraw/zinc/09/67/69/527096769.db2.gz FDOFONARKNSTDH-QGZVFWFLSA-N -1 3 441.937 1.791 50 0 IDAAHM O=C([N-]n1cnc2ccccc2c1=O)c1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1 ZINC000015599200 527542747 /nfs/dbraw/zinc/54/27/47/527542747.db2.gz RCFZQSWZAXPXBG-HNNXBMFYSA-N -1 3 428.470 1.238 50 0 IDAAHM O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1c[n-]c2ccc(F)cc2c1=O ZINC000032606405 556406632 /nfs/dbraw/zinc/40/66/32/556406632.db2.gz OGHUPSPQQBUJQB-UHFFFAOYSA-N -1 3 431.445 1.940 50 0 IDAAHM O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1cnc2ccc(F)cc2c1[O-] ZINC000032606405 556406633 /nfs/dbraw/zinc/40/66/33/556406633.db2.gz OGHUPSPQQBUJQB-UHFFFAOYSA-N -1 3 431.445 1.940 50 0 IDAAHM COc1ccc([N-]S(=O)(=O)c2ccc(N3C(=O)CCS3(=O)=O)cc2)cc1OC ZINC000011858316 556663964 /nfs/dbraw/zinc/66/39/64/556663964.db2.gz AMHKTTJXZYMOKT-UHFFFAOYSA-N -1 3 426.472 1.571 50 0 IDAAHM CCOc1ccc(S(=O)(=O)[N-]c2cc(C(=O)N(C)C)ccc2N2CCNCC2)cc1 ZINC000033033544 556714584 /nfs/dbraw/zinc/71/45/84/556714584.db2.gz FULCKJCCPZIRFS-UHFFFAOYSA-N -1 3 432.546 1.998 50 0 IDAAHM COCCNC(=O)c1ccc(N2CCNCC2)c([N-]S(=O)(=O)c2ccccc2C)c1 ZINC000033034104 556715783 /nfs/dbraw/zinc/71/57/83/556715783.db2.gz MZYBMXZMBPROCL-UHFFFAOYSA-N -1 3 432.546 1.582 50 0 IDAAHM COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc4c(c3)C(=O)[N-]C4=O)CC2)cc1 ZINC000011132311 556716972 /nfs/dbraw/zinc/71/69/72/556716972.db2.gz ABJBVGOCEVMJFX-UHFFFAOYSA-N -1 3 443.481 1.618 50 0 IDAAHM O=C(CC[C@@H]1NC(=O)[N-]C1=O)N[C@H](CN1CCCC1=O)c1cccc(C(F)(F)F)c1 ZINC000058298019 556778403 /nfs/dbraw/zinc/77/84/03/556778403.db2.gz PFTVSYYEWFERJI-UONOGXRCSA-N -1 3 426.395 1.473 50 0 IDAAHM CCOC(=O)[C@@H]1CCCN(c2nc3c(c(=O)[n-]2)C(C(=O)Nc2ccccc2)CC(=O)N3)C1 ZINC000019821437 556924401 /nfs/dbraw/zinc/92/44/01/556924401.db2.gz UDRIHXBXCAHQGU-UKRRQHHQSA-N -1 3 439.472 1.614 50 0 IDAAHM COc1ccccc1NC(=O)CS(=O)(=O)C=C([O-])c1ccc2c(c1)N(C)C(=O)[C@H](C)O2 ZINC000019951425 556954451 /nfs/dbraw/zinc/95/44/51/556954451.db2.gz CXFQEXNGHTYBFB-ZDUSSCGKSA-N -1 3 446.481 1.675 50 0 IDAAHM C[C@@H]1CN(S(=O)(=O)c2ccc(C(=O)Nc3ccc4c(c3)C(=O)[N-]C4=O)cc2)C[C@H](C)O1 ZINC000017247216 557041774 /nfs/dbraw/zinc/04/17/74/557041774.db2.gz GTXJDDQTAFJMIO-BETUJISGSA-N -1 3 443.481 1.620 50 0 IDAAHM C[C@H]([N-]S(=O)(=O)c1cc(S(C)(=O)=O)ccc1Br)C(=O)NC(C)(C)C ZINC000048312582 557066942 /nfs/dbraw/zinc/06/69/42/557066942.db2.gz MGKXEZYRWXQTQG-VIFPVBQESA-N -1 3 441.369 1.434 50 0 IDAAHM O=C(Cc1sc(N2CCCCC2)nc1[O-])Nc1cccc(C(=O)Nc2nc[nH]n2)c1 ZINC000023142132 557067523 /nfs/dbraw/zinc/06/75/23/557067523.db2.gz OVAHHWSMYVZDCE-AWEZNQCLSA-N -1 3 427.490 1.870 50 0 IDAAHM CS(=O)(=O)c1ccc(Cl)c(S(=O)(=O)[N-]Cc2ccc(Cn3cncn3)cc2)c1 ZINC000023148751 557068865 /nfs/dbraw/zinc/06/88/65/557068865.db2.gz QYQICRSQIPJTGO-UHFFFAOYSA-N -1 3 440.934 1.862 50 0 IDAAHM O=C(Nc1ccc(S(=O)(=O)[N-]CC(F)(F)F)cc1)c1cccc(-n2cnnn2)c1 ZINC000024335874 557144464 /nfs/dbraw/zinc/14/44/64/557144464.db2.gz NDBSPEROCMGYFL-UHFFFAOYSA-N -1 3 426.380 1.755 50 0 IDAAHM CCOC(=O)c1[nH]c(C)c(C(=O)COC(=O)Cn2[n-]c(=O)c3ccccc3c2=O)c1C ZINC000011530119 557159880 /nfs/dbraw/zinc/15/98/80/557159880.db2.gz XFJQEVFUWIXIKL-UHFFFAOYSA-N -1 3 427.413 1.238 50 0 IDAAHM O=C(c1ccc(-c2nnn[n-]2)cc1)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1 ZINC000025591400 557217928 /nfs/dbraw/zinc/21/79/28/557217928.db2.gz DPSHKFMYZQQCKT-UHFFFAOYSA-N -1 3 438.513 1.502 50 0 IDAAHM O=C(c1ccc(-c2nn[n-]n2)cc1)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1 ZINC000025591400 557217933 /nfs/dbraw/zinc/21/79/33/557217933.db2.gz DPSHKFMYZQQCKT-UHFFFAOYSA-N -1 3 438.513 1.502 50 0 IDAAHM CSCC[C@@H]([N-]S(=O)(=O)c1ccccc1F)C(=O)NCC(C)(C)N1CCOCC1 ZINC000025748762 557224214 /nfs/dbraw/zinc/22/42/14/557224214.db2.gz QKSYEPLBPOQFND-MRXNPFEDSA-N -1 3 447.598 1.453 50 0 IDAAHM CN1C(=O)[N-]C(=O)[C@]2(Cc3ccccc3N3CCN(Cc4ccc5c(c4)OCO5)C[C@@H]32)C1=O ZINC000018039516 557232505 /nfs/dbraw/zinc/23/25/05/557232505.db2.gz OUTMWUYZKMKNAI-HYBUGGRVSA-N -1 3 448.479 1.357 50 0 IDAAHM CC(=O)Nc1ccc2c(c1)CC1(C(=O)[N-]C(=O)NC1=O)[C@H]1CN(Cc3ccccc3)CCN21 ZINC000018113426 557237904 /nfs/dbraw/zinc/23/79/04/557237904.db2.gz KQQVTBQWVMRKSI-HXUWFJFHSA-N -1 3 447.495 1.244 50 0 IDAAHM O=c1c(CN2CCOCC2)coc([O-])c1CN1CCN(CCOc2ccccc2)CC1 ZINC000101374499 557280905 /nfs/dbraw/zinc/28/09/05/557280905.db2.gz KNVIWDXPLDGSGD-UHFFFAOYSA-N -1 3 429.517 1.374 50 0 IDAAHM O=c1occ(CN2CCOCC2)c([O-])c1CN1CCN(CCOc2ccccc2)CC1 ZINC000101374499 557280912 /nfs/dbraw/zinc/28/09/12/557280912.db2.gz KNVIWDXPLDGSGD-UHFFFAOYSA-N -1 3 429.517 1.374 50 0 IDAAHM NS(=O)(=O)c1ccc(CC[N-]S(=O)(=O)c2ccc(Br)s2)cc1 ZINC000016092685 557469296 /nfs/dbraw/zinc/46/92/96/557469296.db2.gz SINJWVPFZRUWQX-UHFFFAOYSA-N -1 3 425.351 1.679 50 0 IDAAHM Cn1c(=O)[nH]c(=O)c2cc(S(=O)(=O)[N-]c3cc(Cl)ccc3Br)cnc21 ZINC000225607401 557750857 /nfs/dbraw/zinc/75/08/57/557750857.db2.gz CHTYXJZIEVYOLO-UHFFFAOYSA-N -1 3 445.682 1.839 50 0 IDAAHM COC(=O)C[C@H]1c2cc(OC)c(OC)cc2CCN1S(=O)(=O)c1ccc2nn[n-]c2c1 ZINC000225832692 557782847 /nfs/dbraw/zinc/78/28/47/557782847.db2.gz CLLNNVSZEAWMEV-KRWDZBQOSA-N -1 3 446.485 1.826 50 0 IDAAHM COC(=O)C[C@H]1c2cc(OC)c(OC)cc2CCN1S(=O)(=O)c1ccc2[n-]nnc2c1 ZINC000225832692 557782848 /nfs/dbraw/zinc/78/28/48/557782848.db2.gz CLLNNVSZEAWMEV-KRWDZBQOSA-N -1 3 446.485 1.826 50 0 IDAAHM COC(=O)C[C@H]1c2cc(OC)c(OC)cc2CCN1S(=O)(=O)c1ccc2n[n-]nc2c1 ZINC000225832692 557782851 /nfs/dbraw/zinc/78/28/51/557782851.db2.gz CLLNNVSZEAWMEV-KRWDZBQOSA-N -1 3 446.485 1.826 50 0 IDAAHM O=C(C[C@H]1NC(=O)[N-]C1=O)N(Cc1ccco1)C1(C(=O)NC2CCCC2)CCCCC1 ZINC000004035264 562941045 /nfs/dbraw/zinc/94/10/45/562941045.db2.gz XWSWDEORCUWFLL-QGZVFWFLSA-N -1 3 430.505 1.968 50 0 IDAAHM COCCNC(=O)c1cnc2ccc(S(=O)(=O)N3CCc4ccccc43)cc2c1[O-] ZINC000006296492 562946593 /nfs/dbraw/zinc/94/65/93/562946593.db2.gz QDXFZLLDEBIIIR-UHFFFAOYSA-N -1 3 427.482 1.656 50 0 IDAAHM C[C@H]([N-]S(=O)(=O)c1cccc2nsnc21)C(=O)N1CCN(c2ccccn2)CC1 ZINC000019077481 568638480 /nfs/dbraw/zinc/63/84/80/568638480.db2.gz NJXRMKHOTPZFEZ-ZDUSSCGKSA-N -1 3 432.531 1.102 50 0 IDAAHM Cc1ccc(-n2c3c(c(=O)[n-]c2=O)[C@](NC(=O)c2cccnc2)(C(F)(F)F)C(=O)N3)cc1 ZINC000003623587 568751785 /nfs/dbraw/zinc/75/17/85/568751785.db2.gz YBTUXVJMISFPKI-LJQANCHMSA-N -1 3 445.357 1.369 50 0 IDAAHM O=C(N[C@@]1(C(F)(F)F)C(=O)Nc2c1c(=O)[n-]c(=O)n2-c1ccc(F)cc1)c1ccncc1 ZINC000003641218 568752363 /nfs/dbraw/zinc/75/23/63/568752363.db2.gz PXSMLEKVUSVFPK-GOSISDBHSA-N -1 3 449.320 1.200 50 0 IDAAHM CS(=O)(=O)[N-]c1cccc(C(=O)OCC(=O)N2CCN(c3ccc(F)cc3)CC2)c1 ZINC000015279154 568754854 /nfs/dbraw/zinc/75/48/54/568754854.db2.gz HEDMPGFUXNFRPJ-UHFFFAOYSA-N -1 3 435.477 1.703 50 0 IDAAHM COc1ccc([C@@H](CC(=O)NCCN(C)C)c2c([O-])cc(C)oc2=O)c(OC)c1OC ZINC000263585820 568759247 /nfs/dbraw/zinc/75/92/47/568759247.db2.gz MXXRISZHJNIMIH-OAHLLOKOSA-N -1 3 434.489 1.879 50 0 biogenic IDAAHM COc1ccc([C@H](CC(=O)NCCN(C)C)c2c([O-])cc(C)oc2=O)c(OC)c1OC ZINC000263585819 568759318 /nfs/dbraw/zinc/75/93/18/568759318.db2.gz MXXRISZHJNIMIH-HNNXBMFYSA-N -1 3 434.489 1.879 50 0 biogenic IDAAHM COc1ccc2nc(C)c(C(=O)NCC(=O)Nc3cccc4c(=O)[nH][n-]c(=O)c34)cc2c1 ZINC000084028566 568790161 /nfs/dbraw/zinc/79/01/61/568790161.db2.gz BBQWMZAZLKHSQW-UHFFFAOYSA-N -1 3 433.424 1.862 50 0 IDAAHM COc1ccc2nc(C)c(C(=O)NCC(=O)Nc3cccc4c(=O)[n-][nH]c(=O)c34)cc2c1 ZINC000084028566 568790163 /nfs/dbraw/zinc/79/01/63/568790163.db2.gz BBQWMZAZLKHSQW-UHFFFAOYSA-N -1 3 433.424 1.862 50 0 IDAAHM O=S(=O)([N-]CCNc1nnnn1-c1ccccc1)c1ccc(Br)s1 ZINC000084572657 568798849 /nfs/dbraw/zinc/79/88/49/568798849.db2.gz HKPMSNCDZJQOIN-UHFFFAOYSA-N -1 3 429.325 1.877 50 0 IDAAHM O=S(=O)([N-]Cc1nc(N2CCCC2)nc(N2CCOCC2)n1)c1ccc(Cl)s1 ZINC000575607400 568878245 /nfs/dbraw/zinc/87/82/45/568878245.db2.gz SVFZEUCEXLNWNL-UHFFFAOYSA-N -1 3 444.970 1.502 50 0 IDAAHM C[C@@H]1C[C@H](C)CN(C(=O)c2cnc3ccc(S(=O)(=O)N4CCOCC4)cc3c2[O-])C1 ZINC000006296583 568882367 /nfs/dbraw/zinc/88/23/67/568882367.db2.gz AQNRNGKFUIFONJ-GASCZTMLSA-N -1 3 433.530 1.667 50 0 IDAAHM COC(=O)c1cn(-c2ccc([C@]([O-])(C(=O)OC)C(F)(F)F)cc2)cc2c(=O)[nH]nc1-2 ZINC000253415058 568903394 /nfs/dbraw/zinc/90/33/94/568903394.db2.gz ZMAYEFMOHJGEMP-KRWDZBQOSA-N -1 3 425.319 1.375 50 0 IDAAHM CS(=O)(=O)N1CCC[C@@H]1CNC(=O)c1cc(S(=O)(=O)[N-]c2ccccc2F)c[nH]1 ZINC000089486499 568926724 /nfs/dbraw/zinc/92/67/24/568926724.db2.gz RTWFVKRXDUAMRB-GFCCVEGCSA-N -1 3 444.510 1.108 50 0 IDAAHM CS(=O)(=O)[N-]c1cccc2c1ccn2CC(=O)N1C[C@H]2C[C@@H](C1)[C@H]1CCCC(=O)N1C2 ZINC000524730043 569125948 /nfs/dbraw/zinc/12/59/48/569125948.db2.gz SHRIEBVKGSKUHS-JTDSTZFVSA-N -1 3 444.557 1.872 50 0 biogenic IDAAHM COc1cc([C@@H](CC(=O)N[C@@H]2CCS(=O)(=O)C2)c2oc(C)cc(=O)c2[O-])ccc1O ZINC000524731440 569126497 /nfs/dbraw/zinc/12/64/97/569126497.db2.gz XYBBCSLUKDMCAQ-ZIAGYGMSSA-N -1 3 437.470 1.193 50 0 biogenic IDAAHM CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)N=c3cc[n-]n3[C@H](C)C3CC3)c2)CC1 ZINC000588078951 569140437 /nfs/dbraw/zinc/14/04/37/569140437.db2.gz AKTSTBCYFFXNFM-OAHLLOKOSA-N -1 3 445.545 1.381 50 0 IDAAHM COC(=O)C1=C(C)N=c2sc(=Cc3cc(Br)c([O-])c(OC)c3)c(=O)n2C1 ZINC000252675705 569210251 /nfs/dbraw/zinc/21/02/51/569210251.db2.gz UUJZKFFQBZJFFF-UHFFFAOYSA-N -1 3 439.287 1.296 50 0 IDAAHM CCOCCS(=O)(=O)[N-]CC(=O)OCC(=O)Nc1ccc(OC(F)(F)F)cc1 ZINC000079100874 569325518 /nfs/dbraw/zinc/32/55/18/569325518.db2.gz LKNLNMUAFFWGME-UHFFFAOYSA-N -1 3 428.385 1.023 50 0 IDAAHM CC(=O)[N-]C1=NN(C(C)=O)[C@H](c2cc(Br)ccc2OS(C)(=O)=O)S1 ZINC000020896182 569375085 /nfs/dbraw/zinc/37/50/85/569375085.db2.gz ASUKAPYTDTZMGE-LBPRGKRZSA-N -1 3 436.309 1.789 50 0 IDAAHM CC(C)n1c2ccc(-c3noc(C[N-]S(=O)(=O)c4ccccc4)n3)cc2[nH]c(=O)c1=O ZINC000096320636 569394018 /nfs/dbraw/zinc/39/40/18/569394018.db2.gz FGHRSVTXHOJFEU-UHFFFAOYSA-N -1 3 441.469 1.799 50 0 IDAAHM Cc1[nH]c(=O)[n-]c(=O)c1S(=O)(=O)N1CCC[C@@H](C(=O)Nc2ccc(C(C)C)cc2)C1 ZINC000002469224 569403928 /nfs/dbraw/zinc/40/39/28/569403928.db2.gz CZESLENUPQZSKM-OAHLLOKOSA-N -1 3 434.518 1.534 50 0 IDAAHM COC(=O)Nc1ccc(S(=O)(=O)N[C@H](Cn2c([O-])coc2=O)c2ccccc2)cc1 ZINC000225638673 569406342 /nfs/dbraw/zinc/40/63/42/569406342.db2.gz PKDOICCXKZJWEL-MRXNPFEDSA-N -1 3 433.442 1.863 50 0 IDAAHM CC(C)(C)c1ccc(S(=O)(=O)NCCC(=O)N2CC[C@@H](n3c([O-])coc3=O)C2)cc1 ZINC000225700808 569407308 /nfs/dbraw/zinc/40/73/08/569407308.db2.gz DTGXDCHGJQNRGC-OAHLLOKOSA-N -1 3 437.518 1.232 50 0 IDAAHM O=C(CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)NC(=S)Nc1ccccc1[O-] ZINC000003264610 569443381 /nfs/dbraw/zinc/44/33/81/569443381.db2.gz CGTVNIRPYABOPK-UHFFFAOYSA-N -1 3 449.554 1.859 50 0 IDAAHM CCCCCC(=O)[N-]OCC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl ZINC000058026562 569445486 /nfs/dbraw/zinc/44/54/86/569445486.db2.gz KLGDNMCUMQXHPU-UHFFFAOYSA-N -1 3 447.941 1.928 50 0 IDAAHM CC(=O)N1CCc2cc(Br)c(S(=O)(=O)[N-]CC(=O)N3CCCC3)cc21 ZINC000040156726 569494191 /nfs/dbraw/zinc/49/41/91/569494191.db2.gz SXEDCKMHIXJAKI-UHFFFAOYSA-N -1 3 430.324 1.259 50 0 IDAAHM CC1(C)CC(=O)c2c([O-])cc(OCC(=O)NCc3ccc(S(N)(=O)=O)cc3)cc2O1 ZINC000009134249 569507030 /nfs/dbraw/zinc/50/70/30/569507030.db2.gz NXODTQRMTWERNW-UHFFFAOYSA-N -1 3 434.470 1.479 50 0 IDAAHM Cc1nc(Cc2nnc(SCC(=O)[N-]N3C(=O)NC4(CCCCC4)C3=O)o2)cs1 ZINC000009166381 569508833 /nfs/dbraw/zinc/50/88/33/569508833.db2.gz QSJMGOSVXFVYJS-UHFFFAOYSA-N -1 3 436.519 1.803 50 0 IDAAHM Cn1nnnc1SCC(=O)Nc1ccc(C(=O)Nc2cccc(-c3nnn[n-]3)c2)cc1 ZINC000009453786 569536671 /nfs/dbraw/zinc/53/66/71/569536671.db2.gz IUFFCXFGINNBIR-UHFFFAOYSA-N -1 3 436.461 1.373 50 0 IDAAHM Cn1nnnc1SCC(=O)Nc1ccc(C(=O)Nc2cccc(-c3nn[n-]n3)c2)cc1 ZINC000009453786 569536672 /nfs/dbraw/zinc/53/66/72/569536672.db2.gz IUFFCXFGINNBIR-UHFFFAOYSA-N -1 3 436.461 1.373 50 0 IDAAHM COC(=O)c1c[nH]nc1NC(=O)CSc1nc2[n-]ncc2c(=O)n1-c1ccccc1C ZINC000009490040 569540143 /nfs/dbraw/zinc/54/01/43/569540143.db2.gz MUROGYISNZBHIG-UHFFFAOYSA-N -1 3 439.457 1.658 50 0 IDAAHM COC(=O)c1c[nH]nc1NC(=O)CSc1nc2n[n-]cc2c(=O)n1-c1ccccc1C ZINC000009490040 569540144 /nfs/dbraw/zinc/54/01/44/569540144.db2.gz MUROGYISNZBHIG-UHFFFAOYSA-N -1 3 439.457 1.658 50 0 IDAAHM CCS(=O)(=O)c1ncc(Cl)c(C(=O)[N-]c2cc(C(=O)OC)cc(C(=O)OC)c2)n1 ZINC000009530460 569545037 /nfs/dbraw/zinc/54/50/37/569545037.db2.gz IPZWPRZOQGQISI-UHFFFAOYSA-N -1 3 441.849 1.749 50 0 IDAAHM COc1ccc([N-]S(=O)(=O)c2ccc3c(c2)OC[C@@H](C(=O)N2CCOCC2)O3)cc1 ZINC000009683762 569560411 /nfs/dbraw/zinc/56/04/11/569560411.db2.gz JSNTYWCEZZKZLN-IBGZPJMESA-N -1 3 434.470 1.495 50 0 IDAAHM COc1cc(C(=O)OCC(=O)[N-]N2C(=O)NC3(CCCCC3)C2=O)cc(Cl)c1OC ZINC000009817663 569569257 /nfs/dbraw/zinc/56/92/57/569569257.db2.gz FXOLOZOVEIJHBU-UHFFFAOYSA-N -1 3 439.852 1.800 50 0 IDAAHM C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)[N-]C4=NCCS4)cn1c32 ZINC000008900694 132297357 /nfs/dbraw/zinc/29/73/57/132297357.db2.gz MWLRZKXESMZMGU-LBPRGKRZSA-N -1 3 445.520 1.678 50 0 IDAAHM CCOC(=O)C1CCN(c2nc3c(c(=O)[n-]2)C(C(=O)Nc2ccccc2)CC(=O)N3)CC1 ZINC000012390543 520587382 /nfs/dbraw/zinc/58/73/82/520587382.db2.gz KGWMVSVPARELAZ-OAHLLOKOSA-N -1 3 439.472 1.614 50 0 IDAAHM CC1CCN(C(=O)CCNC(=O)NCc2nc3c(cnn3-c3ccccc3)c(=O)[n-]2)CC1 ZINC000012391883 520974759 /nfs/dbraw/zinc/97/47/59/520974759.db2.gz JDWDNKLYWJDISI-UHFFFAOYSA-N -1 3 437.504 1.557 50 0 IDAAHM CCOC(=O)c1cc(-c2ccc(S(=O)(=O)[N-]CCCN3CCOCC3)s2)on1 ZINC000020994819 521425423 /nfs/dbraw/zinc/42/54/23/521425423.db2.gz RBOZPSLUTCBLSS-UHFFFAOYSA-N -1 3 429.520 1.580 50 0 IDAAHM COC(CNC(=O)c1cnc2ccc(S(=O)(=O)N3CCC(C)CC3)cc2c1[O-])OC ZINC000020753984 522535285 /nfs/dbraw/zinc/53/52/85/522535285.db2.gz ZAFNABALMWPULH-UHFFFAOYSA-N -1 3 437.518 1.297 50 0 IDAAHM C[C@H](O)[C@@H]([N-]S(=O)(=O)c1ccc(Cl)c(Cl)c1)C(=O)OCC(=O)c1ccc[nH]1 ZINC000012622608 525831022 /nfs/dbraw/zinc/83/10/22/525831022.db2.gz DPIHNOBLJUNDCM-BJOHPYRUSA-N -1 3 435.285 1.775 50 0 IDAAHM O=C(c1ccccc1Cl)N1CCCN(c2nc(CN3CCOCC3)cc(=O)[n-]2)CC1 ZINC000035926247 526803043 /nfs/dbraw/zinc/80/30/43/526803043.db2.gz QQMBPOCGFSEJLZ-UHFFFAOYSA-N -1 3 431.924 1.608 50 0 IDAAHM O=S(=O)([N-]Cc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccc(Cl)s1 ZINC000022277768 527232394 /nfs/dbraw/zinc/23/23/94/527232394.db2.gz XMPNIBYCBNIEBU-UHFFFAOYSA-N -1 3 436.964 1.901 50 0 IDAAHM COC(=O)c1cc([N-]S(=O)(=O)c2ccc(N3CCOCC3)c(N)c2)cc(C(=O)OC)c1 ZINC000008659802 536569043 /nfs/dbraw/zinc/56/90/43/536569043.db2.gz MULFGDMOALMTRS-UHFFFAOYSA-N -1 3 449.485 1.479 50 0 IDAAHM Cc1ccc(/C=C/S(=O)(=O)[N-]CC(=O)OCC(=O)NC(=O)Cc2ccccc2)cc1 ZINC000009463646 555575357 /nfs/dbraw/zinc/57/53/57/555575357.db2.gz XZUOYQFDTPJFSN-VAWYXSNFSA-N -1 3 430.482 1.314 50 0 IDAAHM CC(C)[C@H]([N-]S(=O)(=O)c1ccccc1F)C(=O)N1CCN(c2nccs2)CC1 ZINC000010269602 555692727 /nfs/dbraw/zinc/69/27/27/555692727.db2.gz ZHJCYGAWIWSPBY-INIZCTEOSA-N -1 3 426.539 1.934 50 0 IDAAHM C[C@]1(CSc2ccccc2C(=O)N2CCN(C(=O)c3ccco3)CC2)NC(=O)[N-]C1=O ZINC000008744947 556208823 /nfs/dbraw/zinc/20/88/23/556208823.db2.gz GCTAULHHMWROSW-OAQYLSRUSA-N -1 3 442.497 1.568 50 0 IDAAHM COc1ccc(C(=O)[N-]N2C(=O)NC3(CCCCC3)C2=O)cc1S(=O)(=O)NC1CC1 ZINC000014244805 556404410 /nfs/dbraw/zinc/40/44/10/556404410.db2.gz HHFMYVKRJBMYDK-UHFFFAOYSA-N -1 3 436.490 1.035 50 0 IDAAHM C[N-]S(=O)(=O)c1cc(C(=O)N(C)Cc2nc3ccsc3c(=O)[nH]2)ccc1Cl ZINC000013003661 556434213 /nfs/dbraw/zinc/43/42/13/556434213.db2.gz UFOONCVCCVPZKZ-UHFFFAOYSA-N -1 3 426.907 1.818 50 0 IDAAHM CCN(C(=O)CSc1nc2c(cnn2-c2ccccc2)c(=O)[n-]1)[C@H]1CCS(=O)(=O)C1 ZINC000013135834 556483679 /nfs/dbraw/zinc/48/36/79/556483679.db2.gz PMWROWRTLCADAE-AWEZNQCLSA-N -1 3 447.542 1.237 50 0 IDAAHM CCN(CC)S(=O)(=O)c1ccc(C)c(NC(=O)c2cnc3c(c2)c(=O)[n-]c(=O)n3C)c1 ZINC000032894303 556521939 /nfs/dbraw/zinc/52/19/39/556521939.db2.gz QRGJBCRAIGKUED-UHFFFAOYSA-N -1 3 445.501 1.213 50 0 IDAAHM CS(=O)(=O)N1CCCN(c2ccc(S(=O)(=O)[N-]c3cc(F)ccc3F)cn2)CC1 ZINC000072301806 556525771 /nfs/dbraw/zinc/52/57/71/556525771.db2.gz QWBILZGLOMDLKE-UHFFFAOYSA-N -1 3 446.501 1.632 50 0 IDAAHM O=C([N-]n1cnc2ccccc2c1=O)c1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1 ZINC000015599201 556536685 /nfs/dbraw/zinc/53/66/85/556536685.db2.gz RCFZQSWZAXPXBG-OAHLLOKOSA-N -1 3 428.470 1.238 50 0 IDAAHM COC(=O)c1sc([N-]C(=O)C(=O)NCCCOCc2ccco2)c(C(=O)OC)c1C ZINC000072309180 556569715 /nfs/dbraw/zinc/56/97/15/556569715.db2.gz JHTKSKUFKNUDGF-UHFFFAOYSA-N -1 3 438.458 1.884 50 0 IDAAHM CN(CC(=O)NCc1ccco1)C(=O)c1ccccc1SC[C@]1(C)NC(=O)[N-]C1=O ZINC000032988631 556608970 /nfs/dbraw/zinc/60/89/70/556608970.db2.gz VQZNQIDHZUAYSY-FQEVSTJZSA-N -1 3 430.486 1.358 50 0 IDAAHM Cc1cc(-c2nnc([N-]C(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)o2)n(C)n1 ZINC000013614533 556702909 /nfs/dbraw/zinc/70/29/09/556702909.db2.gz PVLOIOYKOITGSC-UHFFFAOYSA-N -1 3 432.462 1.052 50 0 IDAAHM Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc4c(c3)C(=O)[N-]C4=O)CC2)cc1 ZINC000011127841 556710818 /nfs/dbraw/zinc/71/08/18/556710818.db2.gz LLUMDPURLDPDNZ-UHFFFAOYSA-N -1 3 427.482 1.918 50 0 IDAAHM COC(=O)c1ccccc1NC(=O)C[C@H](CN1CCCN(c2ncccn2)CC1)C(=O)[O-] ZINC000061721597 556730564 /nfs/dbraw/zinc/73/05/64/556730564.db2.gz IZRAXIVZIHNTQZ-MRXNPFEDSA-N -1 3 441.488 1.505 50 0 IDAAHM O=C(CC[C@@H]1NC(=O)[N-]C1=O)N[C@@H](CN1CCCC1=O)c1cccc(C(F)(F)F)c1 ZINC000058298021 556778311 /nfs/dbraw/zinc/77/83/11/556778311.db2.gz PFTVSYYEWFERJI-KBPBESRZSA-N -1 3 426.395 1.473 50 0 IDAAHM COC(=O)[C@@H](c1ccccc1Cl)N1CCN(C(=O)Cc2c(C)nc(C)[n-]c2=O)CC1 ZINC000048277996 557057245 /nfs/dbraw/zinc/05/72/45/557057245.db2.gz AGGLWMJJOWBDMR-LJQANCHMSA-N -1 3 432.908 1.641 50 0 IDAAHM COc1ccc(Cl)cc1NC(=O)CN(C)C(=O)Cn1[n-]c(=O)c2ccccc2c1=O ZINC000017974791 557135756 /nfs/dbraw/zinc/13/57/56/557135756.db2.gz FXCNCGSTLVNXJQ-UHFFFAOYSA-N -1 3 430.848 1.861 50 0 IDAAHM CC(=O)Nc1ccc2c(c1)CC1(C(=O)[N-]C(=O)NC1=O)[C@@H]1CN(Cc3ccccc3)CCN21 ZINC000018140768 557242844 /nfs/dbraw/zinc/24/28/44/557242844.db2.gz KQQVTBQWVMRKSI-FQEVSTJZSA-N -1 3 447.495 1.244 50 0 IDAAHM COc1ccc(S(=O)(=O)N2CCOCC2)cc1[N-]C(=O)c1nc2nc(C)cc(C)n2n1 ZINC000014122174 557306070 /nfs/dbraw/zinc/30/60/70/557306070.db2.gz ARBBLNQLVVSVLL-UHFFFAOYSA-N -1 3 446.489 1.023 50 0 IDAAHM COc1ccc(C(=O)NCCc2nnc(SCC(=O)[N-]C3=NCCS3)n2C)cc1 ZINC000013956050 557397975 /nfs/dbraw/zinc/39/79/75/557397975.db2.gz FSZSCOJMJVSHLI-UHFFFAOYSA-N -1 3 434.547 1.107 50 0 IDAAHM Cc1nc(S(=O)(=O)[N-]CCC(=O)N2CCC[C@@H](Oc3ncccc3F)C2)cn1C ZINC000225628328 557753969 /nfs/dbraw/zinc/75/39/69/557753969.db2.gz TWMTWLNYRUYQSP-CQSZACIVSA-N -1 3 425.486 1.001 50 0 IDAAHM CC(=O)Nc1ccc(S(=O)(=O)[N-][C@@]2(C(F)(F)F)NC(=O)N(CC(C)C)C2=O)cc1 ZINC000012401443 557820953 /nfs/dbraw/zinc/82/09/53/557820953.db2.gz KGFADPZYPXOIGE-HNNXBMFYSA-N -1 3 436.412 1.390 50 0 IDAAHM O=C(C[C@@H]1NC(=O)[N-]C1=O)N(Cc1ccco1)C1(C(=O)NC2CCCC2)CCCCC1 ZINC000004035265 562941043 /nfs/dbraw/zinc/94/10/43/562941043.db2.gz XWSWDEORCUWFLL-KRWDZBQOSA-N -1 3 430.505 1.968 50 0 IDAAHM CCOC(=O)[C@@H](C)Sc1nnc(Cc2cc(=O)[n-]c(=O)[nH]2)n1-c1ccc(Cl)cc1 ZINC000006577451 562947642 /nfs/dbraw/zinc/94/76/42/562947642.db2.gz NVANLPJIGKGRNG-SNVBAGLBSA-N -1 3 435.893 1.932 50 0 IDAAHM CCOC(=O)c1ccccc1NC(=O)COC(=O)CC[N-]S(=O)(=O)c1cccs1 ZINC000009468123 562971654 /nfs/dbraw/zinc/97/16/54/562971654.db2.gz POUVYLBHNXZVNB-UHFFFAOYSA-N -1 3 440.499 1.775 50 0 IDAAHM CC(C)[C@H]([N-]S(=O)(=O)c1cccs1)C(=O)N[C@H](C)c1ccc(S(N)(=O)=O)cc1 ZINC000009466933 562971670 /nfs/dbraw/zinc/97/16/70/562971670.db2.gz OEHOPHNJQFJONC-WBMJQRKESA-N -1 3 445.588 1.576 50 0 IDAAHM CCOC(=O)CCc1c(C)c2ccc(=O)c(CN[C@]3(C)CCS(=O)(=O)C3)c-2oc1[O-] ZINC000334158312 568750912 /nfs/dbraw/zinc/75/09/12/568750912.db2.gz FYMHJINDMAWQOQ-OAQYLSRUSA-N -1 3 437.514 1.921 50 0 IDAAHM COC(=O)c1sccc1S(=O)(=O)[N-]CCN1CCN(C(=O)c2cccs2)CC1 ZINC000044455341 568752819 /nfs/dbraw/zinc/75/28/19/568752819.db2.gz NVVFZJVWJRSCIW-UHFFFAOYSA-N -1 3 443.572 1.333 50 0 IDAAHM O=S(=O)([N-]Cc1nc(N2CCCC2)nc(N2CCOCC2)n1)c1ccc(F)c(F)c1 ZINC000575605764 568878016 /nfs/dbraw/zinc/87/80/16/568878016.db2.gz FDGKGHXUKGLGKP-UHFFFAOYSA-N -1 3 440.476 1.065 50 0 IDAAHM Cn1c(=O)n(CC[N-]S(=O)(=O)c2ccc(Br)s2)nc1C(F)(F)F ZINC000090591510 568888556 /nfs/dbraw/zinc/88/85/56/568888556.db2.gz LNJQFBKSGOTDFU-UHFFFAOYSA-N -1 3 435.247 1.403 50 0 IDAAHM C[C@@]1(c2ccccc2)NC(=O)N([N-]C(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)C1=O ZINC000013100171 568926210 /nfs/dbraw/zinc/92/62/10/568926210.db2.gz PFZPCOYJEPDTEZ-NRFANRHFSA-N -1 3 442.497 1.583 50 0 IDAAHM O=C([N-]n1cnc2ccccc2c1=O)c1cccc(S(=O)(=O)NC[C@H]2CCCO2)c1 ZINC000014044073 569157539 /nfs/dbraw/zinc/15/75/39/569157539.db2.gz VXLLGHQDEBFNSE-OAHLLOKOSA-N -1 3 428.470 1.238 50 0 IDAAHM COc1cc2c(cc1OC)[C@H](c1c(=O)[nH]c(=O)n(-c3ccccc3OC)c1[O-])NCC2 ZINC000017197644 569175784 /nfs/dbraw/zinc/17/57/84/569175784.db2.gz WWAUVWRFABKIIP-LJQANCHMSA-N -1 3 425.441 1.492 50 0 biogenic IDAAHM O=C(Nc1c[nH]c(=O)[n-]c1=O)[C@@H]1CCCN(c2cc(-n3ccc4ccccc43)ncn2)C1 ZINC000096124071 569385354 /nfs/dbraw/zinc/38/53/54/569385354.db2.gz CQIHUIYHIWCEFE-OAHLLOKOSA-N -1 3 431.456 1.652 50 0 IDAAHM O=C(Nc1c[nH]c(=O)[n-]c1=O)[C@H]1CCCN(c2cc(-n3ccc4ccccc43)ncn2)C1 ZINC000096124070 569385414 /nfs/dbraw/zinc/38/54/14/569385414.db2.gz CQIHUIYHIWCEFE-HNNXBMFYSA-N -1 3 431.456 1.652 50 0 IDAAHM Cc1[nH]c(=O)[n-]c(=O)c1S(=O)(=O)N1CCC[C@H](C(=O)Nc2ccc(Cl)cc2)C1 ZINC000002469199 569403911 /nfs/dbraw/zinc/40/39/11/569403911.db2.gz NSMZQNRPHVRYOL-NSHDSACASA-N -1 3 426.882 1.064 50 0 IDAAHM C[C@H](OC(=O)c1ccc(Cl)c(S(=O)(=O)[N-]Cc2ccccc2)c1)C(=O)NC(N)=O ZINC000003481951 569452321 /nfs/dbraw/zinc/45/23/21/569452321.db2.gz QNOMPZKWBDGUFX-NSHDSACASA-N -1 3 439.877 1.559 50 0 IDAAHM O=S(=O)([N-]c1ccccc1F)c1cccc(S(=O)(=O)[C@H]2CCS(=O)(=O)C2)c1 ZINC000031772934 569457290 /nfs/dbraw/zinc/45/72/90/569457290.db2.gz CJHZKEMMDYGYCW-AWEZNQCLSA-N -1 3 433.504 1.587 50 0 IDAAHM CC(C)n1ccc(-c2nnc([N-]C(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)o2)n1 ZINC000038499239 569463145 /nfs/dbraw/zinc/46/31/45/569463145.db2.gz IGDNMQUALQKMHL-UHFFFAOYSA-N -1 3 446.489 1.787 50 0 IDAAHM C[C@@]1(c2cccc(NC(=O)CCN3C(=O)NC4(CCCCC4)C3=O)c2)NC(=O)[N-]C1=O ZINC000040111194 569488812 /nfs/dbraw/zinc/48/88/12/569488812.db2.gz TULLARGKWHFAIF-FQEVSTJZSA-N -1 3 427.461 1.325 50 0 IDAAHM COC(=O)c1c(C)c(C(N)=O)sc1[N-]C(=O)C(=O)NCCc1ccc(OC)c(OC)c1 ZINC000008990983 569495249 /nfs/dbraw/zinc/49/52/49/569495249.db2.gz CWHQECKNTYATOF-UHFFFAOYSA-N -1 3 449.485 1.257 50 0 IDAAHM COc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)Nc2ccc3c(c2)C(=O)[N-]C3=O)cc1 ZINC000009068066 569500010 /nfs/dbraw/zinc/50/00/10/569500010.db2.gz RUVIYIUJIADGGH-KRWDZBQOSA-N -1 3 429.454 1.371 50 0 IDAAHM CCCn1c(N)c(C(=O)CSc2n[n-]c(COc3ccccc3C)n2)c(=O)n(C)c1=O ZINC000009120408 569503902 /nfs/dbraw/zinc/50/39/02/569503902.db2.gz HRTBIBGTJKMWDY-UHFFFAOYSA-N -1 3 444.517 1.520 50 0 IDAAHM CCOC([O-])=NC(=O)Cn1c(=O)c2c(ncn2C2CCCC2)n(Cc2ccccc2)c1=O ZINC000009520478 569544354 /nfs/dbraw/zinc/54/43/54/569544354.db2.gz IAVSCRILOBFVNJ-UHFFFAOYSA-N -1 3 439.472 1.796 50 0 IDAAHM CCOC(=O)[N-]C(=O)Cn1c(=O)c2c(ncn2C2CCCC2)n(Cc2ccccc2)c1=O ZINC000009520478 569544355 /nfs/dbraw/zinc/54/43/55/569544355.db2.gz IAVSCRILOBFVNJ-UHFFFAOYSA-N -1 3 439.472 1.796 50 0 IDAAHM O=c1cc(CSc2ncccn2)nc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)[n-]1 ZINC000009421050 132316355 /nfs/dbraw/zinc/31/63/55/132316355.db2.gz MXIJQUGPZSSKSM-UHFFFAOYSA-N -1 3 438.513 1.903 50 0 IDAAHM CCN(CC)S(=O)(=O)c1ccc(=N[N-]S(=O)(=O)c2cccc3nsnc32)[nH]c1 ZINC000021363637 520804898 /nfs/dbraw/zinc/80/48/98/520804898.db2.gz FVZRURYZKYSKRY-UHFFFAOYSA-N -1 3 442.548 1.422 50 0 IDAAHM COCCn1c(N)c(N(Cc2ccccc2)C(=O)c2ccc(C)c(OC)c2)c(=O)[n-]c1=O ZINC000021588436 522070819 /nfs/dbraw/zinc/07/08/19/522070819.db2.gz DFDIVVABUABICM-UHFFFAOYSA-N -1 3 438.484 1.929 50 0 IDAAHM COc1cc(C(=O)[N-]N2C(=O)NC3(CCC(C)CC3)C2=O)cc(Cl)c1OCC(N)=O ZINC000012824264 522128997 /nfs/dbraw/zinc/12/89/97/522128997.db2.gz FZNPRQDCMFNKPB-UHFFFAOYSA-N -1 3 438.868 1.358 50 0 IDAAHM CCn1c(=O)[n-]c(=O)c2cc(C(=O)Nc3cccc(Cl)c3N3CCOCC3)cnc21 ZINC000012765882 523092058 /nfs/dbraw/zinc/09/20/58/523092058.db2.gz HPOIIZQLIUOALI-UHFFFAOYSA-N -1 3 429.864 1.847 50 0 IDAAHM COc1ccc(-n2c(=O)[nH]c([O-])c([C@H]3NCCc4c5cc(OC)ccc5[nH]c43)c2=O)cc1 ZINC000020610564 523310412 /nfs/dbraw/zinc/31/04/12/523310412.db2.gz VRXZSLIWMTWQDR-HXUWFJFHSA-N -1 3 434.452 1.965 50 0 biogenic IDAAHM COc1ccc(-n2c([O-])c([C@H]3NCCc4c5cc(OC)ccc5[nH]c43)c(=O)[nH]c2=O)cc1 ZINC000020610564 523310421 /nfs/dbraw/zinc/31/04/21/523310421.db2.gz VRXZSLIWMTWQDR-HXUWFJFHSA-N -1 3 434.452 1.965 50 0 biogenic IDAAHM COCCCn1c(=O)[n-]nc1S[C@@H](C)C(=O)NC(=O)Nc1ccc2c(c1)OCCO2 ZINC000012825057 523496519 /nfs/dbraw/zinc/49/65/19/523496519.db2.gz CMJYKMNWLFYNDB-NSHDSACASA-N -1 3 437.478 1.208 50 0 IDAAHM COC(=O)[C@@](O)(COC(=O)c1cccc(Cl)c1)[C@]([O-])(c1nccn1C)C(F)(F)F ZINC000012558704 523827665 /nfs/dbraw/zinc/82/76/65/523827665.db2.gz HALOWZHOEAFVJB-JKSUJKDBSA-N -1 3 436.770 1.585 50 0 IDAAHM C[C@@H]1CN(S(=O)(=O)c2ccc(C(=O)Nc3ccc4c(c3)C(=O)[N-]C4=O)cc2)C[C@@H](C)O1 ZINC000012139980 525050672 /nfs/dbraw/zinc/05/06/72/525050672.db2.gz GTXJDDQTAFJMIO-CHWSQXEVSA-N -1 3 443.481 1.620 50 0 IDAAHM C[C@@H](O)[C@H]([N-]S(=O)(=O)c1ccc(Cl)c(Cl)c1)C(=O)OCC(=O)N1CCCC1 ZINC000020822218 525858341 /nfs/dbraw/zinc/85/83/41/525858341.db2.gz GORPBNYZKORCSS-BMIGLBTASA-N -1 3 439.317 1.187 50 0 IDAAHM O=C(CSc1nc2ccc(I)cc2c(=O)[n-]1)N1CCOCC1 ZINC000016399875 527057744 /nfs/dbraw/zinc/05/77/44/527057744.db2.gz WHYRPEJIQZYRJV-UHFFFAOYSA-N -1 3 431.255 1.891 50 0 IDAAHM O=C(Cn1[n-]c(=O)c2ccccc2c1=O)NC[C@@H](c1ccc(F)cc1)N1CCOCC1 ZINC000012684907 527416684 /nfs/dbraw/zinc/41/66/84/527416684.db2.gz RRKHKJAJBZRGCU-IBGZPJMESA-N -1 3 426.448 1.431 50 0 IDAAHM O=c1[n-]nc(SCCN2C(=O)c3ccccc3S2(=O)=O)n1CCc1ccccc1 ZINC000012846005 527447112 /nfs/dbraw/zinc/44/71/12/527447112.db2.gz HLEKZTGYTLFLMU-UHFFFAOYSA-N -1 3 430.511 1.751 50 0 IDAAHM Cc1ccc(/C=C/S(=O)(=O)[N-]CC(=O)OCC(=O)NC(=O)NCc2ccco2)cc1 ZINC000009634472 555585320 /nfs/dbraw/zinc/58/53/20/555585320.db2.gz KROVWLINAALASH-CSKARUKUSA-N -1 3 435.458 1.047 50 0 IDAAHM Cc1ccc([O-])c(-n2c(=O)c3cc4c(cc3c2=O)c(=O)n(-c2cc(C)ccc2O)c4=O)c1 ZINC000001211046 555682205 /nfs/dbraw/zinc/68/22/05/555682205.db2.gz WAZUBLWGJREPSM-UHFFFAOYSA-N -1 3 428.400 1.919 50 0 IDAAHM O=C(CCCN1C(=O)CNC1=O)Nc1ccc([N-]S(=O)(=O)c2ccc(F)cc2)cc1 ZINC000032731466 556283261 /nfs/dbraw/zinc/28/32/61/556283261.db2.gz JNYKPFWBFNSLHO-UHFFFAOYSA-N -1 3 434.449 1.897 50 0 IDAAHM C[C@@H](OC(=O)CCn1ncc(=O)c2ccccc21)C(=O)c1ccc([N-]S(C)(=O)=O)cc1 ZINC000032829236 556415937 /nfs/dbraw/zinc/41/59/37/556415937.db2.gz NGVSYUDNDYKGLV-CQSZACIVSA-N -1 3 443.481 1.973 50 0 IDAAHM C[C@H](OC(=O)CCn1ncc(=O)c2ccccc21)C(=O)c1ccc([N-]S(C)(=O)=O)cc1 ZINC000032829240 556415993 /nfs/dbraw/zinc/41/59/93/556415993.db2.gz NGVSYUDNDYKGLV-AWEZNQCLSA-N -1 3 443.481 1.973 50 0 IDAAHM COc1ccccc1[C@H](NC(=O)CC[N-]S(=O)(=O)c1c(C)noc1C)c1nccn1C ZINC000032842432 556427871 /nfs/dbraw/zinc/42/78/71/556427871.db2.gz LKTKRGWACVUQMV-SFHVURJKSA-N -1 3 447.517 1.608 50 0 IDAAHM CN(CC(=O)NCc1ccco1)C(=O)c1ccccc1SC[C@@]1(C)NC(=O)[N-]C1=O ZINC000032988629 556609023 /nfs/dbraw/zinc/60/90/23/556609023.db2.gz VQZNQIDHZUAYSY-HXUWFJFHSA-N -1 3 430.486 1.358 50 0 IDAAHM CCn1cc(S(=O)(=O)N2CCC[C@H](C(=O)N3NC=C[C@@]3([O-])C(F)(F)F)C2)c(C)n1 ZINC000017101268 556665977 /nfs/dbraw/zinc/66/59/77/556665977.db2.gz VPJSUTRZBAGHIW-SWLSCSKDSA-N -1 3 437.444 1.081 50 0 IDAAHM CCNC(=O)c1ccc(N2CCNCC2)c([N-]S(=O)(=O)c2ccc(NC(C)=O)cc2)c1 ZINC000033034137 556715838 /nfs/dbraw/zinc/71/58/38/556715838.db2.gz FUHMVUHYOPSGQL-UHFFFAOYSA-N -1 3 445.545 1.605 50 0 IDAAHM CC(=O)Nc1cccc(NC(=O)C[C@H](CN2CCN(c3ccccn3)CC2)C(=O)[O-])c1 ZINC000072401666 556800951 /nfs/dbraw/zinc/80/09/51/556800951.db2.gz QWCBWDIYFCTXLV-QGZVFWFLSA-N -1 3 425.489 1.892 50 0 IDAAHM O=C(C[N-]S(=O)(=O)c1cc(C(F)(F)F)ccc1Cl)OCC(=O)N1CCCC1=O ZINC000060385272 556816191 /nfs/dbraw/zinc/81/61/91/556816191.db2.gz TZGBJYGGVKJUGQ-UHFFFAOYSA-N -1 3 442.799 1.329 50 0 IDAAHM COC(=O)c1ccccc1NC(=O)C[C@@H](CN1CCN(Cc2cccnc2)CC1)C(=O)[O-] ZINC000072403439 556823360 /nfs/dbraw/zinc/82/33/60/556823360.db2.gz VQALZEFBAJQSMB-SFHVURJKSA-N -1 3 440.500 1.715 50 0 IDAAHM CSCc1nnc([N-]C(=O)c2ccc(S(=O)(=O)N3C[C@@H](C)O[C@@H](C)C3)cc2)o1 ZINC000017247334 557041753 /nfs/dbraw/zinc/04/17/53/557041753.db2.gz ZSFDUIBEVPCLQN-TXEJJXNPSA-N -1 3 426.520 1.983 50 0 IDAAHM O=C(C1CC1)N1CCc2cc(Br)c(S(=O)(=O)[N-]N3CCOCC3)cc21 ZINC000581738019 557046005 /nfs/dbraw/zinc/04/60/05/557046005.db2.gz BDMUZBYHGNHBLL-UHFFFAOYSA-N -1 3 430.324 1.274 50 0 IDAAHM O=C(CNC(=O)c1c[n-]c2ccccc2c1=O)N1CCC[C@@H]1c1nnc2n1CCCCC2 ZINC000048299910 557061631 /nfs/dbraw/zinc/06/16/31/557061631.db2.gz GZZXMMAXIGWKSU-GOSISDBHSA-N -1 3 434.500 1.940 50 0 IDAAHM Cc1cc(Cl)c(C)c(S(=O)(=O)[N-]CCN2CCN(S(C)(=O)=O)CC2)c1Cl ZINC000048302683 557064061 /nfs/dbraw/zinc/06/40/61/557064061.db2.gz DZYJFVLLSBSNJP-UHFFFAOYSA-N -1 3 444.406 1.466 50 0 IDAAHM CCn1c2ccccc2n(CC(=O)N2CCC([N-]S(=O)(=O)c3cccs3)CC2)c1=O ZINC000011452139 557150446 /nfs/dbraw/zinc/15/04/46/557150446.db2.gz WHRLDNTZEKSSPX-UHFFFAOYSA-N -1 3 448.570 1.854 50 0 IDAAHM O=C(N[C@H](Cc1ccccc1)C(=O)N1CC[C@]2(C1)NC(=O)[N-]C2=O)OCc1ccccc1 ZINC000072290898 557153813 /nfs/dbraw/zinc/15/38/13/557153813.db2.gz WBFPLCBVKNLGCL-WZONZLPQSA-N -1 3 436.468 1.335 50 0 IDAAHM O=C(N[C@@H]1CCS(=O)(=O)C1)[C@@H](Cc1ccccc1)[N-]S(=O)(=O)c1ccccc1F ZINC000024840835 557173319 /nfs/dbraw/zinc/17/33/19/557173319.db2.gz MVFGDLKNCRKXLH-NVXWUHKLSA-N -1 3 440.518 1.019 50 0 IDAAHM CN1CCc2c(CNC(=O)c3cncc(Br)c3)c3c(c([O-])c2C1=O)OCO3 ZINC000604405231 557248710 /nfs/dbraw/zinc/24/87/10/557248710.db2.gz OCVSSTGMCUGPOT-UHFFFAOYSA-N -1 3 434.246 1.837 50 0 biogenic IDAAHM O=C([N-]c1nnc(Cc2cccs2)o1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000011694634 557392681 /nfs/dbraw/zinc/39/26/81/557392681.db2.gz NAJSLNPAJJXVIL-UHFFFAOYSA-N -1 3 434.499 1.995 50 0 IDAAHM O=C([O-])[C@@H](CC(=O)Nc1ccc2c(c1)OCCO2)CN1CCCN(c2ncccn2)CC1 ZINC000106715361 557531694 /nfs/dbraw/zinc/53/16/94/557531694.db2.gz HQNLBCQUZJYGKV-INIZCTEOSA-N -1 3 441.488 1.490 50 0 IDAAHM C[C@@H](OC(=O)CNC(=O)c1ccc2c(c1)OCO2)C(=O)c1ccc([N-]S(C)(=O)=O)cc1 ZINC000040161887 557709624 /nfs/dbraw/zinc/70/96/24/557709624.db2.gz MDXGZLJIJDAFPT-GFCCVEGCSA-N -1 3 448.453 1.331 50 0 IDAAHM COc1ccc(C(=O)N2CCc3nc[n-]c(=O)c3C2)cc1S(=O)(=O)N1CCCCCC1 ZINC000225497984 557730579 /nfs/dbraw/zinc/73/05/79/557730579.db2.gz CLUONQURTBZVFK-UHFFFAOYSA-N -1 3 446.529 1.542 50 0 IDAAHM O=C(N[C@@]1(C(F)(F)F)C(=O)Nc2c1c(=O)[n-]c(=O)n2-c1ccc(F)cc1)c1cccnc1 ZINC000001850701 562924863 /nfs/dbraw/zinc/92/48/63/562924863.db2.gz VLVQBCPQUOXMNL-GOSISDBHSA-N -1 3 449.320 1.200 50 0 IDAAHM Cc1cccc(-n2c(Cc3cc(=O)[n-]c(=O)[nH]3)nnc2SCC(=O)N2CCCCC2)c1 ZINC000006530844 562947167 /nfs/dbraw/zinc/94/71/67/562947167.db2.gz FLSHTPVQLYYEMJ-UHFFFAOYSA-N -1 3 440.529 1.648 50 0 IDAAHM CCOC(=O)[C@H](C)Sc1nnc(Cc2cc(=O)[n-]c(=O)[nH]2)n1-c1ccc(OCC)cc1 ZINC000006577957 562947963 /nfs/dbraw/zinc/94/79/63/562947963.db2.gz ARSGWEAMUHEDJW-LBPRGKRZSA-N -1 3 445.501 1.677 50 0 aggregator IDAAHM CC(C)[C@@H]([N-]S(=O)(=O)c1cccs1)C(=O)N[C@@H](C)c1ccc(S(N)(=O)=O)cc1 ZINC000009466931 562971677 /nfs/dbraw/zinc/97/16/77/562971677.db2.gz OEHOPHNJQFJONC-BLLLJJGKSA-N -1 3 445.588 1.576 50 0 IDAAHM Cc1cc(=NC(=O)C2CCN(c3nc(C)cc(C)n3)CC2)n([C@@H]2CCS(=O)(=O)C2)[n-]1 ZINC000334159275 568751103 /nfs/dbraw/zinc/75/11/03/568751103.db2.gz QDALOYIDZCKJJR-QGZVFWFLSA-N -1 3 432.550 1.235 50 0 IDAAHM Cc1cc(=NC(=O)Cc2c(C)nn(-c3ccccc3)c2C)n([C@H]2CCS(=O)(=O)C2)[n-]1 ZINC000334159189 568751151 /nfs/dbraw/zinc/75/11/51/568751151.db2.gz YNFWOIBVTLKARN-SFHVURJKSA-N -1 3 427.530 1.957 50 0 IDAAHM Cc1ccc(-n2c3c(c(=O)[n-]c2=O)[C@@](NC(=O)c2cccnc2)(C(F)(F)F)C(=O)N3)cc1 ZINC000003623585 568751796 /nfs/dbraw/zinc/75/17/96/568751796.db2.gz YBTUXVJMISFPKI-IBGZPJMESA-N -1 3 445.357 1.369 50 0 IDAAHM CN(C)S(=O)(=O)N1CCC(C[N-]S(=O)(=O)c2ccc(Br)s2)CC1 ZINC000575616643 568881471 /nfs/dbraw/zinc/88/14/71/568881471.db2.gz VLDNMCZBBGIIPH-UHFFFAOYSA-N -1 3 446.414 1.307 50 0 IDAAHM CS(=O)(=O)N1CCC([N-]S(=O)(=O)c2ccc(Br)cc2Cl)CC1 ZINC000013005558 568899280 /nfs/dbraw/zinc/89/92/80/568899280.db2.gz BRHGZIIWBBNFFB-UHFFFAOYSA-N -1 3 431.761 1.805 50 0 IDAAHM O=C(N[C@@]1(C(F)(F)F)C(=O)Nc2c1c(=O)[n-]c(=O)n2-c1ccccc1)c1ccc(F)cc1 ZINC000001873270 568917259 /nfs/dbraw/zinc/91/72/59/568917259.db2.gz DNHVPMCSWWUSHB-LJQANCHMSA-N -1 3 448.332 1.805 50 0 IDAAHM Cc1nn2cc(S(=O)(=O)[N-]Cc3ccccc3S(=O)(=O)N(C)C)cnc2c1Cl ZINC000089534518 568936575 /nfs/dbraw/zinc/93/65/75/568936575.db2.gz RUSBIBCWTYLTQB-UHFFFAOYSA-N -1 3 443.938 1.420 50 0 IDAAHM CC[C@H](C)NC(=O)COC(=O)c1ccc(Cl)c(S(=O)(=O)[N-]C[C@H]2CCCO2)c1 ZINC000036228998 568978423 /nfs/dbraw/zinc/97/84/23/568978423.db2.gz RMXBDFAGPSILAI-GXTWGEPZSA-N -1 3 432.926 1.869 50 0 IDAAHM CS(=O)(=O)[N-]c1cccc2c1ccn2CC(=O)N1C[C@H]2C[C@@H](C1)[C@@H]1CCCC(=O)N1C2 ZINC000524730042 569125900 /nfs/dbraw/zinc/12/59/00/569125900.db2.gz SHRIEBVKGSKUHS-GJYPPUQNSA-N -1 3 444.557 1.872 50 0 biogenic IDAAHM COc1cc([C@@H](CC(=O)N[C@H]2C=CS(=O)(=O)C2)c2oc(C)cc(=O)c2[O-])ccc1O ZINC000524731796 569126641 /nfs/dbraw/zinc/12/66/41/569126641.db2.gz KQRGDAUIDRPQMW-UONOGXRCSA-N -1 3 435.454 1.317 50 0 biogenic IDAAHM COc1ccc(S(=O)(=O)NC[Si](C)(C)c2ccccc2)cc1[C@]1(C)NC(=O)[N-]C1=O ZINC000170599225 569142379 /nfs/dbraw/zinc/14/23/79/569142379.db2.gz UBDZBTIRPLXLRP-FQEVSTJZSA-N -1 3 447.589 1.183 50 0 IDAAHM COc1ccc([N-]S(=O)(=O)c2cc(C(=O)N3C[C@@H]4[C@H](C3)OCCN4C)ccc2C)cc1 ZINC000089651311 569160702 /nfs/dbraw/zinc/16/07/02/569160702.db2.gz DNJALXHLHKTVCD-UXHICEINSA-N -1 3 445.541 1.959 50 0 IDAAHM C[C@H](CNC(=O)CC[N-]S(=O)(=O)c1ccc(F)c(F)c1)CNC(=O)OC(C)(C)C ZINC000089900673 569167059 /nfs/dbraw/zinc/16/70/59/569167059.db2.gz TVWIWCFDOHSGPL-GFCCVEGCSA-N -1 3 435.493 1.910 50 0 IDAAHM Cc1cc(C)n(C(=O)c2cc(S(=O)(=O)N3CCN(c4ccc(F)cc4)CC3)[n-]n2)n1 ZINC000017011507 569170316 /nfs/dbraw/zinc/17/03/16/569170316.db2.gz IXICIGNVOSBUDL-UHFFFAOYSA-N -1 3 432.481 1.562 50 0 IDAAHM Cc1cccc(-n2c(Cc3cc(=O)[n-]c(=O)[nH]3)nnc2SCC(=O)N2CCCC2)c1 ZINC000017135559 569174385 /nfs/dbraw/zinc/17/43/85/569174385.db2.gz WZOGTKCONMSNAS-UHFFFAOYSA-N -1 3 426.502 1.258 50 0 IDAAHM COc1cc2c(cc1OC)[C@@H](c1c(=O)[nH]c(=O)n(-c3ccccc3OC)c1[O-])NCC2 ZINC000017197648 569175829 /nfs/dbraw/zinc/17/58/29/569175829.db2.gz WWAUVWRFABKIIP-IBGZPJMESA-N -1 3 425.441 1.492 50 0 biogenic IDAAHM Cc1cccc(C(=O)N[C@@]2(C(F)(F)F)C(=O)Nc3c2c(=O)[n-]c(=O)n3-c2ccccc2)c1 ZINC000002192531 569190763 /nfs/dbraw/zinc/19/07/63/569190763.db2.gz BWEKLYWSBNAZDB-HXUWFJFHSA-N -1 3 444.369 1.974 50 0 IDAAHM Cc1ccc(/C=C/S(=O)(=O)[N-]CC(=O)OCC(=O)Nc2ccc3c(c2)OCO3)cc1 ZINC000010022436 569299158 /nfs/dbraw/zinc/29/91/58/569299158.db2.gz STUSTZHLQJCGLY-CMDGGOBGSA-N -1 3 432.454 1.796 50 0 IDAAHM O=C(CNC(=O)c1ccc2n[n-]nc2c1)N1CCN(Cc2ccc(F)cc2Cl)CC1 ZINC000079019307 569322208 /nfs/dbraw/zinc/32/22/08/569322208.db2.gz SLUYLLIFDZIMOU-UHFFFAOYSA-N -1 3 430.871 1.825 50 0 IDAAHM COc1cc(OC)cc(C(c2oc(CO)cc(=O)c2[O-])c2oc(CO)cc(=O)c2O)c1 ZINC000096116205 569383615 /nfs/dbraw/zinc/38/36/15/569383615.db2.gz LDKLFQKNDODLQN-UHFFFAOYSA-N -1 3 432.381 1.186 50 0 biogenic IDAAHM COC(=O)Nc1ccc(S(=O)(=O)N[C@@H](Cn2c([O-])coc2=O)c2ccccc2)cc1 ZINC000225638697 569406361 /nfs/dbraw/zinc/40/63/61/569406361.db2.gz PKDOICCXKZJWEL-INIZCTEOSA-N -1 3 433.442 1.863 50 0 IDAAHM Cc1cc(C(=O)COC(=O)Cn2[n-]c(=O)c3ccccc3c2=O)c(C)n1C[C@H]1CCCO1 ZINC000003295714 569444665 /nfs/dbraw/zinc/44/46/65/569444665.db2.gz BMQVOIASQARFON-MRXNPFEDSA-N -1 3 439.468 1.713 50 0 IDAAHM Cc1[nH]c(=O)[n-]c(=O)c1S(=O)(=O)N1CCC[C@H](C(=O)NC2CCCCCCC2)C1 ZINC000031807716 569457552 /nfs/dbraw/zinc/45/75/52/569457552.db2.gz VZLUUXZWYQKDLD-AWEZNQCLSA-N -1 3 426.539 1.001 50 0 IDAAHM O=C(Cn1cc(Br)c(=O)[n-]c1=O)Nc1cccc(NC(=O)c2ccncc2)c1 ZINC000032447954 569461728 /nfs/dbraw/zinc/46/17/28/569461728.db2.gz FGNXYJYUBZPTEO-UHFFFAOYSA-N -1 3 444.245 1.585 50 0 IDAAHM O=C(CN1CCC(C(=O)Nc2ccccc2[O-])CC1)N(C1CC1)[C@@H]1CCS(=O)(=O)C1 ZINC000008752525 569473559 /nfs/dbraw/zinc/47/35/59/569473559.db2.gz OOBNYSRSJNVAHL-QGZVFWFLSA-N -1 3 435.546 1.221 50 0 IDAAHM CSCC[C@H]([N-]S(=O)(=O)c1ccccc1F)C(=O)NCc1c(C)cc(C)[nH]c1=O ZINC000009154534 569508247 /nfs/dbraw/zinc/50/82/47/569508247.db2.gz IOYPGBXSJAWJLL-INIZCTEOSA-N -1 3 441.550 1.847 50 0 IDAAHM C[C@@]1(CSc2ccccc2C(=O)NC[C@@H]2COc3ccccc3O2)NC(=O)[N-]C1=O ZINC000009167201 569509027 /nfs/dbraw/zinc/50/90/27/569509027.db2.gz FRBIYJMSRHXZGD-ASSNKEHSSA-N -1 3 427.482 1.947 50 0 IDAAHM CC[C@]1(C)NC(=O)N([N-]C(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCC3)c2)C1=O ZINC000009170296 569509334 /nfs/dbraw/zinc/50/93/34/569509334.db2.gz PGIXXDNMKDFCFK-KRWDZBQOSA-N -1 3 428.898 1.490 50 0 IDAAHM O=C(CSc1nnc(Cc2cc(=O)[n-]c(=O)[nH]2)n1-c1ccc(F)cc1)N1CCCC1 ZINC000009382024 569528160 /nfs/dbraw/zinc/52/81/60/569528160.db2.gz DTENKKAJUYGAGP-UHFFFAOYSA-N -1 3 430.465 1.088 50 0 IDAAHM O=C(CC[N-]S(=O)(=O)c1ccc(F)c(F)c1)NCCS(=O)(=O)c1ccccc1 ZINC000070036456 569529320 /nfs/dbraw/zinc/52/93/20/569529320.db2.gz PQWJFXBRIIJTBN-UHFFFAOYSA-N -1 3 432.470 1.223 50 0 IDAAHM C[C@@H]1CN(S(=O)(=O)c2ccc(C(=O)Nc3cccc4c3C(=O)[N-]C4=O)cc2)C[C@@H](C)O1 ZINC000009443876 569535714 /nfs/dbraw/zinc/53/57/14/569535714.db2.gz ZXQIEBHFFJMYIP-CHWSQXEVSA-N -1 3 443.481 1.620 50 0 IDAAHM O=C(NCc1nnc2ccccn21)c1ccc(Cl)c(S(=O)(=O)[N-]C[C@@H]2CCCO2)c1 ZINC000009460117 569536865 /nfs/dbraw/zinc/53/68/65/569536865.db2.gz ARBMLDDCQIXRNK-AWEZNQCLSA-N -1 3 449.920 1.770 50 0 IDAAHM O=C(Cn1[n-]c(=O)c2ccccc2c1=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1 ZINC000009493549 569540753 /nfs/dbraw/zinc/54/07/53/569540753.db2.gz XXSJQHRRVYFJIO-UHFFFAOYSA-N -1 3 428.470 1.113 50 0 IDAAHM C[C@@H](Nc1ccc([N-]S(=O)(=O)c2ccc3c(c2)OCCO3)cc1)C(=O)N1CCNC1=O ZINC000009949519 569574298 /nfs/dbraw/zinc/57/42/98/569574298.db2.gz ARMCDLGCZBYRPV-CYBMUJFWSA-N -1 3 446.485 1.611 50 0 IDAAHM Cc1noc(/C=C/N(C)C)c1S(=O)(=O)[N-]CCN1CCN(c2ccccc2F)CC1 ZINC000002929260 132259068 /nfs/dbraw/zinc/25/90/68/132259068.db2.gz HQUXLTKTIYQPJC-CSKARUKUSA-N -1 3 437.541 1.755 50 0 IDAAHM O=C(CC[N-]S(=O)(=O)c1cccc2nonc21)N1CCN(c2cccc(Cl)c2)CC1 ZINC000003665253 132267284 /nfs/dbraw/zinc/26/72/84/132267284.db2.gz KTHKQMZDGHYZOX-UHFFFAOYSA-N -1 3 449.920 1.893 50 0 IDAAHM CCN(CC)S(=O)(=O)c1ccc(C)c(C(=O)[N-]N2C(=O)NC3(CCCCC3)C2=O)c1 ZINC000012781377 520792441 /nfs/dbraw/zinc/79/24/41/520792441.db2.gz CRUPPNNBJYYYPF-UHFFFAOYSA-N -1 3 436.534 1.925 50 0 IDAAHM CCOc1ccc([N-]S(=O)(=O)c2ccc3c(c2)OC[C@@H](C(=O)N2CCOCC2)O3)cc1 ZINC000020989730 521132499 /nfs/dbraw/zinc/13/24/99/521132499.db2.gz ASTGKXZMNZUVQV-FQEVSTJZSA-N -1 3 448.497 1.885 50 0 IDAAHM CCOC(=O)[C@H]1CCCN(C(=O)CSc2nc(-c3ccccc3)nc3cc(=O)[n-]n32)C1 ZINC000021537382 521289846 /nfs/dbraw/zinc/28/98/46/521289846.db2.gz JEAJKASTWFOJNJ-HNNXBMFYSA-N -1 3 441.513 1.978 50 0 IDAAHM CCCn1c(=O)[n-]nc1SCC(=O)Nc1ccc(S(=O)(=O)N(CC)CC)cc1 ZINC000016695021 521614756 /nfs/dbraw/zinc/61/47/56/521614756.db2.gz XBISSXFGIVEZRP-UHFFFAOYSA-N -1 3 427.552 1.743 50 0 IDAAHM CCOc1nn(CC)cc1C(=O)[N-]c1nnc(SCC(=O)N2CCOCC2)s1 ZINC000021011446 521627374 /nfs/dbraw/zinc/62/73/74/521627374.db2.gz XTVKSRNNHKLVME-UHFFFAOYSA-N -1 3 426.524 1.356 50 0 IDAAHM CN(C)C(=O)N1CCN(C(=O)c2cc(S(=O)(=O)[N-]C3CC3)c(Cl)cc2Cl)CC1 ZINC000012413904 524004288 /nfs/dbraw/zinc/00/42/88/524004288.db2.gz ZTVXCXHPKWUCEW-UHFFFAOYSA-N -1 3 449.360 1.874 50 0 IDAAHM Cc1cc(C)c2c(=O)[n-]c(SCC(=O)Nc3cccc(S(=O)(=O)N(C)C)c3)nc2n1 ZINC000012566319 524348393 /nfs/dbraw/zinc/34/83/93/524348393.db2.gz FMITVTMMDCCDGK-UHFFFAOYSA-N -1 3 447.542 1.916 50 0 IDAAHM COc1ccc([N-]S(=O)(=O)c2cc(C(=O)N[C@H]3CCS(=O)(=O)C3)ccc2C)cc1 ZINC000012557036 524685603 /nfs/dbraw/zinc/68/56/03/524685603.db2.gz ORVULNYUMGQHKD-INIZCTEOSA-N -1 3 438.527 1.721 50 0 IDAAHM COc1ccc([N-]S(=O)(=O)c2cccc(C(=O)NCCCN3CCOCC3)c2)cc1 ZINC000012521211 524696449 /nfs/dbraw/zinc/69/64/49/524696449.db2.gz PYKISOWQRPCVJN-UHFFFAOYSA-N -1 3 433.530 1.948 50 0 IDAAHM C[C@@H]1CN(S(=O)(=O)c2ccc(C(=O)[N-]c3nnc(-c4ccno4)o3)cc2)C[C@@H](C)O1 ZINC000022710800 525049354 /nfs/dbraw/zinc/04/93/54/525049354.db2.gz NBIVDPRODICLDD-VXGBXAGGSA-N -1 3 433.446 1.775 50 0 IDAAHM COc1nn(C)cc1C(=O)[N-]c1nnc(SCC(=O)Nc2ccc3c(c2)OCO3)s1 ZINC000021011190 525090787 /nfs/dbraw/zinc/09/07/87/525090787.db2.gz GNVOUTFZKSYJHK-UHFFFAOYSA-N -1 3 448.486 1.992 50 0 IDAAHM C[C@H](Sc1nc(C2CC2)nc2c1c(=O)[n-]c(=O)n2C1CC1)C(=O)NC(=O)NC(C)(C)C ZINC000022419215 526001406 /nfs/dbraw/zinc/00/14/06/526001406.db2.gz MPADCVBTCPFZKY-VIFPVBQESA-N -1 3 446.533 1.797 50 0 IDAAHM O=C(NCC[N-]S(=O)(=O)c1cccs1)[C@@H]1CC(=O)N(c2cccc(Cl)c2)C1 ZINC000020723563 526338162 /nfs/dbraw/zinc/33/81/62/526338162.db2.gz XFHXCSYVZOQIDJ-GFCCVEGCSA-N -1 3 427.935 1.849 50 0 IDAAHM O=C(c1cn(CCC[N-]S(=O)(=O)c2ccc(F)c(F)c2)nn1)N1CCSCC1 ZINC000012280820 526863705 /nfs/dbraw/zinc/86/37/05/526863705.db2.gz YOIIRPBHOXMVJA-UHFFFAOYSA-N -1 3 431.490 1.114 50 0 IDAAHM COC(=O)C1C(C)=NC(=S)N[C@@H]1c1cc(I)c([O-])c(OC)c1 ZINC000000683707 555539048 /nfs/dbraw/zinc/53/90/48/555539048.db2.gz CGUUSQFBHXCWTM-LLVKDONJSA-N -1 3 434.255 1.971 50 0 IDAAHM CCCCC(=O)N[C@@]1(C(F)(F)F)C(=O)Nc2c1c(=O)[n-]c(=O)n2-c1ccc(F)cc1 ZINC000002601406 555789819 /nfs/dbraw/zinc/78/98/19/555789819.db2.gz FLCWJAFJHOTHDW-QGZVFWFLSA-N -1 3 428.342 1.681 50 0 IDAAHM CC(C)CCNC(=O)CCNC(=O)NCc1nc2c(cnn2-c2ccccc2)c(=O)[n-]1 ZINC000013689044 556278719 /nfs/dbraw/zinc/27/87/19/556278719.db2.gz SOKXBLZBRSUWNA-UHFFFAOYSA-N -1 3 425.493 1.460 50 0 IDAAHM COc1ccccc1[C@@H](NC(=O)CC[N-]S(=O)(=O)c1c(C)noc1C)c1nccn1C ZINC000032842430 556427955 /nfs/dbraw/zinc/42/79/55/556427955.db2.gz LKTKRGWACVUQMV-GOSISDBHSA-N -1 3 447.517 1.608 50 0 IDAAHM CCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)Cn2[n-]c(=O)c3ccccc3c2=O)c1C ZINC000013131364 556480411 /nfs/dbraw/zinc/48/04/11/556480411.db2.gz AWCQOSBKCHZTJQ-UHFFFAOYSA-N -1 3 427.413 1.238 50 0 IDAAHM CN(C)S(=O)(=O)c1ccc(C(=O)[N-]N2C(=O)N[C@@](C)(CCc3ccccc3)C2=O)cc1 ZINC000013164589 556496831 /nfs/dbraw/zinc/49/68/31/556496831.db2.gz UVQUEMJCVBPHJE-NRFANRHFSA-N -1 3 444.513 1.525 50 0 IDAAHM O=C([O-])[C@H](CC(=O)Nc1ccc2c(c1)OCCO2)CN1CCN(Cc2cccnc2)CC1 ZINC000071283425 556559592 /nfs/dbraw/zinc/55/95/92/556559592.db2.gz XGBFBRKHVIFTSP-GOSISDBHSA-N -1 3 440.500 1.700 50 0 IDAAHM CC(=O)Nc1cccc([N-]S(=O)(=O)c2ccc(N3C(=O)CCS3(=O)=O)cc2C)c1 ZINC000011858100 556663370 /nfs/dbraw/zinc/66/33/70/556663370.db2.gz NXZJNENZEZORRI-UHFFFAOYSA-N -1 3 437.499 1.821 50 0 IDAAHM COc1cc(OC)c(OC)cc1CN1CCc2nc(N3CCOCC3)[n-]c(=O)c2CC1 ZINC000019595007 556830572 /nfs/dbraw/zinc/83/05/72/556830572.db2.gz YDZVRAKLTJOURS-UHFFFAOYSA-N -1 3 430.505 1.645 50 0 IDAAHM O=c1nc(CN2CCN([C@@H]3CCS(=O)(=O)C3)CC2)[n-]c2sc(-c3ccccc3)cc21 ZINC000022927173 557049031 /nfs/dbraw/zinc/04/90/31/557049031.db2.gz UBPRSQMCXMQBNT-MRXNPFEDSA-N -1 3 444.582 1.956 50 0 IDAAHM COc1ccc(C(=O)NCCc2nnc3ccc(SC(C(C)=O)=C(C)[O-])nn32)cc1 ZINC000100928486 557202401 /nfs/dbraw/zinc/20/24/01/557202401.db2.gz DTXQFCROIDEYBL-UHFFFAOYSA-N -1 3 427.486 1.744 50 0 IDAAHM CS(=O)(=O)[N-]c1cccc(C(=O)OCC(=O)Nc2cccc(C(=O)NC3CC3)c2)c1 ZINC000011603603 557208037 /nfs/dbraw/zinc/20/80/37/557208037.db2.gz YHZMLQWSORROAW-UHFFFAOYSA-N -1 3 431.470 1.746 50 0 IDAAHM Cc1noc(C)c1S(=O)(=O)[N-]CCC(=O)N1CCC(NC(=O)c2ccccc2)CC1 ZINC000014075709 557299032 /nfs/dbraw/zinc/29/90/32/557299032.db2.gz FLYGTKKBUSNGLN-UHFFFAOYSA-N -1 3 434.518 1.381 50 0 IDAAHM Cc1nc(S(=O)(=O)[N-]CCC(=O)N2CCC[C@H](Oc3ncccc3F)C2)cn1C ZINC000225628304 557753977 /nfs/dbraw/zinc/75/39/77/557753977.db2.gz TWMTWLNYRUYQSP-AWEZNQCLSA-N -1 3 425.486 1.001 50 0 IDAAHM COCCN1C(=O)[N-]C(=O)[C@@]2(Cc3ccccc3N3CCN(Cc4ccccc4)C[C@H]32)C1=O ZINC000229905174 557833865 /nfs/dbraw/zinc/83/38/65/557833865.db2.gz XNAGHJADFQNGEY-OFVILXPXSA-N -1 3 448.523 1.645 50 0 IDAAHM CC(C)[C@H]([N-]S(=O)(=O)c1cccs1)C(=O)N[C@@H](C)c1ccc(S(N)(=O)=O)cc1 ZINC000009466930 562971723 /nfs/dbraw/zinc/97/17/23/562971723.db2.gz OEHOPHNJQFJONC-LRDDRELGSA-N -1 3 445.588 1.576 50 0 IDAAHM COc1ccccc1C(c1c(N)nc(N(C)C)[n-]c1=O)c1c(N)[nH]c(N(C)C)nc1=O ZINC000253536213 568643107 /nfs/dbraw/zinc/64/31/07/568643107.db2.gz JUBUAGGLLPOOMX-UHFFFAOYSA-N -1 3 426.481 1.163 50 0 IDAAHM Cc1cc(=NC(=O)COc2ccc(OC(F)(F)F)cc2)n([C@H]2CCS(=O)(=O)C2)[n-]1 ZINC000334157955 568750821 /nfs/dbraw/zinc/75/08/21/568750821.db2.gz AQDYWYFUCXLBRT-LBPRGKRZSA-N -1 3 433.408 1.889 50 0 IDAAHM Cc1cc(=NC(=O)C2CCN(c3nc(C)cc(C)n3)CC2)n([C@H]2CCS(=O)(=O)C2)[n-]1 ZINC000334159274 568751063 /nfs/dbraw/zinc/75/10/63/568751063.db2.gz QDALOYIDZCKJJR-KRWDZBQOSA-N -1 3 432.550 1.235 50 0 IDAAHM Cc1cc(=NC(=O)Cc2c(C)nn(-c3ccccc3)c2C)n([C@@H]2CCS(=O)(=O)C2)[n-]1 ZINC000334159188 568751155 /nfs/dbraw/zinc/75/11/55/568751155.db2.gz YNFWOIBVTLKARN-GOSISDBHSA-N -1 3 427.530 1.957 50 0 IDAAHM Cc1cccc(C(=O)N2CCCN(C(=O)CNC(=O)c3c[n-]c4ccccc4c3=O)CC2)c1 ZINC000078597021 568762187 /nfs/dbraw/zinc/76/21/87/568762187.db2.gz BQMSLKXNXDRWGG-UHFFFAOYSA-N -1 3 446.507 1.941 50 0 IDAAHM O=C(CSc1nc2c(cnn2CCO)c(=O)[n-]1)Nc1ccc(OC(F)(F)F)cc1 ZINC000015881230 568855205 /nfs/dbraw/zinc/85/52/05/568855205.db2.gz KEMYPXMSEDCHAS-UHFFFAOYSA-N -1 3 429.380 1.741 50 0 IDAAHM CCOC(=O)c1[n-]n(CCC(C)=O)c2c(O)n(-c3ccc(Br)cc3)c(=O)c1-2 ZINC000226972915 568885550 /nfs/dbraw/zinc/88/55/50/568885550.db2.gz XSIBGWBWCQDLDE-DZGCQCFKSA-N -1 3 436.262 1.521 50 0 IDAAHM COc1ccc([C@@H]2N[C@H](C(=O)[O-])[C@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]23)c(OC)c1OC ZINC000245247803 568913455 /nfs/dbraw/zinc/91/34/55/568913455.db2.gz XSGQSKZQZXDUJQ-QZWWFDLISA-N -1 3 426.425 1.616 50 0 IDAAHM O=C(N[C@]1(C(F)(F)F)C(=O)Nc2c1c(=O)[n-]c(=O)n2-c1ccccc1)c1ccccc1F ZINC000001868193 568916968 /nfs/dbraw/zinc/91/69/68/568916968.db2.gz IQLSZVMLAQTHNX-IBGZPJMESA-N -1 3 448.332 1.805 50 0 IDAAHM COc1ccc(S(=O)(=O)[N-]c2cnc(N3CCNCC3)c(C(=O)NC(C)C)c2)cc1 ZINC000065025121 569090445 /nfs/dbraw/zinc/09/04/45/569090445.db2.gz YKIRUYJLIBUNHL-UHFFFAOYSA-N -1 3 433.534 1.439 50 0 IDAAHM O=C(C[C@@H]1NC(=O)c2ccccc2NC1=O)Nc1n[n-]c([C@@H]2COc3ccccc3O2)n1 ZINC000524732494 569127488 /nfs/dbraw/zinc/12/74/88/569127488.db2.gz JJYZPEASNOWSFB-BBRMVZONSA-N -1 3 434.412 1.397 50 0 IDAAHM COc1ccc(S(=O)(=O)NC[Si](C)(C)c2ccccc2)cc1[C@@]1(C)NC(=O)[N-]C1=O ZINC000170599226 569142459 /nfs/dbraw/zinc/14/24/59/569142459.db2.gz UBDZBTIRPLXLRP-HXUWFJFHSA-N -1 3 447.589 1.183 50 0 IDAAHM Cn1c2ccccc2n(CC(=O)N2CCC([N-]S(=O)(=O)c3cccs3)CC2)c1=O ZINC000014351079 569158688 /nfs/dbraw/zinc/15/86/88/569158688.db2.gz PIHRWUSYEJAITK-UHFFFAOYSA-N -1 3 434.543 1.371 50 0 IDAAHM O=C(N[C@@]1(C(F)(F)F)C(=O)Nc2c1c(=O)[n-]c(=O)n2-c1ccccc1)C1CCCCC1 ZINC000002415304 569301425 /nfs/dbraw/zinc/30/14/25/569301425.db2.gz OUGCUOGJWZQCSE-LJQANCHMSA-N -1 3 436.390 1.932 50 0 IDAAHM Cc1noc(C)c1S(=O)(=O)[N-]CC(=O)OCC(=O)Nc1ccc(C(F)(F)F)cc1 ZINC000019610253 569322986 /nfs/dbraw/zinc/32/29/86/569322986.db2.gz YTRYKUROLKVGNU-UHFFFAOYSA-N -1 3 435.380 1.770 50 0 IDAAHM COC(=O)c1ccc(F)c(S(=O)(=O)[N-][C@H](CC(C)C)c2nc(-c3nc[nH]n3)no2)c1 ZINC000095449603 569367654 /nfs/dbraw/zinc/36/76/54/569367654.db2.gz QEIMOIFGADDCIQ-GFCCVEGCSA-N -1 3 438.441 1.846 50 0 IDAAHM CC(=O)[N-]C1=NN(C(C)=O)[C@@H](c2cc(Br)ccc2OS(C)(=O)=O)S1 ZINC000020896179 569375125 /nfs/dbraw/zinc/37/51/25/569375125.db2.gz ASUKAPYTDTZMGE-GFCCVEGCSA-N -1 3 436.309 1.789 50 0 IDAAHM COc1cc([C@H](CC(=O)N2CCOCC2)c2oc(C)cc(=O)c2[O-])cc2c1OCCO2 ZINC000096115267 569383197 /nfs/dbraw/zinc/38/31/97/569383197.db2.gz NTXWDLQVBZUHLP-HNNXBMFYSA-N -1 3 431.441 1.814 50 0 biogenic IDAAHM O=C(COC(=O)Cn1[n-]c(=O)c2ccccc2c1=O)NCc1ccc(Cl)cc1Cl ZINC000003295649 569444653 /nfs/dbraw/zinc/44/46/53/569444653.db2.gz BAEKTKASNKZZCK-UHFFFAOYSA-N -1 3 436.251 1.856 50 0 IDAAHM Cc1cc(C(=O)COC(=O)Cn2[n-]c(=O)c3ccccc3c2=O)c(C)n1C[C@@H]1CCCO1 ZINC000003295715 569444673 /nfs/dbraw/zinc/44/46/73/569444673.db2.gz BMQVOIASQARFON-INIZCTEOSA-N -1 3 439.468 1.713 50 0 IDAAHM CN(Cc1ccccc1)C(=O)COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1[O-] ZINC000003336298 569446644 /nfs/dbraw/zinc/44/66/44/569446644.db2.gz NJDKKMOOSDHJKV-UHFFFAOYSA-N -1 3 448.497 1.229 50 0 IDAAHM Cc1[nH]c(=O)[n-]c(=O)c1S(=O)(=O)N1CCC[C@@H](C(=O)Nc2ccc(C(C)(C)C)cc2)C1 ZINC000031806764 569457455 /nfs/dbraw/zinc/45/74/55/569457455.db2.gz DKGUGBKCGQMJFO-CQSZACIVSA-N -1 3 448.545 1.709 50 0 IDAAHM Cc1[nH]c(=O)[n-]c(=O)c1S(=O)(=O)N1CCC[C@H](C(=O)Nc2ccc(C(C)(C)C)cc2)C1 ZINC000031806769 569457474 /nfs/dbraw/zinc/45/74/74/569457474.db2.gz DKGUGBKCGQMJFO-AWEZNQCLSA-N -1 3 448.545 1.709 50 0 IDAAHM Cc1[nH]c(=O)[n-]c(=O)c1S(=O)(=O)N1CCC[C@H](C(=O)Nc2cccc3ccccc32)C1 ZINC000031806958 569457517 /nfs/dbraw/zinc/45/75/17/569457517.db2.gz RDBFEMRBRDNVRW-HNNXBMFYSA-N -1 3 442.497 1.564 50 0 IDAAHM Cc1[nH]c(=O)[n-]c(=O)c1S(=O)(=O)N1CCC[C@@H](C(=O)Nc2ccc(F)c(Cl)c2)C1 ZINC000031808268 569457580 /nfs/dbraw/zinc/45/75/80/569457580.db2.gz YXGUDKLDLJFPEG-SNVBAGLBSA-N -1 3 444.872 1.204 50 0 IDAAHM C[C@@]1(c2cccc(NC(=O)c3ccc4c(c3)CCN4S(C)(=O)=O)c2)NC(=O)[N-]C1=O ZINC000040111097 569488829 /nfs/dbraw/zinc/48/88/29/569488829.db2.gz WZWOCSDWRIPQES-FQEVSTJZSA-N -1 3 428.470 1.316 50 0 IDAAHM C[C@H](OC(=O)CNC(=O)c1ccc2c(c1)OCO2)C(=O)c1ccc([N-]S(C)(=O)=O)cc1 ZINC000040161886 569495197 /nfs/dbraw/zinc/49/51/97/569495197.db2.gz MDXGZLJIJDAFPT-LBPRGKRZSA-N -1 3 448.453 1.331 50 0 IDAAHM COc1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)Nc2cccc3c2C(=O)[N-]C3=O)cc1 ZINC000009067997 569500053 /nfs/dbraw/zinc/50/00/53/569500053.db2.gz UJHQPUOKJJBPRP-MRXNPFEDSA-N -1 3 429.454 1.371 50 0 IDAAHM COC(C[N-]S(=O)(=O)c1cc2c(cc1Br)CCN2C(=O)C1CC1)OC ZINC000040450452 569506347 /nfs/dbraw/zinc/50/63/47/569506347.db2.gz XVJWBZPYPJFVRN-UHFFFAOYSA-N -1 3 433.324 1.645 50 0 IDAAHM Cc1ccc(NC(=O)C[N-]S(=O)(=O)c2ccccc2F)cc1S(=O)(=O)N(C)C ZINC000009335716 569523338 /nfs/dbraw/zinc/52/33/38/569523338.db2.gz OQVBNAZWAVUWFY-UHFFFAOYSA-N -1 3 429.495 1.301 50 0 IDAAHM COc1ccc([N-]S(=O)(=O)c2ccc3c(c2)OC[C@H](C(=O)N2CCOCC2)O3)cc1 ZINC000009683757 569560461 /nfs/dbraw/zinc/56/04/61/569560461.db2.gz JSNTYWCEZZKZLN-LJQANCHMSA-N -1 3 434.470 1.495 50 0 IDAAHM CCN(CC)S(=O)(=O)c1ccc(C(=O)[N-]n2cnc3c(cnn3C(C)(C)C)c2=O)cc1 ZINC000010250945 569579881 /nfs/dbraw/zinc/57/98/81/569579881.db2.gz RRAOGGNWZDHSBE-UHFFFAOYSA-N -1 3 446.533 1.762 50 0 IDAAHM