smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=S(=O)(c1ccc(S(=O)(=O)N2CCC(c3nc4ccc(Cl)cc4[nH]3)CC2)cc1)N1CCOCC1 ZINC000001327664 551643948 /nfs/dbraw/zinc/64/39/48/551643948.db2.gz BJWWZTDOTLDDAX-UHFFFAOYSA-N 0 1 525.052 2.806 40 0 KFABMN COc1ccc(C(=O)Cn2nnc(-c3ccccc3NS(=O)(=O)c3ccc4c(c3)OCCO4)n2)cc1 ZINC000001372688 551651276 /nfs/dbraw/zinc/65/12/76/551651276.db2.gz JDBCAFWFVNJJHS-UHFFFAOYSA-N 0 1 507.528 2.804 40 0 KFABMN Cc1ccc(NC(=O)Cn2nnc(-c3ccccc3NS(=O)(=O)c3ccc4c(c3)OCCO4)n2)cc1 ZINC000001372799 551651214 /nfs/dbraw/zinc/65/12/14/551651214.db2.gz QHZZUQPALUVABY-UHFFFAOYSA-N 0 1 506.544 2.859 40 0 KFABMN CC(=O)c1ccccc1NCC(=O)Nn1cnc2ccc(S(=O)(=O)Nc3ccccc3C(C)=O)cc2c1=O ZINC000001651078 551688031 /nfs/dbraw/zinc/68/80/31/551688031.db2.gz KOVFPJIWVIKHOP-UHFFFAOYSA-N 0 1 533.566 2.785 40 0 KFABMN Cc1ccc(S(=O)(=O)Nc2nc3c(s2)C[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]3CC(=O)N2CCOCC2)cc1 ZINC000004150045 552443104 /nfs/dbraw/zinc/44/31/04/552443104.db2.gz UZKRJPMXYOPGMU-XXRFDWDESA-N 0 1 563.742 2.917 40 0 biogenic,in-vitro KFABMN CC[C@H](C)[C@H]1CN2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C[C@@H]4c5cccc6[nH]cc(c65)C[C@@H]4[N@@H+](C)C3)(C(C)C)C(=O)N12 ZINC000004212849 552449478 /nfs/dbraw/zinc/44/94/78/552449478.db2.gz OPAVODIYXVLOOM-XAOZLXPPSA-N 0 1 563.743 2.994 40 0 in-man KFABMN CCOC(=O)[C@H](CCCNC(=[NH2+])[N-]C(=O)OCc1ccccc1)NC(=O)[C@@H](C(C)C)N1C(=O)c2ccccc2C1=O ZINC000005081595 552493284 /nfs/dbraw/zinc/49/32/84/552493284.db2.gz RNLPVZPVNVYIDT-XZOQPEGZSA-N 0 1 565.627 2.586 40 0 KFABMN CCOC(=O)[C@@H](CCCNC(=[NH2+])[N-]C(=O)OCc1ccccc1)NC(=O)[C@@H](C(C)C)N1C(=O)c2ccccc2C1=O ZINC000005081599 552493220 /nfs/dbraw/zinc/49/32/20/552493220.db2.gz RNLPVZPVNVYIDT-DHIUTWEWSA-N 0 1 565.627 2.586 40 0 KFABMN COc1ccccc1N1CCN(C(=O)[C@H]2C[N@H+]3CC[C@@H]2C[C@@H]3Cn2cc(-c3cccc(O)c3)nn2)CC1 ZINC000008254004 552985404 /nfs/dbraw/zinc/98/54/04/552985404.db2.gz CQCMNOBSHVYOEB-BKULYWANSA-N 0 1 502.619 2.719 40 0 biogenic,in-vitro KFABMN COc1ccccc1N1CCN(C(=O)[C@H]2C[N@H+]3CC[C@H]2C[C@@H]3Cn2cc(-c3cccc(O)c3)nn2)CC1 ZINC000008254007 571360460 /nfs/dbraw/zinc/36/04/60/571360460.db2.gz CQCMNOBSHVYOEB-FJIJXJHWSA-N 0 1 502.619 2.719 40 0 biogenic,in-vitro KFABMN COc1ccccc1N1CCN(C(=O)[C@H]2C[N@H+]3CC[C@@H]2C[C@@H]3Cn2cc(COc3ccccc3)nn2)CC1 ZINC000008254081 565090141 /nfs/dbraw/zinc/09/01/41/565090141.db2.gz FOVGBARQEPYSKB-NOOIUNMQSA-N 0 1 516.646 2.925 40 0 biogenic,in-vitro KFABMN COc1ccccc1N1CCN(C(=O)[C@H]2C[N@H+]3CC[C@H]2C[C@@H]3Cn2cc(COc3ccccc3)nn2)CC1 ZINC000008254085 1059439239 /nfs/dbraw/zinc/43/92/39/1059439239.db2.gz FOVGBARQEPYSKB-FBILRYNDSA-N 0 1 516.646 2.925 40 0 biogenic,in-vitro KFABMN CCN(CC)C(=O)CN1c2ccccc2[C@@]2(N[C@@H](CC(C)C)[C@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]32)C1=O ZINC000008869059 553171022 /nfs/dbraw/zinc/17/10/22/553171022.db2.gz HNCICGFNJFYBRP-QXQHHZKDSA-N 0 1 516.642 2.916 40 0 KFABMN CCN(CC)C(=O)CN1c2ccccc2[C@]2(N[C@@H](CC(C)C)[C@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]32)C1=O ZINC000008869060 553171096 /nfs/dbraw/zinc/17/10/96/553171096.db2.gz HNCICGFNJFYBRP-ZCTJEENXSA-N 0 1 516.642 2.916 40 0 KFABMN COC(=O)c1ccc(S(=O)(=O)Nc2ccccc2-c2nnn(CC(=O)c3ccc(OC)cc3)n2)cc1 ZINC000012485190 553377251 /nfs/dbraw/zinc/37/72/51/553377251.db2.gz NOEAWZNGKQFOOI-UHFFFAOYSA-N 0 1 507.528 2.819 40 0 KFABMN COc1ccc(C(=O)Cn2nnc(-c3ccccc3NS(=O)(=O)c3ccc(NC(C)=O)cc3)n2)cc1 ZINC000012485198 553377283 /nfs/dbraw/zinc/37/72/83/553377283.db2.gz FVOXYIQOZKCNIO-UHFFFAOYSA-N 0 1 506.544 2.991 40 0 KFABMN COc1ccccc1NC(=O)Cn1nnc(-c2ccccc2NS(=O)(=O)c2ccc(NC(C)=O)cc2)n1 ZINC000012485208 553377261 /nfs/dbraw/zinc/37/72/61/553377261.db2.gz PLTFBLQOBZEGGQ-UHFFFAOYSA-N 0 1 521.559 2.747 40 0 KFABMN COc1ccccc1NS(=O)(=O)c1ccc(Cl)c(NC(=O)CN2C(=O)[C@H]3[C@H]4C=C[C@H](C4)[C@@H]3C2=O)c1 ZINC000012546658 553391887 /nfs/dbraw/zinc/39/18/87/553391887.db2.gz DCKOXRQGUDVKKD-RZMCSOMXSA-N 0 1 515.975 2.895 40 0 KFABMN O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccccc1NS(=O)(=O)c1ccccc1 ZINC000014153950 553503794 /nfs/dbraw/zinc/50/37/94/553503794.db2.gz UBIPIKMRFWDVEQ-UHFFFAOYSA-N 0 1 501.586 2.761 40 0 KFABMN COC(=O)c1ccc(C(=O)OC)c(NS(=O)(=O)c2ccc(OC)c(C(=O)N3CCC(C)CC3)c2)c1 ZINC000014400494 553515420 /nfs/dbraw/zinc/51/54/20/553515420.db2.gz ZNJDDFMYNBKDMM-UHFFFAOYSA-N 0 1 504.561 2.941 40 0 KFABMN CCOC(=O)CN1c2ccccc2[C@]2(N[C@@H](Cc3ccccc3)[C@H]3C(=O)N(c4ccccc4)C(=O)[C@H]32)C1=O ZINC000014944160 553521895 /nfs/dbraw/zinc/52/18/95/553521895.db2.gz SIHWJLLANVMQEL-ZCTJEENXSA-N 0 1 509.562 2.812 40 0 KFABMN CCOC(=O)CN1c2ccccc2[C@@]2(N[C@@H](Cc3ccccc3)[C@H]3C(=O)N(c4ccccc4)C(=O)[C@H]32)C1=O ZINC000014944162 553521871 /nfs/dbraw/zinc/52/18/71/553521871.db2.gz SIHWJLLANVMQEL-QXQHHZKDSA-N 0 1 509.562 2.812 40 0 KFABMN CC(C)[C@@]1(NC(=O)[C@@H]2C=C3c4cccc5[nH]cc(c54)C[C@H]3N(C)C2)O[C@@]2(O)[C@@H]3CCCN3C(=O)[C@@H](Cc3ccccc3)N2C1=O ZINC000014952017 1059783491 /nfs/dbraw/zinc/78/34/91/1059783491.db2.gz HEFIYUQVAZFDEE-PZAZMJMWSA-N 0 1 609.727 2.627 40 0 KFABMN Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=S)N3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)cc2)n1 ZINC000015996641 553549535 /nfs/dbraw/zinc/54/95/35/553549535.db2.gz CVCYYFHJWGQOQG-MSOLQXFVSA-N 0 1 510.645 2.872 40 0 KFABMN CCN(CC)C(=O)CN1c2ccccc2[C@]2(N[C@@H](CC(C)C)[C@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]32)C1=O ZINC000019848808 553623875 /nfs/dbraw/zinc/62/38/75/553623875.db2.gz HNCICGFNJFYBRP-HVSOMOSWSA-N 0 1 516.642 2.916 40 0 KFABMN CCN(CC)C(=O)CN1c2ccccc2[C@@]2(N[C@@H](CC(C)C)[C@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]32)C1=O ZINC000019848809 553623884 /nfs/dbraw/zinc/62/38/84/553623884.db2.gz HNCICGFNJFYBRP-GYMZGOSFSA-N 0 1 516.642 2.916 40 0 KFABMN Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)CN(c3ccc(Cl)cc3)S(C)(=O)=O)cc2)n1 ZINC000019931539 553635111 /nfs/dbraw/zinc/63/51/11/553635111.db2.gz IOMAKDAJKFGHKW-UHFFFAOYSA-N 0 1 509.997 2.644 40 0 KFABMN CS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1cccc2ccccc21 ZINC000019931641 553635175 /nfs/dbraw/zinc/63/51/75/553635175.db2.gz NEHULMNHSUBBEU-UHFFFAOYSA-N 0 1 511.585 2.835 40 0 KFABMN CCc1ccccc1N(CC(=O)Nc1ccc(S(=O)(=O)Nc2nc(C)cc(C)n2)cc1)S(C)(=O)=O ZINC000019933197 553635653 /nfs/dbraw/zinc/63/56/53/553635653.db2.gz WTROBZQFDYZJCR-UHFFFAOYSA-N 0 1 517.633 2.861 40 0 KFABMN Cc1ccc(Cl)cc1N(CC(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)S(C)(=O)=O ZINC000019934234 553636070 /nfs/dbraw/zinc/63/60/70/553636070.db2.gz IJTZFZUDGNPTHE-UHFFFAOYSA-N 0 1 509.997 2.644 40 0 KFABMN CC(C)(C)c1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)S(C)(=O)=O)cc1 ZINC000020034698 553667124 /nfs/dbraw/zinc/66/71/24/553667124.db2.gz OZYUIFNJZHKWNL-UHFFFAOYSA-N 0 1 517.633 2.980 40 0 KFABMN Cc1ccc(C)c(N([C@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)S(C)(=O)=O)c1 ZINC000020035185 553667344 /nfs/dbraw/zinc/66/73/44/553667344.db2.gz GTFUEBFUUUHSJK-QGZVFWFLSA-N 0 1 503.606 2.687 40 0 KFABMN Cc1ccc(C)c(N([C@@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)S(C)(=O)=O)c1 ZINC000020035189 553667354 /nfs/dbraw/zinc/66/73/54/553667354.db2.gz GTFUEBFUUUHSJK-KRWDZBQOSA-N 0 1 503.606 2.687 40 0 KFABMN COc1ccc(S(=O)(=O)N2CCCC2)cc1NS(=O)(=O)c1ccc(OC)c(C(=O)N2CCCC2)c1 ZINC000020039662 553668583 /nfs/dbraw/zinc/66/85/83/553668583.db2.gz XJPNFKPUGRCRHL-UHFFFAOYSA-N 0 1 523.633 2.525 40 0 KFABMN Cc1cc(C)cc(N(CC(=O)Nc2ccc(S(=O)(=O)Nc3nccc(C)n3)cc2)S(C)(=O)=O)c1 ZINC000020045343 553669707 /nfs/dbraw/zinc/66/97/07/553669707.db2.gz JOPBQWFVFYXFNI-UHFFFAOYSA-N 0 1 503.606 2.607 40 0 KFABMN Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)CN(c3cccc(Cl)c3)S(C)(=O)=O)cc2)n1 ZINC000020046602 553669895 /nfs/dbraw/zinc/66/98/95/553669895.db2.gz FKEYSJSSZHQBAL-UHFFFAOYSA-N 0 1 509.997 2.644 40 0 KFABMN COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)CN(c3ccccc3)S(C)(=O)=O)cc2)c1 ZINC000020061214 553674695 /nfs/dbraw/zinc/67/46/95/553674695.db2.gz ZOVHCIDHCSAXMX-UHFFFAOYSA-N 0 1 519.601 2.909 40 0 KFABMN CCCN1CCN([C@H](c2nnnn2Cc2ccc(F)cc2)c2cc3cc4c(cc3[nH]c2=O)OCO4)CC1 ZINC000020080952 553680015 /nfs/dbraw/zinc/68/00/15/553680015.db2.gz CAENOKXBCNJEKE-DEOSSOPVSA-N 0 1 505.554 2.548 40 0 KFABMN CCCN1CCN([C@@H](c2nnnn2Cc2ccc(F)cc2)c2cc3cc4c(cc3[nH]c2=O)OCO4)CC1 ZINC000020080955 553680033 /nfs/dbraw/zinc/68/00/33/553680033.db2.gz CAENOKXBCNJEKE-XMMPIXPASA-N 0 1 505.554 2.548 40 0 KFABMN Cc1cccc(N(CC(=O)Nc2ccc(S(=O)(=O)Nc3nc(C)cc(C)n3)cc2)S(C)(=O)=O)c1 ZINC000020110372 553693378 /nfs/dbraw/zinc/69/33/78/553693378.db2.gz KFCLAVOBRXYZOH-UHFFFAOYSA-N 0 1 503.606 2.607 40 0 KFABMN CCOc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)Nc3cccnc3)cc2)S(C)(=O)=O)cc1 ZINC000020450550 553651035 /nfs/dbraw/zinc/65/10/35/553651035.db2.gz NXVHLZADUVDAGD-UHFFFAOYSA-N 0 1 504.590 2.686 40 0 KFABMN Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)CCCN(c3ccc(F)cc3)S(C)(=O)=O)cc2)n1 ZINC000020451110 553650984 /nfs/dbraw/zinc/65/09/84/553650984.db2.gz NLMPOOQQOKGUFE-UHFFFAOYSA-N 0 1 521.596 2.910 40 0 KFABMN O=C(Nc1ccc(S(=O)(=O)Nc2cccnc2)cc1)[C@@H]1CCCN(S(=O)(=O)c2cccs2)C1 ZINC000020451727 553651334 /nfs/dbraw/zinc/65/13/34/553651334.db2.gz PVERHEUHHHEVJO-MRXNPFEDSA-N 0 1 506.631 2.983 40 0 KFABMN O=C(Nc1ccc(S(=O)(=O)Nc2cccnc2)cc1)[C@H]1CCCN(S(=O)(=O)c2cccs2)C1 ZINC000020451729 553651381 /nfs/dbraw/zinc/65/13/81/553651381.db2.gz PVERHEUHHHEVJO-INIZCTEOSA-N 0 1 506.631 2.983 40 0 KFABMN CC[C@H](C(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)N(c1ccc(F)cc1)S(C)(=O)=O ZINC000020452172 553651643 /nfs/dbraw/zinc/65/16/43/553651643.db2.gz RRIKTZHWBHMCNK-LJQANCHMSA-N 0 1 507.569 2.600 40 0 KFABMN CC[C@@H](C(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)N(c1ccc(F)cc1)S(C)(=O)=O ZINC000020452174 553651656 /nfs/dbraw/zinc/65/16/56/553651656.db2.gz RRIKTZHWBHMCNK-IBGZPJMESA-N 0 1 507.569 2.600 40 0 KFABMN O=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1ccc(CS(=O)(=O)N2CCCCC2)cc1 ZINC000020454787 553652677 /nfs/dbraw/zinc/65/26/77/553652677.db2.gz POHHNYNEKHYDTR-UHFFFAOYSA-N 0 1 515.617 2.845 40 0 KFABMN C[C@H](C(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)N(c1cccc(Cl)c1)S(C)(=O)=O ZINC000020455409 553652585 /nfs/dbraw/zinc/65/25/85/553652585.db2.gz CBOBWLBOBDROLG-CQSZACIVSA-N 0 1 509.997 2.724 40 0 KFABMN C[C@@H](C(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)N(c1cccc(Cl)c1)S(C)(=O)=O ZINC000020455411 553652689 /nfs/dbraw/zinc/65/26/89/553652689.db2.gz CBOBWLBOBDROLG-AWEZNQCLSA-N 0 1 509.997 2.724 40 0 KFABMN Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)CN(c3c(C)cccc3C)S(C)(=O)=O)cc2)n1 ZINC000020457199 553653769 /nfs/dbraw/zinc/65/37/69/553653769.db2.gz CDFPXJRPXNARBK-UHFFFAOYSA-N 0 1 503.606 2.607 40 0 KFABMN CCS(=O)(=O)N(C)c1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3nc(C)cc(C)n3)cc2)cc1 ZINC000020458264 553654078 /nfs/dbraw/zinc/65/40/78/553654078.db2.gz PQLJEYURIGRDQK-UHFFFAOYSA-N 0 1 503.606 2.932 40 0 KFABMN Cc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)S(C)(=O)=O)cc1Cl ZINC000020458441 553654017 /nfs/dbraw/zinc/65/40/17/553654017.db2.gz DJBRMXRDPDGULV-UHFFFAOYSA-N 0 1 509.997 2.644 40 0 KFABMN Cc1cc(C)cc(N(CC(=O)Nc2ccc(S(=O)(=O)Nc3nc(C)cc(C)n3)cc2)S(C)(=O)=O)c1 ZINC000020458804 553654291 /nfs/dbraw/zinc/65/42/91/553654291.db2.gz BQVOYWPSBFUQGX-UHFFFAOYSA-N 0 1 517.633 2.916 40 0 KFABMN Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)[C@@H](C)N(c3ccccc3)S(C)(=O)=O)cc2)n1 ZINC000020458896 553654286 /nfs/dbraw/zinc/65/42/86/553654286.db2.gz TUTVUCRXCXZJIP-QGZVFWFLSA-N 0 1 503.606 2.687 40 0 KFABMN Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)[C@H](C)N(c3ccccc3)S(C)(=O)=O)cc2)n1 ZINC000020458898 553654327 /nfs/dbraw/zinc/65/43/27/553654327.db2.gz TUTVUCRXCXZJIP-KRWDZBQOSA-N 0 1 503.606 2.687 40 0 KFABMN Nc1ccc(S(=O)(=O)N2CC[C@@H](CC(=O)[O-])[C@@H](CCN(CC[NH+]3CCOCC3)c3ccccc3)C2)cc1 ZINC000020462904 1059781736 /nfs/dbraw/zinc/78/17/36/1059781736.db2.gz SJYPZQTVADLJLJ-GOTSBHOMSA-N 0 1 530.691 2.599 40 0 biogenic,in-vitro KFABMN O=C(Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1)[C@@H]1CCCN(S(=O)(=O)c2cccs2)C1 ZINC000020481719 553658029 /nfs/dbraw/zinc/65/80/29/553658029.db2.gz NSYFPFZADQWQCE-MRXNPFEDSA-N 0 1 506.631 2.983 40 0 KFABMN O=C(Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1)[C@H]1CCCN(S(=O)(=O)c2cccs2)C1 ZINC000020481721 553658003 /nfs/dbraw/zinc/65/80/03/553658003.db2.gz NSYFPFZADQWQCE-INIZCTEOSA-N 0 1 506.631 2.983 40 0 KFABMN Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(C)c(S(=O)(=O)N4CCCC4)c3)cc2)n1 ZINC000020482806 553658260 /nfs/dbraw/zinc/65/82/60/553658260.db2.gz AVLCQSZHQUPXEO-UHFFFAOYSA-N 0 1 515.617 2.931 40 0 KFABMN CCOc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)S(C)(=O)=O)cc1 ZINC000020483112 553658304 /nfs/dbraw/zinc/65/83/04/553658304.db2.gz IMSGEEJVHNENCD-UHFFFAOYSA-N 0 1 504.590 2.686 40 0 KFABMN Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)[C@@H](C)N(c3ccc(F)cc3)S(C)(=O)=O)cc2)n1 ZINC000020485721 553658832 /nfs/dbraw/zinc/65/88/32/553658832.db2.gz QSKCQLIVEVOSSA-MRXNPFEDSA-N 0 1 521.596 2.827 40 0 KFABMN Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)[C@H](C)N(c3ccc(F)cc3)S(C)(=O)=O)cc2)n1 ZINC000020485724 553658892 /nfs/dbraw/zinc/65/88/92/553658892.db2.gz QSKCQLIVEVOSSA-INIZCTEOSA-N 0 1 521.596 2.827 40 0 KFABMN Cc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)Nc3nc(C)cc(C)n3)cc2)S(C)(=O)=O)cc1 ZINC000020489066 553659796 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WXEJOBFEXRRDFU-UHFFFAOYSA-N 0 1 515.617 2.931 40 0 KFABMN CC[C@H](C(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)N(c1ccc(C)cc1)S(C)(=O)=O ZINC000030856535 553858564 /nfs/dbraw/zinc/85/85/64/553858564.db2.gz XZIHYTMBWHPKMJ-HXUWFJFHSA-N 0 1 503.606 2.769 40 0 KFABMN CC[C@@H](C(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)N(c1ccc(C)cc1)S(C)(=O)=O ZINC000030856541 553858599 /nfs/dbraw/zinc/85/85/99/553858599.db2.gz XZIHYTMBWHPKMJ-FQEVSTJZSA-N 0 1 503.606 2.769 40 0 KFABMN COc1ccc(S(=O)(=O)NC(C)C)cc1NS(=O)(=O)c1ccc(OC)c(C(=O)N2CCCCC2)c1 ZINC000030866820 553859801 /nfs/dbraw/zinc/85/98/01/553859801.db2.gz IJCUXXPPGKETTC-UHFFFAOYSA-N 0 1 525.649 2.817 40 0 KFABMN COc1ccccc1NS(=O)(=O)c1ccc(Cl)c(NC(=O)CN2C(=O)[C@@H]3[C@@H]4C=C[C@@H](C4)[C@@H]3C2=O)c1 ZINC000034802301 554009113 /nfs/dbraw/zinc/00/91/13/554009113.db2.gz DCKOXRQGUDVKKD-DQEHQXCCSA-N 0 1 515.975 2.895 40 0 KFABMN CC[C@@H](C(=O)Nc1ccc(S(=O)(=O)Nc2nccc(C)n2)cc1)N(c1ccccc1)S(C)(=O)=O ZINC000038752057 554275375 /nfs/dbraw/zinc/27/53/75/554275375.db2.gz 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GXNLUEHYKLKZFN-INIZCTEOSA-N 0 1 521.646 2.687 40 0 KFABMN Cc1ccc(N([C@@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3nc(C)cc(C)n3)cc2)S(C)(=O)=O)cc1 ZINC000044847065 554304698 /nfs/dbraw/zinc/30/46/98/554304698.db2.gz SJZPYBRRLOSUJA-SFHVURJKSA-N 0 1 517.633 2.996 40 0 KFABMN Cc1ccc(N([C@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3nc(C)cc(C)n3)cc2)S(C)(=O)=O)cc1 ZINC000044847069 554304731 /nfs/dbraw/zinc/30/47/31/554304731.db2.gz SJZPYBRRLOSUJA-GOSISDBHSA-N 0 1 517.633 2.996 40 0 KFABMN Cc1ccc(C)c(N(CC(=O)Nc2ccc(S(=O)(=O)Nc3nc(C)cc(C)n3)cc2)S(C)(=O)=O)c1 ZINC000044848160 554304713 /nfs/dbraw/zinc/30/47/13/554304713.db2.gz HBEPXZOFBZLIGO-UHFFFAOYSA-N 0 1 517.633 2.916 40 0 KFABMN COc1ccc(N([C@@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3cccnc3)cc2)S(C)(=O)=O)cc1 ZINC000044848997 554304988 /nfs/dbraw/zinc/30/49/88/554304988.db2.gz IBUURRWOJDQOAS-INIZCTEOSA-N 0 1 504.590 2.684 40 0 KFABMN COc1ccc(N([C@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3cccnc3)cc2)S(C)(=O)=O)cc1 ZINC000044849001 554304882 /nfs/dbraw/zinc/30/48/82/554304882.db2.gz IBUURRWOJDQOAS-MRXNPFEDSA-N 0 1 504.590 2.684 40 0 KFABMN Cc1ccc(S(=O)(=O)N2CCCC2)cc1C(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1 ZINC000044880448 554307314 /nfs/dbraw/zinc/30/73/14/554307314.db2.gz QIZYVZGAJHKBJW-UHFFFAOYSA-N 0 1 501.590 2.623 40 0 KFABMN CC(C)c1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)S(C)(=O)=O)cc1 ZINC000044880612 554307344 /nfs/dbraw/zinc/30/73/44/554307344.db2.gz GMEPOJGKMNWSJJ-UHFFFAOYSA-N 0 1 503.606 2.806 40 0 KFABMN Cc1cc(C)cc(N([C@@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)S(C)(=O)=O)c1 ZINC000044881017 554307599 /nfs/dbraw/zinc/30/75/99/554307599.db2.gz TZDWWTDKKVCZEV-KRWDZBQOSA-N 0 1 503.606 2.687 40 0 KFABMN Cc1cc(C)cc(N([C@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)S(C)(=O)=O)c1 ZINC000044881020 554307622 /nfs/dbraw/zinc/30/76/22/554307622.db2.gz TZDWWTDKKVCZEV-QGZVFWFLSA-N 0 1 503.606 2.687 40 0 KFABMN Cc1ccc(C)c(N(CC(=O)Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)S(=O)(=O)N(C)C)c1 ZINC000044885025 554307755 /nfs/dbraw/zinc/30/77/55/554307755.db2.gz YGKNKQSUBNFGAW-UHFFFAOYSA-N 0 1 517.633 2.751 40 0 KFABMN CCOc1ccccc1N(CC(=O)Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1)S(C)(=O)=O ZINC000044899837 554308178 /nfs/dbraw/zinc/30/81/78/554308178.db2.gz MKYAFYWTEQGJFF-UHFFFAOYSA-N 0 1 504.590 2.686 40 0 KFABMN COc1ccc(C)cc1N(CC(=O)Nc1ccc(S(=O)(=O)Nc2cccnc2)cc1)S(C)(=O)=O ZINC000044899995 554308208 /nfs/dbraw/zinc/30/82/08/554308208.db2.gz XPWYUJRBLRKQSG-UHFFFAOYSA-N 0 1 504.590 2.604 40 0 KFABMN Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)[C@H](C)N(c3ccc(C)c(C)c3)S(C)(=O)=O)cc2)n1 ZINC000044900628 554308853 /nfs/dbraw/zinc/30/88/53/554308853.db2.gz KHXXOEUSMFJWME-SFHVURJKSA-N 0 1 517.633 2.996 40 0 KFABMN Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)[C@@H](C)N(c3ccc(C)c(C)c3)S(C)(=O)=O)cc2)n1 ZINC000044900630 554308766 /nfs/dbraw/zinc/30/87/66/554308766.db2.gz KHXXOEUSMFJWME-GOSISDBHSA-N 0 1 517.633 2.996 40 0 KFABMN Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)CN(c3cccc(C)c3C)S(C)(=O)=O)cc2)n1 ZINC000044900666 554308808 /nfs/dbraw/zinc/30/88/08/554308808.db2.gz CARQKTNCEPZXPP-UHFFFAOYSA-N 0 1 517.633 2.916 40 0 KFABMN Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)CN(c3ccccc3Cl)S(C)(=O)=O)cc2)n1 ZINC000044900788 554308697 /nfs/dbraw/zinc/30/86/97/554308697.db2.gz SOJKEUMUUYKRSZ-UHFFFAOYSA-N 0 1 509.997 2.644 40 0 KFABMN Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)[C@@H](C)N(c3ccc(F)cc3)S(C)(=O)=O)cc2)n1 ZINC000044949302 554310815 /nfs/dbraw/zinc/31/08/15/554310815.db2.gz MWJXMUUWJYCYIM-OAHLLOKOSA-N 0 1 507.569 2.518 40 0 KFABMN Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)[C@H](C)N(c3ccc(F)cc3)S(C)(=O)=O)cc2)n1 ZINC000044949305 554310754 /nfs/dbraw/zinc/31/07/54/554310754.db2.gz MWJXMUUWJYCYIM-HNNXBMFYSA-N 0 1 507.569 2.518 40 0 KFABMN CC(C)[C@@]1(NC(=O)[C@@H]2C=C3c4cccc5[nH]cc(c54)C[C@H]3N(C)C2)O[C@@]2(O)[C@@H]3CCCN3C(=O)[C@H](Cc3ccccc3)N2C1=O ZINC000053282743 554330886 /nfs/dbraw/zinc/33/08/86/554330886.db2.gz HEFIYUQVAZFDEE-MKTPKCENSA-N 0 1 609.727 2.627 40 0 in-vitro KFABMN O=c1cccc2n1C[C@H]1C[C@@H]2C[N@@H+](C[C@]2(Cc3cccs3)C(=O)[N-]C(=O)N(Cc3ccccc3)C2=O)C1 ZINC000059408808 554393225 /nfs/dbraw/zinc/39/32/25/554393225.db2.gz RQCUDQDTJPDZIU-BALWLHIASA-N 0 1 516.623 2.837 40 0 KFABMN COc1ccc(OC)c(NC(=O)C[C@@H]2C(=O)NCCN2C(=O)CN2CCN(C(c3ccccc3)c3ccccc3)CC2)c1 ZINC000059607357 554410533 /nfs/dbraw/zinc/41/05/33/554410533.db2.gz XQFXCHROSDKOTB-MUUNZHRXSA-N 0 1 585.705 2.767 40 0 KFABMN COc1ccc(OC)c(NC(=O)C[C@H]2C(=O)NCCN2C(=O)CN2CCN(C(c3ccccc3)c3ccccc3)CC2)c1 ZINC000059607365 554410443 /nfs/dbraw/zinc/41/04/43/554410443.db2.gz XQFXCHROSDKOTB-NDEPHWFRSA-N 0 1 585.705 2.767 40 0 KFABMN CCOC(=O)c1ccc(NC(=O)C[C@@H]2C(=O)NCCN2C(=O)CN2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1 ZINC000059607473 554410466 /nfs/dbraw/zinc/41/04/66/554410466.db2.gz ZSVOKYQZHMVRIC-GDLZYMKVSA-N 0 1 597.716 2.926 40 0 KFABMN CCOC(=O)c1ccc(NC(=O)C[C@H]2C(=O)NCCN2C(=O)CN2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1 ZINC000059607478 554410385 /nfs/dbraw/zinc/41/03/85/554410385.db2.gz ZSVOKYQZHMVRIC-LJAQVGFWSA-N 0 1 597.716 2.926 40 0 KFABMN COc1ccccc1NC(=O)C[C@@H]1C(=O)NCCN1C(=O)CN1CCN(C(c2ccccc2)c2ccccc2)CC1 ZINC000059607532 554410372 /nfs/dbraw/zinc/41/03/72/554410372.db2.gz AJCGAFXZNQLOGL-HHHXNRCGSA-N 0 1 555.679 2.758 40 0 KFABMN COc1ccccc1NC(=O)C[C@H]1C(=O)NCCN1C(=O)CN1CCN(C(c2ccccc2)c2ccccc2)CC1 ZINC000059607538 554410499 /nfs/dbraw/zinc/41/04/99/554410499.db2.gz AJCGAFXZNQLOGL-MHZLTWQESA-N 0 1 555.679 2.758 40 0 KFABMN CC(=O)c1ccc(NC(=O)C[C@@H]2C(=O)NCCN2C(=O)CN2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1 ZINC000059816496 554431068 /nfs/dbraw/zinc/43/10/68/554431068.db2.gz ZNWLQYFXUANNIK-GDLZYMKVSA-N 0 1 567.690 2.952 40 0 KFABMN CC(=O)c1ccc(NC(=O)C[C@H]2C(=O)NCCN2C(=O)CN2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1 ZINC000059816506 554431074 /nfs/dbraw/zinc/43/10/74/554431074.db2.gz ZNWLQYFXUANNIK-LJAQVGFWSA-N 0 1 567.690 2.952 40 0 KFABMN CC(=O)Nc1ccc(NC(=O)C[C@@H]2C(=O)NCCN2C(=O)CN2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1 ZINC000059816512 554430949 /nfs/dbraw/zinc/43/09/49/554430949.db2.gz OOFGNOPEMYJGFB-GDLZYMKVSA-N 0 1 582.705 2.708 40 0 KFABMN CC(=O)Nc1ccc(NC(=O)C[C@H]2C(=O)NCCN2C(=O)CN2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1 ZINC000059816521 554431013 /nfs/dbraw/zinc/43/10/13/554431013.db2.gz OOFGNOPEMYJGFB-LJAQVGFWSA-N 0 1 582.705 2.708 40 0 KFABMN COC1=C[C@]23CCC[N@H+]2CCc2cc4c(cc2[C@]3(C)[C@H]1OC(=O)[C@@](O)(CCCC(C)(C)O)CC(=O)[O-])OCO4 ZINC000059817095 554431088 /nfs/dbraw/zinc/43/10/88/554431088.db2.gz DJIVDDPFKDEQIR-PAHDPSBJSA-N 0 1 545.629 2.666 40 0 investigational KFABMN COC1=C[C@]23CCC[N@H+]2CCc2cc4c(cc2[C@]3(C)[C@@H]1OC(=O)[C@@](O)(CCCC(C)(C)O)CC(=O)[O-])OCO4 ZINC000059817101 554430957 /nfs/dbraw/zinc/43/09/57/554430957.db2.gz DJIVDDPFKDEQIR-XDOPXQJJSA-N 0 1 545.629 2.666 40 0 investigational KFABMN COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc(S(=O)(=O)Nc4nccc(C)n4)cc3)C2)cc1 ZINC000059852521 554451517 /nfs/dbraw/zinc/45/15/17/554451517.db2.gz OFVRRYCTRMLWIY-GOSISDBHSA-N 0 1 545.643 2.634 40 0 KFABMN COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc(S(=O)(=O)Nc4nccc(C)n4)cc3)C2)cc1 ZINC000059852524 554451635 /nfs/dbraw/zinc/45/16/35/554451635.db2.gz OFVRRYCTRMLWIY-SFHVURJKSA-N 0 1 545.643 2.634 40 0 KFABMN O=C(Nc1ccc(S(=O)(=O)Nc2cccnc2)cc1)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl ZINC000059852543 554451607 /nfs/dbraw/zinc/45/16/07/554451607.db2.gz CNDJRYRDDOVQPD-UHFFFAOYSA-N 0 1 537.019 2.809 40 0 KFABMN Cc1cc(N(CC(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)S(C)(=O)=O)ccc1Br ZINC000059852617 554452241 /nfs/dbraw/zinc/45/22/41/554452241.db2.gz OTJMZRKVRFEMOJ-UHFFFAOYSA-N 0 1 554.448 2.753 40 0 KFABMN Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)CN(c3ccc(Cl)cc3)S(C)(=O)=O)cc2)n1 ZINC000059852794 554452622 /nfs/dbraw/zinc/45/26/22/554452622.db2.gz ULZAQCOQEXRERD-UHFFFAOYSA-N 0 1 524.024 2.952 40 0 KFABMN COc1ccc(S(=O)(=O)N2CCCC2)cc1C(=O)Nc1ccc(S(=O)(=O)Nc2nccc(C)n2)cc1 ZINC000059852803 554452667 /nfs/dbraw/zinc/45/26/67/554452667.db2.gz ZTIKOGUZJGCPHT-UHFFFAOYSA-N 0 1 531.616 2.631 40 0 KFABMN Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)CN(c3cc(Cl)ccc3C)S(C)(=O)=O)cc2)n1 ZINC000059852849 554452927 /nfs/dbraw/zinc/45/29/27/554452927.db2.gz HFBIFBGXDAJXLS-UHFFFAOYSA-N 0 1 524.024 2.952 40 0 KFABMN COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)[C@@H]2CN(S(C)(=O)=O)c3ccccc3O2)cc1 ZINC000059853093 554453527 /nfs/dbraw/zinc/45/35/27/554453527.db2.gz YAMZIZDQXDOCMW-QHCPKHFHSA-N 0 1 531.612 2.970 40 0 KFABMN COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)[C@H]2CN(S(C)(=O)=O)c3ccccc3O2)cc1 ZINC000059853096 554453603 /nfs/dbraw/zinc/45/36/03/554453603.db2.gz YAMZIZDQXDOCMW-HSZRJFAPSA-N 0 1 531.612 2.970 40 0 KFABMN COc1ccc(NS(=O)(=O)c2ccc(NC(=O)CN(c3ccccc3F)S(=O)(=O)N(C)C)cc2)c(OC)c1 ZINC000059853638 554454632 /nfs/dbraw/zinc/45/46/32/554454632.db2.gz RPLFMAIAVMOZAK-UHFFFAOYSA-N 0 1 566.633 2.895 40 0 KFABMN COc1ccc(S(=O)(=O)N2CCCC2)cc1NS(=O)(=O)c1ccc(OC)c(C(=O)N2CCCCC2)c1 ZINC000059853711 554455003 /nfs/dbraw/zinc/45/50/03/554455003.db2.gz ISYQNBUYXBVMIG-UHFFFAOYSA-N 0 1 537.660 2.915 40 0 KFABMN COc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)Nc3cc(OC)ccc3OC)cc2)S(C)(=O)=O)cc1 ZINC000059858329 554455717 /nfs/dbraw/zinc/45/57/17/554455717.db2.gz BWANCHKKGCCUPW-UHFFFAOYSA-N 0 1 549.627 2.918 40 0 KFABMN COc1cccc(N(CC(=O)Nc2ccc(S(=O)(=O)Nc3cc(OC)ccc3OC)cc2)S(C)(=O)=O)c1 ZINC000059881526 554456885 /nfs/dbraw/zinc/45/68/85/554456885.db2.gz VLKKDHXSHFSDST-UHFFFAOYSA-N 0 1 549.627 2.918 40 0 KFABMN COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)CN(c3ccc(OC)c(OC)c3)S(C)(=O)=O)cc2)c1 ZINC000059882027 554457447 /nfs/dbraw/zinc/45/74/47/554457447.db2.gz NTAUWUCHSGQFST-UHFFFAOYSA-N 0 1 579.653 2.927 40 0 KFABMN COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)CN(c3cc(OC)ccc3OC)S(C)(=O)=O)cc2)c1 ZINC000059888517 554471382 /nfs/dbraw/zinc/47/13/82/554471382.db2.gz ZHBGREXEXUTYSD-UHFFFAOYSA-N 0 1 579.653 2.927 40 0 KFABMN Cc1ccccc1CS(=O)(=O)N1CCC(C(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)CC1 ZINC000059923359 554473242 /nfs/dbraw/zinc/47/32/42/554473242.db2.gz BHUIGUSWTPFZMD-UHFFFAOYSA-N 0 1 529.644 2.766 40 0 KFABMN COc1ccc(C)cc1N(CC(=O)Nc1ccc(S(=O)(=O)Nc2nc(C)cc(C)n2)cc1)S(C)(=O)=O ZINC000059923443 554473419 /nfs/dbraw/zinc/47/34/19/554473419.db2.gz NNGLXLKSQVSVBX-UHFFFAOYSA-N 0 1 533.632 2.616 40 0 KFABMN COc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1C(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1 ZINC000059923755 554473993 /nfs/dbraw/zinc/47/39/93/554473993.db2.gz UKHINZCAWTXUEP-UHFFFAOYSA-N 0 1 545.643 2.959 40 0 KFABMN Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)CN(c3ccc(F)c(F)c3)S(C)(=O)=O)cc2)n1 ZINC000059924291 554475316 /nfs/dbraw/zinc/47/53/16/554475316.db2.gz LKMYIYXBKJWCEM-UHFFFAOYSA-N 0 1 525.559 2.577 40 0 KFABMN COc1ccc(Cl)cc1N([C@@H](C)C(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)S(C)(=O)=O ZINC000059924742 554475818 /nfs/dbraw/zinc/47/58/18/554475818.db2.gz LXJJEKVZYRXCKH-AWEZNQCLSA-N 0 1 540.023 2.733 40 0 KFABMN COc1ccc(Cl)cc1N([C@H](C)C(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)S(C)(=O)=O ZINC000059924752 554475789 /nfs/dbraw/zinc/47/57/89/554475789.db2.gz LXJJEKVZYRXCKH-CQSZACIVSA-N 0 1 540.023 2.733 40 0 KFABMN CC(C)[C@@]1(NC(=O)[C@H]2C=C3c4cccc5[nH]cc(c54)C[C@H]3N(C)C2)O[C@@]2(O)[C@H]3CCCN3C(=O)[C@@H](Cc3ccccc3)N2C1=O ZINC000060027350 554490316 /nfs/dbraw/zinc/49/03/16/554490316.db2.gz HEFIYUQVAZFDEE-WJEDNPLUSA-N 0 1 609.727 2.627 40 0 KFABMN CC(C)[C@]1(NC(=O)[C@H]2C=C3c4cccc5[nH]cc(c54)C[C@H]3N(C)C2)O[C@@]2(O)[C@H]3CCCN3C(=O)[C@@H](Cc3ccccc3)N2C1=O ZINC000060027351 554490325 /nfs/dbraw/zinc/49/03/25/554490325.db2.gz HEFIYUQVAZFDEE-PRXDVHOLSA-N 0 1 609.727 2.627 40 0 KFABMN CC(C)[C@@]1(NC(=O)[C@H]2C=C3c4cccc5[nH]cc(c54)C[C@H]3N(C)C2)O[C@@]2(O)[C@H]3CCCN3C(=O)[C@H](Cc3ccccc3)N2C1=O ZINC000060027352 554490246 /nfs/dbraw/zinc/49/02/46/554490246.db2.gz HEFIYUQVAZFDEE-JGQKLOMVSA-N 0 1 609.727 2.627 40 0 KFABMN CC(C)[C@]1(NC(=O)[C@H]2C=C3c4cccc5[nH]cc(c54)C[C@H]3N(C)C2)O[C@@]2(O)[C@H]3CCCN3C(=O)[C@H](Cc3ccccc3)N2C1=O ZINC000060027353 554490304 /nfs/dbraw/zinc/49/03/04/554490304.db2.gz HEFIYUQVAZFDEE-WSPXPQNKSA-N 0 1 609.727 2.627 40 0 KFABMN CS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1cccc(C(F)(F)F)c1 ZINC000060028507 554493154 /nfs/dbraw/zinc/49/31/54/554493154.db2.gz OKBCEFYOQNJKBG-UHFFFAOYSA-N 0 1 529.522 2.701 40 0 KFABMN COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc(S(=O)(=O)Nc4cccnc4)cc3)C2)cc1 ZINC000060028631 554494349 /nfs/dbraw/zinc/49/43/49/554494349.db2.gz DKNLYESJGMXFJN-SFHVURJKSA-N 0 1 530.628 2.930 40 0 KFABMN COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc(S(=O)(=O)Nc4cccnc4)cc3)C2)cc1 ZINC000060028632 554494250 /nfs/dbraw/zinc/49/42/50/554494250.db2.gz DKNLYESJGMXFJN-GOSISDBHSA-N 0 1 530.628 2.930 40 0 KFABMN CS(=O)(=O)N1C[C@H](C(=O)Nc2ccc(S(=O)(=O)Nc3cccnc3)cc2)Oc2ccc(Cl)cc21 ZINC000060028633 554494374 /nfs/dbraw/zinc/49/43/74/554494374.db2.gz JSCXVFAEKOTKGU-HXUWFJFHSA-N 0 1 522.992 2.702 40 0 KFABMN CS(=O)(=O)N1C[C@@H](C(=O)Nc2ccc(S(=O)(=O)Nc3cccnc3)cc2)Oc2ccc(Cl)cc21 ZINC000060028634 554494274 /nfs/dbraw/zinc/49/42/74/554494274.db2.gz JSCXVFAEKOTKGU-FQEVSTJZSA-N 0 1 522.992 2.702 40 0 KFABMN CS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1cccc(Cl)c1Cl ZINC000060028760 554495385 /nfs/dbraw/zinc/49/53/85/554495385.db2.gz QYHQJMOLLPXKBU-UHFFFAOYSA-N 0 1 530.415 2.989 40 0 KFABMN COc1ccc(Cl)cc1N(CC(=O)Nc1ccc(S(=O)(=O)Nc2nc(C)cc(C)n2)cc1)S(C)(=O)=O ZINC000060028896 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CC(C)Cn1c(CN2CCN(C(c3ccccc3)c3ccccc3)CC2)nc2c1c(=O)n(C)c(=O)n2C ZINC000096306552 553749153 /nfs/dbraw/zinc/74/91/53/553749153.db2.gz XIBMVMCPFIXNBZ-UHFFFAOYSA-N 0 1 500.647 2.997 40 0 KFABMN CN1[C@@H]2CCN(Cc3cccc(Cl)c3)[C@@H]2C(=O)NC[C@@H]1CCC(=O)N1CCN(c2ccccc2)CC1 ZINC000096536588 553755487 /nfs/dbraw/zinc/75/54/87/553755487.db2.gz TYZXXWFTJBPJLE-WEWMWRJBSA-N 0 1 510.082 2.842 40 0 biogenic,in-vitro KFABMN CCOC(=O)CN1c2ccccc2[C@@]2(N[C@@H](CCSC)[C@H]3C(=O)N(c4cccc(Cl)c4)C(=O)[C@H]32)C1=O ZINC000098006115 554060516 /nfs/dbraw/zinc/06/05/16/554060516.db2.gz JFSACOGEXOVPMC-MPWBWRNSSA-N 0 1 528.030 2.976 40 0 KFABMN CCOC(=O)CN1c2ccccc2[C@]2(N[C@@H](CCSC)[C@H]3C(=O)N(c4cccc(Cl)c4)C(=O)[C@H]32)C1=O ZINC000098006116 554060432 /nfs/dbraw/zinc/06/04/32/554060432.db2.gz JFSACOGEXOVPMC-GDNALLQQSA-N 0 1 528.030 2.976 40 0 KFABMN COc1cc(C)c(S(=O)(=O)NC(=[NH2+])NCCC[C@H](C(=O)[O-])N(C)C(=O)OC(C)(C)C)c(C)c1C ZINC000098091539 554176876 /nfs/dbraw/zinc/17/68/76/554176876.db2.gz CCQFOFXVPZPGDN-MRXNPFEDSA-N 0 1 500.618 2.523 40 0 KFABMN CNC(=O)c1cc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3cc(OC)ccc3OC)cc2)ccc1OC ZINC000100092455 554212740 /nfs/dbraw/zinc/21/27/40/554212740.db2.gz UGJWWULVLDGHFZ-UHFFFAOYSA-N 0 1 535.600 2.674 40 0 KFABMN CCN(CC)C(=O)CN1c2ccccc2[C@@]2(N[C@@H](CCSC)[C@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]32)C1=O ZINC000100130529 554225740 /nfs/dbraw/zinc/22/57/40/554225740.db2.gz PJFQYXJEWPMYMV-LGZHOBANSA-N 0 1 534.682 2.623 40 0 KFABMN CCN(CC)C(=O)CN1c2ccccc2[C@]2(N[C@@H](CCSC)[C@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]32)C1=O ZINC000100130532 554225760 /nfs/dbraw/zinc/22/57/60/554225760.db2.gz PJFQYXJEWPMYMV-FZYNUTEISA-N 0 1 534.682 2.623 40 0 KFABMN CCOC(=O)CN1c2ccccc2[C@@]2(N[C@@H](CCSC)[C@H]3C(=O)N(c4cccc(Cl)c4)C(=O)[C@@H]32)C1=O ZINC000100158906 554233827 /nfs/dbraw/zinc/23/38/27/554233827.db2.gz JFSACOGEXOVPMC-DUWWHKKTSA-N 0 1 528.030 2.976 40 0 KFABMN CCOC(=O)CN1c2ccccc2[C@]2(N[C@@H](CCSC)[C@H]3C(=O)N(c4cccc(Cl)c4)C(=O)[C@@H]32)C1=O ZINC000100158912 554233787 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CC(=O)OC[C@H]1O[C@@H](NC(=S)Oc2cccc(Oc3ccccc3)c2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000101572922 554798294 /nfs/dbraw/zinc/79/82/94/554798294.db2.gz NSLNXOJKPCPSDD-PUHDZGQXSA-N 0 1 575.592 2.815 40 0 KFABMN CC(=O)OC[C@@H]1O[C@@H](NC(=S)Oc2cccc(Oc3ccccc3)c2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000101572927 554798213 /nfs/dbraw/zinc/79/82/13/554798213.db2.gz NSLNXOJKPCPSDD-QJJBCJIQSA-N 0 1 575.592 2.815 40 0 KFABMN O=C(C[C@H]1C(=O)NCCN1C(=O)CN1CCN(C(c2ccccc2)c2ccccc2)CC1)Nc1ccc(F)cc1 ZINC000102100423 554881195 /nfs/dbraw/zinc/88/11/95/554881195.db2.gz SWLGVJGPECFZSF-MHZLTWQESA-N 0 1 543.643 2.889 40 0 KFABMN O=C(C[C@@H]1C(=O)NCCN1C(=O)CN1CCN(C(c2ccccc2)c2ccccc2)CC1)Nc1ccc(F)cc1 ZINC000102100428 554881188 /nfs/dbraw/zinc/88/11/88/554881188.db2.gz SWLGVJGPECFZSF-HHHXNRCGSA-N 0 1 543.643 2.889 40 0 KFABMN COc1ccc(NC(=O)C[C@@H]2C(=O)NCCN2C(=O)CN2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1 ZINC000102245566 554903496 /nfs/dbraw/zinc/90/34/96/554903496.db2.gz 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/nfs/dbraw/zinc/06/25/91/1059062591.db2.gz QQXFPUUHTIJTAW-AREMUKBSSA-N 0 1 518.010 2.645 40 0 KFABMN CN1CC(=O)N(CCCOc2ccc(CN3CCOC[C@](O)(COc4ccc(Cl)cc4)C3)cc2)C1=O ZINC000585280647 1059062728 /nfs/dbraw/zinc/06/27/28/1059062728.db2.gz QQXFPUUHTIJTAW-SANMLTNESA-N 0 1 518.010 2.645 40 0 KFABMN Cc1cc(OC[C@@]2(O)CN(Cc3ccc(OCCCN4CC(=O)NC4=O)cc3)CC[C@@H]2O)cc(C)c1Cl ZINC000585281302 1059067751 /nfs/dbraw/zinc/06/77/51/1059067751.db2.gz HWUYUOSNHOIEGN-HOFKKMOUSA-N 0 1 532.037 2.654 40 0 KFABMN CCOc1cc(CN2CCC(Nc3ncnc4sc(C(=O)N5CCOCC5)c(C)c43)CC2)ccc1OCCO ZINC000585294158 1059074531 /nfs/dbraw/zinc/07/45/31/1059074531.db2.gz OXLZATUPLDAMTJ-UHFFFAOYSA-N 0 1 555.701 2.740 40 0 KFABMN CCOc1cc(CN2CCC(Nc3ncnc4sc(C(=O)N5CCCC5)c(C)c43)CC2)ccc1OCC(N)=O ZINC000585294405 1059436093 /nfs/dbraw/zinc/43/60/93/1059436093.db2.gz QSEUSQJRNFGDNG-UHFFFAOYSA-N 0 1 552.701 2.997 40 0 KFABMN COc1cc(CN2CCC(Nc3ncnc4sc(C(=O)N5CCCC5)c(C)c43)CC2)ccc1OCC(N)=O ZINC000585294986 1059074713 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O=C1NC2(CCN(Cc3ccncc3)CC2)CCOc2cc(-c3ccccc3)ccc2S(=O)(=O)N2C[C@H](O)C[C@@H]12 ZINC001548889044 1059777183 /nfs/dbraw/zinc/77/71/83/1059777183.db2.gz FEIODWJKHIMFRV-FTJBHMTQSA-N 0 1 562.692 2.806 40 0 KFABMN COc1cccc(-c2ccc3c(c2)OCCC2(CCN(Cc4ccccn4)CC2)NC(=O)[C@@H]2C[C@@H](O)CN2S3(=O)=O)c1 ZINC001548889410 1059777393 /nfs/dbraw/zinc/77/73/93/1059777393.db2.gz GNXOUGPLZCSIMO-VPUSJEBWSA-N 0 1 592.718 2.815 40 0 KFABMN Cc1cccnc1CN1CCC2(CC1)CCOc1cc(-c3cccnc3)ccc1S(=O)(=O)N1C[C@H](O)C[C@H]1C(=O)N2 ZINC001548889607 1059778139 /nfs/dbraw/zinc/77/81/39/1059778139.db2.gz IFKZWSFNKPCWHO-RSXGOPAZSA-N 0 1 577.707 2.509 40 0 KFABMN COc1cccc(-c2ccc3c(c2)OCCC2(CCN(Cc4cccnc4)CC2)NC(=O)[C@@H]2C[C@@H](O)CN2S3(=O)=O)c1 ZINC001548889876 1059778727 /nfs/dbraw/zinc/77/87/27/1059778727.db2.gz LJRBIPYKMXTBBA-VPUSJEBWSA-N 0 1 592.718 2.815 40 0 KFABMN Cn1cc(-c2ccc3c(c2)OCCC2(CCN(Cc4ccccc4Cl)CC2)NC(=O)[C@@H]2C[C@@H](O)CN2S3(=O)=O)cn1 ZINC001548889909 1059778633 /nfs/dbraw/zinc/77/86/33/1059778633.db2.gz LSUKWHFHVOVWQI-NOZRDPDXSA-N 0 1 600.141 2.798 40 0 KFABMN O=C1NC2(CCN(CCC(F)(F)F)CC2)CCOc2cc(-c3cccnc3)ccc2S(=O)(=O)N2C[C@H](O)C[C@@H]12 ZINC001548890514 1059779165 /nfs/dbraw/zinc/77/91/65/1059779165.db2.gz RCFXPEWXUPIRCE-RTWAWAEBSA-N 0 1 568.618 2.558 40 0 KFABMN O=C1NC2(CCN(Cc3cccnc3)CC2)CCOc2cc(-c3ccccc3)ccc2S(=O)(=O)N2C[C@H](O)C[C@@H]12 ZINC001548890539 1059779083 /nfs/dbraw/zinc/77/90/83/1059779083.db2.gz RXFLDCLXNHOFQF-FTJBHMTQSA-N 0 1 562.692 2.806 40 0 KFABMN O=C1NC2(CCN(Cc3ccccc3F)CC2)CCOc2cc(-c3cccnc3)ccc2S(=O)(=O)N2C[C@H](O)C[C@@H]12 ZINC001548890550 1059779245 /nfs/dbraw/zinc/77/92/45/1059779245.db2.gz SSJFHZYMSSRVJC-RSXGOPAZSA-N 0 1 580.682 2.945 40 0 KFABMN Cc1cccnc1CN1CCC2(CC1)CCOc1cc(C(C)C)ccc1S(=O)(=O)N1C[C@H](O)C[C@H]1C(=O)N2 ZINC001548890972 1059779358 /nfs/dbraw/zinc/77/93/58/1059779358.db2.gz VDJPAEKBEUVYPK-VWNXMTODSA-N 0 1 542.702 2.571 40 0 KFABMN O=C1NC2(CCN(Cc3cccc(F)c3)CC2)CCOc2cc(-c3cccnc3)ccc2S(=O)(=O)N2C[C@H](O)C[C@@H]12 ZINC001548891110 1059779828 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