smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=S)NC(=O)c4ccc5c(c4)OCO5)CC3)cc21 ZINC000000720467 551537159 /nfs/dbraw/zinc/53/71/59/551537159.db2.gz RSFZUPOZBXKQNZ-UHFFFAOYSA-N 0 2 526.546 2.424 50 0 KEAALN CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(S(=O)(=O)c4ccc(NC(C)=O)cc4)CC3)cc21 ZINC000001204084 551624256 /nfs/dbraw/zinc/62/42/56/551624256.db2.gz ONXIXHMYSNAGEX-UHFFFAOYSA-N 0 2 516.551 2.328 50 0 KEAALN CCc1nnc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3nn(C)cc3I)cc2)s1 ZINC000002096276 551761825 /nfs/dbraw/zinc/76/18/25/551761825.db2.gz YDPKYEQEUCOJKL-UHFFFAOYSA-N 0 2 577.455 2.366 50 0 KEAALN Cn1ncc(I)c1C(=O)NC(=S)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC000002096279 551761924 /nfs/dbraw/zinc/76/19/24/551761924.db2.gz AUPCYELSAPSNMA-UHFFFAOYSA-N 0 2 548.413 2.409 50 0 KEAALN CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)c3n[nH]cc3I)cc2)s1 ZINC000002105017 551762869 /nfs/dbraw/zinc/76/28/69/551762869.db2.gz KFVQAZRKCYXLCI-UHFFFAOYSA-N 0 2 504.335 2.481 50 0 KEAALN COc1ccc2c(c1OC)C(=O)O[C@H]2c1c(=O)[nH]c(=O)n(-c2ccc(I)cc2)c1O ZINC000002268254 551804676 /nfs/dbraw/zinc/80/46/76/551804676.db2.gz PKTJGGURKIYKQK-OAHLLOKOSA-N 0 2 522.251 2.113 50 0 KEAALN COc1ccc2c(c1OC)C(=O)O[C@@H]2c1c(=O)[nH]c(=O)n(-c2ccc(I)cc2)c1O ZINC000002268255 551804668 /nfs/dbraw/zinc/80/46/68/551804668.db2.gz PKTJGGURKIYKQK-HNNXBMFYSA-N 0 2 522.251 2.113 50 0 KEAALN COc1ccc(C(=O)NC(=S)Nc2ccc(S(=O)(=O)Nc3cc(OC)nc(OC)n3)cc2)cc1 ZINC000002321281 552094081 /nfs/dbraw/zinc/09/40/81/552094081.db2.gz BMCDXMSRHKIBOE-UHFFFAOYSA-N 0 2 503.562 2.430 50 0 KEAALN Cc1cc(NS(=O)(=O)c2ccc(NC(=O)CSc3nnc(-c4ccco4)n3N)cc2)nc(C)n1 ZINC000002374244 552105963 /nfs/dbraw/zinc/10/59/63/552105963.db2.gz AGOWLGSZGSFDAL-UHFFFAOYSA-N 0 2 500.566 2.190 50 0 KEAALN Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3cc(S(=O)(=O)N4CCOCC4)ccc3C)cc2)nc(C)n1 ZINC000002626717 552138934 /nfs/dbraw/zinc/13/89/34/552138934.db2.gz NXMDULUXODTYQK-UHFFFAOYSA-N 0 2 545.643 2.476 50 0 KEAALN O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1 ZINC000002630668 552139722 /nfs/dbraw/zinc/13/97/22/552139722.db2.gz VAKDVAAZZLCNMS-UHFFFAOYSA-N 0 2 526.593 2.356 50 0 KEAALN O=C(c1ccc(NS(=O)(=O)c2cccs2)cc1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 ZINC000002633579 552140516 /nfs/dbraw/zinc/14/05/16/552140516.db2.gz QTSYWGDLPQJRJD-UHFFFAOYSA-N 0 2 549.652 2.467 50 0 KEAALN O=C(O)c1cn(C2CC2)c2cc(N3CCN(S(=O)(=O)c4ccc5c(c4)OCCO5)CC3)c(F)cc2c1=O ZINC000002644004 552144125 /nfs/dbraw/zinc/14/41/25/552144125.db2.gz OQMLZHABXASMDX-UHFFFAOYSA-N 0 2 529.546 2.456 50 0 KEAALN CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(S(=O)(=O)c4ccc5c(c4)OCCO5)CC3)cc21 ZINC000002650169 552146090 /nfs/dbraw/zinc/14/60/90/552146090.db2.gz DIPYPJQGIVRWJK-UHFFFAOYSA-N 0 2 517.535 2.141 50 0 KEAALN O=C(CCc1nnc(SCC(=O)N2CCc3ccccc32)[nH]c1=O)OCC(=O)N1CCc2ccccc21 ZINC000002659835 552150253 /nfs/dbraw/zinc/15/02/53/552150253.db2.gz BSYUVFDFGNTBAN-UHFFFAOYSA-N 0 2 519.583 2.324 50 0 KEAALN O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000002668870 552152231 /nfs/dbraw/zinc/15/22/31/552152231.db2.gz WUDWHMYRTPEBLR-UHFFFAOYSA-N 0 2 508.603 2.217 50 0 KEAALN CS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1ccc2c(c1)OCO2 ZINC000002876466 552207687 /nfs/dbraw/zinc/20/76/87/552207687.db2.gz QBAMMTUQLMLHSU-UHFFFAOYSA-N 0 2 510.575 2.077 50 0 KEAALN COC(=O)c1ccc2c(c1)[nH]c(=S)n(Cc1ccc(C(=O)NCCc3ccc(S(N)(=O)=O)cc3)cc1)c2=O ZINC000002973514 552245181 /nfs/dbraw/zinc/24/51/81/552245181.db2.gz BTCRVWGHCNKTOM-UHFFFAOYSA-N 0 2 552.634 2.140 50 0 KEAALN NS(=O)(=O)c1ccc(CCNC(=O)CCCCCn2c(=O)c3cc4c(cc3[nH]c2=S)OCO4)cc1 ZINC000002974409 552246704 /nfs/dbraw/zinc/24/67/04/552246704.db2.gz BVUOSEJLNREAPT-UHFFFAOYSA-N 0 2 518.617 2.354 50 0 KEAALN NS(=O)(=O)c1ccc(CCNC(=O)c2ccc(Cn3c(=O)c4cc5c(cc4[nH]c3=S)OCO5)cc2)cc1 ZINC000002975434 552246668 /nfs/dbraw/zinc/24/66/68/552246668.db2.gz QQQBLYFQPHJCIH-UHFFFAOYSA-N 0 2 538.607 2.456 50 0 KEAALN NS(=O)(=O)c1ccc(CCNC(=O)c2ccc3c(c2)[nH]c(=S)n(Cc2ccc4c(c2)OCO4)c3=O)cc1 ZINC000003052060 552278342 /nfs/dbraw/zinc/27/83/42/552278342.db2.gz SZPMMQMIFOBDDL-UHFFFAOYSA-N 0 2 538.607 2.082 50 0 KEAALN Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3cc(S(=O)(=O)N4CCOCC4)ccc3C)cc2)no1 ZINC000003215918 552307520 /nfs/dbraw/zinc/30/75/20/552307520.db2.gz LBIWZSLHTYOFNW-UHFFFAOYSA-N 0 2 520.589 2.365 50 0 KEAALN Cc1cc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3cccc(S(=O)(=O)N(C)C)c3)cc2)no1 ZINC000003262413 552327027 /nfs/dbraw/zinc/32/70/27/552327027.db2.gz KNQPKEVBCQQNTM-UHFFFAOYSA-N 0 2 523.618 2.161 50 0 KEAALN CCOC(=O)[C@@](NC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(OC)nn2)cc1)(OCC)C(F)(F)F ZINC000003991796 552425270 /nfs/dbraw/zinc/42/52/70/552425270.db2.gz XVTYPPOTIYXWSW-GOSISDBHSA-N 0 2 521.474 2.266 50 0 KEAALN CCOC(=O)[C@](NC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(OC)nn2)cc1)(OCC)C(F)(F)F ZINC000003991797 552425231 /nfs/dbraw/zinc/42/52/31/552425231.db2.gz XVTYPPOTIYXWSW-SFHVURJKSA-N 0 2 521.474 2.266 50 0 KEAALN O=C(NN1C(=O)c2ccc(Oc3ccc4c(c3)C(=O)N(NC(=O)c3cccnc3)C4=O)cc2C1=O)c1cccnc1 ZINC000004065240 552432129 /nfs/dbraw/zinc/43/21/29/552432129.db2.gz BTOVPKITNJTBBY-UHFFFAOYSA-N 0 2 548.471 2.151 50 0 KEAALN COC(=O)c1ccc(C(=O)OC)c(NC(=S)N2CCN(CCn3c(=O)c4ccc(C(=O)OC)cc4[nH]c3=S)CC2)c1 ZINC000004767842 552481180 /nfs/dbraw/zinc/48/11/80/552481180.db2.gz CZIVVNFQPNJFSO-UHFFFAOYSA-N 0 2 599.691 2.433 50 0 KEAALN CCOC(=O)[C@](NC(=O)CC)(Nc1ccc(S(=O)(=O)Nc2ccc(OC)nn2)cc1)C(F)(F)F ZINC000005729444 552507814 /nfs/dbraw/zinc/50/78/14/552507814.db2.gz YGQANBCTQPYFME-GOSISDBHSA-N 0 2 505.475 2.046 50 0 KEAALN CC1(C)O[C@@H]2[C@@H]3OC(C)(C)O[C@H]3[C@@H](COCC(=O)Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)O[C@H]2O1 ZINC000006101442 552534448 /nfs/dbraw/zinc/53/44/48/552534448.db2.gz RUUDMBRNWSHHLV-JUSBFGHESA-N 0 2 555.631 2.296 50 0 biogenic KEAALN COc1cc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)COc3ccccc3OC)cc2)nc(OC)n1 ZINC000006142760 552544235 /nfs/dbraw/zinc/54/42/35/552544235.db2.gz RHTZYNONEZENKX-UHFFFAOYSA-N 0 2 533.588 2.195 50 0 KEAALN COc1cc(NS(=O)(=O)c2ccc(NC(=O)CSc3nnc(-c4ccncc4)o3)cc2)nc(OC)n1 ZINC000006142957 552544486 /nfs/dbraw/zinc/54/44/86/552544486.db2.gz IDCWCARWIPTEFS-UHFFFAOYSA-N 0 2 529.560 2.470 50 0 KEAALN COc1ccc(OCC(=O)NC(=S)Nc2ccc(S(=O)(=O)Nc3cc(OC)nc(OC)n3)cc2)cc1 ZINC000008400539 553004954 /nfs/dbraw/zinc/00/49/54/553004954.db2.gz ZCRJWQNTCHZYBB-UHFFFAOYSA-N 0 2 533.588 2.195 50 0 KEAALN CCOC(=O)N[C@](Nc1ccc(S(=O)(=O)Nc2ccc(OC)nn2)cc1)(C(=O)OCC)C(F)(F)F ZINC000008445383 553054235 /nfs/dbraw/zinc/05/42/35/553054235.db2.gz AIRYEMADROODMT-GOSISDBHSA-N 0 2 521.474 2.266 50 0 KEAALN CCOC(=O)N[C@@](Nc1ccc(S(=O)(=O)Nc2ccc(OC)nn2)cc1)(C(=O)OCC)C(F)(F)F ZINC000008445384 553054200 /nfs/dbraw/zinc/05/42/00/553054200.db2.gz AIRYEMADROODMT-SFHVURJKSA-N 0 2 521.474 2.266 50 0 KEAALN CCOC(=O)[C@@](NC(=O)CC)(Nc1ccc(S(=O)(=O)Nc2ccc(OC)nn2)cc1)C(F)(F)F ZINC000008445386 553054214 /nfs/dbraw/zinc/05/42/14/553054214.db2.gz YGQANBCTQPYFME-SFHVURJKSA-N 0 2 505.475 2.046 50 0 KEAALN COc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)cc2)nc(OC)n1 ZINC000008445673 553054667 /nfs/dbraw/zinc/05/46/67/553054667.db2.gz NSRZAOJMWIXZIU-UHFFFAOYSA-N 0 2 547.615 2.331 50 0 KEAALN O=c1c(C(c2ccc(Br)cc2)c2c(O)nc3n(c2=O)CCS3)c(O)nc2n1CCS2 ZINC000008837590 553164066 /nfs/dbraw/zinc/16/40/66/553164066.db2.gz NZPYQGKTXWDDFW-NSHDSACASA-N 0 2 507.391 2.365 50 0 KEAALN COC(=O)[C@H](C)NC(=S)N1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)C[C@H]1C ZINC000009273940 553232412 /nfs/dbraw/zinc/23/24/12/553232412.db2.gz DSIWMBJGALIHHO-OLZOCXBDSA-N 0 2 520.583 2.129 50 0 KEAALN COC(=O)[C@H](C)NC(=S)N1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)C[C@@H]1C ZINC000009273941 553232457 /nfs/dbraw/zinc/23/24/57/553232457.db2.gz DSIWMBJGALIHHO-STQMWFEESA-N 0 2 520.583 2.129 50 0 KEAALN COc1cc(C(c2c(O)nc3n(c2=O)CCCS3)c2c(O)nc3n(c2=O)CCCS3)ccc1O ZINC000009335039 553243461 /nfs/dbraw/zinc/24/34/61/553243461.db2.gz IFPFIAKDQXKXEA-UHFFFAOYSA-N 0 2 502.574 2.097 50 0 KEAALN Cc1nc(NS(=O)(=O)c2ccccc2)sc1NC(=O)OCCOc1nc(N(C)C)nc(N(C)C)n1 ZINC000009601636 553286838 /nfs/dbraw/zinc/28/68/38/553286838.db2.gz CJOLXJBJWAWEQX-UHFFFAOYSA-N 0 2 522.613 2.197 50 0 KEAALN O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1cccc(S(=O)(=O)N2CCOCC2)c1 ZINC000012497373 553381858 /nfs/dbraw/zinc/38/18/58/553381858.db2.gz PTZVGDFXOUYSCG-UHFFFAOYSA-N 0 2 508.603 2.217 50 0 KEAALN Cc1cc(NS(=O)(=O)c2ccc(NC(=O)CN3C(=O)N[C@@](C)(c4ccccc4)C3=O)cc2)nc(C)n1 ZINC000012536195 553387601 /nfs/dbraw/zinc/38/76/01/553387601.db2.gz XCAHLOHAGFCBKR-DEOSSOPVSA-N 0 2 508.560 2.300 50 0 KEAALN Cc1cc(NS(=O)(=O)c2ccc(NC(=O)CN3C(=O)N[C@](C)(c4ccccc4)C3=O)cc2)nc(C)n1 ZINC000012536196 553387607 /nfs/dbraw/zinc/38/76/07/553387607.db2.gz XCAHLOHAGFCBKR-XMMPIXPASA-N 0 2 508.560 2.300 50 0 KEAALN O=C(COC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1)N1CCN(C(=O)c2ccco2)CC1 ZINC000012600477 553401437 /nfs/dbraw/zinc/40/14/37/553401437.db2.gz GVOCMCKRMUQBLN-UHFFFAOYSA-N 0 2 503.558 2.283 50 0 KEAALN COc1ccc(CCn2c(O)c([C@@H]3c4cc(OC)c(OC)cc4CCN3C(C)=O)c(=O)[nH]c2=O)cc1OC ZINC000012661575 553412423 /nfs/dbraw/zinc/41/24/23/553412423.db2.gz UYNKLYCUFZZAKN-DEOSSOPVSA-N 0 2 525.558 2.013 50 0 biogenic KEAALN COc1ccc(CCn2c(=O)[nH]c(O)c([C@@H]3c4cc(OC)c(OC)cc4CCN3C(C)=O)c2=O)cc1OC ZINC000012661575 553412422 /nfs/dbraw/zinc/41/24/22/553412422.db2.gz UYNKLYCUFZZAKN-DEOSSOPVSA-N 0 2 525.558 2.013 50 0 biogenic KEAALN O=C(CC1SC(N2CCCCC2)=NC1=O)Nc1cccc(C(=O)N2CCN(c3ncccn3)CC2)c1 ZINC000013129839 553451007 /nfs/dbraw/zinc/45/10/07/553451007.db2.gz HZHPOBJRADMCEQ-FQEVSTJZSA-N 0 2 507.620 2.252 50 0 KEAALN O=C(C[C@@H]1SC(N2CCCCC2)=NC1=O)Nc1cccc(C(=O)N2CCN(c3ncccn3)CC2)c1 ZINC000013129839 553451005 /nfs/dbraw/zinc/45/10/05/553451005.db2.gz HZHPOBJRADMCEQ-FQEVSTJZSA-N 0 2 507.620 2.252 50 0 KEAALN O=C(CC1SC(N2CCCCC2)=NC1=O)Nc1cccc(C(=O)N2CCN(c3ncccn3)CC2)c1 ZINC000013129840 553451013 /nfs/dbraw/zinc/45/10/13/553451013.db2.gz HZHPOBJRADMCEQ-HXUWFJFHSA-N 0 2 507.620 2.252 50 0 KEAALN O=C(C[C@H]1SC(N2CCCCC2)=NC1=O)Nc1cccc(C(=O)N2CCN(c3ncccn3)CC2)c1 ZINC000013129840 553451012 /nfs/dbraw/zinc/45/10/12/553451012.db2.gz HZHPOBJRADMCEQ-HXUWFJFHSA-N 0 2 507.620 2.252 50 0 KEAALN COc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)cc2)ncn1 ZINC000013153845 553456923 /nfs/dbraw/zinc/45/69/23/553456923.db2.gz BSRSQCNTGCHMNF-UHFFFAOYSA-N 0 2 517.589 2.323 50 0 KEAALN COC(=O)c1ccc(C(c2c(O)nc3n(c2=O)CCCS3)c2c(O)nc3n(c2=O)CCCS3)cc1 ZINC000013556818 553471344 /nfs/dbraw/zinc/47/13/44/553471344.db2.gz KNMVQGWYVIFXLM-UHFFFAOYSA-N 0 2 514.585 2.170 50 0 KEAALN O=c1c(C(c2ccc(Br)cc2)c2c(O)nc3n(c2=O)CCS3)c(O)nc2n1CCS2 ZINC000013635518 553478814 /nfs/dbraw/zinc/47/88/14/553478814.db2.gz NZPYQGKTXWDDFW-LLVKDONJSA-N 0 2 507.391 2.365 50 0 KEAALN COC(=O)[C@@H](C)NC(=S)N1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)C[C@@H]1C ZINC000013655682 553480659 /nfs/dbraw/zinc/48/06/59/553480659.db2.gz DSIWMBJGALIHHO-QWHCGFSZSA-N 0 2 520.583 2.129 50 0 KEAALN COc1ccc(C(c2c(O)nc3n(c2=O)CCCS3)c2c(O)nc3n(c2=O)CCCS3)cc1OC ZINC000013764039 553488802 /nfs/dbraw/zinc/48/88/02/553488802.db2.gz XTILELGSWSNECN-UHFFFAOYSA-N 0 2 516.601 2.400 50 0 KEAALN O=c1c(C(c2cccc(Br)c2)c2c(O)nc3n(c2=O)CCS3)c(O)nc2n1CCS2 ZINC000013765344 553488892 /nfs/dbraw/zinc/48/88/92/553488892.db2.gz RKVAUBONBATALB-UHFFFAOYSA-N 0 2 507.391 2.365 50 0 KEAALN O=c1c(C(c2ccc(Br)cc2)c2c(O)nc3n(c2=O)CCS3)c(O)nc2n1CCS2 ZINC000013765347 553488962 /nfs/dbraw/zinc/48/89/62/553488962.db2.gz FVJUWVLINFGROX-UHFFFAOYSA-N 0 2 507.391 2.365 50 0 KEAALN CCOc1cc(C(c2c(O)nc3n(c2=O)CCCS3)c2c(O)nc3n(c2=O)CCCS3)ccc1O ZINC000013765621 553488888 /nfs/dbraw/zinc/48/88/88/553488888.db2.gz IAEAYCHDAFZGIQ-UHFFFAOYSA-N 0 2 516.601 2.487 50 0 KEAALN COc1ccc(C(c2c(O)nc3n(c2=O)CCCS3)c2c(O)nc3n(c2=O)CCCS3)c(OC)c1 ZINC000013775473 553489805 /nfs/dbraw/zinc/48/98/05/553489805.db2.gz ISYFCPNBXCWPRV-UHFFFAOYSA-N 0 2 516.601 2.400 50 0 KEAALN CCOC(=O)N1CCN(C(=O)c2ccc(Cn3c(=O)c4ccc(C(=O)OC)cc4[nH]c3=S)cc2)CC1 ZINC000015879908 553539966 /nfs/dbraw/zinc/53/99/66/553539966.db2.gz LHLMXMURWHKMER-UHFFFAOYSA-N 0 2 510.572 2.434 50 0 KEAALN CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=S)N[C@@H](CCSC)C(=O)OC)CC3)cc21 ZINC000016400159 553562658 /nfs/dbraw/zinc/56/26/58/553562658.db2.gz KXMQSVOMWWPAPZ-KRWDZBQOSA-N 0 2 524.640 2.150 50 0 KEAALN CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=S)N[C@H](CCSC)C(=O)OC)CC3)cc21 ZINC000016400162 553562668 /nfs/dbraw/zinc/56/26/68/553562668.db2.gz KXMQSVOMWWPAPZ-QGZVFWFLSA-N 0 2 524.640 2.150 50 0 KEAALN O=C(Cn1ncn(-c2ccccc2)c1=S)NN=Cc1ccc(OC(=O)C[C@@H]2SC(=O)NC2=O)cc1 ZINC000027642118 1066355559 /nfs/dbraw/zinc/35/55/59/1066355559.db2.gz NEFYUFIWOUOKAJ-KRWDZBQOSA-N 0 2 510.557 2.201 50 0 KEAALN O=C(Cn1ncn(-c2ccccc2)c1=S)NN=Cc1ccc(OC(=O)C[C@H]2SC(=O)NC2=O)cc1 ZINC000027642123 1066355525 /nfs/dbraw/zinc/35/55/25/1066355525.db2.gz NEFYUFIWOUOKAJ-QGZVFWFLSA-N 0 2 510.557 2.201 50 0 KEAALN COC(=O)c1ccc2c(c1)[nH]c(=S)n(CCCC(=O)N1CCN(Cc3ccc4c(c3)OCO4)CC1)c2=O ZINC000032959248 553881876 /nfs/dbraw/zinc/88/18/76/553881876.db2.gz DGUDSDAOQKBKBQ-UHFFFAOYSA-N 0 2 524.599 2.325 50 0 KEAALN CC(C)NC(=O)C[NH+]1CCN(c2cc(C(=O)[O-])c3cc(NS(=O)(=O)c4ccccc4)ccc3n2)CC1 ZINC000033256334 553915275 /nfs/dbraw/zinc/91/52/75/553915275.db2.gz HBZBOTVYLLDSTL-UHFFFAOYSA-N 0 2 511.604 2.380 50 0 KEAALN CCCNC(=O)C[NH+]1CCN(c2cc(C(=O)[O-])c3cc(NS(=O)(=O)c4ccccc4)ccc3n2)CC1 ZINC000033256336 553915123 /nfs/dbraw/zinc/91/51/23/553915123.db2.gz SKLAYGXACSFMMO-UHFFFAOYSA-N 0 2 511.604 2.382 50 0 KEAALN O=C([O-])c1cc(N2CC[NH+](CC(=O)N3CCCC3)CC2)nc2ccc(NS(=O)(=O)c3ccccc3)cc21 ZINC000033256337 553915179 /nfs/dbraw/zinc/91/51/79/553915179.db2.gz YWTZQHKECSOFSE-UHFFFAOYSA-N 0 2 523.615 2.478 50 0 KEAALN CC1(C)O[C@@H]2O[C@H](COCC(=O)Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)[C@@H]3OC(C)(C)O[C@@H]3[C@@H]2O1 ZINC000033354020 553928148 /nfs/dbraw/zinc/92/81/48/553928148.db2.gz RUUDMBRNWSHHLV-HTDHLNIYSA-N 0 2 555.631 2.296 50 0 biogenic KEAALN Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)cc2)no1 ZINC000033563660 553962897 /nfs/dbraw/zinc/96/28/97/553962897.db2.gz LDCDEBMLNQTXRK-UHFFFAOYSA-N 0 2 506.562 2.057 50 0 KEAALN O=C(CN1CCN(C(=O)CCc2nnc(-c3ccc(OCC4CCC4)cc3)[nH]c2=O)CC1)N1CCCC1 ZINC000034764067 554002490 /nfs/dbraw/zinc/00/24/90/554002490.db2.gz QQMJWFNUBMLLCQ-UHFFFAOYSA-N 0 2 508.623 2.122 50 0 KEAALN O=C(CN1CCN(C(=O)CCc2nnc(-c3cccc(OCC4CCC4)c3)[nH]c2=O)CC1)N1CCCC1 ZINC000034765733 554002576 /nfs/dbraw/zinc/00/25/76/554002576.db2.gz IRGCJLIEIFLRCP-UHFFFAOYSA-N 0 2 508.623 2.122 50 0 KEAALN CCOCCOc1ccc(-c2nnc(CCC(=O)N3CCC[C@H](C(=O)OCC)C3)c(=O)[nH]2)cc1OC ZINC000034766933 554002969 /nfs/dbraw/zinc/00/29/69/554002969.db2.gz UOHPIKHVCGHYAU-SFHVURJKSA-N 0 2 502.568 2.402 50 0 KEAALN CCOCCOc1ccc(-c2nnc(CCC(=O)N3CCC[C@@H](C(=O)OCC)C3)c(=O)[nH]2)cc1OC ZINC000034766938 554002900 /nfs/dbraw/zinc/00/29/00/554002900.db2.gz UOHPIKHVCGHYAU-GOSISDBHSA-N 0 2 502.568 2.402 50 0 KEAALN CCN1C(=O)c2cccc3cc(S(=O)(=O)Nc4cc(S(=O)(=O)NC)ccc4OC)cc(c32)C1=O ZINC000035685727 554063281 /nfs/dbraw/zinc/06/32/81/554063281.db2.gz XXJOFOOJWWEADF-UHFFFAOYSA-N 0 2 503.558 2.173 50 0 KEAALN C[C@H](NC(=O)c1ccc(NC(=O)CC2SC(N3CCCC3)=NC2=O)cc1)c1ccc(S(N)(=O)=O)cc1 ZINC000038140455 554263614 /nfs/dbraw/zinc/26/36/14/554263614.db2.gz FPFRNHJWBOUVPR-MGPUTAFESA-N 0 2 529.644 2.247 50 0 KEAALN C[C@H](NC(=O)c1ccc(NC(=O)C[C@H]2SC(N3CCCC3)=NC2=O)cc1)c1ccc(S(N)(=O)=O)cc1 ZINC000038140455 554263612 /nfs/dbraw/zinc/26/36/12/554263612.db2.gz FPFRNHJWBOUVPR-MGPUTAFESA-N 0 2 529.644 2.247 50 0 KEAALN C[C@@H](NC(=O)c1ccc(NC(=O)CC2SC(N3CCCC3)=NC2=O)cc1)c1ccc(S(N)(=O)=O)cc1 ZINC000038140456 554263697 /nfs/dbraw/zinc/26/36/97/554263697.db2.gz FPFRNHJWBOUVPR-FOIQADDNSA-N 0 2 529.644 2.247 50 0 KEAALN C[C@@H](NC(=O)c1ccc(NC(=O)C[C@H]2SC(N3CCCC3)=NC2=O)cc1)c1ccc(S(N)(=O)=O)cc1 ZINC000038140456 554263695 /nfs/dbraw/zinc/26/36/95/554263695.db2.gz FPFRNHJWBOUVPR-FOIQADDNSA-N 0 2 529.644 2.247 50 0 KEAALN C[C@H](NC(=O)c1ccc(NC(=O)CC2SC(N3CCCC3)=NC2=O)cc1)c1ccc(S(N)(=O)=O)cc1 ZINC000038140457 554263630 /nfs/dbraw/zinc/26/36/30/554263630.db2.gz FPFRNHJWBOUVPR-YWZLYKJASA-N 0 2 529.644 2.247 50 0 KEAALN C[C@H](NC(=O)c1ccc(NC(=O)C[C@@H]2SC(N3CCCC3)=NC2=O)cc1)c1ccc(S(N)(=O)=O)cc1 ZINC000038140457 554263628 /nfs/dbraw/zinc/26/36/28/554263628.db2.gz FPFRNHJWBOUVPR-YWZLYKJASA-N 0 2 529.644 2.247 50 0 KEAALN C[C@@H](NC(=O)c1ccc(NC(=O)CC2SC(N3CCCC3)=NC2=O)cc1)c1ccc(S(N)(=O)=O)cc1 ZINC000038140458 554263580 /nfs/dbraw/zinc/26/35/80/554263580.db2.gz FPFRNHJWBOUVPR-QRWLVFNGSA-N 0 2 529.644 2.247 50 0 KEAALN C[C@@H](NC(=O)c1ccc(NC(=O)C[C@@H]2SC(N3CCCC3)=NC2=O)cc1)c1ccc(S(N)(=O)=O)cc1 ZINC000038140458 554263579 /nfs/dbraw/zinc/26/35/79/554263579.db2.gz FPFRNHJWBOUVPR-QRWLVFNGSA-N 0 2 529.644 2.247 50 0 KEAALN CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(S(=O)(=O)N(CCOC)CCOC)cc3)cc2)s1 ZINC000059522820 554403783 /nfs/dbraw/zinc/40/37/83/554403783.db2.gz MYACFCFVWRFNFW-UHFFFAOYSA-N 0 2 583.714 2.437 50 0 KEAALN O=C(Nc1cnn([C@@H]2O[C@H](CO)[C@@H](OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)c(=O)n1)c1ccccc1 ZINC000070665629 553596627 /nfs/dbraw/zinc/59/66/27/553596627.db2.gz UXQCBWNFMHYCKY-IGGXFAESSA-N 0 2 556.531 2.232 50 0 biogenic KEAALN Cc1c(C(=O)[O-])nn(C)c1Oc1ccc(NC(=O)c2cccs2)cc1S(=O)(=O)N1CC[NH+](C)CC1 ZINC000096318289 553751579 /nfs/dbraw/zinc/75/15/79/553751579.db2.gz XGGCATFKTXPPBY-UHFFFAOYSA-N 0 2 519.605 2.469 50 0 KEAALN O=C(CCC(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1 ZINC000097948586 553795002 /nfs/dbraw/zinc/79/50/02/553795002.db2.gz BGLWVNMQAOMFIE-UHFFFAOYSA-N 0 2 582.624 2.226 50 0 KEAALN COc1cc(OC)c(C(c2c(O)nc3n(c2=O)CCCS3)c2c(O)nc3n(c2=O)CCCS3)cc1OC ZINC000097949812 553803511 /nfs/dbraw/zinc/80/35/11/553803511.db2.gz BKWICXKUQNFRQZ-UHFFFAOYSA-N 0 2 546.627 2.409 50 0 KEAALN COc1ccc(C(c2c(O)nc3n(c2=O)CCCS3)c2c(O)nc3n(c2=O)CCCS3)c(OC)c1OC ZINC000097950367 553804063 /nfs/dbraw/zinc/80/40/63/553804063.db2.gz CZGCCYSBXZUKMR-UHFFFAOYSA-N 0 2 546.627 2.409 50 0 KEAALN CC1(C)O[C@H]2O[C@H](COCC(=O)Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)[C@@H]3OC(C)(C)O[C@@H]3[C@H]2O1 ZINC000097956244 553836923 /nfs/dbraw/zinc/83/69/23/553836923.db2.gz RUUDMBRNWSHHLV-DABHTEOTSA-N 0 2 555.631 2.296 50 0 KEAALN COC(=O)c1ccccc1S(=O)(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1OCC(F)(F)F ZINC000097981287 553992689 /nfs/dbraw/zinc/99/26/89/553992689.db2.gz ZQPWEXCFOMPQMZ-UHFFFAOYSA-N 0 2 538.522 2.236 50 0 KEAALN CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)cc2)s1 ZINC000097993275 554030808 /nfs/dbraw/zinc/03/08/08/554030808.db2.gz MBJNXRPJVOKDDU-UHFFFAOYSA-N 0 2 537.645 2.175 50 0 KEAALN COc1ccc(NS(=O)(=O)c2ccc(NC(=O)CN3C(=O)c4ccccc4S3(=O)=O)cc2)c(OC)c1 ZINC000098044647 554129223 /nfs/dbraw/zinc/12/92/23/554129223.db2.gz XINXQELAKWZJLK-UHFFFAOYSA-N 0 2 531.568 2.288 50 0 KEAALN O=C(OC[C@H]1O[C@@H](n2ncc(=O)[nH]c2=O)[C@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1)c1ccccc1 ZINC000100017233 554181648 /nfs/dbraw/zinc/18/16/48/554181648.db2.gz SRPSJMLVXZRXTM-WJNCPCKPSA-N 0 2 557.515 2.137 50 0 biogenic KEAALN COc1cc(NS(=O)(=O)c2ccc(N3CC4=C(C3=O)[C@H](c3ccccc3)NC(=O)N4C)cc2)nc(OC)n1 ZINC000100245234 554261402 /nfs/dbraw/zinc/26/14/02/554261402.db2.gz BKBGFRQXIVWVTG-QFIPXVFZSA-N 0 2 536.570 2.292 50 0 KEAALN COc1cc(NS(=O)(=O)c2ccc(N3CC4=C(C3=O)[C@@H](c3ccccc3)NC(=O)N4C)cc2)nc(OC)n1 ZINC000100245238 554261388 /nfs/dbraw/zinc/26/13/88/554261388.db2.gz BKBGFRQXIVWVTG-JOCHJYFZSA-N 0 2 536.570 2.292 50 0 KEAALN COc1ccc(CCn2c(O)c([C@H]3c4cc(OC)c(OC)cc4CCN3C(C)=O)c(=O)[nH]c2=O)cc1OC ZINC000100749908 554465947 /nfs/dbraw/zinc/46/59/47/554465947.db2.gz UYNKLYCUFZZAKN-XMMPIXPASA-N 0 2 525.558 2.013 50 0 biogenic KEAALN COc1ccc(CCn2c(=O)[nH]c(O)c([C@H]3c4cc(OC)c(OC)cc4CCN3C(C)=O)c2=O)cc1OC ZINC000100749908 554465944 /nfs/dbraw/zinc/46/59/44/554465944.db2.gz UYNKLYCUFZZAKN-XMMPIXPASA-N 0 2 525.558 2.013 50 0 biogenic KEAALN O=c1[nH]c(=O)n(Cc2ccccc2)c(O)c1[C@@H]1c2ccccc2Oc2[nH]c(=O)n(Cc3ccccc3)c(=O)c21 ZINC000101268509 554700009 /nfs/dbraw/zinc/70/00/09/554700009.db2.gz CXRPWSQDPSCOTB-NRFANRHFSA-N 0 2 522.517 2.475 50 0 KEAALN O=c1[nH]c(O)c([C@@H]2c3ccccc3Oc3[nH]c(=O)n(Cc4ccccc4)c(=O)c32)c(=O)n1Cc1ccccc1 ZINC000101268509 554700007 /nfs/dbraw/zinc/70/00/07/554700007.db2.gz CXRPWSQDPSCOTB-NRFANRHFSA-N 0 2 522.517 2.475 50 0 KEAALN O=c1[nH]c(=O)n(Cc2ccccc2)c(O)c1[C@H]1c2ccccc2Oc2[nH]c(=O)n(Cc3ccccc3)c(=O)c21 ZINC000101268512 554700050 /nfs/dbraw/zinc/70/00/50/554700050.db2.gz CXRPWSQDPSCOTB-OAQYLSRUSA-N 0 2 522.517 2.475 50 0 KEAALN O=c1[nH]c(O)c([C@H]2c3ccccc3Oc3[nH]c(=O)n(Cc4ccccc4)c(=O)c32)c(=O)n1Cc1ccccc1 ZINC000101268512 554700048 /nfs/dbraw/zinc/70/00/48/554700048.db2.gz CXRPWSQDPSCOTB-OAQYLSRUSA-N 0 2 522.517 2.475 50 0 KEAALN CC(=O)N1CCc2cc(Br)c(S(=O)(=O)Nc3cc4c(cc3C)n(C)c(=O)c(=O)n4C)cc21 ZINC000101450215 554775463 /nfs/dbraw/zinc/77/54/63/554775463.db2.gz NMJPLAGBCRBVDG-UHFFFAOYSA-N 0 2 521.393 2.018 50 0 KEAALN CCOC(=O)c1[nH]c(COC(=O)[C@H](NS(=O)(=O)c2ccc(Cl)cc2)[C@@H](C)O)c(C(=O)OCC)c1C ZINC000101470932 554781785 /nfs/dbraw/zinc/78/17/85/554781785.db2.gz GVWRBODKSJXZGL-BFUOFWGJSA-N 0 2 530.983 2.101 50 0 KEAALN CCOC(=O)c1[nH]c(COC(=O)[C@@H](NS(=O)(=O)c2ccc(Cl)cc2)[C@@H](C)O)c(C(=O)OCC)c1C ZINC000101470935 554781679 /nfs/dbraw/zinc/78/16/79/554781679.db2.gz GVWRBODKSJXZGL-YJYMSZOUSA-N 0 2 530.983 2.101 50 0 KEAALN CCOC(=O)c1[nH]c(COC(=O)[C@H](NS(=O)(=O)c2ccc(Cl)cc2)[C@H](C)O)c(C(=O)OCC)c1C ZINC000101470938 554781751 /nfs/dbraw/zinc/78/17/51/554781751.db2.gz GVWRBODKSJXZGL-ORAYPTAESA-N 0 2 530.983 2.101 50 0 KEAALN CCOC(=O)c1[nH]c(COC(=O)[C@@H](NS(=O)(=O)c2ccc(Cl)cc2)[C@H](C)O)c(C(=O)OCC)c1C ZINC000101470942 554781671 /nfs/dbraw/zinc/78/16/71/554781671.db2.gz GVWRBODKSJXZGL-DJJJIMSYSA-N 0 2 530.983 2.101 50 0 KEAALN CCN1CCN(S(=O)(=O)c2ccc(OC)c(N3CCN(C(=O)c4cc(OC)c(OC)c(OC)c4)CC3)c2)CC1 ZINC000101472283 554781798 /nfs/dbraw/zinc/78/17/98/554781798.db2.gz AMEKZYZXFWCGOM-UHFFFAOYSA-N 0 2 562.689 2.010 50 0 KEAALN O=c1c(C(c2ccc3c(c2)OCO3)c2c(O)nc3n(c2=O)CCCS3)c(O)nc2n1CCCS2 ZINC000102863754 555093509 /nfs/dbraw/zinc/09/35/09/555093509.db2.gz OSVYAAHVMDRKNW-AWEZNQCLSA-N 0 2 500.558 2.112 50 0 KEAALN O=c1c(C(c2ccc3c(c2)OCO3)c2c(O)nc3n(c2=O)CCCS3)c(O)nc2n1CCCS2 ZINC000102863755 555093495 /nfs/dbraw/zinc/09/34/95/555093495.db2.gz OSVYAAHVMDRKNW-CQSZACIVSA-N 0 2 500.558 2.112 50 0 KEAALN NS(=O)(=O)c1ccc(CNC(=O)c2cccc(NC(=O)CC3SC(N4CCCCC4)=NC3=O)c2)cc1 ZINC000102911283 555142972 /nfs/dbraw/zinc/14/29/72/555142972.db2.gz LODCTXIQWMVIEX-HXUWFJFHSA-N 0 2 529.644 2.077 50 0 KEAALN NS(=O)(=O)c1ccc(CNC(=O)c2cccc(NC(=O)C[C@H]3SC(N4CCCCC4)=NC3=O)c2)cc1 ZINC000102911283 555142969 /nfs/dbraw/zinc/14/29/69/555142969.db2.gz LODCTXIQWMVIEX-HXUWFJFHSA-N 0 2 529.644 2.077 50 0 KEAALN NS(=O)(=O)c1ccc(CNC(=O)c2cccc(NC(=O)CC3SC(N4CCCCC4)=NC3=O)c2)cc1 ZINC000102911286 555143003 /nfs/dbraw/zinc/14/30/03/555143003.db2.gz LODCTXIQWMVIEX-FQEVSTJZSA-N 0 2 529.644 2.077 50 0 KEAALN NS(=O)(=O)c1ccc(CNC(=O)c2cccc(NC(=O)C[C@@H]3SC(N4CCCCC4)=NC3=O)c2)cc1 ZINC000102911286 555143002 /nfs/dbraw/zinc/14/30/02/555143002.db2.gz LODCTXIQWMVIEX-FQEVSTJZSA-N 0 2 529.644 2.077 50 0 KEAALN CN(C)S(=O)(=O)c1cccc(NC(=O)COC(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2O)c1 ZINC000102931612 555159267 /nfs/dbraw/zinc/15/92/67/555159267.db2.gz OLDUQJDQDCAODX-UHFFFAOYSA-N 0 2 539.613 2.300 50 0 KEAALN COc1cc(NS(=O)(=O)c2cc(C(=O)NCCc3ccc(S(N)(=O)=O)cc3)ccc2OC)cc(OC)c1 ZINC000102997758 555197169 /nfs/dbraw/zinc/19/71/69/555197169.db2.gz JGRQZJYXTPTZDT-UHFFFAOYSA-N 0 2 549.627 2.133 50 0 KEAALN NS(=O)(=O)c1ccc(CCNC(=O)c2cc(I)cc(I)c2O)cc1 ZINC000103009303 555205479 /nfs/dbraw/zinc/20/54/79/555205479.db2.gz YEETYZRCMLDZRK-UHFFFAOYSA-N 0 2 572.162 2.221 50 0 KEAALN COc1cc(-c2nc(=O)c(CCC(=O)N3CCN(CC(=O)N4CCCC4)CC3)n[nH]2)ccc1OCc1ccccc1F ZINC000103059239 555239693 /nfs/dbraw/zinc/23/96/93/555239693.db2.gz XWDIZUFYXLACMV-UHFFFAOYSA-N 0 2 578.645 2.258 50 0 KEAALN O=C(COC(=O)c1ccccc1NS(=O)(=O)c1cccs1)Nc1cccc(S(=O)(=O)N2CCOCC2)c1 ZINC000103077567 555256052 /nfs/dbraw/zinc/25/60/52/555256052.db2.gz AFMNFHWBNVVBSP-UHFFFAOYSA-N 0 2 565.651 2.365 50 0 KEAALN COc1cc(-c2nc(=O)c(CCC(=O)N3CCN(CC(=O)N4CCCC4)CC3)n[nH]2)ccc1OCc1cccc(F)c1 ZINC000103242591 555343085 /nfs/dbraw/zinc/34/30/85/555343085.db2.gz GOKVWMPHXYYKLQ-UHFFFAOYSA-N 0 2 578.645 2.258 50 0 KEAALN O=C(CN1CCN(C(=O)CCc2n[nH]c(-c3ccc(OCc4ccccc4F)cc3)nc2=O)CC1)N1CCCC1 ZINC000103361502 555365281 /nfs/dbraw/zinc/36/52/81/555365281.db2.gz WLMQMIWEKQKOJA-UHFFFAOYSA-N 0 2 548.619 2.249 50 0 KEAALN CCCc1cc(=O)oc2cc(C)cc(O[C@H](C)C(=O)NCC(=O)NCC(=O)N3CC[C@@]4(O)CCCC[C@@H]4C3)c12 ZINC000106098773 571411280 /nfs/dbraw/zinc/41/12/80/571411280.db2.gz XAKSFGPHKQCSPF-XFQHIXSQSA-N 0 2 541.645 2.207 50 0 biogenic KEAALN O=C1NC(=O)C(=CNc2ccc3c(c2)CC2(C(=O)NC(=O)NC2=O)[C@H]2CN(c4ccccc4)CCN32)C(=O)N1 ZINC000107939350 571421751 /nfs/dbraw/zinc/42/17/51/571421751.db2.gz AAWADXLRGBNWJG-LJQANCHMSA-N 0 2 529.513 2.042 50 0 KEAALN Cc1nn([C@@H]2O[C@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)c(=O)[nH]c1=O ZINC000108447331 571423556 /nfs/dbraw/zinc/42/35/56/571423556.db2.gz GWMZKXRYVUGEPF-PMHJDTQVSA-N 0 2 571.542 2.446 50 0 biogenic KEAALN CC(C)(C)OC(=O)CN1CCN(CC(=O)OC(C)(C)C)CC[NH+]([C@@H](CCC(=O)[O-])C(=O)OC(C)(C)C)CC1 ZINC000147652972 571456857 /nfs/dbraw/zinc/45/68/57/571456857.db2.gz ADHGPCATMVZKLP-FQEVSTJZSA-N 0 2 543.702 2.165 50 0 KEAALN CCOC(=O)c1ccc(-n2c(O)c(C(c3ccncc3)c3c(=O)[nH]c(=O)n(-c4ccc(C(=O)OCC)cc4)c3O)c(=O)[nH]c2=O)cc1 ZINC000150447074 571501119 /nfs/dbraw/zinc/50/11/19/571501119.db2.gz YSICIHGNTRUDKA-JOCHJYFZSA-N 0 2 641.593 2.117 50 0 KEAALN Cc1nn([C@@H]2O[C@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@@H]2OC(=O)c2ccccc2)c(=O)[nH]c1=O ZINC000170591402 1066355272 /nfs/dbraw/zinc/35/52/72/1066355272.db2.gz GWMZKXRYVUGEPF-QJXQVQFTSA-N 0 2 571.542 2.446 50 0 KEAALN CCOC(=O)CNc1nn([C@@H]2O[C@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@@H]2OC(=O)c2ccccc2)c(=O)[nH]c1=O ZINC000229863625 572162497 /nfs/dbraw/zinc/16/24/97/572162497.db2.gz YIBGABDTNWKKJI-JAVQUFKRSA-N 0 2 658.620 2.112 50 0 KEAALN COC(=O)[C@@H](C)NC(=S)N1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)C[C@H]1C ZINC000245245592 562881521 /nfs/dbraw/zinc/88/15/21/562881521.db2.gz DSIWMBJGALIHHO-CHWSQXEVSA-N 0 2 520.583 2.129 50 0 KEAALN CCOC(=O)C1=C(CN2CCN(C(=O)NC(C)C)[C@@H](C)C2)N(C)C(=O)N[C@H]1c1ccc(OC)c(OC)c1 ZINC000245326601 572233018 /nfs/dbraw/zinc/23/30/18/572233018.db2.gz GFRZURMJGXGLDA-SBUREZEXSA-N 0 2 517.627 2.341 50 0 KEAALN CCOC(=O)C1=C(CN2CCN(C(=O)NC(C)C)[C@@H](C)C2)N(C)C(=O)N[C@H]1c1cccc(OC)c1OC ZINC000245326604 572233024 /nfs/dbraw/zinc/23/30/24/572233024.db2.gz GIOBKLPPXOMIMR-JTSKRJEESA-N 0 2 517.627 2.341 50 0 KEAALN CCCNC(=O)N1CCN(CC2=C(C(=O)OCC)[C@@H](c3cccc(OC)c3OC)NC(=O)N2C)C[C@H]1C ZINC000245326671 572232917 /nfs/dbraw/zinc/23/29/17/572232917.db2.gz GZBSHTUOKZWUPK-VGOFRKELSA-N 0 2 517.627 2.343 50 0 KEAALN CC1(C)O[C@H]2[C@@H]3OC(C)(C)O[C@@H]3O[C@H](COCC(=O)Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)[C@@H]2O1 ZINC000253530032 572298116 /nfs/dbraw/zinc/29/81/16/572298116.db2.gz RUUDMBRNWSHHLV-XZEJUNMKSA-N 0 2 555.631 2.296 50 0 KEAALN CC1(C)O[C@H]2[C@H](O1)O[C@H](COCC(=O)Nc1ccc(S(=O)(=O)Nc3nccs3)cc1)[C@@H]1OC(C)(C)O[C@H]21 ZINC000253530033 572298124 /nfs/dbraw/zinc/29/81/24/572298124.db2.gz RUUDMBRNWSHHLV-ZKIDJSGLSA-N 0 2 555.631 2.296 50 0 KEAALN COc1cc(C=NNC(=O)Cn2ncn(-c3ccccc3)c2=S)ccc1OC(=O)C[C@H]1SC(=O)NC1=O ZINC000254394019 1066422053 /nfs/dbraw/zinc/42/20/53/1066422053.db2.gz VOIJIJDDEPVAAC-GOSISDBHSA-N 0 2 540.583 2.209 50 0 KEAALN COc1cc(C=NNC(=O)Cn2ncn(-c3ccccc3)c2=S)ccc1OC(=O)C[C@@H]1SC(=O)NC1=O ZINC000254394020 1066421974 /nfs/dbraw/zinc/42/19/74/1066421974.db2.gz VOIJIJDDEPVAAC-SFHVURJKSA-N 0 2 540.583 2.209 50 0 KEAALN O=C(Cn1nc(-c2ccccc2)n(-c2ccccc2)c1=O)NN=Cc1ccc(OC(=O)C[C@H]2SC(=O)NC2=O)cc1 ZINC000254401939 1066422064 /nfs/dbraw/zinc/42/20/64/1066422064.db2.gz GDESDLCUKUBOPY-JOCHJYFZSA-N 0 2 570.587 2.498 50 0 KEAALN O=C(Cn1nc(-c2ccccc2)n(-c2ccccc2)c1=O)NN=Cc1ccc(OC(=O)C[C@@H]2SC(=O)NC2=O)cc1 ZINC000254401945 1066422492 /nfs/dbraw/zinc/42/24/92/1066422492.db2.gz GDESDLCUKUBOPY-QFIPXVFZSA-N 0 2 570.587 2.498 50 0 KEAALN COc1ccc([C@H](CC(=O)NCCNc2ncnc3[nH]cnc32)c2c(O)cc(C)oc2=O)c(OC)c1OC ZINC000263585624 572119364 /nfs/dbraw/zinc/11/93/64/572119364.db2.gz KVSYBNSKLZNZDM-HNNXBMFYSA-N 0 2 524.534 2.096 50 0 KEAALN COc1ccc([C@@H](CC(=O)NCCNc2ncnc3[nH]cnc32)c2c(O)cc(C)oc2=O)c(OC)c1OC ZINC000263585625 572119379 /nfs/dbraw/zinc/11/93/79/572119379.db2.gz KVSYBNSKLZNZDM-OAHLLOKOSA-N 0 2 524.534 2.096 50 0 KEAALN CC(C)(C)OC(=O)CN1CCN(CC(=O)OC(C)(C)C)CC[NH+]([C@H](CCC(=O)[O-])C(=O)OC(C)(C)C)CC1 ZINC000263639215 572132558 /nfs/dbraw/zinc/13/25/58/572132558.db2.gz ADHGPCATMVZKLP-HXUWFJFHSA-N 0 2 543.702 2.165 50 0 KEAALN Cc1ccc2cc1Oc1cccc(c1)CO[C@@H]1CC[N@H+](Cc3cnc(NCC(=O)[O-])nc3)C[C@@H]1NC(=O)CN(C)C2=O ZINC000952862029 1066372324 /nfs/dbraw/zinc/37/23/24/1066372324.db2.gz ILWPQGHRHGFEJM-LOSJGSFVSA-N 0 2 574.638 2.435 50 0 KEAALN Cc1ccc2cc1Oc1cccc(c1)CO[C@@H]1CC[N@@H+](Cc3cnc(NCC(=O)[O-])nc3)C[C@@H]1NC(=O)CN(C)C2=O ZINC000952862029 1066372309 /nfs/dbraw/zinc/37/23/09/1066372309.db2.gz ILWPQGHRHGFEJM-LOSJGSFVSA-N 0 2 574.638 2.435 50 0 KEAALN Cc1ccc2cc1Oc1cccc(c1)CO[C@H]1CN(C(=O)CCc3cc(=O)[nH]o3)C[C@@H]1NC(=O)CN(C)C2=O ZINC000952863059 1066374343 /nfs/dbraw/zinc/37/43/43/1066374343.db2.gz ROZXRLHEQOKKRH-UPVQGACJSA-N 0 2 534.569 2.412 50 0 KEAALN