smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1cc(NS(=O)(=O)c2ccc(NC(=O)COc3ccc(C)cc3Br)cc2)nc(OC)n1 ZINC000000673706 551520134 /nfs/dbraw/zinc/52/01/34/551520134.db2.gz IXIRLJJESOBRQK-UHFFFAOYSA-N 0 2 537.392 3.383 50 0 KGAALN CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(S(=O)(=O)c4ccc(Br)cc4)CC3)cc21 ZINC000000686352 132223731 /nfs/dbraw/zinc/22/37/31/132223731.db2.gz PZMDOSRYUHVUNU-UHFFFAOYSA-N 0 2 538.395 3.132 50 0 KGAALN COc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3I)cc2)ncn1 ZINC000000705496 551531351 /nfs/dbraw/zinc/53/13/51/551531351.db2.gz NIYQGBNSWMKUQI-UHFFFAOYSA-N 0 2 510.313 3.143 50 0 KGAALN COc1cc(NS(=O)(=O)c2ccc(NC(=O)c3cccc(I)c3)cc2)nc(OC)n1 ZINC000000710360 551533121 /nfs/dbraw/zinc/53/31/21/551533121.db2.gz VFCZILZQHMZXKZ-UHFFFAOYSA-N 0 2 540.339 3.152 50 0 KGAALN COc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3cccc(I)c3)cc2)nn1 ZINC000000710361 551533131 /nfs/dbraw/zinc/53/31/31/551533131.db2.gz SCYCWYNFRPPNAA-UHFFFAOYSA-N 0 2 510.313 3.143 50 0 KGAALN CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=S)NC(=O)c4ccccc4Cl)CC3)cc21 ZINC000000717294 551534778 /nfs/dbraw/zinc/53/47/78/551534778.db2.gz YZVIRISNWADVOU-UHFFFAOYSA-N 0 2 516.982 3.349 50 0 KGAALN CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=S)NC(=O)c4ccccc4Br)CC3)cc21 ZINC000000719854 551536459 /nfs/dbraw/zinc/53/64/59/551536459.db2.gz KHDBEWKALZMIDG-UHFFFAOYSA-N 0 2 561.433 3.458 50 0 KGAALN CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=S)NC(=O)c4cccc(Br)c4)CC3)cc21 ZINC000000720108 551536921 /nfs/dbraw/zinc/53/69/21/551536921.db2.gz YBCDQFUECPOAPX-UHFFFAOYSA-N 0 2 561.433 3.458 50 0 KGAALN COc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3I)cc2)nc(OC)n1 ZINC000000945110 551588409 /nfs/dbraw/zinc/58/84/09/551588409.db2.gz ZTHCXWBKGCGJGY-UHFFFAOYSA-N 0 2 540.339 3.152 50 0 KGAALN CCC(=O)NC(Nc1ccc(S(=O)(=O)Nc2ccc(OC)nn2)cc1)(C(F)(F)F)C(F)(F)F ZINC000000978357 551591458 /nfs/dbraw/zinc/59/14/58/551591458.db2.gz YUVAMFAVOIXPRV-UHFFFAOYSA-N 0 2 501.409 3.045 50 0 KGAALN COC(=O)c1cc(S(=O)c2cc(Br)c(O)c(C(=O)OC)c2)cc(Br)c1O ZINC000000988744 551593127 /nfs/dbraw/zinc/59/31/27/551593127.db2.gz JSWLNHUXAYTINW-UHFFFAOYSA-N 0 2 508.140 3.363 50 0 KGAALN CCOc1cc(/C=C2/C(=O)NN(c3ccc(C(=O)OC)cc3)C2=O)cc(Br)c1OC(C)=O ZINC000000995431 551594253 /nfs/dbraw/zinc/59/42/53/551594253.db2.gz OTLDNLFSJJBOJP-SXGWCWSVSA-N 0 2 503.305 3.021 50 0 KGAALN CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=S)Nc4ccc5c(c4)OCCO5)CC3)cc21 ZINC000001051161 551600025 /nfs/dbraw/zinc/60/00/25/551600025.db2.gz OFVZOFAYQHOFPV-UHFFFAOYSA-N 0 2 512.563 3.149 50 0 KGAALN COc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(OC)c(Br)c3)cc2)nc(OC)n1 ZINC000001087147 551606654 /nfs/dbraw/zinc/60/66/54/551606654.db2.gz BWSJDVPVLUEDBD-UHFFFAOYSA-N 0 2 523.365 3.318 50 0 KGAALN COc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(OC)c(I)c3)cc2)nc(OC)n1 ZINC000001185170 551621147 /nfs/dbraw/zinc/62/11/47/551621147.db2.gz QBQAPRIRZJEUJL-UHFFFAOYSA-N 0 2 570.365 3.160 50 0 KGAALN CCOC(=O)NC(Nc1ccc(S(=O)(=O)Nc2ccc(OC)nn2)cc1)(C(F)(F)F)C(F)(F)F ZINC000001644570 551687615 /nfs/dbraw/zinc/68/76/15/551687615.db2.gz WARAZUWQEANOJS-UHFFFAOYSA-N 0 2 517.408 3.265 50 0 KGAALN CCCC(=O)NC(Nc1ccc(S(=O)(=O)Nc2ccc(OC)nn2)cc1)(C(F)(F)F)C(F)(F)F ZINC000001645398 551687624 /nfs/dbraw/zinc/68/76/24/551687624.db2.gz SZSRZXZCOJFVEG-UHFFFAOYSA-N 0 2 515.436 3.435 50 0 KGAALN COc1cc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3c(C)onc3-c3ccccc3)cc2)nc(OC)n1 ZINC000001740345 551691537 /nfs/dbraw/zinc/69/15/37/551691537.db2.gz YVMNQRDYXOQEMY-UHFFFAOYSA-N 0 2 554.610 3.385 50 0 KGAALN Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(S(=O)(=O)N4CCCCC4)cc3)cc2)no1 ZINC000001747071 551692202 /nfs/dbraw/zinc/69/22/02/551692202.db2.gz XFWZYTNMIOZJRQ-UHFFFAOYSA-N 0 2 504.590 3.211 50 0 KGAALN O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1ccc(S(=O)(=O)N2CCCCC2)cc1 ZINC000001748696 551692451 /nfs/dbraw/zinc/69/24/51/551692451.db2.gz CDNPKWYVUROQNB-UHFFFAOYSA-N 0 2 506.631 3.371 50 0 KGAALN COc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(S(=O)(=O)N4CCCCCC4)cc3)cc2)ncn1 ZINC000001774948 551697319 /nfs/dbraw/zinc/69/73/19/551697319.db2.gz MDXKUQPJZVHCDV-UHFFFAOYSA-N 0 2 545.643 3.103 50 0 KGAALN COc1cc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3ccccc3I)cc2)nc(OC)n1 ZINC000001838567 551713044 /nfs/dbraw/zinc/71/30/44/551713044.db2.gz YZRQZTKLZOBQOM-UHFFFAOYSA-N 0 2 599.432 3.026 50 0 KGAALN Cc1cc(NS(=O)(=O)c2ccc(NC(=O)CSc3nnc(-c4cccc(OC(C)C)c4)n3N)cc2)nc(C)n1 ZINC000001885575 551725463 /nfs/dbraw/zinc/72/54/63/551725463.db2.gz QVCOBAMLCHXYFJ-UHFFFAOYSA-N 0 2 568.685 3.385 50 0 KGAALN COc1cc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3ccc(Br)cc3)cc2)nc(OC)n1 ZINC000001898897 551729568 /nfs/dbraw/zinc/72/95/68/551729568.db2.gz TZDHMPWNUDOSHN-UHFFFAOYSA-N 0 2 552.432 3.184 50 0 KGAALN CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(S(=O)(=O)N(CC)CC)cc3)cc2)s1 ZINC000002026542 551736635 /nfs/dbraw/zinc/73/66/35/551736635.db2.gz VTWROZIAUPVUKI-UHFFFAOYSA-N 0 2 523.662 3.184 50 0 KGAALN CCc1nnc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3ccc(OC)c(OC)c3)cc2)s1 ZINC000002196033 551791957 /nfs/dbraw/zinc/79/19/57/551791957.db2.gz DTVIKMRDPQVQIP-UHFFFAOYSA-N 0 2 507.619 3.045 50 0 KGAALN COc1cc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3c(C)onc3-c3ccccc3)cc2)ncn1 ZINC000002226799 551797109 /nfs/dbraw/zinc/79/71/09/551797109.db2.gz DHYGSNRABMNEHR-UHFFFAOYSA-N 0 2 524.584 3.376 50 0 KGAALN CCn1c(SCC(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)nc(C)n3)cc2)nnc1-c1ccco1 ZINC000002265103 551804531 /nfs/dbraw/zinc/80/45/31/551804531.db2.gz SWROCIOCHRZWIJ-UHFFFAOYSA-N 0 2 513.605 3.496 50 0 KGAALN COc1cc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3ccc(Cl)cc3)cc2)nc(OC)n1 ZINC000002266192 552085475 /nfs/dbraw/zinc/08/54/75/552085475.db2.gz UQXRLMSBUSWCIJ-UHFFFAOYSA-N 0 2 507.981 3.075 50 0 KGAALN CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=S)NC(=O)Cc4ccc(Cl)cc4)CC3)cc21 ZINC000002316316 552092745 /nfs/dbraw/zinc/09/27/45/552092745.db2.gz YVZDPMOQPJVICD-UHFFFAOYSA-N 0 2 531.009 3.278 50 0 KGAALN CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=S)NC(=O)c4ccc(Cl)cc4)CC3)cc21 ZINC000002316708 552092999 /nfs/dbraw/zinc/09/29/99/552092999.db2.gz JZWDIAFQXZPNRG-UHFFFAOYSA-N 0 2 516.982 3.349 50 0 KGAALN CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=S)Nc4ccc(C(=O)OC)cc4)CC3)cc21 ZINC000002325979 552095207 /nfs/dbraw/zinc/09/52/07/552095207.db2.gz ZFCYVPKEGGPPFR-UHFFFAOYSA-N 0 2 512.563 3.164 50 0 KGAALN Cc1c(NC(=O)CCC(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)c(=O)n(-c2ccccc2)n1C ZINC000002346967 552099204 /nfs/dbraw/zinc/09/92/04/552099204.db2.gz MSZUWCHCQAGUOS-UHFFFAOYSA-N 0 2 540.627 3.099 50 0 KGAALN COc1cc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3ccc(Br)cc3)cc2)ncn1 ZINC000002347988 552099444 /nfs/dbraw/zinc/09/94/44/552099444.db2.gz JVQBXBLYEMYDIT-UHFFFAOYSA-N 0 2 522.406 3.175 50 0 KGAALN CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=S)Nc4cc(OC)ccc4OC)CC3)cc21 ZINC000002356734 552101245 /nfs/dbraw/zinc/10/12/45/552101245.db2.gz OQAXJEKJDSMWFQ-UHFFFAOYSA-N 0 2 514.579 3.395 50 0 KGAALN COc1cc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)C=Cc3ccc(C)cc3)cc2)nc(OC)n1 ZINC000002362589 552102961 /nfs/dbraw/zinc/10/29/61/552102961.db2.gz MDWWERIZDYAKIV-MDWZMJQESA-N 0 2 513.601 3.129 50 0 KGAALN Cc1cc(NS(=O)(=O)c2ccc(NC(=O)CSc3nnc(-c4cccs4)n3C)cc2)nc(C)n1 ZINC000002389158 552108593 /nfs/dbraw/zinc/10/85/93/552108593.db2.gz XYGNEVIPYUIHKV-UHFFFAOYSA-N 0 2 515.646 3.482 50 0 KGAALN CCn1c(SCC(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)nc(C)n3)cc2)nnc1-c1ccncc1 ZINC000002391472 552109126 /nfs/dbraw/zinc/10/91/26/552109126.db2.gz ZLERZRKOSVRHAN-UHFFFAOYSA-N 0 2 524.632 3.298 50 0 KGAALN COc1ccc(-c2nnc(SCC(=O)Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)n2C)cc1 ZINC000002453443 552124167 /nfs/dbraw/zinc/12/41/67/552124167.db2.gz PYROSNGMURUKHU-UHFFFAOYSA-N 0 2 516.630 3.479 50 0 KGAALN COc1ccc(/C=C/C(=O)NC(=S)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)cc1OC ZINC000002461607 1059020281 /nfs/dbraw/zinc/02/02/81/1059020281.db2.gz HONNFAIPFOKLDJ-ONNFQVAWSA-N 0 2 504.615 3.488 50 0 KGAALN O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1cccc(S(=O)(=O)N2CCCCC2)c1 ZINC000002654501 552148425 /nfs/dbraw/zinc/14/84/25/552148425.db2.gz VNDUKEIKFFYWMM-UHFFFAOYSA-N 0 2 506.631 3.371 50 0 KGAALN Nn1c(SCC(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)nnc1-c1ccccc1Cl ZINC000002654690 552148395 /nfs/dbraw/zinc/14/83/95/552148395.db2.gz ZDVFKOXZYATFKP-UHFFFAOYSA-N 0 2 522.037 3.300 50 0 KGAALN CN(C)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)c1 ZINC000002654913 552148588 /nfs/dbraw/zinc/14/85/88/552148588.db2.gz SDGXLNGBIYFBMF-UHFFFAOYSA-N 0 2 501.011 3.100 50 0 KGAALN CC(=O)Nc1ccc(S(=O)(=O)Nc2nc(CN3CCOCC3)nc3sc4c(c32)CCCC4)cc1 ZINC000002659766 552150008 /nfs/dbraw/zinc/15/00/08/552150008.db2.gz MRBYYQAVYUZLBL-UHFFFAOYSA-N 0 2 501.634 3.162 50 0 KGAALN Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3cc4c(nc5ccccn5c4=O)s3)cc2)nc(C)n1 ZINC000002722856 552165660 /nfs/dbraw/zinc/16/56/60/552165660.db2.gz YFJDBADPDZAJDI-UHFFFAOYSA-N 0 2 506.569 3.369 50 0 KGAALN COc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cn4cc(Br)cn4)o3)cc2)nc(OC)n1 ZINC000002743135 552172248 /nfs/dbraw/zinc/17/22/48/552172248.db2.gz IACLDFIWCFKGSS-UHFFFAOYSA-N 0 2 563.390 3.147 50 0 KGAALN Cc1nccc(NS(=O)(=O)c2ccc(NC(=O)[C@@]3(C)CC3(Br)Br)cc2)n1 ZINC000002772809 552185457 /nfs/dbraw/zinc/18/54/57/552185457.db2.gz WOKBMIFHQIUSND-OAHLLOKOSA-N 0 2 504.204 3.420 50 0 KGAALN COc1cc(NS(=O)(=O)c2ccc(NC(=O)c3cnn4c3nc(C3CC3)cc4C(F)F)cc2)ncn1 ZINC000002781732 552188486 /nfs/dbraw/zinc/18/84/86/552188486.db2.gz PQJGJVODUHTEOF-UHFFFAOYSA-N 0 2 515.502 3.396 50 0 KGAALN COc1ccc(OC)c(NS(=O)(=O)c2cc(S(=O)(=O)Nc3cc(OC)ccc3OC)c(OC)cc2OC)c1 ZINC000002865659 552205211 /nfs/dbraw/zinc/20/52/11/552205211.db2.gz KSECHRKNBYDBJG-UHFFFAOYSA-N 0 2 568.626 3.340 50 0 KGAALN O=C(c1ccc2c(c1)[nH]c(=S)n(Cc1ccco1)c2=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1 ZINC000002971626 552244696 /nfs/dbraw/zinc/24/46/96/552244696.db2.gz JZSMEHNONYVDSY-UHFFFAOYSA-N 0 2 504.568 3.387 50 0 KGAALN NS(=O)(=O)c1ccc(CCNC(=O)c2ccc3c(c2)[nH]c(=S)n(CCC2=CCCCC2)c3=O)cc1 ZINC000003052045 552278327 /nfs/dbraw/zinc/27/83/27/552278327.db2.gz OEDUBIFPEDXZTH-UHFFFAOYSA-N 0 2 512.657 3.196 50 0 KGAALN CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(S(=O)(=O)N4CCCCC4)cc3)cc2)s1 ZINC000003109837 552289502 /nfs/dbraw/zinc/28/95/02/552289502.db2.gz QNLSOCZFXGMLHX-UHFFFAOYSA-N 0 2 535.673 3.328 50 0 KGAALN CCN(CC)S(=O)(=O)c1cccc(C(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)nc(C)n3)cc2)c1 ZINC000003173208 552299620 /nfs/dbraw/zinc/29/96/20/552299620.db2.gz VCJGZMYRZFFWET-UHFFFAOYSA-N 0 2 517.633 3.177 50 0 KGAALN COc1cc(OC)c(NS(=O)(=O)c2cc(C(=O)OCC(=O)Nc3cc(C)on3)ccc2OC)cc1Cl ZINC000003335927 552361069 /nfs/dbraw/zinc/36/10/69/552361069.db2.gz PUGIWTWMKIQTBJ-UHFFFAOYSA-N 0 2 539.950 3.259 50 0 KGAALN COc1cc(OC)c(NS(=O)(=O)c2cc(C(=O)OCC(=O)NC(C)(C)C)ccc2OC)cc1Cl ZINC000003360885 552370869 /nfs/dbraw/zinc/37/08/69/552370869.db2.gz WFUIBTCSDXZAEQ-UHFFFAOYSA-N 0 2 514.984 3.238 50 0 KGAALN COc1ccccc1-c1nnc(SCC(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)nc(C)n3)cc2)n1C ZINC000003364206 552372716 /nfs/dbraw/zinc/37/27/16/552372716.db2.gz UHNNJBVSBWJKFZ-UHFFFAOYSA-N 0 2 539.643 3.429 50 0 KGAALN COc1ccccc1-c1nnc(SCC(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)n1C ZINC000003364336 552372705 /nfs/dbraw/zinc/37/27/05/552372705.db2.gz ZEKKLYZMGYGSCK-UHFFFAOYSA-N 0 2 516.630 3.479 50 0 KGAALN C[C@H](OC(=O)c1ccc(NS(=O)(=O)c2ccc3nnn(O)c3c2)cc1)C(=O)Nc1ccc(F)c(F)c1F ZINC000003379783 552377936 /nfs/dbraw/zinc/37/79/36/552377936.db2.gz GGYPVCOXZVXYAM-NSHDSACASA-N 0 2 535.460 3.071 50 0 KGAALN O=S(=O)(Nc1nc2ccccc2nc1N1CCN(S(=O)(=O)c2ccc(F)c(F)c2F)CC1)c1ccc(F)cc1 ZINC000003430610 552385188 /nfs/dbraw/zinc/38/51/88/552385188.db2.gz GNHKPGZYCIXRDV-UHFFFAOYSA-N 0 2 581.573 3.498 50 0 KGAALN O=C(NCCCN1CCCC1=O)c1ccc2c(c1)[nH]c(=S)n(Cc1cccc(Br)c1)c2=O ZINC000003632201 552397703 /nfs/dbraw/zinc/39/77/03/552397703.db2.gz UBLPYDBRQDWBLW-UHFFFAOYSA-N 0 2 515.433 3.238 50 0 KGAALN 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/nfs/dbraw/zinc/42/70/55/553427055.db2.gz FXBJRYJGAPXBOM-JOCHJYFZSA-N 0 2 510.616 3.398 50 0 KGAALN COc1ccc(CN(C)C(=O)c2ccc(NC(=O)C[C@H]3SC(N4CCCC4)=NC3=O)cc2)c(OC)c1 ZINC000012908413 553427054 /nfs/dbraw/zinc/42/70/54/553427054.db2.gz FXBJRYJGAPXBOM-JOCHJYFZSA-N 0 2 510.616 3.398 50 0 KGAALN COc1ccc(CCNC(=O)c2cccc(NC(=O)CC3SC(N4CCCCC4)=NC3=O)c2)cc1OC ZINC000012924690 553427477 /nfs/dbraw/zinc/42/74/77/553427477.db2.gz KVYAUDZFBFRSIV-QHCPKHFHSA-N 0 2 524.643 3.489 50 0 KGAALN COc1ccc(CCNC(=O)c2cccc(NC(=O)C[C@@H]3SC(N4CCCCC4)=NC3=O)c2)cc1OC ZINC000012924690 553427474 /nfs/dbraw/zinc/42/74/74/553427474.db2.gz KVYAUDZFBFRSIV-QHCPKHFHSA-N 0 2 524.643 3.489 50 0 KGAALN COc1ccc(CCNC(=O)c2cccc(NC(=O)CC3SC(N4CCCCC4)=NC3=O)c2)cc1OC ZINC000012924694 553427492 /nfs/dbraw/zinc/42/74/92/553427492.db2.gz KVYAUDZFBFRSIV-HSZRJFAPSA-N 0 2 524.643 3.489 50 0 KGAALN COc1ccc(CCNC(=O)c2cccc(NC(=O)C[C@H]3SC(N4CCCCC4)=NC3=O)c2)cc1OC ZINC000012924694 553427490 /nfs/dbraw/zinc/42/74/90/553427490.db2.gz KVYAUDZFBFRSIV-HSZRJFAPSA-N 0 2 524.643 3.489 50 0 KGAALN COc1cccc(CN(C)C(=O)c2ccc(NC(=O)CC3SC(N4CCCC4)=NC3=O)cc2)c1OC ZINC000013002845 553431828 /nfs/dbraw/zinc/43/18/28/553431828.db2.gz KXSBHFHSTBZGIM-NRFANRHFSA-N 0 2 510.616 3.398 50 0 KGAALN COc1cccc(CN(C)C(=O)c2ccc(NC(=O)C[C@@H]3SC(N4CCCC4)=NC3=O)cc2)c1OC ZINC000013002845 553431825 /nfs/dbraw/zinc/43/18/25/553431825.db2.gz KXSBHFHSTBZGIM-NRFANRHFSA-N 0 2 510.616 3.398 50 0 KGAALN COc1cccc(CN(C)C(=O)c2ccc(NC(=O)CC3SC(N4CCCC4)=NC3=O)cc2)c1OC ZINC000013002848 553431797 /nfs/dbraw/zinc/43/17/97/553431797.db2.gz KXSBHFHSTBZGIM-OAQYLSRUSA-N 0 2 510.616 3.398 50 0 KGAALN COc1cccc(CN(C)C(=O)c2ccc(NC(=O)C[C@H]3SC(N4CCCC4)=NC3=O)cc2)c1OC ZINC000013002848 553431795 /nfs/dbraw/zinc/43/17/95/553431795.db2.gz KXSBHFHSTBZGIM-OAQYLSRUSA-N 0 2 510.616 3.398 50 0 KGAALN CCOC(=O)[C@@H]1CCCN(C(=O)c2ccc(Cn3c(=O)c4ccc(C(=O)OC)cc4[nH]c3=S)cc2)C1 ZINC000013118825 553449121 /nfs/dbraw/zinc/44/91/21/553449121.db2.gz YQUXSQSHLVNOFZ-LJQANCHMSA-N 0 2 509.584 3.309 50 0 KGAALN CCOC(=O)[C@H]1CCCN(C(=O)c2ccc(Cn3c(=O)c4ccc(C(=O)OC)cc4[nH]c3=S)cc2)C1 ZINC000013118826 553449154 /nfs/dbraw/zinc/44/91/54/553449154.db2.gz YQUXSQSHLVNOFZ-IBGZPJMESA-N 0 2 509.584 3.309 50 0 KGAALN O=S(=O)(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1)c1cccc(Cl)c1Cl ZINC000013131862 553451405 /nfs/dbraw/zinc/45/14/05/553451405.db2.gz CNTGOUDVNHYVQP-UHFFFAOYSA-N 0 2 520.460 3.415 50 0 KGAALN Cc1cc(NS(=O)(=O)c2ccc(NC(=O)CSc3nc4sc(C)c(C)c4c(=O)[nH]3)cc2)no1 ZINC000013545157 553469734 /nfs/dbraw/zinc/46/97/34/553469734.db2.gz WKBFYEBRQDTVEB-UHFFFAOYSA-N 0 2 505.603 3.429 50 0 KGAALN O=c1[nH]c(=O)n(C2CCCCC2)c(O)c1[C@@H]1c2ccccc2Oc2[nH]c(=O)n(C3CCCCC3)c(=O)c21 ZINC000013554344 553471096 /nfs/dbraw/zinc/47/10/96/553471096.db2.gz RLRFJHSOBZXZOT-IBGZPJMESA-N 0 2 506.559 3.389 50 0 KGAALN O=c1[nH]c(O)c([C@@H]2c3ccccc3Oc3[nH]c(=O)n(C4CCCCC4)c(=O)c32)c(=O)n1C1CCCCC1 ZINC000013554344 553471094 /nfs/dbraw/zinc/47/10/94/553471094.db2.gz RLRFJHSOBZXZOT-IBGZPJMESA-N 0 2 506.559 3.389 50 0 KGAALN O=c1[nH]c(=O)n(C2CCCCC2)c(O)c1[C@H]1c2ccccc2Oc2[nH]c(=O)n(C3CCCCC3)c(=O)c21 ZINC000013554346 553471123 /nfs/dbraw/zinc/47/11/23/553471123.db2.gz RLRFJHSOBZXZOT-LJQANCHMSA-N 0 2 506.559 3.389 50 0 KGAALN O=c1[nH]c(O)c([C@H]2c3ccccc3Oc3[nH]c(=O)n(C4CCCCC4)c(=O)c32)c(=O)n1C1CCCCC1 ZINC000013554346 553471122 /nfs/dbraw/zinc/47/11/22/553471122.db2.gz RLRFJHSOBZXZOT-LJQANCHMSA-N 0 2 506.559 3.389 50 0 KGAALN CCCCOC(=O)COC(=O)c1cc(I)c(O)c(I)c1 ZINC000013756572 553488299 /nfs/dbraw/zinc/48/82/99/553488299.db2.gz VJGUVFUMVMCERS-UHFFFAOYSA-N 0 2 504.058 3.102 50 0 KGAALN CCOC(=O)c1c2c(sc1NC(=O)CSc1nnc(-c3ccccc3NC(C)=O)c(=O)[nH]1)CCC2 ZINC000013942936 553496884 /nfs/dbraw/zinc/49/68/84/553496884.db2.gz DDEUPDXCASZYCL-UHFFFAOYSA-N 0 2 513.601 3.248 50 0 KGAALN CCOc1ccc(Br)cc1S(=O)(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1 ZINC000015910518 553540721 /nfs/dbraw/zinc/54/07/21/553540721.db2.gz GMXPSLPSFIFNLH-UHFFFAOYSA-N 0 2 513.395 3.239 50 0 KGAALN CCOC(=O)c1ccc(S(=O)(=O)Nc2cc(S(=O)(=O)Nc3ccc(OC)cc3)ccc2O)cc1 ZINC000015912074 553541479 /nfs/dbraw/zinc/54/14/79/553541479.db2.gz CNZVLQSIZODHBF-UHFFFAOYSA-N 0 2 506.558 3.179 50 0 KGAALN CCN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(NS(=O)(=O)c2ccccc2C(=O)OC)c1 ZINC000015979732 553548330 /nfs/dbraw/zinc/54/83/30/553548330.db2.gz HFUVCEMLJDZXSK-UHFFFAOYSA-N 0 2 504.586 3.498 50 0 KGAALN COc1cc(NS(=O)(=O)c2ccc(NC(=S)Nc3ccc(OC)c(OC)c3)cc2)nc(OC)n1 ZINC000016346467 553560659 /nfs/dbraw/zinc/56/06/59/553560659.db2.gz OWGOQORZIOCGNX-UHFFFAOYSA-N 0 2 505.578 3.121 50 0 KGAALN Cc1nc(NS(=O)(=O)c2ccccc2)sc1NC(=O)OCCNS(=O)(=O)c1ccc(C)cc1 ZINC000016393896 553562312 /nfs/dbraw/zinc/56/23/12/553562312.db2.gz LDBWSGPRIIXYBP-UHFFFAOYSA-N 0 2 510.619 3.088 50 0 KGAALN COc1ccc2c(c1OC)C(=O)O[C@@H]2c1c(=O)[nH]c(=S)n(-c2cc(OC)c(OC)c(OC)c2)c1O ZINC000017138505 553588742 /nfs/dbraw/zinc/58/87/42/553588742.db2.gz ZEDIXYMNLUJLNI-KRWDZBQOSA-N 0 2 502.501 3.316 50 0 biogenic KGAALN COc1ccc2c(c1OC)C(=O)O[C@H]2c1c(=O)[nH]c(=S)n(-c2cc(OC)c(OC)c(OC)c2)c1O ZINC000017138507 553588685 /nfs/dbraw/zinc/58/86/85/553588685.db2.gz ZEDIXYMNLUJLNI-QGZVFWFLSA-N 0 2 502.501 3.316 50 0 biogenic KGAALN CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=S)NC(=O)c4ccc(Br)cc4)CC3)cc21 ZINC000017357266 553594608 /nfs/dbraw/zinc/59/46/08/553594608.db2.gz GSFVYQNRFITLTB-UHFFFAOYSA-N 0 2 561.433 3.458 50 0 KGAALN O=c1c(C(c2ccc(Br)cc2)c2c(O)nc3n(c2=O)CCCS3)c(O)nc2n1CCCS2 ZINC000017544542 553597346 /nfs/dbraw/zinc/59/73/46/553597346.db2.gz MRCWYWRZBAWCHH-CYBMUJFWSA-N 0 2 535.445 3.146 50 0 KGAALN O=c1c(C(c2ccc(Br)cc2)c2c(O)nc3n(c2=O)CCCS3)c(O)nc2n1CCCS2 ZINC000017544545 553597434 /nfs/dbraw/zinc/59/74/34/553597434.db2.gz MRCWYWRZBAWCHH-ZDUSSCGKSA-N 0 2 535.445 3.146 50 0 KGAALN CCc1ccc(NS(=O)(=O)c2ccc3[nH]cc(C(=O)N4CCN(c5ccccn5)CC4)c(=O)c3c2)cc1 ZINC000018118844 553605061 /nfs/dbraw/zinc/60/50/61/553605061.db2.gz YHXGWRLHDWUCDK-UHFFFAOYSA-N 0 2 517.611 3.249 50 0 KGAALN Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)CSc3nc(-c4ccccc4)cc(=O)[nH]3)cc2)n1 ZINC000018254495 553611617 /nfs/dbraw/zinc/61/16/17/553611617.db2.gz FWWBBJITWXULEM-UHFFFAOYSA-N 0 2 508.585 3.067 50 0 KGAALN Cn1c(COc2ccccc2)nnc1SCC(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC000019811610 553618743 /nfs/dbraw/zinc/61/87/43/553618743.db2.gz AZTPZRJEONDEBB-UHFFFAOYSA-N 0 2 516.630 3.382 50 0 KGAALN CCCCCC(=O)N1CC[NH+](CCn2c(=O)cc3[n-]n(-c4nc5ccccc5s4)c(=O)c3c2C)CC1 ZINC000019857639 553628682 /nfs/dbraw/zinc/62/86/82/553628682.db2.gz PWDYNBQZRITTAZ-UHFFFAOYSA-N 0 2 508.648 3.123 50 0 KGAALN CCN(CCCNC(=O)CC[C@@H]1N=C2c3cc(OC)c(OC)cc3NC(=S)N2C1=O)c1ccccc1 ZINC000020234094 553619944 /nfs/dbraw/zinc/61/99/44/553619944.db2.gz YGTHPNOENBDPML-IBGZPJMESA-N 0 2 509.632 3.185 50 0 KGAALN CCN(CCCNC(=O)CC[C@H]1N=C2c3cc(OC)c(OC)cc3NC(=S)N2C1=O)c1ccccc1 ZINC000020234098 553619953 /nfs/dbraw/zinc/61/99/53/553619953.db2.gz YGTHPNOENBDPML-LJQANCHMSA-N 0 2 509.632 3.185 50 0 KGAALN COc1ccc(NS(=O)(=O)c2cc(S(=O)(=O)Nc3ccc(OC)cc3)c(OC)cc2OC)cc1 ZINC000020249505 553629202 /nfs/dbraw/zinc/62/92/02/553629202.db2.gz TZOOMFZVUJOMGM-UHFFFAOYSA-N 0 2 508.574 3.323 50 0 KGAALN COc1ccccc1NS(=O)(=O)c1cc(S(=O)(=O)Nc2ccccc2OC)c(OC)cc1OC ZINC000020275059 553630555 /nfs/dbraw/zinc/63/05/55/553630555.db2.gz SWZXAOYVFXVYME-UHFFFAOYSA-N 0 2 508.574 3.323 50 0 KGAALN CCCCCC(=O)N1CC[NH+](CCn2c(=O)cc3[n-]n(-c4nc5ccccc5s4)c(=O)c3c2CC)CC1 ZINC000020388027 553644407 /nfs/dbraw/zinc/64/44/07/553644407.db2.gz DOHFLWLWKAJPRF-UHFFFAOYSA-N 0 2 522.675 3.377 50 0 KGAALN Cc1nccc(NS(=O)(=O)c2ccc(NC(=O)[C@]3(C)CC3(Br)Br)cc2)n1 ZINC000020427150 553648031 /nfs/dbraw/zinc/64/80/31/553648031.db2.gz WOKBMIFHQIUSND-HNNXBMFYSA-N 0 2 504.204 3.420 50 0 KGAALN COc1ccc(CCNC(=O)c2ccc3c(c2)[nH]c(=S)n(CCCN2CCCC2=O)c3=O)cc1OC ZINC000020643637 553683461 /nfs/dbraw/zinc/68/34/61/553683461.db2.gz VOVCCVNPAQMFAB-UHFFFAOYSA-N 0 2 510.616 3.061 50 0 KGAALN CCOCCCn1c(=O)c2ccc(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)cc2[nH]c1=S ZINC000020644016 553683722 /nfs/dbraw/zinc/68/37/22/553683722.db2.gz CURRSPVIXPIPBI-UHFFFAOYSA-N 0 2 510.616 3.172 50 0 KGAALN CCOC(=O)N1CCN(C(=O)CCCCn2c(=O)c3cc(OCC)c(OCC)cc3[nH]c2=S)CC1 ZINC000020644745 553685006 /nfs/dbraw/zinc/68/50/06/553685006.db2.gz MCDDPIWPCZNXPW-UHFFFAOYSA-N 0 2 506.625 3.327 50 0 KGAALN COc1cc(CNC(C)=C2C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc(OC)c1OC ZINC000025178971 553805055 /nfs/dbraw/zinc/80/50/55/553805055.db2.gz TXRRUHCJGIQTKR-LDADJPATSA-N 0 2 504.337 3.122 50 0 KGAALN COc1ccc(CCNC(=O)c2ccc(NC(=O)CC3SC(N4CCCCC4)=NC3=O)cc2)cc1OC ZINC000032727072 553873772 /nfs/dbraw/zinc/87/37/72/553873772.db2.gz BDLHMZKBCCQAQP-QHCPKHFHSA-N 0 2 524.643 3.489 50 0 KGAALN COc1ccc(CCNC(=O)c2ccc(NC(=O)C[C@@H]3SC(N4CCCCC4)=NC3=O)cc2)cc1OC ZINC000032727072 553873770 /nfs/dbraw/zinc/87/37/70/553873770.db2.gz BDLHMZKBCCQAQP-QHCPKHFHSA-N 0 2 524.643 3.489 50 0 KGAALN COc1ccc(CCNC(=O)c2ccc(NC(=O)CC3SC(N4CCCCC4)=NC3=O)cc2)cc1OC ZINC000032727075 553873748 /nfs/dbraw/zinc/87/37/48/553873748.db2.gz BDLHMZKBCCQAQP-HSZRJFAPSA-N 0 2 524.643 3.489 50 0 KGAALN COc1ccc(CCNC(=O)c2ccc(NC(=O)C[C@H]3SC(N4CCCCC4)=NC3=O)cc2)cc1OC ZINC000032727075 553873745 /nfs/dbraw/zinc/87/37/45/553873745.db2.gz BDLHMZKBCCQAQP-HSZRJFAPSA-N 0 2 524.643 3.489 50 0 KGAALN COc1ccc(CCNC(=O)c2ccc(NC(=O)CC3SC(N4CCCC4)=NC3=O)cc2)cc1OC ZINC000032735821 553874302 /nfs/dbraw/zinc/87/43/02/553874302.db2.gz GJXUNIOGZUXSRY-QFIPXVFZSA-N 0 2 510.616 3.099 50 0 KGAALN COc1ccc(CCNC(=O)c2ccc(NC(=O)C[C@@H]3SC(N4CCCC4)=NC3=O)cc2)cc1OC ZINC000032735821 553874299 /nfs/dbraw/zinc/87/42/99/553874299.db2.gz GJXUNIOGZUXSRY-QFIPXVFZSA-N 0 2 510.616 3.099 50 0 KGAALN COc1ccc(CCNC(=O)c2ccc(NC(=O)CC3SC(N4CCCC4)=NC3=O)cc2)cc1OC ZINC000032735822 553874237 /nfs/dbraw/zinc/87/42/37/553874237.db2.gz GJXUNIOGZUXSRY-JOCHJYFZSA-N 0 2 510.616 3.099 50 0 KGAALN COc1ccc(CCNC(=O)c2ccc(NC(=O)C[C@H]3SC(N4CCCC4)=NC3=O)cc2)cc1OC ZINC000032735822 553874235 /nfs/dbraw/zinc/87/42/35/553874235.db2.gz GJXUNIOGZUXSRY-JOCHJYFZSA-N 0 2 510.616 3.099 50 0 KGAALN COc1ccc(CCN(C)C(=O)c2ccc(NC(=O)CC3SC(N4CCCC4)=NC3=O)cc2)cc1OC ZINC000032735823 553874159 /nfs/dbraw/zinc/87/41/59/553874159.db2.gz ONAVVVAVOZSSBR-QHCPKHFHSA-N 0 2 524.643 3.441 50 0 KGAALN COc1ccc(CCN(C)C(=O)c2ccc(NC(=O)C[C@@H]3SC(N4CCCC4)=NC3=O)cc2)cc1OC ZINC000032735823 553874157 /nfs/dbraw/zinc/87/41/57/553874157.db2.gz ONAVVVAVOZSSBR-QHCPKHFHSA-N 0 2 524.643 3.441 50 0 KGAALN COc1ccc(CCN(C)C(=O)c2ccc(NC(=O)CC3SC(N4CCCC4)=NC3=O)cc2)cc1OC ZINC000032735824 553874213 /nfs/dbraw/zinc/87/42/13/553874213.db2.gz ONAVVVAVOZSSBR-HSZRJFAPSA-N 0 2 524.643 3.441 50 0 KGAALN COc1ccc(CCN(C)C(=O)c2ccc(NC(=O)C[C@H]3SC(N4CCCC4)=NC3=O)cc2)cc1OC ZINC000032735824 553874210 /nfs/dbraw/zinc/87/42/10/553874210.db2.gz ONAVVVAVOZSSBR-HSZRJFAPSA-N 0 2 524.643 3.441 50 0 KGAALN COC(=O)c1ccc2c(c1)[nH]c(=S)n(CCC(=O)N1CCN(c3cc(Cl)ccc3C)CC1)c2=O ZINC000032959239 553882010 /nfs/dbraw/zinc/88/20/10/553882010.db2.gz KMOOORNPWQEVBG-UHFFFAOYSA-N 0 2 501.008 3.173 50 0 KGAALN COC(=O)c1ccc2c(c1)[nH]c(=S)n(Cc1ccc(C(=O)N3CCN(c4ccccc4)CC3)cc1)c2=O ZINC000032959327 553882017 /nfs/dbraw/zinc/88/20/17/553882017.db2.gz LSSBJACZGBMRKY-UHFFFAOYSA-N 0 2 514.607 3.483 50 0 KGAALN COC(=O)c1ccc2c(c1)[nH]c(=S)n(Cc1ccc(C(=O)NCc3ccc(OC)c(OC)c3)cc1)c2=O ZINC000032959337 553881917 /nfs/dbraw/zinc/88/19/17/553881917.db2.gz UXDABEOOFYDPPB-UHFFFAOYSA-N 0 2 519.579 3.467 50 0 KGAALN COc1ccc(S(=O)(=O)Nc2ccc3nc(N4CCN(c5cccc[nH+]5)CC4)cc(C(=O)[O-])c3c2)cc1 ZINC000032985150 553885499 /nfs/dbraw/zinc/88/54/99/553885499.db2.gz VBPBHCLUMYEABS-UHFFFAOYSA-N 0 2 519.583 3.464 50 0 KGAALN C[NH+]1CCN(c2cc(C(=O)[O-])c3cc(NS(=O)(=O)c4ccc(Br)s4)ccc3n2)CC1 ZINC000032985215 553885993 /nfs/dbraw/zinc/88/59/93/553885993.db2.gz PSTJOYSSTWOFLT-UHFFFAOYSA-N 0 2 511.423 3.310 50 0 KGAALN Cc1[nH]ncc1CNC(=O)CC1CCN(C(=O)c2nnc(C(=O)Nc3cccc(Cl)c3)s2)CC1 ZINC000033024906 553889849 /nfs/dbraw/zinc/88/98/49/553889849.db2.gz QOWAYSRYVYGEJW-UHFFFAOYSA-N 0 2 502.000 3.034 50 0 KGAALN CCCOc1ccc(C(=O)NC(=S)N2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4CC)CC2)cc1 ZINC000033353695 553926469 /nfs/dbraw/zinc/92/64/69/553926469.db2.gz MSQBFQCMPMQZRX-UHFFFAOYSA-N 0 2 540.617 3.484 50 0 KGAALN CCOC(=O)N1CCN(C(=O)CCc2nnc(-c3ccc(OCc4ccccc4F)cc3)[nH]c2=O)CC1 ZINC000034762998 554002289 /nfs/dbraw/zinc/00/22/89/554002289.db2.gz AETDCNUOMIWKNY-UHFFFAOYSA-N 0 2 509.538 3.196 50 0 KGAALN CCOC(=O)N1CCN(C(=O)CCc2nnc(-c3ccc(OCc4cccc(F)c4)cc3)[nH]c2=O)CC1 ZINC000034763115 554002531 /nfs/dbraw/zinc/00/25/31/554002531.db2.gz LILXLFVAXAHNOI-UHFFFAOYSA-N 0 2 509.538 3.196 50 0 KGAALN CCOCCOc1ccc(-c2nnc(CCC(=O)N(C)CCc3ccc(OC)c(OC)c3)c(=O)[nH]2)cc1 ZINC000034763474 554002583 /nfs/dbraw/zinc/00/25/83/554002583.db2.gz ZAEMOAUZOXVGST-UHFFFAOYSA-N 0 2 510.591 3.310 50 0 KGAALN CCOCCOc1ccc(-c2nnc(CCC(=O)N3CCN(c4ccc(F)cc4)CC3)c(=O)[nH]2)cc1OC ZINC000034767006 554002882 /nfs/dbraw/zinc/00/28/82/554002882.db2.gz FAXKHOAQUHROJY-UHFFFAOYSA-N 0 2 525.581 3.089 50 0 KGAALN C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@@H](Cc5c[nH]c[nH+]5)C(=O)[O-])CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000035361190 554044314 /nfs/dbraw/zinc/04/43/14/554044314.db2.gz OUUKRAIZMNAQPJ-HDQMAWSMSA-N 0 2 522.646 3.221 50 0 biogenic KGAALN C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@@H](Cc5c[nH+]c[nH]5)C(=O)[O-])CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000035361190 554044310 /nfs/dbraw/zinc/04/43/10/554044310.db2.gz OUUKRAIZMNAQPJ-HDQMAWSMSA-N 0 2 522.646 3.221 50 0 biogenic KGAALN C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@H](Cc5c[nH]c[nH+]5)C(=O)[O-])CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000035361193 554044374 /nfs/dbraw/zinc/04/43/74/554044374.db2.gz OUUKRAIZMNAQPJ-XKCKMHGMSA-N 0 2 522.646 3.221 50 0 biogenic KGAALN C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@H](Cc5c[nH+]c[nH]5)C(=O)[O-])CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000035361193 554044370 /nfs/dbraw/zinc/04/43/70/554044370.db2.gz OUUKRAIZMNAQPJ-XKCKMHGMSA-N 0 2 522.646 3.221 50 0 biogenic KGAALN O=C(c1ccc(NS(=O)(=O)c2cccs2)cc1)N1CCN(S(=O)(=O)/C=C\c2ccccc2)CC1 ZINC000035419257 554049702 /nfs/dbraw/zinc/04/97/02/554049702.db2.gz SGJWMJCTHJGMKR-PDGQHHTCSA-N 0 2 517.654 3.307 50 0 KGAALN O=C(c1ccc(NS(=O)(=O)c2cccs2)cc1)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1 ZINC000035419258 554049654 /nfs/dbraw/zinc/04/96/54/554049654.db2.gz SGJWMJCTHJGMKR-LDADJPATSA-N 0 2 517.654 3.307 50 0 KGAALN COc1ccc(N2C(=O)C(c3c(C)[nH]n(-c4cccc(Cl)c4)c3=O)=C(N3CCOCC3)C2=O)cc1OC ZINC000035960751 554108759 /nfs/dbraw/zinc/10/87/59/554108759.db2.gz NBONGQALIDXLSK-UHFFFAOYSA-N 0 2 524.961 3.174 50 0 KGAALN COc1ccc(N2C(=O)C(c3c(C)[nH]n(-c4cccc(Cl)c4)c3=O)=C(N3CCOCC3)C2=O)c(OC)c1 ZINC000035960754 554108907 /nfs/dbraw/zinc/10/89/07/554108907.db2.gz XATWCPMIAMBCHS-UHFFFAOYSA-N 0 2 524.961 3.174 50 0 KGAALN CCN(CC(=O)Nc1c(F)cccc1F)C(=O)c1ccc(NC(=O)CC2SC(N3CCCC3)=NC2=O)cc1 ZINC000038140487 554263925 /nfs/dbraw/zinc/26/39/25/554263925.db2.gz NXUOUZFSIKKYOH-HXUWFJFHSA-N 0 2 543.596 3.488 50 0 KGAALN CCN(CC(=O)Nc1c(F)cccc1F)C(=O)c1ccc(NC(=O)C[C@H]2SC(N3CCCC3)=NC2=O)cc1 ZINC000038140487 554263921 /nfs/dbraw/zinc/26/39/21/554263921.db2.gz NXUOUZFSIKKYOH-HXUWFJFHSA-N 0 2 543.596 3.488 50 0 KGAALN CCN(CC(=O)Nc1c(F)cccc1F)C(=O)c1ccc(NC(=O)CC2SC(N3CCCC3)=NC2=O)cc1 ZINC000038140488 554263858 /nfs/dbraw/zinc/26/38/58/554263858.db2.gz NXUOUZFSIKKYOH-FQEVSTJZSA-N 0 2 543.596 3.488 50 0 KGAALN CCN(CC(=O)Nc1c(F)cccc1F)C(=O)c1ccc(NC(=O)C[C@@H]2SC(N3CCCC3)=NC2=O)cc1 ZINC000038140488 554263854 /nfs/dbraw/zinc/26/38/54/554263854.db2.gz NXUOUZFSIKKYOH-FQEVSTJZSA-N 0 2 543.596 3.488 50 0 KGAALN COc1cccc(NC(=O)CN(C)C(=O)c2ccc(NC(=O)CC3SC(N4CCCCC4)=NC3=O)cc2)c1 ZINC000038140794 554264432 /nfs/dbraw/zinc/26/44/32/554264432.db2.gz YRLNDXMDFNJTSG-JOCHJYFZSA-N 0 2 537.642 3.218 50 0 KGAALN COc1cccc(NC(=O)CN(C)C(=O)c2ccc(NC(=O)C[C@H]3SC(N4CCCCC4)=NC3=O)cc2)c1 ZINC000038140794 554264428 /nfs/dbraw/zinc/26/44/28/554264428.db2.gz YRLNDXMDFNJTSG-JOCHJYFZSA-N 0 2 537.642 3.218 50 0 KGAALN COc1cccc(NC(=O)CN(C)C(=O)c2ccc(NC(=O)CC3SC(N4CCCCC4)=NC3=O)cc2)c1 ZINC000038140795 554264541 /nfs/dbraw/zinc/26/45/41/554264541.db2.gz YRLNDXMDFNJTSG-QFIPXVFZSA-N 0 2 537.642 3.218 50 0 KGAALN COc1cccc(NC(=O)CN(C)C(=O)c2ccc(NC(=O)C[C@@H]3SC(N4CCCCC4)=NC3=O)cc2)c1 ZINC000038140795 554264537 /nfs/dbraw/zinc/26/45/37/554264537.db2.gz YRLNDXMDFNJTSG-QFIPXVFZSA-N 0 2 537.642 3.218 50 0 KGAALN COc1ccc(CN(C)C(=O)c2ccc(NC(=O)CC3SC(N4CCCC4)=NC3=O)cc2)c(OC)c1OC ZINC000038152201 554272033 /nfs/dbraw/zinc/27/20/33/554272033.db2.gz NGRLJNDSHXZAFI-OAQYLSRUSA-N 0 2 540.642 3.407 50 0 KGAALN COc1ccc(CN(C)C(=O)c2ccc(NC(=O)C[C@H]3SC(N4CCCC4)=NC3=O)cc2)c(OC)c1OC ZINC000038152201 554272029 /nfs/dbraw/zinc/27/20/29/554272029.db2.gz NGRLJNDSHXZAFI-OAQYLSRUSA-N 0 2 540.642 3.407 50 0 KGAALN COc1ccc(CN(C)C(=O)c2ccc(NC(=O)CC3SC(N4CCCC4)=NC3=O)cc2)c(OC)c1OC ZINC000038152202 554271972 /nfs/dbraw/zinc/27/19/72/554271972.db2.gz NGRLJNDSHXZAFI-NRFANRHFSA-N 0 2 540.642 3.407 50 0 KGAALN COc1ccc(CN(C)C(=O)c2ccc(NC(=O)C[C@@H]3SC(N4CCCC4)=NC3=O)cc2)c(OC)c1OC ZINC000038152202 554271969 /nfs/dbraw/zinc/27/19/69/554271969.db2.gz NGRLJNDSHXZAFI-NRFANRHFSA-N 0 2 540.642 3.407 50 0 KGAALN Cc1cc(NS(=O)(=O)c2ccc(NC(=O)[C@@H](C(C)C)N3C(=O)c4ccccc4C3=O)cc2)nc(C)n1 ZINC000038216469 554274388 /nfs/dbraw/zinc/27/43/88/554274388.db2.gz AJTQUMGOIPECIF-JOCHJYFZSA-N 0 2 507.572 3.154 50 0 KGAALN Cc1cc(NS(=O)(=O)c2ccc(NC(=O)[C@H](C(C)C)N3C(=O)c4ccccc4C3=O)cc2)nc(C)n1 ZINC000038216470 554274417 /nfs/dbraw/zinc/27/44/17/554274417.db2.gz AJTQUMGOIPECIF-QFIPXVFZSA-N 0 2 507.572 3.154 50 0 KGAALN O=C(O)c1cn(C2CC2)c2cc(N3CCC(O)(COc4ccc(N5C[C@H](CO)OC5=O)cc4F)CC3)c(F)cc2c1=O ZINC000043195938 562646735 /nfs/dbraw/zinc/64/67/35/562646735.db2.gz XWFCFMXQTBGXQW-GOSISDBHSA-N 0 2 585.560 3.041 50 0 investigational KGAALN Cc1nc(NS(=O)(=O)c2ccccc2)sc1NC(=O)OCCNC(=O)COc1ccc(Cl)cc1C ZINC000059616685 554413058 /nfs/dbraw/zinc/41/30/58/554413058.db2.gz NFHGTJYDYKKKFE-UHFFFAOYSA-N 0 2 539.035 3.958 50 0 KGAALN COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)cc1I ZINC000059620400 554413675 /nfs/dbraw/zinc/41/36/75/554413675.db2.gz ZRHDBCHURRMQQY-UHFFFAOYSA-N 0 2 551.409 3.358 50 0 KGAALN CS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1ccc(F)c(Cl)c1 ZINC000059729431 554426857 /nfs/dbraw/zinc/42/68/57/554426857.db2.gz GXZXEZSHYYBQNA-UHFFFAOYSA-N 0 2 519.001 3.141 50 0 KGAALN CCCN(CCC)S(=O)(=O)c1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3cc(OC)ncn3)cc2)cc1 ZINC000059739563 554428045 /nfs/dbraw/zinc/42/80/45/554428045.db2.gz GJCOXWCKNIUWJX-UHFFFAOYSA-N 0 2 547.659 3.349 50 0 KGAALN CCN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(NS(=O)(=O)c2cccc(C(=O)OC)c2)c1 ZINC000062602575 554507349 /nfs/dbraw/zinc/50/73/49/554507349.db2.gz QGYYXBCAADDURT-UHFFFAOYSA-N 0 2 504.586 3.498 50 0 KGAALN CCCSc1nc(O)c([C@H](c2ccc(OC)c(O)c2)c2c(=O)nc(SCCC)n(C)c2O)c(=O)n1C ZINC000070460515 553594437 /nfs/dbraw/zinc/59/44/37/553594437.db2.gz VMKMMZIHASFJAY-INIZCTEOSA-N 0 2 534.660 3.184 50 0 KGAALN CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)OCC(=O)c1ccccc1 ZINC000070665590 553596634 /nfs/dbraw/zinc/59/66/34/553596634.db2.gz FLGUSIZTJGBZSZ-SFOQOMDASA-N 0 2 624.735 3.035 50 0 biogenic KGAALN CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1oc2cc(O)ccc2c(=O)c1-c1ccc(F)cc1)C(=O)N[C@H](CCCNC(N)=[NH2+])C(=O)[O-] ZINC000079183227 553666296 /nfs/dbraw/zinc/66/62/96/553666296.db2.gz MINBUKAFVRAUDG-PKTNWEFCSA-N 0 2 716.767 3.009 50 0 biogenic KGAALN CC(C)C[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1oc2cc(O)ccc2c(=O)c1-c1ccc(F)cc1)C(=O)N[C@H](CCCNC(N)=[NH2+])C(=O)[O-] ZINC000079183228 553666284 /nfs/dbraw/zinc/66/62/84/553666284.db2.gz MINBUKAFVRAUDG-FCEKVYKBSA-N 0 2 716.767 3.009 50 0 biogenic KGAALN Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)Nc3ccc(S(=O)(=O)Nc4nccc(C)n4)cc3)cc2)n1 ZINC000095555031 553704288 /nfs/dbraw/zinc/70/42/88/553704288.db2.gz RSINKZJTTORDAJ-UHFFFAOYSA-N 0 2 554.614 3.129 50 0 in-vitro KGAALN COC(=O)C[C@H](c1ccc(OCC(N)=O)c(OC)c1)c1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc21 ZINC000096115532 553726198 /nfs/dbraw/zinc/72/61/98/553726198.db2.gz JSRNTOKNNRFWSP-QGZVFWFLSA-N 0 2 519.506 3.439 50 0 biogenic KGAALN COC(=O)C[C@H](c1ccc(OCC(N)=O)c(OC)c1)c1c(O)cc(=O)c2c(O)cc(-c3ccccc3)oc1-2 ZINC000096115532 553726196 /nfs/dbraw/zinc/72/61/96/553726196.db2.gz JSRNTOKNNRFWSP-QGZVFWFLSA-N 0 2 519.506 3.439 50 0 biogenic KGAALN COC(=O)C[C@@H](c1ccc(OCC(N)=O)c(OC)c1)c1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc21 ZINC000096115533 553726119 /nfs/dbraw/zinc/72/61/19/553726119.db2.gz JSRNTOKNNRFWSP-KRWDZBQOSA-N 0 2 519.506 3.439 50 0 biogenic KGAALN COC(=O)C[C@@H](c1ccc(OCC(N)=O)c(OC)c1)c1c(O)cc(=O)c2c(O)cc(-c3ccccc3)oc1-2 ZINC000096115533 553726117 /nfs/dbraw/zinc/72/61/17/553726117.db2.gz JSRNTOKNNRFWSP-KRWDZBQOSA-N 0 2 519.506 3.439 50 0 biogenic KGAALN CCCOc1ccc(-c2nc(=O)c(CCC(=O)N3CCN(Cc4ccc(F)cc4)CC3)n[nH]2)cc1OC ZINC000096237139 553731573 /nfs/dbraw/zinc/73/15/73/553731573.db2.gz HTRUPSLVSMDXSJ-UHFFFAOYSA-N 0 2 509.582 3.045 50 0 KGAALN CCC(CC)C(=O)Nc1ccc(Oc2c(C)c(C(=O)[O-])nn2CC)c(S(=O)(=O)N2CC[NH+](C)CC2)c1 ZINC000096318290 553751584 /nfs/dbraw/zinc/75/15/84/553751584.db2.gz JZQHEFXJCDQPHV-UHFFFAOYSA-N 0 2 521.640 3.013 50 0 KGAALN Cc1c(C(=O)[O-])nn(C(C)(C)C)c1Oc1ccc(NC(=O)CC(C)C)cc1S(=O)(=O)N1CC[NH+](C)CC1 ZINC000096318292 553751604 /nfs/dbraw/zinc/75/16/04/553751604.db2.gz AKSQDLGBZNJOIK-UHFFFAOYSA-N 0 2 535.667 3.358 50 0 KGAALN COc1cc(NS(=O)(=O)c2ccc(NC(=O)CCCCC(=O)Nc3ccc(S(=O)(=O)Nc4cc(OC)nc(OC)n4)cc3)cc2)nc(OC)n1 ZINC000097940259 553764055 /nfs/dbraw/zinc/76/40/55/553764055.db2.gz YZQGKETZFZMMIW-UHFFFAOYSA-N 0 2 730.782 3.040 50 0 KGAALN COc1cc(NS(=O)(=O)c2ccc(NC(=O)COc3ccc(Br)c(C)c3)cc2)nc(OC)n1 ZINC000097940290 553764277 /nfs/dbraw/zinc/76/42/77/553764277.db2.gz UONRUMNNRMARFQ-UHFFFAOYSA-N 0 2 537.392 3.383 50 0 KGAALN COc1ccc(NS(=O)(=O)c2cc(S(=O)(=O)Nc3ccc(OC)cc3OC)c(OC)cc2OC)c(OC)c1 ZINC000097948419 553793657 /nfs/dbraw/zinc/79/36/57/553793657.db2.gz GBNDACYIQSRBKF-UHFFFAOYSA-N 0 2 568.626 3.340 50 0 KGAALN O=c1c(C(c2ccc(OCc3ccccc3)cc2)c2c(O)nc3n(c2=O)CCS3)c(O)nc2n1CCS2 ZINC000097949801 553803119 /nfs/dbraw/zinc/80/31/19/553803119.db2.gz YBDLXCSTYNZPGY-UHFFFAOYSA-N 0 2 534.619 3.182 50 0 KGAALN COc1c(N2CCN(C(=S)NC(=O)c3ccco3)[C@H](C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c21 ZINC000097954913 553826670 /nfs/dbraw/zinc/82/66/70/553826670.db2.gz QEXXHIZBBIHZLU-CYBMUJFWSA-N 0 2 528.562 3.001 50 0 KGAALN COc1c(N2CCN(C(=S)NC(=O)c3ccco3)[C@@H](C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c21 ZINC000097954914 553826786 /nfs/dbraw/zinc/82/67/86/553826786.db2.gz QEXXHIZBBIHZLU-ZDUSSCGKSA-N 0 2 528.562 3.001 50 0 KGAALN CCOC(=O)CNC(=O)[C@@H](CC)Cc1c(I)cc(I)c(O)c1I ZINC000097976900 553973049 /nfs/dbraw/zinc/97/30/49/553973049.db2.gz ZUKBNPXZUBKXCY-QMMMGPOBSA-N 0 2 657.024 3.454 50 0 KGAALN CCOC(=O)CNC(=O)[C@H](CC)Cc1c(I)cc(I)c(O)c1I ZINC000097976901 553973067 /nfs/dbraw/zinc/97/30/67/553973067.db2.gz ZUKBNPXZUBKXCY-MRVPVSSYSA-N 0 2 657.024 3.454 50 0 KGAALN O=S(=O)(Nc1nc2ccccc2nc1Nc1cccc(S(=O)(=O)N2CCOCC2)c1)c1ccccc1 ZINC000097984630 554017867 /nfs/dbraw/zinc/01/78/67/554017867.db2.gz XBWVSNQAQYNZLF-UHFFFAOYSA-N 0 2 525.612 3.195 50 0 KGAALN CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=S)NC(=O)c4ccccc4I)CC3)cc21 ZINC000098000354 554050515 /nfs/dbraw/zinc/05/05/15/554050515.db2.gz GNPGVGKZLYISTB-UHFFFAOYSA-N 0 2 608.433 3.300 50 0 KGAALN CCOC(=O)C1CCN(C(=O)c2cccc(CSc3nc(CC)cc(N4CCN(C(C)=O)CC4)n3)c2)CC1 ZINC000098015056 554095171 /nfs/dbraw/zinc/09/51/71/554095171.db2.gz QJGQSLQYIHLLFW-UHFFFAOYSA-N 0 2 539.702 3.415 50 0 KGAALN O=C(CSc1c[nH]nn1)Nc1ccc2nc(-c3ccc(NC(=O)CSc4c[nH]nn4)cc3O)sc2c1 ZINC000098042673 554121391 /nfs/dbraw/zinc/12/13/91/554121391.db2.gz YDRXPSSARJFIJK-UHFFFAOYSA-N 0 2 539.628 3.367 50 0 KGAALN O=C(CSc1cn[nH]n1)Nc1ccc2nc(-c3ccc(NC(=O)CSc4c[nH]nn4)cc3O)sc2c1 ZINC000098042673 554121389 /nfs/dbraw/zinc/12/13/89/554121389.db2.gz YDRXPSSARJFIJK-UHFFFAOYSA-N 0 2 539.628 3.367 50 0 KGAALN O=C(CSc1c[nH]nn1)Nc1ccc2nc(-c3ccc(NC(=O)CSc4cn[nH]n4)cc3O)sc2c1 ZINC000098042673 554121388 /nfs/dbraw/zinc/12/13/88/554121388.db2.gz YDRXPSSARJFIJK-UHFFFAOYSA-N 0 2 539.628 3.367 50 0 KGAALN Nc1nc(=S)[nH]c(O)c1C(c1cn(-c2ccccc2)nc1-c1cccs1)c1c(N)[nH]c(=S)[nH]c1=O ZINC000098044604 554129192 /nfs/dbraw/zinc/12/91/92/554129192.db2.gz QZDYTSIQFPJICD-UHFFFAOYSA-N 0 2 522.641 3.437 50 0 KGAALN CCOC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)CCC(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC000098045702 554133552 /nfs/dbraw/zinc/13/35/52/554133552.db2.gz PETFGOJNBLQADF-JOCHJYFZSA-N 0 2 569.665 3.435 50 0 KGAALN CCOC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CCC(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC000098045703 554133563 /nfs/dbraw/zinc/13/35/63/554133563.db2.gz PETFGOJNBLQADF-QFIPXVFZSA-N 0 2 569.665 3.435 50 0 KGAALN O=C1C[C@@H]([NH+]2CCC(C3CC[NH+]([C@H]4CC(=O)N(c5ccccc5)C4=O)CC3)CC2)C(=O)N1c1ccccc1 ZINC000100204084 554247422 /nfs/dbraw/zinc/24/74/22/554247422.db2.gz BLYAALBYUKFIRH-WMPKNSHKSA-N 0 2 514.626 3.075 50 0 KGAALN CCc1nnc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)C=Cc3ccc(OC)c(OC)c3)cc2)s1 ZINC000100299432 554289917 /nfs/dbraw/zinc/28/99/17/554289917.db2.gz LMIROASAYRAZLY-WUXMJOGZSA-N 0 2 533.657 3.445 50 0 KGAALN Cc1cc(C)cc(-n2c(O)c(C(c3ccncc3)c3c(O)n(-c4cc(C)cc(C)c4)c(=O)[nH]c3=O)c(=O)[nH]c2=O)c1 ZINC000100314764 554302444 /nfs/dbraw/zinc/30/24/44/554302444.db2.gz DZTIBBALVUACPR-DNQXCXABSA-N 0 2 553.575 3.197 50 0 KGAALN Cc1cc(C)cc(-n2c(O)c(C(c3ccncc3)c3c(O)n(-c4cc(C)cc(C)c4)c(=O)[nH]c3=O)c(=O)[nH]c2=O)c1 ZINC000100314771 554302464 /nfs/dbraw/zinc/30/24/64/554302464.db2.gz DZTIBBALVUACPR-ZEQRLZLVSA-N 0 2 553.575 3.197 50 0 KGAALN COc1cc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)C34CC5CC(CC(C5)C3)C4)cc2)nc(OC)n1 ZINC000100434121 554392478 /nfs/dbraw/zinc/39/24/78/554392478.db2.gz AGAIMEGAGVAXRB-UHFFFAOYSA-N 0 2 531.660 3.324 50 0 KGAALN CNC(=O)c1ccc(CN(C)C(=O)c2cc(I)cc(I)c2O)cc1 ZINC000100801618 554474544 /nfs/dbraw/zinc/47/45/44/554474544.db2.gz GQVPUZAVBPEBGD-UHFFFAOYSA-N 0 2 550.134 3.233 50 0 KGAALN CCCSc1nc(O)c([C@@H](c2ccc(OC)c(O)c2)c2c(=O)nc(SCCC)n(C)c2O)c(=O)n1C ZINC000101082054 554579143 /nfs/dbraw/zinc/57/91/43/554579143.db2.gz VMKMMZIHASFJAY-MRXNPFEDSA-N 0 2 534.660 3.184 50 0 KGAALN O=c1c(C(c2cccc(Br)c2)c2c(O)nc3n(c2=O)CCCS3)c(O)nc2n1CCCS2 ZINC000101100076 554586828 /nfs/dbraw/zinc/58/68/28/554586828.db2.gz MYWWNEMKSXOVBJ-ZDUSSCGKSA-N 0 2 535.445 3.146 50 0 KGAALN O=c1c(C(c2cccc(Br)c2)c2c(O)nc3n(c2=O)CCCS3)c(O)nc2n1CCCS2 ZINC000101100078 554586858 /nfs/dbraw/zinc/58/68/58/554586858.db2.gz MYWWNEMKSXOVBJ-CYBMUJFWSA-N 0 2 535.445 3.146 50 0 KGAALN CCOC(=O)c1ccc(NC(=O)Cn2c3ccccc3c(=O)n(CCCCC(=O)NCc3ccco3)c2=O)cc1 ZINC000101331489 554732419 /nfs/dbraw/zinc/73/24/19/554732419.db2.gz XIBUHFZLTJLRTC-UHFFFAOYSA-N 0 2 546.580 3.058 50 0 KGAALN COc1ccc(CCNC(=O)Cn2c3ccc(Cl)cc3c(=O)n(CCCC(=O)NC3CCCC3)c2=O)cc1OC ZINC000101331573 554732394 /nfs/dbraw/zinc/73/23/94/554732394.db2.gz MSLCYZRKQXSCFJ-UHFFFAOYSA-N 0 2 571.074 3.032 50 0 KGAALN CCOC(=O)c1ccc(NC(=O)Cn2c3cc(OC)c(OC)cc3c(=O)n(CCc3ccccc3)c2=O)cc1 ZINC000101331600 554732398 /nfs/dbraw/zinc/73/23/98/554732398.db2.gz GIJHTVVKEHRNEG-UHFFFAOYSA-N 0 2 531.565 3.239 50 0 KGAALN COc1ccc(NC(=O)Cn2c3ccc(Cl)cc3c(=O)n(CCCC(=O)NC3CCCC3)c2=O)c(OC)c1 ZINC000101331602 554732415 /nfs/dbraw/zinc/73/24/15/554732415.db2.gz MXUWUZYPGQXUJO-UHFFFAOYSA-N 0 2 543.020 3.312 50 0 KGAALN CCOc1ccc(NC(=O)Cn2c3ccccc3c(=O)n(Cc3ccc(C(=O)NCCCOC)cc3)c2=O)cc1 ZINC000101331624 554732462 /nfs/dbraw/zinc/73/24/62/554732462.db2.gz RYABIUFNQRVUID-UHFFFAOYSA-N 0 2 544.608 3.015 50 0 KGAALN COCCCNC(=O)c1ccc(Cn2c(=O)c3ccccc3n(CC(=O)Nc3cccc(Cl)c3)c2=O)cc1 ZINC000101331640 554732453 /nfs/dbraw/zinc/73/24/53/554732453.db2.gz MGCWJLMMHRUNGJ-UHFFFAOYSA-N 0 2 535.000 3.270 50 0 KGAALN COCCCNC(=O)c1ccc(Cn2c(=O)c3ccccc3n(CC(=O)Nc3cc(Cl)ccc3OC)c2=O)cc1 ZINC000101331642 554732467 /nfs/dbraw/zinc/73/24/67/554732467.db2.gz LDNVBKPAZZILLA-UHFFFAOYSA-N 0 2 565.026 3.279 50 0 KGAALN CC(=O)N1CCN(C(=O)c2ccc(N3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)c(NC(=O)c3cc4ccccc4oc3=O)c2)CC1 ZINC000101441054 554773201 /nfs/dbraw/zinc/77/32/01/554773201.db2.gz UTTNTVFWYXHYLM-RDGATRHJSA-N 0 2 607.667 3.135 50 0 KGAALN COc1cc(C(=O)Nc2cc(C(=O)N3CCN(C(C)=O)CC3)ccc2N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC ZINC000101441072 554773361 /nfs/dbraw/zinc/77/33/61/554773361.db2.gz UENXEMKQPDTIQM-RDGATRHJSA-N 0 2 629.714 3.054 50 0 KGAALN COc1cccc(NC(=O)C2CCN(S(=O)(=O)c3cc4c(cc3Br)CCN4C(C)=O)CC2)c1 ZINC000101450138 554775479 /nfs/dbraw/zinc/77/54/79/554775479.db2.gz WOIAHOSBQWABIM-UHFFFAOYSA-N 0 2 536.448 3.406 50 0 KGAALN COC(=O)C[C@H]1c2cc(OC)c(OC)cc2CCN1S(=O)(=O)c1cc2c(cc1Br)CCN2C(C)=O ZINC000101450169 554775484 /nfs/dbraw/zinc/77/54/84/554775484.db2.gz JBWCQUDTNPFSQK-FQEVSTJZSA-N 0 2 567.458 3.227 50 0 KGAALN COC(=O)C[C@@H]1c2cc(OC)c(OC)cc2CCN1S(=O)(=O)c1cc2c(cc1Br)CCN2C(C)=O ZINC000101450173 554775446 /nfs/dbraw/zinc/77/54/46/554775446.db2.gz JBWCQUDTNPFSQK-HXUWFJFHSA-N 0 2 567.458 3.227 50 0 KGAALN CC(=O)c1ccc(S(=O)(=O)N2CCC(c3nc4c(nnn4Cc4cccc(Cl)c4)c(=O)[nH]3)CC2)cc1 ZINC000101471866 554781779 /nfs/dbraw/zinc/78/17/79/554781779.db2.gz LBAJBEVOKCMVGJ-UHFFFAOYSA-N 0 2 527.006 3.400 50 0 KGAALN O=C(NCCCN1CCCC1=O)c1cnc2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2c1O ZINC000101689145 554830297 /nfs/dbraw/zinc/83/02/97/554830297.db2.gz ZIAALGOQHVXMMD-UHFFFAOYSA-N 0 2 536.532 3.090 50 0 KGAALN O=C(NCCCN1CCCC1=O)c1c[nH]c2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2c1=O ZINC000101689145 554830292 /nfs/dbraw/zinc/83/02/92/554830292.db2.gz ZIAALGOQHVXMMD-UHFFFAOYSA-N 0 2 536.532 3.090 50 0 KGAALN CC(C)NC(=O)C[NH+]1CCN(c2cc(C(=O)[O-])c3cc(NS(=O)(=O)c4ccccc4Cl)ccc3n2)CC1 ZINC000101910109 554849402 /nfs/dbraw/zinc/84/94/02/554849402.db2.gz UUZSCLCIATZDFY-UHFFFAOYSA-N 0 2 546.049 3.034 50 0 KGAALN CCCCNC(=O)C[NH+]1CCN(c2cc(C(=O)[O-])c3cc(NS(=O)(=O)c4ccc(C)cc4)ccc3n2)CC1 ZINC000102314203 554910530 /nfs/dbraw/zinc/91/05/30/554910530.db2.gz ZLDMFLYAOYJUJQ-UHFFFAOYSA-N 0 2 539.658 3.081 50 0 KGAALN Cc1ccc(S(=O)(=O)Nc2ccc3nc(N4CC[NH+](CC(=O)NC(C)(C)C)CC4)cc(C(=O)[O-])c3c2)cc1 ZINC000102314216 554910590 /nfs/dbraw/zinc/91/05/90/554910590.db2.gz OIJMCBVEISRIBR-UHFFFAOYSA-N 0 2 539.658 3.079 50 0 KGAALN CCCCNC(=O)C[NH+]1CCN(c2cc(C(=O)[O-])c3cc(NS(=O)(=O)c4ccccc4C)ccc3n2)CC1 ZINC000102314617 554911148 /nfs/dbraw/zinc/91/11/48/554911148.db2.gz PARJVVUNXSTOHT-UHFFFAOYSA-N 0 2 539.658 3.081 50 0 KGAALN Cc1ccccc1S(=O)(=O)Nc1ccc2nc(N3CC[NH+](CC(=O)NC(C)(C)C)CC3)cc(C(=O)[O-])c2c1 ZINC000102314624 554911036 /nfs/dbraw/zinc/91/10/36/554911036.db2.gz LQDRBDXBNIRWJY-UHFFFAOYSA-N 0 2 539.658 3.079 50 0 KGAALN CCCNC(=O)C[NH+]1CCN(c2cc(C(=O)[O-])c3cc(NS(=O)(=O)c4ccccc4Cl)ccc3n2)CC1 ZINC000102314649 554911076 /nfs/dbraw/zinc/91/10/76/554911076.db2.gz XYIKRBWMMGJNSC-UHFFFAOYSA-N 0 2 546.049 3.035 50 0 KGAALN CCCCNC(=O)C[NH+]1CCN(c2cc(C(=O)[O-])c3cc(NS(=O)(=O)c4cccc(C)c4)ccc3n2)CC1 ZINC000102314814 554911427 /nfs/dbraw/zinc/91/14/27/554911427.db2.gz DIFFQADLVUFPPD-UHFFFAOYSA-N 0 2 539.658 3.081 50 0 KGAALN Cc1cccc(S(=O)(=O)Nc2ccc3nc(N4CC[NH+](CC(=O)NC(C)(C)C)CC4)cc(C(=O)[O-])c3c2)c1 ZINC000102314816 554911408 /nfs/dbraw/zinc/91/14/08/554911408.db2.gz IMWUKNRYBVRVPZ-UHFFFAOYSA-N 0 2 539.658 3.079 50 0 KGAALN O=c1c(C(c2ccc(OCc3ccccc3)cc2)c2c(O)nc3n(c2=O)CCS3)c(O)nc2n1CCS2 ZINC000102503993 554943983 /nfs/dbraw/zinc/94/39/83/554943983.db2.gz XLICQKQNUSRDHZ-SFHVURJKSA-N 0 2 534.619 3.182 50 0 KGAALN O=c1c(C(c2ccc(OCc3ccccc3)cc2)c2c(O)nc3n(c2=O)CCS3)c(O)nc2n1CCS2 ZINC000102503997 554944006 /nfs/dbraw/zinc/94/40/06/554944006.db2.gz XLICQKQNUSRDHZ-GOSISDBHSA-N 0 2 534.619 3.182 50 0 KGAALN O=C(CCCCCn1c(=O)c2cc3c(cc2[nH]c1=S)OCO3)N1CCN(Cc2ccc3c(c2)OCO3)CC1 ZINC000102755182 555047010 /nfs/dbraw/zinc/04/70/10/555047010.db2.gz UJMYMSXHRUKLFF-UHFFFAOYSA-N 0 2 538.626 3.421 50 0 KGAALN COc1ccc(OC)c(S(=O)(=O)Nc2cc(C(=O)NC[C@@H]3CCCO3)ccc2N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)c1 ZINC000102770091 555057440 /nfs/dbraw/zinc/05/74/40/555057440.db2.gz AKGMJPSHUFSEAG-SFLYRZDNSA-N 0 2 608.717 3.199 50 0 KGAALN COc1ccc([C@H](c2c([O-])[nH]c(=O)n(-c3ccccc3)c2=O)c2c(=O)[nH]c(=O)n(-c3ccccc3)c2O)cc1C[NH+]1CCCCC1 ZINC000102882278 555110757 /nfs/dbraw/zinc/11/07/57/555110757.db2.gz CAONBNRJGMVDMI-UHFFFAOYSA-N 0 2 623.666 3.363 50 0 KGAALN C[C@H](Sc1nnc(Cc2ccc(C(C)(C)C)cc2)c(=O)[nH]1)C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1 ZINC000102883948 555112647 /nfs/dbraw/zinc/11/26/47/555112647.db2.gz TYFBQAJTSZGBOF-IBGZPJMESA-N 0 2 555.726 3.067 50 0 KGAALN C[C@@H](Sc1nnc(Cc2ccc(C(C)(C)C)cc2)c(=O)[nH]1)C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1 ZINC000102883951 555112627 /nfs/dbraw/zinc/11/26/27/555112627.db2.gz TYFBQAJTSZGBOF-LJQANCHMSA-N 0 2 555.726 3.067 50 0 KGAALN CC(C)(C)c1ccc(Cc2nnc(SCC(=O)N3CCN(S(=O)(=O)c4ccc(Cl)cc4)CC3)[nH]c2=O)cc1 ZINC000102912478 555143301 /nfs/dbraw/zinc/14/33/01/555143301.db2.gz 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