smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCCS(=O)(=O)Nc1ccc2n(c1=O)C[C@H]1C[C@@H]2CN(C(=O)Cc2cccs2)C1 ZINC000003841398 291331683 /nfs/dbraw/zinc/33/16/83/291331683.db2.gz YZOWTTRWGOLKJE-LSDHHAIUSA-N 0 0 435.571 2.250 10 0 biogenic IEAERN O=S(=O)(Cc1ccccc1)N[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2n1cc(CC2CCCCC2)nn1 ZINC000005409964 291339186 /nfs/dbraw/zinc/33/91/86/291339186.db2.gz LDNRRVDSHGFVEN-FNAHDJPLSA-N 0 0 446.573 2.228 10 0 biogenic IEAERN O=S(=O)(N[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2n1cc(CC2CCCCC2)nn1)c1cccs1 ZINC000005410012 291339204 /nfs/dbraw/zinc/33/92/04/291339204.db2.gz AYMZKSCOKYNQHZ-RNIPGJKVSA-N 0 0 438.575 2.148 10 0 IEAERN O=C(NCc1ccccc1)N[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2n1cc(COc2ccccc2)nn1 ZINC000004261003 291338269 /nfs/dbraw/zinc/33/82/69/291338269.db2.gz LRMCIYJISDWBPK-FNAHDJPLSA-N 0 0 435.484 2.064 10 0 biogenic IEAERN CC(C)C(=O)N(CCN1CCOCC1)CC(=O)N1N=C(c2ccco2)C[C@H]1c1ccco1 ZINC000035949264 519451932 /nfs/dbraw/zinc/45/19/32/519451932.db2.gz VHEDULGSNPCCEW-IBGZPJMESA-N 0 0 442.516 2.367 10 0 IEAERN CC(=O)NC12C[C@@H]3C[C@H](C1)CC(C(=O)OCc1nnc4n1c1ccccc1c(=O)n4C)(C3)C2 ZINC000022038734 519642902 /nfs/dbraw/zinc/64/29/02/519642902.db2.gz MITOIUDJLLFPTM-NYRSABAFSA-N 0 0 449.511 2.100 10 0 IEAERN CCCn1c2nn(CC(=O)c3ccccc3)c(=O)n2c2cc(C(=O)NC(C)C)ccc2c1=O ZINC000035481524 521640880 /nfs/dbraw/zinc/64/08/80/521640880.db2.gz QMTREUAYHMQXSW-UHFFFAOYSA-N 0 0 447.495 2.242 10 0 IEAERN CCN1CCN(c2nnc(-n3cccc3CN3CCN(c4ccccn4)CC3)s2)CC1 ZINC000021880885 521701674 /nfs/dbraw/zinc/70/16/74/521701674.db2.gz ZVWWLVQOYRZBHF-UHFFFAOYSA-N 0 0 438.605 2.188 10 0 IEAERN CCCN1C(=O)c2c(C(=O)NCc3ccccc3)ncn2C[C@@]1(C)C(=O)NC1CCCC1 ZINC000035427595 521702136 /nfs/dbraw/zinc/70/21/36/521702136.db2.gz OHUGOEQYQGBKDG-DEOSSOPVSA-N 0 0 437.544 2.496 10 0 IEAERN CCN1c2ccccc2/C(=c2\sc3nc(-c4ccccc4OC(C)=O)nn3c2=O)C1=O ZINC000033330781 521730967 /nfs/dbraw/zinc/73/09/67/521730967.db2.gz LAVACRQREPQXDR-ISLYRVAYSA-N 0 0 432.461 2.028 10 0 IEAERN COc1cc(OC)cc(C(=O)N2CCCC[C@H]2CCn2cc(C(=O)NC3CC3)nn2)c1 ZINC000012133810 522846561 /nfs/dbraw/zinc/84/65/61/522846561.db2.gz MBTUARXTTXOMEN-KRWDZBQOSA-N 0 0 427.505 2.273 10 0 IEAERN COCc1nnc(NC(=O)[C@@H]2CC(=O)N(CCc3c[nH]c4ccc(OC)cc34)C2)s1 ZINC000020227849 523252953 /nfs/dbraw/zinc/25/29/53/523252953.db2.gz LRBOTOGGVUGALL-CYBMUJFWSA-N 0 0 429.502 2.204 10 0 IEAERN Cc1ccc(S(=O)(=O)NCCc2nc(-c3ccc4c(c3)nc(C)c(=O)n4C)no2)cc1 ZINC000021884729 525573040 /nfs/dbraw/zinc/57/30/40/525573040.db2.gz QDPBVHUXWCZJCJ-UHFFFAOYSA-N 0 0 439.497 2.121 10 0 IEAERN O=C(NC[C@@H]1CCCO1)c1cccnc1N1CCN(C(=O)NCc2ccccc2F)CC1 ZINC000022644622 526521212 /nfs/dbraw/zinc/52/12/12/526521212.db2.gz VGANORNOTATMGO-SFHVURJKSA-N 0 0 441.507 2.161 10 0 IEAERN Cn1c(CNC(=O)C2CCC2)nc2c1CN(S(=O)(=O)Cc1ccc(Cl)cc1)CC2 ZINC000065284656 527058957 /nfs/dbraw/zinc/05/89/57/527058957.db2.gz GOWXGHXCJNKTJX-UHFFFAOYSA-N 0 0 436.965 2.378 10 0 IEAERN Cn1c2nnc(COC(=O)CCNC(=O)c3ccc(Cl)cc3)n2c2ccccc2c1=O ZINC000022025728 527127246 /nfs/dbraw/zinc/12/72/46/527127246.db2.gz ZRVKKTRPNKGMLG-UHFFFAOYSA-N 0 0 439.859 2.098 10 0 IEAERN Cc1ncc2c(c1CNC(=O)c1cnccn1)CCN(C(=O)[C@@H]1CC(=O)c3ccccc31)C2 ZINC000012454828 527317946 /nfs/dbraw/zinc/31/79/46/527317946.db2.gz WGKFGYAQDKHYRU-HXUWFJFHSA-N 0 0 441.491 2.365 10 0 IEAERN O=C(N[C@@H](CO)Cc1ccccc1)c1ccccc1C(=O)N[C@H](CO)Cc1ccccc1 ZINC000015777038 556550526 /nfs/dbraw/zinc/55/05/26/556550526.db2.gz LFQXGOKQDHBMBT-SZPZYZBQSA-N 0 0 432.520 2.353 10 0 IEAERN CC(=O)N[C@H]1CN(C(=O)OC(C)(C)C)[C@@H]2CO[C@H](c3ccccc3)O[C@H]2[C@@H]1OC(C)=O ZINC000044960052 556684367 /nfs/dbraw/zinc/68/43/67/556684367.db2.gz WSSWCNOMZDCKSM-UTBUEMAESA-N 0 0 434.489 2.156 10 0 in-vitro IEAERN Cc1ccccc1C(=O)N(CCS(=O)(=O)N1CCNCC1)C[C@@H](C)c1ccccc1 ZINC000046140940 556692068 /nfs/dbraw/zinc/69/20/68/556692068.db2.gz XRLUNAPXQRNDEI-HXUWFJFHSA-N 0 0 429.586 2.476 10 0 IEAERN O=C(CCCn1nnc2cc(S(=O)(=O)N3CCCCC3)ccc21)Nc1nccs1 ZINC000085645327 557317177 /nfs/dbraw/zinc/31/71/77/557317177.db2.gz PBJIRAUGRJQZCE-UHFFFAOYSA-N 0 0 434.547 2.481 10 0 IEAERN CCOCCCNS(=O)(=O)c1cc(Br)cc2c1N(C(=O)C1CC1)CC2 ZINC000003959863 562940111 /nfs/dbraw/zinc/94/01/11/562940111.db2.gz IWSHTNFKZAXYPK-UHFFFAOYSA-N 0 0 431.352 2.453 10 0 IEAERN COc1cccc(NC(=O)C2CCN(S(=O)(=O)c3ccc4[nH]c(=O)oc4c3)CC2)c1 ZINC000009688605 562975589 /nfs/dbraw/zinc/97/55/89/562975589.db2.gz AGPQJINAOTVEJD-UHFFFAOYSA-N 0 0 431.470 2.169 10 0 IEAERN C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC5(CC[C@@]43C)OCCO5)[C@@H]1CC[C@]2(O)C1(CO)OCCO1 ZINC000065740410 568794557 /nfs/dbraw/zinc/79/45/57/568794557.db2.gz VLQDGRPHSGYTFH-ZPOOQCFYSA-N 0 0 448.556 2.338 10 0 in-vitro IEAERN O=C(Cn1nc2c(N3CCc4ccccc4C3)nccn2c1=O)Nc1ccc(F)cc1F ZINC000065151574 569111313 /nfs/dbraw/zinc/11/13/13/569111313.db2.gz SEQYPARPBHXYDQ-UHFFFAOYSA-N 0 0 436.422 2.371 10 0 IEAERN Cc1ccc(CN2CCCn3nc(C(=O)NCCC(=O)NCC(C)C)cc3C2=O)cc1 ZINC000037578590 569201528 /nfs/dbraw/zinc/20/15/28/569201528.db2.gz KZOBWCOSWDGAJY-UHFFFAOYSA-N 0 0 425.533 2.130 10 0 IEAERN O=C(CCc1nnc2n1c1ccccc1c(=O)n2Cc1ccc(F)cc1)NC[C@@H]1CCCO1 ZINC000009831313 193898515 /nfs/dbraw/zinc/89/85/15/193898515.db2.gz LLJZHDKRVHAENA-SFHVURJKSA-N 0 0 449.486 2.459 10 0 IEAERN COc1ccc(S(=O)(=O)Nc2cc(C(=O)NC(C)C)ccc2N2CCOCC2)cc1 ZINC000002912058 132258536 /nfs/dbraw/zinc/25/85/36/132258536.db2.gz SRIVMIIMQUCANQ-UHFFFAOYSA-N 0 0 433.530 2.471 10 0 IEAERN Cc1cccc(N2CCN(C(=O)CCc3nnc4n3c3ccccc3c(=O)n4C)CC2)c1C ZINC000009968889 132333091 /nfs/dbraw/zinc/33/30/91/132333091.db2.gz UKTKKGFDSMIQCY-UHFFFAOYSA-N 0 0 444.539 2.479 10 0 IEAERN CC(C)CCn1c2nn(CC(=O)Nc3ccc4c(c3)OCO4)c(=O)n2c2ccccc2c1=O ZINC000035479958 519700366 /nfs/dbraw/zinc/70/03/66/519700366.db2.gz RHYUJTMHLWUXJU-UHFFFAOYSA-N 0 0 449.467 2.224 10 0 IEAERN CCOC(=O)Cn1cnc2c1c(=O)n(Cc1ccccc1F)c(=O)n2-c1ccc(F)cc1 ZINC000034693696 520918065 /nfs/dbraw/zinc/91/80/65/520918065.db2.gz UZTCCCGOWRGAKJ-UHFFFAOYSA-N 0 0 440.406 2.239 10 0 IEAERN COc1cc(OC)cc(C(=O)N2CCCC[C@@H]2CCn2cc(C(=O)NC3CC3)nn2)c1 ZINC000012133806 522846093 /nfs/dbraw/zinc/84/60/93/522846093.db2.gz MBTUARXTTXOMEN-QGZVFWFLSA-N 0 0 427.505 2.273 10 0 IEAERN CN(Cc1cccc(-n2cccn2)c1)C(=O)[C@@H]1CCC(=O)N(CCCN2CCCC2=O)C1 ZINC000012439858 523287710 /nfs/dbraw/zinc/28/77/10/523287710.db2.gz TZVMRBIKKISHJC-HXUWFJFHSA-N 0 0 437.544 2.082 10 0 IEAERN COc1ccc(OCC(=O)N2CCCC[C@@H]2CCn2cc(C(=O)NC3CC3)nn2)cc1 ZINC000020600894 524928808 /nfs/dbraw/zinc/92/88/08/524928808.db2.gz JTABGICCDDJLDD-QGZVFWFLSA-N 0 0 427.505 2.029 10 0 IEAERN CSCC[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O ZINC000033720026 525551012 /nfs/dbraw/zinc/55/10/12/525551012.db2.gz IHIPHJZMMKKLPF-MOPGFXCFSA-N 0 0 429.542 2.247 10 0 IEAERN CSCC[C@H](NC(C)=O)C(=O)NC[C@@H]1Cc2cc(Cl)cc(-c3cnccn3)c2O1 ZINC000012190826 525593620 /nfs/dbraw/zinc/59/36/20/525593620.db2.gz HADUFLSCLLXPCN-RDJZCZTQSA-N 0 0 434.949 2.475 10 0 IEAERN CSCC[C@H](NC(C)=O)C(=O)NC[C@H]1Cc2cc(Cl)cc(-c3cnccn3)c2O1 ZINC000012190827 525593779 /nfs/dbraw/zinc/59/37/79/525593779.db2.gz HADUFLSCLLXPCN-WBVHZDCISA-N 0 0 434.949 2.475 10 0 IEAERN COc1cccc(CNC(=O)C[C@@H](C)S(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)c1 ZINC000020933519 525974931 /nfs/dbraw/zinc/97/49/31/525974931.db2.gz BQVHXZXJEZIFMW-OAHLLOKOSA-N 0 0 430.526 2.473 10 0 IEAERN COc1cccc(CNC(=O)C[C@H](C)S(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)c1 ZINC000020933527 525976553 /nfs/dbraw/zinc/97/65/53/525976553.db2.gz BQVHXZXJEZIFMW-HNNXBMFYSA-N 0 0 430.526 2.473 10 0 IEAERN Cc1ccc2nc(NC(=O)CCNS(=O)(=O)c3ccc4c(c3)oc(=O)n4C)sc2c1 ZINC000020860064 526253633 /nfs/dbraw/zinc/25/36/33/526253633.db2.gz QFYUIADSPORIKW-UHFFFAOYSA-N 0 0 446.510 2.357 10 0 IEAERN O=C(CSc1nc2c(nc[nH]c2=O)n1C[C@@H]1CCCO1)N1CCCc2ccccc21 ZINC000020533668 527056267 /nfs/dbraw/zinc/05/62/67/527056267.db2.gz HRRAIYIXRDANIS-HNNXBMFYSA-N 0 0 425.514 2.370 10 0 IEAERN COc1cc2c(cc1OC)[C@@H](C(=O)NC[C@@H]1CCCO1)[C@@H](c1cccnc1)N(C)C2=O ZINC000004733462 556008814 /nfs/dbraw/zinc/00/88/14/556008814.db2.gz VISRGQHQXVCLDW-IWMITWMQSA-N 0 0 425.485 2.305 10 0 IEAERN Cc1cccc(N(C)C(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)NC(=O)CO4)CC2)c1 ZINC000064921406 556506217 /nfs/dbraw/zinc/50/62/17/556506217.db2.gz PPWKPWYNWWQFFG-UHFFFAOYSA-N 0 0 443.525 2.390 10 0 IEAERN COC(=O)c1c(OC[C@@H]2CCCCO2)cc(=O)n2c1CCN(C(=O)c1cccs1)CC2 ZINC000012036335 557524679 /nfs/dbraw/zinc/52/46/79/557524679.db2.gz FZAODXOOADJOKM-HNNXBMFYSA-N 0 0 446.525 2.343 10 0 IEAERN CCOc1ccc(CN2CCNC(=O)[C@@H]2CC(=O)NCc2ccc3nsnc3c2)cc1 ZINC000012089915 557527707 /nfs/dbraw/zinc/52/77/07/557527707.db2.gz BVAYZLMXPDUROG-FQEVSTJZSA-N 0 0 439.541 2.097 10 0 IEAERN COc1ccc(C[C@H](NC(C)=O)C(=O)N2CCN(C(=O)N(C(C)C)C(C)C)CC2)cc1 ZINC000004897607 562943615 /nfs/dbraw/zinc/94/36/15/562943615.db2.gz OPRFDXSKBHNXKZ-NRFANRHFSA-N 0 0 432.565 2.125 10 0 IEAERN O=C1N[C@@](NS(=O)(=O)c2ccccc2)(C(F)(F)F)C(=O)N1CCc1ccccc1 ZINC000008590587 562951757 /nfs/dbraw/zinc/95/17/57/562951757.db2.gz IOKAAAPSCAYDQM-KRWDZBQOSA-N 0 0 427.404 2.018 10 0 IEAERN COc1cc(OC)cc(C(=O)Nc2nnc(SCC(=O)NC[C@H]3CCCO3)s2)c1 ZINC000009600115 562973828 /nfs/dbraw/zinc/97/38/28/562973828.db2.gz CNMSLADRXCOUAI-GFCCVEGCSA-N 0 0 438.531 2.195 10 0 IEAERN CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)CN(C(C)=O)CC3)cc1 ZINC000095576843 563186110 /nfs/dbraw/zinc/18/61/10/563186110.db2.gz RVHJWWSUVNNBNK-HNNXBMFYSA-N 0 0 438.532 2.415 10 0 IEAERN CC[C@H](C)NC(=O)C1CCN(S(=O)(=O)c2cc(C(=O)N3CCCC3)cs2)CC1 ZINC000085641258 568828676 /nfs/dbraw/zinc/82/86/76/568828676.db2.gz IBPYOIXYVGLAKX-AWEZNQCLSA-N 0 0 427.592 2.300 10 0 IEAERN CCCNC(=O)C1CCC(CNS(=O)(=O)c2ccc3c(c2)N(C(C)=O)CCO3)CC1 ZINC000015943390 568859444 /nfs/dbraw/zinc/85/94/44/568859444.db2.gz GTOKXTXECSEVNV-UHFFFAOYSA-N 0 0 437.562 2.043 10 0 IEAERN CCCCC[C@H](O)/C=C/[C@H]1C(=O)C[C@H](O)[C@H]1C/C=C\CCCC(=O)OC[C@H](O)CO ZINC000583439895 568884297 /nfs/dbraw/zinc/88/42/97/568884297.db2.gz AWSHXGOINMVSGP-XLAOGRSISA-N 0 0 426.550 2.063 10 0 IEAERN COCC(=O)N(Cc1ccco1)Cc1nc(COC)c(Cc2cccc(OC)c2)c(=O)[nH]1 ZINC000096317817 569393581 /nfs/dbraw/zinc/39/35/81/569393581.db2.gz XJWDHIVVRGJXBN-UHFFFAOYSA-N 0 0 441.484 2.284 10 0 IEAERN COc1ccc(-c2cc3c(=O)n(CC(=O)Nc4ccc5c(c4)OCO5)nc(C)n3n2)cc1 ZINC000009287391 569519304 /nfs/dbraw/zinc/51/93/04/569519304.db2.gz CHTWBAKFXOJSKU-UHFFFAOYSA-N 0 0 433.424 2.242 10 0 IEAERN CN(Cc1ccccc1)C(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)NC(=O)CO3)CC1 ZINC000009432343 569534357 /nfs/dbraw/zinc/53/43/57/569534357.db2.gz UPQFYMKORCOZOU-UHFFFAOYSA-N 0 0 443.525 2.077 10 0 IEAERN COc1ccc(CCNc2nc3nc(=O)n(-c4ccc(F)cc4)c(=O)c-3c[nH]2)cc1OC ZINC000102911260 569588254 /nfs/dbraw/zinc/58/82/54/569588254.db2.gz KDHJJEQVBFVICM-UHFFFAOYSA-N 0 0 437.431 2.280 10 0 IEAERN CSCC(=O)N[C@H]1CCN2C(=O)c3cc(-c4ccc5c(c4)OCO5)ccc3NC(=O)[C@H]12 ZINC000008296615 291336488 /nfs/dbraw/zinc/33/64/88/291336488.db2.gz YSHNYXNHIUCQIS-JXFKEZNVSA-N 0 0 439.493 2.097 10 0 IEAERN CCOC(=O)N1CCC(NC(=O)C2CCN(C(=O)N3CCOc4ccccc43)CC2)CC1 ZINC000003007428 132260279 /nfs/dbraw/zinc/26/02/79/132260279.db2.gz ZGMPAUZQHAPGBJ-UHFFFAOYSA-N 0 0 444.532 2.455 10 0 IEAERN CC(C)NC(=S)N1CCC2(CC1)N[C@H](Cc1ccccc1)C(=O)N2C[C@@H]1CCCO1 ZINC000036027060 519718985 /nfs/dbraw/zinc/71/89/85/519718985.db2.gz HQONCMSQNDGBJB-VQTJNVASSA-N 0 0 430.618 2.284 10 0 IEAERN COC(=O)CN1C(=O)[C@]2(c3ccccc3-c3oc(N)nc32)C(C(=O)OC(C)(C)C)=C1C ZINC000020569051 523170764 /nfs/dbraw/zinc/17/07/64/523170764.db2.gz DXVNLMGHRBBFIJ-JOCHJYFZSA-N 0 0 425.441 2.154 10 0 IEAERN Cc1ccc(N2C(=O)N(CC(=O)N3CCCC[C@@H]3C)[C@@H]3CS(=O)(=O)C[C@@H]32)cc1Cl ZINC000020848843 524923676 /nfs/dbraw/zinc/92/36/76/524923676.db2.gz IONDQBWPAOZLBC-QGTPRVQTSA-N 0 0 439.965 2.457 10 0 IEAERN C[C@H]1Cc2ccccc2N1C(=O)CCNS(=O)(=O)c1cc(Br)cnc1N ZINC000020487641 524988642 /nfs/dbraw/zinc/98/86/42/524988642.db2.gz BHUVICUDWQNDLM-NSHDSACASA-N 0 0 439.335 2.073 10 0 IEAERN Cc1noc(C)c1CCNC(=O)C1CCN(c2nnc(N3CCCCC3=O)s2)CC1 ZINC000021028359 526490477 /nfs/dbraw/zinc/49/04/77/526490477.db2.gz VLLZIUHYAJEVQY-UHFFFAOYSA-N 0 0 432.550 2.235 10 0 IEAERN O=C(NCc1ccc2c(c1)OCO2)c1ccc2c(c1)NC(=O)[C@H](N1CCOCC1)S2 ZINC000020724168 526700583 /nfs/dbraw/zinc/70/05/83/526700583.db2.gz TXLNKNSYRPLCBN-OAQYLSRUSA-N 0 0 427.482 2.048 10 0 IEAERN CN1C2=C(C(=O)N(CC(=O)NCc3cccc(F)c3)C2)[C@@H](c2ccc(F)cc2)NC1=O ZINC000034792086 555916224 /nfs/dbraw/zinc/91/62/24/555916224.db2.gz FWALUKDOYSVBMG-HXUWFJFHSA-N 0 0 426.423 2.074 10 0 IEAERN O=C1CN(Cc2cccc(O)c2)C[C@@H](OCc2ccccn2)CN1CC1CCOCC1 ZINC000014543251 556426547 /nfs/dbraw/zinc/42/65/47/556426547.db2.gz SGVBPKNGLCQSQU-HSZRJFAPSA-N 0 0 425.529 2.443 10 0 IEAERN CC(C)C[C@H]1C(=O)N2CCN(Cc3cnn(-c4cccc(Cl)c4)c3)C[C@@H]2C(=O)N1C ZINC000014748120 556442274 /nfs/dbraw/zinc/44/22/74/556442274.db2.gz DGZCBTPDSZNIFG-VQTJNVASSA-N 0 0 429.952 2.425 10 0 IEAERN CC1(C)O[C@H]2OC(COC(=O)c3ccccc3)(COC(=O)c3ccccc3)[C@@H](O)[C@H]2O1 ZINC000034890638 556586109 /nfs/dbraw/zinc/58/61/09/556586109.db2.gz DIPIPCAFIWGEHH-LQWHRVPQSA-N 0 0 428.437 2.308 10 0 in-vitro IEAERN Cc1cc(=O)oc2cc(O[C@@H]3O[C@H]4CO[C@H](c5ccccc5)O[C@@H]4[C@H](O)[C@H]3O)ccc12 ZINC000039937308 556630585 /nfs/dbraw/zinc/63/05/85/556630585.db2.gz KYMNNQAQSAIIPI-ABFUHCQTSA-N 0 0 426.421 2.041 10 0 in-vitro IEAERN O=C(c1ccc([C@@H]2Nc3ccccc3S(=O)(=O)N2)cc1)N1CCN(c2ccccn2)CC1 ZINC000033063246 556818764 /nfs/dbraw/zinc/81/87/64/556818764.db2.gz CBBJGXQTYCPTDV-JOCHJYFZSA-N 0 0 449.536 2.447 10 0 IEAERN O=C(Nc1ccc2c(c1)OCCO2)N1C[C@@H]2C[C@H]1C[C@@H]2NS(=O)(=O)c1ccccc1 ZINC000097086875 556982948 /nfs/dbraw/zinc/98/29/48/556982948.db2.gz HMGPMZIISHSDMT-ZVZYQTTQSA-N 0 0 429.498 2.431 10 0 IEAERN COc1cc2c(cc1OC)[C@@H](C(=O)NC[C@H]1CCCO1)[C@@H](c1cccnc1)N(C)C2=O ZINC000020113781 556986825 /nfs/dbraw/zinc/98/68/25/556986825.db2.gz VISRGQHQXVCLDW-IPHXSNPTSA-N 0 0 425.485 2.305 10 0 IEAERN COc1ccc(Cl)cc1NC(=O)COC(=O)[C@@H](C)N1C(=O)[C@H]2[C@@H]3CC[C@@H](C3)[C@@H]2C1=O ZINC000020312480 557007791 /nfs/dbraw/zinc/00/77/91/557007791.db2.gz GPYWZWZCCUUMRU-KWHKUSOOSA-N 0 0 434.876 2.250 10 0 IEAERN CNc1c(N)cnc2cc(I)cc(I)c21 ZINC000584882304 557194261 /nfs/dbraw/zinc/19/42/61/557194261.db2.gz AWKPZYLHLFLYKZ-UHFFFAOYSA-N 0 0 425.011 2.490 10 0 IEAERN CCCc1c(OCCCCc2nnn(CCCCc3nn[nH]n3)n2)ccc(C(C)=O)c1O ZINC000003919415 562939276 /nfs/dbraw/zinc/93/92/76/562939276.db2.gz LTMJMFMIOHHHIQ-UHFFFAOYSA-N 0 0 442.524 2.472 10 0 IEAERN Cc1cccc(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)NC(=O)CO4)CC2)c1 ZINC000015941713 563019486 /nfs/dbraw/zinc/01/94/86/563019486.db2.gz GGZYQZARFUFLQZ-UHFFFAOYSA-N 0 0 429.498 2.365 10 0 IEAERN CCOc1ccc(NC(=O)CN(C)C(=O)Cn2c(=O)cnc3ccccc32)cc1OCC ZINC000020923777 563025222 /nfs/dbraw/zinc/02/52/22/563025222.db2.gz GKURGXWVNJYEOE-UHFFFAOYSA-N 0 0 438.484 2.291 10 0 IEAERN COc1ccc(S(=O)(=O)NC[C@@H](c2ccc3c(c2)OCO3)N2CCOCC2)cc1C ZINC000022851196 563025683 /nfs/dbraw/zinc/02/56/83/563025683.db2.gz JCTPBAPKNZXYDE-SFHVURJKSA-N 0 0 434.514 2.084 10 0 IEAERN O=C(c1cccs1)N1CCC[C@@H]1C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1 ZINC000025777177 563027634 /nfs/dbraw/zinc/02/76/34/563027634.db2.gz DJENSPGRWNVBEI-QGZVFWFLSA-N 0 0 427.526 2.426 10 0 IEAERN COC(=O)c1ccc(C(=O)N2CCC[C@@H](N3CCN(c4ccc(F)cc4)CC3)C2)nc1 ZINC000055357768 563142557 /nfs/dbraw/zinc/14/25/57/563142557.db2.gz QXAUWRYEKXQCBX-HXUWFJFHSA-N 0 0 426.492 2.434 10 0 IEAERN Cn1c2[nH]c(S[C@@H](C(=O)c3ccccc3)[C@H](O)c3ccccc3)nc2c(=O)n(C)c1=O ZINC000000639413 568880077 /nfs/dbraw/zinc/88/00/77/568880077.db2.gz APNUNSPGGUIIAQ-SJLPKXTDSA-N 0 0 436.493 2.038 10 0 IEAERN O=C(c1nn(-c2ccccc2F)c(=O)n(Cc2cccc(Cl)c2)c1=O)N1CCCC1 ZINC000036085305 568948014 /nfs/dbraw/zinc/94/80/14/568948014.db2.gz DBUXTXMPGJQZBD-UHFFFAOYSA-N 0 0 428.851 2.471 10 0 IEAERN CC[C@@]1(N2CCN(C(=O)c3cccc(C(F)(F)F)c3)CC2)CCN(S(C)(=O)=O)C1 ZINC000065292136 569130550 /nfs/dbraw/zinc/13/05/50/569130550.db2.gz JJBQFVIDBMRCBI-GOSISDBHSA-N 0 0 433.496 2.277 10 0 IEAERN O=C(NCc1ccccc1)[C@H]1C(=O)C(=O)N(C2CCCCC2)[C@H]1C(=O)NCc1ccccc1 ZINC000105918486 569258721 /nfs/dbraw/zinc/25/87/21/569258721.db2.gz JYOPUXQIGMDDNI-FGZHOGPDSA-N 0 0 447.535 2.348 10 0 IEAERN CC(=O)N1CCC(C(=O)N[C@H]2CCN3C(=O)N(c4ccc(C(C)C)cc4)C(=O)[C@@H]3C2)CC1 ZINC000003840336 291330263 /nfs/dbraw/zinc/33/02/63/291330263.db2.gz NBFXHYIIOSKYSN-FPOVZHCZSA-N 0 0 440.544 2.484 10 0 IEAERN O=C(COc1ccccc1)N1CCN2C(=O)c3cc(Br)ccc3NC(=O)[C@H]2C1 ZINC000005396343 291338892 /nfs/dbraw/zinc/33/88/92/291338892.db2.gz WYMXUYVVOMATPG-QGZVFWFLSA-N 0 0 444.285 2.133 10 0 biogenic IEAERN CC(C)Cn1c2nn(CC(=O)Nc3cc(F)ccc3F)c(=O)n2c2ccccc2c1=O ZINC000035479940 519489835 /nfs/dbraw/zinc/48/98/35/519489835.db2.gz VJABLAFXAIWDBZ-UHFFFAOYSA-N 0 0 427.411 2.384 10 0 IEAERN CC(C)NC(=S)N1CCC2(CC1)N[C@H](Cc1ccccc1)C(=O)N2C[C@H]1CCCO1 ZINC000036027062 519718984 /nfs/dbraw/zinc/71/89/84/519718984.db2.gz HQONCMSQNDGBJB-WOJBJXKFSA-N 0 0 430.618 2.284 10 0 IEAERN CCOC(=O)CC[C@@H]1C(=O)[C@](C)(C(=O)OCC)CC[C@H]1C(C(=O)OCC)C(=O)OCC ZINC000012366765 520705845 /nfs/dbraw/zinc/70/58/45/520705845.db2.gz BBBRLCRYJYFPQF-ZCCHDVMBSA-N 0 0 442.505 2.237 10 0 IEAERN CCC(=O)N1CCC2(CC1)OC[C@H](C(=O)NCC(C)C)N2C(=O)c1cccc(OC)c1 ZINC000035990019 521094546 /nfs/dbraw/zinc/09/45/46/521094546.db2.gz HFOAOWATIALANN-LJQANCHMSA-N 0 0 431.533 2.037 10 0 IEAERN CN(C)S(=O)(=O)c1ccc(NC(=O)N2CCN(C(=O)c3ccccc3F)CC2)s1 ZINC000033121427 521986509 /nfs/dbraw/zinc/98/65/09/521986509.db2.gz NOUNFFLAWIAMMQ-UHFFFAOYSA-N 0 0 440.522 2.127 10 0 IEAERN CN(CC(=O)N1CCc2ccccc2C1)S(=O)(=O)c1ccc2c(c1)CCCC(=O)N2 ZINC000021532148 522449981 /nfs/dbraw/zinc/44/99/81/522449981.db2.gz JVCNCPNGUMNOMB-UHFFFAOYSA-N 0 0 427.526 2.167 10 0 IEAERN COc1ccc(CN2CCNC(=O)[C@@H]2CC(=O)NCCCc2ccccc2)cc1OC ZINC000012716185 524034094 /nfs/dbraw/zinc/03/40/94/524034094.db2.gz ZJJHVFPBXIWHHB-FQEVSTJZSA-N 0 0 425.529 2.143 10 0 IEAERN Cc1ccc(N2C(=O)N(CC(=O)N3CCCC[C@@H]3C)[C@H]3CS(=O)(=O)C[C@@H]32)cc1Cl ZINC000020848849 524923844 /nfs/dbraw/zinc/92/38/44/524923844.db2.gz IONDQBWPAOZLBC-WBAXXEDZSA-N 0 0 439.965 2.457 10 0 IEAERN Cc1ccc(N2C(=O)N(CC(=O)N3CCC(C)CC3)[C@H]3CS(=O)(=O)C[C@H]32)cc1Cl ZINC000020848712 524924015 /nfs/dbraw/zinc/92/40/15/524924015.db2.gz AVXGPUGXTFBQJK-ZWKOTPCHSA-N 0 0 439.965 2.315 10 0 IEAERN Cc1ccc(NC(=O)CCNS(=O)(=O)c2ccc3[nH]c(=O)ccc3c2)cc1N(C)C ZINC000020530434 525036727 /nfs/dbraw/zinc/03/67/27/525036727.db2.gz NZEKYEZRGPVDPD-UHFFFAOYSA-N 0 0 428.514 2.210 10 0 IEAERN COc1cccc(C(=O)NCCn2cc(C(=O)N[C@H](C)c3cccs3)nn2)c1OC ZINC000012453683 525818360 /nfs/dbraw/zinc/81/83/60/525818360.db2.gz NCTIPCUOLDCCJU-CYBMUJFWSA-N 0 0 429.502 2.278 10 0 IEAERN COc1cccc(C(=O)NCCn2cc(C(=O)N[C@@H](C)c3cccs3)nn2)c1OC ZINC000012453681 525819404 /nfs/dbraw/zinc/81/94/04/525819404.db2.gz NCTIPCUOLDCCJU-ZDUSSCGKSA-N 0 0 429.502 2.278 10 0 IEAERN Cc1cc(=O)oc2cc(O[C@@H]3O[C@H]4CO[C@H](c5ccccc5)O[C@@H]4[C@H](O)[C@@H]3O)ccc12 ZINC000035645408 526150194 /nfs/dbraw/zinc/15/01/94/526150194.db2.gz KYMNNQAQSAIIPI-SJZPESEZSA-N 0 0 426.421 2.041 10 0 in-vitro IEAERN Cc1nc(-c2cc(S(=O)(=O)NC[C@@H]3CCCO3)cn2C)sc1C(=O)N1CCCC1 ZINC000035528103 526562171 /nfs/dbraw/zinc/56/21/71/526562171.db2.gz MXQDKYBYQARGBG-AWEZNQCLSA-N 0 0 438.575 2.150 10 0 IEAERN O=C([O-])Cn1c(=O)n(CCC[N@@H+]2CCc3ccccc3C2)c(=O)c2cc(Cl)ccc21 ZINC000073659186 527640729 /nfs/dbraw/zinc/64/07/29/527640729.db2.gz XYHBXFYZOPJAGC-UHFFFAOYSA-N 0 0 427.888 2.350 10 0 IEAERN CCOc1nc2ccccc2nc1C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000045967176 557557237 /nfs/dbraw/zinc/55/72/37/557557237.db2.gz XYRQWPBBSQHHBC-UHFFFAOYSA-N 0 0 442.497 2.302 10 0 IEAERN COc1ccc(NC(=O)CN(C)S(=O)(=O)c2ccc3c(c2)OCCO3)c2ncccc12 ZINC000001365200 562921389 /nfs/dbraw/zinc/92/13/89/562921389.db2.gz ZIMNQOYASPWZSG-UHFFFAOYSA-N 0 0 443.481 2.274 10 0 IEAERN Cc1cccc(C(=O)OCC(=O)NCCNC(=O)COC(=O)c2cccc(C)c2C)c1C ZINC000015952023 563020312 /nfs/dbraw/zinc/02/03/12/563020312.db2.gz ICBYHFLDDMNODW-UHFFFAOYSA-N 0 0 440.496 2.166 10 0 IEAERN O=c1[nH]c2c(c3ccccc13)Cc1cc(S(=O)(=O)NCCCN3CCOCC3)ccc1-2 ZINC000028467935 563055363 /nfs/dbraw/zinc/05/53/63/563055363.db2.gz LTZVLHHIAUKGBP-UHFFFAOYSA-N 0 0 439.537 2.100 10 0 investigational IEAERN Cn1c2[nH]c(S[C@H](C(=O)c3ccccc3)[C@H](O)c3ccccc3)nc2c(=O)n(C)c1=O ZINC000000639407 568880144 /nfs/dbraw/zinc/88/01/44/568880144.db2.gz APNUNSPGGUIIAQ-AEFFLSMTSA-N 0 0 436.493 2.038 10 0 IEAERN CCCCC[C@H](O)/C=C/[C@H]1C(=O)C[C@H](O)[C@H]1C/C=C\CCCC(=O)OC[C@@H](O)CO ZINC000027639305 569286179 /nfs/dbraw/zinc/28/61/79/569286179.db2.gz AWSHXGOINMVSGP-PKONJUEXSA-N 0 0 426.550 2.063 10 0 IEAERN COc1ccc(CNC(=O)C[C@@H]2[C@H](O)CC[C@@H]3[C@](C)(CO)[C@H](O)CC[C@@]23C)cc1OC ZINC000004236984 291335529 /nfs/dbraw/zinc/33/55/29/291335529.db2.gz OEGHCUCVAPIZHD-LDXZQGGJSA-N 0 0 435.561 2.257 10 0 IEAERN CCN1CCN(S(=O)(=O)c2cc(-c3cnn4c3nc(C)cc4C)ccc2OC)CC1 ZINC000096915617 521690495 /nfs/dbraw/zinc/69/04/95/521690495.db2.gz PTGNRCCJBZMFSV-UHFFFAOYSA-N 0 0 429.546 2.348 10 0 IEAERN CCCN1C(=O)c2c(C(=O)NCc3ccccc3)ncn2C[C@]1(C)C(=O)NC1CCCC1 ZINC000035427597 521702357 /nfs/dbraw/zinc/70/23/57/521702357.db2.gz OHUGOEQYQGBKDG-XMMPIXPASA-N 0 0 437.544 2.496 10 0 IEAERN COC(=O)C1=C(N)N(C)c2ccccc2[C@@]12C(=O)OC(C)=C2C(=O)OCc1ccccc1 ZINC000020569088 522893075 /nfs/dbraw/zinc/89/30/75/522893075.db2.gz AXWUHMXPAJYKBK-DEOSSOPVSA-N 0 0 434.448 2.292 10 0 IEAERN COCCNC(=O)CNC(=S)N(Cc1cc(OC)c(OC)c(OC)c1)C1CCCC1 ZINC000020679809 523897215 /nfs/dbraw/zinc/89/72/15/523897215.db2.gz JEERXCFFBCLBFW-UHFFFAOYSA-N 0 0 439.578 2.094 10 0 IEAERN COCCNC(=O)c1ccc(CSc2nc(COC)cc(N3CCN(C)CC3)n2)cc1 ZINC000036058244 523922861 /nfs/dbraw/zinc/92/28/61/523922861.db2.gz ZEBKPVVNWZQJBM-UHFFFAOYSA-N 0 0 445.589 2.043 10 0 IEAERN COCCNC(=O)c1cn(C2CCN(C(=O)c3cccc(C(F)(F)F)c3)CC2)nn1 ZINC000020536938 523928238 /nfs/dbraw/zinc/92/82/38/523928238.db2.gz MFERDKSXDNLTOH-UHFFFAOYSA-N 0 0 425.411 2.150 10 0 IEAERN Cc1ccc(Cl)cc1-n1nnnc1SCC(=O)Nc1ccc(S(N)(=O)=O)cc1 ZINC000012293219 524721736 /nfs/dbraw/zinc/72/17/36/524721736.db2.gz DHMQUIDDPVAHKX-UHFFFAOYSA-N 0 0 438.922 2.002 10 0 IEAERN COc1ccc(OC)c([C@@H]2CN(C(=S)NC3CC3)C[C@H]2C(=O)NCc2ccccn2)c1 ZINC000036060734 524898493 /nfs/dbraw/zinc/89/84/93/524898493.db2.gz FVEKUKMXQMAPNO-VQTJNVASSA-N 0 0 440.569 2.468 10 0 IEAERN Cc1noc(C)c1S(=O)(=O)N1CCC(C)(C(=O)NCc2ccc3c(c2)OCO3)CC1 ZINC000035531373 526548845 /nfs/dbraw/zinc/54/88/45/526548845.db2.gz QTVJMMITBURKFL-UHFFFAOYSA-N 0 0 435.502 2.127 10 0 IEAERN O=C(N[C@@H](CO)Cc1ccccc1)c1ccccc1C(=O)N[C@@H](CO)Cc1ccccc1 ZINC000003199486 555897431 /nfs/dbraw/zinc/89/74/31/555897431.db2.gz LFQXGOKQDHBMBT-FGZHOGPDSA-N 0 0 432.520 2.353 10 0 IEAERN COCC(=O)Nc1cc2nc(C3CCC3)n(C)c2c(C(=O)N2CCC[C@H]2C(=O)OC)c1 ZINC000011912114 556375250 /nfs/dbraw/zinc/37/52/50/556375250.db2.gz MMJVUWZKTLAIGT-KRWDZBQOSA-N 0 0 428.489 2.203 10 0 IEAERN O=C1CN(Cc2cccc(O)c2)C[C@H](OCc2ccccn2)CN1CC1CCOCC1 ZINC000014543252 556426395 /nfs/dbraw/zinc/42/63/95/556426395.db2.gz SGVBPKNGLCQSQU-QHCPKHFHSA-N 0 0 425.529 2.443 10 0 IEAERN CSCC[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(N)=O ZINC000033720028 556566993 /nfs/dbraw/zinc/56/69/93/556566993.db2.gz IHIPHJZMMKKLPF-RTBURBONSA-N 0 0 429.542 2.247 10 0 IEAERN CC(=O)N[C@H]1CN(C(=O)OC(C)(C)C)[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@@H]1OC(C)=O ZINC000077269467 556998199 /nfs/dbraw/zinc/99/81/99/556998199.db2.gz WSSWCNOMZDCKSM-OMQSBVIBSA-N 0 0 434.489 2.156 10 0 in-vitro IEAERN COc1ccc2c(c1OC)[C@@]13CC[N@H+](C)[C@@]14C[C@@H]2O[C@]4(OC)[C@@H](OC)[C@@H](OC(C)=O)C3 ZINC000096023774 557294178 /nfs/dbraw/zinc/29/41/78/557294178.db2.gz SCWUZSBREAMJGL-GMNINMNUSA-N 0 0 433.501 2.184 10 0 biogenic IEAERN COc1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)Nc2nnc(-c3cccnc3)s2)cc1 ZINC000003188913 562932646 /nfs/dbraw/zinc/93/26/46/562932646.db2.gz PFMPCZHIFGMHGH-MRXNPFEDSA-N 0 0 445.526 2.401 10 0 IEAERN C[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ccc(N(C)C)cc1 ZINC000003332160 562934368 /nfs/dbraw/zinc/93/43/68/562934368.db2.gz LOUWNJTUZOMICB-CYBMUJFWSA-N 0 0 439.921 2.255 10 0 IEAERN CCOC(=O)N1CCN(C(=O)c2ccc(CNS(=O)(=O)c3ccc(C)cc3)cc2)CC1 ZINC000003957662 562939981 /nfs/dbraw/zinc/93/99/81/562939981.db2.gz JJAQXWFXURRJFN-UHFFFAOYSA-N 0 0 445.541 2.388 10 0 IEAERN CCC(=O)N1CCc2cc(S(=O)(=O)NCCC(=O)N3CCc4ccccc4C3)ccc21 ZINC000004034600 562940890 /nfs/dbraw/zinc/94/08/90/562940890.db2.gz QLXFCVKKMQTOAJ-UHFFFAOYSA-N 0 0 441.553 2.239 10 0 IEAERN O=C(OCc1ccccc1)N1CCNCCN(C(=O)OCc2ccccc2)CCNCC1 ZINC000005923313 562945407 /nfs/dbraw/zinc/94/54/07/562945407.db2.gz XLXMYMNBHSMTEB-UHFFFAOYSA-N 0 0 440.544 2.457 10 0 IEAERN CCN(CCCNC(=O)C1CCN(S(=O)(=O)c2c[nH]cn2)CC1)c1cccc(C)c1 ZINC000006493453 562946879 /nfs/dbraw/zinc/94/68/79/562946879.db2.gz ZUUJTNWCWKDGMY-UHFFFAOYSA-N 0 0 433.578 2.152 10 0 IEAERN CCC(C)(C)NC(=O)[C@H](c1cccnc1)N(CCOC)C(=O)Cn1nnc2ccccc21 ZINC000006547915 562947268 /nfs/dbraw/zinc/94/72/68/562947268.db2.gz CYMMKSIBFVNHHV-NRFANRHFSA-N 0 0 438.532 2.347 10 0 IEAERN O=C(NCCCN1CCOCC1)c1ncoc1-c1ccccc1C(=O)N1CCCCC1 ZINC000065079954 569101228 /nfs/dbraw/zinc/10/12/28/569101228.db2.gz MKIKHHVSFKBXEX-UHFFFAOYSA-N 0 0 426.517 2.420 10 0 IEAERN Cc1ccc(NS(=O)(=O)c2ccccc2)c(=O)n1CC(=O)NCc1ccc(F)cc1 ZINC000065212442 569116780 /nfs/dbraw/zinc/11/67/80/569116780.db2.gz ITFCECVMMUJZEU-UHFFFAOYSA-N 0 0 429.473 2.413 10 0 IEAERN Cc1ccc(Cn2c3nn(CCOc4ccc(F)cc4)c(=O)n3c3cn(C)nc3c2=O)cc1 ZINC000065305653 569133232 /nfs/dbraw/zinc/13/32/32/569133232.db2.gz HIPKCEQPUIFPER-UHFFFAOYSA-N 0 0 448.458 2.119 10 0 IEAERN Cc1ccc(N2C(=O)N(CC(=O)N3CCCC[C@@H]3C)[C@@H]3CS(=O)(=O)C[C@H]32)cc1Cl ZINC000036999025 569139501 /nfs/dbraw/zinc/13/95/01/569139501.db2.gz IONDQBWPAOZLBC-BMGDILEWSA-N 0 0 439.965 2.457 10 0 IEAERN CO[C@H]1O[C@@H]2CO[C@H](c3ccccc3)O[C@H]2[C@@H](OC(C)=O)[C@H]1NC(=O)c1ccccc1 ZINC000048547017 569258355 /nfs/dbraw/zinc/25/83/55/569258355.db2.gz MNUGDOQTEFDKKG-NFOZHWPDSA-N 0 0 427.453 2.202 10 0 IEAERN O=C(NCc1ccccc1)[C@@H]1C(=O)C(=O)N(C2CCCCC2)[C@@H]1C(=O)NCc1ccccc1 ZINC000105918499 569258713 /nfs/dbraw/zinc/25/87/13/569258713.db2.gz JYOPUXQIGMDDNI-VXKWHMMOSA-N 0 0 447.535 2.348 10 0 IEAERN COc1cc(-c2nnc(NC(=O)CSc3nnc(N)s3)s2)cc(OC)c1OC ZINC000009475179 569539090 /nfs/dbraw/zinc/53/90/90/569539090.db2.gz UASNIRYJURBBMB-UHFFFAOYSA-N 0 0 440.532 2.395 10 0 IEAERN O=C(CCc1nnc2n1c1ccccc1c(=O)n2Cc1ccccc1)NC[C@H]1CCCO1 ZINC000009831247 193898691 /nfs/dbraw/zinc/89/86/91/193898691.db2.gz AQWBCWCLKGLNQC-GOSISDBHSA-N 0 0 431.496 2.320 10 0 IEAERN COCCn1cc(C(=O)N2CCN(c3ccccn3)CC2)c2c3ccccc3n(C)c2c1=O ZINC000004788793 132274268 /nfs/dbraw/zinc/27/42/68/132274268.db2.gz ZOBVSSMRWZDMMV-UHFFFAOYSA-N 0 0 445.523 2.497 10 0 IEAERN CC1CCN(c2nnc(C(=O)N3CCN(C(=O)[C@H]4CCCO4)CC3)c3ccccc32)CC1 ZINC000034838005 521050029 /nfs/dbraw/zinc/05/00/29/521050029.db2.gz YTUHRWSZCMRLIL-HXUWFJFHSA-N 0 0 437.544 2.330 10 0 IEAERN CCOC(=O)c1[nH]c(C)c(C(=O)CN(CCN2CCOCC2)C(=O)C2CCCC2)c1C ZINC000036000945 521360342 /nfs/dbraw/zinc/36/03/42/521360342.db2.gz BDBSRLLWXGXESS-UHFFFAOYSA-N 0 0 433.549 2.342 10 0 IEAERN COCc1ccc(C(=O)N2CCOc3ccc(CN4CCN(C(C)=O)CC4)cc3C2)o1 ZINC000020455327 522951301 /nfs/dbraw/zinc/95/13/01/522951301.db2.gz CRXWKXFPFDOEPX-UHFFFAOYSA-N 0 0 427.501 2.125 10 0 IEAERN COc1ccc(CN2CCNC(=O)[C@@H]2CC(=O)NCCn2ccc3ccccc32)c(F)c1 ZINC000012431748 524034660 /nfs/dbraw/zinc/03/46/60/524034660.db2.gz NWFZKAYGTHRESR-QFIPXVFZSA-N 0 0 438.503 2.296 10 0 IEAERN O=C(NCc1ccc2c(c1)OCO2)c1ccc2c(c1)NC(=O)[C@@H](N1CCOCC1)S2 ZINC000020724164 526699981 /nfs/dbraw/zinc/69/99/81/526699981.db2.gz TXLNKNSYRPLCBN-NRFANRHFSA-N 0 0 427.482 2.048 10 0 IEAERN COc1cc2c(cc1OC)[C@@H](C(=O)NC[C@@H]1CCCO1)[C@H](c1cccnc1)N(C)C2=O ZINC000004733465 556008867 /nfs/dbraw/zinc/00/88/67/556008867.db2.gz VISRGQHQXVCLDW-RVHYNSKXSA-N 0 0 425.485 2.305 10 0 IEAERN COc1ccc(C2=NC(C(F)(F)F)(C(F)(F)F)c3c(=O)n(C)c(=O)n(C)c3N2)cc1 ZINC000008445398 556179677 /nfs/dbraw/zinc/17/96/77/556179677.db2.gz KPQHZFZMVUHVBO-UHFFFAOYSA-N 0 0 436.312 2.285 10 0 IEAERN COc1ccccc1Cn1c(=O)c2cccnc2n(CC(=O)Nc2ccc(F)cc2)c1=O ZINC000009831032 556312328 /nfs/dbraw/zinc/31/23/28/556312328.db2.gz SMIUNLGMWNLMJA-UHFFFAOYSA-N 0 0 434.427 2.393 10 0 IEAERN COc1ccccc1/C=c1/sc2nc(-c3cc(OC)c(OC)c(OC)c3)nn2c1=O ZINC000033621107 556566523 /nfs/dbraw/zinc/56/65/23/556566523.db2.gz KYKDFMAWENIXBT-GZTJUZNOSA-N 0 0 425.466 2.400 10 0 IEAERN CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@H]1C/C=C\CCCC(=O)OC[C@H](O)CO ZINC000622788423 556744792 /nfs/dbraw/zinc/74/47/92/556744792.db2.gz RJXVYMMSQBYEHN-ZTVOXXPPSA-N 0 0 426.550 2.063 10 0 IEAERN CCN(CC)c1cc2c(cc1NC(=O)c1ccc(O)c(OC)c1)n(C)c(=O)c(=O)n2C ZINC000064526466 556824498 /nfs/dbraw/zinc/82/44/98/556824498.db2.gz MXGDYMFGBFGUMP-UHFFFAOYSA-N 0 0 426.473 2.050 10 0 IEAERN Cc1c(CC(=O)Nc2ccc(Br)cc2C)c2c(n1C)n(C)c(=O)n(C)c2=O ZINC000033129318 556868411 /nfs/dbraw/zinc/86/84/11/556868411.db2.gz YKFVRHWYJORNKM-UHFFFAOYSA-N 0 0 433.306 2.136 10 0 IEAERN CCC(=O)N1CCc2cc(S(=O)(=O)N[C@H](C(=O)NCc3ccco3)C(C)C)ccc21 ZINC000020234402 556874979 /nfs/dbraw/zinc/87/49/79/556874979.db2.gz UEQKCLYFIJUDME-FQEVSTJZSA-N 0 0 433.530 2.198 10 0 IEAERN Cc1cccc(-c2ncc(CN3C[C@H](O)[C@@H](N4CCN(c5ccccn5)CC4)C3)cn2)c1 ZINC000019770928 556912774 /nfs/dbraw/zinc/91/27/74/556912774.db2.gz QPDITPMWPJINES-GOTSBHOMSA-N 0 0 430.556 2.214 10 0 IEAERN COC(=O)CN1C(=O)[C@]2(c3ccccc3-c3oc(N)nc32)c2c1c1ccccc1oc2=O ZINC000020220532 557000469 /nfs/dbraw/zinc/00/04/69/557000469.db2.gz XGFAMAKRHQETKT-HSZRJFAPSA-N 0 0 429.388 2.198 10 0 IEAERN CCCn1c2ccccc2nc(N2CCC(NC(=O)NCCC(=O)OCC)CC2)c1=O ZINC000033290627 557068855 /nfs/dbraw/zinc/06/88/55/557068855.db2.gz FIGYDDHCUMSXSH-UHFFFAOYSA-N 0 0 429.521 2.028 10 0 IEAERN CCCCNC(=O)CCS(=O)(=O)c1cc(Br)cc2c1N(C(C)=O)CC2 ZINC000002496475 557243271 /nfs/dbraw/zinc/24/32/71/557243271.db2.gz OEUSNRBPZKJGHY-UHFFFAOYSA-N 0 0 431.352 2.438 10 0 IEAERN CCC(=O)N1CCc2cc(S(=O)(=O)CCC(=O)NCc3ccc4c(c3)OCO4)ccc21 ZINC000004034710 562940859 /nfs/dbraw/zinc/94/08/59/562940859.db2.gz JQZXZKZCVIXVHW-UHFFFAOYSA-N 0 0 444.509 2.195 10 0 IEAERN COc1ccc(N(CC(=O)NCc2ccco2)S(=O)(=O)c2c(C)nn(C)c2C)cc1 ZINC000006578154 562948042 /nfs/dbraw/zinc/94/80/42/562948042.db2.gz QJHBSOWKMXVKIX-UHFFFAOYSA-N 0 0 432.502 2.150 10 0 IEAERN COc1ccc(S(=O)(=O)NC[C@H](c2ccc3c(c2)OCO3)N2CCOCC2)cc1C ZINC000022851194 563025729 /nfs/dbraw/zinc/02/57/29/563025729.db2.gz JCTPBAPKNZXYDE-GOSISDBHSA-N 0 0 434.514 2.084 10 0 IEAERN CN(CCc1noc(COc2ccccc2)n1)S(=O)(=O)c1ccc2c(c1)OCCO2 ZINC000064841547 568970404 /nfs/dbraw/zinc/97/04/04/568970404.db2.gz BYFMFBIGOBMDLM-UHFFFAOYSA-N 0 0 431.470 2.283 10 0 IEAERN CC(C)Cn1c2cnccc2nc(N2CCN(C(=O)COc3ccc(F)cc3)CC2)c1=O ZINC000065292806 569130885 /nfs/dbraw/zinc/13/08/85/569130885.db2.gz PUKPGMQXXXBXGG-UHFFFAOYSA-N 0 0 439.491 2.314 10 0 IEAERN Cn1c2ccc(S(=O)(=O)N[C@H](Cc3ccccc3)C(=O)NC3CCCC3)cc2oc1=O ZINC000020284594 569587070 /nfs/dbraw/zinc/58/70/70/569587070.db2.gz DZRINWJPYMCYIS-GOSISDBHSA-N 0 0 443.525 2.080 10 0 IEAERN COCCCNC(=O)c1cnc2ccc(S(=O)(=O)N3CCc4ccccc43)cc2c1O ZINC000006296495 193896660 /nfs/dbraw/zinc/89/66/60/193896660.db2.gz UZBLRFNGCPWRRD-UHFFFAOYSA-N 0 0 441.509 2.046 10 0 IEAERN O=C(CCc1nnc2n1c1ccccc1c(=O)n2Cc1ccccc1)NC[C@@H]1CCCO1 ZINC000009831246 193898449 /nfs/dbraw/zinc/89/84/49/193898449.db2.gz AQWBCWCLKGLNQC-SFHVURJKSA-N 0 0 431.496 2.320 10 0 IEAERN COc1cccc2c1cc1c(=O)n(CC(=O)N3CCN(c4ccccc4F)CC3)nc(C)n12 ZINC000008605236 132287231 /nfs/dbraw/zinc/28/72/31/132287231.db2.gz JNUXSSAXZFRIPJ-UHFFFAOYSA-N 0 0 449.486 2.454 10 0 IEAERN CC(=O)N1c2ccc(S(=O)(=O)N3CCCCC3)cc2C[C@H]1C(=O)Nc1cc(C)on1 ZINC000021023094 519639327 /nfs/dbraw/zinc/63/93/27/519639327.db2.gz OFQZDTUCJJGAJU-SFHVURJKSA-N 0 0 432.502 2.074 10 0 IEAERN CC(C)NC(=S)N1CCC2(CC1)N[C@@H](Cc1ccccc1)C(=O)N2C[C@H]1CCCO1 ZINC000036027063 519718753 /nfs/dbraw/zinc/71/87/53/519718753.db2.gz HQONCMSQNDGBJB-UXHICEINSA-N 0 0 430.618 2.284 10 0 IEAERN COC(=O)c1c(OC2CCCC2)cc(=O)n2c1CCN(C(=O)CCc1cccnc1)CC2 ZINC000012243561 521775403 /nfs/dbraw/zinc/77/54/03/521775403.db2.gz OKLNOGURKMIXKT-UHFFFAOYSA-N 0 0 439.512 2.369 10 0 IEAERN COc1ccc(CCNC(=O)CCN(C[C@H]2CCCO2)C(=O)c2cc(C)on2)cc1OC ZINC000034922488 523955042 /nfs/dbraw/zinc/95/50/42/523955042.db2.gz KRMMTLFFQYFSOT-GOSISDBHSA-N 0 0 445.516 2.370 10 0 IEAERN CCc1ccc(NC(=O)CN(C)S(=O)(=O)c2cc(Br)cnc2N)cc1 ZINC000020484288 523971949 /nfs/dbraw/zinc/97/19/49/523971949.db2.gz DWTLNLNUBMSHIV-UHFFFAOYSA-N 0 0 427.324 2.248 10 0 IEAERN COc1ccccc1[C@@]1(N2C[C@H](O)C[C@H]2C(=O)N(C)C)C(=O)Nc2ccc(Cl)cc21 ZINC000091351550 524766448 /nfs/dbraw/zinc/76/64/48/524766448.db2.gz WRNVMCWBWWYGLM-GHNFSYLKSA-N 0 0 429.904 2.068 10 0 IEAERN COc1ccc(OC)c(S(=O)(=O)N2CCN=C2N2CCN(c3ccccc3F)CC2)c1 ZINC000035483327 524876939 /nfs/dbraw/zinc/87/69/39/524876939.db2.gz MZGKXXXJPXUEBK-UHFFFAOYSA-N 0 0 448.520 2.025 10 0 IEAERN COc1ccc(S(=O)(=O)Nc2ccc(C(=O)N3CCC[C@@H]3C(=O)NC3CC3)cc2)cc1 ZINC000021713111 525079070 /nfs/dbraw/zinc/07/90/70/525079070.db2.gz QCCCLVUQMXLRGG-HXUWFJFHSA-N 0 0 443.525 2.379 10 0 IEAERN COc1ccc(S(=O)(=O)Nc2ccc(C(=O)N3CCC[C@H]3C(=O)NC3CC3)cc2)cc1 ZINC000021713114 525080714 /nfs/dbraw/zinc/08/07/14/525080714.db2.gz QCCCLVUQMXLRGG-FQEVSTJZSA-N 0 0 443.525 2.379 10 0 IEAERN COc1ccc2c(c1)N1CCN(c3cnccn3)C[C@@H]1[C@H](C(=O)NCc1ccncc1)C2 ZINC000035871822 525551110 /nfs/dbraw/zinc/55/11/10/525551110.db2.gz CBRYMMAEWWDIAX-IFMALSPDSA-N 0 0 430.512 2.064 10 0 IEAERN COc1cccc(Cn2nc3n(c2=O)c2ccccc2c(=O)n3CCC(=O)NCC(C)C)c1 ZINC000033291949 526112634 /nfs/dbraw/zinc/11/26/34/526112634.db2.gz HFWFTNQDESUXKI-UHFFFAOYSA-N 0 0 449.511 2.030 10 0 IEAERN O=C(NCCN1CCCc2ccccc21)[C@@H]1CCCN1c1nnc(N2CCCC2=O)s1 ZINC000021927255 526311687 /nfs/dbraw/zinc/31/16/87/526311687.db2.gz ABBXNEFXJMZPCX-SFHVURJKSA-N 0 0 440.573 2.203 10 0 IEAERN Cc1ncc2c(c1CNC(=O)c1cnccn1)CCN(C(=O)[C@H]1CC(=O)c3ccccc31)C2 ZINC000012454829 527317137 /nfs/dbraw/zinc/31/71/37/527317137.db2.gz WGKFGYAQDKHYRU-FQEVSTJZSA-N 0 0 441.491 2.365 10 0 IEAERN O=C([O-])C[C@@H]1CCN(C(=O)c2ccco2)C[C@@H]1CC[NH+]1CCN(c2ccccn2)CC1 ZINC000020463419 527630090 /nfs/dbraw/zinc/63/00/90/527630090.db2.gz QPJUCZZJYYMCIE-OALUTQOASA-N 0 0 426.517 2.440 10 0 biogenic IEAERN CN1CCN(c2nc(N3CCCC3)nc3c2CN(C(=O)Cc2cccs2)CC3)CC1 ZINC000034676934 555795114 /nfs/dbraw/zinc/79/51/14/555795114.db2.gz SMSFMJVILAEOMW-UHFFFAOYSA-N 0 0 426.590 2.018 10 0 IEAERN Cc1cc(=O)oc2cc(O[C@@H]3O[C@@H]4CO[C@@H](c5ccccc5)O[C@@H]4[C@H](O)[C@H]3O)ccc12 ZINC000044021590 556665553 /nfs/dbraw/zinc/66/55/53/556665553.db2.gz KYMNNQAQSAIIPI-JEOSHJBNSA-N 0 0 426.421 2.041 10 0 IEAERN COc1ccc(CCN2C[C@]34C=C[C@H](O3)[C@H](C(=O)NCc3ccccc3)[C@H]4C2=O)cc1OC ZINC000097964602 557231032 /nfs/dbraw/zinc/23/10/32/557231032.db2.gz ALWWKNUGHAHFPQ-SZBRSHHCSA-N 0 0 448.519 2.345 10 0 IEAERN NC(=O)[C@H](Cc1ccccc1)N1CC[C@H]2CN(C(=O)COc3ccccc3)CC[C@H]2CC1=O ZINC000015673076 560230589 /nfs/dbraw/zinc/23/05/89/560230589.db2.gz SRDXCWFPEPQGOM-FUDKSRODSA-N 0 0 449.551 2.249 10 0 biogenic IEAERN CCN(CCCNC(=O)CN(C)S(=O)(=O)c1cccc2nsnc21)c1ccccc1 ZINC000004035689 562941211 /nfs/dbraw/zinc/94/12/11/562941211.db2.gz IDLIJQURDXPGEX-UHFFFAOYSA-N 0 0 447.586 2.345 10 0 IEAERN COC(=O)c1ccc(NC(=O)CN(C)S(=O)(=O)c2ccc3c(c2)CCCC(=O)N3)cc1 ZINC000008598363 562954260 /nfs/dbraw/zinc/95/42/60/562954260.db2.gz YAHGKKOUPBNBRT-UHFFFAOYSA-N 0 0 445.497 2.007 10 0 IEAERN Cc1cccc(CC(=O)NCCS(=O)(=O)N2CCN(c3cccc(Cl)c3)CC2)c1 ZINC000009569834 562973311 /nfs/dbraw/zinc/97/33/11/562973311.db2.gz RPWKKDHGGFQEBH-UHFFFAOYSA-N 0 0 435.977 2.459 10 0 IEAERN Nc1n[nH]c2cc(-c3cc(N4CCO[C@H](C(=O)Nc5ccccc5)C4)nc(N)n3)ccc12 ZINC000064502324 563153846 /nfs/dbraw/zinc/15/38/46/563153846.db2.gz NCSQDKMOKNQGSG-SFHVURJKSA-N 0 0 430.472 2.028 10 0 in-vitro IEAERN Cc1cccc2[nH]c(CCNC(=O)C[C@@H]3C(=O)NCCN3Cc3cccc(F)c3F)nc21 ZINC000015070869 568635610 /nfs/dbraw/zinc/63/56/10/568635610.db2.gz IAARWCWOOXCMIH-GOSISDBHSA-N 0 0 441.482 2.199 10 0 IEAERN CCOc1nc(N)nc2c1ncn2[C@H]1O[C@H]2CO[P@@](=O)(OC(C)C)O[C@@H]2[C@]1(C)F ZINC000669678952 568937563 /nfs/dbraw/zinc/93/75/63/568937563.db2.gz PVRFQJIRERYGTQ-TXAIRJCVSA-N 0 0 431.361 2.381 10 0 IEAERN COCCNC(=O)[C@@H](NC(=O)c1ccccc1C)C1CCN(C(=O)c2cccs2)CC1 ZINC000036208621 568973618 /nfs/dbraw/zinc/97/36/18/568973618.db2.gz GGAVVCXHOZUGQX-FQEVSTJZSA-N 0 0 443.569 2.470 10 0 IEAERN CCCNC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)C[C@@H](C)N3C(=O)C2CC2)CC1 ZINC000009429352 569176997 /nfs/dbraw/zinc/17/69/97/569176997.db2.gz NRCMCCLFJZEAFC-OAHLLOKOSA-N 0 0 433.574 2.301 10 0 IEAERN O=C(NCc1ccccc1)[C@H]1[C@H](C(=O)NCc2ccccc2)C(=O)C(=O)N1C1CCCCC1 ZINC000105918489 569258715 /nfs/dbraw/zinc/25/87/15/569258715.db2.gz JYOPUXQIGMDDNI-FCHUYYIVSA-N 0 0 447.535 2.348 10 0 IEAERN COc1ccc(Cl)cc1NC(=O)CN(C)S(=O)(=O)c1ccc2c(c1)CCC(=O)N2 ZINC000009608454 569552140 /nfs/dbraw/zinc/55/21/40/569552140.db2.gz YTBPZSCOPYTSBD-UHFFFAOYSA-N 0 0 437.905 2.493 10 0 IEAERN CCOC(=O)Cc1csc(NN=C2NC(=O)C(=Cc3ccc([N+](=O)[O-])cc3)S2)n1 ZINC000048553131 569584099 /nfs/dbraw/zinc/58/40/99/569584099.db2.gz SWOLUYXEBABOLL-NTUHNPAUSA-N 0 0 433.471 2.744 10 0 IEAERN COc1ccccc1CNC(=O)[C@H]1C[C@@H](O)[C@H](O)[C@@H]2N=C(Nc3ccccc3)S[C@@H]21 ZINC000008254730 291336476 /nfs/dbraw/zinc/33/64/76/291336476.db2.gz OTUUTASEVLSLNQ-HHUCQEJWSA-N 0 0 427.526 2.005 10 0 IEAERN O=C(N[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2n1nnnc1-c1ccccc1)c1ccc(C(F)(F)F)cc1 ZINC000004259556 291338521 /nfs/dbraw/zinc/33/85/21/291338521.db2.gz MARJFJLRQSXRBK-WNRNVDISSA-N 0 0 445.401 2.496 10 0 biogenic IEAERN Cc1ccc(Cl)cc1N1CCN(C(=O)c2noc3ncnc(N4CCOCC4)c32)CC1 ZINC000009687934 132325992 /nfs/dbraw/zinc/32/59/92/132325992.db2.gz YBKGALGQMFFQQL-UHFFFAOYSA-N 0 0 442.907 2.379 10 0 IEAERN CC(C)[C@H](NC(=O)C1CCCCC1)C(=O)OCc1nnc2n1c1ccccc1c(=O)n2C ZINC000012017398 519818157 /nfs/dbraw/zinc/81/81/57/519818157.db2.gz XPWBRFJWWUEFFB-IBGZPJMESA-N 0 0 439.516 2.346 10 0 IEAERN CCOC(=O)CCc1c(C)nc2ncnn2c1N1CCN(C(=O)CC2CCCC2)CC1 ZINC000022651999 520716393 /nfs/dbraw/zinc/71/63/93/520716393.db2.gz FBHINIZTMQXQAR-UHFFFAOYSA-N 0 0 428.537 2.157 10 0 IEAERN CCOC(=O)[C@](NC(=O)Cc1ccccc1)(NS(=O)(=O)c1ccccc1)C(F)(F)F ZINC000020609028 521348315 /nfs/dbraw/zinc/34/83/15/521348315.db2.gz YVJYQPKUQWEGEJ-SFHVURJKSA-N 0 0 444.431 2.146 10 0 IEAERN CN(Cc1cccc(-n2cccn2)c1)C(=O)[C@H]1CCC(=O)N(CCCN2CCCC2=O)C1 ZINC000012439859 523288930 /nfs/dbraw/zinc/28/89/30/523288930.db2.gz TZVMRBIKKISHJC-FQEVSTJZSA-N 0 0 437.544 2.082 10 0 IEAERN CN1C(=O)c2cc(C(=O)NCc3ccco3)nn2C[C@@]1(C)C(=O)NC1CCCCCC1 ZINC000021875304 523731906 /nfs/dbraw/zinc/73/19/06/523731906.db2.gz LEBBBOLMBSCQGU-QFIPXVFZSA-N 0 0 427.505 2.089 10 0 IEAERN COc1ccc(OC)c([C@H]2CN(C(=S)NC3CC3)C[C@H]2C(=O)NCc2ccccn2)c1 ZINC000036060736 524916382 /nfs/dbraw/zinc/91/63/82/524916382.db2.gz FVEKUKMXQMAPNO-WOJBJXKFSA-N 0 0 440.569 2.468 10 0 IEAERN COc1cccc(CNC(=O)[C@@H]2CCCN2S(=O)(=O)c2cccc3nsnc32)c1 ZINC000020281287 525996397 /nfs/dbraw/zinc/99/63/97/525996397.db2.gz VOCRPAQPFDGCJP-INIZCTEOSA-N 0 0 432.527 2.169 10 0 IEAERN Cc1cc(C(=O)N2CCN(c3ncccc3NC(=O)c3ccc4c(c3)OCO4)CC2)n(C)n1 ZINC000023336292 526254370 /nfs/dbraw/zinc/25/43/70/526254370.db2.gz CPFWGQKEMBRSSW-UHFFFAOYSA-N 0 0 448.483 2.067 10 0 IEAERN O=C(c1noc2ncnc(N3CCOCC3)c21)N1CCN(c2cccc(Cl)c2)CC1 ZINC000020993579 526929837 /nfs/dbraw/zinc/92/98/37/526929837.db2.gz BKQPPKQTSVTDPC-UHFFFAOYSA-N 0 0 428.880 2.070 10 0 IEAERN O=C(Nc1ccc(F)cc1)[C@@H]1CCCN1S(=O)(=O)c1ccc(-c2ccc(=O)[nH]n2)s1 ZINC000021531712 527201883 /nfs/dbraw/zinc/20/18/83/527201883.db2.gz SVSUSTMEVMVWMK-HNNXBMFYSA-N 0 0 448.501 2.429 10 0 IEAERN O=C(Cn1nc2n(c1=O)c1ccccc1c(=O)n2Cc1ccccc1)NCc1ccccc1 ZINC000035479970 527422538 /nfs/dbraw/zinc/42/25/38/527422538.db2.gz YURIBWUVMXMPTN-UHFFFAOYSA-N 0 0 439.475 2.176 10 0 IEAERN O=C(N1CCN(CCN2C(=O)[C@@H]3[C@@H]4C=C[C@@H](C4)[C@@H]3C2=O)CC1)C12CC3CC(CC(C3)C1)C2 ZINC000012343597 527441107 /nfs/dbraw/zinc/44/11/07/527441107.db2.gz VRGTWIBNNKLBAV-NBGMDNOHSA-N 0 0 437.584 2.154 10 0 IEAERN O=C(N1CCN(CCN2C(=O)[C@H]3[C@H]4C=C[C@H](C4)[C@@H]3C2=O)CC1)C12CC3CC(CC(C3)C1)C2 ZINC000012343598 527441570 /nfs/dbraw/zinc/44/15/70/527441570.db2.gz VRGTWIBNNKLBAV-UAMVPARTSA-N 0 0 437.584 2.154 10 0 IEAERN CCOC(=O)C1=C2S[C@@H](C)C(=O)N2C(N)=C(C(=O)OCC)[C@H]1c1ccc(OC)cc1 ZINC000009695187 556306639 /nfs/dbraw/zinc/30/66/39/556306639.db2.gz JHWHGRGMALFGBP-SMDDNHRTSA-N 0 0 432.498 2.264 10 0 IEAERN COCc1ccc(C(=O)NCc2nnc3n2CCN(Cc2c(F)cccc2F)CC3)o1 ZINC000014950496 557167182 /nfs/dbraw/zinc/16/71/82/557167182.db2.gz YHBNEHRJSKWDNF-UHFFFAOYSA-N 0 0 431.443 2.284 10 0 IEAERN Cn1c2ccc(S(=O)(=O)NCCC(=O)N3CC=C(c4ccccc4)CC3)cc2oc1=O ZINC000004436827 562943417 /nfs/dbraw/zinc/94/34/17/562943417.db2.gz RMMLZZIRPNZYPQ-UHFFFAOYSA-N 0 0 441.509 2.116 10 0 IEAERN Cc1nc2ccc(NCc3cccc(C(F)(F)F)c3)cc2n(CCNC(=O)CO)c1=O ZINC000043203816 563119571 /nfs/dbraw/zinc/11/95/71/563119571.db2.gz HRAQDVZJYIAWOV-UHFFFAOYSA-N 0 0 434.418 2.444 10 0 in-vivo IEAERN NS(=O)(=O)OC[C@@H]1C[C@@H](n2ccc3c2ncnc3N[C@H]2CCc3ccccc32)C[C@H]1O ZINC000065747838 563156810 /nfs/dbraw/zinc/15/68/10/563156810.db2.gz MPUQHZXIXSTTDU-QGWWYQLQSA-N 0 0 443.529 2.063 10 0 investigational IEAERN C[C@@H]1Cc2ccccc2N1C(=O)Cn1c2ccc(S(=O)(=O)N3CCCC3)cc2oc1=O ZINC000009408106 569530515 /nfs/dbraw/zinc/53/05/15/569530515.db2.gz DXXHPAUMFLZMOT-OAHLLOKOSA-N 0 0 441.509 2.357 10 0 IEAERN CCOc1ccc(-n2c(=O)c3sccc3n(CC(=O)Nc3cc(C)[nH]n3)c2=O)cc1 ZINC000009598603 569551075 /nfs/dbraw/zinc/55/10/75/569551075.db2.gz UQITZDMYUOIPMR-UHFFFAOYSA-N 0 0 425.470 2.283 10 0 IEAERN COc1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)Nc2ccc(N3CCOCC3)cc2)cc1 ZINC000011660476 132338395 /nfs/dbraw/zinc/33/83/95/132338395.db2.gz FCSMTONUSIRSJN-OAQYLSRUSA-N 0 0 445.541 2.324 10 0 IEAERN CC(=O)N1CCN(Cc2ccc3c(c2)CN(C(=O)c2cnn(C(C)C)c2)CCO3)CC1 ZINC000020994300 519589182 /nfs/dbraw/zinc/58/91/82/519589182.db2.gz GCBFQNWGYBZCRI-UHFFFAOYSA-N 0 0 425.533 2.163 10 0 IEAERN CC(=O)Nc1ccc(S(=O)(=O)NCCn2c3ncccc3nc2-c2ccncc2)cc1 ZINC000035201799 519731464 /nfs/dbraw/zinc/73/14/64/519731464.db2.gz PPEFZTURSMEGMJ-UHFFFAOYSA-N 0 0 436.497 2.430 10 0 IEAERN CCCCC(=O)Nc1ccc(N(CC)CC)c(S(=O)(=O)NCCN2CCOCC2)c1 ZINC000034919651 519914685 /nfs/dbraw/zinc/91/46/85/519914685.db2.gz AJINPBPYDBHTQA-UHFFFAOYSA-N 0 0 440.610 2.272 10 0 IEAERN COC(=O)c1ncn2c1C(=O)N(c1cccc(OC)c1)[C@](C)(C(=O)NCc1ccccc1)C2 ZINC000021926135 522395773 /nfs/dbraw/zinc/39/57/73/522395773.db2.gz NADDYAPNGAAXBT-DEOSSOPVSA-N 0 0 448.479 2.414 10 0 IEAERN COC(=O)c1ncn2c1C(=O)N(c1cccc(OC)c1)[C@@](C)(C(=O)NCc1ccccc1)C2 ZINC000021926139 522396435 /nfs/dbraw/zinc/39/64/35/522396435.db2.gz NADDYAPNGAAXBT-XMMPIXPASA-N 0 0 448.479 2.414 10 0 IEAERN CN1C2=C(C(=O)N(CC(=O)NCc3ccco3)C2)[C@H](c2ccccc2C(F)(F)F)NC1=O ZINC000035967612 523739561 /nfs/dbraw/zinc/73/95/61/523739561.db2.gz CRTAIXDLBUTXNA-SFHVURJKSA-N 0 0 448.401 2.407 10 0 IEAERN COc1ccc(OC)c([C@H]2CN(C(=S)NC3CC3)C[C@@H]2C(=O)NCc2ccccn2)c1 ZINC000036060732 524916861 /nfs/dbraw/zinc/91/68/61/524916861.db2.gz FVEKUKMXQMAPNO-UXHICEINSA-N 0 0 440.569 2.468 10 0 IEAERN CS(=O)(=O)Nc1ccc(C(=O)N2CCC[C@H](C(=O)NCCc3ccccc3)C2)cc1 ZINC000021706697 525217377 /nfs/dbraw/zinc/21/73/77/525217377.db2.gz XOQPHHDCGMAXOI-IBGZPJMESA-N 0 0 429.542 2.269 10 0 IEAERN C[C@@H]1Cc2ccccc2N1C(=O)CCNS(=O)(=O)c1cc(Br)cnc1N ZINC000020487638 525528391 /nfs/dbraw/zinc/52/83/91/525528391.db2.gz BHUVICUDWQNDLM-LLVKDONJSA-N 0 0 439.335 2.073 10 0 IEAERN O=C(c1cc(COc2ccc(-n3cncn3)cc2)on1)N1CCN(Cc2cccnc2)CC1 ZINC000020600253 526604621 /nfs/dbraw/zinc/60/46/21/526604621.db2.gz WIGCZYZKZNRRFY-UHFFFAOYSA-N 0 0 445.483 2.187 10 0 IEAERN O=C(Cn1c(=O)c2ccccc2nc1N1CCCCC1)N1CCN(c2ccccn2)CC1 ZINC000033308567 527350918 /nfs/dbraw/zinc/35/09/18/527350918.db2.gz FGBKFJUTFNWHLN-UHFFFAOYSA-N 0 0 432.528 2.131 10 0 IEAERN COc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)Nc2ccc(N3CCOCC3)cc2)cc1 ZINC000011660477 536869616 /nfs/dbraw/zinc/86/96/16/536869616.db2.gz FCSMTONUSIRSJN-NRFANRHFSA-N 0 0 445.541 2.324 10 0 IEAERN CCOC(=O)C1=C2S[C@@H](C)C(=O)N2C(N)=C(C(=O)OCC)[C@@H]1c1ccc(OC)cc1 ZINC000009695189 556306644 /nfs/dbraw/zinc/30/66/44/556306644.db2.gz JHWHGRGMALFGBP-FZMZJTMJSA-N 0 0 432.498 2.264 10 0 IEAERN COC(=O)C1=CN(C)CCc2nc(C)nc(N3CCN(c4ccccc4F)CC3)c2C1 ZINC000015922216 556564524 /nfs/dbraw/zinc/56/45/24/556564524.db2.gz DWIWRBQJAXJHEQ-UHFFFAOYSA-N 0 0 425.508 2.338 10 0 IEAERN CCC(=O)N1CC[C@@](CC)(N2CCN(S(=O)(=O)c3cc(Cl)ccc3OC)CC2)C1 ZINC000065292013 556706844 /nfs/dbraw/zinc/70/68/44/556706844.db2.gz GCWVIXQCEKLWIT-HXUWFJFHSA-N 0 0 443.997 2.446 10 0 IEAERN COc1ccc(/C=c2/sc3nc(-c4ccc(OC)c(OC)c4)nn3c2=O)cc1OC ZINC000068561520 556848626 /nfs/dbraw/zinc/84/86/26/556848626.db2.gz BHUIIQIJQMRWQD-VCHYOVAHSA-N 0 0 425.466 2.400 10 0 IEAERN CCC(=O)N1CCc2cc(S(=O)(=O)N[C@@H](C(=O)NCc3ccco3)C(C)C)ccc21 ZINC000020234408 556875063 /nfs/dbraw/zinc/87/50/63/556875063.db2.gz UEQKCLYFIJUDME-HXUWFJFHSA-N 0 0 433.530 2.198 10 0 IEAERN Cc1ccc(S(=O)(=O)N[C@H](CC(=O)N2CCC3(CC2)OCCO3)c2ccco2)cc1 ZINC000002938614 562930889 /nfs/dbraw/zinc/93/08/89/562930889.db2.gz RVLRXPUKQDUONV-GOSISDBHSA-N 0 0 434.514 2.363 10 0 IEAERN O=C(Cn1c2ccc(Cl)cc2c(=O)n(Cc2ccccc2)c1=O)NC[C@H]1CCCO1 ZINC000009616296 562974351 /nfs/dbraw/zinc/97/43/51/562974351.db2.gz YNSLHGBKRRUIET-QGZVFWFLSA-N 0 0 427.888 2.160 10 0 IEAERN Cc1cccc(N2CCN(S(=O)(=O)c3cc4c(cc3C)n(C)c(=O)n4C)C[C@@H]2C)c1 ZINC000064976522 569077140 /nfs/dbraw/zinc/07/71/40/569077140.db2.gz POUWQYXBPYKUOP-KRWDZBQOSA-N 0 0 428.558 2.393 10 0 IEAERN O=C(C[C@@H]1C(=O)NCCN1Cc1cccc(F)c1F)NCCCN1CCc2ccccc21 ZINC000055073922 569286182 /nfs/dbraw/zinc/28/61/82/569286182.db2.gz PMHUVKTUBPPYJH-OAQYLSRUSA-N 0 0 442.510 2.224 10 0 IEAERN COCCNC(=O)CSc1nc2ccccc2c2nc(CCn3nc(C)cc3C)nn21 ZINC000002969183 569433129 /nfs/dbraw/zinc/43/31/29/569433129.db2.gz XEDYHAGPTJNSJV-UHFFFAOYSA-N 0 0 439.545 2.188 10 0 IEAERN Cc1cccc(N2CCN(S(=O)(=O)c3cc4c(cc3C)n(C)c(=O)n4C)C[C@H]2C)c1 ZINC000230086152 569434320 /nfs/dbraw/zinc/43/43/20/569434320.db2.gz POUWQYXBPYKUOP-QGZVFWFLSA-N 0 0 428.558 2.393 10 0 IEAERN Cc1nc2nc(CNC(=O)OC(C)(C)C)nn2c(C)c1CCC(=O)NCc1ccccn1 ZINC000009407373 569530226 /nfs/dbraw/zinc/53/02/26/569530226.db2.gz UOJWBMJJVSXMNN-UHFFFAOYSA-N 0 0 439.520 2.410 10 0 IEAERN COc1cccc(CNC(=O)[C@H](NS(=O)(=O)c2cccc3nsnc32)C(C)C)c1 ZINC000020280947 569587091 /nfs/dbraw/zinc/58/70/91/569587091.db2.gz MPHDPCUWADHWGV-QGZVFWFLSA-N 0 0 434.543 2.319 10 0 IEAERN CCCS(=O)(=O)N1C[C@@H]2C[C@H](C1)c1ccc(NC(=O)c3ccc(OC)cc3)c(=O)n1C2 ZINC000004236283 291331674 /nfs/dbraw/zinc/33/16/74/291331674.db2.gz SRGMFFIXZLALIM-DOTOQJQBSA-N 0 0 445.541 2.268 10 0 IEAERN CCN(CC)S(=O)(=O)c1ccc2c(c1)N(CC(=O)Nc1cccnc1)C(=O)CS2 ZINC000009969807 132333202 /nfs/dbraw/zinc/33/32/02/132333202.db2.gz UTXRJLVVORSNPZ-UHFFFAOYSA-N 0 0 434.543 2.190 10 0 IEAERN CCCn1nnc2cc(S(=O)(=O)N3CCC[C@@H](C(=O)NCc4ccc(C)o4)C3)ccc21 ZINC000033023418 519896467 /nfs/dbraw/zinc/89/64/67/519896467.db2.gz RWRVIPVVAGGKHI-MRXNPFEDSA-N 0 0 445.545 2.460 10 0 IEAERN CCOC(=O)[C@@](NC(=O)Cc1ccccc1)(NS(=O)(=O)c1ccccc1)C(F)(F)F ZINC000020609027 521174221 /nfs/dbraw/zinc/17/42/21/521174221.db2.gz YVJYQPKUQWEGEJ-GOSISDBHSA-N 0 0 444.431 2.146 10 0 IEAERN COCCN1C[C@@H](CNC(=O)c2cc(COc3ccc(F)cc3Cl)on2)CC1=O ZINC000012314891 523883536 /nfs/dbraw/zinc/88/35/36/523883536.db2.gz WFEKZQUGQLZDIJ-GFCCVEGCSA-N 0 0 425.844 2.271 10 0 IEAERN C[C@@H](C(=O)N1CCOc2ccc(CN3CCOCC3)cc2C1)c1n[nH]c(=O)c2ccccc21 ZINC000020998076 524132589 /nfs/dbraw/zinc/13/25/89/524132589.db2.gz LKCWGKCJBKDFKY-QGZVFWFLSA-N 0 0 448.523 2.280 10 0 IEAERN C[C@@H]1CCC[C@H](NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)NC(=O)CO4)CC2)[C@@H]1C ZINC000020492039 524394584 /nfs/dbraw/zinc/39/45/84/524394584.db2.gz BBUBHVGMGRJUTB-RKVPGOIHSA-N 0 0 449.573 2.359 10 0 IEAERN Cc1ccc(CNC(=O)[C@H](NS(=O)(=O)c2ccc3c(c2)CCCC(=O)N3)C(C)C)o1 ZINC000021535783 524547519 /nfs/dbraw/zinc/54/75/19/524547519.db2.gz VCPORJYKCQNKAO-HXUWFJFHSA-N 0 0 433.530 2.482 10 0 IEAERN Cc1ccc(N2C(=O)N(CC(=O)N3CCC(C)CC3)[C@@H]3CS(=O)(=O)C[C@@H]32)cc1Cl ZINC000020848703 524925276 /nfs/dbraw/zinc/92/52/76/524925276.db2.gz AVXGPUGXTFBQJK-MSOLQXFVSA-N 0 0 439.965 2.315 10 0 IEAERN COc1ccc(S(=O)(=O)N2CCN(c3nccc(-c4ccco4)n3)CC2)c(OC)c1 ZINC000035879420 525039346 /nfs/dbraw/zinc/03/93/46/525039346.db2.gz VVECXOXWUDVCOK-UHFFFAOYSA-N 0 0 430.486 2.265 10 0 IEAERN CS(=O)(=O)Nc1ccc(C(=O)N2CCC[C@@H](C(=O)NCCc3ccccc3)C2)cc1 ZINC000021706694 525218103 /nfs/dbraw/zinc/21/81/03/525218103.db2.gz XOQPHHDCGMAXOI-LJQANCHMSA-N 0 0 429.542 2.269 10 0 IEAERN CSCCC(=O)N1CCN(c2nccc(-c3ccc(N4CCOCC4)cc3)n2)CC1 ZINC000022651372 525370944 /nfs/dbraw/zinc/37/09/44/525370944.db2.gz BWDIMWAGYPKUCR-UHFFFAOYSA-N 0 0 427.574 2.382 10 0 IEAERN O=C(CSc1nc2c(nc[nH]c2=O)n1C[C@H]1CCCO1)N1CCCc2ccccc21 ZINC000020533669 527058607 /nfs/dbraw/zinc/05/86/07/527058607.db2.gz HRRAIYIXRDANIS-OAHLLOKOSA-N 0 0 425.514 2.370 10 0 IEAERN Cn1c2nnc(CN3C(=O)N[C@@](C)(CCc4ccccc4)C3=O)n2c2ccccc2c1=O ZINC000021991438 527127047 /nfs/dbraw/zinc/12/70/47/527127047.db2.gz WPVXDTTYXZILIC-QHCPKHFHSA-N 0 0 430.468 2.025 10 0 IEAERN Cn1c2nnc(CN3C(=O)N[C@](C)(CCc4ccccc4)C3=O)n2c2ccccc2c1=O ZINC000021991442 527127078 /nfs/dbraw/zinc/12/70/78/527127078.db2.gz WPVXDTTYXZILIC-HSZRJFAPSA-N 0 0 430.468 2.025 10 0 IEAERN COc1ccccc1N1CCN(C(=O)c2nc(CS(=O)(=O)c3ccccc3)no2)CC1 ZINC000009779476 537067458 /nfs/dbraw/zinc/06/74/58/537067458.db2.gz KWLDHZMSYUVJID-UHFFFAOYSA-N 0 0 442.497 2.015 10 0 IEAERN CN1C2=C(C(=O)N(CC(=O)NCc3cccc(F)c3)C2)[C@H](c2ccc(F)cc2)NC1=O ZINC000034792085 555916297 /nfs/dbraw/zinc/91/62/97/555916297.db2.gz FWALUKDOYSVBMG-FQEVSTJZSA-N 0 0 426.423 2.074 10 0 IEAERN O=C1Cc2cc(CCN3CCN(C4=NS(=O)c5ccccc54)CC3)c(Cl)cc2N1 ZINC000034821823 556583153 /nfs/dbraw/zinc/58/31/53/556583153.db2.gz XYYQWGUKBVTGJQ-UHFFFAOYSA-N 0 0 428.945 2.478 10 0 in-vitro IEAERN CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@H]1C/C=C\CCCC(=O)OC[C@@H](O)CO ZINC000622788422 556744770 /nfs/dbraw/zinc/74/47/70/556744770.db2.gz RJXVYMMSQBYEHN-KLAUYEDNSA-N 0 0 426.550 2.063 10 0 IEAERN COC(=O)c1c(N)/c(=C\c2ccccc2)c2n1C(=O)[C@H](c1ccccc1)SC=2C(=O)OC ZINC000020220572 557000495 /nfs/dbraw/zinc/00/04/95/557000495.db2.gz HLJCUHJSTBCFRP-YFIXDKARSA-N 0 0 448.500 2.095 10 0 IEAERN COC(=O)C1=C(C(=O)OC)SC(=C2SC(C(=O)OC)=C(C(=O)OC)S2)S1 ZINC000097054223 557210330 /nfs/dbraw/zinc/21/03/30/557210330.db2.gz XQPCHRRMEHFPMN-UHFFFAOYSA-N 0 0 436.510 2.188 10 0 IEAERN Cc1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)OCC(=O)Nc2ccc3c(c2)OCO3)cc1 ZINC000002630122 562928846 /nfs/dbraw/zinc/92/88/46/562928846.db2.gz CTWWESLBIZEGDO-QGZVFWFLSA-N 0 0 446.481 2.059 10 0 IEAERN COc1ccc(CN2C(=O)c3cccnc3C2=O)cc1S(=O)(=O)N1CCCC[C@@H]1C ZINC000009226153 562968294 /nfs/dbraw/zinc/96/82/94/562968294.db2.gz BKSSUWJVUFJNKW-AWEZNQCLSA-N 0 0 429.498 2.450 10 0 IEAERN O=C(Cn1c(=O)n(Cc2ccc(Cl)cc2)c(=O)c2nccnc21)Nc1cccc(F)c1 ZINC000064874396 568978651 /nfs/dbraw/zinc/97/86/51/568978651.db2.gz ASNOKWAVLBXETH-UHFFFAOYSA-N 0 0 439.834 2.433 10 0 IEAERN CCOc1ccc(-n2c(=O)c3ccccc3n([C@@H](CC)C(=O)NCCOC)c2=O)cc1 ZINC000006765765 568978820 /nfs/dbraw/zinc/97/88/20/568978820.db2.gz ISFGVLDULZWUDB-IBGZPJMESA-N 0 0 425.485 2.265 10 0 IEAERN Cn1c2cc(Cl)c(S(=O)(=O)N3CCN(c4ccc(F)cc4)CC3)cc2n(C)c1=O ZINC000064976655 569077122 /nfs/dbraw/zinc/07/71/22/569077122.db2.gz UKURCJXUSBIURH-UHFFFAOYSA-N 0 0 438.912 2.180 10 0 IEAERN Cc1ccc(N2C(=O)N(CC(=O)N3CCCC[C@@H]3C)[C@H]3CS(=O)(=O)C[C@H]32)cc1Cl ZINC000036999024 569139487 /nfs/dbraw/zinc/13/94/87/569139487.db2.gz IONDQBWPAOZLBC-JCGIZDLHSA-N 0 0 439.965 2.457 10 0 IEAERN CCCNC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)C[C@H](C)N3C(=O)C2CC2)CC1 ZINC000009429351 569177005 /nfs/dbraw/zinc/17/70/05/569177005.db2.gz NRCMCCLFJZEAFC-HNNXBMFYSA-N 0 0 433.574 2.301 10 0 IEAERN COCCNC(=O)CCc1nnc2n1c1ccccc1c(=O)n2Cc1ccc(Cl)cc1 ZINC000009831465 569298194 /nfs/dbraw/zinc/29/81/94/569298194.db2.gz UIJMCQJLBYPWNN-UHFFFAOYSA-N 0 0 439.903 2.441 10 0 IEAERN COCCNC(=O)CCc1nnc2n1c1ccccc1c(=O)n2Cc1ccccc1Cl ZINC000009831517 569298207 /nfs/dbraw/zinc/29/82/07/569298207.db2.gz PQPFZIPKQFSBHE-UHFFFAOYSA-N 0 0 439.903 2.441 10 0 IEAERN O=C(N[C@H]1CCN2C(=O)c3cc(Br)ccc3NC(=O)[C@@H]2C1)c1ccncc1 ZINC000004222211 291338274 /nfs/dbraw/zinc/33/82/74/291338274.db2.gz JRUSVJALWBKODV-BBRMVZONSA-N 0 0 429.274 2.199 10 0 IEAERN COc1ccccc1N1CCN(CCn2c(=O)c3c(c4ccccc4n3C)n(C)c2=O)CC1 ZINC000002557942 132255093 /nfs/dbraw/zinc/25/50/93/132255093.db2.gz PORQJIBOYVIPCB-UHFFFAOYSA-N 0 0 447.539 2.023 10 0 IEAERN COc1cccc2c1cc1c(=O)n(CC(=O)N3CCN(c4ccccc4)CC3)nc(C)n12 ZINC000008605211 132287087 /nfs/dbraw/zinc/28/70/87/132287087.db2.gz BWBFVDTUBBSCJP-UHFFFAOYSA-N 0 0 431.496 2.315 10 0 IEAERN COc1cccc2c1cc1c(=O)n(CC(=O)N3CCN(c4ccc(F)cc4)CC3)nc(C)n12 ZINC000008605233 132287218 /nfs/dbraw/zinc/28/72/18/132287218.db2.gz YADMHWHHKHBZRF-UHFFFAOYSA-N 0 0 449.486 2.454 10 0 IEAERN CC(C)C(=O)N(CCN1CCOCC1)CC(=O)N1N=C(c2ccco2)C[C@@H]1c1ccco1 ZINC000035949265 519452799 /nfs/dbraw/zinc/45/27/99/519452799.db2.gz VHEDULGSNPCCEW-LJQANCHMSA-N 0 0 442.516 2.367 10 0 IEAERN COC(=O)C1=C(N)N(C)c2ccccc2[C@]12C(=O)OC(C)=C2C(=O)OCc1ccccc1 ZINC000020569089 522892284 /nfs/dbraw/zinc/89/22/84/522892284.db2.gz AXWUHMXPAJYKBK-XMMPIXPASA-N 0 0 434.448 2.292 10 0 IEAERN COCc1nnc(NC(=O)[C@H]2CC(=O)N(CCc3c[nH]c4ccc(OC)cc34)C2)s1 ZINC000020227847 523251510 /nfs/dbraw/zinc/25/15/10/523251510.db2.gz LRBOTOGGVUGALL-ZDUSSCGKSA-N 0 0 429.502 2.204 10 0 IEAERN CN1C2=C(C(=O)N(CC(=O)NCc3ccco3)C2)[C@@H](c2ccccc2C(F)(F)F)NC1=O ZINC000035967614 523739498 /nfs/dbraw/zinc/73/94/98/523739498.db2.gz CRTAIXDLBUTXNA-GOSISDBHSA-N 0 0 448.401 2.407 10 0 IEAERN COc1ccc(CN2CCNC(=O)[C@H]2CC(=O)NCCCc2ccccc2)cc1OC ZINC000012716189 524034850 /nfs/dbraw/zinc/03/48/50/524034850.db2.gz ZJJHVFPBXIWHHB-HXUWFJFHSA-N 0 0 425.529 2.143 10 0 IEAERN C[C@@H]1CCC[C@@H](NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)NC(=O)CO4)CC2)[C@@H]1C ZINC000020492035 524304458 /nfs/dbraw/zinc/30/44/58/524304458.db2.gz BBUBHVGMGRJUTB-IIDMSEBBSA-N 0 0 449.573 2.359 10 0 IEAERN COc1ccc(NC(=O)CN2CCN(Cc3ccccc3F)S2(=O)=O)cc1Cl ZINC000035373865 524495237 /nfs/dbraw/zinc/49/52/37/524495237.db2.gz HESWUDHQCQKFKV-UHFFFAOYSA-N 0 0 427.885 2.489 10 0 IEAERN Cc1ccc(CNC(=O)[C@@H](NS(=O)(=O)c2ccc3c(c2)CCCC(=O)N3)C(C)C)o1 ZINC000021535786 524539495 /nfs/dbraw/zinc/53/94/95/524539495.db2.gz VCPORJYKCQNKAO-FQEVSTJZSA-N 0 0 433.530 2.482 10 0 IEAERN Cc1ccc(N2C(=O)N(CC(=O)N3CCC(C)CC3)[C@H]3CS(=O)(=O)C[C@@H]32)cc1Cl ZINC000020848706 524924796 /nfs/dbraw/zinc/92/47/96/524924796.db2.gz AVXGPUGXTFBQJK-ROUUACIJSA-N 0 0 439.965 2.315 10 0 IEAERN COc1ccc(OCC(=O)N2CCCC[C@H]2CCn2cc(C(=O)NC3CC3)nn2)cc1 ZINC000020600895 524928242 /nfs/dbraw/zinc/92/82/42/524928242.db2.gz JTABGICCDDJLDD-KRWDZBQOSA-N 0 0 427.505 2.029 10 0 IEAERN CSCC[C@@H](NS(=O)(=O)c1cc(C)ccc1C)C(=O)Nc1ccc(C(N)=O)cc1 ZINC000012748528 525554815 /nfs/dbraw/zinc/55/48/15/525554815.db2.gz GBXYDJKZHUZHAV-QGZVFWFLSA-N 0 0 435.571 2.441 10 0 IEAERN Cc1cc(=O)oc2cc(O[C@@H]3O[C@@H]4CO[C@H](c5ccccc5)O[C@@H]4[C@H](O)[C@@H]3O)ccc12 ZINC000035645411 526149752 /nfs/dbraw/zinc/14/97/52/526149752.db2.gz KYMNNQAQSAIIPI-LANYJBNVSA-N 0 0 426.421 2.041 10 0 in-vitro IEAERN Cc1nonc1OCCNC(=O)[C@H]1CCC(=O)N(Cc2cccc(C(F)(F)F)c2)C1 ZINC000012596476 526704729 /nfs/dbraw/zinc/70/47/29/526704729.db2.gz FATXKEMSXWIRLH-AWEZNQCLSA-N 0 0 426.395 2.331 10 0 IEAERN NC(=O)C1CC[NH+](CC[C@H]2CN(C(=O)Nc3ccc(F)cc3)CC[C@H]2CC(=O)[O-])CC1 ZINC000020463172 526857498 /nfs/dbraw/zinc/85/74/98/526857498.db2.gz HMPBNDJJLYIZQT-IRXDYDNUSA-N 0 0 434.512 2.358 10 0 IEAERN O=c1/c(=C\c2cccc(Br)c2)sc2nc(=O)c(Cc3ccccc3)nn12 ZINC000033311617 527433192 /nfs/dbraw/zinc/43/31/92/527433192.db2.gz XHJOSNDJMFVZSO-LFIBNONCSA-N 0 0 426.295 2.412 10 0 IEAERN O=C(C1CCN(c2nc3nc[nH]c(=O)c3s2)CC1)N1CCN(c2ccc(F)cc2)CC1 ZINC000097937956 556626975 /nfs/dbraw/zinc/62/69/75/556626975.db2.gz OXCNFIZTWUJONE-UHFFFAOYSA-N 0 0 442.520 2.496 10 0 IEAERN O=C(c1cccc(Cl)c1)N(CCS(=O)(=O)N1CCNCC1)Cc1ccc(F)cc1 ZINC000046140930 556691700 /nfs/dbraw/zinc/69/17/00/556691700.db2.gz CCYXXGWOQACGNG-UHFFFAOYSA-N 0 0 439.940 2.357 10 0 IEAERN CCC(=O)N1CC[C@](CC)(N2CCN(S(=O)(=O)c3cc(Cl)ccc3OC)CC2)C1 ZINC000065292014 556706854 /nfs/dbraw/zinc/70/68/54/556706854.db2.gz GCWVIXQCEKLWIT-FQEVSTJZSA-N 0 0 443.997 2.446 10 0 IEAERN COC(=O)c1c(N)/c(=C\c2ccccc2)c2n1C(=O)[C@@H](c1ccccc1)SC=2C(=O)OC ZINC000020220571 557000417 /nfs/dbraw/zinc/00/04/17/557000417.db2.gz HLJCUHJSTBCFRP-MQMQVCBVSA-N 0 0 448.500 2.095 10 0 IEAERN COc1ccc(Cl)cc1NC(=O)COC(=O)[C@H](C)N1C(=O)[C@H]2[C@@H]3CC[C@@H](C3)[C@@H]2C1=O ZINC000020312485 557007725 /nfs/dbraw/zinc/00/77/25/557007725.db2.gz GPYWZWZCCUUMRU-FOXVFAIDSA-N 0 0 434.876 2.250 10 0 IEAERN Cn1c(CN2CCN(C(=O)NC(C)(C)C)CC2)nc2cc(C(=O)N3CCCC3)ccc21 ZINC000033275673 557055153 /nfs/dbraw/zinc/05/51/53/557055153.db2.gz QYERPUVTEOBVFG-UHFFFAOYSA-N 0 0 426.565 2.435 10 0 IEAERN Cc1ccc(C)c(Cn2nc3n(c4cn(C)nc4c(=O)n3Cc3ccc(F)cc3)c2=O)c1 ZINC000033280855 557063200 /nfs/dbraw/zinc/06/32/00/557063200.db2.gz WOFPJFRPWUEQRQ-UHFFFAOYSA-N 0 0 432.459 2.397 10 0 IEAERN COC(=O)[C@@H]1C[C@@H](NC(=O)c2ccccc2-n2cccn2)CN1C1Cc2ccccc2C1 ZINC000014987300 557827927 /nfs/dbraw/zinc/82/79/27/557827927.db2.gz UAYHVGUYLUQNPT-XXBNENTESA-N 0 0 430.508 2.385 10 0 IEAERN CCOC(=O)C(Cc1c[nH]c2ccc(Br)cc12)(NC(C)=O)C(=O)OCC ZINC000238857231 557841670 /nfs/dbraw/zinc/84/16/70/557841670.db2.gz YJUUQEKJLOKAEX-UHFFFAOYSA-N 0 0 425.279 2.474 10 0 IEAERN CCN1c2cc(C(=O)NCCCN3CCOCC3)ccc2[S@](=O)c2ccccc2C1=O ZINC000020242883 563024239 /nfs/dbraw/zinc/02/42/39/563024239.db2.gz CTHMMJGYXMGVEX-HKBQPEDESA-N 0 0 441.553 2.286 10 0 IEAERN COC(=O)c1ccc(C(=O)N2CCC[C@H](N3CCN(c4ccc(F)cc4)CC3)C2)nc1 ZINC000055357767 563142592 /nfs/dbraw/zinc/14/25/92/563142592.db2.gz QXAUWRYEKXQCBX-FQEVSTJZSA-N 0 0 426.492 2.434 10 0 IEAERN Nc1n[nH]c2cc(-c3cc(N4CCO[C@@H](C(=O)Nc5ccccc5)C4)nc(N)n3)ccc12 ZINC000071318801 563162119 /nfs/dbraw/zinc/16/21/19/563162119.db2.gz NCSQDKMOKNQGSG-GOSISDBHSA-N 0 0 430.472 2.028 10 0 IEAERN COCCNC(=O)[C@H](NC(=O)c1ccccc1C)C1CCN(C(=O)c2cccs2)CC1 ZINC000036208622 568973586 /nfs/dbraw/zinc/97/35/86/568973586.db2.gz GGAVVCXHOZUGQX-HXUWFJFHSA-N 0 0 443.569 2.470 10 0 IEAERN COc1cccc(C(=O)N[C@@H](C(=O)NCc2ccco2)C2CCN(C(=O)C3CC3)CC2)c1 ZINC000036211047 568977002 /nfs/dbraw/zinc/97/70/02/568977002.db2.gz MYGYQLGEULNTMP-OAQYLSRUSA-N 0 0 439.512 2.352 10 0 IEAERN CCOc1ccc(-n2c(=O)c3ccccc3n([C@H](CC)C(=O)NCCOC)c2=O)cc1 ZINC000006765766 568978840 /nfs/dbraw/zinc/97/88/40/568978840.db2.gz ISFGVLDULZWUDB-LJQANCHMSA-N 0 0 425.485 2.265 10 0 IEAERN COCCNC(=O)CCN(CCOC)C(=O)c1csc(Nc2ccccc2OC)n1 ZINC000037437065 569196208 /nfs/dbraw/zinc/19/62/08/569196208.db2.gz OLONOZYCPBSPPF-UHFFFAOYSA-N 0 0 436.534 2.137 10 0 IEAERN O=C(CCc1nnc2n1c1ccccc1c(=O)n2Cc1ccc(F)cc1)N1CCOCC1 ZINC000009831301 569298167 /nfs/dbraw/zinc/29/81/67/569298167.db2.gz HFXAQROVSHINMO-UHFFFAOYSA-N 0 0 435.459 2.023 10 0 IEAERN O=C(NCCn1c(=O)n(Cc2ccc(F)cc2)c2cccnc21)[C@@H]1COc2ccccc2O1 ZINC000096386082 569398462 /nfs/dbraw/zinc/39/84/62/569398462.db2.gz CJFYFIUFTCLKPO-NRFANRHFSA-N 0 0 448.454 2.342 10 0 IEAERN COc1ccc(C2=NC3(CCN(CC(=O)NCc4ccc(Cl)cc4)CC3)NC2=O)cc1 ZINC000009526773 569544530 /nfs/dbraw/zinc/54/45/30/569544530.db2.gz LEFYTKKSJFIGSP-UHFFFAOYSA-N 0 0 440.931 2.376 10 0 IEAERN Cn1c2ccc(S(=O)(=O)N[C@@H](Cc3ccccc3)C(=O)NC3CCCC3)cc2oc1=O ZINC000020284589 569587115 /nfs/dbraw/zinc/58/71/15/569587115.db2.gz DZRINWJPYMCYIS-SFHVURJKSA-N 0 0 443.525 2.080 10 0 IEAERN CN1C[C@H](NC(=O)c2ccno2)CCC[C@@H](C(=O)NCc2cc(F)cc(F)c2)CC1=O ZINC000096113344 291333127 /nfs/dbraw/zinc/33/31/27/291333127.db2.gz RLXQCZISJZXKEH-RHSMWYFYSA-N 0 0 434.443 2.016 10 0 biogenic IEAERN O=S(=O)(NC[C@H]1O[C@H](Cc2cc(-c3cccc(O)c3)on2)CC[C@@H]1O)c1ccccc1 ZINC000077263192 291339202 /nfs/dbraw/zinc/33/92/02/291339202.db2.gz YRFFQZOKRHBDIY-RCZSKKKRSA-N 0 0 444.509 2.477 10 0 biogenic IEAERN O=C(N[C@H]1CCN2C(=O)c3cc(/C=C/c4ccccc4)ccc3NC(=O)[C@H]12)N1CCOCC1 ZINC000008297400 291338891 /nfs/dbraw/zinc/33/88/91/291338891.db2.gz WQTDIMVQPRMGCM-UCJUAVMMSA-N 0 0 446.507 2.434 10 0 IEAERN Cc1ccc(C)c(N2CCN(C(=O)CCS(=O)(=O)c3cccc4nonc43)CC2)c1 ZINC000003665121 132267278 /nfs/dbraw/zinc/26/72/78/132267278.db2.gz BDUUHPMYGPNDQQ-UHFFFAOYSA-N 0 0 428.514 2.352 10 0 IEAERN CC(C)NC(=S)N1CCC2(CC1)N[C@@H](Cc1ccccc1)C(=O)N2C[C@@H]1CCCO1 ZINC000036027061 519718971 /nfs/dbraw/zinc/71/89/71/519718971.db2.gz HQONCMSQNDGBJB-PMACEKPBSA-N 0 0 430.618 2.284 10 0 IEAERN CCCn1nnc2cc(S(=O)(=O)N3CCC[C@@H]3C(=O)NCc3ccccc3F)ccc21 ZINC000015863984 519897188 /nfs/dbraw/zinc/89/71/88/519897188.db2.gz YRFUXHTWMTZILL-HXUWFJFHSA-N 0 0 445.520 2.450 10 0 IEAERN COC(=O)c1c(OCc2cccs2)cc(=O)n2c1CCN(C(=O)c1ccncc1)CC2 ZINC000012198838 521780659 /nfs/dbraw/zinc/78/06/59/521780659.db2.gz HFLGMLFGXBZCJQ-UHFFFAOYSA-N 0 0 439.493 2.369 10 0 IEAERN CN(C)c1nc2ncn3c(SCC(=O)Nc4ccc5c(c4)OCO5)nnc3c2s1 ZINC000033300856 522336226 /nfs/dbraw/zinc/33/62/26/522336226.db2.gz QAVRTQMCTBLPTK-UHFFFAOYSA-N 0 0 429.487 2.260 10 0 IEAERN COC(=O)CN1C(=O)[C@@]2(c3ccccc3-c3oc(N)nc32)C(C(=O)OC(C)(C)C)=C1C ZINC000020569050 523172471 /nfs/dbraw/zinc/17/24/71/523172471.db2.gz DXVNLMGHRBBFIJ-QFIPXVFZSA-N 0 0 425.441 2.154 10 0 IEAERN COc1ccccc1N1CCN(S(=O)(=O)c2ccc(-c3ccc(=O)[nH]n3)s2)CC1 ZINC000021531486 524559778 /nfs/dbraw/zinc/55/97/78/524559778.db2.gz QNMSPDUMWZVQIY-UHFFFAOYSA-N 0 0 432.527 2.018 10 0 IEAERN Cc1c2cc(Cl)ccc2[nH]c1C(=O)NCCn1cc(C(=O)N2C[C@@H](C)O[C@@H](C)C2)nn1 ZINC000012388060 525951073 /nfs/dbraw/zinc/95/10/73/525951073.db2.gz PINYQKLBLKRVJZ-BETUJISGSA-N 0 0 444.923 2.401 10 0 IEAERN C[C@H](C(=O)N1CCOc2ccc(CN3CCOCC3)cc2C1)c1n[nH]c(=O)c2ccccc21 ZINC000020998078 525988131 /nfs/dbraw/zinc/98/81/31/525988131.db2.gz LKCWGKCJBKDFKY-KRWDZBQOSA-N 0 0 448.523 2.280 10 0 IEAERN O=C(NC[C@H]1CCCO1)c1cccnc1N1CCN(C(=O)NCc2ccccc2F)CC1 ZINC000022644626 526601881 /nfs/dbraw/zinc/60/18/81/526601881.db2.gz VGANORNOTATMGO-GOSISDBHSA-N 0 0 441.507 2.161 10 0 IEAERN O=C(CN1C(=O)CCc2cc(S(=O)(=O)N3CCCCC3)ccc21)NCc1ccccc1 ZINC000021031584 526707974 /nfs/dbraw/zinc/70/79/74/526707974.db2.gz WTSWGCUTKLZVKK-UHFFFAOYSA-N 0 0 441.553 2.457 10 0 IEAERN O=C(N[C@@H](Cc1ccccc1)C(=O)N1CCC1)c1cn2cc(Br)cnc2n1 ZINC000042750468 526864016 /nfs/dbraw/zinc/86/40/16/526864016.db2.gz PJUWVXTZTIIKCP-HNNXBMFYSA-N 0 0 428.290 2.065 10 0 IEAERN O=C(Cc1ccccc1)N1CCN(c2nc(CN3CCc4ccccc4C3)cc(=O)[nH]2)CC1 ZINC000035926464 527278910 /nfs/dbraw/zinc/27/89/10/527278910.db2.gz NJMWKIGMANDYMK-UHFFFAOYSA-N 0 0 443.551 2.220 10 0 IEAERN O=C(Cn1nc2n(c1=O)c1ccccc1c(=O)n2Cc1ccccc1)NC1CCCCC1 ZINC000035479972 527422729 /nfs/dbraw/zinc/42/27/29/527422729.db2.gz SICRIRGPSJXHCA-UHFFFAOYSA-N 0 0 431.496 2.308 10 0 IEAERN Cn1c2[nH]c(S[C@H](C(=O)c3ccccc3)[C@@H](O)c3ccccc3)nc2c(=O)n(C)c1=O ZINC000000639422 555517875 /nfs/dbraw/zinc/51/78/75/555517875.db2.gz APNUNSPGGUIIAQ-WMZOPIPTSA-N 0 0 436.493 2.038 10 0 IEAERN COc1ccc(NCC(=O)Nc2nonc2NC(=O)CNc2ccc(OC)cc2)cc1 ZINC000003146405 555892059 /nfs/dbraw/zinc/89/20/59/555892059.db2.gz JGJCWSHROIILJT-UHFFFAOYSA-N 0 0 426.433 2.188 10 0 IEAERN O=C1N[C@](NS(=O)(=O)c2ccccc2)(C(F)(F)F)C(=O)N1CCc1ccccc1 ZINC000008590588 562951760 /nfs/dbraw/zinc/95/17/60/562951760.db2.gz IOKAAAPSCAYDQM-QGZVFWFLSA-N 0 0 427.404 2.018 10 0 IEAERN COc1ccc(CCNC(=O)Cn2nc(C)n3c(cc4cc(F)ccc43)c2=O)cc1OC ZINC000008605055 562956586 /nfs/dbraw/zinc/95/65/86/562956586.db2.gz PXUODUMIBZKWJJ-UHFFFAOYSA-N 0 0 438.459 2.473 10 0 IEAERN COc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)NC(=O)CO4)CC2)cc1 ZINC000009432342 562970723 /nfs/dbraw/zinc/97/07/23/562970723.db2.gz IJBKXTPOTUMVQN-UHFFFAOYSA-N 0 0 445.497 2.066 10 0 IEAERN COc1cc(OC)cc(C(=O)Nc2nnc(SCC(=O)NC[C@@H]3CCCO3)s2)c1 ZINC000009600114 562973851 /nfs/dbraw/zinc/97/38/51/562973851.db2.gz CNMSLADRXCOUAI-LBPRGKRZSA-N 0 0 438.531 2.195 10 0 IEAERN CCNC(=S)N1CCC([C@H](NC(=O)c2cccc(OC)c2)C(=O)N2CCCC2)CC1 ZINC000036214526 568977281 /nfs/dbraw/zinc/97/72/81/568977281.db2.gz COEYTEOLFTZWDM-IBGZPJMESA-N 0 0 432.590 2.022 10 0 IEAERN CO[C@@H]1O[C@@H]2CO[C@H](c3ccccc3)O[C@H]2[C@@H](OC(C)=O)[C@H]1NC(=O)c1ccccc1 ZINC000032107289 569257493 /nfs/dbraw/zinc/25/74/93/569257493.db2.gz MNUGDOQTEFDKKG-GRWJBRFTSA-N 0 0 427.453 2.202 10 0 IEAERN O=C(NCc1ccccc1)[C@H]1C(=O)C(=O)N(C2CCCCC2)[C@@H]1C(=O)NCc1ccccc1 ZINC000105918495 569258689 /nfs/dbraw/zinc/25/86/89/569258689.db2.gz JYOPUXQIGMDDNI-YADHBBJMSA-N 0 0 447.535 2.348 10 0 IEAERN O=C(C[C@H]1C(=O)NCCN1Cc1cccc(F)c1F)NCCCN1CCc2ccccc21 ZINC000055073923 569286146 /nfs/dbraw/zinc/28/61/46/569286146.db2.gz PMHUVKTUBPPYJH-NRFANRHFSA-N 0 0 442.510 2.224 10 0 IEAERN O=C(NCCn1c(=O)n(Cc2ccc(F)cc2)c2cccnc21)[C@H]1COc2ccccc2O1 ZINC000096386081 569398365 /nfs/dbraw/zinc/39/83/65/569398365.db2.gz CJFYFIUFTCLKPO-OAQYLSRUSA-N 0 0 448.454 2.342 10 0 IEAERN C[C@@H](Oc1cccc2ccccc21)C(=O)NN1S(=O)(=O)c2ccccc2S1(=O)=O ZINC000003583964 569454405 /nfs/dbraw/zinc/45/44/05/569454405.db2.gz ZYNMLWVSXRYSTI-CYBMUJFWSA-N 0 0 432.479 2.032 10 0 IEAERN C[C@H]1Cc2ccccc2N1C(=O)Cn1c2ccc(S(=O)(=O)N3CCCC3)cc2oc1=O ZINC000009408107 569530480 /nfs/dbraw/zinc/53/04/80/569530480.db2.gz DXXHPAUMFLZMOT-HNNXBMFYSA-N 0 0 441.509 2.357 10 0 IEAERN CC(=O)c1ccc(NC(=O)N[C@H]2CO[C@H]3[C@@H]2OC[C@@H]3n2nnnc2-c2ccccc2)cc1 ZINC000004259582 291330957 /nfs/dbraw/zinc/33/09/57/291330957.db2.gz FCLXZGDATMIISG-VNTMZGSJSA-N 0 0 434.456 2.072 10 0 IEAERN CC(C)NC(=O)N1CCN2C(=O)c3cc(-c4ccc5c(c4)OCO5)ccc3NC(=O)[C@H]2C1 ZINC000004236069 291331042 /nfs/dbraw/zinc/33/10/42/291331042.db2.gz LLFMTTJMCYIMRH-GOSISDBHSA-N 0 0 436.468 2.279 10 0 IEAERN COC(=O)N1c2ccccc2[C@]23CC(=O)C[C@@]4(CCCN(C=O)[C@H]24)CC[C@]13C(=O)OC ZINC000013431709 291333727 /nfs/dbraw/zinc/33/37/27/291333727.db2.gz OMANQXKGUWJXTD-JBJBFBLISA-N 0 0 426.469 2.187 10 0 biogenic IEAERN O=C(COc1ccccc1)N[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2n1cc(CC2CCCCC2)nn1 ZINC000005409852 291337886 /nfs/dbraw/zinc/33/78/86/291337886.db2.gz BOINNIACKFJOMY-JFJDKTSWSA-N 0 0 426.517 2.303 10 0 biogenic IEAERN CS(=O)(=O)c1ccc(OC[C@@]2(C[NH2+]Cc3cccc(Cl)c3)C[C@@H](O)[C@@H](O)C2)cc1 ZINC000107430501 291336479 /nfs/dbraw/zinc/33/64/79/291336479.db2.gz NSTSSPQPBHWJIL-AERCQKQUSA-N 0 0 439.961 2.414 10 0 biogenic IEAERN COc1ccc(/C=C/C(=O)NC(=S)Nc2ccc(S(=O)(=O)N(C)C)cc2)cc1OC ZINC000006286810 193895908 /nfs/dbraw/zinc/89/59/08/193895908.db2.gz XISQYAPCXRTLKN-WUXMJOGZSA-N 0 0 449.554 2.481 10 0 IEAERN CN(Cc1ccccc1)C(=O)[C@H]1CCCN(S(=O)(=O)c2ccc3c(c2)oc(=O)n3C)C1 ZINC000009856279 193909094 /nfs/dbraw/zinc/90/90/94/193909094.db2.gz PLPSBEYABPAAHD-KRWDZBQOSA-N 0 0 443.525 2.191 10 0 IEAERN CC(=O)N1CCC[N@H+](CC[C@H]2CN(C(=O)Cc3cccs3)CC[C@H]2CC(=O)[O-])CC1 ZINC000012481105 519527864 /nfs/dbraw/zinc/52/78/64/519527864.db2.gz IAZIYPWQXNPJNA-OALUTQOASA-N 0 0 435.590 2.174 10 0 biogenic IEAERN CC(=O)N1c2ccc(S(=O)(=O)N3CCCCC3)cc2C[C@@H]1C(=O)Nc1cc(C)on1 ZINC000021023087 519639230 /nfs/dbraw/zinc/63/92/30/519639230.db2.gz OFQZDTUCJJGAJU-GOSISDBHSA-N 0 0 432.502 2.074 10 0 IEAERN CC(C)OCCCn1c2nn(CC(=O)NC3CCCCC3)c(=O)n2c2ccccc2c1=O ZINC000035479966 519765099 /nfs/dbraw/zinc/76/50/99/519765099.db2.gz NAOPMSAJNPXWBX-UHFFFAOYSA-N 0 0 441.532 2.075 10 0 IEAERN CCCC(=O)Nc1ccc(-n2cccc(C(=O)NCCCN3CCOCC3)c2=O)cc1 ZINC000035527197 519877389 /nfs/dbraw/zinc/87/73/89/519877389.db2.gz IXPNYHRANSOPKH-UHFFFAOYSA-N 0 0 426.517 2.028 10 0 IEAERN CCC(=O)N1CCC2(CC1)OC[C@@H](C(=O)NCC(C)C)N2C(=O)c1cccc(OC)c1 ZINC000035990018 521094093 /nfs/dbraw/zinc/09/40/93/521094093.db2.gz HFOAOWATIALANN-IBGZPJMESA-N 0 0 431.533 2.037 10 0 IEAERN CCc1nnc(NC(=O)CN2c3cc(C(=O)N(C)C)ccc3N3CCCC[C@@H]3C2=O)s1 ZINC000035556475 522762109 /nfs/dbraw/zinc/76/21/09/522762109.db2.gz QBPQMLKBLHQCRY-OAHLLOKOSA-N 0 0 442.545 2.147 10 0 IEAERN CN1C(=O)c2cc(C(=O)NCc3ccco3)nn2C[C@]1(C)C(=O)NC1CCCCCC1 ZINC000021875307 523731217 /nfs/dbraw/zinc/73/12/17/523731217.db2.gz LEBBBOLMBSCQGU-JOCHJYFZSA-N 0 0 427.505 2.089 10 0 IEAERN Cc1ccc(N2C(=O)CN(S(C)(=O)=O)C[C@@]2(C)C(=O)NC2CCCCCC2)cc1F ZINC000021522826 524921168 /nfs/dbraw/zinc/92/11/68/524921168.db2.gz AIOOGVMFWXSBAW-NRFANRHFSA-N 0 0 439.553 2.340 10 0 IEAERN COc1cccc(C(=O)N2CCN(c3nc4nonc4nc3N3CCCCCC3)CC2)c1 ZINC000012302746 525804437 /nfs/dbraw/zinc/80/44/37/525804437.db2.gz RRGROEVXBQIPCX-UHFFFAOYSA-N 0 0 437.504 2.364 10 0 IEAERN O=C(NCCN1CCCc2ccccc21)[C@H]1CCCN1c1nnc(N2CCCC2=O)s1 ZINC000021927249 526311950 /nfs/dbraw/zinc/31/19/50/526311950.db2.gz ABBXNEFXJMZPCX-GOSISDBHSA-N 0 0 440.573 2.203 10 0 IEAERN O=C(CCc1nc(CN2CCN(C(=O)c3ccc(Cl)cc3)CC2)no1)N1CCCC1 ZINC000020562534 526650730 /nfs/dbraw/zinc/65/07/30/526650730.db2.gz PBWDLEUAVOYZBB-UHFFFAOYSA-N 0 0 431.924 2.236 10 0 IEAERN O=C(NCCCN1CCOCC1)C1CCN(c2ncc(-c3ccc(F)cc3)cn2)CC1 ZINC000035513307 527669937 /nfs/dbraw/zinc/66/99/37/527669937.db2.gz NRWSFHJPFHUSLK-UHFFFAOYSA-N 0 0 427.524 2.338 10 0 IEAERN CCOC(=O)C1=C2S[C@H](C)C(=O)N2C(N)=C(C(=O)OCC)[C@@H]1c1ccc(OC)cc1 ZINC000009695190 556306549 /nfs/dbraw/zinc/30/65/49/556306549.db2.gz JHWHGRGMALFGBP-RISCZKNCSA-N 0 0 432.498 2.264 10 0 IEAERN Cc1cc(=O)oc2cc(O[C@@H]3O[C@@H]4CO[C@H](c5ccccc5)O[C@@H]4[C@H](O)[C@H]3O)ccc12 ZINC000039937309 556630586 /nfs/dbraw/zinc/63/05/86/556630586.db2.gz KYMNNQAQSAIIPI-YKHMXAMPSA-N 0 0 426.421 2.041 10 0 in-vitro IEAERN C/C=C(\C)CNc1cc(C(=O)NCCn2ccnc2)cc(S(=O)(=O)N2CCCC2)c1 ZINC000014743535 557189124 /nfs/dbraw/zinc/18/91/24/557189124.db2.gz AOQDZLJDUZNVOA-IJUHEHPCSA-N 0 0 431.562 2.476 10 0 IEAERN CCN(CC)C(=O)CCS(=O)(=O)c1cc(Br)cc2c1N(C(C)=O)CC2 ZINC000004757979 557544348 /nfs/dbraw/zinc/54/43/48/557544348.db2.gz XSDLVBKGBYDXND-UHFFFAOYSA-N 0 0 431.352 2.390 10 0 IEAERN Cc1ccc(S(=O)(=O)N[C@@H](CC(=O)N2CCC3(CC2)OCCO3)c2ccco2)cc1 ZINC000002938613 562930857 /nfs/dbraw/zinc/93/08/57/562930857.db2.gz RVLRXPUKQDUONV-SFHVURJKSA-N 0 0 434.514 2.363 10 0 IEAERN CC(C)[C@@H](NC(=O)c1ccc(F)cc1)C(=O)OCC(=O)N1CC(=O)Nc2ccccc21 ZINC000003303639 562933976 /nfs/dbraw/zinc/93/39/76/562933976.db2.gz PMJFRWYKFAUWHA-HXUWFJFHSA-N 0 0 427.432 2.109 10 0 IEAERN COc1ccc(CN2C(=O)c3cccnc3C2=O)cc1S(=O)(=O)N1CCCC[C@H]1C ZINC000009226150 562968273 /nfs/dbraw/zinc/96/82/73/562968273.db2.gz BKSSUWJVUFJNKW-CQSZACIVSA-N 0 0 429.498 2.450 10 0 IEAERN O=C(Cn1c2ccc(Cl)cc2c(=O)n(Cc2ccccc2)c1=O)NC[C@@H]1CCCO1 ZINC000009616293 562974341 /nfs/dbraw/zinc/97/43/41/562974341.db2.gz YNSLHGBKRRUIET-KRWDZBQOSA-N 0 0 427.888 2.160 10 0 IEAERN CCN1c2cc(C(=O)NCCCN3CCOCC3)ccc2[S@@](=O)c2ccccc2C1=O ZINC000020242885 563024254 /nfs/dbraw/zinc/02/42/54/563024254.db2.gz CTHMMJGYXMGVEX-WJOKGBTCSA-N 0 0 441.553 2.286 10 0 IEAERN O=C(c1cccc(Cc2n[nH]c(=O)c3ccccc23)c1F)N1CCN(C(=O)C2CC2)CC1 ZINC000077312051 569293575 /nfs/dbraw/zinc/29/35/75/569293575.db2.gz OXEZBBMVOZEGNT-UHFFFAOYSA-N 0 0 434.471 2.347 10 0 in-vitro IEAERN CC(=O)OC[C@@H]1O[C@H](n2cnc3c2cc(Cl)nc3Cl)[C@@H](OC(C)=O)[C@H]1OC(C)=O ZINC000077319601 569293691 /nfs/dbraw/zinc/29/36/91/569293691.db2.gz QUGRSJQZWTYDHN-SIUGBPQLSA-N 0 0 446.243 2.062 10 0 in-vitro IEAERN COC(=O)c1ccc(CN2CCc3c(C(=O)OC)c(OC(C)C)cc(=O)n3CC2)cc1 ZINC000020210965 569356196 /nfs/dbraw/zinc/35/61/96/569356196.db2.gz GRXWNMGJVNQRRJ-UHFFFAOYSA-N 0 0 428.485 2.267 10 0 IEAERN C[C@H](Oc1cccc2ccccc21)C(=O)NN1S(=O)(=O)c2ccccc2S1(=O)=O ZINC000003583962 569454398 /nfs/dbraw/zinc/45/43/98/569454398.db2.gz ZYNMLWVSXRYSTI-ZDUSSCGKSA-N 0 0 432.479 2.032 10 0 IEAERN CC1(C)O[C@@H]2C[C@H]3[C@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1 ZINC000038940498 569469560 /nfs/dbraw/zinc/46/95/60/569469560.db2.gz XSFJVAJPIHIPKU-YREZUZEHSA-N 0 0 434.504 2.275 10 0 IEAERN COc1cccc(CNC(=O)[C@@H](NS(=O)(=O)c2cccc3nsnc32)C(C)C)c1 ZINC000020280943 569587101 /nfs/dbraw/zinc/58/71/01/569587101.db2.gz MPHDPCUWADHWGV-KRWDZBQOSA-N 0 0 434.543 2.319 10 0 IEAERN Cc1ccc(S(=O)(=O)NC[C@H]2O[C@H](Cc3cc(-c4ccccn4)on3)CC[C@@H]2O)cc1 ZINC000096296035 291337095 /nfs/dbraw/zinc/33/70/95/291337095.db2.gz HHPGNSZACNXXAG-RBDMOPTHSA-N 0 0 443.525 2.475 10 0 biogenic IEAERN CC(=O)Nc1ccc(NC(=O)CN2C(=O)C(C)=C(c3ccc(F)cc3)S2(=O)=O)cc1 ZINC000035534695 519721977 /nfs/dbraw/zinc/72/19/77/519721977.db2.gz BWRGKENITGOAOI-UHFFFAOYSA-N 0 0 431.445 2.326 10 0 IEAERN COCCN1C[C@H](CNC(=O)c2cc(COc3ccc(F)cc3Cl)on2)CC1=O ZINC000012314892 523887626 /nfs/dbraw/zinc/88/76/26/523887626.db2.gz WFEKZQUGQLZDIJ-LBPRGKRZSA-N 0 0 425.844 2.271 10 0 IEAERN COc1ccc(CCn2nc(C(=O)N(C)C)c3c2CCN(Cc2cnn(C)c2C)C3)cc1 ZINC000020537305 523987012 /nfs/dbraw/zinc/98/70/12/523987012.db2.gz YCNHSMDNXGHVKN-UHFFFAOYSA-N 0 0 436.560 2.436 10 0 IEAERN COc1ccc(CN2CCNC(=O)[C@H]2CC(=O)NCCn2ccc3ccccc32)c(F)c1 ZINC000012431749 524034706 /nfs/dbraw/zinc/03/47/06/524034706.db2.gz NWFZKAYGTHRESR-JOCHJYFZSA-N 0 0 438.503 2.296 10 0 IEAERN COc1ccc(OC)c([C@@H]2CN(C(=S)NC3CC3)C[C@@H]2C(=O)NCc2ccccn2)c1 ZINC000036060729 524897297 /nfs/dbraw/zinc/89/72/97/524897297.db2.gz FVEKUKMXQMAPNO-PMACEKPBSA-N 0 0 440.569 2.468 10 0 IEAERN CSCC[C@H](NS(=O)(=O)c1cc(C)ccc1C)C(=O)Nc1ccc(C(N)=O)cc1 ZINC000012748534 525595167 /nfs/dbraw/zinc/59/51/67/525595167.db2.gz GBXYDJKZHUZHAV-KRWDZBQOSA-N 0 0 435.571 2.441 10 0 IEAERN O=C(CCc1nc(CN2CCN(C(=O)c3ccccc3F)CC2)no1)N1CCCCC1 ZINC000020936545 526650670 /nfs/dbraw/zinc/65/06/70/526650670.db2.gz TXALSJZKPYCAFV-UHFFFAOYSA-N 0 0 429.496 2.112 10 0 IEAERN Cc1nonc1OCCNC(=O)[C@@H]1CCC(=O)N(Cc2cccc(C(F)(F)F)c2)C1 ZINC000012596473 526705271 /nfs/dbraw/zinc/70/52/71/526705271.db2.gz FATXKEMSXWIRLH-CQSZACIVSA-N 0 0 426.395 2.331 10 0 IEAERN O=C(Nc1ccc(F)cc1)c1nnc(C(=O)N2CCC[C@@H](C(=O)N3CCCC3)C2)s1 ZINC000033263166 527205532 /nfs/dbraw/zinc/20/55/32/527205532.db2.gz RAJFFHZCFNKEDZ-CYBMUJFWSA-N 0 0 431.493 2.404 10 0 IEAERN CSCC[C@H](NC=O)C(=O)N[C@@H](CC(C)C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000015722316 556545371 /nfs/dbraw/zinc/54/53/71/556545371.db2.gz VCLRMRNGBMXRLZ-ROUUACIJSA-N 0 0 447.557 2.439 10 0 IEAERN CSCC[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(N)=O ZINC000033720027 556567077 /nfs/dbraw/zinc/56/70/77/556567077.db2.gz IHIPHJZMMKKLPF-RBUKOAKNSA-N 0 0 429.542 2.247 10 0 IEAERN Cc1ccccc1C(=O)N(CCS(=O)(=O)N1CCNCC1)C[C@H](C)c1ccccc1 ZINC000046140941 556692232 /nfs/dbraw/zinc/69/22/32/556692232.db2.gz XRLUNAPXQRNDEI-FQEVSTJZSA-N 0 0 429.586 2.476 10 0 IEAERN C/C=C(/C)C(=O)O[C@H]1C(C)=C[C@]23C(=O)[C@H](C=C(CO)[C@@H](O)[C@]12O)[C@H]1[C@@H](C[C@H]3C)C1(C)C ZINC000056898854 556746063 /nfs/dbraw/zinc/74/60/63/556746063.db2.gz VDJHFHXMUKFKET-UXMMOKKRSA-N 0 0 430.541 2.332 10 0 in-vitro IEAERN O=C1Cc2cc(CCN3CCN(C4=NS(=O)(=O)c5ccccc54)CC3)c(Cl)cc2N1 ZINC000034013026 556762811 /nfs/dbraw/zinc/76/28/11/556762811.db2.gz ZVNYBRYFGRKHFN-UHFFFAOYSA-N 0 0 444.944 2.144 10 0 in-vitro IEAERN CCOc1ccc(CN2CCNC(=O)[C@H]2CC(=O)NCc2ccc3nsnc3c2)cc1 ZINC000012089918 557527716 /nfs/dbraw/zinc/52/77/16/557527716.db2.gz BVAYZLMXPDUROG-HXUWFJFHSA-N 0 0 439.541 2.097 10 0 IEAERN CCn1cnc2sc(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)c(C)c2c1=O ZINC000020755942 563025062 /nfs/dbraw/zinc/02/50/62/563025062.db2.gz YUJCEALHRBHAEI-UHFFFAOYSA-N 0 0 440.525 2.473 10 0 IEAERN COC(=O)[C@]1(Cc2ccc3c(c2)C[C@H](C(C)(C)O)O3)OC(=O)C(O)=C1c1ccc(O)cc1 ZINC000035466088 563089903 /nfs/dbraw/zinc/08/99/03/563089903.db2.gz NVAIFFOQCAKMAH-HOYKHHGWSA-N 0 0 440.448 2.447 10 0 IEAERN CCNC(=S)N1CCC([C@@H](NC(=O)c2cccc(OC)c2)C(=O)N2CCCC2)CC1 ZINC000036214528 568977276 /nfs/dbraw/zinc/97/72/76/568977276.db2.gz COEYTEOLFTZWDM-LJQANCHMSA-N 0 0 432.590 2.022 10 0 IEAERN COc1ccc2c(c1OC)[C@@]13CC[N@H+](C)[C@@]14C[C@@H]2O[C@@]4(OC)[C@@H](OC)[C@@H](OC(C)=O)C3 ZINC000238751968 569188725 /nfs/dbraw/zinc/18/87/25/569188725.db2.gz SCWUZSBREAMJGL-XYNXPQAZSA-N 0 0 433.501 2.184 10 0 IEAERN Cc1ccccc1OCC(=O)Nc1cc2c(cc1S(=O)(=O)C(C)C)n(C)c(=O)n2C ZINC000046145799 569586939 /nfs/dbraw/zinc/58/69/39/569586939.db2.gz AMJNULVXNKYKCU-UHFFFAOYSA-N 0 0 431.514 2.385 10 0 IEAERN O=C(Nc1ccccc1)[C@H]1C[C@@H](O)[C@H](O)[C@@H]2N=C(Nc3ccc4c(c3)OCO4)S[C@@H]21 ZINC000008636463 291338619 /nfs/dbraw/zinc/33/86/19/291338619.db2.gz IAXMDYNWVLZKBJ-AQQQZIQISA-N 0 0 427.482 2.048 10 0 IEAERN Cc1ccc(Cn2c3nnc(CCC(=O)N4CCOCC4)n3c3ccccc3c2=O)cc1 ZINC000009831393 193898849 /nfs/dbraw/zinc/89/88/49/193898849.db2.gz LIDYKMHBTMXTEZ-UHFFFAOYSA-N 0 0 431.496 2.192 10 0 IEAERN O=C(c1ccc(Cn2c(=O)[nH]c3ccsc3c2=O)cc1)N1CCN(c2ccccn2)CC1 ZINC000004790155 132274238 /nfs/dbraw/zinc/27/42/38/132274238.db2.gz QVWLYJAQUDREIL-UHFFFAOYSA-N 0 0 447.520 2.157 10 0 IEAERN O=C(Nc1ccc(N2CCOCC2)cc1)[C@H]1CCCN1S(=O)(=O)c1ccc(F)cc1 ZINC000009717178 132327400 /nfs/dbraw/zinc/32/74/00/132327400.db2.gz ZZNIWRYNXZGSQN-HXUWFJFHSA-N 0 0 433.505 2.454 10 0 IEAERN CC1(C)O[C@H]2OC(COC(=O)c3ccccc3)(COC(=O)c3ccccc3)[C@@H](O)[C@@H]2O1 ZINC000022049830 520613432 /nfs/dbraw/zinc/61/34/32/520613432.db2.gz DIPIPCAFIWGEHH-WFXMLNOXSA-N 0 0 428.437 2.308 10 0 in-vitro IEAERN COc1cc(-c2nc3c([nH]c(=O)n3C3CCCCC3)c(C(N)=O)n2)cc(OC)c1OC ZINC000021036465 521903239 /nfs/dbraw/zinc/90/32/39/521903239.db2.gz IRTDXBBOBHYPDX-UHFFFAOYSA-N 0 0 427.461 2.417 10 0 IEAERN CCc1nnc(NC(=O)CN2c3cc(C(=O)N(C)C)ccc3N3CCCC[C@H]3C2=O)s1 ZINC000035556478 522762165 /nfs/dbraw/zinc/76/21/65/522762165.db2.gz QBPQMLKBLHQCRY-HNNXBMFYSA-N 0 0 442.545 2.147 10 0 IEAERN COCC(=O)Nc1c2cc(NCc3ccc4c(c3)OCCO4)cnc2n(C)c1C(=O)OC ZINC000014530794 522779637 /nfs/dbraw/zinc/77/96/37/522779637.db2.gz GRIMFNSDPOVEOX-UHFFFAOYSA-N 0 0 440.456 2.328 10 0 IEAERN COC(=O)CN1C(=O)[C@@]2(c3ccccc3-c3oc(N)nc32)c2c1c1ccccc1oc2=O ZINC000020220531 523171460 /nfs/dbraw/zinc/17/14/60/523171460.db2.gz XGFAMAKRHQETKT-QHCPKHFHSA-N 0 0 429.388 2.198 10 0 IEAERN COc1ccc(-c2noc(CC(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)n2)cc1 ZINC000020515887 523282875 /nfs/dbraw/zinc/28/28/75/523282875.db2.gz FLRVMCHYWOOQOM-UHFFFAOYSA-N 0 0 436.468 2.361 10 0 IEAERN Cc1cc(C)n(CC(=O)N2CCC([C@]3(Cc4ccccc4Cl)NC(=O)NC3=O)CC2)n1 ZINC000011841913 524502206 /nfs/dbraw/zinc/50/22/06/524502206.db2.gz IMJHAFHNVJCYIH-QFIPXVFZSA-N 0 0 443.935 2.213 10 0 IEAERN Cc1ccc(N2C(=O)CN(S(C)(=O)=O)C[C@]2(C)C(=O)NC2CCCCCC2)cc1F ZINC000021522827 524919819 /nfs/dbraw/zinc/91/98/19/524919819.db2.gz AIOOGVMFWXSBAW-OAQYLSRUSA-N 0 0 439.553 2.340 10 0 IEAERN Cc1ccc(N2C(=O)N(CC(=O)N3CCC(C)CC3)[C@@H]3CS(=O)(=O)C[C@H]32)cc1Cl ZINC000020848709 524923741 /nfs/dbraw/zinc/92/37/41/524923741.db2.gz AVXGPUGXTFBQJK-QZTJIDSGSA-N 0 0 439.965 2.315 10 0 IEAERN Cc1nc(-c2cc(S(=O)(=O)NC[C@H]3CCCO3)cn2C)sc1C(=O)N1CCCC1 ZINC000035528104 526562102 /nfs/dbraw/zinc/56/21/02/526562102.db2.gz MXQDKYBYQARGBG-CQSZACIVSA-N 0 0 438.575 2.150 10 0 IEAERN O=C(Nc1ccc(F)cc1)[C@H]1CCCN1S(=O)(=O)c1ccc(-c2ccc(=O)[nH]n2)s1 ZINC000021531715 527203863 /nfs/dbraw/zinc/20/38/63/527203863.db2.gz SVSUSTMEVMVWMK-OAHLLOKOSA-N 0 0 448.501 2.429 10 0 IEAERN O=C(Cn1cc(NC(=O)c2ccccc2F)cn1)N1CCN(C(=O)c2cccs2)CC1 ZINC000014958942 527368934 /nfs/dbraw/zinc/36/89/34/527368934.db2.gz SCGLRSPGUANGAV-UHFFFAOYSA-N 0 0 441.488 2.321 10 0 IEAERN O=C([O-])C[C@@H]1CCN(C(=O)C2CCC2)C[C@@H]1CC[N@H+]1C[C@H]2C[C@H](Cn3c(=O)cccc32)C1 ZINC000012480847 527628284 /nfs/dbraw/zinc/62/82/84/527628284.db2.gz XJBFQDJFGPWTOD-ZIBCJSCZSA-N 0 0 441.572 2.397 10 0 IEAERN O=C(N[C@H](CO)Cc1ccccc1)c1ccccc1C(=O)N[C@H](CO)Cc1ccccc1 ZINC000003199483 555897538 /nfs/dbraw/zinc/89/75/38/555897538.db2.gz LFQXGOKQDHBMBT-VXKWHMMOSA-N 0 0 432.520 2.353 10 0 IEAERN O=C(NCc1ccccc1)C(=O)Nc1cccc(NC(=O)C(=O)NCc2ccccc2)c1 ZINC000009236052 556263726 /nfs/dbraw/zinc/26/37/26/556263726.db2.gz GXVQVABWGBXNSF-UHFFFAOYSA-N 0 0 430.464 2.196 10 0 IEAERN CCOC(=O)C1=C2S[C@H](C)C(=O)N2C(N)=C(C(=O)OCC)[C@H]1c1ccc(OC)cc1 ZINC000009695188 556306728 /nfs/dbraw/zinc/30/67/28/556306728.db2.gz JHWHGRGMALFGBP-BXUZGUMPSA-N 0 0 432.498 2.264 10 0 IEAERN COCCNC(=O)c1nc2c(=O)n(Cc3cccc(Cl)c3)c3cc(C)ccc3n2n1 ZINC000033274340 556558303 /nfs/dbraw/zinc/55/83/03/556558303.db2.gz QXASRHIJIVKTFM-UHFFFAOYSA-N 0 0 425.876 2.431 10 0 IEAERN C[C@@H](CN(CCS(=O)(=O)N1CCNCC1)C(=O)Cc1cccs1)c1ccccc1 ZINC000046140946 556692133 /nfs/dbraw/zinc/69/21/33/556692133.db2.gz QPEGJDFMSNDADN-SFHVURJKSA-N 0 0 435.615 2.158 10 0 IEAERN C[C@H](CN(CCS(=O)(=O)N1CCNCC1)C(=O)Cc1cccs1)c1ccccc1 ZINC000046140947 556692156 /nfs/dbraw/zinc/69/21/56/556692156.db2.gz QPEGJDFMSNDADN-GOSISDBHSA-N 0 0 435.615 2.158 10 0 IEAERN COc1ccc(Cl)cc1NC(=O)COC(=O)[C@@H](C)N1C(=O)[C@@H]2[C@@H]3CC[C@@H](C3)[C@@H]2C1=O ZINC000020312469 557007653 /nfs/dbraw/zinc/00/76/53/557007653.db2.gz GPYWZWZCCUUMRU-WSKYAAMJSA-N 0 0 434.876 2.250 10 0 IEAERN COc1ccc(CCN2C[C@]34C=C[C@H](O3)[C@@H](C(=O)NCc3ccccc3)[C@H]4C2=O)cc1OC ZINC000097964603 557231047 /nfs/dbraw/zinc/23/10/47/557231047.db2.gz ALWWKNUGHAHFPQ-VBZBYZBJSA-N 0 0 448.519 2.345 10 0 IEAERN COC(=O)c1c(OC[C@H]2CCCCO2)cc(=O)n2c1CCN(C(=O)c1cccs1)CC2 ZINC000012036341 557524666 /nfs/dbraw/zinc/52/46/66/557524666.db2.gz FZAODXOOADJOKM-OAHLLOKOSA-N 0 0 446.525 2.343 10 0 IEAERN CCC(C)(C)NC(=O)[C@@H](c1cccnc1)N(CCOC)C(=O)Cn1nnc2ccccc21 ZINC000006547906 562947248 /nfs/dbraw/zinc/94/72/48/562947248.db2.gz CYMMKSIBFVNHHV-OAQYLSRUSA-N 0 0 438.532 2.347 10 0 IEAERN O=C(NCc1cccs1)c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1 ZINC000009950986 562977828 /nfs/dbraw/zinc/97/78/28/562977828.db2.gz HRWZVMCKYICRCA-UHFFFAOYSA-N 0 0 435.571 2.299 10 0 IEAERN Cn1c2[nH]c(S[C@@H](C(=O)c3ccccc3)[C@@H](O)c3ccccc3)nc2c(=O)n(C)c1=O ZINC000000639429 568880113 /nfs/dbraw/zinc/88/01/13/568880113.db2.gz APNUNSPGGUIIAQ-FUHWJXTLSA-N 0 0 436.493 2.038 10 0 IEAERN O=C(NCc1ccccn1)c1ccc(CN2CCN(Cc3ccccc3)C(=O)C2=O)cc1 ZINC000065306509 569133251 /nfs/dbraw/zinc/13/32/51/569133251.db2.gz QIXIQXWJXZOIKT-UHFFFAOYSA-N 0 0 428.492 2.383 10 0 IEAERN O=C(Cn1c(=O)oc2cc(S(=O)(=O)N3CCCCCC3)ccc21)Nc1ccccn1 ZINC000009408058 569182969 /nfs/dbraw/zinc/18/29/69/569182969.db2.gz TVIZGRPMKDJZCN-UHFFFAOYSA-N 0 0 430.486 2.193 10 0 IEAERN CO[C@@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@@H](OC(C)=O)[C@H]1NC(=O)c1ccccc1 ZINC000032107287 569257491 /nfs/dbraw/zinc/25/74/91/569257491.db2.gz MNUGDOQTEFDKKG-LCDLLCBDSA-N 0 0 427.453 2.202 10 0 IEAERN CO[C@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@@H](OC(C)=O)[C@H]1NC(=O)c1ccccc1 ZINC000048547019 569258338 /nfs/dbraw/zinc/25/83/38/569258338.db2.gz MNUGDOQTEFDKKG-NGJIECEZSA-N 0 0 427.453 2.202 10 0 IEAERN Cc1ccc(NS(=O)(=O)c2ccccc2)c(=O)n1CC(=O)NCc1ccccc1F ZINC000096386519 569398626 /nfs/dbraw/zinc/39/86/26/569398626.db2.gz DAHSVSPLCVSGFR-UHFFFAOYSA-N 0 0 429.473 2.413 10 0 IEAERN Cc1oc(-c2n[nH]cc2C(=O)N2CCCC2)cc1S(=O)(=O)NCCc1ccccn1 ZINC000097161269 569403110 /nfs/dbraw/zinc/40/31/10/569403110.db2.gz LMFAEVCRQUIYNF-UHFFFAOYSA-N 0 0 429.502 2.130 10 0 IEAERN CN(Cc1ccccc1)C(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc3c(c2)oc(=O)n3C)C1 ZINC000009856282 569571604 /nfs/dbraw/zinc/57/16/04/569571604.db2.gz PLPSBEYABPAAHD-QGZVFWFLSA-N 0 0 443.525 2.191 10 0 IEAERN CCS(=O)(=O)Nc1ccc(N2CCC(CC[NH+]3CCOCC3)CC2)c(C(=O)[O-])c1 ZINC000032962265 569584477 /nfs/dbraw/zinc/58/44/77/569584477.db2.gz RLFSSAFBPNHGPW-UHFFFAOYSA-N 0 0 425.551 2.085 10 0 IEAERN CC(=O)N1CCN(C(=O)C[C@@H]2C[C@@H](C(C)C)[C@H](CNS(=O)(=O)C(C)C)C=C2C)CC1 ZINC000030879826 291330576 /nfs/dbraw/zinc/33/05/76/291330576.db2.gz CDPBRCUDUTVAOQ-ACRUOGEOSA-N 0 0 441.638 2.250 10 0 IEAERN O=C(NC[C@H]1O[C@H](Cc2cc(-c3ccccn3)on2)CC[C@@H]1O)c1ccc2c(c1)OCO2 ZINC000077263059 291338024 /nfs/dbraw/zinc/33/80/24/291338024.db2.gz PHYWOKBIYYHKLF-SGXKBVARSA-N 0 0 437.452 2.346 10 0 biogenic IEAERN O=C(Nc1ccc(N2CCOCC2)cc1)[C@@H]1CCCN1S(=O)(=O)c1ccc(F)cc1 ZINC000009717177 132327365 /nfs/dbraw/zinc/32/73/65/132327365.db2.gz ZZNIWRYNXZGSQN-FQEVSTJZSA-N 0 0 433.505 2.454 10 0 IEAERN CC(C)NC(=O)CCn1c2nn(Cc3ccc(Cl)cc3)c(=O)n2c2ccccc2c1=O ZINC000033291885 519704445 /nfs/dbraw/zinc/70/44/45/519704445.db2.gz NSMLKHXFFPJQAI-UHFFFAOYSA-N 0 0 439.903 2.427 10 0 IEAERN CN(CC(=O)NCc1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)NC(=O)CCS2 ZINC000021531839 522483270 /nfs/dbraw/zinc/48/32/70/522483270.db2.gz PMDFGZPGJMIIND-UHFFFAOYSA-N 0 0 437.518 2.197 10 0 IEAERN O=C(c1ccc([C@H]2Nc3ccccc3S(=O)(=O)N2)cc1)N1CCN(c2ccccn2)CC1 ZINC000033063248 556818810 /nfs/dbraw/zinc/81/88/10/556818810.db2.gz CBBJGXQTYCPTDV-QFIPXVFZSA-N 0 0 449.536 2.447 10 0 IEAERN COc1ccc(Cl)cc1NC(=O)COC(=O)[C@H](C)N1C(=O)[C@@H]2[C@@H]3CC[C@@H](C3)[C@@H]2C1=O ZINC000020312475 557007802 /nfs/dbraw/zinc/00/78/02/557007802.db2.gz GPYWZWZCCUUMRU-XDEUHCRFSA-N 0 0 434.876 2.250 10 0 IEAERN Cc1nonc1CN(C)C(=O)C[C@H]1C(=O)NCCN1CC(c1ccccc1)c1ccccc1 ZINC000014957634 557221590 /nfs/dbraw/zinc/22/15/90/557221590.db2.gz RWFHORJSZXTMOC-QHCPKHFHSA-N 0 0 447.539 2.359 10 0 IEAERN Cc1nonc1CN(C)C(=O)C[C@@H]1C(=O)NCCN1CC(c1ccccc1)c1ccccc1 ZINC000014957641 557221629 /nfs/dbraw/zinc/22/16/29/557221629.db2.gz RWFHORJSZXTMOC-HSZRJFAPSA-N 0 0 447.539 2.359 10 0 IEAERN CN(C(=O)CN(CCO)CCO)c1ccc(Cl)cc1C(=O)c1ccccc1Cl ZINC000001999563 562925469 /nfs/dbraw/zinc/92/54/69/562925469.db2.gz BYWMOMBWRFUAMC-UHFFFAOYSA-N 0 0 425.312 2.474 10 0 in-man IEAERN COc1ccc(C[C@@H](NC(C)=O)C(=O)N2CCN(C(=O)N(C(C)C)C(C)C)CC2)cc1 ZINC000004897600 562943671 /nfs/dbraw/zinc/94/36/71/562943671.db2.gz OPRFDXSKBHNXKZ-OAQYLSRUSA-N 0 0 432.565 2.125 10 0 IEAERN COc1c(C)cnc(CN2CC(=O)N(CCN3CCCC3)c3c(Cl)nc(N)nc32)c1C ZINC000043009657 563116340 /nfs/dbraw/zinc/11/63/40/563116340.db2.gz WEMJPGUSIFGFEO-UHFFFAOYSA-N 0 0 445.955 2.182 10 0 IEAERN C[C@@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)NCc4ccco4)cn1c32 ZINC000072134880 563164049 /nfs/dbraw/zinc/16/40/49/563164049.db2.gz KUOAIVBHAWZENK-CQSZACIVSA-N 0 0 440.475 2.369 10 0 IEAERN Cc1cccc2[nH]c(CCNC(=O)C[C@H]3C(=O)NCCN3Cc3cccc(F)c3F)nc21 ZINC000015070867 568635822 /nfs/dbraw/zinc/63/58/22/568635822.db2.gz IAARWCWOOXCMIH-SFHVURJKSA-N 0 0 441.482 2.199 10 0 IEAERN CC[C@@H](C)NC(=O)C1CCN(S(=O)(=O)c2cc(C(=O)N3CCCC3)cs2)CC1 ZINC000085641254 568828774 /nfs/dbraw/zinc/82/87/74/568828774.db2.gz IBPYOIXYVGLAKX-CQSZACIVSA-N 0 0 427.592 2.300 10 0 IEAERN COc1cccc(C(=O)N[C@H](C(=O)NCc2ccco2)C2CCN(C(=O)C3CC3)CC2)c1 ZINC000036211046 568976943 /nfs/dbraw/zinc/97/69/43/568976943.db2.gz MYGYQLGEULNTMP-NRFANRHFSA-N 0 0 439.512 2.352 10 0 IEAERN CC[C@]1(N2CCN(C(=O)c3cccc(C(F)(F)F)c3)CC2)CCN(S(C)(=O)=O)C1 ZINC000065292135 569130565 /nfs/dbraw/zinc/13/05/65/569130565.db2.gz JJBQFVIDBMRCBI-SFHVURJKSA-N 0 0 433.496 2.277 10 0 IEAERN COCCCNC(=O)CCc1nnc2n1c1ccccc1c(=O)n2CCc1ccccc1 ZINC000009831358 569298155 /nfs/dbraw/zinc/29/81/55/569298155.db2.gz BUCOGFLXSNPTEV-UHFFFAOYSA-N 0 0 433.512 2.372 10 0 IEAERN COCCCNC(=O)CCc1nnc2n1c1ccccc1c(=O)n2Cc1ccc(F)cc1 ZINC000009831320 569298236 /nfs/dbraw/zinc/29/82/36/569298236.db2.gz WTHYZUNCHQMHFK-UHFFFAOYSA-N 0 0 437.475 2.317 10 0 IEAERN O=C(CCc1nnc2n1c1ccccc1c(=O)n2CCc1ccccc1)N1CCOCC1 ZINC000009831343 569298251 /nfs/dbraw/zinc/29/82/51/569298251.db2.gz MEOPMPZRMBDRGF-UHFFFAOYSA-N 0 0 431.496 2.078 10 0 IEAERN CC1CCN(C(=O)Cn2cnc3ccc(S(=O)(=O)N4CCC(C)CC4)cc3c2=O)CC1 ZINC000020104539 569334145 /nfs/dbraw/zinc/33/41/45/569334145.db2.gz GWQXRFMJGHYJQD-UHFFFAOYSA-N 0 0 446.573 2.076 10 0 IEAERN COc1ccc(NC(=O)CN2c3cc(S(=O)(=O)N(C)C)sc3SCC2=O)cc1 ZINC000033131541 569584642 /nfs/dbraw/zinc/58/46/42/569584642.db2.gz WULCIEQPRXJCOJ-UHFFFAOYSA-N 0 0 441.556 2.084 10 0 IEAERN