smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)cc3Cl)cc2)nc(C)n1 ZINC000001140352 194044415 /nfs/dbraw/zinc/04/44/15/194044415.db2.gz WECMGESEOOJPNN-UHFFFAOYSA-N 0 2 451.335 4.453 50 0 JIAALN O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1ccc(C(=O)c2ccccc2)cc1 ZINC000001209225 194070979 /nfs/dbraw/zinc/07/09/79/194070979.db2.gz XYERKKKPDXFLHH-UHFFFAOYSA-N 0 2 463.540 4.427 50 0 JIAALN CN1C(=O)N[C@H](c2cccc(C(F)(F)F)c2)C(=C(O)c2cccs2)[C@@]1(O)C(F)(F)F ZINC000001480255 194125807 /nfs/dbraw/zinc/12/58/07/194125807.db2.gz ZIBLQZQETGNFLE-XJKCOSOUSA-N 0 2 452.376 4.213 50 0 JIAALN O=C(COC(=O)c1ccccc1NS(=O)(=O)c1cccs1)Nc1ccccc1C(F)(F)F ZINC000003234129 194246537 /nfs/dbraw/zinc/24/65/37/194246537.db2.gz WUTDDRPHKVIQRS-UHFFFAOYSA-N 0 2 484.477 4.363 50 0 JIAALN O=C(COC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1)Nc1ncc(Cl)cc1Cl ZINC000003276979 194260433 /nfs/dbraw/zinc/26/04/33/194260433.db2.gz ACJGQGVVDLOEGD-UHFFFAOYSA-N 0 2 486.358 4.046 50 0 JIAALN CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3C(=O)c3ccccc3)cc2)s1 ZINC000003991783 194368112 /nfs/dbraw/zinc/36/81/12/194368112.db2.gz UHYGUVMPDRQUBG-UHFFFAOYSA-N 0 2 492.582 4.385 50 0 JIAALN COc1ccccc1NS(=O)(=O)c1cc(C(=O)N[C@H]2CCCc3ccccc32)ccc1F ZINC000004647463 194393199 /nfs/dbraw/zinc/39/31/99/194393199.db2.gz KAGXQNXQMUBMEY-FQEVSTJZSA-N 0 2 454.523 4.443 50 0 JIAALN COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NS(=O)(=O)c1ccccc1C(F)(F)F ZINC000012604673 195049735 /nfs/dbraw/zinc/04/97/35/195049735.db2.gz FNNNEUPEGWFRCB-UHFFFAOYSA-N 0 2 492.541 4.080 50 0 JIAALN CCCCOc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3nnc(CC)s3)cc2)cc1 ZINC000002898282 520871603 /nfs/dbraw/zinc/87/16/03/520871603.db2.gz ADUNPMUQVFUEGX-UHFFFAOYSA-N 0 2 460.581 4.333 50 0 JIAALN C[C@@H]1Cc2cc(-c3cc(C(=O)Nc4ccc(S(=O)(=O)Nc5nccs5)cc4)no3)ccc2O1 ZINC000021786099 525515081 /nfs/dbraw/zinc/51/50/81/525515081.db2.gz SYOJHKZMSMFLLC-CYBMUJFWSA-N 0 2 482.543 4.175 50 0 JIAALN C[C@H](OC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1)C(=O)N[C@H]1CCCc2ccccc21 ZINC000004529166 525891886 /nfs/dbraw/zinc/89/18/86/525891886.db2.gz XGPMUSXENIJCHG-KKSFZXQISA-N 0 2 484.599 4.288 50 0 JIAALN O=C(NCCCc1ccccc1)C1(c2ccc(NS(=O)(=O)c3ccccc3F)cc2)CC1 ZINC000033274807 526276423 /nfs/dbraw/zinc/27/64/23/526276423.db2.gz VZHACMMXRFCHGH-UHFFFAOYSA-N 0 2 452.551 4.407 50 0 JIAALN Cc1nc2n(n1)C(=O)C([C@@H](c1ccc(F)c(F)c1)N1CCN(c3ccccc3F)CC1)S2 ZINC000022627206 527205478 /nfs/dbraw/zinc/20/54/78/527205478.db2.gz REQDKKTWBSLSHO-LJQANCHMSA-N 0 2 459.497 4.134 50 0 JIAALN O=c1cc(CSc2ccccc2NS(=O)(=O)c2cc(F)ccc2F)nc2ccccn12 ZINC000033026327 527480885 /nfs/dbraw/zinc/48/08/85/527480885.db2.gz FFIPBFSAWYQYBK-UHFFFAOYSA-N 0 2 459.499 4.066 50 0 JIAALN COc1ccc(CCNc2nc3ccccc3nc2NS(=O)(=O)c2ccc(OC)cc2)cc1 ZINC000002400326 554185302 /nfs/dbraw/zinc/18/53/02/554185302.db2.gz BGWIDBFMIFAPOK-UHFFFAOYSA-N 0 2 464.547 4.102 50 0 JIAALN O=C(CSc1nc2ccccc2s1)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC000002474549 554224812 /nfs/dbraw/zinc/22/48/12/554224812.db2.gz IWLVCOHVUZYLFB-UHFFFAOYSA-N 0 2 462.603 4.284 50 0 JIAALN CCCC[C@@H](CC)CNC(=O)c1ccc2c(c1)[nH]c(=S)n(Cc1ccc3c(c1)OCO3)c2=O ZINC000002973588 554414484 /nfs/dbraw/zinc/41/44/84/554414484.db2.gz CXFVISQYVJAQRM-MRXNPFEDSA-N 0 2 467.591 4.408 50 0 JIAALN Cc1nc(NS(=O)(=O)c2ccc(C)cc2)sc1NC(=O)NCCOc1ccc(C)cc1 ZINC000006269645 554523602 /nfs/dbraw/zinc/52/36/02/554523602.db2.gz PSGOKMGNNNFJSY-UHFFFAOYSA-N 0 2 460.581 4.070 50 0 JIAALN Cc1[nH]c2ccccc2c1C(=O)COC(=O)c1ccccc1NS(=O)(=O)c1cccs1 ZINC000008826184 554715375 /nfs/dbraw/zinc/71/53/75/554715375.db2.gz HGLYCZKDKIFITK-UHFFFAOYSA-N 0 2 454.529 4.378 50 0 JIAALN COc1ccc(CNc2nc3ccccc3nc2NS(=O)(=O)c2ccc(OC)cc2)cc1 ZINC000008836392 554736330 /nfs/dbraw/zinc/73/63/30/554736330.db2.gz GQLOUXZUHCVWMC-UHFFFAOYSA-N 0 2 450.520 4.060 50 0 JIAALN Cc1noc(C)c1COc1ccc(CC(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)cc1 ZINC000009367431 555129413 /nfs/dbraw/zinc/12/94/13/555129413.db2.gz CKMBHNYELGMNMX-UHFFFAOYSA-N 0 2 498.586 4.309 50 0 JIAALN COc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccccc4)S3)[C@@H](c3ccco3)C2)cc1 ZINC000009386457 555149176 /nfs/dbraw/zinc/14/91/76/555149176.db2.gz PXPDPTHFCFGIDL-IFMALSPDSA-N 0 2 474.542 4.466 50 0 JIAALN Cc1cccc(C)c1NC(=O)CNc1nc2ccccc2nc1NS(=O)(=O)c1ccccc1 ZINC000009441498 555212357 /nfs/dbraw/zinc/21/23/57/555212357.db2.gz JDHCGYOIXAEYRK-UHFFFAOYSA-N 0 2 461.547 4.098 50 0 JIAALN O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1ccc(COc2ccccc2)o1 ZINC000009468255 555247473 /nfs/dbraw/zinc/24/74/73/555247473.db2.gz ZUNYPEYLWCVBIM-UHFFFAOYSA-N 0 2 455.517 4.368 50 0 JIAALN CCc1ccc(S(=O)(=O)Nc2ccc3c(c2)N(S(=O)(=O)c2ccc(F)cc2)CCC3)s1 ZINC000009569510 555368008 /nfs/dbraw/zinc/36/80/08/555368008.db2.gz KUOLHJGNQCCPKW-UHFFFAOYSA-N 0 2 480.608 4.392 50 0 JIAALN Cc1nn(-c2ccccc2)c(C)c1CCC(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC000009671869 555392634 /nfs/dbraw/zinc/39/26/34/555392634.db2.gz AIQSBOGKTZWROW-UHFFFAOYSA-N 0 2 481.603 4.318 50 0 JIAALN COc1ccc(F)cc1S(=O)(=O)Nc1ccc2c(c1)N(S(=O)(=O)c1ccc(C)cc1)CCC2 ZINC000009708666 555433557 /nfs/dbraw/zinc/43/35/57/555433557.db2.gz ZGQWBLVVADDYPC-UHFFFAOYSA-N 0 2 490.578 4.085 50 0 JIAALN CC(=O)Nc1cccc(NC(=O)c2ccc3nc(NS(=O)(=O)c4ccccc4)sc3c2)c1 ZINC000013570385 555508451 /nfs/dbraw/zinc/50/84/51/555508451.db2.gz DTKJTQNWHDWEMN-UHFFFAOYSA-N 0 2 466.544 4.308 50 0 JIAALN O=C(c1ccc2nc(NS(=O)(=O)c3ccc(F)cc3)sc2c1)N1CCc2ccccc2C1 ZINC000013687733 555580841 /nfs/dbraw/zinc/58/08/41/555580841.db2.gz NUTBKUDHANCALK-UHFFFAOYSA-N 0 2 467.547 4.435 50 0 JIAALN CCc1ccc(S(=O)(=O)Nc2cccc(-c3ccc4nnc(-c5cccnc5)n4n3)c2)s1 ZINC000014058046 555675055 /nfs/dbraw/zinc/67/50/55/555675055.db2.gz PKCZHAJKSCILFC-UHFFFAOYSA-N 0 2 462.560 4.278 50 0 JIAALN CCN(CC)C1=NC(=O)[C@@H](CC(=O)Nc2cccc(C(=O)NCC3(c4ccccc4)CCC3)c2)S1 ZINC000011177190 555765197 /nfs/dbraw/zinc/76/51/97/555765197.db2.gz GFAHSHQKNAWIRG-JOCHJYFZSA-N 0 2 492.645 4.207 50 0 JIAALN CCN(CC)C1=NC(=O)C(CC(=O)Nc2cccc(C(=O)NCC3(c4ccccc4)CCC3)c2)S1 ZINC000011177190 555765201 /nfs/dbraw/zinc/76/52/01/555765201.db2.gz GFAHSHQKNAWIRG-JOCHJYFZSA-N 0 2 492.645 4.207 50 0 JIAALN O=C(C[C@@H]1SC(N2CCCCC2)=NC1=O)Nc1cccc(C(=O)N(Cc2cccs2)C2CC2)c1 ZINC000023112063 556010933 /nfs/dbraw/zinc/01/09/33/556010933.db2.gz UVXNCLAIOUMIQQ-NRFANRHFSA-N 0 2 496.658 4.365 50 0 JIAALN O=C(CC1SC(N2CCCCC2)=NC1=O)Nc1cccc(C(=O)N(Cc2cccs2)C2CC2)c1 ZINC000023112063 556010937 /nfs/dbraw/zinc/01/09/37/556010937.db2.gz UVXNCLAIOUMIQQ-NRFANRHFSA-N 0 2 496.658 4.365 50 0 JIAALN CCc1ccc(S(=O)(=O)Nc2ccc3nc(C)n(-c4ccc(OC)cc4)c(=O)c3c2)s1 ZINC000023143970 556022600 /nfs/dbraw/zinc/02/26/00/556022600.db2.gz QNSRDJZGIHNJTL-UHFFFAOYSA-N 0 2 455.561 4.127 50 0 JIAALN O=C(NCCc1ccccc1)c1ccc(NS(=O)(=O)c2ccc(Br)s2)cc1 ZINC000012557177 556044648 /nfs/dbraw/zinc/04/46/48/556044648.db2.gz RPAXFRSLJLVKND-UHFFFAOYSA-N 0 2 465.394 4.284 50 0 JIAALN COCCCn1c(=O)c2ccc(C(=O)Nc3ccc(OC(F)(F)F)cc3)cc2[nH]c1=S ZINC000012592212 556087888 /nfs/dbraw/zinc/08/78/88/556087888.db2.gz BQFJYAOWYSMNOF-UHFFFAOYSA-N 0 2 453.442 4.246 50 0 JIAALN Cc1ccc(Br)cc1S(=O)(=O)Nc1ccccc1S(=O)(=O)Nc1ccccc1 ZINC000024032650 556117697 /nfs/dbraw/zinc/11/76/97/556117697.db2.gz LWFIMWWKROSFPE-UHFFFAOYSA-N 0 2 481.393 4.359 50 0 JIAALN O=S(=O)(Nc1nc2ccccc2nc1NCc1ccc2c(c1)OCO2)c1cccc(Cl)c1 ZINC000017250084 556247830 /nfs/dbraw/zinc/24/78/30/556247830.db2.gz UNJCQSQNVQZIIG-UHFFFAOYSA-N 0 2 468.922 4.425 50 0 JIAALN Cc1cccc(NC(=O)C[NH+]2CCN(c3ccc(C(=O)[O-])cc3NC(=O)c3cccc(C)c3)CC2)c1 ZINC000032946931 556562253 /nfs/dbraw/zinc/56/22/53/556562253.db2.gz UDSDHOJXAKIZNB-UHFFFAOYSA-N 0 2 486.572 4.015 50 0 JIAALN CCC(=O)Nc1nc2c(cc(NS(=O)(=O)c3cc(Cl)ccc3OC)cc2OC)s1 ZINC000033007889 569615803 /nfs/dbraw/zinc/61/58/03/569615803.db2.gz DBWHHVIDEHIVFW-UHFFFAOYSA-N 0 2 455.945 4.116 50 0 JIAALN COc1ccc(Sc2cc3c(cc2NS(=O)(=O)c2cc(F)ccc2F)n(C)c(=O)n3C)cc1 ZINC000064580888 569620766 /nfs/dbraw/zinc/62/07/66/569620766.db2.gz ODQSDEXTPOXWBH-UHFFFAOYSA-N 0 2 491.541 4.116 50 0 JIAALN Cc1ccc(NC(=O)C[NH+]2CCN(c3ccc(NC(=O)c4cccc(C)c4)c(C(=O)[O-])c3)CC2)cc1 ZINC000064589643 569621143 /nfs/dbraw/zinc/62/11/43/569621143.db2.gz YATRRGZXQUSWOH-UHFFFAOYSA-N 0 2 486.572 4.015 50 0 JIAALN CCC(=O)Nc1ccccc1-c1nnc(S[C@@H](C)C(=O)Nc2cc(C)ccc2C)[nH]c1=O ZINC000064774899 569627209 /nfs/dbraw/zinc/62/72/09/569627209.db2.gz IYKDQLPQVIEEKM-HNNXBMFYSA-N 0 2 451.552 4.329 50 0 JIAALN Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(C(=O)c4ccccc4)cc3)cc2)no1 ZINC000034702185 569649150 /nfs/dbraw/zinc/64/91/50/569649150.db2.gz HZRNSOVUNBRBGK-UHFFFAOYSA-N 0 2 461.499 4.267 50 0 JIAALN COc1cccc(COc2ccc(-c3nnc(CCC(=O)NCc4ccc(F)cc4)c(=O)[nH]3)cc2)c1 ZINC000034763211 569658099 /nfs/dbraw/zinc/65/80/99/569658099.db2.gz QXWRNPQQNUALMJ-UHFFFAOYSA-N 0 2 488.519 4.220 50 0 JIAALN Cc1nc(-c2csc(S(=O)(=O)Nc3ccc(F)c(F)c3)c2)sc1C(=O)N1CCCC1 ZINC000065117004 569666905 /nfs/dbraw/zinc/66/69/05/569666905.db2.gz KAPNSWXBMKQQFG-UHFFFAOYSA-N 0 2 469.560 4.495 50 0 JIAALN O=S(=O)(Nc1nccs1)c1ccc(NS(=O)(=O)c2ccc3c(c2)Cc2ccccc2-3)cc1 ZINC000096594156 569742381 /nfs/dbraw/zinc/74/23/81/569742381.db2.gz KWWUVWGCGCXBOD-UHFFFAOYSA-N 0 2 483.596 4.316 50 0 JIAALN COc1ccc(NC(=O)Cc2c(C)[nH]n(-c3nc(-c4ccccc4)cs3)c2=O)c(OC)c1 ZINC000101505392 569801191 /nfs/dbraw/zinc/80/11/91/569801191.db2.gz JJOAUJREYDBKCP-UHFFFAOYSA-N 0 2 450.520 4.208 50 0 JIAALN CCCCn1c(=O)[nH]c(O)c(C2=Nc3ccccc3S[C@@H](c3ccc(O)c(OC)c3)C2)c1=O ZINC000101766510 569804785 /nfs/dbraw/zinc/80/47/85/569804785.db2.gz RMPNXHIURZKBKO-HXUWFJFHSA-N 0 2 467.547 4.114 50 0 JIAALN CCCCn1c(O)c(C2=Nc3ccccc3S[C@@H](c3ccc(O)c(OC)c3)C2)c(=O)[nH]c1=O ZINC000101766510 569804786 /nfs/dbraw/zinc/80/47/86/569804786.db2.gz RMPNXHIURZKBKO-HXUWFJFHSA-N 0 2 467.547 4.114 50 0 JIAALN Cc1[nH]n(-c2nc(-c3ccccc3)cs2)c(=O)c1CCC(=O)N1CCN(c2ccc(F)cc2)CC1 ZINC000101832810 569805667 /nfs/dbraw/zinc/80/56/67/569805667.db2.gz QYYIYNVQJJXZMN-UHFFFAOYSA-N 0 2 491.592 4.430 50 0 JIAALN COC(=O)c1ccc(C(=O)OC)c(S(=O)(=O)Nc2ccc3[nH]c(-c4ccccc4Cl)nc3c2)c1 ZINC000040156328 569821163 /nfs/dbraw/zinc/82/11/63/569821163.db2.gz HLSBXZZGDIQSOR-UHFFFAOYSA-N 0 2 499.932 4.257 50 0 JIAALN COC(=O)c1ccc(C(=O)OC)c(S(=O)(=O)Nc2ccc3nc(-c4ccccc4Cl)[nH]c3c2)c1 ZINC000040156328 569821164 /nfs/dbraw/zinc/82/11/64/569821164.db2.gz HLSBXZZGDIQSOR-UHFFFAOYSA-N 0 2 499.932 4.257 50 0 JIAALN CCCOc1ccc(/C=C/C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)cc1OC ZINC000001744729 194133320 /nfs/dbraw/zinc/13/33/20/194133320.db2.gz DMTUDZDMRCWAPE-VZUCSPMQSA-N 0 2 473.576 4.393 50 0 JIAALN CC(=O)Nc1ccc(S(=O)(=O)Nc2nc3nc(-c4ccccc4)cc(-c4ccccc4)n3n2)cc1 ZINC000002246519 194158599 /nfs/dbraw/zinc/15/85/99/194158599.db2.gz WULZIXJHYKFDAG-UHFFFAOYSA-N 0 2 484.541 4.218 50 0 JIAALN CCOc1cc2[nH]c(=S)n(CCCC(=O)N(C)Cc3ccccc3)c(=O)c2cc1OCC ZINC000003010274 194203926 /nfs/dbraw/zinc/20/39/26/194203926.db2.gz RZFHVGWBUCHANO-UHFFFAOYSA-N 0 2 455.580 4.295 50 0 JIAALN CN(Cc1ccc(Cl)cc1)c1nc2ccccc2nc1NS(=O)(=O)c1ccc2c(c1)OCCO2 ZINC000003330163 194285034 /nfs/dbraw/zinc/28/50/34/194285034.db2.gz WJHLEAKWHZSRIF-UHFFFAOYSA-N 0 2 496.976 4.492 50 0 JIAALN COc1ccccc1NS(=O)(=O)c1cc(C(=O)N2CCc3sccc3[C@H]2C)ccc1F ZINC000012631153 195063525 /nfs/dbraw/zinc/06/35/25/195063525.db2.gz QJDNBHNWUBPOGZ-CQSZACIVSA-N 0 2 460.552 4.456 50 0 JIAALN CC(=O)Nc1c(C)cc(C)cc1-c1nnc(SCC(=O)Nc2ccc(Cl)cc2)[nH]c1=O ZINC000035477217 519701755 /nfs/dbraw/zinc/70/17/55/519701755.db2.gz VZBJQRGNUDNYNS-UHFFFAOYSA-N 0 2 457.943 4.204 50 0 JIAALN CC(C)NC(=O)c1ccc(-c2nc3cc(NS(=O)(=O)c4cccs4)ccc3n2C)cc1 ZINC000033277056 519716664 /nfs/dbraw/zinc/71/66/64/519716664.db2.gz RIQWVZFAZLMUFF-UHFFFAOYSA-N 0 2 454.577 4.241 50 0 JIAALN CCCn1c(CCc2ccccc2NS(=O)(=O)c2c(C)nn(C)c2C)nc2ccccc21 ZINC000033116534 521627816 /nfs/dbraw/zinc/62/78/16/521627816.db2.gz GVXNJMXRJUUBJN-UHFFFAOYSA-N 0 2 451.596 4.383 50 0 JIAALN COC(=O)c1c2c(sc1NS(=O)(=O)c1ccc(NC(C)=O)cc1)C[C@@H](C(C)(C)C)CC2 ZINC000022574474 521786385 /nfs/dbraw/zinc/78/63/85/521786385.db2.gz FDBUJJBWBNBCTB-AWEZNQCLSA-N 0 2 464.609 4.445 50 0 JIAALN COc1ccc(F)cc1S(=O)(=O)Nc1ccc(-c2ccc(N3CCCCCC3)nn2)cc1 ZINC000016838832 524325950 /nfs/dbraw/zinc/32/59/50/524325950.db2.gz BHSFHHUPPODOAN-UHFFFAOYSA-N 0 2 456.543 4.473 50 0 JIAALN COc1ccc(OC)c(NS(=O)(=O)c2c(C)nn(-c3ccc(-c4ccc(C)cc4)nn3)c2C)c1 ZINC000033308126 524870757 /nfs/dbraw/zinc/87/07/57/524870757.db2.gz DNMZUIJEZKOAIM-UHFFFAOYSA-N 0 2 479.562 4.073 50 0 JIAALN Cc1ccccc1N1C(=O)NC(=O)C(=C(NCCc2c[nH]c3ccccc23)c2ccccc2)C1=O ZINC000025180702 525221536 /nfs/dbraw/zinc/22/15/36/525221536.db2.gz QXIMUIPQSPIFJV-OCOZRVBESA-N 0 2 464.525 4.303 50 0 JIAALN Cc1cc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3cc(C)c(Cl)cc3Cl)cc2)no1 ZINC000008618138 525288143 /nfs/dbraw/zinc/28/81/43/525288143.db2.gz UDQUKUSISGZDKZ-UHFFFAOYSA-N 0 2 476.363 4.200 50 0 JIAALN C[C@@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(NS(=O)(=O)c3cccc(Cl)c3Cl)cc2)C1 ZINC000006088403 525388083 /nfs/dbraw/zinc/38/80/83/525388083.db2.gz WFPOYLXDQPKBTI-OKILXGFUSA-N 0 2 477.435 4.461 50 0 JIAALN 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/nfs/dbraw/zinc/18/38/83/555183883.db2.gz KHTRRLHWLUWLBZ-XZOQPEGZSA-N 0 2 490.629 4.307 50 0 JIAALN COC(=O)c1sc2cccc(F)c2c1S(=O)(=O)Nc1cc(Cl)c(OC)cc1OC ZINC000009646449 555359670 /nfs/dbraw/zinc/35/96/70/555359670.db2.gz DHTIGEAOACUYFB-UHFFFAOYSA-N 0 2 459.904 4.298 50 0 JIAALN CCc1ccc(NS(=O)(=O)c2ccc3ncc(C(=O)N4CCc5ccccc54)c(O)c3c2)cc1 ZINC000009680097 555407194 /nfs/dbraw/zinc/40/71/94/555407194.db2.gz LZYCOUCMJRTDAJ-UHFFFAOYSA-N 0 2 473.554 4.094 50 0 JIAALN CCc1ccc(NS(=O)(=O)c2ccc3ncc(C(=O)N(C)Cc4ccccc4)c(O)c3c2)cc1 ZINC000009680093 555407301 /nfs/dbraw/zinc/40/73/01/555407301.db2.gz AGYCHEGOOAFARN-UHFFFAOYSA-N 0 2 475.570 4.164 50 0 JIAALN CCc1ccc(NS(=O)(=O)c2ccc3[nH]cc(C(=O)N(C)Cc4ccccc4)c(=O)c3c2)cc1 ZINC000009680093 555407304 /nfs/dbraw/zinc/40/73/04/555407304.db2.gz AGYCHEGOOAFARN-UHFFFAOYSA-N 0 2 475.570 4.164 50 0 JIAALN CCN(C(=O)[C@H](C)OC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1)c1ccccc1 ZINC000009716586 555449964 /nfs/dbraw/zinc/44/99/64/555449964.db2.gz GXBQPOXRRLSXSP-INIZCTEOSA-N 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CCc1c(C)sc(NC(=S)Nc2ccc(S(=O)(=O)Nc3cc(C)on3)cc2)c1C(=O)OC ZINC000020191529 555692688 /nfs/dbraw/zinc/69/26/88/555692688.db2.gz ZETXJUGYSRAHGZ-UHFFFAOYSA-N 0 2 494.620 4.312 50 0 JIAALN Cc1nc2ccc(NC(=O)c3ccc(NC(=O)C[C@@H]4SC(N5CCCC5)=NC4=O)cc3)cc2s1 ZINC000014228855 555736337 /nfs/dbraw/zinc/73/63/37/555736337.db2.gz WOLZJLJCAWQBHI-FQEVSTJZSA-N 0 2 493.614 4.279 50 0 JIAALN Cc1nc2ccc(NC(=O)c3ccc(NC(=O)CC4SC(N5CCCC5)=NC4=O)cc3)cc2s1 ZINC000014228855 555736341 /nfs/dbraw/zinc/73/63/41/555736341.db2.gz WOLZJLJCAWQBHI-FQEVSTJZSA-N 0 2 493.614 4.279 50 0 JIAALN Cc1ccc(-c2nc(S(=O)(=O)c3ccccc3)c(SCC(=O)Nc3nccs3)[nH]2)cc1 ZINC000011695913 555803057 /nfs/dbraw/zinc/80/30/57/555803057.db2.gz BTOOATZXYJZSPW-UHFFFAOYSA-N 0 2 470.601 4.405 50 0 JIAALN Cc1ccc(-c2nc(SCC(=O)Nc3nccs3)c(S(=O)(=O)c3ccccc3)[nH]2)cc1 ZINC000011695913 555803059 /nfs/dbraw/zinc/80/30/59/555803059.db2.gz BTOOATZXYJZSPW-UHFFFAOYSA-N 0 2 470.601 4.405 50 0 JIAALN CCOC(=O)N1CCN([C@@H](c2ccc(Cl)cc2)C2Sc3nc(-c4ccco4)nn3C2=O)CC1 ZINC000022851975 555958895 /nfs/dbraw/zinc/95/88/95/555958895.db2.gz NOYTXWWGMLRNQD-KRWDZBQOSA-N 0 2 487.969 4.273 50 0 JIAALN O=C1C([C@@H](c2ccc(Cl)cc2Cl)N2CCOCC2)Sc2nc(-c3ccco3)nn21 ZINC000022852538 555959872 /nfs/dbraw/zinc/95/98/72/555959872.db2.gz FOWPXOUYSSWLAG-OAHLLOKOSA-N 0 2 451.335 4.485 50 0 JIAALN CC(C)n1ncc2c1nc(C1CC1)cc2C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC000012552520 556035615 /nfs/dbraw/zinc/03/56/15/556035615.db2.gz TUBVHHVKDNOSMP-UHFFFAOYSA-N 0 2 482.591 4.399 50 0 JIAALN O=C(Nc1ccc(N2CCOCC2)cn1)c1cc2ccccc2cc1NS(=O)(=O)c1cccs1 ZINC000012552632 556036047 /nfs/dbraw/zinc/03/60/47/556036047.db2.gz GFZWUSAZLRFRIL-UHFFFAOYSA-N 0 2 494.598 4.186 50 0 JIAALN Cn1c(=O)c(C(c2ccc(F)cc2)c2c(O)c3ccccc3n(C)c2=O)c(O)c2ccccc21 ZINC000018199520 556307004 /nfs/dbraw/zinc/30/70/04/556307004.db2.gz CNOJFDYDHZOMHX-UHFFFAOYSA-N 0 2 456.473 4.121 50 0 JIAALN CCOc1ccc(Br)cc1S(=O)(=O)Nc1cc(Cl)c(OC)cc1OC ZINC000013129491 556352725 /nfs/dbraw/zinc/35/27/25/556352725.db2.gz 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JIAALN COc1cc(-c2nnc(CCC(=O)NCc3ccccc3)c(=O)[nH]2)ccc1OCc1cccc(F)c1 ZINC000034766575 569658601 /nfs/dbraw/zinc/65/86/01/569658601.db2.gz BENGKNVOJGHYJV-UHFFFAOYSA-N 0 2 488.519 4.220 50 0 JIAALN COc1cc(OC)c(NS(=O)(=O)c2cc(-c3c(C)noc3NC(C)=O)ccc2OC)cc1Cl ZINC000065115924 569666176 /nfs/dbraw/zinc/66/61/76/569666176.db2.gz FPWAMFAFHQHXFP-UHFFFAOYSA-N 0 2 495.941 4.088 50 0 JIAALN Cc1nc(-c2csc(S(=O)(=O)Nc3ccc(F)cc3)c2)sc1C(=O)N1CCCC1 ZINC000065116897 569666932 /nfs/dbraw/zinc/66/69/32/569666932.db2.gz FPJXPIVYALRVIF-UHFFFAOYSA-N 0 2 451.570 4.356 50 0 JIAALN CCCN1C(=O)C(c2[nH]c3ccccc3c2C)=C(c2c(CC)[nH]n(-c3ccccc3)c2=O)C1=O ZINC000034919193 569671978 /nfs/dbraw/zinc/67/19/78/569671978.db2.gz APDKLPXWALWUAV-OAQYLSRUSA-N 0 2 454.530 4.438 50 0 JIAALN COc1cc([C@H]2CC(=O)Oc3cc(O)c4c(=O)c(-c5ccc(O)cc5)coc4c32)cc2c1OCCO2 ZINC000096115212 569734173 /nfs/dbraw/zinc/73/41/73/569734173.db2.gz ZWLYUWAOARFJCE-MRXNPFEDSA-N 0 2 488.448 4.092 50 0 biogenic JIAALN 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569661942 /nfs/dbraw/zinc/66/19/42/569661942.db2.gz BXYRJNWNYBPQED-UHFFFAOYSA-N 0 2 466.972 4.187 50 0 JIAALN Cc1cc(C)c(NS(=O)(=O)c2cc(-c3nnc(C(=O)N4CCCCC4)o3)cs2)c(C)c1 ZINC000065098966 569662000 /nfs/dbraw/zinc/66/20/00/569662000.db2.gz FMVAWEMWBCQEAK-UHFFFAOYSA-N 0 2 460.581 4.150 50 0 JIAALN O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1ccc2c(c1)C(=O)c1ccccc1-2 ZINC000065591698 569676307 /nfs/dbraw/zinc/67/63/07/569676307.db2.gz DFRMRARZBKVJNT-UHFFFAOYSA-N 0 2 461.524 4.408 50 0 JIAALN CCc1ccc(NC(=O)[C@H](CC)Sc2nnc(-c3ccccc3NC(C)=O)c(=O)[nH]2)cc1 ZINC000035377875 569685394 /nfs/dbraw/zinc/68/53/94/569685394.db2.gz YMKMKGBUCANROE-IBGZPJMESA-N 0 2 451.552 4.274 50 0 JIAALN CCCCn1c(O)c(C2=NN(C(=O)CC)[C@H](c3ccc(Br)cc3)C2)c(=O)[nH]c1=S ZINC000101495579 569800732 /nfs/dbraw/zinc/80/07/32/569800732.db2.gz ALUQWPCYKJMEKW-HNNXBMFYSA-N 0 2 479.400 4.262 50 0 JIAALN CCCCn1c(=O)c(C2=NN(C(=O)CC)[C@H](c3ccc(Br)cc3)C2)c(O)[nH]c1=S ZINC000101495579 569800731 /nfs/dbraw/zinc/80/07/31/569800731.db2.gz ALUQWPCYKJMEKW-HNNXBMFYSA-N 0 2 479.400 4.262 50 0 JIAALN CCCCn1c(=O)[nH]c(O)c(C2=Nc3ccccc3S[C@H](c3ccc4c(c3)OCO4)C2)c1=O ZINC000101766530 569804772 /nfs/dbraw/zinc/80/47/72/569804772.db2.gz DYVFLFOCFSYXGM-FQEVSTJZSA-N 0 2 465.531 4.129 50 0 JIAALN CCCCn1c(O)c(C2=Nc3ccccc3S[C@H](c3ccc4c(c3)OCO4)C2)c(=O)[nH]c1=O ZINC000101766530 569804774 /nfs/dbraw/zinc/80/47/74/569804774.db2.gz DYVFLFOCFSYXGM-FQEVSTJZSA-N 0 2 465.531 4.129 50 0 JIAALN Cc1[nH]n(-c2nc(-c3ccc(C)cc3)cs2)c(=O)c1CC(=O)N1CCN(c2ccc(F)cc2)CC1 ZINC000101831216 569805564 /nfs/dbraw/zinc/80/55/64/569805564.db2.gz TVKIUGYQEQHTAV-UHFFFAOYSA-N 0 2 491.592 4.349 50 0 JIAALN Cc1c(Cl)cccc1S(=O)(=O)Nc1nc(Cl)nc2c1CN(Cc1ccccc1)CC2 ZINC000170626178 569873438 /nfs/dbraw/zinc/87/34/38/569873438.db2.gz OKYGQLHPBZLKDF-UHFFFAOYSA-N 0 2 463.390 4.451 50 0 JIAALN COc1ccc(-c2cc(=O)c3c(O)cc4c(c3o2)[C@@H](c2ccc3c(c2)OCO3)CC(=O)O4)cc1O ZINC000217780849 569881498 /nfs/dbraw/zinc/88/14/98/569881498.db2.gz ZFNCQRPYJQKJEY-CQSZACIVSA-N 0 2 474.421 4.050 50 0 biogenic JIAALN COc1ccc(-c2cc(=O)c3c(O)cc4c(c3o2)[C@H](c2ccc3c(c2)OCO3)CC(=O)O4)cc1O ZINC000217780938 569881525 /nfs/dbraw/zinc/88/15/25/569881525.db2.gz ZFNCQRPYJQKJEY-AWEZNQCLSA-N 0 2 474.421 4.050 50 0 biogenic JIAALN Cc1cc(NS(=O)(=O)c2ccc(NC(=O)COc3ccc(C(C)C)cc3)cc2)nc(C)n1 ZINC000000710184 193902204 /nfs/dbraw/zinc/90/22/04/193902204.db2.gz SSYIBRFRMNJBRT-UHFFFAOYSA-N 0 2 454.552 4.035 50 0 JIAALN CC(NCc1ccccc1C(F)(F)F)=C1C(=O)NC(=O)N(c2ccc(C(F)(F)F)cc2)C1=O ZINC000001407369 194116099 /nfs/dbraw/zinc/11/60/99/194116099.db2.gz AXDZNECRCXNPHU-LFIBNONCSA-N 0 2 471.357 4.371 50 0 JIAALN O=C(CCCOc1ccc(Cl)cc1)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC000001773676 194137566 /nfs/dbraw/zinc/13/75/66/194137566.db2.gz QRXZXPMUZGPOOL-UHFFFAOYSA-N 0 2 451.957 4.395 50 0 JIAALN O=C([O-])[C@@H]1Cc2c3ccccc3[nH]c2[C@@H](c2cc(Br)c(O)c(Br)c2)[NH2+]1 ZINC000001814605 194145460 /nfs/dbraw/zinc/14/54/60/194145460.db2.gz BQZNNKBCIMLNHM-LSDHHAIUSA-N 0 2 466.129 4.087 50 0 biogenic JIAALN CCOc1cc2[nH]c(=S)n(Cc3ccc(C(=O)NCc4ccco4)cc3)c(=O)c2cc1OCC ZINC000003010210 194203615 /nfs/dbraw/zinc/20/36/15/194203615.db2.gz NGJQJTBYEDOGAJ-UHFFFAOYSA-N 0 2 479.558 4.428 50 0 JIAALN Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(C(=O)c4ccccc4)cc3)cc2)nc(C)n1 ZINC000003189107 194236651 /nfs/dbraw/zinc/23/66/51/194236651.db2.gz ACOQYZSBSVEJMU-UHFFFAOYSA-N 0 2 486.553 4.378 50 0 JIAALN CC(=O)Nc1c(C)cccc1-c1nnc(S[C@@H](C)C(=O)Nc2ccc(Cl)cc2)[nH]c1=O ZINC000044803202 519702027 /nfs/dbraw/zinc/70/20/27/519702027.db2.gz XPKNXRNPRMTHRS-LBPRGKRZSA-N 0 2 457.943 4.284 50 0 JIAALN CC(=O)Nc1ccc(C)cc1-c1nnc(S[C@H](C)C(=O)Nc2ccccc2Cl)[nH]c1=O ZINC000021882656 519713670 /nfs/dbraw/zinc/71/36/70/519713670.db2.gz BUCHLQJANSHMKS-GFCCVEGCSA-N 0 2 457.943 4.284 50 0 JIAALN CCC(=O)Nc1ccc(C)cc1-c1nnc(S[C@@H](CC)C(=O)Nc2cccc(OC)c2)[nH]c1=O ZINC000021882703 521204800 /nfs/dbraw/zinc/20/48/00/521204800.db2.gz KFXSAOLNNKPMEF-IBGZPJMESA-N 0 2 481.578 4.419 50 0 JIAALN COc1ccc(Cl)cc1NS(=O)(=O)c1cc(-c2nc(C)cs2)n(CC(=O)N2CCCC2)c1 ZINC000033307567 524246422 /nfs/dbraw/zinc/24/64/22/524246422.db2.gz KTGWMNFIPFYCPE-UHFFFAOYSA-N 0 2 495.026 4.005 50 0 JIAALN COc1ccc(F)cc1S(=O)(=O)Nc1cccc(-c2ccc(N3CCC(C)CC3)nn2)c1 ZINC000008609883 524326927 /nfs/dbraw/zinc/32/69/27/524326927.db2.gz PWMNHSSVAAGYDZ-UHFFFAOYSA-N 0 2 456.543 4.328 50 0 JIAALN COc1ccccc1NS(=O)(=O)c1cc(NS(=O)(=O)c2ccc(C)cc2)ccc1Cl ZINC000016125059 524641775 /nfs/dbraw/zinc/64/17/75/524641775.db2.gz SIPOBFHBIWKYHS-UHFFFAOYSA-N 0 2 466.968 4.259 50 0 JIAALN C[C@H]1Cc2cc(-c3cc(C(=O)Nc4ccc(S(=O)(=O)Nc5nccs5)cc4)no3)ccc2O1 ZINC000021786102 524973888 /nfs/dbraw/zinc/97/38/88/524973888.db2.gz SYOJHKZMSMFLLC-ZDUSSCGKSA-N 0 2 482.543 4.175 50 0 JIAALN Cc1ccc(S(=O)(=O)N2CCCc3cc(NS(=O)(=O)c4cc(F)ccc4F)ccc32)cc1 ZINC000008608727 525537198 /nfs/dbraw/zinc/53/71/98/525537198.db2.gz QLMLVLKEMJBMFN-UHFFFAOYSA-N 0 2 478.542 4.216 50 0 JIAALN Cc1nn(Cc2nnc(Nc3ccn(Cc4ccccc4Cl)n3)s2)cc1Br ZINC000002731602 526299901 /nfs/dbraw/zinc/29/99/01/526299901.db2.gz QAUWMYJETOSIFF-UHFFFAOYSA-N 0 2 464.780 4.496 50 0 JIAALN O=C(CCc1csc(NS(=O)(=O)c2ccccc2)n1)Nc1ccc(OC(F)(F)F)cc1 ZINC000016848342 526641171 /nfs/dbraw/zinc/64/11/71/526641171.db2.gz WYQLDLYYYCJARD-UHFFFAOYSA-N 0 2 471.482 4.414 50 0 JIAALN O=C(c1ccc(NS(=O)(=O)c2cccs2)cc1)N1CCC[C@@H]1c1nc2ccccc2[nH]1 ZINC000016307112 526701801 /nfs/dbraw/zinc/70/18/01/526701801.db2.gz RHAZMCUPQMBKPI-LJQANCHMSA-N 0 2 452.561 4.403 50 0 JIAALN Cn1c2cc(NS(=O)(=O)c3ccc(F)cc3F)c(Sc3ccc(F)cc3)cc2n(C)c1=O ZINC000045941201 527097004 /nfs/dbraw/zinc/09/70/04/527097004.db2.gz FDXSBPNTADCSRM-UHFFFAOYSA-N 0 2 479.505 4.246 50 0 JIAALN Cc1nc2n(n1)C(=O)C([C@@H](c1ccc(C(C)C)cc1)N1CCN(C(=O)c3ccco3)CC1)S2 ZINC000023157236 527206111 /nfs/dbraw/zinc/20/61/11/527206111.db2.gz QPOQOBOEDPWBKK-HXUWFJFHSA-N 0 2 465.579 4.069 50 0 JIAALN O=S(=O)(Nc1nc2ccccc2nc1N1CCC[C@H](C(F)(F)F)C1)c1ccc(F)cc1 ZINC000009223523 527257695 /nfs/dbraw/zinc/25/76/95/527257695.db2.gz QAMHLMUEOQWSAH-ZDUSSCGKSA-N 0 2 454.449 4.348 50 0 JIAALN Cc1nn(-c2ccc(-c3ccc(C)c(C)c3)nn2)c(C)c1S(=O)(=O)Nc1ccc2c(c1)OCCO2 ZINC000033308194 527519283 /nfs/dbraw/zinc/51/92/83/527519283.db2.gz ZPKDXNUTGJJAIN-UHFFFAOYSA-N 0 2 491.573 4.135 50 0 JIAALN Cc1cc(NS(=O)(=O)c2ccc(NC(=O)[C@@H]3[C@H](C=C(Cl)Cl)C3(C)C)cc2)nc(C)n1 ZINC000000913098 553841858 /nfs/dbraw/zinc/84/18/58/553841858.db2.gz BJZOCAGEIWIPAJ-YJBOKZPZSA-N 0 2 469.394 4.424 50 0 JIAALN Clc1cccc(Cl)c1Cn1ccc(Nc2nnc(Cc3ccc(-n4cnnn4)cc3)s2)n1 ZINC000002731613 554315922 /nfs/dbraw/zinc/31/59/22/554315922.db2.gz LQRCWSHWVYYSPL-UHFFFAOYSA-N 0 2 484.376 4.400 50 0 JIAALN COc1c(Cl)cc(C(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)nc(C)n3)cc2)cc1Cl ZINC000002853095 554381045 /nfs/dbraw/zinc/38/10/45/554381045.db2.gz QDBOVXLEPGCIMU-UHFFFAOYSA-N 0 2 481.361 4.462 50 0 JIAALN O=C1CCCc2c1c1cc(NS(=O)(=O)c3cccs3)ccc1n2S(=O)(=O)c1cccs1 ZINC000008871868 554767865 /nfs/dbraw/zinc/76/78/65/554767865.db2.gz PBUOTZREJFFAGC-UHFFFAOYSA-N 0 2 492.625 4.321 50 0 JIAALN O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1c2c(nc3ccccc31)CCC2 ZINC000009126859 554921283 /nfs/dbraw/zinc/92/12/83/554921283.db2.gz OCOLXQKMKIOPGW-UHFFFAOYSA-N 0 2 450.545 4.233 50 0 JIAALN CCN(CC)C1=NC(=O)[C@H](CC(=O)Nc2cccc(C(=O)N(Cc3ccc(F)cc3)C3CC3)c2)S1 ZINC000009385230 555148651 /nfs/dbraw/zinc/14/86/51/555148651.db2.gz UQMIELBZLZUDEA-QFIPXVFZSA-N 0 2 496.608 4.299 50 0 JIAALN CCN(CC)C1=NC(=O)C(CC(=O)Nc2cccc(C(=O)N(Cc3ccc(F)cc3)C3CC3)c2)S1 ZINC000009385230 555148653 /nfs/dbraw/zinc/14/86/53/555148653.db2.gz UQMIELBZLZUDEA-QFIPXVFZSA-N 0 2 496.608 4.299 50 0 JIAALN CCc1ccc(NS(=O)(=O)c2ccc3[nH]cc(C(=O)N[C@@H](C)c4ccccc4)c(=O)c3c2)cc1 ZINC000009680059 555407137 /nfs/dbraw/zinc/40/71/37/555407137.db2.gz UBOVNIRIPNOHAU-KRWDZBQOSA-N 0 2 475.570 4.382 50 0 JIAALN CCc1ccc(NS(=O)(=O)c2ccc3ncc(C(=O)N[C@@H](C)c4ccccc4)c(O)c3c2)cc1 ZINC000009680059 555407139 /nfs/dbraw/zinc/40/71/39/555407139.db2.gz UBOVNIRIPNOHAU-KRWDZBQOSA-N 0 2 475.570 4.382 50 0 JIAALN O=C(C[C@@H]1SC(N2CCCC2)=NC1=O)Nc1ccc(C(=O)N[C@H]2CCSc3ccccc32)cc1 ZINC000009594716 555411038 /nfs/dbraw/zinc/41/10/38/555411038.db2.gz RXKSWFHCRCZCAC-FPOVZHCZSA-N 0 2 494.642 4.076 50 0 JIAALN O=C(CC1SC(N2CCCC2)=NC1=O)Nc1ccc(C(=O)N[C@H]2CCSc3ccccc32)cc1 ZINC000009594716 555411040 /nfs/dbraw/zinc/41/10/40/555411040.db2.gz RXKSWFHCRCZCAC-FPOVZHCZSA-N 0 2 494.642 4.076 50 0 JIAALN Cc1ccc(S(=O)(=O)Nc2nc3ccc(C)cc3nc2N2CCN(c3ccccc3)CC2)cc1 ZINC000009858098 555559714 /nfs/dbraw/zinc/55/97/14/555559714.db2.gz HWLJYPONXGLRQK-UHFFFAOYSA-N 0 2 473.602 4.374 50 0 JIAALN COc1ccc(S(=O)(=O)Nc2nc3ccc(C(=O)Nc4ncc(C)s4)cc3s2)cc1 ZINC000013691638 555586074 /nfs/dbraw/zinc/58/60/74/555586074.db2.gz LKOREUQPDZLSFX-UHFFFAOYSA-N 0 2 460.562 4.123 50 0 JIAALN COC(=O)c1ccc2c(c1)[nH]c(=S)n(Cc1ccc(C(=O)N[C@H]3CCCC[C@H]3C)cc1)c2=O ZINC000010274442 555670100 /nfs/dbraw/zinc/67/01/00/555670100.db2.gz AKSLLWBSCXWJLN-QRWLVFNGSA-N 0 2 465.575 4.202 50 0 JIAALN O=C(c1ccc2c(=O)n(Cc3ccco3)c(=S)[nH]c2c1)N1CCN(c2cccc(Cl)c2)CC1 ZINC000011409219 555778191 /nfs/dbraw/zinc/77/81/91/555778191.db2.gz TYOQSLLSTNAHMU-UHFFFAOYSA-N 0 2 480.977 4.316 50 0 JIAALN Cc1cc(C)nc(NS(=O)(=O)c2cccc3c2cccc3S(=O)(=O)Nc2cc(C)cc(C)n2)c1 ZINC000015276819 555892243 /nfs/dbraw/zinc/89/22/43/555892243.db2.gz POIXNGITVASQDG-UHFFFAOYSA-N 0 2 496.614 4.465 50 0 JIAALN CCC(=O)Nc1ccc(C)cc1-c1nnc(S[C@@H](C)C(=O)Nc2ccc(C(C)=O)cc2)[nH]c1=O ZINC000015729187 555969638 /nfs/dbraw/zinc/96/96/38/555969638.db2.gz VCJXYPJPYOJHHR-HNNXBMFYSA-N 0 2 479.562 4.223 50 0 JIAALN O=C1N[C@H](c2cc3ccccc3nc2Cl)C(=C(O)c2cccs2)[C@](O)(C(F)(F)F)N1 ZINC000024632836 556143243 /nfs/dbraw/zinc/14/32/43/556143243.db2.gz IVOOQTBOQHTKOD-LBTNJELSSA-N 0 2 455.845 4.054 50 0 JIAALN COc1ccccc1NS(=O)(=O)c1cc(NC(=O)COc2ccc(F)cc2)ccc1Cl ZINC000013097955 556295706 /nfs/dbraw/zinc/29/57/06/556295706.db2.gz KXDCNNFIMAAFRI-UHFFFAOYSA-N 0 2 464.902 4.306 50 0 JIAALN CC(=O)c1ccc(-c2ccc([C@@H]3NC(=O)N[C@](O)(C(F)(F)F)C3=C(O)c3cccs3)o2)cc1 ZINC000027664423 556303534 /nfs/dbraw/zinc/30/35/34/556303534.db2.gz KZLUMMBAIZJELT-BBTUJRGHSA-N 0 2 478.448 4.315 50 0 JIAALN O=C([O-])[C@@H](Cc1cn(Cc2ccccc2)c[nH+]1)NC(=O)OCC1c2ccccc2-c2ccccc21 ZINC000028631265 556338281 /nfs/dbraw/zinc/33/82/81/556338281.db2.gz AZBCBZPTQNYCPF-AREMUKBSSA-N 0 2 467.525 4.466 50 0 JIAALN COc1ccc(OC)c(S(=O)(=O)Nc2ccc3nc(NC(=O)c4ccccc4)sc3c2)c1 ZINC000033007643 569615640 /nfs/dbraw/zinc/61/56/40/569615640.db2.gz LOFWDUXZRZWZRL-UHFFFAOYSA-N 0 2 469.544 4.367 50 0 JIAALN Cc1cccc(C)c1NC(=O)C[NH+]1CCN(c2ccc(NC(=O)c3ccccc3)c(C(=O)[O-])c2)CC1 ZINC000064590104 569621174 /nfs/dbraw/zinc/62/11/74/569621174.db2.gz JPAJUHOJWZDYPW-UHFFFAOYSA-N 0 2 486.572 4.015 50 0 JIAALN CC(=O)Nc1c(C)cc(C)cc1-c1nnc(S[C@H](C)C(=O)Nc2ccccc2F)[nH]c1=O ZINC000064774511 569626502 /nfs/dbraw/zinc/62/65/02/569626502.db2.gz BASHAOYQGPWMCX-CYBMUJFWSA-N 0 2 455.515 4.078 50 0 JIAALN 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COc1cc([C@H]2CC(c3c(O)n(C)c(=S)n(C)c3=O)=Nc3ccccc3S2)cc(OC)c1O ZINC000015834939 556020093 /nfs/dbraw/zinc/02/00/93/556020093.db2.gz GFERHTBGWNVVOQ-GOSISDBHSA-N 0 2 485.587 4.240 50 0 JIAALN Cc1cccc(OCC(=O)Nc2ccc3nc(NS(=O)(=O)c4ccccc4)sc3c2)c1 ZINC000015862111 556035214 /nfs/dbraw/zinc/03/52/14/556035214.db2.gz NYGXRZZAMLWYGD-UHFFFAOYSA-N 0 2 453.545 4.423 50 0 JIAALN COc1ccc(OC)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccc(C)c2)c1 ZINC000017206774 556240678 /nfs/dbraw/zinc/24/06/78/556240678.db2.gz DXYRNUSWXKIBJY-UHFFFAOYSA-N 0 2 450.520 4.500 50 0 JIAALN O=C(Nc1ccc(CNc2nc3ccccc3nc2NS(=O)(=O)c2ccccc2)cc1)C1CC1 ZINC000030673410 556369928 /nfs/dbraw/zinc/36/99/28/556369928.db2.gz NPEUJWBASILRSG-UHFFFAOYSA-N 0 2 473.558 4.391 50 0 JIAALN Cc1c(Cl)ccc2c(Nc3ccc(S(=O)(=O)Nc4ncccn4)cc3)c(C(=O)[O-])c[nH+]c12 ZINC000019795553 556374010 /nfs/dbraw/zinc/37/40/10/556374010.db2.gz IDTATMKRDZPZSY-UHFFFAOYSA-N 0 2 469.910 4.229 50 0 JIAALN O=S(=O)(Nc1nc2ccccc2nc1NC[C@H](O)c1ccc(Cl)cc1)c1ccccc1 ZINC000030859865 556381299 /nfs/dbraw/zinc/38/12/99/556381299.db2.gz AJGWBLAMMSIOEA-FQEVSTJZSA-N 0 2 454.939 4.230 50 0 JIAALN COc1ccccc1NS(=O)(=O)c1cccc(NS(=O)(=O)c2cccc(Br)c2)c1 ZINC000008718363 569597056 /nfs/dbraw/zinc/59/70/56/569597056.db2.gz WZCOBSIPJDXXNZ-UHFFFAOYSA-N 0 2 497.392 4.059 50 0 JIAALN Cc1ccc(C)c(S(=O)(=O)Nc2cc(C(=O)[O-])ccc2N2CC[NH+](Cc3ccccc3F)CC2)c1 ZINC000032962011 569602655 /nfs/dbraw/zinc/60/26/55/569602655.db2.gz MKGOZUJAPOBRSJ-UHFFFAOYSA-N 0 2 497.592 4.264 50 0 JIAALN CC(=O)Nc1c(C)cc(C)cc1-c1nnc(SCC(=O)Nc2cc(C)ccc2C)[nH]c1=O ZINC000064774484 569626437 /nfs/dbraw/zinc/62/64/37/569626437.db2.gz GZKZDWODAKGLIS-UHFFFAOYSA-N 0 2 451.552 4.167 50 0 JIAALN CC(C)C(=O)Nc1ccccc1-c1nnc(S[C@H](C)C(=O)Nc2cccc(F)c2)[nH]c1=O ZINC000064774606 569626852 /nfs/dbraw/zinc/62/68/52/569626852.db2.gz ZGTCITGFZAAZDZ-CYBMUJFWSA-N 0 2 455.515 4.097 50 0 JIAALN CC(=O)Nc1c(C)cccc1-c1nnc(SCC(=O)Nc2cccc(Br)c2)[nH]c1=O ZINC000064774844 569627064 /nfs/dbraw/zinc/62/70/64/569627064.db2.gz OHCNDALFIZYIIZ-UHFFFAOYSA-N 0 2 488.367 4.004 50 0 JIAALN COc1ccc(OC)c(S(=O)(=O)Nc2cccc(Oc3ncccc3C(=O)NC3CCCC3)c2)c1 ZINC000065059761 569654925 /nfs/dbraw/zinc/65/49/25/569654925.db2.gz YSKKYUOCXNJREG-UHFFFAOYSA-N 0 2 497.573 4.364 50 0 JIAALN CC(C)Oc1cccc(-c2nnc(CCC(=O)NCc3cccc(C(F)(F)F)c3)c(=O)[nH]2)c1 ZINC000034764439 569658259 /nfs/dbraw/zinc/65/82/59/569658259.db2.gz YWZNKZZWDMGABH-UHFFFAOYSA-N 0 2 460.456 4.299 50 0 JIAALN CC(=O)Nc1ccccc1-c1nnc(S[C@@H](C)C(=O)Nc2cccc(Cl)c2C)[nH]c1=O ZINC000035377911 569685502 /nfs/dbraw/zinc/68/55/02/569685502.db2.gz WYTKFRCWJWBTCB-LBPRGKRZSA-N 0 2 457.943 4.284 50 0 JIAALN COc1ccc(NS(=O)(=O)c2c3oc(C(=O)N4CCCC4)c(C)c3cc(C)c2C)c(OC)c1 ZINC000035512835 569698576 /nfs/dbraw/zinc/69/85/76/569698576.db2.gz BRGWRKDFPYBDIS-UHFFFAOYSA-N 0 2 472.563 4.412 50 0 JIAALN COC(=O)C[C@H](c1ccc2c(c1)OCO2)c1c(O)cc(=O)c2c(O)cc(-c3ccccc3)oc1-2 ZINC000096114425 569733520 /nfs/dbraw/zinc/73/35/20/569733520.db2.gz UQYLTSRPBBJRMY-MRXNPFEDSA-N 0 2 460.438 4.295 50 0 biogenic JIAALN COC(=O)C[C@H](c1ccc2c(c1)OCO2)c1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc21 ZINC000096114425 569733522 /nfs/dbraw/zinc/73/35/22/569733522.db2.gz UQYLTSRPBBJRMY-MRXNPFEDSA-N 0 2 460.438 4.295 50 0 biogenic JIAALN CCCc1[nH]n(-c2ccccc2)c(=O)c1C1=C(N2CCC(C)CC2)C(=O)N(Cc2ccco2)C1=O ZINC000035960868 569736604 /nfs/dbraw/zinc/73/66/04/569736604.db2.gz ZKUUWPQUNHYMAT-UHFFFAOYSA-N 0 2 474.561 4.135 50 0 JIAALN Cc1cc(C2C(=O)N(c3nc(-c4sccc4Cl)cs3)N=C2C)n([C@@H]2CCS(=O)(=O)C2)n1 ZINC000100327700 569757456 /nfs/dbraw/zinc/75/74/56/569757456.db2.gz GGWRQFFJVKYCGR-GFCCVEGCSA-N 0 2 496.039 4.256 50 0 JIAALN Cc1cc(-c2c(C)[nH]n(-c3nc(-c4sccc4Cl)cs3)c2=O)n([C@@H]2CCS(=O)(=O)C2)n1 ZINC000100327700 569757458 /nfs/dbraw/zinc/75/74/58/569757458.db2.gz GGWRQFFJVKYCGR-GFCCVEGCSA-N 0 2 496.039 4.256 50 0 JIAALN Cc1ccc(N2C(=O)NC(=O)C(=C(NCc3ccccc3Cl)Nc3ccccc3)C2=O)cc1 ZINC000101382568 569795487 /nfs/dbraw/zinc/79/54/87/569795487.db2.gz XDKXLIVGHNIQGQ-DQRAZIAOSA-N 0 2 460.921 4.345 50 0 JIAALN COc1ccc([C@@H]2CC(c3c(O)n(C)c(=S)n(C)c3=O)=Nc3ccccc3S2)cc1O ZINC000101766930 569805000 /nfs/dbraw/zinc/80/50/00/569805000.db2.gz OADQQJAEEDDTFK-SFHVURJKSA-N 0 2 455.561 4.231 50 0 JIAALN Cn1nccc1[C@@H](CC(=O)N1CCCCC1)c1c(O)cc(=O)c2c(O)cc(-c3ccccc3)oc1-2 ZINC000253399604 570096380 /nfs/dbraw/zinc/09/63/80/570096380.db2.gz DCYYTTSXDMDJKG-GOSISDBHSA-N 0 2 473.529 4.139 50 0 JIAALN Cn1nccc1[C@@H](CC(=O)N1CCCCC1)c1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc21 ZINC000253399604 570096381 /nfs/dbraw/zinc/09/63/81/570096381.db2.gz DCYYTTSXDMDJKG-GOSISDBHSA-N 0 2 473.529 4.139 50 0 JIAALN CC(NCc1ccccc1Br)=C1C(=O)NC(=O)N(c2cc(Cl)ccc2Cl)C1=O ZINC000001407352 194116029 /nfs/dbraw/zinc/11/60/29/194116029.db2.gz FHFYVYCADWCHIR-MHWRWJLKSA-N 0 2 483.149 4.403 50 0 JIAALN C[C@H](Oc1ccc(Br)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC000012733113 195099316 /nfs/dbraw/zinc/09/93/16/195099316.db2.gz FVYKMKPDLWXXRZ-LBPRGKRZSA-N 0 2 482.381 4.112 50 0 JIAALN O=C(C[C@H]1SC(N2CCCCC2)=NC1=O)Nc1cccc(C(=O)N2CCC[C@H]2c2ccccc2)c1 ZINC000012756777 195108886 /nfs/dbraw/zinc/10/88/86/195108886.db2.gz PRZQNNSGQNZVJB-XZOQPEGZSA-N 0 2 490.629 4.476 50 0 JIAALN O=C(CC1SC(N2CCCCC2)=NC1=O)Nc1cccc(C(=O)N2CCC[C@H]2c2ccccc2)c1 ZINC000012756777 195108887 /nfs/dbraw/zinc/10/88/87/195108887.db2.gz PRZQNNSGQNZVJB-XZOQPEGZSA-N 0 2 490.629 4.476 50 0 JIAALN Cc1ccccc1CN(C)C(=O)c1cccc(NC(=O)C[C@H]2SC(N3CCCCC3)=NC2=O)c1 ZINC000012847135 195152729 /nfs/dbraw/zinc/15/27/29/195152729.db2.gz XLBXCMGBOQAXAL-JOCHJYFZSA-N 0 2 478.618 4.080 50 0 JIAALN Cc1ccccc1CN(C)C(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 ZINC000012847135 195152732 /nfs/dbraw/zinc/15/27/32/195152732.db2.gz XLBXCMGBOQAXAL-JOCHJYFZSA-N 0 2 478.618 4.080 50 0 JIAALN COc1ccc([C@@H]2CSCCN2C(=O)Cc2c(C)c3cc(Cl)c(O)cc3oc2=O)cc1 ZINC000020715644 195205811 /nfs/dbraw/zinc/20/58/11/195205811.db2.gz VTVLZQYHFRGOIF-IBGZPJMESA-N 0 2 459.951 4.328 50 0 JIAALN CCOC(=O)c1cc(-c2ccc(S(=O)(=O)Nc3ccc(OC(F)(F)F)cc3)s2)on1 ZINC000020994862 195263714 /nfs/dbraw/zinc/26/37/14/195263714.db2.gz NAWYPPCTCPKQJI-UHFFFAOYSA-N 0 2 462.427 4.279 50 0 JIAALN CC(C)(C)OC(=O)N1CCC[C@H]1COC(=O)c1cccc(NS(=O)(=O)c2cccs2)c1 ZINC000058217987 195374187 /nfs/dbraw/zinc/37/41/87/195374187.db2.gz AMHMYIJGKJVCEJ-KRWDZBQOSA-N 0 2 466.581 4.105 50 0 JIAALN CC(=O)Nc1c(C)cccc1-c1nnc(S[C@H](C)C(=O)Nc2ccc(C)cc2C)[nH]c1=O ZINC000044803238 519702052 /nfs/dbraw/zinc/70/20/52/519702052.db2.gz QTTYZAJMMDWXBA-OAHLLOKOSA-N 0 2 451.552 4.247 50 0 JIAALN CCNC(=O)c1ccc(Sc2ccc(NS(=O)(=O)c3ccc(Cl)s3)cc2)nc1 ZINC000033138472 519897934 /nfs/dbraw/zinc/89/79/34/519897934.db2.gz WPJUMTQPIFJUAM-UHFFFAOYSA-N 0 2 453.998 4.498 50 0 JIAALN CCCSc1nc(O)c(C(c2ccc(Cl)cc2)C2C(=O)N=C(SCCC)NC2=O)c(=O)[nH]1 ZINC000016225353 520568593 /nfs/dbraw/zinc/56/85/93/520568593.db2.gz JAEQQRRLFHNHDV-UHFFFAOYSA-N 0 2 495.026 4.102 50 0 JIAALN CCC(=O)Nc1ccc(C)cc1-c1nnc(SCC(=O)Nc2cccc(Cl)c2)[nH]c1=O ZINC000021882744 521201234 /nfs/dbraw/zinc/20/12/34/521201234.db2.gz LIMZHJPRPMPPDY-UHFFFAOYSA-N 0 2 457.943 4.285 50 0 JIAALN COc1ccc(C)cc1NS(=O)(=O)c1cc(-c2nc(C)cs2)n(CC(=O)N2CCCCC2)c1 ZINC000033307751 523844850 /nfs/dbraw/zinc/84/48/50/523844850.db2.gz KALVZEUHMRDPEZ-UHFFFAOYSA-N 0 2 488.635 4.050 50 0 JIAALN CCc1cccc(CC)c1NC(=O)CSc1nnc(-c2cc(C)ccc2NC(C)=O)c(=O)[nH]1 ZINC000021882691 524068020 /nfs/dbraw/zinc/06/80/20/524068020.db2.gz IAJHOLNLWIWOEE-UHFFFAOYSA-N 0 2 465.579 4.367 50 0 JIAALN COc1ccc(Cl)cc1NS(=O)(=O)c1cc(-c2cnn3c2nc(C)cc3C)ccc1OC ZINC000033298108 524245332 /nfs/dbraw/zinc/24/53/32/524245332.db2.gz XTBBCIOIHZDVGT-UHFFFAOYSA-N 0 2 472.954 4.485 50 0 JIAALN COc1ccccc1NS(=O)(=O)c1ccc(/C=C/c2onc(C)c2NC(=O)C2CC2)s1 ZINC000033306672 524641735 /nfs/dbraw/zinc/64/17/35/524641735.db2.gz KXXBJOJLOMHOSO-PKNBQFBNSA-N 0 2 459.549 4.373 50 0 JIAALN COc1ccccc1NS(=O)(=O)c1cc(NS(=O)(=O)c2ccc(F)cc2F)ccc1Cl ZINC000016125061 524642534 /nfs/dbraw/zinc/64/25/34/524642534.db2.gz VUTGRODUOVJRNJ-UHFFFAOYSA-N 0 2 488.921 4.228 50 0 JIAALN O=C1N[C@H](c2ccc(OCc3ccccc3)cc2)C(=C(O)c2cccs2)[C@](O)(C(F)(F)F)N1 ZINC000008741784 526839149 /nfs/dbraw/zinc/83/91/49/526839149.db2.gz DAEGRKBSSXRRQD-JQVVWYNYSA-N 0 2 476.476 4.431 50 0 JIAALN O=S(=O)(Nc1ccccc1)c1ccc(NS(=O)(=O)c2ccccc2OC(F)(F)F)cc1 ZINC000012507967 527252998 /nfs/dbraw/zinc/25/29/98/527252998.db2.gz ACCVQPQVLSMNSY-UHFFFAOYSA-N 0 2 472.466 4.187 50 0 JIAALN O=C(Cc1csc(NS(=O)(=O)c2ccccc2)n1)NCCc1ccc(Cl)cc1Cl ZINC000012324099 527338436 /nfs/dbraw/zinc/33/84/36/527338436.db2.gz ANQZZZSHPBVREH-UHFFFAOYSA-N 0 2 470.403 4.152 50 0 JIAALN Cc1ccc(OCC(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)c(Br)c1 ZINC000000673724 553746728 /nfs/dbraw/zinc/74/67/28/553746728.db2.gz WEBMTQIPECRYFA-UHFFFAOYSA-N 0 2 482.381 4.032 50 0 JIAALN O=C1NC(=O)N(c2ccc(O)cc2)C(=O)/C1=C\c1ccc(OCc2ccccc2)c(Br)c1 ZINC000001185221 553930232 /nfs/dbraw/zinc/93/02/32/553930232.db2.gz MCZQDDFYBLWYHF-UNOMPAQXSA-N 0 2 493.313 4.400 50 0 JIAALN COc1cc([C@H]2[C@@H](N3C(=O)c4ccccc4C3=O)C(=O)N2c2ccc(Cl)cc2)cc(OC)c1OC ZINC000002475671 554225203 /nfs/dbraw/zinc/22/52/03/554225203.db2.gz ZUMHBFWUJUZKHO-FCHUYYIVSA-N 0 2 492.915 4.119 50 0 JIAALN COc1ccccc1CNC(=O)c1ccc2c(c1)[nH]c(=S)n(Cc1ccc(Cl)cc1)c2=O ZINC000003051928 554424541 /nfs/dbraw/zinc/42/45/41/554424541.db2.gz ZHWVULFMHCOIOB-UHFFFAOYSA-N 0 2 465.962 4.326 50 0 JIAALN O=C(NC(=O)c1ccc(Cl)cc1)OCCCCOC(=O)NC(=O)c1ccc(Cl)cc1 ZINC000008437290 554588156 /nfs/dbraw/zinc/58/81/56/554588156.db2.gz WMGVBHCRCVCKSZ-UHFFFAOYSA-N 0 2 453.278 4.207 50 0 JIAALN Cc1cc(NS(=O)(=O)c2ccc(NC(=O)Cc3coc4c3ccc(C)c4C)cc2)nc(C)n1 ZINC000008845862 554743992 /nfs/dbraw/zinc/74/39/92/554743992.db2.gz CQKPHKQOVZZOGR-UHFFFAOYSA-N 0 2 464.547 4.438 50 0 JIAALN CN(Cc1ccc(Cl)cc1)C(=O)c1cccc(NC(=O)C[C@@H]2SC(N3CCCCC3)=NC2=O)c1 ZINC000008849295 554746971 /nfs/dbraw/zinc/74/69/71/554746971.db2.gz VLGBFRSJAWEMEQ-NRFANRHFSA-N 0 2 499.036 4.425 50 0 JIAALN CN(Cc1ccc(Cl)cc1)C(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 ZINC000008849295 554746972 /nfs/dbraw/zinc/74/69/72/554746972.db2.gz VLGBFRSJAWEMEQ-NRFANRHFSA-N 0 2 499.036 4.425 50 0 JIAALN C[C@@H]1CCCN(S(=O)(=O)c2ccc(C(=O)Nc3nc4c(s3)Cc3ccccc3-4)cc2)C1 ZINC000008872563 554769274 /nfs/dbraw/zinc/76/92/74/554769274.db2.gz QANAFWJPTSKCPY-OAHLLOKOSA-N 0 2 453.589 4.387 50 0 JIAALN O=C(CCC(=O)c1ccc2c(c1)CCCC2)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC000009157145 554946730 /nfs/dbraw/zinc/94/67/30/554946730.db2.gz CNXMYAYVAHSNBK-UHFFFAOYSA-N 0 2 469.588 4.424 50 0 JIAALN Cc1ccc2occ(CC(=O)Nc3ccc(S(=O)(=O)Nc4cc(C)nc(C)n4)cc3)c2c1 ZINC000009409299 555173882 /nfs/dbraw/zinc/17/38/82/555173882.db2.gz FNFZVUAGDLHONF-UHFFFAOYSA-N 0 2 450.520 4.130 50 0 JIAALN CCCSc1ncc(Cl)c(C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)n1 ZINC000009409313 555174062 /nfs/dbraw/zinc/17/40/62/555174062.db2.gz ILFJTYCUGXVJME-UHFFFAOYSA-N 0 2 470.001 4.142 50 0 JIAALN Cc1ccc2c(CC(=O)Nc3ccc(S(=O)(=O)Nc4cc(C)nc(C)n4)cc3)coc2c1 ZINC000009409307 555174079 /nfs/dbraw/zinc/17/40/79/555174079.db2.gz GZLXQZIKXKWZIK-UHFFFAOYSA-N 0 2 450.520 4.130 50 0 JIAALN CCCSc1ncc(Cl)c(C(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)nc(C)n3)cc2)n1 ZINC000009409312 555174083 /nfs/dbraw/zinc/17/40/83/555174083.db2.gz JJEVZVKLBGGFLM-UHFFFAOYSA-N 0 2 493.014 4.092 50 0 JIAALN COc1ccc(NS(=O)(=O)c2ccc(OC)c(NS(=O)(=O)c3ccc4ccccc4c3)c2)cc1 ZINC000009491601 555269627 /nfs/dbraw/zinc/26/96/27/555269627.db2.gz UYODTIMRBAZLHI-UHFFFAOYSA-N 0 2 498.582 4.459 50 0 JIAALN C[C@@H](NC(=O)c1cccc(NC(=O)C[C@H]2SC(N3CCCCC3)=NC2=O)c1)c1cccs1 ZINC000009609763 555438399 /nfs/dbraw/zinc/43/83/99/555438399.db2.gz CIMAHCGKZNVZLY-DNVCBOLYSA-N 0 2 470.620 4.052 50 0 JIAALN C[C@@H](NC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1)c1cccs1 ZINC000009609763 555438403 /nfs/dbraw/zinc/43/84/03/555438403.db2.gz CIMAHCGKZNVZLY-DNVCBOLYSA-N 0 2 470.620 4.052 50 0 JIAALN Cc1ccc(N2N=C(C(=O)c3ccccc3)[C@@H]3C(=O)N(c4ccc(Br)cc4)C(O)=C32)cc1 ZINC000013659618 555555954 /nfs/dbraw/zinc/55/59/54/555555954.db2.gz GVBFVBBFTLGZIK-UNMCSNQZSA-N 0 2 488.341 4.375 50 0 JIAALN CN(Cc1cnn(Cc2ccccc2)c1)C(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1 ZINC000010055192 555607908 /nfs/dbraw/zinc/60/79/08/555607908.db2.gz YOOSLXMWECXPQV-UHFFFAOYSA-N 0 2 466.588 4.066 50 0 JIAALN COc1ccc(Cn2c(=O)c3ccc(C(=O)N[C@@H]4CCC[C@H](C)[C@@H]4C)cc3[nH]c2=S)cc1 ZINC000020102989 555635130 /nfs/dbraw/zinc/63/51/30/555635130.db2.gz PIMNAKSCTYQHCF-CKJXQJPGSA-N 0 2 451.592 4.297 50 0 JIAALN Cc1ccc(S(=O)(=O)c2nc(-c3ccccc3)[nH]c2SCC(=O)N2CCCCC2)cc1 ZINC000011695899 555802915 /nfs/dbraw/zinc/80/29/15/555802915.db2.gz DZXVBEVHXFWVHZ-UHFFFAOYSA-N 0 2 455.605 4.323 50 0 JIAALN Cc1ccc(S(=O)(=O)c2[nH]c(-c3ccccc3)nc2SCC(=O)N2CCCCC2)cc1 ZINC000011695899 555802918 /nfs/dbraw/zinc/80/29/18/555802918.db2.gz DZXVBEVHXFWVHZ-UHFFFAOYSA-N 0 2 455.605 4.323 50 0 JIAALN O=C(CSc1[nH]c(-c2ccccc2)nc1S(=O)(=O)c1ccccc1)NCc1ccccc1 ZINC000012112458 555908876 /nfs/dbraw/zinc/90/88/76/555908876.db2.gz RRYGYMJBSMUKHV-UHFFFAOYSA-N 0 2 463.584 4.318 50 0 JIAALN O=C(CSc1nc(-c2ccccc2)[nH]c1S(=O)(=O)c1ccccc1)NCc1ccccc1 ZINC000012112458 555908877 /nfs/dbraw/zinc/90/88/77/555908877.db2.gz RRYGYMJBSMUKHV-UHFFFAOYSA-N 0 2 463.584 4.318 50 0 JIAALN CCOC(=O)N1CCN([C@H](c2ccc(Cl)cc2)C2Sc3nc(-c4ccco4)nn3C2=O)CC1 ZINC000022851977 555958873 /nfs/dbraw/zinc/95/88/73/555958873.db2.gz NOYTXWWGMLRNQD-QGZVFWFLSA-N 0 2 487.969 4.273 50 0 JIAALN CCc1nc2sc([C@H](c3cccc(F)c3)N3CC[NH+](Cc4ccccc4)CC3)c([O-])n2n1 ZINC000022854706 555961163 /nfs/dbraw/zinc/96/11/63/555961163.db2.gz WEANACRNASVGKA-NRFANRHFSA-N 0 2 451.571 4.105 50 0 JIAALN Cc1ccc(S(=O)(=O)Nc2nc3ccc(NC(=O)CSc4nccc(C)n4)cc3s2)cc1 ZINC000015729309 555969892 /nfs/dbraw/zinc/96/98/92/555969892.db2.gz VVJIXFFOAOYGRH-UHFFFAOYSA-N 0 2 485.616 4.235 50 0 JIAALN CC(C)C(=O)Nc1ccccc1-c1nnc(S[C@H](C)C(=O)Nc2ccc(F)cc2)[nH]c1=O ZINC000064774608 569626882 /nfs/dbraw/zinc/62/68/82/569626882.db2.gz CKJYBJJOMNKTLA-CYBMUJFWSA-N 0 2 455.515 4.097 50 0 JIAALN CC(=O)Nc1c(C)cccc1-c1nnc(SCC(=O)Nc2ccccc2Br)[nH]c1=O ZINC000064774843 569627068 /nfs/dbraw/zinc/62/70/68/569627068.db2.gz JDOUVWRIFPWLPG-UHFFFAOYSA-N 0 2 488.367 4.004 50 0 JIAALN CCC(=O)Nc1ccc(C)cc1-c1nnc(SCC(=O)Nc2ccc(F)cc2C)[nH]c1=O ZINC000064774923 569627143 /nfs/dbraw/zinc/62/71/43/569627143.db2.gz PHOPJUOSDKMYJN-UHFFFAOYSA-N 0 2 455.515 4.079 50 0 JIAALN CCC(=O)Nc1ccccc1-c1nnc(SCC(=O)Nc2ccc(Cl)cc2C)[nH]c1=O ZINC000064774895 569627215 /nfs/dbraw/zinc/62/72/15/569627215.db2.gz NUXWAYDUUZWVND-UHFFFAOYSA-N 0 2 457.943 4.285 50 0 JIAALN COc1cc(-c2nnc(CCC(=O)NCCC(C)C)c(=O)[nH]2)ccc1OCc1cccc(F)c1 ZINC000034766643 569658594 /nfs/dbraw/zinc/65/85/94/569658594.db2.gz AHAVNVCOBOQEOX-UHFFFAOYSA-N 0 2 468.529 4.066 50 0 JIAALN O=C(c1nnc(-c2csc(S(=O)(=O)Nc3ccc(F)c(Cl)c3)c2)o1)N1CCCCC1 ZINC000065098993 569661976 /nfs/dbraw/zinc/66/19/76/569661976.db2.gz WGLUIXPAGJJFNQ-UHFFFAOYSA-N 0 2 470.935 4.018 50 0 JIAALN CCc1ccc(NC(=O)[C@@H](CC)Sc2nnc(-c3ccccc3NC(C)=O)c(=O)[nH]2)cc1 ZINC000035377874 569685385 /nfs/dbraw/zinc/68/53/85/569685385.db2.gz YMKMKGBUCANROE-LJQANCHMSA-N 0 2 451.552 4.274 50 0 JIAALN COc1cc([C@H]2CC(=O)Oc3cc(O)c4c(=O)cc(-c5ccccc5)oc4c32)cc(OC)c1O ZINC000096114595 569733574 /nfs/dbraw/zinc/73/35/74/569733574.db2.gz QLIGKKFGBZNLDC-OAHLLOKOSA-N 0 2 460.438 4.329 50 0 biogenic JIAALN COc1cc([C@@H]2CC(=O)Oc3cc(O)c4c(=O)c(-c5ccc(O)cc5)coc4c32)cc2c1OCO2 ZINC000096115318 569734287 /nfs/dbraw/zinc/73/42/87/569734287.db2.gz XZOUMKMXAFADMU-HNNXBMFYSA-N 0 2 474.421 4.050 50 0 biogenic JIAALN Cn1c(O)c(C2=Nc3ccccc3S[C@@H](c3ccc4c(c3)OCO4)C2)c(=O)n(C)c1=S ZINC000101495408 569800300 /nfs/dbraw/zinc/80/03/00/569800300.db2.gz DRKLHOFKJDJJGU-GOSISDBHSA-N 0 2 453.545 4.245 50 0 JIAALN Cc1[nH]n(-c2nc(-c3ccc(C)cc3)cs2)c(=O)c1CC(=O)N1CCN(c2ccccc2)CC1 ZINC000101831235 569805580 /nfs/dbraw/zinc/80/55/80/569805580.db2.gz NTDLDHAOZBBPSN-UHFFFAOYSA-N 0 2 473.602 4.210 50 0 JIAALN CCOc1cc2[nH]c(=S)n(Cc3ccc(C(=O)N[C@H](C)CC)cc3)c(=O)c2cc1OCC ZINC000003010310 194203862 /nfs/dbraw/zinc/20/38/62/194203862.db2.gz FFMPDWBNZQCASI-OAHLLOKOSA-N 0 2 455.580 4.433 50 0 JIAALN COc1ccc(CCNc2nc3ccccc3nc2NS(=O)(=O)c2ccc(NC(C)=O)cc2)cc1 ZINC000003311491 194276942 /nfs/dbraw/zinc/27/69/42/194276942.db2.gz LPILPPRWAIUNSA-UHFFFAOYSA-N 0 2 491.573 4.052 50 0 JIAALN COc1cc(NC(=O)c2ccccc2OC)cc2sc(NS(=O)(=O)c3ccccc3)nc21 ZINC000021353375 195297077 /nfs/dbraw/zinc/29/70/77/195297077.db2.gz ZCOWEGRGWZZLQT-UHFFFAOYSA-N 0 2 469.544 4.367 50 0 JIAALN CC(=O)Nc1ccc(C)cc1-c1nnc(SCC(=O)Nc2cccc3ccccc32)[nH]c1=O ZINC000021882689 519713090 /nfs/dbraw/zinc/71/30/90/519713090.db2.gz ODVUTXXBNYXACD-UHFFFAOYSA-N 0 2 459.531 4.395 50 0 JIAALN CCCCOc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)on3)cc2)cc1OC ZINC000002649181 520871316 /nfs/dbraw/zinc/87/13/16/520871316.db2.gz DAOSPTHHWGHWQW-UHFFFAOYSA-N 0 2 459.524 4.224 50 0 JIAALN CCC(=O)Nc1c(C)noc1/C=C/c1ccc(S(=O)(=O)Nc2cc(OC)cc(OC)c2)s1 ZINC000033306502 521193079 /nfs/dbraw/zinc/19/30/79/521193079.db2.gz BTIRYWVSBWFHHR-SOFGYWHQSA-N 0 2 477.564 4.381 50 0 JIAALN CCC(=O)Nc1c(C)noc1/C=C/c1ccc(S(=O)(=O)Nc2ccc(NC(C)=O)cc2)s1 ZINC000033306570 521196156 /nfs/dbraw/zinc/19/61/56/521196156.db2.gz KPZKYAQNFSYTKS-PKNBQFBNSA-N 0 2 474.564 4.323 50 0 JIAALN Cc1ccc(N2C[C@H](c3nc(-c4ccc(NS(=O)(=O)c5cccs5)cc4)no3)CC2=O)cc1 ZINC000033276465 524984871 /nfs/dbraw/zinc/98/48/71/524984871.db2.gz UGJYWTXHHRVAGX-QGZVFWFLSA-N 0 2 480.571 4.428 50 0 JIAALN C[C@H](OC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1)C(=O)Nc1ccc(F)c(F)c1F ZINC000006141690 525891474 /nfs/dbraw/zinc/89/14/74/525891474.db2.gz KRLUAIMOONYHCG-NSHDSACASA-N 0 2 484.477 4.150 50 0 JIAALN Cc1c2cc(C)c(C)c(S(=O)(=O)Nc3cccc(Cl)c3)c2oc1C(=O)N1CCOCC1 ZINC000065010755 525945422 /nfs/dbraw/zinc/94/54/22/525945422.db2.gz QWACJMZRBDQSKJ-UHFFFAOYSA-N 0 2 462.955 4.285 50 0 JIAALN CCN(C(=O)[C@@H](C)OC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1)c1ccccc1 ZINC000002638441 554258655 /nfs/dbraw/zinc/25/86/55/554258655.db2.gz GXBQPOXRRLSXSP-MRXNPFEDSA-N 0 2 458.561 4.147 50 0 JIAALN CN1C(=O)N[C@H](c2ccc(C(F)(F)F)cc2)C(=C(O)c2cccs2)[C@]1(O)C(F)(F)F ZINC000009090732 554891759 /nfs/dbraw/zinc/89/17/59/554891759.db2.gz UYVLCEWZQURMDG-IOASZLSFSA-N 0 2 452.376 4.213 50 0 JIAALN CC(C)(C)c1ccc(C(=O)NCCC(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)cc1 ZINC000009125561 554918211 /nfs/dbraw/zinc/91/82/11/554918211.db2.gz CTVPMFBJALIAFM-UHFFFAOYSA-N 0 2 486.619 4.000 50 0 JIAALN CC[C@H](Oc1ccc(Cl)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC000009526076 555319897 /nfs/dbraw/zinc/31/98/97/555319897.db2.gz QQVMTIFPLXDNRI-KRWDZBQOSA-N 0 2 451.957 4.393 50 0 JIAALN Cc1noc(C)c1COc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)cc1 ZINC000009642107 555354065 /nfs/dbraw/zinc/35/40/65/555354065.db2.gz ULGPMHMKBZQLIE-UHFFFAOYSA-N 0 2 484.559 4.380 50 0 JIAALN CCCN(CCC)C(=O)c1cnc2ccc(S(=O)(=O)Nc3ccccc3CC)cc2c1O ZINC000009680050 555407213 /nfs/dbraw/zinc/40/72/13/555407213.db2.gz DDPLRRDVSGKQHF-UHFFFAOYSA-N 0 2 455.580 4.154 50 0 JIAALN CCCN(CCC)C(=O)c1c[nH]c2ccc(S(=O)(=O)Nc3ccccc3CC)cc2c1=O ZINC000009680050 555407215 /nfs/dbraw/zinc/40/72/15/555407215.db2.gz DDPLRRDVSGKQHF-UHFFFAOYSA-N 0 2 455.580 4.154 50 0 JIAALN CCc1ccc(NS(=O)(=O)c2ccc3[nH]cc(C(=O)N[C@H]4CCCC[C@@H]4C)c(=O)c3c2)cc1 ZINC000009680069 555407450 /nfs/dbraw/zinc/40/74/50/555407450.db2.gz AVJSZJQBVBTSDI-AOMKIAJQSA-N 0 2 467.591 4.200 50 0 JIAALN CCc1ccc(NS(=O)(=O)c2ccc3ncc(C(=O)N[C@H]4CCCC[C@@H]4C)c(O)c3c2)cc1 ZINC000009680069 555407454 /nfs/dbraw/zinc/40/74/54/555407454.db2.gz AVJSZJQBVBTSDI-AOMKIAJQSA-N 0 2 467.591 4.200 50 0 JIAALN O=c1nc(CSc2nnc(-c3ccc4c(c3)OCO4)n2-c2ccccc2)[nH]c2ccsc21 ZINC000009716459 555449681 /nfs/dbraw/zinc/44/96/81/555449681.db2.gz PDOWUNWVSGPVJH-UHFFFAOYSA-N 0 2 461.528 4.253 50 0 JIAALN CCN(CCCNC(=O)CCCCCn1c(=O)c2cc3c(cc2[nH]c1=S)OCO3)c1ccccc1 ZINC000010274491 555670118 /nfs/dbraw/zinc/67/01/18/555670118.db2.gz ZBXBCUMGOCAYBX-UHFFFAOYSA-N 0 2 496.633 4.381 50 0 JIAALN CC(C)c1csc(NC(=O)c2cccc(NC(=O)C[C@@H]3SC(N4CCCCC4)=NC3=O)c2)n1 ZINC000014129348 555699102 /nfs/dbraw/zinc/69/91/02/555699102.db2.gz KYGDCGCZVVKPER-SFHVURJKSA-N 0 2 485.635 4.331 50 0 JIAALN CC(C)c1csc(NC(=O)c2cccc(NC(=O)CC3SC(N4CCCCC4)=NC3=O)c2)n1 ZINC000014129348 555699106 /nfs/dbraw/zinc/69/91/06/555699106.db2.gz KYGDCGCZVVKPER-SFHVURJKSA-N 0 2 485.635 4.331 50 0 JIAALN Cc1cc2c([nH]c(=S)n(NC(=O)c3cc(Br)c(Br)s3)c2=O)s1 ZINC000020356942 555787179 /nfs/dbraw/zinc/78/71/79/555787179.db2.gz INYDPEYLSRMHJH-UHFFFAOYSA-N 0 2 481.216 4.399 50 0 JIAALN CCOc1ccc([C@H](c2sc3nc(CC)nn3c2[O-])N2CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000022854735 555961193 /nfs/dbraw/zinc/96/11/93/555961193.db2.gz KUXVAJQCQGQTBH-HSZRJFAPSA-N 0 2 477.634 4.365 50 0 JIAALN CCOc1ccc(Br)cc1S(=O)(=O)Nc1c(C)nn(-c2ccccc2)c1C ZINC000012548588 556026885 /nfs/dbraw/zinc/02/68/85/556026885.db2.gz QUBVDPPCOYOZBV-UHFFFAOYSA-N 0 2 450.358 4.451 50 0 JIAALN COc1ccc(C(=O)Nc2ccc3nc(NS(=O)(=O)c4ccccc4)sc3c2)cc1OC ZINC000015862078 556034923 /nfs/dbraw/zinc/03/49/23/556034923.db2.gz MWYJKATYXWSCJR-UHFFFAOYSA-N 0 2 469.544 4.367 50 0 JIAALN O=C([O-])[C@@H](Cc1ccccc1)NC(=O)N1CC[NH+](C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 ZINC000015970618 556096269 /nfs/dbraw/zinc/09/62/69/556096269.db2.gz PHWXZOUICNSUOU-XMMPIXPASA-N 0 2 479.527 4.077 50 0 JIAALN O=C(N=c1ccn(-c2nc3ccccc3nc2NS(=O)(=O)c2ccccc2)cc1)c1cccs1 ZINC000015985618 556100794 /nfs/dbraw/zinc/10/07/94/556100794.db2.gz RNPJNDQMPBHMRD-UHFFFAOYSA-N 0 2 487.566 4.024 50 0 JIAALN O=S(=O)(Nc1nc2ccccc2nc1Nc1ccc2c(c1)OCCO2)c1ccc(F)cc1 ZINC000017248015 556247509 /nfs/dbraw/zinc/24/75/09/556247509.db2.gz DUUHLSZXNKARJE-UHFFFAOYSA-N 0 2 452.467 4.085 50 0 JIAALN Cc1cc(C)cc(NC(=O)[C@H](OC(=O)CC2SC(N3CCCC3)=NC2=O)c2ccccc2)c1 ZINC000013134149 556361790 /nfs/dbraw/zinc/36/17/90/556361790.db2.gz CVJURHXJSPDAHM-RBBKRZOGSA-N 0 2 465.575 4.010 50 0 JIAALN Cc1cc(C)cc(NC(=O)[C@H](OC(=O)C[C@@H]2SC(N3CCCC3)=NC2=O)c2ccccc2)c1 ZINC000013134149 556361794 /nfs/dbraw/zinc/36/17/94/556361794.db2.gz CVJURHXJSPDAHM-RBBKRZOGSA-N 0 2 465.575 4.010 50 0 JIAALN O=C(CSc1ccccc1NS(=O)(=O)c1ccccc1F)Nc1nnc(C(F)(F)F)s1 ZINC000008667137 562949067 /nfs/dbraw/zinc/94/90/67/562949067.db2.gz CFYAWGCJBOSPKX-UHFFFAOYSA-N 0 2 492.501 4.228 50 0 JIAALN CC(=O)Nc1c(C)cc(C)cc1-c1nnc(S[C@H](C)C(=O)Nc2ccc(F)cc2C)[nH]c1=O ZINC000064774523 569626533 /nfs/dbraw/zinc/62/65/33/569626533.db2.gz PTQIMFJWXSAMIZ-CQSZACIVSA-N 0 2 469.542 4.386 50 0 JIAALN CC(=O)Nc1ccc(C)cc1-c1nnc(SCC(=O)Nc2ccc(F)c(Cl)c2)[nH]c1=O ZINC000064774901 569627233 /nfs/dbraw/zinc/62/72/33/569627233.db2.gz UPXSVFXVHNMKQC-UHFFFAOYSA-N 0 2 461.906 4.034 50 0 JIAALN CSc1ccccc1NC(=O)[C@@H](C)OC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1 ZINC000033746483 569633426 /nfs/dbraw/zinc/63/34/26/569633426.db2.gz JSSVTGULVXPIKJ-CQSZACIVSA-N 0 2 476.601 4.455 50 0 JIAALN COCCCNC(=O)c1cccnc1Oc1cccc(NS(=O)(=O)c2ccc(Cl)s2)c1 ZINC000065059878 569655198 /nfs/dbraw/zinc/65/51/98/569655198.db2.gz BEWVKVAVRKHCKO-UHFFFAOYSA-N 0 2 481.983 4.156 50 0 JIAALN O=C(CCc1nnc(-c2cccc(OCc3ccccc3)c2)[nH]c1=O)NCCc1ccccc1 ZINC000034764535 569658249 /nfs/dbraw/zinc/65/82/49/569658249.db2.gz YRXALAQHFKAFIB-UHFFFAOYSA-N 0 2 454.530 4.115 50 0 JIAALN COc1cc(-c2nnc(CCC(=O)NC3CCCCC3)c(=O)[nH]2)ccc1OCc1cccc(F)c1 ZINC000034766558 569658562 /nfs/dbraw/zinc/65/85/62/569658562.db2.gz GNHRMZWGQOJHDY-UHFFFAOYSA-N 0 2 480.540 4.352 50 0 JIAALN CC(=O)c1ccc(-c2ccc([C@@H]3NC(=O)N[C@@](O)(C(F)(F)F)C3=C(O)c3cccs3)o2)cc1 ZINC000035092957 569674772 /nfs/dbraw/zinc/67/47/72/569674772.db2.gz KZLUMMBAIZJELT-LQWHRVPQSA-N 0 2 478.448 4.315 50 0 JIAALN CCC(=O)Nc1ccccc1-c1nnc(S[C@@H](CC)C(=O)Nc2ccc(OC)c(OC)c2)[nH]c1=O ZINC000035377992 569685537 /nfs/dbraw/zinc/68/55/37/569685537.db2.gz SAYOPNIMLQQNBF-IBGZPJMESA-N 0 2 497.577 4.119 50 0 JIAALN CCc1cccc(NC(=O)[C@@H](CC)Sc2nnc(-c3ccccc3NC(C)=O)c(=O)[nH]2)c1 ZINC000035377916 569685550 /nfs/dbraw/zinc/68/55/50/569685550.db2.gz KSUUZJPRRLROMJ-LJQANCHMSA-N 0 2 451.552 4.274 50 0 JIAALN CCC(=O)Nc1ccccc1-c1nnc(S[C@@H](C)C(=O)Nc2ccccc2CC)[nH]c1=O ZINC000035378016 569685808 /nfs/dbraw/zinc/68/58/08/569685808.db2.gz WCLUCHAMSUSCHC-AWEZNQCLSA-N 0 2 451.552 4.274 50 0 JIAALN O=S(=O)(Nc1ccc2c(c1)N(S(=O)(=O)c1ccccc1)CCC2)c1ccc(Cl)s1 ZINC000035587823 569705100 /nfs/dbraw/zinc/70/51/00/569705100.db2.gz VJLIKTVXBYRFCO-UHFFFAOYSA-N 0 2 469.009 4.344 50 0 JIAALN COC(=O)C[C@@H](c1ccc2c(c1)OCCO2)c1c(O)cc(=O)c2c(O)cc(-c3ccccc3)oc1-2 ZINC000096114773 569733943 /nfs/dbraw/zinc/73/39/43/569733943.db2.gz MGDHKUUZYUOEDK-KRWDZBQOSA-N 0 2 474.465 4.337 50 0 biogenic JIAALN COC(=O)C[C@@H](c1ccc2c(c1)OCCO2)c1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc21 ZINC000096114773 569733945 /nfs/dbraw/zinc/73/39/45/569733945.db2.gz MGDHKUUZYUOEDK-KRWDZBQOSA-N 0 2 474.465 4.337 50 0 biogenic JIAALN COc1ccc([C@@H]2CC(c3ccccc3)=Nc3nc(NS(=O)(=O)c4ccc(C)cc4)nn32)cc1 ZINC000101006233 569778966 /nfs/dbraw/zinc/77/89/66/569778966.db2.gz NCQVLUMNQPQYQY-QHCPKHFHSA-N 0 2 473.558 4.452 50 0 JIAALN Cc1cc(NS(=O)(=O)c2ccc(NC(=O)[C@@H](C)Oc3ccc(Cl)cc3C)cc2)nc(C)n1 ZINC000001114405 194028927 /nfs/dbraw/zinc/02/89/27/194028927.db2.gz IGALKZIKIJMLDX-OAHLLOKOSA-N 0 2 474.970 4.262 50 0 JIAALN Cc1cccc(NC(=O)c2cc(I)cc(I)c2O)c1 ZINC000004014107 194369612 /nfs/dbraw/zinc/36/96/12/194369612.db2.gz DSCIHJZWTWBYNX-UHFFFAOYSA-N 0 2 479.055 4.162 50 0 JIAALN Cc1ccc(NC(=O)c2cc(I)cc(I)c2O)cc1 ZINC000004014108 194369558 /nfs/dbraw/zinc/36/95/58/194369558.db2.gz SJEVPUZIVUJQPK-UHFFFAOYSA-N 0 2 479.055 4.162 50 0 JIAALN Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3cccc(OCCOc4ccccc4)c3)cc2)no1 ZINC000009096285 194527955 /nfs/dbraw/zinc/52/79/55/194527955.db2.gz NYZNGQFFHBVCBV-UHFFFAOYSA-N 0 2 493.541 4.494 50 0 JIAALN Cc1nc(-c2cccnc2)sc1C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Cl)nn2)cc1 ZINC000020607233 195181259 /nfs/dbraw/zinc/18/12/59/195181259.db2.gz WSODLHKMZWWAOD-UHFFFAOYSA-N 0 2 486.966 4.010 50 0 JIAALN COc1c2c(cc3c1[C@@H](c1c(=O)[nH]c(=S)n(-c4ccc(C(C)C)cc4)c1O)N(C)CC3)OCO2 ZINC000020757042 195216559 /nfs/dbraw/zinc/21/65/59/195216559.db2.gz HBCMIBFHTOEYPE-FQEVSTJZSA-N 0 2 481.574 4.039 50 0 biogenic JIAALN CC(=O)Nc1c(C)cccc1-c1nnc(S[C@@H](C)C(=O)Nc2cc(C)ccc2C)[nH]c1=O ZINC000044803256 519701945 /nfs/dbraw/zinc/70/19/45/519701945.db2.gz KNBCPBRRUZQVCI-HNNXBMFYSA-N 0 2 451.552 4.247 50 0 JIAALN CCC(=O)Nc1ccc(C)cc1-c1nnc(SCC(=O)Nc2ccc(Cl)cc2)[nH]c1=O ZINC000021882739 521202825 /nfs/dbraw/zinc/20/28/25/521202825.db2.gz OVDUOTJZTRCDNB-UHFFFAOYSA-N 0 2 457.943 4.285 50 0 JIAALN CCOc1ccccc1NS(=O)(=O)c1cc(/C=C\c2onc(C)c2NC(C)=O)ccc1OC ZINC000033170682 521554562 /nfs/dbraw/zinc/55/45/62/521554562.db2.gz RSXMFOFMMISGAM-QBFSEMIESA-N 0 2 471.535 4.320 50 0 JIAALN Cc1cc2c(nc3s/c(=C\c4cc(Br)c(O)c(Br)c4)c(=O)n23)c(C)c1 ZINC000002915566 525625030 /nfs/dbraw/zinc/62/50/30/525625030.db2.gz NFSJQZWWGVDYFJ-AUWJEWJLSA-N 0 2 480.181 4.304 50 0 JIAALN Cc1ccc2c(c1)sc1nc(C)c(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)c(=O)n21 ZINC000033256316 526221734 /nfs/dbraw/zinc/22/17/34/526221734.db2.gz QREIGOQXBYJNSU-UHFFFAOYSA-N 0 2 453.467 4.346 50 0 JIAALN O=S(=O)(Nc1cccc(F)c1)c1ccc(Cl)c(S(=O)(=O)Nc2cccc(F)c2)c1 ZINC000000990992 553895420 /nfs/dbraw/zinc/89/54/20/553895420.db2.gz QLFSBPGNLCZYHQ-UHFFFAOYSA-N 0 2 458.895 4.220 50 0 JIAALN CCOC(=O)c1ccc(S(=O)(=O)Nc2cc(C)ccc2NS(=O)(=O)c2ccc(C)cc2)cc1 ZINC000001323897 553941868 /nfs/dbraw/zinc/94/18/68/553941868.db2.gz GTVLIKKWQLZRHF-UHFFFAOYSA-N 0 2 488.587 4.082 50 0 JIAALN CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=O)Nc4cccc5ccccc54)CC3)cc21 ZINC000002346045 554158980 /nfs/dbraw/zinc/15/89/80/554158980.db2.gz PSOVIRHVBIIGON-UHFFFAOYSA-N 0 2 488.519 4.366 50 0 JIAALN COc1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(F)cc2)cc1OC ZINC000002349455 554160748 /nfs/dbraw/zinc/16/07/48/554160748.db2.gz ADKUYHDTFQPCFA-UHFFFAOYSA-N 0 2 454.483 4.331 50 0 JIAALN Cc1cc2c(nc(C)n(NC(=O)c3cnn4c3nc(-c3ccc(F)cc3)cc4C(F)F)c2=O)s1 ZINC000002786422 554344514 /nfs/dbraw/zinc/34/45/14/554344514.db2.gz JIJHOJXKJBHIMZ-UHFFFAOYSA-N 0 2 484.463 4.245 50 0 JIAALN O=C(Nn1c(=O)c2ccccc2[nH]c1=S)c1ccc(COc2ccccc2Br)o1 ZINC000002789744 554346189 /nfs/dbraw/zinc/34/61/89/554346189.db2.gz QDLXUSGMHCNJCG-UHFFFAOYSA-N 0 2 472.320 4.004 50 0 JIAALN O=C(NCCc1ccc(Cl)cc1)c1ccc(Cn2c(=O)c3cc4c(cc3[nH]c2=S)OCO4)cc1 ZINC000002975430 554415837 /nfs/dbraw/zinc/41/58/37/554415837.db2.gz ZRQPFHNHLSRAQN-UHFFFAOYSA-N 0 2 493.972 4.462 50 0 JIAALN O=C(NCc1ccc2c(c1)OCO2)c1ccc2c(c1)[nH]c(=S)n(CCC1=CCCCC1)c2=O ZINC000003051918 554424519 /nfs/dbraw/zinc/42/45/19/554424519.db2.gz KHFJCHLDHWNQEB-UHFFFAOYSA-N 0 2 463.559 4.234 50 0 JIAALN COC(=O)c1cc(OC)c(OC)c(OC)c1NS(=O)(=O)c1ccc2oc3ccccc3c2c1 ZINC000006088725 554503877 /nfs/dbraw/zinc/50/38/77/554503877.db2.gz LWUWUBBAEPLFDF-UHFFFAOYSA-N 0 2 471.487 4.199 50 0 biogenic,in-vitro JIAALN CCCCn1c2nc3ccccc3nc2c(C(=O)OCC)c1NS(=O)(=O)c1ccccc1 ZINC000006142876 554508795 /nfs/dbraw/zinc/50/87/95/554508795.db2.gz RRABPWFMLNFGOQ-UHFFFAOYSA-N 0 2 452.536 4.362 50 0 JIAALN O=C([O-])[C@H]1Cc2c3ccccc3[nH]c2[C@H](c2cc(Br)c(O)c(Br)c2)[NH2+]1 ZINC000008762907 554662812 /nfs/dbraw/zinc/66/28/12/554662812.db2.gz BQZNNKBCIMLNHM-CABCVRRESA-N 0 2 466.129 4.087 50 0 biogenic JIAALN O=C([O-])[C@H]1Cc2c3ccccc3[nH]c2[C@@H](c2cc(Br)c(O)c(Br)c2)[NH2+]1 ZINC000008762910 554662827 /nfs/dbraw/zinc/66/28/27/554662827.db2.gz BQZNNKBCIMLNHM-HUUCEWRRSA-N 0 2 466.129 4.087 50 0 biogenic JIAALN COc1cc([C@H]2[NH2+][C@H](C(=O)[O-])CS2)cc(Br)c1OCc1ccccc1Cl ZINC000008846327 554744689 /nfs/dbraw/zinc/74/46/89/554744689.db2.gz OGGFPBVDAWYNRE-YOEHRIQHSA-N 0 2 458.761 4.478 50 0 JIAALN O=C(Cc1csc(-c2cccc(F)c2)n1)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC000009223825 554994601 /nfs/dbraw/zinc/99/46/01/554994601.db2.gz WGUTVKYXPRXWNX-UHFFFAOYSA-N 0 2 474.564 4.388 50 0 JIAALN COc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccccc4)S3)[C@H](c3ccco3)C2)cc1 ZINC000009386448 555149144 /nfs/dbraw/zinc/14/91/44/555149144.db2.gz PXPDPTHFCFGIDL-UNMCSNQZSA-N 0 2 474.542 4.466 50 0 JIAALN O=C(C[C@H]1SC(N2CCCCC2)=NC1=O)Nc1ccc(C(=O)NCCSc2ccccc2)cc1 ZINC000009460357 555227889 /nfs/dbraw/zinc/22/78/89/555227889.db2.gz VQDBEWULQQZVQZ-OAQYLSRUSA-N 0 2 496.658 4.021 50 0 JIAALN O=C(CC1SC(N2CCCCC2)=NC1=O)Nc1ccc(C(=O)NCCSc2ccccc2)cc1 ZINC000009460357 555227893 /nfs/dbraw/zinc/22/78/93/555227893.db2.gz VQDBEWULQQZVQZ-OAQYLSRUSA-N 0 2 496.658 4.021 50 0 JIAALN Cc1ccccc1CN(C)C(=O)c1ccc(NC(=O)C[C@H]2SC(N3CCCCC3)=NC2=O)cc1 ZINC000009515141 555306180 /nfs/dbraw/zinc/30/61/80/555306180.db2.gz CHXADVPLBUYIQU-JOCHJYFZSA-N 0 2 478.618 4.080 50 0 JIAALN Cc1ccccc1CN(C)C(=O)c1ccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)cc1 ZINC000009515141 555306182 /nfs/dbraw/zinc/30/61/82/555306182.db2.gz CHXADVPLBUYIQU-JOCHJYFZSA-N 0 2 478.618 4.080 50 0 JIAALN O=S(=O)(Nc1ccc2c(c1)N(S(=O)(=O)c1ccc(F)cc1)CCC2)c1ccc(F)cc1F ZINC000009569511 555367939 /nfs/dbraw/zinc/36/79/39/555367939.db2.gz BHXPHKUHDYZUKH-UHFFFAOYSA-N 0 2 482.505 4.046 50 0 JIAALN C[C@@H](NC(=O)c1cccc(NC(=O)C[C@@H]2SC(N3CCCCC3)=NC2=O)c1)c1cccs1 ZINC000009609768 555438756 /nfs/dbraw/zinc/43/87/56/555438756.db2.gz CIMAHCGKZNVZLY-BEFAXECRSA-N 0 2 470.620 4.052 50 0 JIAALN C[C@@H](NC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1)c1cccs1 ZINC000009609768 555438758 /nfs/dbraw/zinc/43/87/58/555438758.db2.gz CIMAHCGKZNVZLY-BEFAXECRSA-N 0 2 470.620 4.052 50 0 JIAALN Cc1c(Cl)cccc1NS(=O)(=O)c1ccc2[nH]cc(C(=O)NC3CCCCC3)c(=O)c2c1 ZINC000009833903 555536599 /nfs/dbraw/zinc/53/65/99/555536599.db2.gz JFWMMZJMHQWVRT-UHFFFAOYSA-N 0 2 473.982 4.353 50 0 JIAALN Cc1c(Cl)cccc1NS(=O)(=O)c1ccc2ncc(C(=O)NC3CCCCC3)c(O)c2c1 ZINC000009833903 555536604 /nfs/dbraw/zinc/53/66/04/555536604.db2.gz JFWMMZJMHQWVRT-UHFFFAOYSA-N 0 2 473.982 4.353 50 0 JIAALN Cc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccccc2N2CCOCC2)cc1 ZINC000009858047 555559358 /nfs/dbraw/zinc/55/93/58/555559358.db2.gz VXXXTSUCRYWNRU-UHFFFAOYSA-N 0 2 475.574 4.319 50 0 JIAALN COc1ccc(S(=O)(=O)Nc2nc3ccc(C(=O)N4CCc5ccccc5C4)cc3s2)cc1 ZINC000013723782 555599413 /nfs/dbraw/zinc/59/94/13/555599413.db2.gz XOKCRRLHNSDRPD-UHFFFAOYSA-N 0 2 479.583 4.304 50 0 JIAALN C[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(NS(=O)(=O)c3cc(Cl)ccc3Cl)cc2)C1 ZINC000013949240 555658599 /nfs/dbraw/zinc/65/85/99/555658599.db2.gz CGMBYLHDRJGVQW-KBPBESRZSA-N 0 2 477.435 4.461 50 0 JIAALN COc1ccc(CNC(=O)CSc2[nH]c(-c3ccccc3)nc2S(=O)(=O)c2ccccc2)cc1 ZINC000011695896 555802570 /nfs/dbraw/zinc/80/25/70/555802570.db2.gz KZWRBPHDFGGXJU-UHFFFAOYSA-N 0 2 493.610 4.327 50 0 JIAALN COc1ccc(CNC(=O)CSc2nc(-c3ccccc3)[nH]c2S(=O)(=O)c2ccccc2)cc1 ZINC000011695896 555802573 /nfs/dbraw/zinc/80/25/73/555802573.db2.gz KZWRBPHDFGGXJU-UHFFFAOYSA-N 0 2 493.610 4.327 50 0 JIAALN Cc1ccc(-c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)no2)cc1F ZINC000011915614 555866853 /nfs/dbraw/zinc/86/68/53/555866853.db2.gz VFBGDNQLEZLYMD-UHFFFAOYSA-N 0 2 458.496 4.299 50 0 JIAALN CC(=O)N1CCN([C@@H](c2ccc(Cl)cc2Cl)C2Sc3nc(-c4ccco4)nn3C2=O)CC1 ZINC000022852551 555959792 /nfs/dbraw/zinc/95/97/92/555959792.db2.gz DRUZIUOPTBXFLV-KRWDZBQOSA-N 0 2 492.388 4.317 50 0 JIAALN CC(=O)NCc1ccc(S(=O)(=O)Nc2cc(C(F)(F)F)ccc2N2CCCCC2)s1 ZINC000012541628 556015795 /nfs/dbraw/zinc/01/57/95/556015795.db2.gz RVXJODTUOAITKI-UHFFFAOYSA-N 0 2 461.531 4.194 50 0 JIAALN COc1ccccc1NS(=O)(=O)c1cc(NS(=O)(=O)c2cccc3cc(C)cnc32)ccc1C ZINC000012585180 556082719 /nfs/dbraw/zinc/08/27/19/556082719.db2.gz HWPUOHKCRFLSEN-UHFFFAOYSA-N 0 2 497.598 4.462 50 0 JIAALN Cc1ccccc1C(=O)N=c1ccn(-c2nc3ccccc3nc2NS(=O)(=O)c2ccccc2)cc1 ZINC000015978865 556098499 /nfs/dbraw/zinc/09/84/99/556098499.db2.gz OZHLODQANHBUGE-UHFFFAOYSA-N 0 2 495.564 4.271 50 0 JIAALN O=C(c1cccs1)N1CCN(Cc2nc(=O)c3sc(-c4ccc(Cl)cc4)cc3[nH]2)CC1 ZINC000023957088 556106122 /nfs/dbraw/zinc/10/61/22/556106122.db2.gz XNTKQGWURMPJCK-UHFFFAOYSA-N 0 2 471.007 4.325 50 0 JIAALN COc1ccccc1CNC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2OC)c1 ZINC000012759117 556108933 /nfs/dbraw/zinc/10/89/33/556108933.db2.gz DSPWVDOVMZFZQC-UHFFFAOYSA-N 0 2 460.939 4.088 50 0 JIAALN O=C1CCCN1c1ccc(NS(=O)(=O)c2c(F)cc(F)cc2Br)cc1Cl ZINC000012914331 556133213 /nfs/dbraw/zinc/13/32/13/556133213.db2.gz PMSSURLXGGYWKK-UHFFFAOYSA-N 0 2 465.703 4.308 50 0 JIAALN O=C(NCc1nc2ccccc2[nH]1)c1ccc(NS(=O)(=O)c2ccc(Br)s2)cc1 ZINC000024980436 556167923 /nfs/dbraw/zinc/16/79/23/556167923.db2.gz OZXKGKHYXAOJNZ-UHFFFAOYSA-N 0 2 491.392 4.118 50 0 JIAALN O=S(=O)(Nc1ccc2c(c1)N(S(=O)(=O)c1cccs1)CCC2)c1ccc(Cl)s1 ZINC000017170144 556231404 /nfs/dbraw/zinc/23/14/04/556231404.db2.gz UHIKOVOZWVHQHX-UHFFFAOYSA-N 0 2 475.038 4.405 50 0 JIAALN Cc1c(=O)c2cccc(C(=O)N(C)Cc3nc(=O)c4sccc4[nH]3)c2oc1-c1ccccc1 ZINC000030031679 556362990 /nfs/dbraw/zinc/36/29/90/556362990.db2.gz VOKBRGMQBPDRJD-UHFFFAOYSA-N 0 2 457.511 4.339 50 0 JIAALN O=C(C[C@H]1SC(N2CCCC2)=NC1=O)Nc1ccc(C(=O)N2CCC[C@H]2c2ccc(F)cc2)cc1 ZINC000032901539 556528693 /nfs/dbraw/zinc/52/86/93/556528693.db2.gz BDSWXHQDZIPOLV-FCHUYYIVSA-N 0 2 494.592 4.225 50 0 JIAALN O=C(CC1SC(N2CCCC2)=NC1=O)Nc1ccc(C(=O)N2CCC[C@H]2c2ccc(F)cc2)cc1 ZINC000032901539 556528696 /nfs/dbraw/zinc/52/86/96/556528696.db2.gz BDSWXHQDZIPOLV-FCHUYYIVSA-N 0 2 494.592 4.225 50 0 JIAALN Cc1ccc(C(=O)Nc2cc(C(=O)[O-])ccc2N2CC[NH+](CC(=O)Nc3cccc(C)c3)CC2)cc1 ZINC000032946628 556561705 /nfs/dbraw/zinc/56/17/05/556561705.db2.gz QCVBGTMVBVFVRS-UHFFFAOYSA-N 0 2 486.572 4.015 50 0 JIAALN COc1cc(NS(=O)(=O)c2ccccc2F)cc2sc(NC(=O)c3ccccc3)nc21 ZINC000033008009 569615823 /nfs/dbraw/zinc/61/58/23/569615823.db2.gz JPNCAMQKLIFZJK-UHFFFAOYSA-N 0 2 457.508 4.497 50 0 JIAALN Cc1ccc(CNc2nc3ccccc3nc2NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1 ZINC000033010818 569616995 /nfs/dbraw/zinc/61/69/95/569616995.db2.gz QBGTUJAGZSREPA-UHFFFAOYSA-N 0 2 462.531 4.122 50 0 JIAALN CC(=O)Nc1c(C)cc(C)cc1-c1nnc(S[C@H](C)C(=O)Nc2cc(F)ccc2F)[nH]c1=O ZINC000064774547 569626673 /nfs/dbraw/zinc/62/66/73/569626673.db2.gz AQKULJVTONIZLJ-GFCCVEGCSA-N 0 2 473.505 4.217 50 0 JIAALN CCc1ccccc1NC(=O)CSc1nnc(-c2ccccc2NC(=O)C(C)C)c(=O)[nH]1 ZINC000064774582 569626720 /nfs/dbraw/zinc/62/67/20/569626720.db2.gz VPVBVWJQNQSAQP-UHFFFAOYSA-N 0 2 451.552 4.132 50 0 JIAALN CC(C)C(=O)Nc1ccccc1-c1nnc(S[C@H](C)C(=O)Nc2ccccc2F)[nH]c1=O ZINC000064774610 569626860 /nfs/dbraw/zinc/62/68/60/569626860.db2.gz XZMQNZOGFFCJDW-CYBMUJFWSA-N 0 2 455.515 4.097 50 0 JIAALN CC(=O)Nc1c(C)cccc1-c1nnc(SCC(=O)Nc2ccc(Br)cc2)[nH]c1=O ZINC000064774845 569627082 /nfs/dbraw/zinc/62/70/82/569627082.db2.gz LZUJXSOGCCYSOT-UHFFFAOYSA-N 0 2 488.367 4.004 50 0 JIAALN CC(=O)Nc1ccc(C)cc1-c1nnc(SCC(=O)Nc2c(C)cc(C)cc2C)[nH]c1=O ZINC000064774913 569627199 /nfs/dbraw/zinc/62/71/99/569627199.db2.gz FPQYIARPOPIMSM-UHFFFAOYSA-N 0 2 451.552 4.167 50 0 JIAALN CSc1ccccc1NC(=O)[C@H](C)OC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1 ZINC000033746482 569633401 /nfs/dbraw/zinc/63/34/01/569633401.db2.gz JSSVTGULVXPIKJ-AWEZNQCLSA-N 0 2 476.601 4.455 50 0 JIAALN Cc1ccc2nc(NS(=O)(=O)c3ccc4onc(C(=O)N5CCCCC5)c4c3)sc2c1 ZINC000065115333 569665456 /nfs/dbraw/zinc/66/54/56/569665456.db2.gz USQGOPWOVSJLDS-UHFFFAOYSA-N 0 2 456.549 4.173 50 0 JIAALN O=C(COC(=O)c1ccccc1NS(=O)(=O)c1cccs1)N1CCC(Cc2ccccc2)CC1 ZINC000035327957 569680928 /nfs/dbraw/zinc/68/09/28/569680928.db2.gz AWJRCMSFOKHYHH-UHFFFAOYSA-N 0 2 498.626 4.187 50 0 JIAALN CCC(=O)Nc1ccccc1-c1nnc(SCC(=O)Nc2cc(Cl)ccc2C)[nH]c1=O ZINC000035378056 569685778 /nfs/dbraw/zinc/68/57/78/569685778.db2.gz ZQEPWUXXNFKDRU-UHFFFAOYSA-N 0 2 457.943 4.285 50 0 JIAALN COC(=O)C[C@H](c1ccc(C(=O)OC)cc1)c1c(O)cc(=O)c2c(O)cc(-c3ccccc3)oc1-2 ZINC000096115323 569734197 /nfs/dbraw/zinc/73/41/97/569734197.db2.gz NMHRLYPUHNLEGG-GOSISDBHSA-N 0 2 474.465 4.353 50 0 biogenic JIAALN COC(=O)C[C@H](c1ccc(C(=O)OC)cc1)c1c(=O)cc(O)c2c(O)cc(-c3ccccc3)oc1-2 ZINC000096115323 569734199 /nfs/dbraw/zinc/73/41/99/569734199.db2.gz NMHRLYPUHNLEGG-GOSISDBHSA-N 0 2 474.465 4.353 50 0 biogenic JIAALN COC(=O)C[C@@H](c1ccc(C(=O)OC)cc1)c1c(O)cc(=O)c2c(O)cc(-c3ccccc3)oc1-2 ZINC000096115322 569734318 /nfs/dbraw/zinc/73/43/18/569734318.db2.gz NMHRLYPUHNLEGG-SFHVURJKSA-N 0 2 474.465 4.353 50 0 biogenic JIAALN COC(=O)C[C@@H](c1ccc(C(=O)OC)cc1)c1c(=O)cc(O)c2c(O)cc(-c3ccccc3)oc1-2 ZINC000096115322 569734319 /nfs/dbraw/zinc/73/43/19/569734319.db2.gz NMHRLYPUHNLEGG-SFHVURJKSA-N 0 2 474.465 4.353 50 0 biogenic JIAALN COC(=O)C[C@@H](c1ccc2c(c1)OCO2)c1c(O)ccc2c(=O)c(-c3ccc(O)cc3)coc21 ZINC000096115366 569734522 /nfs/dbraw/zinc/73/45/22/569734522.db2.gz RFJHHZKIXDNIHQ-SFHVURJKSA-N 0 2 460.438 4.295 50 0 biogenic JIAALN Cc1nn(-c2ccccc2)c(C)c1NS(=O)(=O)c1ccc(OS(=O)(=O)c2ccc(C)cc2)cc1 ZINC000036397466 569775120 /nfs/dbraw/zinc/77/51/20/569775120.db2.gz HCEKILMOQKKQOL-UHFFFAOYSA-N 0 2 497.598 4.366 50 0 JIAALN Cc1[nH]n(-c2nc(-c3ccc(F)cc3)cs2)c(=O)c1CCC(=O)N1CCN(c2ccccc2)CC1 ZINC000101833049 569805657 /nfs/dbraw/zinc/80/56/57/569805657.db2.gz NBXZAXDCLAYLDP-UHFFFAOYSA-N 0 2 491.592 4.430 50 0 JIAALN O=C(C[C@]1(O)C(=O)N(Cc2cccc(I)c2)c2ccccc21)c1ccccc1 ZINC000001320519 194084073 /nfs/dbraw/zinc/08/40/73/194084073.db2.gz ZWAUHVRUTPXVMD-HSZRJFAPSA-N 0 2 483.305 4.299 50 0 JIAALN Cc1nc2ccccc2c2c1C(=O)N(c1ccc(C(=O)OCC(=O)c3ccccc3)cc1)C2=O ZINC000001321780 194085205 /nfs/dbraw/zinc/08/52/05/194085205.db2.gz SSMKSERRFYTKST-UHFFFAOYSA-N 0 2 450.450 4.384 50 0 JIAALN O=S(=O)(Nc1cccc(-c2cn3cc(I)ccc3n2)c1)c1cccs1 ZINC000001393546 194114527 /nfs/dbraw/zinc/11/45/27/194114527.db2.gz QDILYNIUGURROW-UHFFFAOYSA-N 0 2 481.340 4.468 50 0 JIAALN CCOc1cc2[nH]c(=S)n(CCCC(=O)N3CCc4ccccc4C3)c(=O)c2cc1OCC ZINC000003010275 194203969 /nfs/dbraw/zinc/20/39/69/194203969.db2.gz NIGKGTAPPJQPJZ-UHFFFAOYSA-N 0 2 467.591 4.222 50 0 JIAALN O=C(COC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1)Nc1ccccc1Br ZINC000003240999 194248557 /nfs/dbraw/zinc/24/85/57/194248557.db2.gz HYWIJRSRJNLSAZ-UHFFFAOYSA-N 0 2 495.376 4.107 50 0 JIAALN O=C(NCc1ccccc1)c1cc(C(=O)c2cc(Cl)ccc2O)cn(Cc2ccccc2)c1=O ZINC000003256426 194253492 /nfs/dbraw/zinc/25/34/92/194253492.db2.gz BLNVTRUCCCLLNE-UHFFFAOYSA-N 0 2 472.928 4.417 50 0 aggregator JIAALN C[C@@H](OC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1)C(=O)N[C@H]1CCCc2ccccc21 ZINC000003310614 194276422 /nfs/dbraw/zinc/27/64/22/194276422.db2.gz XGPMUSXENIJCHG-IERDGZPVSA-N 0 2 484.599 4.288 50 0 JIAALN CCc1ccccc1N(CC(=O)N1CCN(c2ccccc2F)CC1)S(=O)(=O)c1ccc(C)cc1 ZINC000009680418 194887632 /nfs/dbraw/zinc/88/76/32/194887632.db2.gz LXBCUPXIQBFZHM-UHFFFAOYSA-N 0 2 495.620 4.241 50 0 JIAALN C[C@]1(CCc2ccccc2)NC(=O)N(NC(=O)c2ccc(-c3nc4ccccc4s3)o2)C1=O ZINC000009949422 195032428 /nfs/dbraw/zinc/03/24/28/195032428.db2.gz BBSIGLMZPNWQAN-XMMPIXPASA-N 0 2 460.515 4.144 50 0 JIAALN CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccc(OC)cc4)c3[C@@H]2c2ccccn2)cc1 ZINC000020855091 195231861 /nfs/dbraw/zinc/23/18/61/195231861.db2.gz UPFMWSPQHYGJOM-DEOSSOPVSA-N 0 2 454.486 4.407 50 0 JIAALN CC(=O)Nc1ccc(C)cc1-c1nnc(SCC(=O)Nc2cccc(C(F)(F)F)c2)[nH]c1=O ZINC000021882697 519713249 /nfs/dbraw/zinc/71/32/49/519713249.db2.gz ZMGSZPFYKWDIRJ-UHFFFAOYSA-N 0 2 477.468 4.261 50 0 JIAALN CC(=O)Nc1ccc(C)cc1-c1nnc(S[C@H](C)C(=O)Nc2cccc(C)c2C)[nH]c1=O ZINC000021882662 519713705 /nfs/dbraw/zinc/71/37/05/519713705.db2.gz HFUVHQYWGLYVSH-OAHLLOKOSA-N 0 2 451.552 4.247 50 0 JIAALN CC(C)c1ccc(S(=O)(=O)Nc2ccc(N3CCN(c4cccc[nH+]4)CC3)c(C(=O)[O-])c2)cc1 ZINC000033253030 519838766 /nfs/dbraw/zinc/83/87/66/519838766.db2.gz ONNURLSIVKZNMV-UHFFFAOYSA-N 0 2 480.590 4.031 50 0 JIAALN CCOC(=O)N1CCN([C@@H](c2ccc(Cl)c(Cl)c2)C2Sc3nc(CC)nn3C2=O)CC1 ZINC000016690246 520962531 /nfs/dbraw/zinc/96/25/31/520962531.db2.gz LHDQIZAZPHHSCA-INIZCTEOSA-N 0 2 484.409 4.229 50 0 JIAALN CCC(=O)Nc1c(C)noc1/C=C/c1ccc(S(=O)(=O)Nc2ccc(C(=O)OC)cc2)s1 ZINC000033306578 521193821 /nfs/dbraw/zinc/19/38/21/521193821.db2.gz IDZJKKAWKROAQJ-PKNBQFBNSA-N 0 2 475.548 4.151 50 0 JIAALN CCC(=O)Nc1ccc(C)cc1-c1nnc(SCC(=O)Nc2ccc(C)cc2C)[nH]c1=O ZINC000021882740 521201488 /nfs/dbraw/zinc/20/14/88/521201488.db2.gz IHPKULZAZWWATC-UHFFFAOYSA-N 0 2 451.552 4.249 50 0 JIAALN COC(=O)c1ccccc1NS(=O)(=O)c1cc(OCC(=O)NC2CCCCC2)c(C)cc1Cl ZINC000016320097 522285004 /nfs/dbraw/zinc/28/50/04/522285004.db2.gz UICPMYUZYFEGMW-UHFFFAOYSA-N 0 2 494.997 4.064 50 0 JIAALN COc1cc(Cc2nc(-c3ccc(NS(=O)(=O)c4cccs4)cc3)no2)cc(OC)c1 ZINC000033122924 522506620 /nfs/dbraw/zinc/50/66/20/522506620.db2.gz HDHVELGUSBUHMK-UHFFFAOYSA-N 0 2 457.533 4.207 50 0 JIAALN CCc1nc2sc([C@@H](c3ccccc3F)N3CC[NH+](Cc4ccccc4)CC3)c([O-])n2n1 ZINC000022854704 522536323 /nfs/dbraw/zinc/53/63/23/522536323.db2.gz MKYRERCWHBLNGM-OAQYLSRUSA-N 0 2 451.571 4.105 50 0 JIAALN Cc1cccc(NC(=O)C2=C(C)NC(=O)N[C@@H]2c2cc(Cl)c(O)c(Br)c2)c1 ZINC000016448320 524580662 /nfs/dbraw/zinc/58/06/62/524580662.db2.gz KVULVPAZYKIWID-MRXNPFEDSA-N 0 2 450.720 4.383 50 0 JIAALN Cc1c2cc(C)c(C)c(S(=O)(=O)Nc3ccc(C)c(F)c3)c2oc1C(=O)N1CCOCC1 ZINC000065010842 525942588 /nfs/dbraw/zinc/94/25/88/525942588.db2.gz BCFXUGGLAJZWBR-UHFFFAOYSA-N 0 2 460.527 4.079 50 0 JIAALN Cc1ccc2c(c1)sc1nc(C)c(S(=O)(=O)Nc3ccc(Br)c(C)c3)c(=O)n21 ZINC000021663173 526219754 /nfs/dbraw/zinc/21/97/54/526219754.db2.gz FXKCXNKZKBTZOQ-UHFFFAOYSA-N 0 2 478.393 4.398 50 0 JIAALN O=C(c1ccccc1[N-]S(=O)(=O)c1ccc(F)cc1)N1CC[NH+](C/C=C\c2ccccc2)CC1 ZINC000033682730 526806735 /nfs/dbraw/zinc/80/67/35/526806735.db2.gz GLYZFTNXXDLLDQ-TWGQIWQCSA-N 0 2 479.577 4.098 50 0 JIAALN O=S(=O)(Nc1ccc2nnc(-c3cccc(Br)c3)n2n1)c1ccc(Cl)cc1 ZINC000033268210 527251870 /nfs/dbraw/zinc/25/18/70/527251870.db2.gz USFXDSPZYAXYFO-UHFFFAOYSA-N 0 2 464.732 4.008 50 0 JIAALN CCOc1ccc(/C=C/C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)cc1OC ZINC000000860637 553801579 /nfs/dbraw/zinc/80/15/79/553801579.db2.gz QZWTUPKLSRJNJV-VZUCSPMQSA-N 0 2 459.549 4.003 50 0 JIAALN CCOC(=O)[C@](Nc1cc(Cl)ccc1Cl)(NS(=O)(=O)c1ccccc1)C(F)(F)F ZINC000002050177 554010740 /nfs/dbraw/zinc/01/07/40/554010740.db2.gz NAEQXUZONGEGGY-INIZCTEOSA-N 0 2 471.284 4.206 50 0 JIAALN COc1ccc(CNC(=O)c2ccc3c(c2)[nH]c(=S)n(Cc2ccccc2OC)c3=O)cc1 ZINC000003051903 554424550 /nfs/dbraw/zinc/42/45/50/554424550.db2.gz BBGUKOLIJKOANS-UHFFFAOYSA-N 0 2 461.543 4.055 50 0 JIAALN COc1ccc(Cn2c(=O)c3ccc(C(=O)NCCc4ccc(Cl)cc4)cc3[nH]c2=S)cc1 ZINC000003632302 554468961 /nfs/dbraw/zinc/46/89/61/554468961.db2.gz BBAOMWSJJCZYCU-UHFFFAOYSA-N 0 2 479.989 4.368 50 0 biogenic JIAALN CCOc1ccc(NC(=O)c2ccc3c(c2)[nH]c(=S)n(Cc2ccc(OC)cc2)c3=O)cc1 ZINC000003632294 554469007 /nfs/dbraw/zinc/46/90/07/554469007.db2.gz OSWHLIVLPBOUCA-UHFFFAOYSA-N 0 2 461.543 4.393 50 0 JIAALN O=C(C[C@@H]1SC(N2CCCCC2)=NC1=O)Nc1ccc(C(=O)N[C@@H]2CCCc3ccccc32)cc1 ZINC000008755595 554657478 /nfs/dbraw/zinc/65/74/78/554657478.db2.gz IWSXVSOFRTWMPF-PKTZIBPZSA-N 0 2 490.629 4.307 50 0 JIAALN O=C(CC1SC(N2CCCCC2)=NC1=O)Nc1ccc(C(=O)N[C@@H]2CCCc3ccccc32)cc1 ZINC000008755595 554657482 /nfs/dbraw/zinc/65/74/82/554657482.db2.gz IWSXVSOFRTWMPF-PKTZIBPZSA-N 0 2 490.629 4.307 50 0 JIAALN O=C(C[C@H]1SC(N2CCCCC2)=NC1=O)Nc1cccc(C(=O)Nc2ccc(Cl)cc2)c1 ZINC000009218079 554986974 /nfs/dbraw/zinc/98/69/74/554986974.db2.gz AVRKSOYKHXITKM-LJQANCHMSA-N 0 2 470.982 4.405 50 0 JIAALN O=C(CC1SC(N2CCCCC2)=NC1=O)Nc1cccc(C(=O)Nc2ccc(Cl)cc2)c1 ZINC000009218079 554986976 /nfs/dbraw/zinc/98/69/76/554986976.db2.gz AVRKSOYKHXITKM-LJQANCHMSA-N 0 2 470.982 4.405 50 0 JIAALN COc1ccc(CN(C)c2nc3ccccc3nc2NS(=O)(=O)c2ccccc2)cc1OC ZINC000013139895 555336839 /nfs/dbraw/zinc/33/68/39/555336839.db2.gz DSMBYOCUMKOKHK-UHFFFAOYSA-N 0 2 464.547 4.084 50 0 JIAALN O=C(NN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O)c1csc(-c2cccs2)n1 ZINC000009548439 555344758 /nfs/dbraw/zinc/34/47/58/555344758.db2.gz MRAITBGLAYCLOS-UHFFFAOYSA-N 0 2 460.540 4.012 50 0 JIAALN CCc1ccc(NS(=O)(=O)c2ccc3[nH]cc(C(=O)N[C@H]4CCCC[C@H]4C)c(=O)c3c2)cc1 ZINC000009680075 555407352 /nfs/dbraw/zinc/40/73/52/555407352.db2.gz AVJSZJQBVBTSDI-ZHRRBRCNSA-N 0 2 467.591 4.200 50 0 JIAALN CCc1ccc(NS(=O)(=O)c2ccc3ncc(C(=O)N[C@H]4CCCC[C@H]4C)c(O)c3c2)cc1 ZINC000009680075 555407356 /nfs/dbraw/zinc/40/73/56/555407356.db2.gz AVJSZJQBVBTSDI-ZHRRBRCNSA-N 0 2 467.591 4.200 50 0 JIAALN COc1ccc(S(=O)(=O)Nc2nc3ccc(C(=O)Nc4cccc(C)n4)cc3s2)cc1 ZINC000013693159 555588015 /nfs/dbraw/zinc/58/80/15/555588015.db2.gz WRPTZEAGPHGQGK-UHFFFAOYSA-N 0 2 454.533 4.061 50 0 JIAALN O=C(C[C@@H]1SC(N2CCCCC2)=NC1=O)Nc1cccc(C(=O)NCCCCc2ccccc2)c1 ZINC000010216872 555649585 /nfs/dbraw/zinc/64/95/85/555649585.db2.gz GDNDFOOAPVDJMZ-QHCPKHFHSA-N 0 2 492.645 4.252 50 0 JIAALN O=C(CC1SC(N2CCCCC2)=NC1=O)Nc1cccc(C(=O)NCCCCc2ccccc2)c1 ZINC000010216872 555649588 /nfs/dbraw/zinc/64/95/88/555649588.db2.gz GDNDFOOAPVDJMZ-QHCPKHFHSA-N 0 2 492.645 4.252 50 0 JIAALN CCN(CC)C1=NC(=O)[C@H](CC(=O)Nc2cccc(C(=O)Nc3ccc(C)c(F)c3)c2)S1 ZINC000014240616 555741309 /nfs/dbraw/zinc/74/13/09/555741309.db2.gz UWHJZYRDXGTGOM-IBGZPJMESA-N 0 2 456.543 4.055 50 0 JIAALN CCN(CC)C1=NC(=O)C(CC(=O)Nc2cccc(C(=O)Nc3ccc(C)c(F)c3)c2)S1 ZINC000014240616 555741310 /nfs/dbraw/zinc/74/13/10/555741310.db2.gz UWHJZYRDXGTGOM-IBGZPJMESA-N 0 2 456.543 4.055 50 0 JIAALN CN1C(=O)N[C@H](c2cccc(C(F)(F)F)c2)C(=C(O)c2cccs2)[C@@]1(O)C(F)(F)F ZINC000012139935 555916515 /nfs/dbraw/zinc/91/65/15/555916515.db2.gz ZIBLQZQETGNFLE-WOSRLPQWSA-N 0 2 452.376 4.213 50 0 JIAALN Cc1ccc2nc(NC(=O)CSC3=Nc4ccc(Cl)cc4S(=O)(=O)N3)sc2c1 ZINC000012361084 555957430 /nfs/dbraw/zinc/95/74/30/555957430.db2.gz DQVNWNDVSCKXPB-UHFFFAOYSA-N 0 2 452.970 4.100 50 0 JIAALN CCc1nc2sc([C@@H](c3cccc(F)c3)N3CC[NH+](Cc4ccccc4)CC3)c([O-])n2n1 ZINC000022854708 555961188 /nfs/dbraw/zinc/96/11/88/555961188.db2.gz WEANACRNASVGKA-OAQYLSRUSA-N 0 2 451.571 4.105 50 0 JIAALN CCc1nc2sc([C@H](c3ccc(F)cc3)N3CC[NH+](Cc4ccccc4)CC3)c([O-])n2n1 ZINC000022854710 555961224 /nfs/dbraw/zinc/96/12/24/555961224.db2.gz GJXJWNYTDHXINY-NRFANRHFSA-N 0 2 451.571 4.105 50 0 JIAALN Cc1ccc(-n2ccnc2SCC(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)cc1C ZINC000012529332 555999040 /nfs/dbraw/zinc/99/90/40/555999040.db2.gz GZMYUZYIGAUSSB-UHFFFAOYSA-N 0 2 499.643 4.477 50 0 JIAALN O=C(Nc1ccc2nc(NS(=O)(=O)c3ccccc3)sc2c1)c1ccc2c(c1)OCO2 ZINC000015862087 556035153 /nfs/dbraw/zinc/03/51/53/556035153.db2.gz VOJLMGSYZUNNBW-UHFFFAOYSA-N 0 2 453.501 4.078 50 0 JIAALN Cc1nnc(N2C(=O)C(O)=C(S(=O)(=O)c3ccc(Cl)cc3)[C@@H]2c2ccc(Cl)cc2)s1 ZINC000024193007 556126068 /nfs/dbraw/zinc/12/60/68/556126068.db2.gz WRRXDLYXWBRCFN-HNNXBMFYSA-N 0 2 482.370 4.485 50 0 JIAALN O=c1nc(CN(Cc2nc3ccc(Cl)cc3n2CCO)Cc2ccccc2)[nH]c2ccsc21 ZINC000024528453 556134594 /nfs/dbraw/zinc/13/45/94/556134594.db2.gz GIDXLDKCPQJCPN-UHFFFAOYSA-N 0 2 479.993 4.182 50 0 JIAALN COc1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccc(C)c2)cc1OC ZINC000017208779 556241517 /nfs/dbraw/zinc/24/15/17/556241517.db2.gz FVPHCOFALWCXHA-UHFFFAOYSA-N 0 2 450.520 4.500 50 0 JIAALN CC(C)OC(=O)N[C@@H](Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1)C(Cl)(Cl)Cl ZINC000032704078 556472248 /nfs/dbraw/zinc/47/22/48/556472248.db2.gz QXFMMAGCUIKJDL-OAHLLOKOSA-N 0 2 481.789 4.125 50 0 JIAALN CC(=O)Nc1c(C)cc(C)cc1-c1nnc(S[C@@H](C)C(=O)Nc2cccc(C)c2)[nH]c1=O ZINC000064774525 569626575 /nfs/dbraw/zinc/62/65/75/569626575.db2.gz XNXNADTXYDNSGV-HNNXBMFYSA-N 0 2 451.552 4.247 50 0 JIAALN CCC(=O)Nc1ccccc1-c1nnc(S[C@H](CC)C(=O)Nc2ccc(F)cc2F)[nH]c1=O ZINC000064774722 569627006 /nfs/dbraw/zinc/62/70/06/569627006.db2.gz MWOAJUJGVLDVBX-QGZVFWFLSA-N 0 2 473.505 4.380 50 0 JIAALN COc1cc(OC)c(NS(=O)(=O)c2cc(-c3c(C)noc3C)ccc2OC)cc1Cl ZINC000064837350 569636915 /nfs/dbraw/zinc/63/69/15/569636915.db2.gz GTXOGNBFYNCFKI-UHFFFAOYSA-N 0 2 452.916 4.438 50 0 JIAALN CCCOc1cccc(-c2nnc(CCC(=O)N3CCC(Cc4ccccc4)CC3)c(=O)[nH]2)c1 ZINC000034765258 569658216 /nfs/dbraw/zinc/65/82/16/569658216.db2.gz NLEUNFOUDMIOSN-UHFFFAOYSA-N 0 2 460.578 4.447 50 0 JIAALN COc1ccc(Cl)cc1NS(=O)(=O)c1cc(-c2c(C)noc2NC(C)=O)ccc1OC ZINC000065116036 569666200 /nfs/dbraw/zinc/66/62/00/569666200.db2.gz YIUPCXSGDLWHFX-UHFFFAOYSA-N 0 2 465.915 4.080 50 0 JIAALN COc1cc(NS(=O)(=O)c2cc(-c3nc(C)c(C(=O)N4CCCC4)s3)cs2)cc(OC)c1 ZINC000065116871 569666777 /nfs/dbraw/zinc/66/67/77/569666777.db2.gz GTNCZTKAYSPITC-UHFFFAOYSA-N 0 2 493.632 4.234 50 0 JIAALN COc1cc([C@@H]2CC(=O)Oc3cc(O)c4c(=O)cc(-c5ccccc5)oc4c32)cc(OC)c1O ZINC000096114594 569733591 /nfs/dbraw/zinc/73/35/91/569733591.db2.gz QLIGKKFGBZNLDC-HNNXBMFYSA-N 0 2 460.438 4.329 50 0 biogenic JIAALN COc1ccc([C@H]2CC(c3ccccc3)=Nc3nc(NS(=O)(=O)c4ccc(C)cc4)nn32)cc1 ZINC000101006237 569779006 /nfs/dbraw/zinc/77/90/06/569779006.db2.gz NCQVLUMNQPQYQY-HSZRJFAPSA-N 0 2 473.558 4.452 50 0 JIAALN CCCCn1c(=O)[nH]c(O)c(C2=Nc3ccccc3S[C@H](c3ccc(OC)c(OC)c3)C2)c1=O ZINC000101495336 569800303 /nfs/dbraw/zinc/80/03/03/569800303.db2.gz HWAODVXVNQNONJ-NRFANRHFSA-N 0 2 481.574 4.417 50 0 JIAALN CCCCn1c(O)c(C2=Nc3ccccc3S[C@H](c3ccc(OC)c(OC)c3)C2)c(=O)[nH]c1=O ZINC000101495336 569800304 /nfs/dbraw/zinc/80/03/04/569800304.db2.gz HWAODVXVNQNONJ-NRFANRHFSA-N 0 2 481.574 4.417 50 0 JIAALN CCCCn1c(=O)[nH]c(O)c(C2=Nc3ccccc3S[C@@H](c3cc(OC)c(O)c(OC)c3)C2)c1=O ZINC000101766519 569804733 /nfs/dbraw/zinc/80/47/33/569804733.db2.gz JNZNGSYNPIAFEW-HXUWFJFHSA-N 0 2 497.573 4.123 50 0 JIAALN CCCCn1c(O)c(C2=Nc3ccccc3S[C@@H](c3cc(OC)c(O)c(OC)c3)C2)c(=O)[nH]c1=O ZINC000101766519 569804735 /nfs/dbraw/zinc/80/47/35/569804735.db2.gz JNZNGSYNPIAFEW-HXUWFJFHSA-N 0 2 497.573 4.123 50 0 JIAALN Cc1[nH]n(-c2nc(-c3ccccc3)cs2)c(=O)c1CCC(=O)N1CCN(c2ccccc2)CC1 ZINC000101832835 569805654 /nfs/dbraw/zinc/80/56/54/569805654.db2.gz KKYQLUWANKYLDN-UHFFFAOYSA-N 0 2 473.602 4.291 50 0 JIAALN CCOC(=O)[C@H](C(=O)CSc1nc(C(F)(F)F)nc2ccccc21)c1nc(C)cs1 ZINC000102161221 569810334 /nfs/dbraw/zinc/81/03/34/569810334.db2.gz YRPYLGSDDKULAM-CQSZACIVSA-N 0 2 455.483 4.422 50 0 JIAALN CCOC(=O)[C@@H](C(=O)CSc1nncn1-c1ccc(C)c(Cl)c1)c1nc(C)cs1 ZINC000103034947 569832249 /nfs/dbraw/zinc/83/22/49/569832249.db2.gz OXROTGGBGJCDRT-INIZCTEOSA-N 0 2 450.973 4.002 50 0 JIAALN OC(c1cccs1)=C1[C@@H](c2ccc(Br)cc2)NC(=S)N[C@@]1(O)C(F)(F)F ZINC000169294122 569868139 /nfs/dbraw/zinc/86/81/39/569868139.db2.gz FOHCEMWNWDBGGA-ZOWXZIJZSA-N 0 2 465.316 4.191 50 0 JIAALN COc1cccc([C@H]2CC(=O)Oc3cc(O)c4c(=O)cc(-c5ccc(OC)c(O)c5)oc4c32)c1 ZINC000217726303 569881281 /nfs/dbraw/zinc/88/12/81/569881281.db2.gz XKCVGUHBPYVZJP-MRXNPFEDSA-N 0 2 460.438 4.329 50 0 biogenic JIAALN COc1cc(-c2cc(=N[C@H](Cc3c[nH+]c[nH]3)C(=O)[O-])c3cc(Cl)c(C)cc3o2)ccc1O ZINC000238900007 570047430 /nfs/dbraw/zinc/04/74/30/570047430.db2.gz HPJMLMDISRNTQE-GOSISDBHSA-N 0 2 453.882 4.096 50 0 JIAALN COc1cc(-c2cc(=N[C@H](Cc3c[nH]c[nH+]3)C(=O)[O-])c3cc(Cl)c(C)cc3o2)ccc1O ZINC000238900007 570047432 /nfs/dbraw/zinc/04/74/32/570047432.db2.gz HPJMLMDISRNTQE-GOSISDBHSA-N 0 2 453.882 4.096 50 0 JIAALN Cc1cc(NS(=O)(=O)c2ccc(NC(=O)/C=C/c3c(F)cccc3Cl)cc2)nc(C)n1 ZINC000001113522 194028340 /nfs/dbraw/zinc/02/83/40/194028340.db2.gz HSVSROQDWSFDCX-ZHACJKMWSA-N 0 2 460.918 4.339 50 0 JIAALN CCOC(=O)c1ccc(-n2cc(C(=O)[C@H](Cc3ccc(Cl)cc3Cl)C(=O)OCC)nn2)cc1 ZINC000001403868 194115295 /nfs/dbraw/zinc/11/52/95/194115295.db2.gz SABIAJQQXQARDD-SFHVURJKSA-N 0 2 490.343 4.356 50 0 JIAALN CCOc1cc2[nH]c(=S)n(Cc3ccc(C(=O)N4CCCC4)cc3)c(=O)c2cc1OCC ZINC000003010216 194203575 /nfs/dbraw/zinc/20/35/75/194203575.db2.gz YMMFKNIVYXCKOX-UHFFFAOYSA-N 0 2 453.564 4.141 50 0 JIAALN O=S(=O)(Nc1nccs1)c1ccc(NS(=O)(=O)c2cc(Cl)ccc2Cl)cc1 ZINC000002989037 194196071 /nfs/dbraw/zinc/19/60/71/194196071.db2.gz PVMIDMRPYBSZLR-UHFFFAOYSA-N 0 2 464.377 4.052 50 0 JIAALN CCOC(=O)c1c(NS(=O)(=O)c2ccc(OC)c(Br)c2)sc2c1CCCC2 ZINC000003644914 194348309 /nfs/dbraw/zinc/34/83/09/194348309.db2.gz NMNQVNJIIOKZMK-UHFFFAOYSA-N 0 2 474.398 4.376 50 0 JIAALN CC(C)CCNC(=O)c1c[nH]c2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2c1=O ZINC000004647389 194393106 /nfs/dbraw/zinc/39/31/06/194393106.db2.gz POQSQLUFOKHCPX-UHFFFAOYSA-N 0 2 481.496 4.124 50 0 JIAALN CC(C)CCNC(=O)c1cnc2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2c1O ZINC000004647389 194393108 /nfs/dbraw/zinc/39/31/08/194393108.db2.gz POQSQLUFOKHCPX-UHFFFAOYSA-N 0 2 481.496 4.124 50 0 JIAALN CCOc1ccc([C@@H]2CCCN2C(=O)CCn2c(=O)c3ccc(Cl)cc3[nH]c2=S)cc1 ZINC000012794092 195134234 /nfs/dbraw/zinc/13/42/34/195134234.db2.gz IJYGTLILHOOVBQ-FQEVSTJZSA-N 0 2 457.983 4.491 50 0 JIAALN CCc1ccc(S(=O)(=O)Nc2ccc3c(c2)N(S(=O)(=O)c2cccs2)CCC3)s1 ZINC000021042885 195270946 /nfs/dbraw/zinc/27/09/46/195270946.db2.gz WHYFGXIRJIPLKC-UHFFFAOYSA-N 0 2 468.647 4.314 50 0 JIAALN CC[C@H](Sc1nnc(-c2cc(C)ccc2NC(C)=O)c(=O)[nH]1)C(=O)Nc1cccc(C)c1C ZINC000021151985 195283316 /nfs/dbraw/zinc/28/33/16/195283316.db2.gz REQJAMIXVBMLRC-FQEVSTJZSA-N 0 2 465.579 4.225 50 0 JIAALN CC(=O)Nc1c(C)cccc1-c1nnc(S[C@@H](C)C(=O)Nc2cccc(C)c2C)[nH]c1=O ZINC000044803249 519702024 /nfs/dbraw/zinc/70/20/24/519702024.db2.gz ZBEHHAGZWPEURT-HNNXBMFYSA-N 0 2 451.552 4.247 50 0 JIAALN CC(=O)Nc1c(C)cccc1-c1nnc(S[C@H](C)C(=O)Nc2ccc(Cl)cc2)[nH]c1=O ZINC000044803205 519702066 /nfs/dbraw/zinc/70/20/66/519702066.db2.gz XPKNXRNPRMTHRS-GFCCVEGCSA-N 0 2 457.943 4.284 50 0 JIAALN CCCNC(=O)c1ccc(-c2nc3cc(NS(=O)(=O)c4ccccc4F)ccc3n2C)cc1 ZINC000033277043 519898293 /nfs/dbraw/zinc/89/82/93/519898293.db2.gz WTLDZRKGSOGHNI-UHFFFAOYSA-N 0 2 466.538 4.320 50 0 JIAALN CCOc1ccc(OCC)c(NS(=O)(=O)c2c(C)n(C)c(C)c2C(=O)N2CCC(C)CC2)c1 ZINC000008608243 521170468 /nfs/dbraw/zinc/17/04/68/521170468.db2.gz UWNRKJVLLBVGHQ-UHFFFAOYSA-N 0 2 477.627 4.112 50 0 JIAALN CCC(=O)Nc1c(C)noc1/C=C/c1ccc(S(=O)(=O)Nc2ccc3c(c2)OCCO3)s1 ZINC000033306556 521195427 /nfs/dbraw/zinc/19/54/27/521195427.db2.gz YUWFWTFVZXUEPA-VMPITWQZSA-N 0 2 475.548 4.135 50 0 JIAALN CCC(=O)Nc1ccc(C)cc1-c1nnc(S[C@H](C)C(=O)Nc2ccccc2C)[nH]c1=O ZINC000021882717 521203287 /nfs/dbraw/zinc/20/32/87/521203287.db2.gz HZYKWMKOMBGBLB-OAHLLOKOSA-N 0 2 451.552 4.329 50 0 JIAALN COc1cc(NC(=O)c2ccccc2NS(=O)(=O)c2ccc(Cl)s2)cc(OC)c1 ZINC000006146381 522729052 /nfs/dbraw/zinc/72/90/52/522729052.db2.gz 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ZINC000015671494 555928691 /nfs/dbraw/zinc/92/86/91/555928691.db2.gz RUVYGUQXBANPBV-UHFFFAOYSA-N 0 2 473.602 4.204 50 0 JIAALN Cc1nc(-n2[nH]c(C)c(Cc3ccccc3)c2=O)sc1C(=O)N1CCN(c2ccccc2)CC1 ZINC000015671494 555928694 /nfs/dbraw/zinc/92/86/94/555928694.db2.gz RUVYGUQXBANPBV-UHFFFAOYSA-N 0 2 473.602 4.204 50 0 JIAALN COc1ccccc1NS(=O)(=O)c1cccc(NS(=O)(=O)c2ccc(C(F)(F)F)cc2)c1 ZINC000012541636 556015890 /nfs/dbraw/zinc/01/58/90/556015890.db2.gz SKWBEABSNUVSRD-UHFFFAOYSA-N 0 2 486.493 4.316 50 0 JIAALN Cc1nc2c(cnn2C(C)C)c(C)c1CCC(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC000012541741 556016248 /nfs/dbraw/zinc/01/62/48/556016248.db2.gz JRBOTKUZXFQIJV-UHFFFAOYSA-N 0 2 498.634 4.458 50 0 JIAALN CN(C)c1cccc(C(=O)Nc2ccc3nc(NS(=O)(=O)c4ccccc4)sc3c2)c1 ZINC000015862070 556034892 /nfs/dbraw/zinc/03/48/92/556034892.db2.gz NOTPGTRMCDKRLA-UHFFFAOYSA-N 0 2 452.561 4.415 50 0 JIAALN O=C(NC1CC1)c1cccc(NC(=O)c2cc(Br)cc(Br)c2O)c1 ZINC000012995138 556187465 /nfs/dbraw/zinc/18/74/65/556187465.db2.gz 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CCC(=O)Nc1ccc(C)cc1-c1nnc(S[C@@H](CC)C(=O)Nc2ccc(OC)cc2)[nH]c1=O ZINC000035377867 569685357 /nfs/dbraw/zinc/68/53/57/569685357.db2.gz CEULBCKLNWYSJJ-IBGZPJMESA-N 0 2 481.578 4.419 50 0 JIAALN COc1ccc(CC(=O)Nc2ccc(Cl)c(S(=O)(=O)Nc3ccccc3OC)c2)cc1 ZINC000089442133 569718347 /nfs/dbraw/zinc/71/83/47/569718347.db2.gz ZWUQATUHZNZTKF-UHFFFAOYSA-N 0 2 460.939 4.339 50 0 JIAALN Cc1cc(S(=O)(=O)Nc2cccc(NS(=O)(=O)c3ccc(Cl)c(C)c3)n2)ccc1Cl ZINC000095946292 569731077 /nfs/dbraw/zinc/73/10/77/569731077.db2.gz PZBQEKJVQWOOGQ-UHFFFAOYSA-N 0 2 486.402 4.607 50 0 JIAALN O=C(C[C@@H](c1ccccc1)c1c(O)cc(=O)c2c(O)cc(-c3ccccc3)oc1-2)N1CCOCC1 ZINC000096114168 569733234 /nfs/dbraw/zinc/73/32/34/569733234.db2.gz HKINTJMYLSJRRE-FQEVSTJZSA-N 0 2 471.509 4.252 50 0 biogenic JIAALN O=C(C[C@@H](c1ccccc1)c1c(=O)cc(O)c2c(O)cc(-c3ccccc3)oc1-2)N1CCOCC1 ZINC000096114168 569733235 /nfs/dbraw/zinc/73/32/35/569733235.db2.gz HKINTJMYLSJRRE-FQEVSTJZSA-N 0 2 471.509 4.252 50 0 biogenic JIAALN COc1cc([C@@H]2CC(=O)Oc3cc(O)c4c(=O)c(-c5ccc(O)cc5)coc4c32)cc(OC)c1OC ZINC000096115844 569734818 /nfs/dbraw/zinc/73/48/18/569734818.db2.gz VFFKJRZUWBYCQG-INIZCTEOSA-N 0 2 490.464 4.338 50 0 biogenic JIAALN CCCCn1c(=O)[nH]c(O)c(C2=Nc3ccccc3S[C@H](c3ccc(OC)c(O)c3)C2)c1=O ZINC000101766539 569804656 /nfs/dbraw/zinc/80/46/56/569804656.db2.gz BHIWYCOMVJMATG-FQEVSTJZSA-N 0 2 467.547 4.114 50 0 JIAALN CCCCn1c(O)c(C2=Nc3ccccc3S[C@H](c3ccc(OC)c(O)c3)C2)c(=O)[nH]c1=O ZINC000101766539 569804657 /nfs/dbraw/zinc/80/46/57/569804657.db2.gz BHIWYCOMVJMATG-FQEVSTJZSA-N 0 2 467.547 4.114 50 0 JIAALN CCc1nn2c(nc(CSc3nc4ccc(NC(=O)C5CCCCC5)cc4s3)cc2=O)[nH]1 ZINC000102621446 569814690 /nfs/dbraw/zinc/81/46/90/569814690.db2.gz RYTQUVCSXLDGQH-UHFFFAOYSA-N 0 2 468.608 4.401 50 0 JIAALN O=C1NN(c2ccc(Br)cc2)C(=O)/C1=C/c1ccc(-c2cccc([N+](=O)[O-])c2)o1 ZINC000001213783 194072016 /nfs/dbraw/zinc/07/20/16/194072016.db2.gz OYFFXKVLLSVZJH-GZTJUZNOSA-N 0 2 454.236 4.079 50 0 JIAALN COc1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(NC(C)=O)cc2)c(OC)c1 ZINC000002355949 194160220 /nfs/dbraw/zinc/16/02/20/194160220.db2.gz UCINJBURKSRJGR-UHFFFAOYSA-N 0 2 493.545 4.150 50 0 JIAALN O=C(COC(=O)c1ccccc1NS(=O)(=O)c1cccs1)Nc1nc(-c2ccccc2)cs1 ZINC000003222117 194242982 /nfs/dbraw/zinc/24/29/82/194242982.db2.gz LBTLFEVJSASGKB-UHFFFAOYSA-N 0 2 499.595 4.468 50 0 JIAALN O=C(COC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1)Nc1ccc(N2CCCCC2)cc1 ZINC000003434954 194323671 /nfs/dbraw/zinc/32/36/71/194323671.db2.gz OCVLRWCSHGFZCY-UHFFFAOYSA-N 0 2 499.614 4.335 50 0 JIAALN COc1ccc2[nH]cc(CCNC(c3ccccc3)=C3C(=O)NC(=O)N(c4ccc(C)cc4)C3=O)c2c1 ZINC000003767851 194360326 /nfs/dbraw/zinc/36/03/26/194360326.db2.gz SBFRVWRHWJAIGJ-OCEACIFDSA-N 0 2 494.551 4.311 50 0 JIAALN CCOc1cc(C[NH2+]c2ccc(N3CCOCC3)c(C(=O)[O-])c2)cc(Br)c1OCC ZINC000009892683 195016588 /nfs/dbraw/zinc/01/65/88/195016588.db2.gz WRPBCULDPVMFQB-UHFFFAOYSA-N 0 2 479.371 4.393 50 0 JIAALN O=C(C[C@@H]1SC(N2CCCCC2)=NC1=O)Nc1cccc(C(=O)Nc2nc3c(s2)CCCC3)c1 ZINC000009909492 195020625 /nfs/dbraw/zinc/02/06/25/195020625.db2.gz AMYAKXADIKDGIM-IBGZPJMESA-N 0 2 497.646 4.087 50 0 JIAALN O=C(CC1SC(N2CCCCC2)=NC1=O)Nc1cccc(C(=O)Nc2nc3c(s2)CCCC3)c1 ZINC000009909492 195020628 /nfs/dbraw/zinc/02/06/28/195020628.db2.gz AMYAKXADIKDGIM-IBGZPJMESA-N 0 2 497.646 4.087 50 0 JIAALN C[C@@H](Oc1ccc(Br)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC000012733111 195099342 /nfs/dbraw/zinc/09/93/42/195099342.db2.gz FVYKMKPDLWXXRZ-GFCCVEGCSA-N 0 2 482.381 4.112 50 0 JIAALN O=S(=O)(Nc1ccccc1-c1nnnn1C1CC1)c1cc(Br)ccc1Br ZINC000012812923 195145369 /nfs/dbraw/zinc/14/53/69/195145369.db2.gz CQEVVQJVUOZDDF-UHFFFAOYSA-N 0 2 499.188 4.001 50 0 JIAALN CC(C)NC(=O)c1ccc(-c2nc3cc(NS(=O)(=O)c4ccc(F)cc4F)ccc3n2C)cc1 ZINC000033277062 519716720 /nfs/dbraw/zinc/71/67/20/519716720.db2.gz BUDFQUKQKZXBNT-UHFFFAOYSA-N 0 2 484.528 4.458 50 0 JIAALN CCC(=O)Nc1ccc(C)cc1-c1nnc(S[C@H](CC)C(=O)Nc2cccc(OC)c2)[nH]c1=O ZINC000021882702 521204988 /nfs/dbraw/zinc/20/49/88/521204988.db2.gz KFXSAOLNNKPMEF-LJQANCHMSA-N 0 2 481.578 4.419 50 0 JIAALN CCC(=O)Nc1ccccc1-c1nnc(SCC(=O)Nc2cccc3ccccc32)[nH]c1=O ZINC000045900369 521227828 /nfs/dbraw/zinc/22/78/28/521227828.db2.gz HUVOTGMCCQPDQO-UHFFFAOYSA-N 0 2 459.531 4.064 50 0 JIAALN COC(=O)c1ccc(NS(=O)(=O)c2c3oc(C(=O)N4CCCC4)c(C)c3cc(C)c2C)cc1 ZINC000065010553 522131164 /nfs/dbraw/zinc/13/11/64/522131164.db2.gz KVTGGVFEBGDXJR-UHFFFAOYSA-N 0 2 470.547 4.181 50 0 JIAALN CC[C@@H](Sc1nnc(-c2cc(C)ccc2NC(C)=O)c(=O)[nH]1)C(=O)Nc1cc(F)ccc1F ZINC000021882672 523086725 /nfs/dbraw/zinc/08/67/25/523086725.db2.gz TVCBLGAHXUXQJB-GOSISDBHSA-N 0 2 473.505 4.299 50 0 JIAALN COc1ccc(Cl)cc1NS(=O)(=O)c1cc2c(cc1Br)C[C@H](C)N2C(C)=O ZINC000040450696 524246567 /nfs/dbraw/zinc/24/65/67/524246567.db2.gz DDKVRLODEZWEOB-JTQLQIEISA-N 0 2 473.776 4.209 50 0 JIAALN COc1ccc(NS(=O)(=O)c2c(C)nn(-c3ccc(-c4ccc(C)cc4)nn3)c2C)cc1OC ZINC000033308092 524682823 /nfs/dbraw/zinc/68/28/23/524682823.db2.gz UKUKVMFHKDZIHA-UHFFFAOYSA-N 0 2 479.562 4.073 50 0 JIAALN Cc1ccc(S(=O)(=O)c2nc(-c3ccccc3)[nH]c2SCC(=O)NCCC(C)C)cc1 ZINC000012252526 525633206 /nfs/dbraw/zinc/63/32/06/525633206.db2.gz TVENMXRIMAEADJ-UHFFFAOYSA-N 0 2 457.621 4.472 50 0 JIAALN Cc1ccc(S(=O)(=O)c2[nH]c(-c3ccccc3)nc2SCC(=O)NCCC(C)C)cc1 ZINC000012252526 525633213 /nfs/dbraw/zinc/63/32/13/525633213.db2.gz TVENMXRIMAEADJ-UHFFFAOYSA-N 0 2 457.621 4.472 50 0 JIAALN COc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(-c4ccccc4)cc3)cc2)ncn1 ZINC000000945495 553879336 /nfs/dbraw/zinc/87/93/36/553879336.db2.gz UQVMXHOHQRIUCG-UHFFFAOYSA-N 0 2 460.515 4.205 50 0 JIAALN COc1ccc2nc(NS(=O)(=O)c3ccccc3)c(Nc3cc(OC)c(OC)c(OC)c3)nc2c1 ZINC000002879125 554400610 /nfs/dbraw/zinc/40/06/10/554400610.db2.gz SEISEJRIIOZWJX-UHFFFAOYSA-N 0 2 496.545 4.209 50 0 JIAALN C[C@@H](CCc1ccccc1)NC(=O)c1ccc(Cn2c(=O)c3cc4c(cc3[nH]c2=S)OCO4)cc1 ZINC000002975394 554415389 /nfs/dbraw/zinc/41/53/89/554415389.db2.gz WADIYRPBMJGZNY-KRWDZBQOSA-N 0 2 487.581 4.213 50 0 JIAALN O=C(C[C@H]1SC(N2CCCCC2)=NC1=O)Nc1ccc(C(=O)N[C@@H]2CCCc3ccccc32)cc1 ZINC000008755585 554657401 /nfs/dbraw/zinc/65/74/01/554657401.db2.gz IWSXVSOFRTWMPF-DHIUTWEWSA-N 0 2 490.629 4.307 50 0 JIAALN O=C(CC1SC(N2CCCCC2)=NC1=O)Nc1ccc(C(=O)N[C@@H]2CCCc3ccccc32)cc1 ZINC000008755585 554657402 /nfs/dbraw/zinc/65/74/02/554657402.db2.gz IWSXVSOFRTWMPF-DHIUTWEWSA-N 0 2 490.629 4.307 50 0 JIAALN C[C@@H]1CCCCN1S(=O)(=O)c1ccc(NC(=O)c2cc(-c3cc(Cl)ccc3O)n[nH]2)cc1 ZINC000009124140 554915048 /nfs/dbraw/zinc/91/50/48/554915048.db2.gz RXVSMKQZPQLTFE-CQSZACIVSA-N 0 2 474.970 4.251 50 0 JIAALN CN(C[C@H]1COc2ccccc2O1)C(=O)c1ccc(NS(=O)(=O)c2ccc(Cl)s2)cc1 ZINC000009465383 555239631 /nfs/dbraw/zinc/23/96/31/555239631.db2.gz NDPOIZGUJFSQEM-INIZCTEOSA-N 0 2 478.979 4.114 50 0 JIAALN O=C(C[C@H]1SC(N2CCCC2)=NC1=O)Nc1ccc(C(=O)N2CC=C(c3ccccc3)CC2)cc1 ZINC000009499422 555284106 /nfs/dbraw/zinc/28/41/06/555284106.db2.gz NRRCSGQLPDSMPZ-HSZRJFAPSA-N 0 2 488.613 4.039 50 0 JIAALN O=C(CC1SC(N2CCCC2)=NC1=O)Nc1ccc(C(=O)N2CC=C(c3ccccc3)CC2)cc1 ZINC000009499422 555284109 /nfs/dbraw/zinc/28/41/09/555284109.db2.gz NRRCSGQLPDSMPZ-HSZRJFAPSA-N 0 2 488.613 4.039 50 0 JIAALN CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=O)c4ccc(-c5ccccc5)cc4)CC3)cc21 ZINC000013178893 555369161 /nfs/dbraw/zinc/36/91/61/555369161.db2.gz LGLYEXVYFHEEFM-UHFFFAOYSA-N 0 2 499.542 4.488 50 0 JIAALN CCCCN(CC)C(=O)c1cnc2ccc(S(=O)(=O)Nc3cccc(SC)c3)cc2c1O ZINC000009680189 555407715 /nfs/dbraw/zinc/40/77/15/555407715.db2.gz LVCOKDDANWPDIU-UHFFFAOYSA-N 0 2 473.620 4.313 50 0 JIAALN CCCCN(CC)C(=O)c1c[nH]c2ccc(S(=O)(=O)Nc3cccc(SC)c3)cc2c1=O ZINC000009680189 555407718 /nfs/dbraw/zinc/40/77/18/555407718.db2.gz LVCOKDDANWPDIU-UHFFFAOYSA-N 0 2 473.620 4.313 50 0 JIAALN O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1cc(C2CC2)nn1-c1ccccc1 ZINC000009715533 555447487 /nfs/dbraw/zinc/44/74/87/555447487.db2.gz FYPNITLNDSITJJ-UHFFFAOYSA-N 0 2 465.560 4.259 50 0 JIAALN Cc1ccc(S(=O)(=O)Nc2nc(CC(=O)Nc3ccc(Br)cc3)cs2)cc1 ZINC000009828584 555526468 /nfs/dbraw/zinc/52/64/68/555526468.db2.gz SOMRGNYLMFQNIA-UHFFFAOYSA-N 0 2 466.382 4.196 50 0 JIAALN COC(=O)c1ccc2c(c1)[nH]c(=S)n(Cc1ccc(C(=O)N[C@@H]3CCCC[C@H]3C)cc1)c2=O ZINC000010274445 555669909 /nfs/dbraw/zinc/66/99/09/555669909.db2.gz AKSLLWBSCXWJLN-FOIQADDNSA-N 0 2 465.575 4.202 50 0 JIAALN Cc1ccc(S(=O)(=O)c2nc(-c3ccccc3)[nH]c2SCC(=O)NCc2ccco2)cc1 ZINC000011695902 555802902 /nfs/dbraw/zinc/80/29/02/555802902.db2.gz QLFPVIZDMSPVOM-UHFFFAOYSA-N 0 2 467.572 4.219 50 0 JIAALN Cc1ccc(S(=O)(=O)c2[nH]c(-c3ccccc3)nc2SCC(=O)NCc2ccco2)cc1 ZINC000011695902 555802904 /nfs/dbraw/zinc/80/29/04/555802904.db2.gz QLFPVIZDMSPVOM-UHFFFAOYSA-N 0 2 467.572 4.219 50 0 JIAALN O=S(=O)(Nc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1)c1ccc(Br)s1 ZINC000020533722 555805543 /nfs/dbraw/zinc/80/55/43/555805543.db2.gz AYHLGODWYOKESF-UHFFFAOYSA-N 0 2 499.433 4.063 50 0 JIAALN COC(=O)c1c(=O)c2cc(Cl)ccc2[nH]c1SCC(=O)Nc1ccc(OC)c(OC)c1 ZINC000015731468 555974820 /nfs/dbraw/zinc/97/48/20/555974820.db2.gz OVEDCUMQROFIFF-UHFFFAOYSA-N 0 2 462.911 4.128 50 0 JIAALN COC(=O)c1ccc2c(c1)[nH]c(=S)n(Cc1ccc(C(=O)N[C@@H]3CCC[C@H](C)[C@@H]3C)cc1)c2=O ZINC000012414121 555977210 /nfs/dbraw/zinc/97/72/10/555977210.db2.gz ZBSDGVCWSUJXLC-CKJXQJPGSA-N 0 2 479.602 4.448 50 0 JIAALN COc1ccc(F)cc1S(=O)(=O)Nc1ccc2nc(C)n(-c3ccc(Cl)cc3)c(=O)c2c1 ZINC000023144025 556022852 /nfs/dbraw/zinc/02/28/52/556022852.db2.gz YVQLYBYYHGLERM-UHFFFAOYSA-N 0 2 473.913 4.296 50 0 JIAALN Cc1nnc(N2C(=O)C(O)=C(S(=O)(=O)c3ccc(Cl)cc3)[C@H]2c2ccc(Cl)cc2)s1 ZINC000024193008 556125995 /nfs/dbraw/zinc/12/59/95/556125995.db2.gz WRRXDLYXWBRCFN-OAHLLOKOSA-N 0 2 482.370 4.485 50 0 JIAALN COc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2cc(OC)cc(OC)c2)cc1 ZINC000017206919 556240622 /nfs/dbraw/zinc/24/06/22/556240622.db2.gz JTUIDIIYECLICT-UHFFFAOYSA-N 0 2 466.519 4.200 50 0 JIAALN O=C(COC(=O)c1nn(-c2ccccc2C(F)(F)F)cc1O)c1ccc(OC(F)F)cc1 ZINC000013098629 556297694 /nfs/dbraw/zinc/29/76/94/556297694.db2.gz WCZJHRZCUDQDNS-UHFFFAOYSA-N 0 2 456.323 4.238 50 0 JIAALN O=C(C[NH+]1CCC(NC(=O)c2c([O-])c(Cl)cc(Cl)c2Cl)CC1)Nc1ccccc1 ZINC000032914406 556538800 /nfs/dbraw/zinc/53/88/00/556538800.db2.gz GHVGGAPAUSGLQU-UHFFFAOYSA-N 0 2 456.757 4.185 50 0 JIAALN CCC(=O)Nc1ccccc1-c1nnc(SCC(=O)Nc2ccc(F)c(Cl)c2)[nH]c1=O ZINC000064774888 569627166 /nfs/dbraw/zinc/62/71/66/569627166.db2.gz BNGQDBAUTFVKPX-UHFFFAOYSA-N 0 2 461.906 4.116 50 0 JIAALN CC(=O)Nc1c(C)cccc1-c1nnc(SCC(=O)Nc2ccccc2C(C)C)[nH]c1=O ZINC000064774874 569627211 /nfs/dbraw/zinc/62/72/11/569627211.db2.gz CNRUXGXQOGBFSW-UHFFFAOYSA-N 0 2 451.552 4.365 50 0 JIAALN Cc1ccc(Cl)cc1NS(=O)(=O)c1cc(-c2nnc(C(=O)N3CCCCC3)o2)cs1 ZINC000065098912 569661987 /nfs/dbraw/zinc/66/19/87/569661987.db2.gz FLBVHZCZMWQFGR-UHFFFAOYSA-N 0 2 466.972 4.187 50 0 JIAALN CCOc1ccc2nc(NS(=O)(=O)c3ccc4onc(C(=O)N5CCCCC5)c4c3)sc2c1 ZINC000065115234 569665419 /nfs/dbraw/zinc/66/54/19/569665419.db2.gz ZENXSUCTNQOCQH-UHFFFAOYSA-N 0 2 486.575 4.263 50 0 JIAALN CC[C@@H](Sc1nnc(-c2ccccc2NC(C)=O)c(=O)[nH]1)C(=O)Nc1ccc(C)cc1C ZINC000035377921 569685532 /nfs/dbraw/zinc/68/55/32/569685532.db2.gz LRIOKUYORKZGMN-LJQANCHMSA-N 0 2 451.552 4.329 50 0 JIAALN COc1cc([C@H]2CC(=O)Oc3cc(O)c4c(=O)c(-c5ccc(O)cc5)coc4c32)cc(OC)c1O ZINC000096115444 569734449 /nfs/dbraw/zinc/73/44/49/569734449.db2.gz CTMOKCGVIRMDGP-OAHLLOKOSA-N 0 2 476.437 4.035 50 0 biogenic JIAALN Cc1ccc(N2C(=O)NC(=O)C(=C(NCc3ccco3)Nc3ccc(Cl)cc3)C2=O)c(C)c1 ZINC000101378217 569795214 /nfs/dbraw/zinc/79/52/14/569795214.db2.gz AICHHGPZPQBSKR-MRCUWXFGSA-N 0 2 464.909 4.246 50 0 JIAALN CCCCn1c(=O)[nH]c(O)c(C2=Nc3ccccc3S[C@H](c3ccc(OC)cc3OC)C2)c1=O ZINC000101495456 569800313 /nfs/dbraw/zinc/80/03/13/569800313.db2.gz STPQJDYTAQPRFO-NRFANRHFSA-N 0 2 481.574 4.417 50 0 JIAALN CCCCn1c(O)c(C2=Nc3ccccc3S[C@H](c3ccc(OC)cc3OC)C2)c(=O)[nH]c1=O ZINC000101495456 569800314 /nfs/dbraw/zinc/80/03/14/569800314.db2.gz STPQJDYTAQPRFO-NRFANRHFSA-N 0 2 481.574 4.417 50 0 JIAALN CCc1nn2c(nc(CSc3nc4ccc(NC(=O)C(CC)CC)cc4s3)cc2=O)[nH]1 ZINC000102621453 569814685 /nfs/dbraw/zinc/81/46/85/569814685.db2.gz YSMNJXPWHKNNRQ-UHFFFAOYSA-N 0 2 456.597 4.257 50 0 JIAALN CCOc1ccc(OCC)c(NS(=O)(=O)c2cc3c(cc2Br)C[C@H](C)N3C(C)=O)c1 ZINC000040450717 569828928 /nfs/dbraw/zinc/82/89/28/569828928.db2.gz XVYYTPNZOOXWEM-ZDUSSCGKSA-N 0 2 497.411 4.345 50 0 JIAALN CCCN1C(=O)C(c2[nH]c3ccccc3c2C)=C(c2c(CC)[nH]n(-c3ccccc3)c2=O)C1=O ZINC000103219656 569833866 /nfs/dbraw/zinc/83/38/66/569833866.db2.gz APDKLPXWALWUAV-NRFANRHFSA-N 0 2 454.530 4.438 50 0 JIAALN O=C1N[C@H](c2cc3ccccc3nc2Cl)C(=C(O)c2cccs2)[C@@](O)(C(F)(F)F)N1 ZINC000104084414 569840495 /nfs/dbraw/zinc/84/04/95/569840495.db2.gz IVOOQTBOQHTKOD-PMUMKWKESA-N 0 2 455.845 4.054 50 0 JIAALN COC(=O)c1ccc(C(c2c(C)[nH]n(-c3ccccc3)c2=O)c2c(C)[nH]n(-c3ccccc3)c2=O)cc1 ZINC000137138427 569864884 /nfs/dbraw/zinc/86/48/84/569864884.db2.gz CRMBURRPCNNJHS-UHFFFAOYSA-N 0 2 494.551 4.228 50 0 JIAALN COC(=O)c1ccc([C@@H]2CC(=O)Oc3cc(O)c4c(=O)cc(-c5ccc(OC)c(O)c5)oc4c32)cc1 ZINC000217792325 569881567 /nfs/dbraw/zinc/88/15/67/569881567.db2.gz ICXZYTIWQXBMPN-INIZCTEOSA-N 0 2 488.448 4.107 50 0 biogenic JIAALN COc1cc([C@H](CC(=O)Nc2ccc(F)cc2F)c2c(O)cc(C)oc2=O)cc(OC)c1OC ZINC000253471297 570099251 /nfs/dbraw/zinc/09/92/51/570099251.db2.gz OXBIVXLQONYCAE-HNNXBMFYSA-N 0 2 475.444 4.119 50 0 JIAALN COc1ccc(OC)c(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccc4ccccc4c3)cc2)c1 ZINC000001111224 194027509 /nfs/dbraw/zinc/02/75/09/194027509.db2.gz ZKCOXZDNVFXTSQ-UHFFFAOYSA-N 0 2 498.582 4.459 50 0 JIAALN Cc1cc(NS(=O)(=O)c2ccc(NC(=O)/C=C/c3ccc(Br)cc3)cc2)nc(C)n1 ZINC000001117248 194030577 /nfs/dbraw/zinc/03/05/77/194030577.db2.gz JPQMQFCUDVLIPY-LFYBBSHMSA-N 0 2 487.379 4.309 50 0 JIAALN CC(NCc1ccccc1Br)=C1C(=O)NC(=O)N(c2ccccc2C(F)(F)F)C1=O ZINC000001407468 194116123 /nfs/dbraw/zinc/11/61/23/194116123.db2.gz DVLQTUFBNDKSAU-LFIBNONCSA-N 0 2 482.256 4.115 50 0 JIAALN O=C([O-])[C@@H]1Cc2c3ccccc3[nH]c2[C@H](c2cc(Br)c(O)c(Br)c2)[NH2+]1 ZINC000001814607 194145383 /nfs/dbraw/zinc/14/53/83/194145383.db2.gz BQZNNKBCIMLNHM-GJZGRUSLSA-N 0 2 466.129 4.087 50 0 biogenic JIAALN O=C(OCc1ccc(Br)cc1)c1ccc(NS(=O)(=O)c2cccs2)cc1O ZINC000003254073 194252623 /nfs/dbraw/zinc/25/26/23/194252623.db2.gz VRASISBQJLNXPU-UHFFFAOYSA-N 0 2 468.350 4.374 50 0 JIAALN O=S(=O)(Nc1ccccc1)c1ccc(NS(=O)(=O)c2ccccc2C(F)(F)F)cc1 ZINC000012604678 195049838 /nfs/dbraw/zinc/04/98/38/195049838.db2.gz NNYXNSAUOKKWMX-UHFFFAOYSA-N 0 2 456.467 4.307 50 0 JIAALN CCOc1cc2[nH]c(=S)n(Cc3ccc(C(=O)NCc4cccnc4)cc3)c(=O)c2cc1OCC ZINC000020644613 195194365 /nfs/dbraw/zinc/19/43/65/195194365.db2.gz UVFKZGXGAKVQIX-UHFFFAOYSA-N 0 2 490.585 4.230 50 0 JIAALN Cc1noc(C)c1C[NH+]1CCN([C@@H](C(=O)[O-])c2c[nH]c3ccc(OCc4ccccc4)cc32)CC1 ZINC000020745928 195215046 /nfs/dbraw/zinc/21/50/46/195215046.db2.gz AHRMLXUXSDNUKF-AREMUKBSSA-N 0 2 474.561 4.295 50 0 JIAALN CC(=O)Nc1ccc(NS(=O)(=O)c2c(C)nn(-c3ccc(-c4ccc(C)c(C)c4)nn3)c2C)cc1 ZINC000033308195 519726991 /nfs/dbraw/zinc/72/69/91/519726991.db2.gz ILKPVBLLWQUNAJ-UHFFFAOYSA-N 0 2 490.589 4.322 50 0 JIAALN CCCCNC(=O)C1(c2ccc(NS(=O)(=O)c3ccc(Br)s3)cc2)CC1 ZINC000033115558 520605161 /nfs/dbraw/zinc/60/51/61/520605161.db2.gz MPUSEUZAPLPTPK-UHFFFAOYSA-N 0 2 457.415 4.259 50 0 JIAALN CCOc1ccc([C@@H](c2sc3nc(C)nn3c2[O-])N2CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000022627056 521230761 /nfs/dbraw/zinc/23/07/61/521230761.db2.gz SLFSTJCUKKQQQJ-QFIPXVFZSA-N 0 2 463.607 4.111 50 0 JIAALN COC(=O)c1scc(-c2ccc(C)cc2)c1S(=O)(=O)Nc1cc(OC)c(OC)c(OC)c1 ZINC000008605301 522436112 /nfs/dbraw/zinc/43/61/12/522436112.db2.gz LSTJELIFHPNUHP-UHFFFAOYSA-N 0 2 477.560 4.337 50 0 JIAALN Cc1ccc(NC(=O)C[NH+]2CCN(c3ccc(NC(=O)c4ccc(C)cc4)cc3C(=O)[O-])CC2)cc1 ZINC000033078698 525052060 /nfs/dbraw/zinc/05/20/60/525052060.db2.gz IYVVJPSPCOBWNZ-UHFFFAOYSA-N 0 2 486.572 4.015 50 0 JIAALN Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3cccc4c3O[C@H](C)[C@@H]4C)cc2)nc(C)n1 ZINC000009780997 525287647 /nfs/dbraw/zinc/28/76/47/525287647.db2.gz CACBXZZEENOSNO-LSDHHAIUSA-N 0 2 452.536 4.031 50 0 JIAALN O=C(c1ccc(NS(=O)(=O)c2cccs2)cc1)N1CCC[C@H]1c1nc2ccccc2[nH]1 ZINC000016307114 526701951 /nfs/dbraw/zinc/70/19/51/526701951.db2.gz RHAZMCUPQMBKPI-IBGZPJMESA-N 0 2 452.561 4.403 50 0 JIAALN Cc1cc(-c2nnc(SCC(=O)Nc3ccc(F)c(Cl)c3)n2-c2ccccc2)nn1C ZINC000000652995 553733738 /nfs/dbraw/zinc/73/37/38/553733738.db2.gz LIGSBNNFYWUYQM-UHFFFAOYSA-N 0 2 456.934 4.500 50 0 JIAALN Cc1ccc(C(C)C)c(OCC(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)nc(C)n3)cc2)c1 ZINC000000710183 553766184 /nfs/dbraw/zinc/76/61/84/553766184.db2.gz YQUXALRBIZNQDG-UHFFFAOYSA-N 0 2 468.579 4.344 50 0 JIAALN COc1cc([C@H]2[NH2+][C@@H](C(=O)[O-])CS2)cc(Br)c1OCc1ccccc1Cl ZINC000000718669 553770699 /nfs/dbraw/zinc/77/06/99/553770699.db2.gz OGGFPBVDAWYNRE-PBHICJAKSA-N 0 2 458.761 4.478 50 0 JIAALN O=C(NC[C@H]1CCCO1)c1nn2c(nc(-c3ccccc3)cc2C(F)(F)F)c1Br ZINC000000826544 553788373 /nfs/dbraw/zinc/78/83/73/553788373.db2.gz HKISHZLIERJGSB-GFCCVEGCSA-N 0 2 469.261 4.086 50 0 JIAALN COc1c(Cl)ccc(Cl)c1C(=O)Nc1ccc(S(=O)(=O)Nc2cc(C)nc(C)n2)cc1 ZINC000000943961 553878159 /nfs/dbraw/zinc/87/81/59/553878159.db2.gz NBEITTHIJOVTKV-UHFFFAOYSA-N 0 2 481.361 4.462 50 0 JIAALN O=C1NN(c2ccc(Br)cc2)C(=O)/C1=C\c1ccc(-c2ccc([N+](=O)[O-])cc2)o1 ZINC000001167912 553921526 /nfs/dbraw/zinc/92/15/26/553921526.db2.gz SUKOVVJQQVOGPI-BOPFTXTBSA-N 0 2 454.236 4.079 50 0 JIAALN O=C(CCCCCn1c(=O)c2cc3c(cc2[nH]c1=S)OCO3)NCc1ccccc1Cl ZINC000002974396 554414846 /nfs/dbraw/zinc/41/48/46/554414846.db2.gz CRCXLQSIYYFYSM-UHFFFAOYSA-N 0 2 459.955 4.318 50 0 JIAALN O=C(NCc1cccc(Cl)c1)c1ccc(Cn2c(=O)c3cc4c(cc3[nH]c2=S)OCO4)cc1 ZINC000002975416 554415775 /nfs/dbraw/zinc/41/57/75/554415775.db2.gz VRZAYFYZNSBTQO-UHFFFAOYSA-N 0 2 479.945 4.419 50 0 JIAALN CCCn1c(=O)c2ccc(C(=O)N3CCC(O)(c4cccc(C(F)(F)F)c4)CC3)cc2[nH]c1=S ZINC000003052006 554424836 /nfs/dbraw/zinc/42/48/36/554424836.db2.gz JEBOMOVVQDSMKQ-UHFFFAOYSA-N 0 2 491.535 4.238 50 0 JIAALN COc1ccc(Cn2c(=O)c3ccc(C(=O)NCc4ccccc4Cl)cc3[nH]c2=S)cc1 ZINC000003630337 554467631 /nfs/dbraw/zinc/46/76/31/554467631.db2.gz OKKFCHKHPXRVPQ-UHFFFAOYSA-N 0 2 465.962 4.326 50 0 JIAALN C[C@@H]1CCC[C@@H](C)N1C(=O)COC(=O)c1ccc(NS(=O)(=O)c2ccc(Cl)s2)cc1 ZINC000006132575 554505606 /nfs/dbraw/zinc/50/56/06/554505606.db2.gz QPOKVDZAYLNQFR-ZIAGYGMSSA-N 0 2 471.000 4.149 50 0 JIAALN COc1cc(NS(=O)(=O)c2cc(C(=O)Nc3cccc(C)c3)ccc2OC)cc(OC)c1 ZINC000009128949 554926317 /nfs/dbraw/zinc/92/63/17/554926317.db2.gz UDILJHLJNHTKAN-UHFFFAOYSA-N 0 2 456.520 4.074 50 0 JIAALN O=C(Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1cc(-c2cc(Cl)ccc2O)n[nH]1 ZINC000009243442 555018491 /nfs/dbraw/zinc/01/84/91/555018491.db2.gz NUQXTEYYJZQXGV-UHFFFAOYSA-N 0 2 474.970 4.253 50 0 JIAALN COc1ccc(NC(=O)c2cnn3c2N=C(c2c(O)cc(C)oc2=O)C[C@H]3c2cccc(F)c2)cc1 ZINC000009410348 555176456 /nfs/dbraw/zinc/17/64/56/555176456.db2.gz JDBOUAIHWJDQBS-NRFANRHFSA-N 0 2 488.475 4.364 50 0 JIAALN Cc1ccc(C(C)(C)C)cc1S(=O)(=O)Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1 ZINC000009468783 555249457 /nfs/dbraw/zinc/24/94/57/555249457.db2.gz JHILVSVDRQOUCA-UHFFFAOYSA-N 0 2 459.593 4.289 50 0 JIAALN Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NS(=O)(=O)c1c(F)cc(F)c(Cl)c1F ZINC000009490988 555267511 /nfs/dbraw/zinc/26/75/11/555267511.db2.gz HPWUWNJTIIFRIY-UHFFFAOYSA-N 0 2 482.933 4.041 50 0 JIAALN CCCCn1nc(NS(=O)(=O)c2ccc(NC(C)=O)cc2)c2cc3ccc(C)cc3nc21 ZINC000009510732 555300153 /nfs/dbraw/zinc/30/01/53/555300153.db2.gz LFTLIYKBOUAMAK-UHFFFAOYSA-N 0 2 451.552 4.452 50 0 JIAALN O=C(Nc1ccc(S(=O)(=O)Nc2cnc3ccccc3n2)cc1)c1ccccc1Br ZINC000013139611 555336579 /nfs/dbraw/zinc/33/65/79/555336579.db2.gz RJXOCWHUHBELGK-UHFFFAOYSA-N 0 2 483.347 4.445 50 0 JIAALN Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3cc(C4CC4)nn3-c3ccccc3)cc2)nc(C)n1 ZINC000009671690 555391714 /nfs/dbraw/zinc/39/17/14/555391714.db2.gz UGRLBCLZYZPHMN-UHFFFAOYSA-N 0 2 488.573 4.210 50 0 JIAALN CCCN(CCC)C(=O)c1cnc2ccc(S(=O)(=O)Nc3ccc(CC)cc3)cc2c1O ZINC000009680095 555407156 /nfs/dbraw/zinc/40/71/56/555407156.db2.gz DELUQUKTTNPGND-UHFFFAOYSA-N 0 2 455.580 4.154 50 0 JIAALN CCCN(CCC)C(=O)c1c[nH]c2ccc(S(=O)(=O)Nc3ccc(CC)cc3)cc2c1=O ZINC000009680095 555407158 /nfs/dbraw/zinc/40/71/58/555407158.db2.gz DELUQUKTTNPGND-UHFFFAOYSA-N 0 2 455.580 4.154 50 0 JIAALN COc1ccccc1CN(C)C(=O)Cc1ccc(NS(=O)(=O)c2ccc(Cl)cc2F)cc1 ZINC000009596625 555413076 /nfs/dbraw/zinc/41/30/76/555413076.db2.gz FXRQVKIDQFTIAD-UHFFFAOYSA-N 0 2 476.957 4.490 50 0 JIAALN O=C(Nc1cc(C(F)(F)F)ccc1Cl)[C@@H](Sc1n[nH]c(=O)[nH]c1=O)c1ccccc1 ZINC000013638198 555545875 /nfs/dbraw/zinc/54/58/75/555545875.db2.gz JVNSIHPIKIEJFI-ZDUSSCGKSA-N 0 2 456.833 4.427 50 0 JIAALN COc1ccc(S(=O)(=O)Nc2nc3ccc(C(=O)N4CCc5ccccc54)cc3s2)cc1 ZINC000013724945 555600040 /nfs/dbraw/zinc/60/00/40/555600040.db2.gz OLPFJRXNDHCCIY-UHFFFAOYSA-N 0 2 465.556 4.309 50 0 JIAALN COC(=O)c1ccc2c(c1)[nH]c(=S)n(Cc1ccc(C(=O)N[C@@H]3CCCC[C@@H]3C)cc1)c2=O ZINC000010274448 555670038 /nfs/dbraw/zinc/67/00/38/555670038.db2.gz AKSLLWBSCXWJLN-MGPUTAFESA-N 0 2 465.575 4.202 50 0 JIAALN CC1CCC(NC(=O)c2ccc3c(c2)[nH]c(=S)n(Cc2ccc4c(c2)OCO4)c3=O)CC1 ZINC000020644134 555846163 /nfs/dbraw/zinc/84/61/63/555846163.db2.gz HRJRNFNASKLYPF-UHFFFAOYSA-N 0 2 451.548 4.145 50 0 JIAALN COc1ccc(OC)c(NS(=O)(=O)c2cc(Br)ccc2Br)c1 ZINC000012042981 555895348 /nfs/dbraw/zinc/89/53/48/555895348.db2.gz WMCRRAYBBBTUQX-UHFFFAOYSA-N 0 2 451.136 4.030 50 0 JIAALN CC(=O)N1CCN([C@H](c2ccc(Cl)cc2Cl)C2Sc3nc(-c4ccco4)nn3C2=O)CC1 ZINC000022852554 555959860 /nfs/dbraw/zinc/95/98/60/555959860.db2.gz DRUZIUOPTBXFLV-QGZVFWFLSA-N 0 2 492.388 4.317 50 0 JIAALN COc1ccc(OC)c(S(=O)(=O)Nc2ccc3sc(NC(=O)c4ccccc4)nc3c2)c1 ZINC000015870175 556049652 /nfs/dbraw/zinc/04/96/52/556049652.db2.gz FSUKKCRNJLETJB-UHFFFAOYSA-N 0 2 469.544 4.367 50 0 JIAALN Cc1cccc(S(=O)(=O)Nc2nc3ccccc3nc2N2CCN(c3ccccc3F)CC2)c1 ZINC000015911214 556065161 /nfs/dbraw/zinc/06/51/61/556065161.db2.gz MEMUGNOXDIBTMN-UHFFFAOYSA-N 0 2 477.565 4.205 50 0 JIAALN CCN(CC)C1=NC(=O)[C@@H](CC(=O)Nc2cccc(C(=O)N3CC=C(c4ccccc4)CC3)c2)S1 ZINC000012980904 556174216 /nfs/dbraw/zinc/17/42/16/556174216.db2.gz LJNLPNCAOPDSGR-HSZRJFAPSA-N 0 2 490.629 4.285 50 0 JIAALN CCN(CC)C1=NC(=O)C(CC(=O)Nc2cccc(C(=O)N3CC=C(c4ccccc4)CC3)c2)S1 ZINC000012980904 556174221 /nfs/dbraw/zinc/17/42/21/556174221.db2.gz LJNLPNCAOPDSGR-HSZRJFAPSA-N 0 2 490.629 4.285 50 0 JIAALN CCN(CC)C1=NC(=O)[C@H](CC(=O)Nc2cccc(C(=O)N3CC=C(c4ccccc4)CC3)c2)S1 ZINC000012980907 556174252 /nfs/dbraw/zinc/17/42/52/556174252.db2.gz LJNLPNCAOPDSGR-QHCPKHFHSA-N 0 2 490.629 4.285 50 0 JIAALN CCN(CC)C1=NC(=O)C(CC(=O)Nc2cccc(C(=O)N3CC=C(c4ccccc4)CC3)c2)S1 ZINC000012980907 556174256 /nfs/dbraw/zinc/17/42/56/556174256.db2.gz LJNLPNCAOPDSGR-QHCPKHFHSA-N 0 2 490.629 4.285 50 0 JIAALN O=S(=O)(Nc1nc2ccccc2nc1N1CCN(c2cccc(Cl)c2)CC1)c1ccccc1 ZINC000013030231 556225087 /nfs/dbraw/zinc/22/50/87/556225087.db2.gz ZMSPAUJCDMZHEK-UHFFFAOYSA-N 0 2 479.993 4.411 50 0 JIAALN Cc1cc(NS(=O)(=O)c2ccc(NC(=O)COc3ccc(C(C)(C)C)cc3)cc2)nc(C)n1 ZINC000013072935 556272155 /nfs/dbraw/zinc/27/21/55/556272155.db2.gz LHHMZKJKVKAPHH-UHFFFAOYSA-N 0 2 468.579 4.209 50 0 JIAALN O=C([O-])c1cc(NS(=O)(=O)c2ccc(Cl)s2)ccc1N1CCC[C@H](C[NH+]2CCCC2)C1 ZINC000032962277 569602995 /nfs/dbraw/zinc/60/29/95/569602995.db2.gz VKERHHQDRWLHBO-OAHLLOKOSA-N 0 2 484.043 4.213 50 0 JIAALN CC(C)Cc1ccc(S(=O)(=O)Nc2ccc(N3CCN(c4cccc[nH+]4)CC3)cc2C(=O)[O-])cc1 ZINC000033007014 569615163 /nfs/dbraw/zinc/61/51/63/569615163.db2.gz BDYOLXKKTHWVPC-UHFFFAOYSA-N 0 2 494.617 4.106 50 0 JIAALN Cc1cc(C)c(NC(=O)CSc2nnc(-c3ccccc3NC(=O)C(C)C)c(=O)[nH]2)c(C)c1 ZINC000064774586 569626656 /nfs/dbraw/zinc/62/66/56/569626656.db2.gz FMQMKYTVGYMFQS-UHFFFAOYSA-N 0 2 465.579 4.495 50 0 JIAALN COc1ccc(Cl)cc1NC(=O)CSc1nnc(-c2ccccc2NC(=O)C(C)C)c(=O)[nH]1 ZINC000064774571 569626756 /nfs/dbraw/zinc/62/67/56/569626756.db2.gz MWLVRXVPSKCQLL-UHFFFAOYSA-N 0 2 487.969 4.232 50 0 JIAALN CCC(=O)Nc1ccccc1-c1nnc(S[C@H](CC)C(=O)Nc2cc(F)ccc2F)[nH]c1=O ZINC000064774724 569627010 /nfs/dbraw/zinc/62/70/10/569627010.db2.gz XKPYMLCNFOLMIQ-QGZVFWFLSA-N 0 2 473.505 4.380 50 0 JIAALN CC(=O)Nc1ccc(C)cc1-c1nnc(SCC(=O)Nc2ccccc2C(C)C)[nH]c1=O ZINC000064774914 569627194 /nfs/dbraw/zinc/62/71/94/569627194.db2.gz QGMNLSJBHUJDIU-UHFFFAOYSA-N 0 2 451.552 4.365 50 0 JIAALN O=C(NC[C@@H]1CCCO1)c1cccnc1Oc1cccc(NS(=O)(=O)c2ccc(Cl)s2)c1 ZINC000065059691 569654820 /nfs/dbraw/zinc/65/48/20/569654820.db2.gz PTAWSWJROTVXEC-INIZCTEOSA-N 0 2 493.994 4.298 50 0 JIAALN COc1cc(-c2nnc(CCC(=O)NC3CCCCC3)c(=O)[nH]2)ccc1OCc1ccccc1F ZINC000034766396 569658490 /nfs/dbraw/zinc/65/84/90/569658490.db2.gz BBHZQHOPOKQSQF-UHFFFAOYSA-N 0 2 480.540 4.352 50 0 JIAALN CCc1nnc2c(Oc3ccc(NS(=O)(=O)c4cccs4)cc3)nc3ccccc3n12 ZINC000065096449 569661027 /nfs/dbraw/zinc/66/10/27/569661027.db2.gz FQNVDXZRSNBYTB-UHFFFAOYSA-N 0 2 451.533 4.495 50 0 JIAALN CCC(=O)Nc1ccccc1-c1nnc(S[C@@H](CC)C(=O)Nc2cccc(OC)c2)[nH]c1=O ZINC000035377946 569685642 /nfs/dbraw/zinc/68/56/42/569685642.db2.gz FJBYAKKICLIKOI-SFHVURJKSA-N 0 2 467.551 4.111 50 0 JIAALN CCC(=O)Nc1ccccc1-c1nnc(S[C@H](C)C(=O)Nc2ccc(C)cc2C)[nH]c1=O ZINC000035378009 569685761 /nfs/dbraw/zinc/68/57/61/569685761.db2.gz BICWEKFAOQDCIU-OAHLLOKOSA-N 0 2 451.552 4.329 50 0 JIAALN CCC(=O)Nc1ccccc1-c1nnc(S[C@@H](CC)C(=O)Nc2cc(OC)cc(OC)c2)[nH]c1=O ZINC000035378017 569685897 /nfs/dbraw/zinc/68/58/97/569685897.db2.gz ZCQSCLXKMQRGGK-IBGZPJMESA-N 0 2 497.577 4.119 50 0 JIAALN COC(=O)C[C@@H](c1ccc2c(c1)OCO2)c1c(O)cc(=O)c2c(O)cc(-c3ccccc3)oc1-2 ZINC000096114424 569733409 /nfs/dbraw/zinc/73/34/09/569733409.db2.gz UQYLTSRPBBJRMY-INIZCTEOSA-N 0 2 460.438 4.295 50 0 biogenic JIAALN COC(=O)C[C@@H](c1ccc2c(c1)OCO2)c1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc21 ZINC000096114424 569733410 /nfs/dbraw/zinc/73/34/10/569733410.db2.gz UQYLTSRPBBJRMY-INIZCTEOSA-N 0 2 460.438 4.295 50 0 biogenic JIAALN Cc1cccc(N(Cc2nn3c(nc(C)cc3=O)[nH]2)C(=O)C(c2ccccc2)c2ccccc2)c1 ZINC000101802303 569805343 /nfs/dbraw/zinc/80/53/43/569805343.db2.gz OUCDVSNEOMZHBP-UHFFFAOYSA-N 0 2 463.541 4.400 50 0 JIAALN COCCCn1c(=O)c2ccc(C(=O)N3CCC[C@@H]3c3nc4ccccc4s3)cc2[nH]c1=S ZINC000039995480 569813400 /nfs/dbraw/zinc/81/34/00/569813400.db2.gz RCWIVVBYMCJFDP-LJQANCHMSA-N 0 2 480.615 4.309 50 0 JIAALN Cc1[nH]n(-c2ccccc2)c(=O)c1C(c1c(C)[nH]n(-c2ccccc2)c1=O)c1ccc2c(c1)OCO2 ZINC000108850319 569859677 /nfs/dbraw/zinc/85/96/77/569859677.db2.gz RGLQIXVLWLGTDV-UHFFFAOYSA-N 0 2 480.524 4.170 50 0 JIAALN O=C(c1ccccc1)c1ccc(OCC(O)COc2ccc(C(=O)c3ccccc3)c(O)c2)cc1O ZINC000001049729 194009612 /nfs/dbraw/zinc/00/96/12/194009612.db2.gz VZYBFCDYFROPPK-UHFFFAOYSA-N 0 2 484.504 4.379 50 0 JIAALN Cc1cc(NS(=O)(=O)c2ccc(NC(=O)/C=C/c3ccc(Br)cc3)cc2)no1 ZINC000001114383 194029043 /nfs/dbraw/zinc/02/90/43/194029043.db2.gz LPCMORXQOBNQQG-NYYWCZLTSA-N 0 2 462.325 4.198 50 0 JIAALN CC(NCc1ccc(C(F)(F)F)cc1)=C1C(=O)NC(=O)N(c2ccccc2C(F)(F)F)C1=O ZINC000001407462 194116162 /nfs/dbraw/zinc/11/61/62/194116162.db2.gz GPSDZXNZGLPMAS-LFIBNONCSA-N 0 2 471.357 4.371 50 0 JIAALN CCOc1cc(C[NH2+]c2ccc(N3CCOCC3)c(C(=O)[O-])c2)cc(Br)c1OC ZINC000009906131 195017878 /nfs/dbraw/zinc/01/78/78/195017878.db2.gz VAUUAFGAZLHVOX-UHFFFAOYSA-N 0 2 465.344 4.003 50 0 JIAALN CCN(CC)C1=NC(=O)[C@@H](CC(=O)Nc2cccc(C(=O)N[C@H](c3cccs3)C3CC3)c2)S1 ZINC000012616586 195055141 /nfs/dbraw/zinc/05/51/41/195055141.db2.gz GKEXWLPIHYRXSE-CTNGQTDRSA-N 0 2 484.647 4.298 50 0 JIAALN CCN(CC)C1=NC(=O)C(CC(=O)Nc2cccc(C(=O)N[C@H](c3cccs3)C3CC3)c2)S1 ZINC000012616586 195055145 /nfs/dbraw/zinc/05/51/45/195055145.db2.gz GKEXWLPIHYRXSE-CTNGQTDRSA-N 0 2 484.647 4.298 50 0 JIAALN O=S(=O)(Nc1cccc(-c2nnc(Cc3ccc4c(c3)OCO4)o2)c1)c1ccc(F)cc1F ZINC000021358838 195298507 /nfs/dbraw/zinc/29/85/07/195298507.db2.gz ZXYIOUKSVYGONX-UHFFFAOYSA-N 0 2 471.441 4.135 50 0 JIAALN CC(=O)Nc1ccc(NS(=O)(=O)c2ccc(/C=C/c3onc(C)c3NC(=O)C3CC3)s2)cc1 ZINC000033306664 519726770 /nfs/dbraw/zinc/72/67/70/519726770.db2.gz SHPGRXUFVYKNNK-PKNBQFBNSA-N 0 2 486.575 4.323 50 0 JIAALN CC[C@H](Sc1nnc(-c2cc(C)ccc2NC(C)=O)c(=O)[nH]1)C(=O)Nc1cc(OC)cc(OC)c1 ZINC000021882671 522924092 /nfs/dbraw/zinc/92/40/92/522924092.db2.gz IGGWQVALKHMJCK-FQEVSTJZSA-N 0 2 497.577 4.038 50 0 JIAALN COc1ccc(CC(=O)Nc2ccc3nc(NS(=O)(=O)c4ccccc4)sc3c2)cc1 ZINC000021883100 523910405 /nfs/dbraw/zinc/91/04/05/523910405.db2.gz QNLZHSQBLVGYSK-UHFFFAOYSA-N 0 2 453.545 4.287 50 0 JIAALN Cc1cccc(NC(=O)C[NH+]2CCN(c3ccc(NC(=O)c4cccc(C)c4)cc3C(=O)[O-])CC2)c1 ZINC000033078785 524594885 /nfs/dbraw/zinc/59/48/85/524594885.db2.gz VKMJQFTXGZJMJJ-UHFFFAOYSA-N 0 2 486.572 4.015 50 0 JIAALN COc1ccccc1NS(=O)(=O)c1cc(OCC(=O)NC2CCCCC2)c(C)cc1Cl ZINC000016319996 524641228 /nfs/dbraw/zinc/64/12/28/524641228.db2.gz LFLVZKBJHPTMCL-UHFFFAOYSA-N 0 2 466.987 4.286 50 0 JIAALN COc1ccc(OC)c(S(=O)(=O)Nc2cc3c(cc2Sc2ccc(C)cc2)n(C)c(=O)n3C)c1 ZINC000045941108 524878908 /nfs/dbraw/zinc/87/89/08/524878908.db2.gz MIYIBFCOKGAZML-UHFFFAOYSA-N 0 2 499.614 4.155 50 0 JIAALN C[C@@H](OC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1)C(=O)Nc1ccc(F)c(F)c1F ZINC000006141692 525894278 /nfs/dbraw/zinc/89/42/78/525894278.db2.gz KRLUAIMOONYHCG-LLVKDONJSA-N 0 2 484.477 4.150 50 0 JIAALN COc1cccc(N2CCN(c3nc4ccccc4nc3NS(=O)(=O)c3ccc(C)cc3)CC2)c1 ZINC000016310441 526156436 /nfs/dbraw/zinc/15/64/36/526156436.db2.gz XVJNDHZHRBNGRH-UHFFFAOYSA-N 0 2 489.601 4.074 50 0 JIAALN Cc1nn(Cc2ccccc2)c(C)c1CNC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1 ZINC000016777516 526294443 /nfs/dbraw/zinc/29/44/43/526294443.db2.gz IHBZUNPWAHPZKF-UHFFFAOYSA-N 0 2 480.615 4.341 50 0 JIAALN CN(Cc1ccc(Br)cc1)C(=O)CCn1c(=O)c2ccc(Cl)cc2[nH]c1=S ZINC000102870233 536464295 /nfs/dbraw/zinc/46/42/95/536464295.db2.gz UAWKCIPHNVZXQU-UHFFFAOYSA-N 0 2 466.788 4.150 50 0 JIAALN O=S(=O)(Nc1ccc(-c2noc(-c3cncc(Br)c3)n2)cc1)c1cccs1 ZINC000065010403 527247298 /nfs/dbraw/zinc/24/72/98/527247298.db2.gz FJIVYKGIDVEELL-UHFFFAOYSA-N 0 2 463.338 4.423 50 0 JIAALN CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)COc3ccc4ccccc4c3)cc2)s1 ZINC000000670727 553745018 /nfs/dbraw/zinc/74/50/18/553745018.db2.gz AEZZHRYGDLSOFW-UHFFFAOYSA-N 0 2 468.560 4.072 50 0 JIAALN Cc1cc(NS(=O)(=O)c2ccc(NC(=O)[C@H](C)Oc3cc(C)c(Cl)c(C)c3)cc2)no1 ZINC000000935642 553873276 /nfs/dbraw/zinc/87/32/76/553873276.db2.gz HLTQWAJDMASTCF-HNNXBMFYSA-N 0 2 463.943 4.460 50 0 JIAALN O=C(Cc1ccc(Cl)cc1)Nc1ccc(S(=O)(=O)Nc2cnc3ccccc3n2)cc1 ZINC000000994710 553896995 /nfs/dbraw/zinc/89/69/95/553896995.db2.gz HNVUPBPJIZBPTN-UHFFFAOYSA-N 0 2 452.923 4.265 50 0 JIAALN C[C@H]1CCc2nc(NC(=O)c3ccc(S(=O)(=O)N4CCc5ccccc54)cc3)sc2C1 ZINC000002475035 554225224 /nfs/dbraw/zinc/22/52/24/554225224.db2.gz IQHOLQLYDHNCLW-HNNXBMFYSA-N 0 2 453.589 4.272 50 0 JIAALN O=C(CSc1nc2ccccc2s1)Nc1ccc(S(=O)(=O)Nc2ccc(Cl)nn2)cc1 ZINC000002481737 554226198 /nfs/dbraw/zinc/22/61/98/554226198.db2.gz AMROOCHZBXWSAE-UHFFFAOYSA-N 0 2 492.007 4.271 50 0 JIAALN COc1c2c(cc3c1[C@H](c1c(=O)[nH]c(=S)n(-c4cccc5ccccc54)c1O)N(C)CC3)OCO2 ZINC000008952391 554836007 /nfs/dbraw/zinc/83/60/07/554836007.db2.gz VNMLFDCWKREWBR-OAQYLSRUSA-N 0 2 489.553 4.068 50 0 biogenic JIAALN CCCCC(=O)N[C@@](Nc1nc2ccc(C(=O)OCC)cc2s1)(C(=O)OCC)C(F)(F)F ZINC000009359615 555123323 /nfs/dbraw/zinc/12/33/23/555123323.db2.gz JMKHHZILIIVGHO-LJQANCHMSA-N 0 2 475.489 4.013 50 0 JIAALN CCN(CC)C1=NC(=O)[C@H](CC(=O)Nc2cccc(C(=O)N[C@H](c3cccs3)C3CC3)c2)S1 ZINC000009364645 555124969 /nfs/dbraw/zinc/12/49/69/555124969.db2.gz GKEXWLPIHYRXSE-FPOVZHCZSA-N 0 2 484.647 4.298 50 0 JIAALN CCN(CC)C1=NC(=O)C(CC(=O)Nc2cccc(C(=O)N[C@H](c3cccs3)C3CC3)c2)S1 ZINC000009364645 555124972 /nfs/dbraw/zinc/12/49/72/555124972.db2.gz GKEXWLPIHYRXSE-FPOVZHCZSA-N 0 2 484.647 4.298 50 0 JIAALN COC(=O)c1scc(-c2ccccc2)c1S(=O)(=O)Nc1cc(OC)c(OC)c(OC)c1 ZINC000009645791 555358467 /nfs/dbraw/zinc/35/84/67/555358467.db2.gz FKPNJQMTPRPCCK-UHFFFAOYSA-N 0 2 463.533 4.028 50 0 JIAALN CCOC(=O)c1sc2cccc(F)c2c1S(=O)(=O)Nc1cc(OC)c(OC)c(OC)c1 ZINC000009646518 555359759 /nfs/dbraw/zinc/35/97/59/555359759.db2.gz DTOWXTVVMFORNE-UHFFFAOYSA-N 0 2 469.512 4.044 50 0 JIAALN CCOc1ccc(NC(=O)Cc2csc(NS(=O)(=O)c3ccc(Cl)cc3)n2)cc1 ZINC000009828529 555526119 /nfs/dbraw/zinc/52/61/19/555526119.db2.gz HJHBIVWHSPIEPD-UHFFFAOYSA-N 0 2 451.957 4.177 50 0 JIAALN CS(=O)(=O)c1ccc2nc(NS(=O)(=O)c3cc(Cl)c(Cl)cc3Cl)sc2c1 ZINC000009969659 555566388 /nfs/dbraw/zinc/56/63/88/555566388.db2.gz HTXGPPBQLKIEGM-UHFFFAOYSA-N 0 2 471.796 4.461 50 0 JIAALN O=S(=O)(Nc1cccc(NS(=O)(=O)c2cccc3cccnc32)c1)c1cccc2cccnc21 ZINC000012375246 555962185 /nfs/dbraw/zinc/96/21/85/555962185.db2.gz PNQFLSIMZIAAPA-UHFFFAOYSA-N 0 2 490.566 4.385 50 0 JIAALN CC(C)(C)OC(=O)N1CCC(C(=O)Nc2ccccc2NS(=O)(=O)c2cccs2)CC1 ZINC000023194742 556030555 /nfs/dbraw/zinc/03/05/55/556030555.db2.gz SVQWNVQMRDVKOH-UHFFFAOYSA-N 0 2 465.597 4.135 50 0 JIAALN CN(Cc1ccccc1N1CCCC1)C(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1 ZINC000023749805 556087578 /nfs/dbraw/zinc/08/75/78/556087578.db2.gz KOYFBFAJFZZPLK-UHFFFAOYSA-N 0 2 455.605 4.421 50 0 JIAALN O=c1nc(CN2CCN(c3ccc(O)cc3)CC2)[nH]c2cc(-c3ccc(Cl)cc3)sc21 ZINC000032538144 556444201 /nfs/dbraw/zinc/44/42/01/556444201.db2.gz XMINYKWPXGPCHO-UHFFFAOYSA-N 0 2 452.967 4.333 50 0 JIAALN CN(Cc1cnn(Cc2ccccc2)c1)C(=O)c1cc(Br)cc(Br)c1O ZINC000032810734 556501558 /nfs/dbraw/zinc/50/15/58/556501558.db2.gz KDQQJYSZNYCYHX-UHFFFAOYSA-N 0 2 479.172 4.434 50 0 JIAALN COc1ccc(OC)c(CCC(=O)Nc2ncc(C(O)(C(F)(F)F)C(F)(F)F)s2)c1 ZINC000032913558 556538099 /nfs/dbraw/zinc/53/80/99/556538099.db2.gz HZRYLJIAUFYXAU-UHFFFAOYSA-N 0 2 458.380 4.044 50 0 JIAALN O=C(Nc1ccc(-c2nc(=O)o[nH]2)cc1)c1ccc(Cl)c(NS(=O)(=O)c2ccc(F)cc2)c1 ZINC000062595135 569612682 /nfs/dbraw/zinc/61/26/82/569612682.db2.gz PZSFWEZVRWFXMJ-UHFFFAOYSA-N 0 2 488.884 4.288 50 0 JIAALN COc1ccc(Sc2cc3c(cc2NS(=O)(=O)c2ccc(F)cc2F)n(C)c(=O)n3C)cc1 ZINC000064580889 569620751 /nfs/dbraw/zinc/62/07/51/569620751.db2.gz KUCXIFSYVBYWCP-UHFFFAOYSA-N 0 2 491.541 4.116 50 0 JIAALN CC(=O)Nc1c(C)cc(C)cc1-c1nnc(S[C@@H](C)C(=O)Nc2ccc(F)cc2F)[nH]c1=O ZINC000064774500 569626553 /nfs/dbraw/zinc/62/65/53/569626553.db2.gz ZGSPMTYUMQBLCX-LBPRGKRZSA-N 0 2 473.505 4.217 50 0 JIAALN CC(=O)Nc1c(C)cc(C)cc1-c1nnc(S[C@@H](C)C(=O)Nc2ccc(F)cc2C)[nH]c1=O ZINC000064774522 569626603 /nfs/dbraw/zinc/62/66/03/569626603.db2.gz PTQIMFJWXSAMIZ-AWEZNQCLSA-N 0 2 469.542 4.386 50 0 JIAALN Cc1cc(C)cc(NC(=O)CSc2nnc(-c3ccccc3NC(=O)C(C)C)c(=O)[nH]2)c1 ZINC000064774584 569626660 /nfs/dbraw/zinc/62/66/60/569626660.db2.gz XOKQIXPMKULEES-UHFFFAOYSA-N 0 2 451.552 4.186 50 0 JIAALN Cc1cc(F)ccc1NC(=O)CSc1nnc(-c2ccccc2NC(=O)C(C)C)c(=O)[nH]1 ZINC000064774572 569626722 /nfs/dbraw/zinc/62/67/22/569626722.db2.gz DSARDYSVJJSNPZ-UHFFFAOYSA-N 0 2 455.515 4.017 50 0 JIAALN CC(C)C(=O)Nc1ccccc1-c1nnc(SCC(=O)Nc2ccc(F)c(Cl)c2)[nH]c1=O ZINC000064774554 569626740 /nfs/dbraw/zinc/62/67/40/569626740.db2.gz FKCHJBJLJXQHLZ-UHFFFAOYSA-N 0 2 475.933 4.362 50 0 JIAALN CC(C)C(=O)Nc1ccccc1-c1nnc(S[C@@H](C)C(=O)Nc2cc(F)ccc2F)[nH]c1=O ZINC000064774637 569626868 /nfs/dbraw/zinc/62/68/68/569626868.db2.gz YUNJDOHHDLBYLI-LBPRGKRZSA-N 0 2 473.505 4.236 50 0 JIAALN CC(=O)Nc1c(C)cccc1-c1nnc(SCC(=O)Nc2cccc(Cl)c2C)[nH]c1=O ZINC000064774855 569627004 /nfs/dbraw/zinc/62/70/04/569627004.db2.gz JVCBCODFVCYTIR-UHFFFAOYSA-N 0 2 457.943 4.204 50 0 JIAALN CCC(=O)Nc1ccccc1-c1nnc(SCC(=O)Nc2ccc(Br)cc2)[nH]c1=O ZINC000064774725 569627042 /nfs/dbraw/zinc/62/70/42/569627042.db2.gz VHVIPOFJGHYSFC-UHFFFAOYSA-N 0 2 488.367 4.086 50 0 JIAALN CCC(=O)Nc1ccc(C)cc1-c1nnc(S[C@H](C)C(=O)Nc2ccc(C)cc2)[nH]c1=O ZINC000064774927 569627205 /nfs/dbraw/zinc/62/72/05/569627205.db2.gz WMQFPBIXKQMKLI-OAHLLOKOSA-N 0 2 451.552 4.329 50 0 JIAALN Cc1c2cc(C)c(C)c(S(=O)(=O)Nc3ccc(C)cn3)c2oc1C(=O)N1CCCCCC1 ZINC000065010893 569647881 /nfs/dbraw/zinc/64/78/81/569647881.db2.gz HRKLUTASWPAOAL-UHFFFAOYSA-N 0 2 455.580 4.878 50 0 JIAALN CC(C)c1ccc(NS(=O)(=O)c2cc(-c3nnc(C(=O)N4CCCCC4)o3)cs2)cc1 ZINC000065098984 569662036 /nfs/dbraw/zinc/66/20/36/569662036.db2.gz SRNYNKOPJREIFX-UHFFFAOYSA-N 0 2 460.581 4.348 50 0 JIAALN CC(=O)Nc1ccccc1-c1nnc(SCC(=O)Nc2cccc(Cl)c2Cl)[nH]c1=O ZINC000035377934 569685704 /nfs/dbraw/zinc/68/57/04/569685704.db2.gz CVHNCQOIFABUDG-UHFFFAOYSA-N 0 2 464.334 4.240 50 0 JIAALN COc1ccc(-c2coc3c(c(O)cc4c3[C@@H](c3cc5c(c(OC)c3)OCO5)CC(=O)O4)c2=O)cc1 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ZINC000035377893 569685355 /nfs/dbraw/zinc/68/53/55/569685355.db2.gz WOLMDVDYNSRQDC-GOSISDBHSA-N 0 2 487.969 4.374 50 0 JIAALN CCC(=O)Nc1ccc(C)cc1-c1nnc(S[C@H](CC)C(=O)Nc2ccc(OC)cc2)[nH]c1=O ZINC000035377868 569685399 /nfs/dbraw/zinc/68/53/99/569685399.db2.gz CEULBCKLNWYSJJ-LJQANCHMSA-N 0 2 481.578 4.419 50 0 JIAALN CCC(=O)Nc1ccccc1-c1nnc(S[C@@H](CC)C(=O)Nc2ccc(OC)cc2)[nH]c1=O ZINC000035377954 569685631 /nfs/dbraw/zinc/68/56/31/569685631.db2.gz BMRFMGDXOZZODC-SFHVURJKSA-N 0 2 467.551 4.111 50 0 JIAALN CC(=O)Nc1ccccc1-c1nnc(S[C@H](C)C(=O)Nc2cccc(Cl)c2C)[nH]c1=O ZINC000035377910 569685691 /nfs/dbraw/zinc/68/56/91/569685691.db2.gz WYTKFRCWJWBTCB-GFCCVEGCSA-N 0 2 457.943 4.284 50 0 JIAALN COC(=O)C[C@H](c1ccc2c(c1)OCCO2)c1c(O)cc(=O)c2c(O)cc(-c3ccccc3)oc1-2 ZINC000096114774 569733864 /nfs/dbraw/zinc/73/38/64/569733864.db2.gz MGDHKUUZYUOEDK-QGZVFWFLSA-N 0 2 474.465 4.337 50 0 biogenic JIAALN COC(=O)C[C@H](c1ccc2c(c1)OCCO2)c1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc21 ZINC000096114774 569733865 /nfs/dbraw/zinc/73/38/65/569733865.db2.gz MGDHKUUZYUOEDK-QGZVFWFLSA-N 0 2 474.465 4.337 50 0 biogenic JIAALN COC(=O)C[C@H](c1cc2ccccc2[nH]c1=O)c1c(O)cc(=O)c2c(O)cc(-c3ccccc3)oc1-2 ZINC000096116048 569735003 /nfs/dbraw/zinc/73/50/03/569735003.db2.gz TUJUSBIXUUGVQK-QGZVFWFLSA-N 0 2 483.476 4.408 50 0 biogenic JIAALN COC(=O)C[C@H](c1cc2ccccc2[nH]c1=O)c1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc21 ZINC000096116048 569735004 /nfs/dbraw/zinc/73/50/04/569735004.db2.gz TUJUSBIXUUGVQK-QGZVFWFLSA-N 0 2 483.476 4.408 50 0 biogenic JIAALN Cc1ccc(N(Cc2nn3c(nc(C)cc3=O)[nH]2)C(=O)C(c2ccccc2)c2ccccc2)cc1 ZINC000101581734 569801573 /nfs/dbraw/zinc/80/15/73/569801573.db2.gz LSCFYVHCEUZIBO-UHFFFAOYSA-N 0 2 463.541 4.400 50 0 JIAALN CCCCn1c(=O)[nH]c(O)c(C2=Nc3ccccc3S[C@H](c3cc(OC)c(O)c(OC)c3)C2)c1=O ZINC000101766516 569804666 /nfs/dbraw/zinc/80/46/66/569804666.db2.gz JNZNGSYNPIAFEW-FQEVSTJZSA-N 0 2 497.573 4.123 50 0 JIAALN CCCCn1c(O)c(C2=Nc3ccccc3S[C@H](c3cc(OC)c(O)c(OC)c3)C2)c(=O)[nH]c1=O ZINC000101766516 569804667 /nfs/dbraw/zinc/80/46/67/569804667.db2.gz JNZNGSYNPIAFEW-FQEVSTJZSA-N 0 2 497.573 4.123 50 0 JIAALN CCOc1ccccc1N(Cc1nn2c(nc(C)cc2=O)[nH]1)C(=O)c1ccc(C(C)(C)C)cc1 ZINC000101803580 569805297 /nfs/dbraw/zinc/80/52/97/569805297.db2.gz JNSXCZJZVLITRC-UHFFFAOYSA-N 0 2 459.550 4.269 50 0 JIAALN CS(=O)(=O)Nc1nc2n(n1)[C@H](c1c(F)cccc1Cl)CC(c1ccc(Cl)cc1)=N2 ZINC000101837387 569806229 /nfs/dbraw/zinc/80/62/29/569806229.db2.gz SSSLOOVKFAVLJO-HNNXBMFYSA-N 0 2 454.314 4.152 50 0 JIAALN CCCN1C(=O)C(c2c(C)[nH]c3ccccc32)=C(c2c(CC)[nH]n(-c3ccccc3)c2=O)C1=O ZINC000103024033 569831984 /nfs/dbraw/zinc/83/19/84/569831984.db2.gz HKACHAWGCRYSJF-QFIPXVFZSA-N 0 2 454.530 4.438 50 0 JIAALN O=C(C[C@@]1(O)C(=O)N(Cc2cccc(I)c2)c2ccccc21)c1ccccc1 ZINC000001320520 194084044 /nfs/dbraw/zinc/08/40/44/194084044.db2.gz ZWAUHVRUTPXVMD-QHCPKHFHSA-N 0 2 483.305 4.299 50 0 JIAALN COc1ccccc1Nc1nc2ccccc2nc1NS(=O)(=O)c1ccc(NC(C)=O)cc1 ZINC000001515411 194127087 /nfs/dbraw/zinc/12/70/87/194127087.db2.gz UECYPRFALGCDQY-UHFFFAOYSA-N 0 2 463.519 4.141 50 0 JIAALN C[C@H](OC(=O)NC(=O)c1ccc(Cl)cc1)[C@H](C)OC(=O)NC(=O)c1ccc(Cl)cc1 ZINC000001805330 194143639 /nfs/dbraw/zinc/14/36/39/194143639.db2.gz HBJFQHPGNSYLFC-RYUDHWBXSA-N 0 2 453.278 4.203 50 0 JIAALN CC(C)(C)c1ccc(C(=O)NC(=S)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)cc1 ZINC000002135425 194157383 /nfs/dbraw/zinc/15/73/83/194157383.db2.gz OATOTYWFOBOPBK-UHFFFAOYSA-N 0 2 474.633 4.368 50 0 JIAALN CCc1ccc(NC(=O)[C@H](C)OC(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)cc1 ZINC000003333576 194286707 /nfs/dbraw/zinc/28/67/07/194286707.db2.gz BYVYBEQRTWCOBQ-HNNXBMFYSA-N 0 2 458.561 4.295 50 0 JIAALN CC[C@@H](Sc1nnc(-c2cc(C)ccc2NC(C)=O)c(=O)[nH]1)C(=O)Nc1cccc(C)c1C ZINC000021151980 195283324 /nfs/dbraw/zinc/28/33/24/195283324.db2.gz REQJAMIXVBMLRC-HXUWFJFHSA-N 0 2 465.579 4.225 50 0 JIAALN CC(=O)Nc1ccc(C)cc1-c1nnc(SCC(=O)Nc2cc(Cl)ccc2C)[nH]c1=O ZINC000021882690 519713122 /nfs/dbraw/zinc/71/31/22/519713122.db2.gz DTOBVMBVSABTNQ-UHFFFAOYSA-N 0 2 457.943 4.204 50 0 JIAALN CC(=O)Nc1ccc(C)cc1-c1nnc(S[C@@H](C)C(=O)Nc2ccc(C)cc2C)[nH]c1=O ZINC000021882669 519713292 /nfs/dbraw/zinc/71/32/92/519713292.db2.gz NRGTYTLIWRFREI-HNNXBMFYSA-N 0 2 451.552 4.247 50 0 JIAALN COc1ccc(NS(=O)(=O)c2ccc(C)c(NS(=O)(=O)c3ccc(Cl)cc3F)c2)cc1 ZINC000016131238 524691770 /nfs/dbraw/zinc/69/17/70/524691770.db2.gz KKKPYKGTMPIFQG-UHFFFAOYSA-N 0 2 484.958 4.398 50 0 JIAALN Cc1nn(Cn2ccc(-c3nnc(Nc4ccn(Cc5ccccc5)n4)s3)n2)c(C)c1Cl ZINC000002731481 526300426 /nfs/dbraw/zinc/30/04/26/526300426.db2.gz AUXSEVRYGCNEHA-UHFFFAOYSA-N 0 2 465.974 4.363 50 0 JIAALN Cc1noc(/C=C/c2ccc(S(=O)(=O)Nc3ccc4c(c3)OCCO4)s2)c1NC(=O)C1CC1 ZINC000033306651 526460253 /nfs/dbraw/zinc/46/02/53/526460253.db2.gz UHXDKCUYOOPCCT-VMPITWQZSA-N 0 2 487.559 4.135 50 0 JIAALN O=C1Nc2c3c1cccc3c(S(=O)(=O)Nc1ccccc1)cc2S(=O)(=O)Nc1ccccc1 ZINC000000781573 553779914 /nfs/dbraw/zinc/77/99/14/553779914.db2.gz ULXXUIBRTDIRQB-UHFFFAOYSA-N 0 2 479.539 4.007 50 0 JIAALN COc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc(NC(C)=O)cc2)cc1 ZINC000002420202 554197844 /nfs/dbraw/zinc/19/78/44/554197844.db2.gz FCGLWQZEPNBIDC-UHFFFAOYSA-N 0 2 463.519 4.141 50 0 JIAALN Cc1cc(C)n(Cn2ccc(-c3nnc(Nc4ccn(Cc5ccccc5Cl)n4)s3)n2)n1 ZINC000002732448 554316349 /nfs/dbraw/zinc/31/63/49/554316349.db2.gz HYGBXLCIBUSIOR-UHFFFAOYSA-N 0 2 465.974 4.363 50 0 JIAALN O=C(NCc1ccc2c(c1)OCO2)c1ccc2c(c1)[nH]c(=S)n(Cc1ccccc1Cl)c2=O ZINC000002969733 554413584 /nfs/dbraw/zinc/41/35/84/554413584.db2.gz OCCQEJTXPZMRHV-UHFFFAOYSA-N 0 2 479.945 4.046 50 0 JIAALN C[C@H]1CCC[C@H](C)N1C(=O)COC(=O)c1ccc(NS(=O)(=O)c2ccc(Cl)s2)cc1 ZINC000006132572 554505601 /nfs/dbraw/zinc/50/56/01/554505601.db2.gz QPOKVDZAYLNQFR-KBPBESRZSA-N 0 2 471.000 4.149 50 0 JIAALN COc1ccc(N2C(=O)C(=Cc3cc(Br)c(O)c(Br)c3)NC2=S)cc1 ZINC000008399673 554575005 /nfs/dbraw/zinc/57/50/05/554575005.db2.gz CUQXCXSUABTBOP-RIYZIHGNSA-N 0 2 484.169 4.188 50 0 JIAALN COc1ccc2cc(S(=O)(=O)Nc3ccccc3)ccc2c1S(=O)(=O)Nc1ccccc1 ZINC000008834403 554732190 /nfs/dbraw/zinc/73/21/90/554732190.db2.gz DQJKLBLHUFZNGW-UHFFFAOYSA-N 0 2 468.556 4.450 50 0 JIAALN CCN(CC)c1ccc(NS(=O)(=O)c2cccs2)cc1S(=O)(=O)Nc1ccccc1OC ZINC000009373625 555135723 /nfs/dbraw/zinc/13/57/23/555135723.db2.gz MGVNXWRZSSTMQI-UHFFFAOYSA-N 0 2 495.648 4.205 50 0 JIAALN O=S(=O)(Nc1ccc(-c2nnc3n2CCCCC3)cc1)c1ccc(Br)s1 ZINC000009672361 555394421 /nfs/dbraw/zinc/39/44/21/555394421.db2.gz QQXBFQYVVAVWFT-UHFFFAOYSA-N 0 2 453.387 4.296 50 0 JIAALN CCN(CC)C1=NC(=O)[C@H](CC(=O)Nc2cccc(C(=O)NCCCCc3ccccc3)c2)S1 ZINC000009586783 555397864 /nfs/dbraw/zinc/39/78/64/555397864.db2.gz KVXPEPDGAMGLBL-QFIPXVFZSA-N 0 2 480.634 4.108 50 0 JIAALN CCN(CC)C1=NC(=O)C(CC(=O)Nc2cccc(C(=O)NCCCCc3ccccc3)c2)S1 ZINC000009586783 555397866 /nfs/dbraw/zinc/39/78/66/555397866.db2.gz KVXPEPDGAMGLBL-QFIPXVFZSA-N 0 2 480.634 4.108 50 0 JIAALN COc1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1NS(=O)(=O)c1ccc(F)cc1F ZINC000009739415 555471060 /nfs/dbraw/zinc/47/10/60/555471060.db2.gz BONAGDLNDJYSSD-UHFFFAOYSA-N 0 2 488.921 4.228 50 0 JIAALN COc1ccc(S(=O)(=O)Nc2nc3ccc(C(=O)Nc4cccc(NC(C)=O)c4)cc3s2)cc1 ZINC000013728643 555602190 /nfs/dbraw/zinc/60/21/90/555602190.db2.gz IBYHEUQGEJLQMM-UHFFFAOYSA-N 0 2 496.570 4.316 50 0 JIAALN O=C(C[C@@H]1SC(N2CCCC2)=NC1=O)Nc1ccc(C(=O)N(Cc2ccc(F)cc2)C2CC2)cc1 ZINC000014239315 555740746 /nfs/dbraw/zinc/74/07/46/555740746.db2.gz IQPNCJXAQSSRES-QFIPXVFZSA-N 0 2 494.592 4.053 50 0 JIAALN O=C(CC1SC(N2CCCC2)=NC1=O)Nc1ccc(C(=O)N(Cc2ccc(F)cc2)C2CC2)cc1 ZINC000014239315 555740749 /nfs/dbraw/zinc/74/07/49/555740749.db2.gz IQPNCJXAQSSRES-QFIPXVFZSA-N 0 2 494.592 4.053 50 0 JIAALN O=C(CSc1[nH]c(-c2ccccc2)nc1S(=O)(=O)c1ccccc1)N1C(=O)Cc2ccccc21 ZINC000011695891 555802615 /nfs/dbraw/zinc/80/26/15/555802615.db2.gz WKIVVLKDUSEDTD-UHFFFAOYSA-N 0 2 489.578 4.118 50 0 JIAALN O=C(CSc1nc(-c2ccccc2)[nH]c1S(=O)(=O)c1ccccc1)N1C(=O)Cc2ccccc21 ZINC000011695891 555802616 /nfs/dbraw/zinc/80/26/16/555802616.db2.gz WKIVVLKDUSEDTD-UHFFFAOYSA-N 0 2 489.578 4.118 50 0 JIAALN O=C(CSc1[nH]c(-c2ccccc2)nc1S(=O)(=O)c1ccccc1)NC1CCCCC1 ZINC000012112471 555908747 /nfs/dbraw/zinc/90/87/47/555908747.db2.gz KMRHOTQAYOTJAH-UHFFFAOYSA-N 0 2 455.605 4.451 50 0 JIAALN O=C(CSc1nc(-c2ccccc2)[nH]c1S(=O)(=O)c1ccccc1)NC1CCCCC1 ZINC000012112471 555908749 /nfs/dbraw/zinc/90/87/49/555908749.db2.gz KMRHOTQAYOTJAH-UHFFFAOYSA-N 0 2 455.605 4.451 50 0 JIAALN Cc1ccc(-c2nnc(SCC(=O)Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)o2)cc1 ZINC000012139414 555915890 /nfs/dbraw/zinc/91/58/90/555915890.db2.gz DQNPVSHJQYDTEE-UHFFFAOYSA-N 0 2 487.588 4.033 50 0 JIAALN O=C([O-])[C@H](c1c[nH]c2cc(Br)ccc21)[NH+]1CCN(c2nsc3ccccc32)CC1 ZINC000012390081 555973000 /nfs/dbraw/zinc/97/30/00/555973000.db2.gz ORPGDCSICPJXRK-IBGZPJMESA-N 0 2 471.380 4.488 50 0 JIAALN COC(=O)c1ccc2c(c1)[nH]c(=S)n(CCCC(=O)N1CCC(Cc3ccccc3)CC1)c2=O ZINC000012416142 555977425 /nfs/dbraw/zinc/97/74/25/555977425.db2.gz HYQSZMIZOMDKRR-UHFFFAOYSA-N 0 2 479.602 4.107 50 0 JIAALN C[C@H](NC(=O)c1ccc(NC(=O)C[C@H]2SC(N3CCCC3)=NC2=O)cc1)c1cc2ccccc2o1 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/nfs/dbraw/zinc/83/93/81/555839381.db2.gz HQENDUVQTUHWCF-UHFFFAOYSA-N 0 2 470.425 4.347 50 0 JIAALN COC(=O)c1sc(NS(=O)(=O)c2cc(Cl)cc(Br)c2OC)cc1C ZINC000012536301 556009288 /nfs/dbraw/zinc/00/92/88/556009288.db2.gz IUZABTKJZQXAQX-UHFFFAOYSA-N 0 2 454.751 4.068 50 0 JIAALN O=C(Nc1ccccc1NS(=O)(=O)c1cccs1)c1ccc(I)cc1 ZINC000023172618 556026407 /nfs/dbraw/zinc/02/64/07/556026407.db2.gz JZXXUXVVZZLZCH-UHFFFAOYSA-N 0 2 484.340 4.406 50 0 JIAALN O=S(=O)(Nc1nc(CN2CCOCC2)nc2sc3c(c21)CCCC3)c1ccc2ccccc2c1 ZINC000025784719 556236428 /nfs/dbraw/zinc/23/64/28/556236428.db2.gz MVPFJMPIZYOQLX-UHFFFAOYSA-N 0 2 494.642 4.356 50 0 JIAALN COc1cc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(C)cc2)cc(OC)c1 ZINC000017248384 556247561 /nfs/dbraw/zinc/24/75/61/556247561.db2.gz BWLPXMKWMRGOKV-UHFFFAOYSA-N 0 2 450.520 4.500 50 0 JIAALN Cc1ccc(CN(C)C(=O)c2ccc(NC(=O)C[C@@H]3SC(N4CCCCC4)=NC3=O)cc2)cc1 ZINC000013128838 556349218 /nfs/dbraw/zinc/34/92/18/556349218.db2.gz CKTZACOOMBCUNW-QFIPXVFZSA-N 0 2 478.618 4.080 50 0 JIAALN Cc1ccc(CN(C)C(=O)c2ccc(NC(=O)CC3SC(N4CCCCC4)=NC3=O)cc2)cc1 ZINC000013128838 556349219 /nfs/dbraw/zinc/34/92/19/556349219.db2.gz CKTZACOOMBCUNW-QFIPXVFZSA-N 0 2 478.618 4.080 50 0 JIAALN CN(Cc1nc(=O)c2sccc2[nH]1)C(=O)c1cn(Cc2ccccc2)nc1-c1ccccc1 ZINC000030032005 556362869 /nfs/dbraw/zinc/36/28/69/556362869.db2.gz GBQFNSOIFKHLLJ-UHFFFAOYSA-N 0 2 455.543 4.169 50 0 JIAALN CCC(CC)c1nnc(NC(=O)Cc2ccc(NS(=O)(=O)c3cccs3)cc2)s1 ZINC000030647225 556369004 /nfs/dbraw/zinc/36/90/04/556369004.db2.gz WBGMHAKSUKYHOC-UHFFFAOYSA-N 0 2 450.611 4.485 50 0 JIAALN CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccco4)c3[C@@H]2c2ccc(C(=O)OC)cc2)cc1 ZINC000008595799 562944181 /nfs/dbraw/zinc/94/41/81/562944181.db2.gz NFCMUHNNJDNPFT-QHCPKHFHSA-N 0 2 471.469 4.383 50 0 JIAALN CCOC(=O)c1ccccc1NS(=O)(=O)c1c(-c2ccc(C)cc2)csc1C(=O)OC ZINC000008604592 562946388 /nfs/dbraw/zinc/94/63/88/562946388.db2.gz XKKWIMATPOVQNW-UHFFFAOYSA-N 0 2 459.545 4.488 50 0 JIAALN CCOc1cc(N2CCOCC2)c(OCC)cc1NS(=O)(=O)c1ccccc1OC(F)(F)F ZINC000008674539 569592836 /nfs/dbraw/zinc/59/28/36/569592836.db2.gz RMIKNVSVYDMPTA-UHFFFAOYSA-N 0 2 490.500 4.020 50 0 JIAALN O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1ccccc1SC[C@@H]1CCCO1 ZINC000008723577 569599352 /nfs/dbraw/zinc/59/93/52/569599352.db2.gz GKPHOEFBYSQJOU-INIZCTEOSA-N 0 2 475.617 4.467 50 0 JIAALN COc1ccc(OC)c(S(=O)(=O)Nc2cc3sc(NC(=O)c4ccccc4)nc3c(OC)c2)c1 ZINC000033007991 569615792 /nfs/dbraw/zinc/61/57/92/569615792.db2.gz QHNXCHRBIHVDBM-UHFFFAOYSA-N 0 2 499.570 4.375 50 0 JIAALN COc1ccc(NS(=O)(=O)c2ccc(/C=C/c3onc(C)c3NC(=O)C3CC3)s2)c(OC)c1 ZINC000033306591 569622619 /nfs/dbraw/zinc/62/26/19/569622619.db2.gz JEALTAYYBQWVPB-JXMROGBWSA-N 0 2 489.575 4.381 50 0 JIAALN CC(=O)Nc1c(C)cc(C)cc1-c1nnc(S[C@@H](C)C(=O)Nc2cc(F)ccc2F)[nH]c1=O ZINC000064774546 569626718 /nfs/dbraw/zinc/62/67/18/569626718.db2.gz AQKULJVTONIZLJ-LBPRGKRZSA-N 0 2 473.505 4.217 50 0 JIAALN CCC(=O)Nc1ccccc1-c1nnc(SCC(=O)Nc2cccc(Br)c2)[nH]c1=O ZINC000064774892 569627213 /nfs/dbraw/zinc/62/72/13/569627213.db2.gz IOHGDRFIIGSPHK-UHFFFAOYSA-N 0 2 488.367 4.086 50 0 JIAALN CC(=O)Nc1ccc(C)cc1-c1nnc(SCC(=O)Nc2ccc(Cl)cc2C)[nH]c1=O ZINC000064774910 569627217 /nfs/dbraw/zinc/62/72/17/569627217.db2.gz NAGQVOCGTMHPSV-UHFFFAOYSA-N 0 2 457.943 4.204 50 0 JIAALN COCCCNC(=O)c1cccnc1Oc1ccc(NS(=O)(=O)c2ccc(Cl)s2)cc1 ZINC000065074601 569657125 /nfs/dbraw/zinc/65/71/25/569657125.db2.gz PDANCRGDHJGRLL-UHFFFAOYSA-N 0 2 481.983 4.156 50 0 JIAALN COc1cc(-c2nnc(CCC(=O)N[C@@H](C)c3ccccc3)c(=O)[nH]2)ccc1OCC(C)C ZINC000034767240 569658753 /nfs/dbraw/zinc/65/87/53/569658753.db2.gz WUNIYCDGAXRAFL-KRWDZBQOSA-N 0 2 450.539 4.098 50 0 JIAALN CC[C@@H](Sc1nnc(-c2ccccc2NC(C)=O)c(=O)[nH]1)C(=O)Nc1cccc(Cl)c1 ZINC000035377881 569685347 /nfs/dbraw/zinc/68/53/47/569685347.db2.gz XYQGNENBJJYVIS-QGZVFWFLSA-N 0 2 457.943 4.365 50 0 JIAALN COC(=O)C[C@@H](c1cc2ccccc2n(C)c1=O)c1c(O)cc(=O)c2c(O)cc(-c3ccccc3)oc1-2 ZINC000096113866 569733158 /nfs/dbraw/zinc/73/31/58/569733158.db2.gz IJNKHBFXCYEXOW-SFHVURJKSA-N 0 2 497.503 4.418 50 0 biogenic JIAALN COC(=O)C[C@@H](c1cc2ccccc2n(C)c1=O)c1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc21 ZINC000096113866 569733159 /nfs/dbraw/zinc/73/31/59/569733159.db2.gz IJNKHBFXCYEXOW-SFHVURJKSA-N 0 2 497.503 4.418 50 0 biogenic JIAALN COC(=O)C[C@@H](c1cc2ccccc2n(C)c1=O)c1c(O)ccc2c(=O)c(-c3ccc(O)cc3)coc21 ZINC000096115932 569734948 /nfs/dbraw/zinc/73/49/48/569734948.db2.gz SJFVAXFKSMYKKK-FQEVSTJZSA-N 0 2 497.503 4.418 50 0 biogenic JIAALN CCN(CC)C1=C(c2c(C)[nH]n(-c3cc(C)ccc3C)c2=O)C(=O)N(C2CCCCC2)C1=O ZINC000035960794 569736589 /nfs/dbraw/zinc/73/65/89/569736589.db2.gz CXAQOXFXAUAPRR-UHFFFAOYSA-N 0 2 450.583 4.258 50 0 JIAALN COC(=O)C[C@H]1c2c(nc3sccn32)Oc2cc(O)c3c(=O)cc(-c4ccc(O)cc4)oc3c21 ZINC000096222653 569739691 /nfs/dbraw/zinc/73/96/91/569739691.db2.gz BTZMUWYGLNDBTR-CYBMUJFWSA-N 0 2 476.466 4.381 50 0 biogenic JIAALN O=C1c2c(c(Cl)c(Cl)c(Cl)c2Cl)C(=O)N1c1nn2c(nc(-c3ccccc3)cc2=O)[nH]1 ZINC000101003029 569778882 /nfs/dbraw/zinc/77/88/82/569778882.db2.gz DFIQDZHDBOABNF-UHFFFAOYSA-N 0 2 495.109 4.499 50 0 JIAALN COc1ccc([C@H]2CC(c3ccccc3)=Nc3nc(NS(=O)(=O)c4ccccc4)nn32)cc1 ZINC000101003468 569778894 /nfs/dbraw/zinc/77/88/94/569778894.db2.gz GJMTYDRZQGJODP-JOCHJYFZSA-N 0 2 459.531 4.144 50 0 JIAALN COc1cc([C@H]2CC(c3c(O)[nH]c(=S)n(C)c3=O)=Nc3ccccc3S2)cc(OC)c1O ZINC000101494885 569800000 /nfs/dbraw/zinc/80/00/00/569800000.db2.gz ULEWOCMVOONZKP-QGZVFWFLSA-N 0 2 471.560 4.229 50 0 JIAALN COc1cc([C@H]2CC(c3c(=O)[nH]c(=S)n(C)c3O)=Nc3ccccc3S2)cc(OC)c1O ZINC000101494885 569800002 /nfs/dbraw/zinc/80/00/02/569800002.db2.gz ULEWOCMVOONZKP-QGZVFWFLSA-N 0 2 471.560 4.229 50 0 JIAALN CCOc1cc2[nH]c(=S)n(CCCC(=O)N[C@@H]3CCC[C@@H](C)[C@H]3C)c(=O)c2cc1OCC ZINC000334158865 570184509 /nfs/dbraw/zinc/18/45/09/570184509.db2.gz ZNIIEUBXFLCQAK-JFIYKMOQSA-N 0 2 461.628 4.204 50 0 JIAALN CCOc1ccc([C@H](c2sc3nc(C)nn3c2[O-])N2CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000022627052 126344462 /nfs/dbraw/zinc/34/44/62/126344462.db2.gz SLFSTJCUKKQQQJ-JOCHJYFZSA-N 0 2 463.607 4.111 50 0 JIAALN Cc1cc(NS(=O)(=O)c2ccc(NC(=O)COc3ccc(Cl)cc3Cl)cc2)no1 ZINC000001034199 194006887 /nfs/dbraw/zinc/00/68/87/194006887.db2.gz JMWBJHLWLPRMPN-UHFFFAOYSA-N 0 2 456.307 4.108 50 0 JIAALN CC(NCc1ccccc1C(F)(F)F)=C1C(=O)NC(=O)N(c2ccccc2C(F)(F)F)C1=O ZINC000001407464 194116083 /nfs/dbraw/zinc/11/60/83/194116083.db2.gz WASFTWHGOMJLPR-LFIBNONCSA-N 0 2 471.357 4.371 50 0 JIAALN CCOc1cc2[nH]c(=S)n(Cc3ccc(C(=O)N[C@@H](C)CC)cc3)c(=O)c2cc1OCC ZINC000003010311 194203975 /nfs/dbraw/zinc/20/39/75/194203975.db2.gz FFMPDWBNZQCASI-HNNXBMFYSA-N 0 2 455.580 4.433 50 0 JIAALN CCOC(=O)[C@@](NC(=O)c1cccc(Cl)c1)(Nc1ccc(F)c(F)c1F)C(F)(F)F ZINC000003138085 194230815 /nfs/dbraw/zinc/23/08/15/194230815.db2.gz JQXMHBUHNGAENJ-KRWDZBQOSA-N 0 2 454.754 4.421 50 0 JIAALN O=S(=O)(Nc1nc2ccccc2nc1Nc1ccc(N2CCOCC2)cc1)c1ccccc1 ZINC000003222237 194243007 /nfs/dbraw/zinc/24/30/07/194243007.db2.gz WXNHKTZCPCASFP-UHFFFAOYSA-N 0 2 461.547 4.011 50 0 JIAALN CSc1cccc(NS(=O)(=O)c2ccc3[nH]cc(C(=O)NCc4ccc(C)cc4)c(=O)c3c2)c1 ZINC000004647398 194393259 /nfs/dbraw/zinc/39/32/59/194393259.db2.gz JSVIPJIAJZUYJC-UHFFFAOYSA-N 0 2 493.610 4.289 50 0 JIAALN CSc1cccc(NS(=O)(=O)c2ccc3ncc(C(=O)NCc4ccc(C)cc4)c(O)c3c2)c1 ZINC000004647398 194393261 /nfs/dbraw/zinc/39/32/61/194393261.db2.gz JSVIPJIAJZUYJC-UHFFFAOYSA-N 0 2 493.610 4.289 50 0 JIAALN Cc1ccc(NS(=O)(=O)c2ccc(F)c(F)c2F)cc1S(=O)(=O)Nc1ccc(F)cc1 ZINC000012630658 195062662 /nfs/dbraw/zinc/06/26/62/195062662.db2.gz YLZPKFISBPWQGE-UHFFFAOYSA-N 0 2 474.457 4.153 50 0 JIAALN Cc1sc(NS(=O)(=O)c2ccc(Cl)cc2)nc1C(=O)NCCc1c[nH]c2ccccc12 ZINC000020731520 195210626 /nfs/dbraw/zinc/21/06/26/195210626.db2.gz PXEDQFOXLBIMCM-UHFFFAOYSA-N 0 2 474.995 4.360 50 0 JIAALN O=C1c2cccnc2C(=O)N1Cc1ccc(S(=O)(=O)Nc2cc(Cl)cc(Cl)c2)s1 ZINC000020762401 195218555 /nfs/dbraw/zinc/21/85/55/195218555.db2.gz MGRCCUDMTGMJQS-UHFFFAOYSA-N 0 2 468.343 4.047 50 0 JIAALN CC(C)Cc1ccc(S(=O)(=O)Nc2ccc(N3CCN(c4cccc[nH+]4)CC3)c(C(=O)[O-])c2)cc1 ZINC000033253031 519442940 /nfs/dbraw/zinc/44/29/40/519442940.db2.gz BPTFNQBWMKSMFC-UHFFFAOYSA-N 0 2 494.617 4.106 50 0 JIAALN CC(=O)Nc1c(C)cccc1-c1nnc(S[C@@H](C)C(=O)Nc2ccc(C)cc2C)[nH]c1=O ZINC000044803242 519702070 /nfs/dbraw/zinc/70/20/70/519702070.db2.gz QTTYZAJMMDWXBA-HNNXBMFYSA-N 0 2 451.552 4.247 50 0 JIAALN CCC(=O)Nc1ccc(C)cc1-c1nnc(S[C@H](C)C(=O)Nc2cc(OC)cc(OC)c2)[nH]c1=O ZINC000021882733 521204699 /nfs/dbraw/zinc/20/46/99/521204699.db2.gz HZXRMPXOXHKYDB-CQSZACIVSA-N 0 2 497.577 4.038 50 0 JIAALN O=C(NCCc1ccccn1)c1ccc(NS(=O)(=O)c2cc(Cl)sc2Cl)cc1 ZINC000006165993 526434764 /nfs/dbraw/zinc/43/47/64/526434764.db2.gz OTOYTRVTYTUBLR-UHFFFAOYSA-N 0 2 456.376 4.223 50 0 JIAALN O=C(CCc1csc(NS(=O)(=O)c2ccc(F)cc2)n1)Nc1nc2ccccc2s1 ZINC000016848436 526641690 /nfs/dbraw/zinc/64/16/90/526641690.db2.gz ABRWFBRVZYNKPP-UHFFFAOYSA-N 0 2 462.553 4.264 50 0 JIAALN O=C(NCc1ccncc1)c1ccc2nc(NS(=O)(=O)c3ccc(Cl)cc3)sc2c1 ZINC000013731137 526794702 /nfs/dbraw/zinc/79/47/02/526794702.db2.gz PPOMVALQGJUAHC-UHFFFAOYSA-N 0 2 458.952 4.076 50 0 JIAALN O=S(=O)(Nc1ccc2c(c1)CCCN2S(=O)(=O)c1ccc(F)cc1)c1cc(F)ccc1F ZINC000016837508 527250211 /nfs/dbraw/zinc/25/02/11/527250211.db2.gz DXOZLYSFAGIQPX-UHFFFAOYSA-N 0 2 482.505 4.046 50 0 JIAALN CCc1ccc(OCC(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)on3)cc2)c(Br)c1 ZINC000000676515 553750138 /nfs/dbraw/zinc/75/01/38/553750138.db2.gz WDLJQBLYPHMMPO-UHFFFAOYSA-N 0 2 494.367 4.126 50 0 JIAALN O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1ccc(Br)cc1F ZINC000000942433 553877618 /nfs/dbraw/zinc/87/76/18/553877618.db2.gz GQVSCRIOFFNLHC-UHFFFAOYSA-N 0 2 456.318 4.098 50 0 JIAALN CCOC(=O)c1cccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(OC)cc2)c1 ZINC000002414844 554194256 /nfs/dbraw/zinc/19/42/56/554194256.db2.gz NLOHQZXSPZBTSM-UHFFFAOYSA-N 0 2 478.530 4.360 50 0 JIAALN O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1cnn2c1nc(C1CC1)cc2C(F)F ZINC000002781814 554342188 /nfs/dbraw/zinc/34/21/88/554342188.db2.gz LMWLDFDEHJBXHW-UHFFFAOYSA-N 0 2 490.517 4.054 50 0 JIAALN Fc1cccc(Cl)c1Cn1ccc(Nc2nnc(Cn3cc(Br)cn3)s2)n1 ZINC000002809414 554359572 /nfs/dbraw/zinc/35/95/72/554359572.db2.gz OUCOALJKAXPEEQ-UHFFFAOYSA-N 0 2 468.743 4.326 50 0 JIAALN CCCC[C@H](CC)CNC(=O)c1ccc2c(c1)[nH]c(=S)n(Cc1ccc3c(c1)OCO3)c2=O ZINC000002973589 554414498 /nfs/dbraw/zinc/41/44/98/554414498.db2.gz CXFVISQYVJAQRM-INIZCTEOSA-N 0 2 467.591 4.408 50 0 JIAALN O=C(c1ccc2c(c1)[nH]c(=S)n(Cc1ccc3c(c1)OCO3)c2=O)N1CCc2ccccc2C1 ZINC000003051957 554424727 /nfs/dbraw/zinc/42/47/27/554424727.db2.gz WJJADDAQOWRRDZ-UHFFFAOYSA-N 0 2 471.538 4.035 50 0 JIAALN COc1ccc(CCNC(=O)c2ccc3c(c2)[nH]c(=S)n(CCc2ccccc2)c3=O)cc1OC ZINC000003631257 554468046 /nfs/dbraw/zinc/46/80/46/554468046.db2.gz JJIZQQHQXFLRPX-UHFFFAOYSA-N 0 2 489.597 4.291 50 0 biogenic JIAALN COc1ccc(Cn2c(=O)c3ccc(C(=O)Nc4ccc(OC)cc4OC)cc3[nH]c2=S)cc1 ZINC000003632300 554468967 /nfs/dbraw/zinc/46/89/67/554468967.db2.gz JKBZFHJIONENPF-UHFFFAOYSA-N 0 2 477.542 4.012 50 0 JIAALN CCOC(=O)c1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(OC)cc2)cc1 ZINC000008836427 554736336 /nfs/dbraw/zinc/73/63/36/554736336.db2.gz 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C[C@H](NC(=O)c1ccccc1)c1nc(-c2ccc(NS(=O)(=O)c3cccs3)cc2)no1 ZINC000013346554 555377004 /nfs/dbraw/zinc/37/70/04/555377004.db2.gz VXUCMMJVIFBALE-AWEZNQCLSA-N 0 2 454.533 4.090 50 0 JIAALN Cc1ccc(S(=O)(=O)Nc2nc(CC(=O)Nc3cccc(Br)c3)cs2)cc1 ZINC000009828583 555526403 /nfs/dbraw/zinc/52/64/03/555526403.db2.gz HYYDFRYGFOYIFJ-UHFFFAOYSA-N 0 2 466.382 4.196 50 0 JIAALN Cc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2N2CCN(c3ccccc3)CC2)cc1 ZINC000009858060 555559321 /nfs/dbraw/zinc/55/93/21/555559321.db2.gz DZWCEBYBNCQUIT-UHFFFAOYSA-N 0 2 459.575 4.066 50 0 JIAALN COc1cc(NC(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)c(OC)cc1Cl ZINC000010009751 555591694 /nfs/dbraw/zinc/59/16/94/555591694.db2.gz IDERQHQRTBCQPA-UHFFFAOYSA-N 0 2 452.941 4.472 50 0 JIAALN O=C(NCc1cccnc1)c1ccc2nc(NS(=O)(=O)c3ccc(Cl)cc3)sc2c1 ZINC000013718503 555594849 /nfs/dbraw/zinc/59/48/49/555594849.db2.gz OGNYTNHWIKPVLO-UHFFFAOYSA-N 0 2 458.952 4.076 50 0 JIAALN CCN(CC)C1=NC(=O)[C@@H](CC(=O)Nc2cccc(C(=O)Nc3ccc(C)c(F)c3)c2)S1 ZINC000014240614 555741355 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CC(=O)Nc1c(C)cc(C)cc1-c1nnc(S[C@@H](C)C(=O)Nc2ccc(F)cc2)[nH]c1=O ZINC000064774508 569626539 /nfs/dbraw/zinc/62/65/39/569626539.db2.gz BVELUGFEYWAJMP-ZDUSSCGKSA-N 0 2 455.515 4.078 50 0 JIAALN Cc1ccc(C)c(NC(=O)CSc2nnc(-c3ccccc3NC(=O)C(C)C)c(=O)[nH]2)c1 ZINC000064774580 569626738 /nfs/dbraw/zinc/62/67/38/569626738.db2.gz XYTKJSWEDPZJND-UHFFFAOYSA-N 0 2 451.552 4.186 50 0 JIAALN CC(C)C(=O)Nc1ccccc1-c1nnc(S[C@@H](C)C(=O)Nc2ccccc2F)[nH]c1=O ZINC000064774609 569626884 /nfs/dbraw/zinc/62/68/84/569626884.db2.gz XZMQNZOGFFCJDW-ZDUSSCGKSA-N 0 2 455.515 4.097 50 0 JIAALN COc1ccc(C2=NN(C(C)=O)[C@@H](c3cc(Br)c(O)c(Br)c3)O2)cc1 ZINC000064819675 569635913 /nfs/dbraw/zinc/63/59/13/569635913.db2.gz PAQNRELLUZUJOR-QGZVFWFLSA-N 0 2 470.117 4.165 50 0 JIAALN CC[C@@H](C)NC(=O)c1cccnc1Oc1cccc(NS(=O)(=O)c2cc(OC)ccc2OC)c1 ZINC000065059739 569654848 /nfs/dbraw/zinc/65/48/48/569654848.db2.gz DVCYOQQWARSPKE-MRXNPFEDSA-N 0 2 485.562 4.220 50 0 JIAALN O=C(NC[C@@H]1CCCO1)c1cccnc1Oc1ccc(NS(=O)(=O)c2ccc(Cl)s2)cc1 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GVBFVBBFTLGZIK-IRLDBZIGSA-N 0 2 488.341 4.375 50 0 JIAALN CCCCn1c(=O)[nH]c(O)c(C2=Nc3ccccc3S[C@@H](c3ccc(OC)cc3)C2)c1=O ZINC000101495287 569800483 /nfs/dbraw/zinc/80/04/83/569800483.db2.gz SHICMRWCZYLQDE-HXUWFJFHSA-N 0 2 451.548 4.409 50 0 JIAALN CCCCn1c(O)c(C2=Nc3ccccc3S[C@@H](c3ccc(OC)cc3)C2)c(=O)[nH]c1=O ZINC000101495287 569800484 /nfs/dbraw/zinc/80/04/84/569800484.db2.gz SHICMRWCZYLQDE-HXUWFJFHSA-N 0 2 451.548 4.409 50 0 JIAALN CCCCn1c(=O)[nH]c(O)c(C2=Nc3ccccc3S[C@@H](c3ccc4c(c3)OCO4)C2)c1=O ZINC000101766533 569804831 /nfs/dbraw/zinc/80/48/31/569804831.db2.gz DYVFLFOCFSYXGM-HXUWFJFHSA-N 0 2 465.531 4.129 50 0 JIAALN CCCCn1c(O)c(C2=Nc3ccccc3S[C@@H](c3ccc4c(c3)OCO4)C2)c(=O)[nH]c1=O ZINC000101766533 569804832 /nfs/dbraw/zinc/80/48/32/569804832.db2.gz DYVFLFOCFSYXGM-HXUWFJFHSA-N 0 2 465.531 4.129 50 0 JIAALN CS(=O)(=O)Nc1nc2n(n1)[C@@H](c1c(F)cccc1Cl)CC(c1ccc(Cl)cc1)=N2 ZINC000101837394 569806223 /nfs/dbraw/zinc/80/62/23/569806223.db2.gz SSSLOOVKFAVLJO-OAHLLOKOSA-N 0 2 454.314 4.152 50 0 JIAALN COc1ccc(Cl)cc1NS(=O)(=O)c1cc2c(cc1Br)C[C@@H](C)N2C(C)=O ZINC000040450695 569828973 /nfs/dbraw/zinc/82/89/73/569828973.db2.gz DDKVRLODEZWEOB-SNVBAGLBSA-N 0 2 473.776 4.209 50 0 JIAALN O=C1c2cc(NS(=O)(=O)c3ccc(Br)s3)ccc2OCC[C@@H]2CCCCN12 ZINC000049464358 569848022 /nfs/dbraw/zinc/84/80/22/569848022.db2.gz NGVJTQKOHXNVJB-ZDUSSCGKSA-N 0 2 471.398 4.089 50 0 JIAALN CC(=O)Nc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2cccc(C(C)=O)c2)cc1 ZINC000003187918 194236341 /nfs/dbraw/zinc/23/63/41/194236341.db2.gz LFPJBXCWMGCMBH-UHFFFAOYSA-N 0 2 475.530 4.335 50 0 JIAALN Cc1cccc(N2CCN(C(=O)c3cc(Br)cc(Br)c3O)CC2)c1C ZINC000003361277 194300392 /nfs/dbraw/zinc/30/03/92/194300392.db2.gz ARVUFXGVMPWDNJ-UHFFFAOYSA-N 0 2 468.189 4.496 50 0 JIAALN O=C(Nc1ccc2c(c1)OCCO2)c1ccccc1NS(=O)(=O)c1ccc(Cl)s1 ZINC000009914089 195022656 /nfs/dbraw/zinc/02/26/56/195022656.db2.gz UPRUFTLXEVBVNW-UHFFFAOYSA-N 0 2 450.925 4.226 50 0 JIAALN CCOC(=O)N1CCN([C@@H](c2ccc(Cl)cc2Cl)C2Sc3nc(CC)nn3C2=O)CC1 ZINC000016690244 520961374 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Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(COc4ccc(F)cc4)o3)cc2)no1 ZINC000002762698 554332572 /nfs/dbraw/zinc/33/25/72/554332572.db2.gz HHGHTDYDAUGZKF-UHFFFAOYSA-N 0 2 471.466 4.347 50 0 JIAALN C[C@H](OC(=O)c1ccccc1NS(=O)(=O)c1cccs1)C(=O)Nc1ccc(F)c(F)c1F ZINC000006260462 554523189 /nfs/dbraw/zinc/52/31/89/554523189.db2.gz VCMKJFDDZHQWCS-NSHDSACASA-N 0 2 484.477 4.150 50 0 JIAALN O=C(NN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O)c1ccc(-c2ccc(F)cc2)o1 ZINC000008862249 554759934 /nfs/dbraw/zinc/75/99/34/554759934.db2.gz VAQYEVJLGWXRCL-UHFFFAOYSA-N 0 2 455.445 4.226 50 0 JIAALN COc1ccc2nc(NS(=O)(=O)c3ccc(Cl)cc3)c(Nc3ccc4[nH]c(=O)[nH]c4c3)nc2c1 ZINC000009009685 554863205 /nfs/dbraw/zinc/86/32/05/554863205.db2.gz ALCNWTRKTRBURS-UHFFFAOYSA-N 0 2 496.936 4.006 50 0 JIAALN O=C(C[C@@H]1SC(N2CCCC2)=NC1=O)Nc1ccc(C(=O)NCC23CC4CC(CC(C4)C2)C3)cc1 ZINC000009284243 555056977 /nfs/dbraw/zinc/05/69/77/555056977.db2.gz FGWQRSMQVIVLRZ-LBEMBMLNSA-N 0 2 494.661 4.055 50 0 JIAALN O=C(CC1SC(N2CCCC2)=NC1=O)Nc1ccc(C(=O)NCC23CC4CC(CC(C4)C2)C3)cc1 ZINC000009284243 555056980 /nfs/dbraw/zinc/05/69/80/555056980.db2.gz FGWQRSMQVIVLRZ-LBEMBMLNSA-N 0 2 494.661 4.055 50 0 JIAALN COc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccccc4)S3)[C@H](c3ccco3)C2)cc1 ZINC000009386454 555149054 /nfs/dbraw/zinc/14/90/54/555149054.db2.gz PXPDPTHFCFGIDL-RBBKRZOGSA-N 0 2 474.542 4.466 50 0 JIAALN O=S(=O)(Nc1nc2ccccc2nc1Sc1ccccc1)c1ccc2c(c1)OCCO2 ZINC000013150284 555355347 /nfs/dbraw/zinc/35/53/47/555355347.db2.gz SALQUKZFMFBHGN-UHFFFAOYSA-N 0 2 451.529 4.353 50 0 JIAALN Cc1cccc(N2CCN(C(=O)c3ccc(NS(=O)(=O)c4cccs4)cc3)CC2)c1C ZINC000009673339 555396889 /nfs/dbraw/zinc/39/68/89/555396889.db2.gz CJJUMQRTPNBYOA-UHFFFAOYSA-N 0 2 455.605 4.128 50 0 JIAALN CCc1ccc(NS(=O)(=O)c2ccc3[nH]cc(C(=O)N[C@H](C)c4ccccc4)c(=O)c3c2)cc1 ZINC000009680062 555407386 /nfs/dbraw/zinc/40/73/86/555407386.db2.gz UBOVNIRIPNOHAU-QGZVFWFLSA-N 0 2 475.570 4.382 50 0 JIAALN CCc1ccc(NS(=O)(=O)c2ccc3ncc(C(=O)N[C@H](C)c4ccccc4)c(O)c3c2)cc1 ZINC000009680062 555407392 /nfs/dbraw/zinc/40/73/92/555407392.db2.gz UBOVNIRIPNOHAU-QGZVFWFLSA-N 0 2 475.570 4.382 50 0 JIAALN O=C1CCCN1Cc1nnc(SCc2nc(=O)c3sc(-c4ccc(Cl)cc4)cc3[nH]2)o1 ZINC000009730403 555465513 /nfs/dbraw/zinc/46/55/13/555465513.db2.gz CDWOPMIXCVOCPG-UHFFFAOYSA-N 0 2 473.967 4.103 50 0 JIAALN O=C(Nc1cc(C(F)(F)F)ccc1Cl)[C@H](Sc1n[nH]c(=O)[nH]c1=O)c1ccccc1 ZINC000013638195 555545797 /nfs/dbraw/zinc/54/57/97/555545797.db2.gz JVNSIHPIKIEJFI-CYBMUJFWSA-N 0 2 456.833 4.427 50 0 JIAALN COC(=O)c1ccc2c(c1)[nH]c(=S)n(Cc1ccc(C(=O)N[C@@H]3CCC[C@H](C)[C@H]3C)cc1)c2=O ZINC000010274454 555670059 /nfs/dbraw/zinc/67/00/59/555670059.db2.gz ZBSDGVCWSUJXLC-GCKMJXCFSA-N 0 2 479.602 4.448 50 0 JIAALN O=C(CSc1[nH]c(-c2ccccc2)nc1S(=O)(=O)c1ccccc1)Nc1nccs1 ZINC000011695886 555802554 /nfs/dbraw/zinc/80/25/54/555802554.db2.gz LFSFYLDGIITSOD-UHFFFAOYSA-N 0 2 456.574 4.097 50 0 JIAALN O=C(CSc1nc(-c2ccccc2)[nH]c1S(=O)(=O)c1ccccc1)Nc1nccs1 ZINC000011695886 555802557 /nfs/dbraw/zinc/80/25/57/555802557.db2.gz LFSFYLDGIITSOD-UHFFFAOYSA-N 0 2 456.574 4.097 50 0 JIAALN COC(=O)c1c2c(sc1S(=O)(=O)[N-]c1ccc(F)cc1)C[N@@H+](Cc1ccccc1C)CC2 ZINC000015068482 555868338 /nfs/dbraw/zinc/86/83/38/555868338.db2.gz GEJBZAAOBROVMG-UHFFFAOYSA-N 0 2 474.579 4.341 50 0 JIAALN COC(=O)c1c2c(sc1S(=O)(=O)[N-]c1ccc(F)cc1)C[N@H+](Cc1ccccc1C)CC2 ZINC000015068482 555868343 /nfs/dbraw/zinc/86/83/43/555868343.db2.gz GEJBZAAOBROVMG-UHFFFAOYSA-N 0 2 474.579 4.341 50 0 JIAALN Cc1ccc(-c2nc(S(=O)(=O)c3ccccc3)c(SCC(=O)NCCC(C)C)[nH]2)cc1 ZINC000012112512 555909345 /nfs/dbraw/zinc/90/93/45/555909345.db2.gz LFDWQGLRJUIXOI-UHFFFAOYSA-N 0 2 457.621 4.472 50 0 JIAALN Cc1ccc(-c2nc(SCC(=O)NCCC(C)C)c(S(=O)(=O)c3ccccc3)[nH]2)cc1 ZINC000012112512 555909347 /nfs/dbraw/zinc/90/93/47/555909347.db2.gz LFDWQGLRJUIXOI-UHFFFAOYSA-N 0 2 457.621 4.472 50 0 JIAALN CCc1nc2n(n1)C(=O)C([C@@H](c1ccc(C(C)C)cc1)N1CCN(C(=O)c3ccco3)CC1)S2 ZINC000012341899 555953841 /nfs/dbraw/zinc/95/38/41/555953841.db2.gz ZRZQHQKASXMDBX-OAQYLSRUSA-N 0 2 479.606 4.323 50 0 JIAALN COC(=O)c1ccc2c(c1)[nH]c(=S)n(Cc1ccc(C(=O)N[C@@H]3CCC[C@@H](C)[C@@H]3C)cc1)c2=O ZINC000012414119 555977197 /nfs/dbraw/zinc/97/71/97/555977197.db2.gz ZBSDGVCWSUJXLC-VWKPWSFCSA-N 0 2 479.602 4.448 50 0 JIAALN COc1cc(C(=O)Nc2ccccc2NS(=O)(=O)c2cccs2)cc(Cl)c1OC ZINC000023194670 556030624 /nfs/dbraw/zinc/03/06/24/556030624.db2.gz IHSIRURJFXOZTI-UHFFFAOYSA-N 0 2 452.941 4.472 50 0 JIAALN Cc1ccc(S(=O)(=O)Nc2nc3ccc(NC(=O)c4ccc5c(c4)OCO5)cc3s2)cc1 ZINC000015861926 556034129 /nfs/dbraw/zinc/03/41/29/556034129.db2.gz FRUSKVXVYSKAMU-UHFFFAOYSA-N 0 2 467.528 4.387 50 0 JIAALN O=C([O-])c1cc(N2CCN(c3cccc[nH+]3)CC2)ccc1NC(=O)c1ccc(Br)cc1 ZINC000064590114 569621178 /nfs/dbraw/zinc/62/11/78/569621178.db2.gz BUBFONYKAKHWDB-UHFFFAOYSA-N 0 2 481.350 4.121 50 0 JIAALN CC(C)C(=O)Nc1ccccc1-c1nnc(S[C@@H](C)C(=O)Nc2ccc(F)cc2)[nH]c1=O ZINC000064774607 569626902 /nfs/dbraw/zinc/62/69/02/569626902.db2.gz CKJYBJJOMNKTLA-ZDUSSCGKSA-N 0 2 455.515 4.097 50 0 JIAALN COc1cccc(NC(=O)CSc2nnc(-c3ccccc3NC(=O)c3ccccc3)c(=O)[nH]2)c1 ZINC000064774748 569627016 /nfs/dbraw/zinc/62/70/16/569627016.db2.gz QXUZMNUMIQLQMO-UHFFFAOYSA-N 0 2 487.541 4.236 50 0 JIAALN CCNC(=O)c1ccc(Oc2ccc(NS(=O)(=O)c3ccc(Br)s3)cc2)nc1 ZINC000065063464 569656557 /nfs/dbraw/zinc/65/65/57/569656557.db2.gz XPUGXKSPCFKRQA-UHFFFAOYSA-N 0 2 482.381 4.248 50 0 JIAALN COc1ccc(NS(=O)(=O)c2cc(-c3nc(C)c(C(=O)N4CCCC4)s3)cs2)cc1 ZINC000065116848 569666760 /nfs/dbraw/zinc/66/67/60/569666760.db2.gz CUGMJDWQXGQTGW-UHFFFAOYSA-N 0 2 463.606 4.225 50 0 JIAALN COC(=O)C[C@H](c1ccc(O)c(OC)c1)c1c(O)cc(=O)c2c(O)cc(-c3ccccc3)oc1-2 ZINC000096116393 569735282 /nfs/dbraw/zinc/73/52/82/569735282.db2.gz MDUIGXDVWYRFLK-MRXNPFEDSA-N 0 2 462.454 4.280 50 0 biogenic JIAALN COC(=O)C[C@H](c1ccc(O)c(OC)c1)c1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc21 ZINC000096116393 569735283 /nfs/dbraw/zinc/73/52/83/569735283.db2.gz MDUIGXDVWYRFLK-MRXNPFEDSA-N 0 2 462.454 4.280 50 0 biogenic JIAALN Cc1ccc(N2C(=O)NC(=O)C(=C(NCc3cccnc3)Nc3ccc(Cl)cc3)C2=O)c(C)c1 ZINC000101378214 569795201 /nfs/dbraw/zinc/79/52/01/569795201.db2.gz KMLRUTIBRJJMPJ-DQRAZIAOSA-N 0 2 475.936 4.048 50 0 JIAALN O=S(=O)(Nc1cnn(Cc2ncc(C(F)(F)F)cc2Cl)c1)c1ccccc1Cl ZINC000263639951 570173894 /nfs/dbraw/zinc/17/38/94/570173894.db2.gz PPDVBYLFAFTLCT-UHFFFAOYSA-N 0 2 451.257 4.453 50 0 JIAALN CCOc1ccc([C@H](c2sc3nc(C)nn3c2[O-])N2CC[NH+](Cc3ccccc3)CC2)cc1OC ZINC000022627069 126344491 /nfs/dbraw/zinc/34/44/91/126344491.db2.gz CFWIHHJEPVMHDR-HSZRJFAPSA-N 0 2 493.633 4.119 50 0 JIAALN Cc1cc(NS(=O)(=O)c2ccc(NC(=O)Nc3ccc(OC(F)(F)F)cc3)cc2)no1 ZINC000001027690 194005256 /nfs/dbraw/zinc/00/52/56/194005256.db2.gz CTFRNZZOKRIXBI-UHFFFAOYSA-N 0 2 456.402 4.326 50 0 JIAALN COc1ccc(C)cc1NS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(Cl)cc2)cc1 ZINC000001166111 194057736 /nfs/dbraw/zinc/05/77/36/194057736.db2.gz HHNXXONNYKPBGM-UHFFFAOYSA-N 0 2 466.968 4.259 50 0 JIAALN O=C(COC(=O)c1ccccc1NS(=O)(=O)c1cccs1)Nc1ncc(Cl)cc1Cl ZINC000003276977 194260526 /nfs/dbraw/zinc/26/05/26/194260526.db2.gz DXBLSFYXVSNUEA-UHFFFAOYSA-N 0 2 486.358 4.046 50 0 JIAALN C[C@@H](OC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1)C(=O)NCCC1=CCCCC1 ZINC000003427073 194320567 /nfs/dbraw/zinc/32/05/67/194320567.db2.gz DXZWOCPXBYBJBD-MRXNPFEDSA-N 0 2 462.593 4.101 50 0 JIAALN Cc1cc(NS(=O)(=O)c2ccc(NC(=O)COc3c(C)cc(Br)cc3C)cc2)no1 ZINC000003656372 194353535 /nfs/dbraw/zinc/35/35/35/194353535.db2.gz IUWFPTFRQZLOSL-UHFFFAOYSA-N 0 2 494.367 4.181 50 0 JIAALN CCC(=O)Nc1c(C)noc1/C=C/c1ccc(S(=O)(=O)Nc2ccc(OC)cc2OC)s1 ZINC000033306487 521195573 /nfs/dbraw/zinc/19/55/73/521195573.db2.gz AFHOPEHPBHOPJM-JXMROGBWSA-N 0 2 477.564 4.381 50 0 JIAALN COC(=O)c1c2c(sc1NS(=O)(=O)c1ccc(NC(C)=O)cc1)C[C@H](C(C)(C)C)CC2 ZINC000022574480 521786585 /nfs/dbraw/zinc/78/65/85/521786585.db2.gz FDBUJJBWBNBCTB-CQSZACIVSA-N 0 2 464.609 4.445 50 0 JIAALN CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)c3cc(Cl)ccc3Cl)cc2)s1 ZINC000000945115 553878897 /nfs/dbraw/zinc/87/88/97/553878897.db2.gz UGGRRSSAKDSLHM-UHFFFAOYSA-N 0 2 457.364 4.460 50 0 JIAALN CC[C@@H](Oc1ccccc1)C(=O)Nc1ccc(S(=O)(=O)Nc2cnc3ccccc3n2)cc1 ZINC000000995076 553897249 /nfs/dbraw/zinc/89/72/49/553897249.db2.gz KLCDGGLWNVBHJR-JOCHJYFZSA-N 0 2 462.531 4.227 50 0 JIAALN O=C1OCc2cc(Nc3nc4ccccc4nc3NS(=O)(=O)c3ccc(Cl)cc3)ccc21 ZINC000002286111 554132890 /nfs/dbraw/zinc/13/28/90/554132890.db2.gz UQWFIPBHZVVWNR-UHFFFAOYSA-N 0 2 466.906 4.498 50 0 JIAALN COc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2NCc2ccccc2OC)cc1 ZINC000002405881 554188516 /nfs/dbraw/zinc/18/85/16/554188516.db2.gz YAICLKZJEOEQKH-UHFFFAOYSA-N 0 2 450.520 4.060 50 0 JIAALN Cc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2NCc2ccc3c(c2)OCO3)cc1C ZINC000002414861 554194241 /nfs/dbraw/zinc/19/42/41/554194241.db2.gz RSGCFQCWHLVERB-UHFFFAOYSA-N 0 2 462.531 4.388 50 0 aggregator JIAALN CCOc1ccc2nc(NS(=O)(=O)c3ccc(I)cc3)sc2c1 ZINC000008834392 554732229 /nfs/dbraw/zinc/73/22/29/554732229.db2.gz VXHTWRYVVIKDEV-UHFFFAOYSA-N 0 2 460.318 4.100 50 0 JIAALN CN(Cc1ccc(Cl)cc1)C(=O)c1cccc(NC(=O)C[C@H]2SC(N3CCCCC3)=NC2=O)c1 ZINC000008849291 554746594 /nfs/dbraw/zinc/74/65/94/554746594.db2.gz VLGBFRSJAWEMEQ-OAQYLSRUSA-N 0 2 499.036 4.425 50 0 JIAALN CN(Cc1ccc(Cl)cc1)C(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 ZINC000008849291 554746597 /nfs/dbraw/zinc/74/65/97/554746597.db2.gz VLGBFRSJAWEMEQ-OAQYLSRUSA-N 0 2 499.036 4.425 50 0 JIAALN C[C@H]1CCCN(S(=O)(=O)c2ccc(C(=O)Nc3nc4c(s3)Cc3ccccc3-4)cc2)C1 ZINC000008872564 554769266 /nfs/dbraw/zinc/76/92/66/554769266.db2.gz QANAFWJPTSKCPY-HNNXBMFYSA-N 0 2 453.589 4.387 50 0 JIAALN C[C@@H]1CCCN(S(=O)(=O)c2ccc(NC(=O)c3cc(-c4cc(Cl)ccc4O)n[nH]3)cc2)C1 ZINC000009124335 554915572 /nfs/dbraw/zinc/91/55/72/554915572.db2.gz JCQYDRPCMFMNET-CQSZACIVSA-N 0 2 474.970 4.109 50 0 JIAALN COc1cc2ccccc2cc1C(=O)Nc1ccc(S(=O)(=O)Nc2cc(C)nc(C)n2)cc1 ZINC000009319897 555094677 /nfs/dbraw/zinc/09/46/77/555094677.db2.gz JJONHJBYLXUMEJ-UHFFFAOYSA-N 0 2 462.531 4.308 50 0 JIAALN COc1ccc(NC(C)=O)cc1S(=O)(=O)Nc1ccccc1C(=O)Nc1ccc(C)cc1 ZINC000009508938 555296085 /nfs/dbraw/zinc/29/60/85/555296085.db2.gz ITNZGTVZZHOLRS-UHFFFAOYSA-N 0 2 453.520 4.015 50 0 JIAALN CN(Cc1ccccc1Cl)C(=O)c1cccc(NC(=O)C[C@H]2SC(N3CCCCC3)=NC2=O)c1 ZINC000009579443 555383153 /nfs/dbraw/zinc/38/31/53/555383153.db2.gz LNHCPTAKZBVZBN-OAQYLSRUSA-N 0 2 499.036 4.425 50 0 JIAALN CN(Cc1ccccc1Cl)C(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 ZINC000009579443 555383156 /nfs/dbraw/zinc/38/31/56/555383156.db2.gz LNHCPTAKZBVZBN-OAQYLSRUSA-N 0 2 499.036 4.425 50 0 JIAALN COc1cccc(CNC(=O)Nc2ccc3sc(NS(=O)(=O)c4ccccc4)nc3c2)c1 ZINC000013361410 555387385 /nfs/dbraw/zinc/38/73/85/555387385.db2.gz YFAQPIPQXOWKFR-UHFFFAOYSA-N 0 2 468.560 4.427 50 0 JIAALN C[C@@H](NC(=O)c1ccc(NS(=O)(=O)c2ccc(Cl)s2)cc1)c1ccc2c(c1)OCCO2 ZINC000009672346 555394156 /nfs/dbraw/zinc/39/41/56/555394156.db2.gz OEKOAZYZDLYQDP-CYBMUJFWSA-N 0 2 478.979 4.465 50 0 JIAALN Cc1ccc(S(=O)(=O)N2CCCc3ccc(NS(=O)(=O)c4cc(F)ccc4F)cc32)cc1 ZINC000009708658 555433540 /nfs/dbraw/zinc/43/35/40/555433540.db2.gz ZNRUTJWBCJTUSJ-UHFFFAOYSA-N 0 2 478.542 4.216 50 0 JIAALN COc1ccccc1NS(=O)(=O)c1cc(NS(=O)(=O)c2ccc(Cl)s2)ccc1C ZINC000009715162 555446786 /nfs/dbraw/zinc/44/67/86/555446786.db2.gz SSBKRERZFNJVOU-UHFFFAOYSA-N 0 2 472.997 4.320 50 0 JIAALN Cc1cc(NC(=O)Cc2csc(NS(=O)(=O)c3ccccc3)n2)ccc1Br ZINC000009828731 555526783 /nfs/dbraw/zinc/52/67/83/555526783.db2.gz WABLGBMLUOAQPJ-UHFFFAOYSA-N 0 2 466.382 4.196 50 0 JIAALN O=C(Cc1csc(NS(=O)(=O)c2ccccc2)n1)Nc1ccc(OC(F)(F)F)cc1 ZINC000009828715 555526829 /nfs/dbraw/zinc/52/68/29/555526829.db2.gz ZXLRHKAPVHTCFK-UHFFFAOYSA-N 0 2 457.455 4.024 50 0 JIAALN Cc1cc(Br)ccc1NC(=O)Cc1csc(NS(=O)(=O)c2ccccc2)n1 ZINC000009828728 555526834 /nfs/dbraw/zinc/52/68/34/555526834.db2.gz XWHGCUJSTSSURD-UHFFFAOYSA-N 0 2 466.382 4.196 50 0 JIAALN COc1ccc(NC(=O)c2cnn3c2N=C(c2c(O)cc(C)oc2=O)C[C@@H]3c2cccs2)cc1 ZINC000013592898 555528158 /nfs/dbraw/zinc/52/81/58/555528158.db2.gz WDXUBHMIDGHBFI-GOSISDBHSA-N 0 2 476.514 4.287 50 0 JIAALN COc1ccc(S(=O)(=O)Nc2nc3ccc(C(=O)Nc4ccc(OC)cc4OC)cc3s2)cc1 ZINC000013691483 555585895 /nfs/dbraw/zinc/58/58/95/555585895.db2.gz HBXFFQCTUCFLAC-UHFFFAOYSA-N 0 2 499.570 4.375 50 0 JIAALN COc1ccc(-c2[nH]c(-c3ccccc3)nc2S(=O)(=O)CC(=O)Nc2ccc(F)cc2)cc1 ZINC000020328856 555774803 /nfs/dbraw/zinc/77/48/03/555774803.db2.gz KNQCPFDTSXPHAP-UHFFFAOYSA-N 0 2 465.506 4.304 50 0 JIAALN CCc1nc2n(n1)C(=O)C([C@H](c1ccc(C(C)C)cc1)N1CCN(C(=O)c3ccco3)CC1)S2 ZINC000012341898 555953998 /nfs/dbraw/zinc/95/39/98/555953998.db2.gz ZRZQHQKASXMDBX-NRFANRHFSA-N 0 2 479.606 4.323 50 0 JIAALN CCOc1ccc([C@@H](c2sc3nc(CC)nn3c2[O-])N2CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000022854737 555961160 /nfs/dbraw/zinc/96/11/60/555961160.db2.gz KUXVAJQCQGQTBH-QHCPKHFHSA-N 0 2 477.634 4.365 50 0 JIAALN CCC(=O)Nc1ccc(C)cc1-c1nnc(S[C@H](C)C(=O)Nc2ccc(C(C)=O)cc2)[nH]c1=O ZINC000015729188 555969604 /nfs/dbraw/zinc/96/96/04/555969604.db2.gz VCJXYPJPYOJHHR-OAHLLOKOSA-N 0 2 479.562 4.223 50 0 JIAALN O=C([O-])[C@@H](c1c[nH]c2cc(Br)ccc21)[NH+]1CCN(c2nsc3ccccc32)CC1 ZINC000012390082 555973139 /nfs/dbraw/zinc/97/31/39/555973139.db2.gz ORPGDCSICPJXRK-LJQANCHMSA-N 0 2 471.380 4.488 50 0 JIAALN CN(C)c1ccc(C(=O)Nc2ccc3nc(NS(=O)(=O)c4ccccc4)sc3c2)cc1 ZINC000015862080 556034882 /nfs/dbraw/zinc/03/48/82/556034882.db2.gz PQOYCGCACIEKNE-UHFFFAOYSA-N 0 2 452.561 4.415 50 0 JIAALN CCOc1ccc(S(=O)(=O)Nc2ccccc2S(=O)(=O)Nc2ccccc2)cc1OCC ZINC000012557142 556044684 /nfs/dbraw/zinc/04/46/84/556044684.db2.gz LMGZWLPFSFOAJZ-UHFFFAOYSA-N 0 2 476.576 4.086 50 0 JIAALN O=C(c1ccco1)N1CCN(Cc2nc(=O)c3sc(-c4ccc(Cl)cc4)cc3[nH]2)CC1 ZINC000023936075 556102466 /nfs/dbraw/zinc/10/24/66/556102466.db2.gz OERYLVHGXJHPEB-UHFFFAOYSA-N 0 2 454.939 4.268 50 0 JIAALN Cc1ccc(CN(C)C(=O)c2ccc(NC(=O)C[C@H]3SC(N4CCCCC4)=NC3=O)cc2)cc1 ZINC000013128839 556349234 /nfs/dbraw/zinc/34/92/34/556349234.db2.gz CKTZACOOMBCUNW-JOCHJYFZSA-N 0 2 478.618 4.080 50 0 JIAALN Cc1ccc(CN(C)C(=O)c2ccc(NC(=O)CC3SC(N4CCCCC4)=NC3=O)cc2)cc1 ZINC000013128839 556349238 /nfs/dbraw/zinc/34/92/38/556349238.db2.gz CKTZACOOMBCUNW-JOCHJYFZSA-N 0 2 478.618 4.080 50 0 JIAALN CCC(CC)CN(CC)C(=O)c1cccc(NC(=O)C[C@H]2SC(N3CCCCC3)=NC2=O)c1 ZINC000032263063 556433943 /nfs/dbraw/zinc/43/39/43/556433943.db2.gz OCEANWZFPLQIMP-OAQYLSRUSA-N 0 2 472.655 4.397 50 0 JIAALN CCC(CC)CN(CC)C(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 ZINC000032263063 556433948 /nfs/dbraw/zinc/43/39/48/556433948.db2.gz OCEANWZFPLQIMP-OAQYLSRUSA-N 0 2 472.655 4.397 50 0 JIAALN CCOc1ccc(OCC)c(NS(=O)(=O)c2c(C)n(C)c(C)c2C(=O)N2CCCCCC2)c1 ZINC000008605094 562946599 /nfs/dbraw/zinc/94/65/99/562946599.db2.gz HISHJGZUGQNOAA-UHFFFAOYSA-N 0 2 477.627 4.256 50 0 JIAALN Cc1cccc(-n2ccnc2SCC(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)c1C ZINC000008719980 569597818 /nfs/dbraw/zinc/59/78/18/569597818.db2.gz ZZTAKERNFUSICZ-UHFFFAOYSA-N 0 2 499.643 4.477 50 0 JIAALN CCc1ccccc1NC(=O)CSc1nnc(-c2cc(C)cc(C)c2NC(C)=O)c(=O)[nH]1 ZINC000064774486 569626409 /nfs/dbraw/zinc/62/64/09/569626409.db2.gz NJKRGZJCNGFYHN-UHFFFAOYSA-N 0 2 451.552 4.113 50 0 JIAALN Cc1cc(Cl)ccc1NS(=O)(=O)c1cc(-c2nnc(C(=O)N3CCCCC3)o2)cs1 ZINC000065098911 569662033 /nfs/dbraw/zinc/66/20/33/569662033.db2.gz PJEIJLPJLXXLHD-UHFFFAOYSA-N 0 2 466.972 4.187 50 0 JIAALN CC(=O)c1ccc(NS(=O)(=O)c2cc(-c3nc(C)c(C(=O)N4CCCC4)s3)cs2)cc1 ZINC000065116843 569666782 /nfs/dbraw/zinc/66/67/82/569666782.db2.gz YUCQOVUWRLJNBD-UHFFFAOYSA-N 0 2 475.617 4.419 50 0 JIAALN CCC(=O)Nc1ccccc1-c1nnc(SCC(=O)Nc2ccc(C)c(Cl)c2)[nH]c1=O ZINC000035378043 569685790 /nfs/dbraw/zinc/68/57/90/569685790.db2.gz LJCCSVNVNRHZCU-UHFFFAOYSA-N 0 2 457.943 4.285 50 0 JIAALN COc1cccc(NS(=O)(=O)c2cc(-c3nc(C)c(C(=O)N4CCCC4)s3)cs2)c1 ZINC000035527920 569699557 /nfs/dbraw/zinc/69/95/57/569699557.db2.gz BNFNYMWYJMQSBF-UHFFFAOYSA-N 0 2 463.606 4.225 50 0 JIAALN COc1ccc(-c2coc3c(c(O)cc4c3[C@@H](c3cc(OC)c(O)c(OC)c3)CC(=O)O4)c2=O)cc1 ZINC000085875049 569715714 /nfs/dbraw/zinc/71/57/14/569715714.db2.gz UNCCDSZDFVRSIM-MRXNPFEDSA-N 0 2 490.464 4.338 50 0 biogenic JIAALN COC(=O)C[C@H](c1cc2c(c(OC)c1)OCO2)c1c(O)ccc2c(=O)c(-c3ccc(O)cc3)coc21 ZINC000096115921 569734898 /nfs/dbraw/zinc/73/48/98/569734898.db2.gz OCTAFJJWLKOAGP-GOSISDBHSA-N 0 2 490.464 4.304 50 0 biogenic JIAALN COc1ccc(N2C(=O)NC(=O)C(=C(NCCc3c[nH]c4ccccc34)c3ccccc3)C2=O)cc1 ZINC000096609553 569742717 /nfs/dbraw/zinc/74/27/17/569742717.db2.gz YABXDTRFIVBZHS-OCOZRVBESA-N 0 2 480.524 4.003 50 0 JIAALN OC(c1cccs1)=C1[C@@H](c2ccccc2C(F)(F)F)NC(=S)N[C@]1(O)C(F)(F)F ZINC000103159749 569833518 /nfs/dbraw/zinc/83/35/18/569833518.db2.gz WCOQYTGEMKOZKA-YWPYICTPSA-N 0 2 454.417 4.036 50 0 JIAALN CC(=O)c1ccc(-c2ccc([C@@H]3NC(=O)N[C@](O)(C(F)(F)F)C3=C(O)c3cccs3)o2)cc1 ZINC000103212199 569833886 /nfs/dbraw/zinc/83/38/86/569833886.db2.gz KZLUMMBAIZJELT-LVCYWYKZSA-N 0 2 478.448 4.315 50 0 JIAALN COc1cc([C@@H](CC(=O)Nc2cccc(Cl)c2)c2c(O)cc(C)oc2=O)c(OC)c2c1OCO2 ZINC000253470799 570099124 /nfs/dbraw/zinc/09/91/24/570099124.db2.gz FFMSALDQVZNRBC-OAHLLOKOSA-N 0 2 487.892 4.214 50 0 JIAALN CCc1ccc(OCC(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)c(Br)c1 ZINC000000676518 193892199 /nfs/dbraw/zinc/89/21/99/193892199.db2.gz DWDFEFBQMRZZBH-UHFFFAOYSA-N 0 2 496.408 4.286 50 0 JIAALN Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)cc1Br ZINC000001163208 194056182 /nfs/dbraw/zinc/05/61/82/194056182.db2.gz HJVSANVTZKEAPH-UHFFFAOYSA-N 0 2 452.355 4.267 50 0 JIAALN Cc1cc(NS(=O)(=O)c2ccc(NC(=O)CCCOc3ccccc3C)cc2)nc(C)n1 ZINC000001772542 194137326 /nfs/dbraw/zinc/13/73/26/194137326.db2.gz MSVMYZRMDXSKAW-UHFFFAOYSA-N 0 2 454.552 4.000 50 0 JIAALN CCCCOc1cccc(C(=O)Nc2ccc(S(=O)(=O)Nc3nnc(CC)s3)cc2)c1 ZINC000001794670 194141660 /nfs/dbraw/zinc/14/16/60/194141660.db2.gz QSUQWOBSLOFCHZ-UHFFFAOYSA-N 0 2 460.581 4.333 50 0 JIAALN Cc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2N2CCN(c3ccccc3F)CC2)cc1 ZINC000003220608 194242192 /nfs/dbraw/zinc/24/21/92/194242192.db2.gz WBAAXHOJXHVPOC-UHFFFAOYSA-N 0 2 477.565 4.205 50 0 aggregator JIAALN O=C(c1ccc(NS(=O)(=O)c2cccs2)cc1)N1CCN(c2ccccc2Cl)CC1 ZINC000003307010 194275146 /nfs/dbraw/zinc/27/51/46/194275146.db2.gz KCONFCSSGDLSRL-UHFFFAOYSA-N 0 2 461.996 4.165 50 0 JIAALN COc1ccccc1CNC(=O)c1ccc(NS(=O)(=O)c2ccc(Br)s2)cc1 ZINC000003325016 194282419 /nfs/dbraw/zinc/28/24/19/194282419.db2.gz JSRZCXGWWMPPLU-UHFFFAOYSA-N 0 2 481.393 4.250 50 0 JIAALN CCOc1cc(N2CCOCC2)c(OCC)cc1NS(=O)(=O)c1cccc(Cl)c1Cl ZINC000003370221 194305017 /nfs/dbraw/zinc/30/50/17/194305017.db2.gz ZEIOXPDDZVROBO-UHFFFAOYSA-N 0 2 475.394 4.428 50 0 JIAALN CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=S)Nc4ccccc4Cl)CC3)cc21 ZINC000003644920 194348276 /nfs/dbraw/zinc/34/82/76/194348276.db2.gz YMZMVKGMUVFYQD-UHFFFAOYSA-N 0 2 488.972 4.031 50 0 JIAALN Cc1ccc(S(=O)(=O)Nc2cc(-c3ccc(NS(=O)(=O)c4ccc(C)cc4)cc3)n[nH]2)cc1 ZINC000003991770 194368152 /nfs/dbraw/zinc/36/81/52/194368152.db2.gz PGWDLCAZQXIQIS-UHFFFAOYSA-N 0 2 482.587 4.295 50 0 JIAALN COc1ccccc1NS(=O)(=O)c1ccc(C)c(NS(=O)(=O)c2cccc(Cl)c2)c1 ZINC000012605379 195050842 /nfs/dbraw/zinc/05/08/42/195050842.db2.gz RMWUMQRKAHJZDE-UHFFFAOYSA-N 0 2 466.968 4.259 50 0 JIAALN CCN(CC)S(=O)(=O)c1ccc(OC(C)C)c(NS(=O)(=O)c2ccccc2C(F)(F)F)c1 ZINC000012630797 195062855 /nfs/dbraw/zinc/06/28/55/195062855.db2.gz HNKNZHSABDWHOL-UHFFFAOYSA-N 0 2 494.557 4.324 50 0 JIAALN Cc1ccccc1CN(C)C(=O)c1cccc(NC(=O)C[C@@H]2SC(N3CCCCC3)=NC2=O)c1 ZINC000012847130 195152643 /nfs/dbraw/zinc/15/26/43/195152643.db2.gz XLBXCMGBOQAXAL-QFIPXVFZSA-N 0 2 478.618 4.080 50 0 JIAALN Cc1ccccc1CN(C)C(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 ZINC000012847130 195152647 /nfs/dbraw/zinc/15/26/47/195152647.db2.gz XLBXCMGBOQAXAL-QFIPXVFZSA-N 0 2 478.618 4.080 50 0 JIAALN CC(=O)Nc1ccc(C)cc1-c1nnc(S[C@@H](C)C(=O)Nc2ccc(Cl)cc2)[nH]c1=O ZINC000021882679 519713488 /nfs/dbraw/zinc/71/34/88/519713488.db2.gz GLXZMLGCOQXNLY-LBPRGKRZSA-N 0 2 457.943 4.284 50 0 JIAALN CC(=O)Nc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2cccc(F)c2)cc1 ZINC000002260324 519731959 /nfs/dbraw/zinc/73/19/59/519731959.db2.gz FRUJBGBVCWFTSS-UHFFFAOYSA-N 0 2 451.483 4.272 50 0 JIAALN CC(C)CNC(=O)C1(c2ccc(NS(=O)(=O)c3ccc(Br)s3)cc2)CC1 ZINC000033115537 519733439 /nfs/dbraw/zinc/73/34/39/519733439.db2.gz AHBVENILPNWUEA-UHFFFAOYSA-N 0 2 457.415 4.115 50 0 JIAALN CCN(CC)C1=NC(=O)[C@H](CC(=O)Nc2cccc(C(=O)Nc3ccc(N(CC)CC)cc3)c2)S1 ZINC000016598567 520568651 /nfs/dbraw/zinc/56/86/51/520568651.db2.gz IJZAEDQVEWDSPF-QFIPXVFZSA-N 0 2 495.649 4.454 50 0 JIAALN CCN(CC)C1=NC(=O)C(CC(=O)Nc2cccc(C(=O)Nc3ccc(N(CC)CC)cc3)c2)S1 ZINC000016598567 520568662 /nfs/dbraw/zinc/56/86/62/520568662.db2.gz IJZAEDQVEWDSPF-QFIPXVFZSA-N 0 2 495.649 4.454 50 0 JIAALN CCC(=O)Nc1ccc(C)cc1-c1nnc(S[C@@H](C)C(=O)Nc2ccc(F)cc2)[nH]c1=O ZINC000021882714 521205116 /nfs/dbraw/zinc/20/51/16/521205116.db2.gz GNEXKJMWWWQFFX-ZDUSSCGKSA-N 0 2 455.515 4.160 50 0 JIAALN CCC(=O)Nc1ccccc1-c1nnc(S[C@H](C)C(=O)Nc2ccccc2C(F)(F)F)[nH]c1=O ZINC000045900333 521227738 /nfs/dbraw/zinc/22/77/38/521227738.db2.gz JLEHRBNVQYEJHX-GFCCVEGCSA-N 0 2 491.495 4.319 50 0 JIAALN Cc1cc(C)c2c(N)c(C(=O)Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)sc2n1 ZINC000006238726 524342974 /nfs/dbraw/zinc/34/29/74/524342974.db2.gz JCSHDOWJPNDUQR-UHFFFAOYSA-N 0 2 459.578 4.005 50 0 JIAALN O=C([O-])c1ccc(N2CCN(c3cccc[nH+]3)CC2)c(NC(=O)c2ccc(Br)cc2)c1 ZINC000021882323 526373477 /nfs/dbraw/zinc/37/34/77/526373477.db2.gz QHBJJEQRFDAUFB-UHFFFAOYSA-N 0 2 481.350 4.121 50 0 JIAALN Cc1nc2n(n1)C(=O)C([C@H](c1ccc(F)c(F)c1)N1CCN(c3ccccc3F)CC1)S2 ZINC000022627202 527207275 /nfs/dbraw/zinc/20/72/75/527207275.db2.gz REQDKKTWBSLSHO-IBGZPJMESA-N 0 2 459.497 4.134 50 0 JIAALN O=S(=O)(Nc1nc2ccccc2nc1N1CCC[C@@H](C(F)(F)F)C1)c1ccc(F)cc1 ZINC000009223524 527257662 /nfs/dbraw/zinc/25/76/62/527257662.db2.gz QAMHLMUEOQWSAH-CYBMUJFWSA-N 0 2 454.449 4.348 50 0 JIAALN O=C(Nn1c(=O)c2ccccc2[nH]c1=S)c1ccc(COc2ccc(Br)cc2)o1 ZINC000002789899 527541642 /nfs/dbraw/zinc/54/16/42/527541642.db2.gz AITWXROEHBLKIZ-UHFFFAOYSA-N 0 2 472.320 4.004 50 0 JIAALN Cc1nn(C)c(C)c1S(=O)(=O)Nc1ccc2sc(NC(=O)c3ccc(C)cc3)nc2c1 ZINC000033116495 527657288 /nfs/dbraw/zinc/65/72/88/527657288.db2.gz JRFDKWBSLUAXBI-UHFFFAOYSA-N 0 2 455.565 4.008 50 0 JIAALN Cc1cc(OCC(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)ccc1Br ZINC000000674588 553748136 /nfs/dbraw/zinc/74/81/36/553748136.db2.gz BAHKDIWHOORIRF-UHFFFAOYSA-N 0 2 482.381 4.032 50 0 JIAALN Cc1cc(C)n(NC(=O)c2cc3nc(-c4ccc(F)cc4)cc(C(F)(F)C(F)(F)F)n3n2)c(=O)c1 ZINC000002786253 554344566 /nfs/dbraw/zinc/34/45/66/554344566.db2.gz XALHRQVLXPDBBX-UHFFFAOYSA-N 0 2 495.383 4.352 50 0 JIAALN CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)CSc3nc4ccccc4s3)cc2)s1 ZINC000002995556 554421401 /nfs/dbraw/zinc/42/14/01/554421401.db2.gz GGEYVTHCLLGSMQ-UHFFFAOYSA-N 0 2 491.645 4.242 50 0 JIAALN COc1ccc(Cn2c(=O)c3ccc(C(=O)NCCSCc4ccccc4)cc3[nH]c2=S)cc1 ZINC000003632304 554468997 /nfs/dbraw/zinc/46/89/97/554468997.db2.gz ZGVWPYUKUBEIQM-UHFFFAOYSA-N 0 2 491.638 4.405 50 0 JIAALN O=C([O-])[C@H](Cc1ccccc1)NC(=O)N1CC[NH+](C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 ZINC000008970849 554843694 /nfs/dbraw/zinc/84/36/94/554843694.db2.gz PHWXZOUICNSUOU-DEOSSOPVSA-N 0 2 479.527 4.077 50 0 JIAALN O=C(NN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O)c1csc(-c2ccsc2)n1 ZINC000009216946 554985488 /nfs/dbraw/zinc/98/54/88/554985488.db2.gz NQWWNQNQQWNKAM-UHFFFAOYSA-N 0 2 460.540 4.012 50 0 JIAALN O=C(C[C@H]1SC(N2CCCC2)=NC1=O)Nc1ccc(C(=O)NCC23CC4CC(CC(C4)C2)C3)cc1 ZINC000009284242 555056994 /nfs/dbraw/zinc/05/69/94/555056994.db2.gz FGWQRSMQVIVLRZ-DBZFMOGVSA-N 0 2 494.661 4.055 50 0 JIAALN O=C(CC1SC(N2CCCC2)=NC1=O)Nc1ccc(C(=O)NCC23CC4CC(CC(C4)C2)C3)cc1 ZINC000009284242 555056997 /nfs/dbraw/zinc/05/69/97/555056997.db2.gz FGWQRSMQVIVLRZ-DBZFMOGVSA-N 0 2 494.661 4.055 50 0 JIAALN O=C(C[C@@H]1SC(N2CCCC2)=NC1=O)Nc1ccc(C(=O)N2CC=C(c3ccccc3)CC2)cc1 ZINC000009499428 555284000 /nfs/dbraw/zinc/28/40/00/555284000.db2.gz NRRCSGQLPDSMPZ-QHCPKHFHSA-N 0 2 488.613 4.039 50 0 JIAALN O=C(CC1SC(N2CCCC2)=NC1=O)Nc1ccc(C(=O)N2CC=C(c3ccccc3)CC2)cc1 ZINC000009499428 555284002 /nfs/dbraw/zinc/28/40/02/555284002.db2.gz NRRCSGQLPDSMPZ-QHCPKHFHSA-N 0 2 488.613 4.039 50 0 JIAALN C[C@@H](Sc1ccccc1)C(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 ZINC000009550333 555348683 /nfs/dbraw/zinc/34/86/83/555348683.db2.gz FQMSXVAYCLOJLR-MRXNPFEDSA-N 0 2 495.576 4.003 50 0 JIAALN CN(Cc1ccc(Cl)s1)C(=O)c1ccc(NC(=O)C[C@@H]2SC(N3CCCC3)=NC2=O)cc1 ZINC000013164252 555364186 /nfs/dbraw/zinc/36/41/86/555364186.db2.gz RLZJBQGMZDRWAA-KRWDZBQOSA-N 0 2 491.038 4.096 50 0 JIAALN CN(Cc1ccc(Cl)s1)C(=O)c1ccc(NC(=O)CC2SC(N3CCCC3)=NC2=O)cc1 ZINC000013164252 555364188 /nfs/dbraw/zinc/36/41/88/555364188.db2.gz RLZJBQGMZDRWAA-KRWDZBQOSA-N 0 2 491.038 4.096 50 0 JIAALN COc1ccccc1NS(=O)(=O)c1cccc(NS(=O)(=O)c2ccc(Cl)s2)c1 ZINC000009612999 555447486 /nfs/dbraw/zinc/44/74/86/555447486.db2.gz BEKHMDZPELOFCI-UHFFFAOYSA-N 0 2 458.970 4.012 50 0 JIAALN Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3cccc4c3O[C@H](C)[C@H]4C)cc2)nc(C)n1 ZINC000009781003 555500864 /nfs/dbraw/zinc/50/08/64/555500864.db2.gz CACBXZZEENOSNO-HUUCEWRRSA-N 0 2 452.536 4.031 50 0 JIAALN Cc1c(Cl)cccc1NS(=O)(=O)c1ccc2ncc(C(=O)N3CCCCCC3)c(O)c2c1 ZINC000020211938 555704904 /nfs/dbraw/zinc/70/49/04/555704904.db2.gz QNKHBYMVGCYWJE-UHFFFAOYSA-N 0 2 473.982 4.307 50 0 JIAALN Cc1c(Cl)cccc1NS(=O)(=O)c1ccc2[nH]cc(C(=O)N3CCCCCC3)c(=O)c2c1 ZINC000020211938 555704905 /nfs/dbraw/zinc/70/49/05/555704905.db2.gz QNKHBYMVGCYWJE-UHFFFAOYSA-N 0 2 473.982 4.307 50 0 JIAALN CCc1nc2sc([C@H](c3ccccc3F)N3CC[NH+](Cc4ccccc4)CC3)c([O-])n2n1 ZINC000022854702 555961219 /nfs/dbraw/zinc/96/12/19/555961219.db2.gz MKYRERCWHBLNGM-NRFANRHFSA-N 0 2 451.571 4.105 50 0 JIAALN COC(=O)c1c(=O)c2cc(C)ccc2[nH]c1SCC(=O)Nc1ccc(Br)cc1 ZINC000015731514 555974768 /nfs/dbraw/zinc/97/47/68/555974768.db2.gz VGNZFLSITLXESR-UHFFFAOYSA-N 0 2 461.337 4.116 50 0 JIAALN COC(=O)c1c(=O)c2cc(Cl)ccc2[nH]c1SCC(=O)Nc1cc(OC)cc(OC)c1 ZINC000015731471 555974774 /nfs/dbraw/zinc/97/47/74/555974774.db2.gz JHFQJWJFXZZJBP-UHFFFAOYSA-N 0 2 462.911 4.128 50 0 JIAALN CCN(Cc1ccc(OC)c(OC)c1)C(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1 ZINC000015817396 556009325 /nfs/dbraw/zinc/00/93/25/556009325.db2.gz CMXUEOCGNFNGQK-UHFFFAOYSA-N 0 2 460.577 4.228 50 0 JIAALN Cc1ccc(NS(=O)(=O)c2c(F)cc(F)c(Cl)c2F)cc1S(=O)(=O)N1CCCCC1 ZINC000012550917 556032477 /nfs/dbraw/zinc/03/24/77/556032477.db2.gz XMGZBAQKHZXSAK-UHFFFAOYSA-N 0 2 482.933 4.041 50 0 JIAALN COc1ccc(N2C(=O)NC(=O)C(=C(NCCc3c[nH]c4ccccc34)c3ccc(C)cc3)C2=O)cc1 ZINC000025182151 556203341 /nfs/dbraw/zinc/20/33/41/556203341.db2.gz XLJVYHPQFPYWDY-OCEACIFDSA-N 0 2 494.551 4.311 50 0 JIAALN COc1ccc(CCNc2nc3ccccc3nc2NS(=O)(=O)c2cccc(C)c2)cc1OC ZINC000017250377 556247857 /nfs/dbraw/zinc/24/78/57/556247857.db2.gz ACMXVGUQRLTCFV-UHFFFAOYSA-N 0 2 478.574 4.411 50 0 JIAALN CC(=O)Nc1c(C)cc(C)cc1-c1nnc(S[C@H](C)C(=O)Nc2ccc(F)cc2F)[nH]c1=O ZINC000064774501 569626561 /nfs/dbraw/zinc/62/65/61/569626561.db2.gz ZGSPMTYUMQBLCX-GFCCVEGCSA-N 0 2 473.505 4.217 50 0 JIAALN Cc1cc(F)ccc1NC(=O)[C@@H](C)Sc1nnc(-c2ccccc2NC(=O)C(C)C)c(=O)[nH]1 ZINC000064774613 569626876 /nfs/dbraw/zinc/62/68/76/569626876.db2.gz MBZRFNGFWDAXAD-CQSZACIVSA-N 0 2 469.542 4.406 50 0 JIAALN CCc1cccc(C)c1NC(=O)CSc1nnc(-c2cccc(C)c2NC(C)=O)c(=O)[nH]1 ZINC000064774876 569627168 /nfs/dbraw/zinc/62/71/68/569627168.db2.gz XNKHWHSDKKCZBB-UHFFFAOYSA-N 0 2 451.552 4.113 50 0 JIAALN CC(=O)Nc1ccc(C)cc1-c1nnc(SCC(=O)Nc2cccc(Br)c2)[nH]c1=O ZINC000064774906 569627220 /nfs/dbraw/zinc/62/72/20/569627220.db2.gz POLWFDANJIOKGZ-UHFFFAOYSA-N 0 2 488.367 4.004 50 0 JIAALN O=C(NC[C@H]1CCCO1)c1cccnc1Oc1ccc(NS(=O)(=O)c2ccc(Cl)s2)cc1 ZINC000065074590 569657173 /nfs/dbraw/zinc/65/71/73/569657173.db2.gz FADDGHMYHWRPGR-MRXNPFEDSA-N 0 2 493.994 4.298 50 0 JIAALN COc1ccc(NS(=O)(=O)c2cc(-c3nc(-c4cccc(F)c4)no3)cs2)cc1OC ZINC000065098018 569661662 /nfs/dbraw/zinc/66/16/62/569661662.db2.gz XVWJXFSODUTOGY-UHFFFAOYSA-N 0 2 461.496 4.422 50 0 JIAALN COc1ccc(C)cc1NS(=O)(=O)c1cc(-c2nc(C)c(C(=O)N3CCCCC3)s2)n(C)c1 ZINC000065137527 569668368 /nfs/dbraw/zinc/66/83/68/569668368.db2.gz BJRVLYCEGUKFPN-UHFFFAOYSA-N 0 2 488.635 4.201 50 0 JIAALN CCC(=O)Nc1ccccc1-c1nnc(S[C@@H](C)C(=O)Nc2cccc(C)c2C)[nH]c1=O ZINC000035377973 569685487 /nfs/dbraw/zinc/68/54/87/569685487.db2.gz YAJMNYNXCSOWEN-HNNXBMFYSA-N 0 2 451.552 4.329 50 0 JIAALN COc1ccc2occ([C@@H]3CC(=O)Oc4cc(O)c5c(=O)c(-c6ccc(O)cc6)coc5c43)c(=O)c2c1 ZINC000096114415 569733433 /nfs/dbraw/zinc/73/34/33/569733433.db2.gz BIRUHIUQHLZQSL-INIZCTEOSA-N 0 2 498.443 4.427 50 0 biogenic JIAALN COC(=O)C[C@@H](c1ccc(OC)c(O)c1)c1c(O)cc(=O)c2c(O)cc(-c3ccccc3)oc1-2 ZINC000096114846 569733932 /nfs/dbraw/zinc/73/39/32/569733932.db2.gz FNSJFCRPHHXGHA-INIZCTEOSA-N 0 2 462.454 4.280 50 0 biogenic JIAALN COC(=O)C[C@@H](c1ccc(OC)c(O)c1)c1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc21 ZINC000096114846 569733934 /nfs/dbraw/zinc/73/39/34/569733934.db2.gz FNSJFCRPHHXGHA-INIZCTEOSA-N 0 2 462.454 4.280 50 0 biogenic JIAALN COC(=O)C[C@@H](c1ccc(O)c(OC)c1)c1c(O)cc(=O)c2c(O)cc(-c3ccccc3)oc1-2 ZINC000096116394 569735315 /nfs/dbraw/zinc/73/53/15/569735315.db2.gz MDUIGXDVWYRFLK-INIZCTEOSA-N 0 2 462.454 4.280 50 0 biogenic JIAALN COC(=O)C[C@@H](c1ccc(O)c(OC)c1)c1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc21 ZINC000096116394 569735316 /nfs/dbraw/zinc/73/53/16/569735316.db2.gz MDUIGXDVWYRFLK-INIZCTEOSA-N 0 2 462.454 4.280 50 0 biogenic JIAALN CS(=O)(=O)Nc1nc2n(n1)[C@H](c1ccccc1Cl)CC(c1ccc(Br)cc1)=N2 ZINC000101070045 569781244 /nfs/dbraw/zinc/78/12/44/569781244.db2.gz IDNZICIAXXLKPS-INIZCTEOSA-N 0 2 480.775 4.122 50 0 JIAALN COc1ccc([C@@H]2CC(c3ccccc3)=Nc3nc(NS(=O)(=O)c4ccccc4)nn32)cc1 ZINC000101003465 569778888 /nfs/dbraw/zinc/77/88/88/569778888.db2.gz GJMTYDRZQGJODP-QFIPXVFZSA-N 0 2 459.531 4.144 50 0 JIAALN Cc1nc(-n2[nH]c(C)c(CCC(C)C)c2=O)sc1C(=O)N1CCN(c2ccccc2)CC1 ZINC000101501587 569800861 /nfs/dbraw/zinc/80/08/61/569800861.db2.gz XNVVFNOMTHCBRW-UHFFFAOYSA-N 0 2 453.612 4.202 50 0 JIAALN COc1ccc(-n2c(O)c(Cc3ccccc3)c(=O)nc2SCC(=O)Nc2ccccc2)cc1 ZINC000102644536 569814949 /nfs/dbraw/zinc/81/49/49/569814949.db2.gz CUEKKRKDMSUYLS-UHFFFAOYSA-N 0 2 473.554 4.268 50 0 JIAALN COc1cc(Br)c(S(=O)(=O)Nc2cccnc2Oc2ccccc2)cc1OC ZINC000040146668 569818273 /nfs/dbraw/zinc/81/82/73/569818273.db2.gz YYCHIHDAUNEQRC-UHFFFAOYSA-N 0 2 465.325 4.454 50 0 JIAALN OC(c1cccs1)=C1[C@H](c2ccccc2C(F)(F)F)NC(=S)N[C@]1(O)C(F)(F)F ZINC000103159747 569833500 /nfs/dbraw/zinc/83/35/00/569833500.db2.gz WCOQYTGEMKOZKA-SLEUVZQESA-N 0 2 454.417 4.036 50 0 JIAALN COC(=O)c1sccc1S(=O)(=O)Nc1ccc2c(c1)C(=O)N(C)c1cc(C)ccc1O2 ZINC000049508559 569848009 /nfs/dbraw/zinc/84/80/09/569848009.db2.gz FEVLTVBYSICMKO-UHFFFAOYSA-N 0 2 458.517 4.026 50 0 JIAALN OC(c1cccs1)=C1[C@H](c2ccc(Br)cc2)NC(=S)N[C@@]1(O)C(F)(F)F ZINC000169294123 569868134 /nfs/dbraw/zinc/86/81/34/569868134.db2.gz FOHCEMWNWDBGGA-HUBLWGQQSA-N 0 2 465.316 4.191 50 0 JIAALN CCC(NCCc1c[nH]c2ccccc12)=C1C(=O)NC(=O)N(c2cccc3ccccc32)C1=O ZINC000211017087 569876086 /nfs/dbraw/zinc/87/60/86/569876086.db2.gz TXCSQXNQPASSFD-FLFQWRMESA-N 0 2 452.514 4.400 50 0 JIAALN COc1cc(-c2cc(=N[C@@H](Cc3c[nH+]c[nH]3)C(=O)[O-])c3cc(Cl)c(C)cc3o2)ccc1O ZINC000238900008 570047437 /nfs/dbraw/zinc/04/74/37/570047437.db2.gz HPJMLMDISRNTQE-SFHVURJKSA-N 0 2 453.882 4.096 50 0 JIAALN COc1cc(-c2cc(=N[C@@H](Cc3c[nH]c[nH+]3)C(=O)[O-])c3cc(Cl)c(C)cc3o2)ccc1O ZINC000238900008 570047438 /nfs/dbraw/zinc/04/74/38/570047438.db2.gz HPJMLMDISRNTQE-SFHVURJKSA-N 0 2 453.882 4.096 50 0 JIAALN CCOc1ccccc1OCCCC(=O)Nc1ccc(S(=O)(=O)Nc2cc(C)nc(C)n2)cc1 ZINC000003443850 194326330 /nfs/dbraw/zinc/32/63/30/194326330.db2.gz GBCNWLFGYICXTR-UHFFFAOYSA-N 0 2 484.578 4.091 50 0 JIAALN O=C(C[C@@H]1SC(N2CCCCC2)=NC1=O)Nc1cccc(C(=O)N2CCC[C@H]2c2ccccc2)c1 ZINC000012756771 195108806 /nfs/dbraw/zinc/10/88/06/195108806.db2.gz PRZQNNSGQNZVJB-GOTSBHOMSA-N 0 2 490.629 4.476 50 0 JIAALN O=C(CC1SC(N2CCCCC2)=NC1=O)Nc1cccc(C(=O)N2CCC[C@H]2c2ccccc2)c1 ZINC000012756771 195108809 /nfs/dbraw/zinc/10/88/09/195108809.db2.gz PRZQNNSGQNZVJB-GOTSBHOMSA-N 0 2 490.629 4.476 50 0 JIAALN CCOc1ccc([C@H]2CCCN2C(=O)CCn2c(=O)c3ccc(Cl)cc3[nH]c2=S)cc1 ZINC000012794095 195134177 /nfs/dbraw/zinc/13/41/77/195134177.db2.gz IJYGTLILHOOVBQ-HXUWFJFHSA-N 0 2 457.983 4.491 50 0 JIAALN CCC(=O)Nc1ccc(C)cc1-c1nnc(SCC(=O)Nc2cc(C)cc(C)c2)[nH]c1=O ZINC000021882751 521202161 /nfs/dbraw/zinc/20/21/61/521202161.db2.gz BQGWLGRCFVRQCI-UHFFFAOYSA-N 0 2 451.552 4.249 50 0 JIAALN CN1C(=O)N[C@H](c2ccccc2C(F)(F)F)C(=C(O)c2cccs2)[C@@]1(O)C(F)(F)F ZINC000012495195 523721655 /nfs/dbraw/zinc/72/16/55/523721655.db2.gz YOGKZSBKWKTSAD-XJKCOSOUSA-N 0 2 452.376 4.213 50 0 JIAALN COc1ccc(F)cc1S(=O)(=O)Nc1cccc(-c2ccc(N3CCCCCC3)nn2)c1 ZINC000008610072 524325177 /nfs/dbraw/zinc/32/51/77/524325177.db2.gz FHMHXDKKZXDKLP-UHFFFAOYSA-N 0 2 456.543 4.473 50 0 JIAALN COc1ccc2nc(NS(=O)(=O)c3ccc(C)cc3)c(Nc3ccc(NC(C)=O)cc3)nc2c1 ZINC000016310430 525676943 /nfs/dbraw/zinc/67/69/43/525676943.db2.gz GEOQMSBEIZRKJV-UHFFFAOYSA-N 0 2 477.546 4.450 50 0 JIAALN O=S(=O)(Nc1ccc(S(=O)(=O)NC2CCCCC2)cc1)c1cc(Cl)ccc1Cl ZINC000009971421 527249365 /nfs/dbraw/zinc/24/93/65/527249365.db2.gz BXFFGEWMCFLLNO-UHFFFAOYSA-N 0 2 463.408 4.405 50 0 JIAALN O=C(Nc1ccccc1C(=O)N1CCCC1)c1ccc(NS(=O)(=O)c2cccs2)cc1 ZINC000016652378 527407414 /nfs/dbraw/zinc/40/74/14/527407414.db2.gz XHARRNJIZMKKTC-UHFFFAOYSA-N 0 2 455.561 4.037 50 0 JIAALN CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)c3cc4ccccc4cc3OC)cc2)s1 ZINC000000865017 553804111 /nfs/dbraw/zinc/80/41/11/553804111.db2.gz DUUDDLMRWLSZAW-UHFFFAOYSA-N 0 2 468.560 4.315 50 0 JIAALN CC[C@H](Oc1ccccc1)C(=O)Nc1ccc(S(=O)(=O)Nc2cnc3ccccc3n2)cc1 ZINC000000995075 553897261 /nfs/dbraw/zinc/89/72/61/553897261.db2.gz KLCDGGLWNVBHJR-QFIPXVFZSA-N 0 2 462.531 4.227 50 0 JIAALN Cc1cc(NS(=O)(=O)c2ccc(Nc3nc(-c4c(C)nc5ncccn54)cs3)cc2)no1 ZINC000001895792 554001063 /nfs/dbraw/zinc/00/10/63/554001063.db2.gz POVFZSXTQDBKEY-UHFFFAOYSA-N 0 2 467.536 4.002 50 0 JIAALN COc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2NCCc2ccc(OC)c(OC)c2)cc1 ZINC000002424722 554200436 /nfs/dbraw/zinc/20/04/36/554200436.db2.gz FUQBOCCRCJAMSQ-UHFFFAOYSA-N 0 2 494.573 4.111 50 0 JIAALN Cc1onc(-c2ccccc2)c1C(=O)Nc1ccc(S(=O)(=O)Nc2cc(C)nc(C)n2)cc1 ZINC000002739883 554320992 /nfs/dbraw/zinc/32/09/92/554320992.db2.gz GIYKLOLTJWXCPH-UHFFFAOYSA-N 0 2 463.519 4.110 50 0 JIAALN COc1ccc(CNC(=O)c2ccc3c(c2)[nH]c(=S)n(Cc2ccc(Cl)cc2)c3=O)cc1 ZINC000003051926 554424537 /nfs/dbraw/zinc/42/45/37/554424537.db2.gz JFHQNUGHFUQVFA-UHFFFAOYSA-N 0 2 465.962 4.326 50 0 JIAALN Cc1ccc(-c2nc(S(=O)(=O)CC(=O)Nc3ccc4c(c3)OCCO4)c(-c3ccccc3)[nH]2)cc1 ZINC000006150560 554511820 /nfs/dbraw/zinc/51/18/20/554511820.db2.gz MVUWTVOAVPXMOY-UHFFFAOYSA-N 0 2 489.553 4.236 50 0 JIAALN C[C@@H](OC(=O)c1ccccc1NS(=O)(=O)c1cccs1)C(=O)Nc1ccc(F)c(F)c1F ZINC000006260468 554523265 /nfs/dbraw/zinc/52/32/65/554523265.db2.gz VCMKJFDDZHQWCS-LLVKDONJSA-N 0 2 484.477 4.150 50 0 JIAALN Cc1cc2nc3s/c(=C/c4cc(Br)c(O)c(Br)c4)c(=O)n3c2cc1C ZINC000006794139 554557967 /nfs/dbraw/zinc/55/79/67/554557967.db2.gz VRJMMTLYOGGKAZ-VIZOYTHASA-N 0 2 480.181 4.304 50 0 JIAALN COc1cccc(NS(=O)(=O)c2ccc3ncc(C(=O)N(CC(C)C)CC(C)C)c(O)c3c2)c1 ZINC000008813767 554696330 /nfs/dbraw/zinc/69/63/30/554696330.db2.gz BKKMUPIIIMIKBX-UHFFFAOYSA-N 0 2 485.606 4.092 50 0 JIAALN COc1cccc(NS(=O)(=O)c2ccc3[nH]cc(C(=O)N(CC(C)C)CC(C)C)c(=O)c3c2)c1 ZINC000008813767 554696331 /nfs/dbraw/zinc/69/63/31/554696331.db2.gz BKKMUPIIIMIKBX-UHFFFAOYSA-N 0 2 485.606 4.092 50 0 JIAALN Cc1nc(SCC(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)[nH]c1Cc1ccccc1 ZINC000008826031 554714950 /nfs/dbraw/zinc/71/49/50/554714950.db2.gz DSPYQXMDXBEDKT-UHFFFAOYSA-N 0 2 499.643 4.297 50 0 JIAALN Cc1[nH]c(SCC(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)nc1Cc1ccccc1 ZINC000008826031 554714952 /nfs/dbraw/zinc/71/49/52/554714952.db2.gz DSPYQXMDXBEDKT-UHFFFAOYSA-N 0 2 499.643 4.297 50 0 JIAALN Cn1c(=O)oc2cc(S(=O)(=O)Nc3ccccc3C(=O)Cc3ccccc3)c(Cl)cc21 ZINC000008995575 554856388 /nfs/dbraw/zinc/85/63/88/554856388.db2.gz IFBLMRMPZQTNSB-UHFFFAOYSA-N 0 2 456.907 4.011 50 0 JIAALN COc1ccccc1NS(=O)(=O)c1cccc(NS(=O)(=O)c2ccc3ccccc3c2)c1 ZINC000009126186 554919579 /nfs/dbraw/zinc/91/95/79/554919579.db2.gz NPRXCOGZMCIBRF-UHFFFAOYSA-N 0 2 468.556 4.450 50 0 JIAALN O=C1NC(=Cc2cc(Cl)c(O)c(I)c2)C(=O)N1c1cccc(Cl)c1 ZINC000009323337 555096504 /nfs/dbraw/zinc/09/65/04/555096504.db2.gz ABJJGERUHFYULE-AWNIVKPZSA-N 0 2 475.069 4.401 50 0 JIAALN Cc1ccccc1CN(C)C(=O)c1ccc(NC(=O)C[C@@H]2SC(N3CCCCC3)=NC2=O)cc1 ZINC000009515143 555306149 /nfs/dbraw/zinc/30/61/49/555306149.db2.gz CHXADVPLBUYIQU-QFIPXVFZSA-N 0 2 478.618 4.080 50 0 JIAALN Cc1ccccc1CN(C)C(=O)c1ccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)cc1 ZINC000009515143 555306151 /nfs/dbraw/zinc/30/61/51/555306151.db2.gz CHXADVPLBUYIQU-QFIPXVFZSA-N 0 2 478.618 4.080 50 0 JIAALN C[C@H](Sc1ccccc1)C(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 ZINC000009550332 555348827 /nfs/dbraw/zinc/34/88/27/555348827.db2.gz FQMSXVAYCLOJLR-INIZCTEOSA-N 0 2 495.576 4.003 50 0 JIAALN Cc1ccc(-n2nnnc2Sc2nc3ccccc3nc2NS(=O)(=O)c2ccccc2C)cc1 ZINC000013150285 555355327 /nfs/dbraw/zinc/35/53/27/555355327.db2.gz IRPHCIORHBIWAE-UHFFFAOYSA-N 0 2 489.586 4.174 50 0 JIAALN O=C(CSC1=Nc2ccc(F)cc2S(=O)(=O)N1)Nc1cc(C(F)(F)F)ccc1Cl ZINC000009762001 555487094 /nfs/dbraw/zinc/48/70/94/555487094.db2.gz MMZJYLRNUBVTGQ-UHFFFAOYSA-N 0 2 467.853 4.340 50 0 JIAALN COc1ccccc1NS(=O)(=O)c1cc(NC(=O)c2ccc(COC(C)=O)cc2)ccc1Cl ZINC000009793960 555512182 /nfs/dbraw/zinc/51/21/82/555512182.db2.gz VKNAOEGVRUKFDI-UHFFFAOYSA-N 0 2 488.949 4.465 50 0 JIAALN COc1ccc(C)cc1NC(=O)Cc1csc(NS(=O)(=O)c2ccc(Cl)cc2)n1 ZINC000009828540 555526093 /nfs/dbraw/zinc/52/60/93/555526093.db2.gz KIQBBSSEKGRXGZ-UHFFFAOYSA-N 0 2 451.957 4.096 50 0 JIAALN O=C(Cc1csc(NS(=O)(=O)c2ccc(Cl)cc2)n1)Nc1cccc2ncccc21 ZINC000013690375 555584149 /nfs/dbraw/zinc/58/41/49/555584149.db2.gz WZQHXIOMQXZDEC-UHFFFAOYSA-N 0 2 458.952 4.327 50 0 JIAALN C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(NS(=O)(=O)c3cc(Cl)ccc3Cl)cc2)C1 ZINC000013949237 555658696 /nfs/dbraw/zinc/65/86/96/555658696.db2.gz CGMBYLHDRJGVQW-ZIAGYGMSSA-N 0 2 477.435 4.461 50 0 JIAALN O=S(=O)(Nc1nc2ccccc2nc1NCc1ccc(-n2cccn2)nc1)c1cccc(Cl)c1 ZINC000014314019 555794368 /nfs/dbraw/zinc/79/43/68/555794368.db2.gz AAVUONCEEGYTLN-UHFFFAOYSA-N 0 2 491.964 4.277 50 0 JIAALN O=C(c1ccco1)N1CCN([C@@H](c2ccc(F)cc2)C2Sc3nc(-c4ccco4)nn3C2=O)CC1 ZINC000022852267 555959655 /nfs/dbraw/zinc/95/96/55/555959655.db2.gz ZZPSPAFOCAWPNE-IBGZPJMESA-N 0 2 493.520 4.036 50 0 JIAALN O=C1CCCN1c1ccccc1NS(=O)(=O)c1cc(Br)ccc1Br ZINC000012557186 556044616 /nfs/dbraw/zinc/04/46/16/556044616.db2.gz CTKGNNOUHXCZFY-UHFFFAOYSA-N 0 2 474.174 4.139 50 0 JIAALN O=C1NC(=CC2C(=O)N(c3ccc([N+](=O)[O-])cc3)N=C2c2ccccc2)C(=O)N1Cc1ccc(F)cc1 ZINC000016534113 556142345 /nfs/dbraw/zinc/14/23/45/556142345.db2.gz ARDRKORIUDTKQP-HMAPJEAMSA-N 0 2 499.458 4.385 50 0 JIAALN O=C1NC(=Cc2c(=O)n(-c3ccc([N+](=O)[O-])cc3)[nH]c2-c2ccccc2)C(=O)N1Cc1ccc(F)cc1 ZINC000016534113 556142349 /nfs/dbraw/zinc/14/23/49/556142349.db2.gz ARDRKORIUDTKQP-HMAPJEAMSA-N 0 2 499.458 4.385 50 0 JIAALN C[C@H](NC(=O)c1ccc(NC(=O)C[C@@H]2SC(N3CCCC3)=NC2=O)cc1)c1cc2ccccc2o1 ZINC000012942319 556155157 /nfs/dbraw/zinc/15/51/57/556155157.db2.gz QGJNKTDZFQIPOO-AOMKIAJQSA-N 0 2 490.585 4.346 50 0 JIAALN C[C@H](NC(=O)c1ccc(NC(=O)CC2SC(N3CCCC3)=NC2=O)cc1)c1cc2ccccc2o1 ZINC000012942319 556155162 /nfs/dbraw/zinc/15/51/62/556155162.db2.gz QGJNKTDZFQIPOO-AOMKIAJQSA-N 0 2 490.585 4.346 50 0 JIAALN Cc1ccc(C)c(S(=O)(=O)Nc2nc3ccccc3nc2NCc2ccc3c(c2)OCO3)c1 ZINC000017245747 556246211 /nfs/dbraw/zinc/24/62/11/556246211.db2.gz DRASXYIJCAMSIQ-UHFFFAOYSA-N 0 2 462.531 4.388 50 0 JIAALN COc1ccccc1NS(=O)(=O)c1cc(NC(=O)COc2ccccc2C)ccc1Cl ZINC000013074084 556274582 /nfs/dbraw/zinc/27/45/82/556274582.db2.gz BQPFRGKNQRBBKK-UHFFFAOYSA-N 0 2 460.939 4.475 50 0 JIAALN Cc1c(C(=O)Nc2cccc(C)c2)sc2[nH]c(-c3cc4ccc(O)cc4oc3=O)nc(=O)c12 ZINC000008588213 562941297 /nfs/dbraw/zinc/94/12/97/562941297.db2.gz AHBXKUXNJSLOSD-UHFFFAOYSA-N 0 2 459.483 4.333 50 0 JIAALN CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccco4)c3[C@H]2c2ccc(C(=O)OC)cc2)cc1 ZINC000008595797 562944194 /nfs/dbraw/zinc/94/41/94/562944194.db2.gz NFCMUHNNJDNPFT-HSZRJFAPSA-N 0 2 471.469 4.383 50 0 JIAALN Cc1noc(C)c1S(=O)(=O)Nc1ccc(C(=O)Nc2ccc(Br)cc2)cc1 ZINC000008595856 562944198 /nfs/dbraw/zinc/94/41/98/562944198.db2.gz YSAIOFHFNCVXPL-UHFFFAOYSA-N 0 2 450.314 4.107 50 0 JIAALN O=C(NC1CCCCC1)c1c[nH]c2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2c1=O ZINC000006181425 569588506 /nfs/dbraw/zinc/58/85/06/569588506.db2.gz JSQBNGNXBHWUFB-UHFFFAOYSA-N 0 2 493.507 4.410 50 0 JIAALN O=C(NC1CCCCC1)c1cnc2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2c1O ZINC000006181425 569588507 /nfs/dbraw/zinc/58/85/07/569588507.db2.gz JSQBNGNXBHWUFB-UHFFFAOYSA-N 0 2 493.507 4.410 50 0 JIAALN Cc1ccc(C(=O)Nc2ccc(N3CC[NH+](CC(=O)Nc4cccc(C)c4)CC3)cc2C(=O)[O-])cc1 ZINC000064589315 569620799 /nfs/dbraw/zinc/62/07/99/569620799.db2.gz IZVJJVIFERMPKO-UHFFFAOYSA-N 0 2 486.572 4.015 50 0 JIAALN Cc1cccc(NC(=O)C[NH+]2CCN(c3ccc(NC(=O)c4ccccc4C)c(C(=O)[O-])c3)CC2)c1 ZINC000064589603 569621132 /nfs/dbraw/zinc/62/11/32/569621132.db2.gz HIVLLOBCRAFMHK-UHFFFAOYSA-N 0 2 486.572 4.015 50 0 JIAALN COc1ccc(NC(=O)CSc2nnc(-c3cc(C)cc(C)c3NC(C)=O)c(=O)[nH]2)cc1Cl ZINC000064774473 569626401 /nfs/dbraw/zinc/62/64/01/569626401.db2.gz LOXRKMPWVSBMQF-UHFFFAOYSA-N 0 2 487.969 4.212 50 0 JIAALN CC(=O)Nc1c(C)cc(C)cc1-c1nnc(S[C@H](C)C(=O)Nc2c(F)cccc2F)[nH]c1=O ZINC000064774499 569626527 /nfs/dbraw/zinc/62/65/27/569626527.db2.gz RGEJOGLKMKJAOY-GFCCVEGCSA-N 0 2 473.505 4.217 50 0 JIAALN CN1C(=O)N[C@H](c2ccccc2C(F)(F)F)C(=C(O)c2cccs2)[C@]1(O)C(F)(F)F ZINC000033734135 569632633 /nfs/dbraw/zinc/63/26/33/569632633.db2.gz YOGKZSBKWKTSAD-IOASZLSFSA-N 0 2 452.376 4.213 50 0 JIAALN COc1ccccc1NS(=O)(=O)c1cc(-c2nc(C)c(C(=O)N3CCCCC3)s2)n(C)c1C ZINC000065036028 569652856 /nfs/dbraw/zinc/65/28/56/569652856.db2.gz WJQMEWIUSXXSDT-UHFFFAOYSA-N 0 2 488.635 4.201 50 0 JIAALN COc1cccc(COc2ccc(-c3nnc(CCC(=O)N(C)Cc4ccccc4)c(=O)[nH]3)cc2)c1 ZINC000034763206 569658140 /nfs/dbraw/zinc/65/81/40/569658140.db2.gz OVEBSIFHCFLLAU-UHFFFAOYSA-N 0 2 484.556 4.423 50 0 JIAALN CC[C@H](Sc1nnc(-c2ccccc2NC(C)=O)c(=O)[nH]1)C(=O)Nc1ccc(OC)c(Cl)c1 ZINC000035377894 569685338 /nfs/dbraw/zinc/68/53/38/569685338.db2.gz UZCZOJHQSRQXRR-SFHVURJKSA-N 0 2 487.969 4.374 50 0 JIAALN CC[C@@H](Sc1nnc(-c2ccccc2NC(C)=O)c(=O)[nH]1)C(=O)Nc1c(F)c(F)cc(F)c1F ZINC000035377897 569685353 /nfs/dbraw/zinc/68/53/53/569685353.db2.gz QZNOUCMSJIDSTG-CQSZACIVSA-N 0 2 495.458 4.268 50 0 JIAALN CC[C@@H](Sc1nnc(-c2ccccc2NC(C)=O)c(=O)[nH]1)C(=O)Nc1ccc(Cl)cc1 ZINC000035377891 569685372 /nfs/dbraw/zinc/68/53/72/569685372.db2.gz CAAQFARRFSPOCB-QGZVFWFLSA-N 0 2 457.943 4.365 50 0 JIAALN CC[C@H](Sc1nnc(-c2ccccc2NC(C)=O)c(=O)[nH]1)C(=O)Nc1ccc(C)cc1C ZINC000035377920 569685528 /nfs/dbraw/zinc/68/55/28/569685528.db2.gz LRIOKUYORKZGMN-IBGZPJMESA-N 0 2 451.552 4.329 50 0 JIAALN CCC(=O)Nc1ccccc1-c1nnc(S[C@H](CC)C(=O)Nc2cccc(OC)c2)[nH]c1=O ZINC000035377947 569685592 /nfs/dbraw/zinc/68/55/92/569685592.db2.gz FJBYAKKICLIKOI-GOSISDBHSA-N 0 2 467.551 4.111 50 0 JIAALN COc1ccc2occ([C@H]3CC(=O)Oc4cc(O)c5c(=O)c(-c6ccc(O)cc6)coc5c43)c(=O)c2c1 ZINC000096114416 569733437 /nfs/dbraw/zinc/73/34/37/569733437.db2.gz BIRUHIUQHLZQSL-MRXNPFEDSA-N 0 2 498.443 4.427 50 0 biogenic JIAALN COC(=O)C[C@H](c1ccc2c(c1)OCO2)c1c(O)ccc2c(=O)c(-c3ccc(O)cc3)coc21 ZINC000096115367 569734531 /nfs/dbraw/zinc/73/45/31/569734531.db2.gz RFJHHZKIXDNIHQ-GOSISDBHSA-N 0 2 460.438 4.295 50 0 biogenic JIAALN COC(=O)C[C@H](c1cc2ccccc2[nH]c1=O)c1c(O)ccc2c(=O)c(-c3ccc(O)cc3)coc21 ZINC000096115741 569734735 /nfs/dbraw/zinc/73/47/35/569734735.db2.gz RYZAKSZUAUZTFU-LJQANCHMSA-N 0 2 483.476 4.408 50 0 biogenic JIAALN CCC(NCCc1c[nH]c2ccccc12)=C1C(=O)NC(=O)N(c2cccc3ccccc32)C1=O ZINC000096580381 569741694 /nfs/dbraw/zinc/74/16/94/569741694.db2.gz TXCSQXNQPASSFD-DARPEHSRSA-N 0 2 452.514 4.400 50 0 JIAALN Cn1c(O)c(C2=Nc3ccccc3S[C@H](c3ccc4c(c3)OCO4)C2)c(=O)n(C)c1=S ZINC000101495405 569800324 /nfs/dbraw/zinc/80/03/24/569800324.db2.gz DRKLHOFKJDJJGU-SFHVURJKSA-N 0 2 453.545 4.245 50 0 JIAALN CCCCn1c(=O)[nH]c(O)c(C2=Nc3ccccc3S[C@H](c3cc(OC)ccc3OC)C2)c1=O ZINC000101495398 569800421 /nfs/dbraw/zinc/80/04/21/569800421.db2.gz SXOXHZGZJQCPCK-NRFANRHFSA-N 0 2 481.574 4.417 50 0 JIAALN CCCCn1c(O)c(C2=Nc3ccccc3S[C@H](c3cc(OC)ccc3OC)C2)c(=O)[nH]c1=O ZINC000101495398 569800423 /nfs/dbraw/zinc/80/04/23/569800423.db2.gz SXOXHZGZJQCPCK-NRFANRHFSA-N 0 2 481.574 4.417 50 0 JIAALN O=C1c2cc(NS(=O)(=O)c3ccc(Br)s3)ccc2OCC[C@H]2CCCCN12 ZINC000049464355 569848114 /nfs/dbraw/zinc/84/81/14/569848114.db2.gz NGVJTQKOHXNVJB-CYBMUJFWSA-N 0 2 471.398 4.089 50 0 JIAALN COC(=O)c1ccc([C@H]2CC(=O)Oc3cc(O)c4c(=O)cc(-c5ccc(OC)c(O)c5)oc4c32)cc1 ZINC000217792426 569881606 /nfs/dbraw/zinc/88/16/06/569881606.db2.gz ICXZYTIWQXBMPN-MRXNPFEDSA-N 0 2 488.448 4.107 50 0 biogenic JIAALN Cc1cc(NS(=O)(=O)c2ccc(NC(=O)COc3ccccc3C(C)(C)C)cc2)nc(C)n1 ZINC000000944188 193988571 /nfs/dbraw/zinc/98/85/71/193988571.db2.gz DGGPFEJYRCJJRI-UHFFFAOYSA-N 0 2 468.579 4.209 50 0 JIAALN CCOc1cc(C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)cc(OCC)c1OCC ZINC000001774971 194137789 /nfs/dbraw/zinc/13/77/89/194137789.db2.gz RLMCMSIYXCSWRS-UHFFFAOYSA-N 0 2 491.591 4.392 50 0 JIAALN COc1ccccc1NS(=O)(=O)c1cccc2c1cccc2S(=O)(=O)Nc1ccccc1OC ZINC000003090139 194224728 /nfs/dbraw/zinc/22/47/28/194224728.db2.gz VLWIWZCDKSHTFU-UHFFFAOYSA-N 0 2 498.582 4.459 50 0 JIAALN CC(=O)Nc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc(N(C)C)cc2)cc1 ZINC000003212582 194239778 /nfs/dbraw/zinc/23/97/78/194239778.db2.gz ABGIDLMVECCIKK-UHFFFAOYSA-N 0 2 476.562 4.199 50 0 JIAALN COc1ccc(NS(=O)(=O)c2cc(Br)ccc2Br)c(OC)c1 ZINC000003412386 194316019 /nfs/dbraw/zinc/31/60/19/194316019.db2.gz AXFBDWWTVCHAEA-UHFFFAOYSA-N 0 2 451.136 4.030 50 0 JIAALN O=C(NCc1ccc(N2CCCC2=O)cc1)c1ccc(NS(=O)(=O)c2ccc(Cl)s2)cc1 ZINC000009638020 194841118 /nfs/dbraw/zinc/84/11/18/194841118.db2.gz WAXOKUYPYGOBSR-UHFFFAOYSA-N 0 2 490.006 4.259 50 0 JIAALN Cc1ccc(NC(=O)CN(C)C(=O)c2ccc(NS(=O)(=O)c3ccc(Cl)s3)cc2)cc1 ZINC000009670125 194871460 /nfs/dbraw/zinc/87/14/60/194871460.db2.gz CIRGYSLUCVCFHQ-UHFFFAOYSA-N 0 2 477.995 4.221 50 0 JIAALN O=C(CSc1ccc(Br)cc1)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC000012604855 195049914 /nfs/dbraw/zinc/04/99/14/195049914.db2.gz OCKPBXIHYJWOLP-UHFFFAOYSA-N 0 2 484.422 4.437 50 0 JIAALN COc1ccccc1NS(=O)(=O)c1ccc(C)c(NS(=O)(=O)c2ccc(F)c(F)c2F)c1 ZINC000012605178 195050502 /nfs/dbraw/zinc/05/05/02/195050502.db2.gz LQPNOQUFIYJPTK-UHFFFAOYSA-N 0 2 486.493 4.023 50 0 JIAALN CCN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(NS(=O)(=O)c2cc(C)sc2C)c1 ZINC000012605358 195050521 /nfs/dbraw/zinc/05/05/21/195050521.db2.gz QGHGAZIAKMTXJT-UHFFFAOYSA-N 0 2 480.633 4.390 50 0 JIAALN O=S(=O)(Nc1ccccc1NS(=O)(=O)c1cccc(Br)c1)c1ccc(F)cc1 ZINC000012605614 195051316 /nfs/dbraw/zinc/05/13/16/195051316.db2.gz PLNCMFKKYUNHIF-UHFFFAOYSA-N 0 2 485.356 4.190 50 0 JIAALN CCNc1ccc(C(=O)OCC)cc1NS(=O)(=O)c1cc(Br)ccc1OCC ZINC000012771515 195118029 /nfs/dbraw/zinc/11/80/29/195118029.db2.gz QQTJICTUXQQNNL-UHFFFAOYSA-N 0 2 471.373 4.257 50 0 JIAALN CCOc1ccccc1NS(=O)(=O)c1cc(-c2nc(C)cs2)n(CC(=O)N2CCCCC2)c1 ZINC000033307733 521553298 /nfs/dbraw/zinc/55/32/98/521553298.db2.gz DCOMJWJAFLAOKG-UHFFFAOYSA-N 0 2 488.635 4.132 50 0 JIAALN C[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(NS(=O)(=O)c3cccc(Cl)c3Cl)cc2)C1 ZINC000006088404 524886818 /nfs/dbraw/zinc/88/68/18/524886818.db2.gz WFPOYLXDQPKBTI-KBPBESRZSA-N 0 2 477.435 4.461 50 0 JIAALN Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)CCCN3S(=O)(=O)c2cccs2)s1 ZINC000017121708 525609548 /nfs/dbraw/zinc/60/95/48/525609548.db2.gz KGISREYTXFFFAH-UHFFFAOYSA-N 0 2 454.620 4.060 50 0 JIAALN Cc1c2cc(C)c(C)c(S(=O)(=O)Nc3cc(C)ccc3C)c2oc1C(=O)N1CCOCC1 ZINC000065010807 525942406 /nfs/dbraw/zinc/94/24/06/525942406.db2.gz HDCCQZQHLIBCHL-UHFFFAOYSA-N 0 2 456.564 4.248 50 0 JIAALN COc1c2c(cc3c1[C@@H](c1c(=O)[nH]c(=S)n(-c4cccc5ccccc54)c1O)N(C)CC3)OCO2 ZINC000002120159 554055323 /nfs/dbraw/zinc/05/53/23/554055323.db2.gz VNMLFDCWKREWBR-NRFANRHFSA-N 0 2 489.553 4.068 50 0 biogenic JIAALN O=C(CCCCCn1c(=O)c2cc3c(cc2[nH]c1=S)OCO3)NCCc1ccccc1Cl ZINC000002974403 554414981 /nfs/dbraw/zinc/41/49/81/554414981.db2.gz QFPWYDSGVSHMBN-UHFFFAOYSA-N 0 2 473.982 4.360 50 0 JIAALN O=C(c1ccc2c(c1)[nH]c(=S)n(Cc1ccc3c(c1)OCO3)c2=O)N1CC=C(c2ccccc2)CC1 ZINC000003052022 554424761 /nfs/dbraw/zinc/42/47/61/554424761.db2.gz KOAAOTBGDJIBSR-UHFFFAOYSA-N 0 2 497.576 4.392 50 0 JIAALN O=C(NCc1ccco1)c1ccc2c(=O)n(Cc3cccc(Br)c3)c(=S)[nH]c2c1 ZINC000003632161 554468916 /nfs/dbraw/zinc/46/89/16/554468916.db2.gz IFUFPXXMQBSEST-UHFFFAOYSA-N 0 2 470.348 4.019 50 0 JIAALN Cc1ccc(S(=O)(=O)N2CCc3ccc(NS(=O)(=O)c4ccc(Cl)s4)cc3C2)cc1 ZINC000008839994 554740042 /nfs/dbraw/zinc/74/00/42/554740042.db2.gz QPRXNKTWTOYNGI-UHFFFAOYSA-N 0 2 483.036 4.258 50 0 JIAALN Cc1cccc(NC(=O)c2oc3ccccc3c2NC(=O)c2nc(S(C)(=O)=O)ncc2Cl)c1 ZINC000008915216 554808423 /nfs/dbraw/zinc/80/84/23/554808423.db2.gz IUILAIGRQVZGSI-UHFFFAOYSA-N 0 2 484.921 4.093 50 0 JIAALN O=C(Nc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)cc1)c1ccco1 ZINC000009367445 555129445 /nfs/dbraw/zinc/12/94/45/555129445.db2.gz OQTLZZBEZSOHEP-UHFFFAOYSA-N 0 2 468.516 4.042 50 0 JIAALN O=C(C[C@@H]1SC(N2CCCCC2)=NC1=O)Nc1cccc(C(=O)N[C@H]2CCCc3ccccc32)c1 ZINC000009416331 555183854 /nfs/dbraw/zinc/18/38/54/555183854.db2.gz KHTRRLHWLUWLBZ-GOTSBHOMSA-N 0 2 490.629 4.307 50 0 JIAALN O=C(CC1SC(N2CCCCC2)=NC1=O)Nc1cccc(C(=O)N[C@H]2CCCc3ccccc32)c1 ZINC000009416331 555183856 /nfs/dbraw/zinc/18/38/56/555183856.db2.gz KHTRRLHWLUWLBZ-GOTSBHOMSA-N 0 2 490.629 4.307 50 0 JIAALN COc1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1NS(=O)(=O)c1cccc(F)c1 ZINC000009493347 555275080 /nfs/dbraw/zinc/27/50/80/555275080.db2.gz VPKVAUVTGHGAPK-UHFFFAOYSA-N 0 2 470.931 4.089 50 0 JIAALN O=C(NN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O)c1csc(-c2ccc(F)cc2)n1 ZINC000013164726 555366379 /nfs/dbraw/zinc/36/63/79/555366379.db2.gz CTTBZLGCCNHHKI-UHFFFAOYSA-N 0 2 472.501 4.090 50 0 JIAALN COC(=O)c1ccc(NC(=O)c2ccc3nc(NS(=O)(=O)c4ccccc4)sc3c2)cc1 ZINC000013571659 555510280 /nfs/dbraw/zinc/51/02/80/555510280.db2.gz KDAMQKLFUKEUCL-UHFFFAOYSA-N 0 2 467.528 4.136 50 0 JIAALN CCOc1ccccc1NC(=O)Cc1csc(NS(=O)(=O)c2ccc(Cl)cc2)n1 ZINC000009828528 555526107 /nfs/dbraw/zinc/52/61/07/555526107.db2.gz YBQKNKHEIAPKBK-UHFFFAOYSA-N 0 2 451.957 4.177 50 0 JIAALN COc1ccc(NC(=O)c2cnn3c2N=C(c2c(O)cc(C)oc2=O)C[C@H]3c2cccs2)cc1 ZINC000013592900 555528235 /nfs/dbraw/zinc/52/82/35/555528235.db2.gz WDXUBHMIDGHBFI-SFHVURJKSA-N 0 2 476.514 4.287 50 0 JIAALN O=S(=O)(Nc1ccccn1)c1ccc(Nc2ncnc3ccc(Br)cc32)cc1 ZINC000011990853 555877814 /nfs/dbraw/zinc/87/78/14/555877814.db2.gz GWPWWDDADURGED-UHFFFAOYSA-N 0 2 456.325 4.332 50 0 JIAALN COc1cccc(CNC(=O)CSc2[nH]c(-c3ccccc3)nc2S(=O)(=O)c2ccccc2)c1 ZINC000012112496 555908887 /nfs/dbraw/zinc/90/88/87/555908887.db2.gz JTXTYXLNGJSZNJ-UHFFFAOYSA-N 0 2 493.610 4.327 50 0 JIAALN COc1cccc(CNC(=O)CSc2nc(-c3ccccc3)[nH]c2S(=O)(=O)c2ccccc2)c1 ZINC000012112496 555908889 /nfs/dbraw/zinc/90/88/89/555908889.db2.gz JTXTYXLNGJSZNJ-UHFFFAOYSA-N 0 2 493.610 4.327 50 0 JIAALN CCc1ccc(S(=O)(=O)Nc2ccc3c(c2)CCCN3S(=O)(=O)c2ccc(F)cc2)s1 ZINC000022666466 555942234 /nfs/dbraw/zinc/94/22/34/555942234.db2.gz KJZYVVMEPLFENR-UHFFFAOYSA-N 0 2 480.608 4.392 50 0 JIAALN O=C(Cc1ccc(NS(=O)(=O)c2c(Cl)cccc2Cl)cc1)NCc1ccc2c(c1)OCO2 ZINC000012541698 556016240 /nfs/dbraw/zinc/01/62/40/556016240.db2.gz FMHBIVOJCNPGSU-UHFFFAOYSA-N 0 2 493.368 4.382 50 0 JIAALN O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1ccc(OCc2cscn2)cc1 ZINC000012552525 556035608 /nfs/dbraw/zinc/03/56/08/556035608.db2.gz HQNVLLKRRGBTBG-UHFFFAOYSA-N 0 2 472.573 4.232 50 0 JIAALN O=C(Cc1ccc(NS(=O)(=O)c2c(Cl)cccc2Cl)cc1)NCc1cccnc1 ZINC000012552537 556035662 /nfs/dbraw/zinc/03/56/62/556035662.db2.gz MCPHMVXPNGIRPA-UHFFFAOYSA-N 0 2 450.347 4.048 50 0 JIAALN O=C(NCc1ccc(OCC(F)(F)F)cc1)c1ccc(NS(=O)(=O)c2cccs2)cc1 ZINC000012584001 556081392 /nfs/dbraw/zinc/08/13/92/556081392.db2.gz UKQJVOUQZYJZAU-UHFFFAOYSA-N 0 2 470.494 4.420 50 0 JIAALN O=C(CCCNC(=O)c1ccsc1)Nc1cc(Cl)ccc1NS(=O)(=O)c1ccccc1F ZINC000025130758 556180405 /nfs/dbraw/zinc/18/04/05/556180405.db2.gz DZKMBGWMSHPPPW-UHFFFAOYSA-N 0 2 495.985 4.490 50 0 JIAALN COc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc(OC)c(OC)c2)cc1 ZINC000017208304 556241497 /nfs/dbraw/zinc/24/14/97/556241497.db2.gz JKFLMMXERSHPJF-UHFFFAOYSA-N 0 2 466.519 4.200 50 0 JIAALN CC(=O)c1ccc(-c2ccc([C@@H]3NC(=O)N[C@@](O)(C(F)(F)F)C3=C(O)c3cccs3)o2)cc1 ZINC000027664421 556303717 /nfs/dbraw/zinc/30/37/17/556303717.db2.gz KZLUMMBAIZJELT-WFXMLNOXSA-N 0 2 478.448 4.315 50 0 JIAALN O=C([O-])CCC(=O)OCC[NH+]1CCN([C@H]2Cc3cc(Cl)ccc3Sc3ccccc32)CC1 ZINC000019370771 556346628 /nfs/dbraw/zinc/34/66/28/556346628.db2.gz YURYYHDPCJUHPB-FQEVSTJZSA-N 0 2 475.010 4.114 50 0 JIAALN CC(C)OC(=O)N[C@H](Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1)C(Cl)(Cl)Cl ZINC000032704080 556472235 /nfs/dbraw/zinc/47/22/35/556472235.db2.gz QXFMMAGCUIKJDL-HNNXBMFYSA-N 0 2 481.789 4.125 50 0 JIAALN Cc1cccc(C(=O)Nc2ccc(F)c(S(=O)(=O)Nc3ccc(Br)cc3)c2)n1 ZINC000032926373 556543740 /nfs/dbraw/zinc/54/37/40/556543740.db2.gz XRRGBJFBYAEGLD-UHFFFAOYSA-N 0 2 464.316 4.345 50 0 JIAALN O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)C1(c2cc(-c3ccccc3)on2)CC1 ZINC000056907491 569592395 /nfs/dbraw/zinc/59/23/95/569592395.db2.gz LCYHAJROISYRSN-UHFFFAOYSA-N 0 2 466.544 4.269 50 0 JIAALN COc1ccccc1CNC(=O)Cc1ccc(NS(=O)(=O)c2ccc(Cl)cc2F)cc1 ZINC000008706615 569594478 /nfs/dbraw/zinc/59/44/78/569594478.db2.gz BOLNVBKMMSTQMP-UHFFFAOYSA-N 0 2 462.930 4.147 50 0 JIAALN CC(C)C(=O)Nc1ccccc1-c1nnc(S[C@@H](C)C(=O)Nc2cccc(F)c2)[nH]c1=O ZINC000064774605 569626832 /nfs/dbraw/zinc/62/68/32/569626832.db2.gz ZGTCITGFZAAZDZ-ZDUSSCGKSA-N 0 2 455.515 4.097 50 0 JIAALN COc1cc(-c2nnc(CCC(=O)NCC3CCCCC3)c(=O)[nH]2)ccc1OCC1CCC1 ZINC000034767379 569658763 /nfs/dbraw/zinc/65/87/63/569658763.db2.gz ZNDXITNWPSMPPB-UHFFFAOYSA-N 0 2 454.571 4.061 50 0 JIAALN CC(=O)Nc1ccccc1-c1nnc(S[C@H](C)C(=O)Nc2c(C)cc(C)cc2C)[nH]c1=O ZINC000035377908 569685506 /nfs/dbraw/zinc/68/55/06/569685506.db2.gz IOZMJDPGTQELLV-OAHLLOKOSA-N 0 2 451.552 4.247 50 0 JIAALN CCC(=O)Nc1ccccc1-c1nnc(S[C@H](C)C(=O)Nc2ccccc2CC)[nH]c1=O ZINC000035378015 569685888 /nfs/dbraw/zinc/68/58/88/569685888.db2.gz WCLUCHAMSUSCHC-CQSZACIVSA-N 0 2 451.552 4.274 50 0 JIAALN COC(=O)C[C@H](c1cc2ccccc2n(C)c1=O)c1c(O)cc(=O)c2c(O)cc(-c3ccccc3)oc1-2 ZINC000096113865 569733014 /nfs/dbraw/zinc/73/30/14/569733014.db2.gz IJNKHBFXCYEXOW-GOSISDBHSA-N 0 2 497.503 4.418 50 0 biogenic JIAALN COC(=O)C[C@H](c1cc2ccccc2n(C)c1=O)c1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc21 ZINC000096113865 569733016 /nfs/dbraw/zinc/73/30/16/569733016.db2.gz IJNKHBFXCYEXOW-GOSISDBHSA-N 0 2 497.503 4.418 50 0 biogenic JIAALN COC(=O)C[C@H](c1ccc(C(=O)OC)cc1)c1c(O)ccc2c(=O)c(-c3ccc(O)cc3)coc21 ZINC000096115243 569734208 /nfs/dbraw/zinc/73/42/08/569734208.db2.gz ZWJIOJFGBCWQOP-HXUWFJFHSA-N 0 2 474.465 4.353 50 0 biogenic JIAALN Cc1ccc(N2C(=O)NC(=O)C(=C(NCCc3c[nH]c4ccc(F)cc34)c3ccccc3)C2=O)cc1 ZINC000101380899 569795359 /nfs/dbraw/zinc/79/53/59/569795359.db2.gz WRWNCNHDHWVTBS-OCOZRVBESA-N 0 2 482.515 4.442 50 0 JIAALN CCCCn1c(=O)[nH]c(O)c(C2=Nc3ccccc3S[C@H](c3ccc(O)c(OC)c3)C2)c1=O ZINC000101766504 569804842 /nfs/dbraw/zinc/80/48/42/569804842.db2.gz RMPNXHIURZKBKO-FQEVSTJZSA-N 0 2 467.547 4.114 50 0 JIAALN CCCCn1c(O)c(C2=Nc3ccccc3S[C@H](c3ccc(O)c(OC)c3)C2)c(=O)[nH]c1=O ZINC000101766504 569804843 /nfs/dbraw/zinc/80/48/43/569804843.db2.gz RMPNXHIURZKBKO-FQEVSTJZSA-N 0 2 467.547 4.114 50 0 JIAALN CCOC(=O)[C@H](C(=O)CSc1nncn1-c1ccc(C)c(Cl)c1)c1nc(C)cs1 ZINC000103034943 569832177 /nfs/dbraw/zinc/83/21/77/569832177.db2.gz OXROTGGBGJCDRT-MRXNPFEDSA-N 0 2 450.973 4.002 50 0 JIAALN Cn1nccc1[C@H](CC(=O)N1CCCCC1)c1c(O)cc(=O)c2c(O)cc(-c3ccccc3)oc1-2 ZINC000253399607 570096376 /nfs/dbraw/zinc/09/63/76/570096376.db2.gz DCYYTTSXDMDJKG-SFHVURJKSA-N 0 2 473.529 4.139 50 0 JIAALN Cn1nccc1[C@H](CC(=O)N1CCCCC1)c1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc21 ZINC000253399607 570096377 /nfs/dbraw/zinc/09/63/77/570096377.db2.gz DCYYTTSXDMDJKG-SFHVURJKSA-N 0 2 473.529 4.139 50 0 JIAALN O=S(=O)(Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1cc(Cl)ccc1Cl ZINC000001113485 194028334 /nfs/dbraw/zinc/02/83/34/194028334.db2.gz GIVGDHRFAOUIAG-UHFFFAOYSA-N 0 2 463.408 4.359 50 0 JIAALN CC(C)(Oc1ccc(Cl)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC000001124867 194035569 /nfs/dbraw/zinc/03/55/69/194035569.db2.gz XNIUVXVJNMKNQH-UHFFFAOYSA-N 0 2 451.957 4.393 50 0 JIAALN COc1cccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(NC(C)=O)cc2)c1 ZINC000001146330 194048096 /nfs/dbraw/zinc/04/80/96/194048096.db2.gz GYBJTZXRQMQZIB-UHFFFAOYSA-N 0 2 463.519 4.141 50 0 JIAALN COc1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(C)cc2)c(OC)c1 ZINC000001158170 194053515 /nfs/dbraw/zinc/05/35/15/194053515.db2.gz OAYQDHVPLZMUFL-UHFFFAOYSA-N 0 2 450.520 4.500 50 0 JIAALN Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(C)c(Br)c3)cc2)no1 ZINC000001163389 194056243 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O=C(NCc1cccc(NC(=O)C2CC2)c1)c1cc(Br)cc(Br)c1O ZINC000010767231 555739080 /nfs/dbraw/zinc/73/90/80/555739080.db2.gz PBTSFSUSITUMDA-UHFFFAOYSA-N 0 2 468.145 4.196 50 0 JIAALN COc1ccccc1NS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(Cl)s2)cc1 ZINC000020275067 555749710 /nfs/dbraw/zinc/74/97/10/555749710.db2.gz XDGZZGVGRWEBMI-UHFFFAOYSA-N 0 2 458.970 4.012 50 0 JIAALN COCCCn1c(=O)c2ccc(C(=O)N[C@H]3CCSc4ccc(F)cc43)cc2[nH]c1=S ZINC000010965637 555749877 /nfs/dbraw/zinc/74/98/77/555749877.db2.gz RXDOGHFSSHNFFX-KRWDZBQOSA-N 0 2 459.568 4.202 50 0 JIAALN CCN(CC)C1=NC(=O)[C@H](CC(=O)Nc2cccc(C(=O)NCC3(c4ccccc4)CCC3)c2)S1 ZINC000011177185 555765129 /nfs/dbraw/zinc/76/51/29/555765129.db2.gz GFAHSHQKNAWIRG-QFIPXVFZSA-N 0 2 492.645 4.207 50 0 JIAALN CCN(CC)C1=NC(=O)C(CC(=O)Nc2cccc(C(=O)NCC3(c4ccccc4)CCC3)c2)S1 ZINC000011177185 555765132 /nfs/dbraw/zinc/76/51/32/555765132.db2.gz GFAHSHQKNAWIRG-QFIPXVFZSA-N 0 2 492.645 4.207 50 0 JIAALN Cc1cc(NC(=O)Nc2ccc3sc(NS(C)(=O)=O)nc3c2)ccc1Br ZINC000021357526 555850570 /nfs/dbraw/zinc/85/05/70/555850570.db2.gz ZAMYYGMTVTUBME-UHFFFAOYSA-N 0 2 455.359 4.383 50 0 JIAALN O=C(Nc1cccc(I)c1)c1ccc(NS(=O)(=O)c2cccs2)cc1 ZINC000015700168 555952394 /nfs/dbraw/zinc/95/23/94/555952394.db2.gz KGEFZDHWQKKJNZ-UHFFFAOYSA-N 0 2 484.340 4.406 50 0 JIAALN O=C(OCc1nc(-c2ccc(F)cc2)no1)c1ccccc1NS(=O)(=O)c1cccs1 ZINC000012521141 555992276 /nfs/dbraw/zinc/99/22/76/555992276.db2.gz HTJHQZTYAQRGLL-UHFFFAOYSA-N 0 2 459.480 4.095 50 0 JIAALN COc1ccc(CNC(=O)Cc2ccc(NS(=O)(=O)c3ccc(Cl)cc3F)cc2)cc1 ZINC000012532626 556003390 /nfs/dbraw/zinc/00/33/90/556003390.db2.gz LPCZXNFLKSSAOJ-UHFFFAOYSA-N 0 2 462.930 4.147 50 0 JIAALN O=C(Nc1cccc(NS(=O)(=O)c2c(F)cc(F)cc2Br)c1)c1ccco1 ZINC000012536259 556009192 /nfs/dbraw/zinc/00/91/92/556009192.db2.gz MHGYUQDMKRJWEL-UHFFFAOYSA-N 0 2 457.252 4.373 50 0 JIAALN CCOc1cc(C(=O)Nc2ccc3nc(NS(C)(=O)=O)sc3c2)cc(OCC)c1OCC ZINC000015861980 556034467 /nfs/dbraw/zinc/03/44/67/556034467.db2.gz YNGSVLPIKYKRNH-UHFFFAOYSA-N 0 2 479.580 4.116 50 0 JIAALN CCOc1cc2c(cc1CNC(=O)c1ccc(NS(=O)(=O)c3cccs3)cc1)O[C@H](C)C2 ZINC000024317258 556129294 /nfs/dbraw/zinc/12/92/94/556129294.db2.gz UVYGCPTXXPVWCF-OAHLLOKOSA-N 0 2 472.588 4.201 50 0 JIAALN COc1ccccc1NS(=O)(=O)c1cc(C(=O)NCCOc2ccc(C)cc2)ccc1Cl ZINC000018075098 556283848 /nfs/dbraw/zinc/28/38/48/556283848.db2.gz FMOUSPDVSDLXFO-UHFFFAOYSA-N 0 2 474.966 4.267 50 0 JIAALN O=C([O-])c1cc(NS(=O)(=O)c2ccc(Cl)s2)ccc1N1CCC([NH+]2CCCCC2)CC1 ZINC000032962147 569602815 /nfs/dbraw/zinc/60/28/15/569602815.db2.gz ZCDVQJWPQNBHAG-UHFFFAOYSA-N 0 2 484.043 4.355 50 0 JIAALN Cc1ccc(NC(=O)C[NH+]2CCN(c3ccc(NC(=O)c4ccc(C)cc4)c(C(=O)[O-])c3)CC2)cc1 ZINC000064589303 569620855 /nfs/dbraw/zinc/62/08/55/569620855.db2.gz ATMZCBXHEJMXAQ-UHFFFAOYSA-N 0 2 486.572 4.015 50 0 JIAALN Cc1cccc(NC(=O)CSc2nnc(-c3ccccc3NC(=O)C(C)C)c(=O)[nH]2)c1C ZINC000064774579 569626724 /nfs/dbraw/zinc/62/67/24/569626724.db2.gz OROLJGLYPRQYPJ-UHFFFAOYSA-N 0 2 451.552 4.186 50 0 JIAALN CCC(=O)Nc1ccccc1-c1nnc(S[C@H](C)C(=O)Nc2cc(C)ccc2C)[nH]c1=O ZINC000064774900 569627147 /nfs/dbraw/zinc/62/71/47/569627147.db2.gz IYKDQLPQVIEEKM-OAHLLOKOSA-N 0 2 451.552 4.329 50 0 JIAALN Cc1c2cc(C)c(C)c(S(=O)(=O)Nc3cc(C)ccn3)c2oc1C(=O)N1CCCCCC1 ZINC000065010956 569647908 /nfs/dbraw/zinc/64/79/08/569647908.db2.gz CYQGUMJPJHWNRI-UHFFFAOYSA-N 0 2 455.580 4.878 50 0 JIAALN CCN(CC)C(=O)c1ccc(S(=O)(=O)Nc2cc(C(C)(C)C)nn2-c2ccccc2)cc1 ZINC000065500386 569675653 /nfs/dbraw/zinc/67/56/53/569675653.db2.gz SHAIKTNXPSBXRS-UHFFFAOYSA-N 0 2 454.596 4.453 50 0 JIAALN COc1cc([C@H]2CC(=O)Oc3cc(O)c4c(=O)c(-c5ccc(O)cc5)coc4c32)cc2c1OCO2 ZINC000096115319 569734231 /nfs/dbraw/zinc/73/42/31/569734231.db2.gz XZOUMKMXAFADMU-OAHLLOKOSA-N 0 2 474.421 4.050 50 0 biogenic JIAALN COC(=O)C[C@@H](c1cc2ccccc2[nH]c1=O)c1c(O)cc(=O)c2c(O)cc(-c3ccccc3)oc1-2 ZINC000096116047 569735175 /nfs/dbraw/zinc/73/51/75/569735175.db2.gz TUJUSBIXUUGVQK-KRWDZBQOSA-N 0 2 483.476 4.408 50 0 biogenic JIAALN COC(=O)C[C@@H](c1cc2ccccc2[nH]c1=O)c1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc21 ZINC000096116047 569735176 /nfs/dbraw/zinc/73/51/76/569735176.db2.gz TUJUSBIXUUGVQK-KRWDZBQOSA-N 0 2 483.476 4.408 50 0 biogenic JIAALN Cc1cc(C2C(=O)N(c3nc(-c4sccc4Cl)cs3)N=C2C)n([C@H]2CCS(=O)(=O)C2)n1 ZINC000100327705 569757425 /nfs/dbraw/zinc/75/74/25/569757425.db2.gz GGWRQFFJVKYCGR-LBPRGKRZSA-N 0 2 496.039 4.256 50 0 JIAALN Cc1cc(-c2c(C)[nH]n(-c3nc(-c4sccc4Cl)cs3)c2=O)n([C@H]2CCS(=O)(=O)C2)n1 ZINC000100327705 569757426 /nfs/dbraw/zinc/75/74/26/569757426.db2.gz GGWRQFFJVKYCGR-LBPRGKRZSA-N 0 2 496.039 4.256 50 0 JIAALN O=c1occ(C[NH+]2CCN(c3cccc(Cl)c3)CC2)c(O)c1C[N@@H+]1CC[C@H](c2ccccc2)C1 ZINC000101372718 569794817 /nfs/dbraw/zinc/79/48/17/569794817.db2.gz SXNIOUCNKJBDSH-NRFANRHFSA-N 0 2 480.008 4.311 50 0 JIAALN O=c1occ(C[NH+]2CCN(c3cccc(Cl)c3)CC2)c(O)c1C[N@H+]1CC[C@H](c2ccccc2)C1 ZINC000101372718 569794819 /nfs/dbraw/zinc/79/48/19/569794819.db2.gz SXNIOUCNKJBDSH-NRFANRHFSA-N 0 2 480.008 4.311 50 0 JIAALN COc1ccc(N2C(=O)NC(=O)C(=C(NCCc3c[nH]c4ccc(F)cc34)c3ccccc3)C2=O)cc1 ZINC000101380821 569795366 /nfs/dbraw/zinc/79/53/66/569795366.db2.gz IBLAMBXJOGUCDM-OCOZRVBESA-N 0 2 498.514 4.142 50 0 JIAALN O=C1N[C@H](c2ccc(OCc3ccccc3)cc2)C(=C(O)c2cccs2)[C@@](O)(C(F)(F)F)N1 ZINC000101513801 569801229 /nfs/dbraw/zinc/80/12/29/569801229.db2.gz DAEGRKBSSXRRQD-NNMXDRDESA-N 0 2 476.476 4.431 50 0 JIAALN O=S(=O)(Nc1nc2ccccc2nc1NCc1ccc2c(c1)OCO2)c1ccc(Cl)cc1 ZINC000143442478 569867604 /nfs/dbraw/zinc/86/76/04/569867604.db2.gz DSMCUGUXDJRHQK-UHFFFAOYSA-N 0 2 468.922 4.425 50 0 JIAALN CC(NCc1ccccc1Br)=C1C(=O)NC(=O)N(c2ccc(C(F)(F)F)cc2)C1=O ZINC000001407372 194116037 /nfs/dbraw/zinc/11/60/37/194116037.db2.gz QNIVWCZJHHNVGB-LFIBNONCSA-N 0 2 482.256 4.115 50 0 JIAALN Cc1cc(I)ccc1NS(=O)(=O)c1ccc(Br)s1 ZINC000001426116 194119025 /nfs/dbraw/zinc/11/90/25/194119025.db2.gz VPWJSJNOWYBUDN-UHFFFAOYSA-N 0 2 458.140 4.224 50 0 JIAALN C[C@@H](OC(=O)NC(=O)c1ccc(Cl)cc1)[C@@H](C)OC(=O)NC(=O)c1ccc(Cl)cc1 ZINC000001805329 194143595 /nfs/dbraw/zinc/14/35/95/194143595.db2.gz HBJFQHPGNSYLFC-VXGBXAGGSA-N 0 2 453.278 4.203 50 0 JIAALN O=C(C[C@H]1SC(N2CCCCC2)=NC1=O)Nc1cccc(C(=O)Nc2nc3c(s2)CCCC3)c1 ZINC000009909468 195020684 /nfs/dbraw/zinc/02/06/84/195020684.db2.gz AMYAKXADIKDGIM-LJQANCHMSA-N 0 2 497.646 4.087 50 0 JIAALN O=C(CC1SC(N2CCCCC2)=NC1=O)Nc1cccc(C(=O)Nc2nc3c(s2)CCCC3)c1 ZINC000009909468 195020687 /nfs/dbraw/zinc/02/06/87/195020687.db2.gz AMYAKXADIKDGIM-LJQANCHMSA-N 0 2 497.646 4.087 50 0 JIAALN CCOc1ccc(Br)cc1S(=O)(=O)Nc1ccc(C(=O)Nc2nccs2)cc1 ZINC000016641579 520862152 /nfs/dbraw/zinc/86/21/52/520862152.db2.gz SLWLUFAPABQNIS-UHFFFAOYSA-N 0 2 482.381 4.357 50 0 JIAALN CCOC(=O)N1CCN([C@H](c2ccc(Cl)cc2Cl)C2Sc3nc(CC)nn3C2=O)CC1 ZINC000016690245 520958457 /nfs/dbraw/zinc/95/84/57/520958457.db2.gz VLCZKRNZNAXTOI-MRXNPFEDSA-N 0 2 484.409 4.229 50 0 JIAALN COc1cc(NS(=O)(=O)c2c(C)nn(-c3ccc(-c4ccc(C)cc4)nn3)c2C)cc(OC)c1 ZINC000033308105 522753577 /nfs/dbraw/zinc/75/35/77/522753577.db2.gz BHRQBAKOGYNDAJ-UHFFFAOYSA-N 0 2 479.562 4.073 50 0 JIAALN CN1C(=O)N[C@H](c2cccc(C(F)(F)F)c2)C(=C(O)c2cccs2)[C@]1(O)C(F)(F)F ZINC000035123658 523719587 /nfs/dbraw/zinc/71/95/87/523719587.db2.gz ZIBLQZQETGNFLE-ZENOOKHLSA-N 0 2 452.376 4.213 50 0 JIAALN CCc1ccc(NC(=O)[C@@H](C)OC(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)cc1 ZINC000005493603 523988174 /nfs/dbraw/zinc/98/81/74/523988174.db2.gz BYVYBEQRTWCOBQ-OAHLLOKOSA-N 0 2 458.561 4.295 50 0 JIAALN COc1ccc(NS(=O)(=O)c2c(C)nn(-c3ccc(-c4ccc(C)cc4)nn3)c2C)cc1F ZINC000033308145 524683116 /nfs/dbraw/zinc/68/31/16/524683116.db2.gz FYHIGWIICCGQDQ-UHFFFAOYSA-N 0 2 467.526 4.203 50 0 JIAALN Cc1ccc(NC(=O)c2oc3ccccc3c2NC(=O)c2nc(S(C)(=O)=O)ncc2Cl)cc1 ZINC000016751831 525265139 /nfs/dbraw/zinc/26/51/39/525265139.db2.gz IQLFPJCOLDMETP-UHFFFAOYSA-N 0 2 484.921 4.093 50 0 JIAALN COc1ccc(OC)c(NC(=O)CN(c2cccc(Cl)c2C)S(=O)(=O)c2ccccc2)c1 ZINC000000652965 553733701 /nfs/dbraw/zinc/73/37/01/553733701.db2.gz WPGGVMPNWSYLKB-UHFFFAOYSA-N 0 2 474.966 4.500 50 0 JIAALN COc1cc(NC(=O)Cn2nc(C(F)(F)F)c(Br)c2C)c(OC)cc1Cl ZINC000000826493 553788297 /nfs/dbraw/zinc/78/82/97/553788297.db2.gz XUAFMXFQWDASDU-UHFFFAOYSA-N 0 2 456.646 4.282 50 0 JIAALN O=C(O)c1cn(-c2ccc(N3CCCC3)c(F)c2)c2c(F)c(N3CCCC3)c(F)cc2c1=O ZINC000000978226 553889950 /nfs/dbraw/zinc/88/99/50/553889950.db2.gz WCOCTFOIDQDAOH-UHFFFAOYSA-N 0 2 457.452 4.307 50 0 JIAALN COc1cc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(F)cc2)cc(OC)c1 ZINC000002361761 554166178 /nfs/dbraw/zinc/16/61/78/554166178.db2.gz IKCRYIPVXLGUJT-UHFFFAOYSA-N 0 2 454.483 4.331 50 0 JIAALN COc1cc([C@@H]2[C@H](N3C(=O)c4ccccc4C3=O)C(=O)N2c2ccc(Cl)cc2)cc(OC)c1OC ZINC000002475675 554225248 /nfs/dbraw/zinc/22/52/48/554225248.db2.gz ZUMHBFWUJUZKHO-YADHBBJMSA-N 0 2 492.915 4.119 50 0 JIAALN O=S(=O)(Nc1cnn(COc2ccc(Br)cc2)c1)c1ccc(Br)s1 ZINC000002803518 554354931 /nfs/dbraw/zinc/35/49/31/554354931.db2.gz FSOUYHXMHLMURQ-UHFFFAOYSA-N 0 2 493.202 4.307 50 0 JIAALN Cc1ccc(CNC(=O)c2ccc(Cn3c(=O)c4cc5c(cc4[nH]c3=S)OCO5)cc2)cc1 ZINC000002975414 554415797 /nfs/dbraw/zinc/41/57/97/554415797.db2.gz UWLDLYFCRVMASA-UHFFFAOYSA-N 0 2 459.527 4.075 50 0 JIAALN COC(=O)c1ccccc1NC(=O)c1ccccc1NS(=O)(=O)c1cccc2cccnc21 ZINC000006267423 554523550 /nfs/dbraw/zinc/52/35/50/554523550.db2.gz PLTFDYTXIVVJKT-UHFFFAOYSA-N 0 2 461.499 4.075 50 0 JIAALN CCOc1ccccc1NC(=O)c1cc(C(=O)c2cc(Br)ccc2O)coc1=N ZINC000006271152 554523868 /nfs/dbraw/zinc/52/38/68/554523868.db2.gz VMKUPRRSHCEROW-UHFFFAOYSA-N 0 2 457.280 4.109 50 0 JIAALN CCc1cc2c(nc(SCc3nc(=O)c4sccc4[nH]3)n(Cc3ccco3)c2=O)s1 ZINC000009442813 555215494 /nfs/dbraw/zinc/21/54/94/555215494.db2.gz CCGPXVUJSNAKHK-UHFFFAOYSA-N 0 2 456.574 4.252 50 0 JIAALN O=C1c2cccnc2C(=O)N1Cc1ccc(S(=O)(=O)Nc2ccc(Cl)c(Cl)c2)s1 ZINC000009503609 555288864 /nfs/dbraw/zinc/28/88/64/555288864.db2.gz DXBCWBRRVGBOPA-UHFFFAOYSA-N 0 2 468.343 4.047 50 0 JIAALN CCOc1ccc(NS(=O)(=O)c2cc(NS(=O)(=O)c3cccs3)ccc2C)cc1 ZINC000009546198 555340652 /nfs/dbraw/zinc/34/06/52/555340652.db2.gz CJJDORQOAVOQIH-UHFFFAOYSA-N 0 2 452.579 4.057 50 0 JIAALN CN(Cc1ccccc1Cl)C(=O)c1cccc(NC(=O)C[C@@H]2SC(N3CCCCC3)=NC2=O)c1 ZINC000009579444 555383131 /nfs/dbraw/zinc/38/31/31/555383131.db2.gz LNHCPTAKZBVZBN-NRFANRHFSA-N 0 2 499.036 4.425 50 0 JIAALN CN(Cc1ccccc1Cl)C(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 ZINC000009579444 555383136 /nfs/dbraw/zinc/38/31/36/555383136.db2.gz LNHCPTAKZBVZBN-NRFANRHFSA-N 0 2 499.036 4.425 50 0 JIAALN O=C(NCCc1ccccc1)Nc1ccc2sc(NS(=O)(=O)c3ccccc3)nc2c1 ZINC000013361405 555387353 /nfs/dbraw/zinc/38/73/53/555387353.db2.gz OXYOZMJQHVJSTG-UHFFFAOYSA-N 0 2 452.561 4.461 50 0 JIAALN O=C(C[C@H]1SC(N2CCCC2)=NC1=O)Nc1ccc(C(=O)N[C@@H]2CCSc3ccccc32)cc1 ZINC000009594703 555410946 /nfs/dbraw/zinc/41/09/46/555410946.db2.gz RXKSWFHCRCZCAC-TZIWHRDSSA-N 0 2 494.642 4.076 50 0 JIAALN O=C(CC1SC(N2CCCC2)=NC1=O)Nc1ccc(C(=O)N[C@@H]2CCSc3ccccc32)cc1 ZINC000009594703 555410949 /nfs/dbraw/zinc/41/09/49/555410949.db2.gz RXKSWFHCRCZCAC-TZIWHRDSSA-N 0 2 494.642 4.076 50 0 JIAALN CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=O)c4cc(Cl)ccc4Cl)CC3)cc21 ZINC000009601938 555427411 /nfs/dbraw/zinc/42/74/11/555427411.db2.gz AATKONVDECJRSW-UHFFFAOYSA-N 0 2 492.334 4.128 50 0 JIAALN CCOC(=O)[C@H]1CCCN(C(=O)c2ccc3c(c2)[nH]c(=S)n(Cc2ccc(Cl)cc2)c3=O)C1 ZINC000020645591 555846816 /nfs/dbraw/zinc/84/68/16/555846816.db2.gz XQWYRFGMKWXONW-KRWDZBQOSA-N 0 2 485.993 4.176 50 0 JIAALN O=C(c1ccco1)N1CCN([C@H](c2ccc(F)cc2)C2Sc3nc(-c4ccco4)nn3C2=O)CC1 ZINC000022852269 555959432 /nfs/dbraw/zinc/95/94/32/555959432.db2.gz ZZPSPAFOCAWPNE-LJQANCHMSA-N 0 2 493.520 4.036 50 0 JIAALN O=C1C([C@H](c2ccc(Cl)cc2Cl)N2CCOCC2)Sc2nc(-c3ccco3)nn21 ZINC000022852536 555959916 /nfs/dbraw/zinc/95/99/16/555959916.db2.gz FOWPXOUYSSWLAG-HNNXBMFYSA-N 0 2 451.335 4.485 50 0 JIAALN Cc1nn(-c2ccccc2)c(C)c1SCC(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC000012532619 556003394 /nfs/dbraw/zinc/00/33/94/556003394.db2.gz MMDMQOWUUKFQFY-UHFFFAOYSA-N 0 2 499.643 4.477 50 0 JIAALN COc1ccc(F)cc1S(=O)(=O)Nc1ccc(-c2ccc(N3CCC(C)CC3)nn2)cc1 ZINC000015882200 556055608 /nfs/dbraw/zinc/05/56/08/556055608.db2.gz MXTBETYAOSKUIP-UHFFFAOYSA-N 0 2 456.543 4.328 50 0 JIAALN COc1ccccc1NS(=O)(=O)c1cc(NC(=O)c2ccc(OC)c(OC)c2)ccc1Cl ZINC000013096673 556291482 /nfs/dbraw/zinc/29/14/82/556291482.db2.gz NWHZDRVZDZMAQT-UHFFFAOYSA-N 0 2 476.938 4.419 50 0 JIAALN CC(C)(C)c1csc(NC(=O)c2ccc(NC(=O)C[C@@H]3SC(N4CCCC4)=NC3=O)cc2)n1 ZINC000032735827 556477356 /nfs/dbraw/zinc/47/73/56/556477356.db2.gz KAZNTUKUSYIDSX-INIZCTEOSA-N 0 2 485.635 4.115 50 0 JIAALN CC(C)(C)c1csc(NC(=O)c2ccc(NC(=O)CC3SC(N4CCCC4)=NC3=O)cc2)n1 ZINC000032735827 556477358 /nfs/dbraw/zinc/47/73/58/556477358.db2.gz KAZNTUKUSYIDSX-INIZCTEOSA-N 0 2 485.635 4.115 50 0 JIAALN CC(=O)Nc1c(C)cc(C)cc1-c1nnc(SCC(=O)Nc2cccc(C)c2C)[nH]c1=O ZINC000064774483 569626381 /nfs/dbraw/zinc/62/63/81/569626381.db2.gz GTGKXIWJAGPUNH-UHFFFAOYSA-N 0 2 451.552 4.167 50 0 JIAALN CC(=O)Nc1c(C)cc(C)cc1-c1nnc(S[C@H](C)C(=O)Nc2ccc(C)cc2)[nH]c1=O ZINC000064774528 569626547 /nfs/dbraw/zinc/62/65/47/569626547.db2.gz KRVKKHQZUUUKIO-OAHLLOKOSA-N 0 2 451.552 4.247 50 0 JIAALN Cc1ccc(NC(=O)CSc2nnc(-c3ccccc3NC(=O)C(C)C)c(=O)[nH]2)c(C)c1 ZINC000064774578 569626696 /nfs/dbraw/zinc/62/66/96/569626696.db2.gz QCKBVSQNCNCAFJ-UHFFFAOYSA-N 0 2 451.552 4.186 50 0 JIAALN CC(=O)Nc1c(C)cccc1-c1nnc(SCC(=O)Nc2ccc(C)c(Cl)c2)[nH]c1=O ZINC000064774854 569626994 /nfs/dbraw/zinc/62/69/94/569626994.db2.gz ZKQJWLSUWARAHH-UHFFFAOYSA-N 0 2 457.943 4.204 50 0 JIAALN CCC(=O)Nc1ccccc1-c1nnc(S[C@@H](CC)C(=O)Nc2ccc(F)cc2)[nH]c1=O ZINC000064774711 569627086 /nfs/dbraw/zinc/62/70/86/569627086.db2.gz LWVFXNWJUINEGX-KRWDZBQOSA-N 0 2 455.515 4.241 50 0 JIAALN O=C(CCc1nnc(-c2ccc(F)c(Cl)c2)[nH]c1=O)NCc1cccc(C(F)(F)F)c1 ZINC000034768627 569658919 /nfs/dbraw/zinc/65/89/19/569658919.db2.gz IDECRCCWZZEJLS-UHFFFAOYSA-N 0 2 454.811 4.305 50 0 JIAALN Cc1ccc(NS(=O)(=O)c2cc(-c3nnc(C(=O)N4CCCCC4)o3)cs2)cc1Cl ZINC000065098948 569661915 /nfs/dbraw/zinc/66/19/15/569661915.db2.gz UMCAABRYNYGQGX-UHFFFAOYSA-N 0 2 466.972 4.187 50 0 JIAALN CCC(=O)Nc1ccccc1-c1nnc(S[C@H](CC)C(=O)Nc2ccc(OC)cc2)[nH]c1=O ZINC000035377956 569685696 /nfs/dbraw/zinc/68/56/96/569685696.db2.gz BMRFMGDXOZZODC-GOSISDBHSA-N 0 2 467.551 4.111 50 0 JIAALN O=S(=O)(Nc1ccc2c(c1)N(S(=O)(=O)c1ccc(F)cc1)CCC2)c1ccc(Cl)s1 ZINC000035587829 569705011 /nfs/dbraw/zinc/70/50/11/569705011.db2.gz NASKREOWPADLKQ-UHFFFAOYSA-N 0 2 486.999 4.483 50 0 JIAALN COCc1[nH]n(-c2ccc(Cl)cc2)c(=O)c1C=C1NC(=O)N(Cc2cccc(Cl)c2)C1=O ZINC000035829473 569712920 /nfs/dbraw/zinc/71/29/20/569712920.db2.gz HAADPPLGSUKEPD-ZDLGFXPLSA-N 0 2 473.316 4.124 50 0 JIAALN COc1cc([C@@H]2CC(=O)Oc3cc(O)c4c(=O)c(-c5ccc(O)cc5)coc4c32)cc2c1OCCO2 ZINC000096115211 569734296 /nfs/dbraw/zinc/73/42/96/569734296.db2.gz ZWLYUWAOARFJCE-INIZCTEOSA-N 0 2 488.448 4.092 50 0 biogenic JIAALN COc1ccc(N2C(=O)C(=Cc3cc(Br)c(O)c(Br)c3)NC2=S)cc1 ZINC000100259849 569756507 /nfs/dbraw/zinc/75/65/07/569756507.db2.gz CUQXCXSUABTBOP-ZSOIEALJSA-N 0 2 484.169 4.188 50 0 JIAALN Cc1ccccc1N1C(=O)NC(=O)C(=C(NCc2ccccc2Cl)Nc2ccccc2)C1=O ZINC000101382535 569795485 /nfs/dbraw/zinc/79/54/85/569795485.db2.gz SPHFAAWHNJRBKZ-DQRAZIAOSA-N 0 2 460.921 4.345 50 0 JIAALN CCCCn1c(=O)[nH]c(O)c(C2=Nc3ccccc3S[C@@H](c3ccccc3OC)C2)c1=O ZINC000101495647 569800605 /nfs/dbraw/zinc/80/06/05/569800605.db2.gz FCRMPWCMNRXJBB-HXUWFJFHSA-N 0 2 451.548 4.409 50 0 JIAALN CCCCn1c(O)c(C2=Nc3ccccc3S[C@@H](c3ccccc3OC)C2)c(=O)[nH]c1=O ZINC000101495647 569800606 /nfs/dbraw/zinc/80/06/06/569800606.db2.gz FCRMPWCMNRXJBB-HXUWFJFHSA-N 0 2 451.548 4.409 50 0 JIAALN COc1ccc([C@H]2CC(c3c(O)n(C)c(=S)n(C)c3=O)=Nc3ccccc3S2)cc1O ZINC000101766934 569804933 /nfs/dbraw/zinc/80/49/33/569804933.db2.gz OADQQJAEEDDTFK-GOSISDBHSA-N 0 2 455.561 4.231 50 0 JIAALN COC(=O)c1sccc1S(=O)(=O)Nc1ccc2c(c1)OCC(C)(C)C(=O)N2CCC(C)C ZINC000049507652 569848136 /nfs/dbraw/zinc/84/81/36/569848136.db2.gz CHAXZHNMKJRVPF-UHFFFAOYSA-N 0 2 480.608 4.133 50 0 JIAALN COc1cc([C@H]2CC(=O)Oc3ccc(C(=O)c4ccc(Cl)cc4)c(O)c32)cc2c1OCO2 ZINC000263586205 570171591 /nfs/dbraw/zinc/17/15/91/570171591.db2.gz RGHPBJQFCYBSPW-MRXNPFEDSA-N 0 2 452.846 4.455 50 0 JIAALN CCOC(=O)c1ccc(-n2cc(C(=O)[C@@H](Cc3ccc(Cl)cc3Cl)C(=O)OCC)nn2)cc1 ZINC000001403867 194115317 /nfs/dbraw/zinc/11/53/17/194115317.db2.gz SABIAJQQXQARDD-GOSISDBHSA-N 0 2 490.343 4.356 50 0 JIAALN O=C(c1ccccc1)c1ccc(OC[C@H](O)COc2ccc(C(=O)c3ccccc3O)cc2)cc1O ZINC000001508195 194126474 /nfs/dbraw/zinc/12/64/74/194126474.db2.gz QYYSBBCKJDBCKA-OAQYLSRUSA-N 0 2 484.504 4.379 50 0 biogenic JIAALN O=C(c1ccccc1)c1ccc(OC[C@@H](O)COc2ccc(C(=O)c3ccccc3O)cc2)cc1O ZINC000001508201 194126597 /nfs/dbraw/zinc/12/65/97/194126597.db2.gz QYYSBBCKJDBCKA-NRFANRHFSA-N 0 2 484.504 4.379 50 0 biogenic JIAALN CCCOc1ccc(/C=C/C(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)nc(C)n3)cc2)cc1 ZINC000001778102 194138577 /nfs/dbraw/zinc/13/85/77/194138577.db2.gz XUBHTRQYOCSJBL-VGOFMYFVSA-N 0 2 466.563 4.335 50 0 JIAALN Cc1ccc(NC(=O)c2ccc(NC(=O)C[C@H]3SC(N4CCCCC4)=NC3=O)cc2)cc1 ZINC000003448504 194328190 /nfs/dbraw/zinc/32/81/90/194328190.db2.gz KXNTXSYESUBIDC-HXUWFJFHSA-N 0 2 450.564 4.060 50 0 JIAALN Cc1ccc(NC(=O)c2ccc(NC(=O)CC3SC(N4CCCCC4)=NC3=O)cc2)cc1 ZINC000003448504 194328192 /nfs/dbraw/zinc/32/81/92/194328192.db2.gz KXNTXSYESUBIDC-HXUWFJFHSA-N 0 2 450.564 4.060 50 0 JIAALN Cc1ccc(NC(=O)c2ccc(NC(=O)C[C@@H]3SC(N4CCCCC4)=NC3=O)cc2)cc1 ZINC000003448501 194328220 /nfs/dbraw/zinc/32/82/20/194328220.db2.gz KXNTXSYESUBIDC-FQEVSTJZSA-N 0 2 450.564 4.060 50 0 JIAALN Cc1ccc(NC(=O)c2ccc(NC(=O)CC3SC(N4CCCCC4)=NC3=O)cc2)cc1 ZINC000003448501 194328222 /nfs/dbraw/zinc/32/82/22/194328222.db2.gz KXNTXSYESUBIDC-FQEVSTJZSA-N 0 2 450.564 4.060 50 0 JIAALN O=C(Nc1ccc(S(=O)(=O)Nc2cnc3ccccc3n2)cc1)c1cccc(OC(F)F)c1 ZINC000009139404 194564055 /nfs/dbraw/zinc/56/40/55/194564055.db2.gz ROLJTWZLODZTGO-UHFFFAOYSA-N 0 2 470.457 4.284 50 0 JIAALN O=S(=O)(Nc1ccccc1NS(=O)(=O)c1cccc(C(F)(F)F)c1)c1ccc(F)cc1 ZINC000012605649 195051492 /nfs/dbraw/zinc/05/14/92/195051492.db2.gz VKCTXQWTIFZDAF-UHFFFAOYSA-N 0 2 474.457 4.446 50 0 JIAALN COc1cc(OC)c(NS(=O)(=O)c2cc(C(=O)N3CCC[C@H](C)C3)ccc2OC)cc1Cl ZINC000012754619 195108196 /nfs/dbraw/zinc/10/81/96/195108196.db2.gz SSGQTPVJLYIMSY-AWEZNQCLSA-N 0 2 482.986 4.039 50 0 JIAALN O=C(C[C@H]1SC(N2CCCCC2)=NC1=O)Nc1cccc(C(=O)N2CCC[C@@H]2c2ccccc2)c1 ZINC000012756765 195108871 /nfs/dbraw/zinc/10/88/71/195108871.db2.gz PRZQNNSGQNZVJB-DHIUTWEWSA-N 0 2 490.629 4.476 50 0 JIAALN O=C(CC1SC(N2CCCCC2)=NC1=O)Nc1cccc(C(=O)N2CCC[C@@H]2c2ccccc2)c1 ZINC000012756765 195108874 /nfs/dbraw/zinc/10/88/74/195108874.db2.gz PRZQNNSGQNZVJB-DHIUTWEWSA-N 0 2 490.629 4.476 50 0 JIAALN Cn1nc(C(F)(F)F)c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)sc21 ZINC000020607236 195181298 /nfs/dbraw/zinc/18/12/98/195181298.db2.gz ZIPDXIPTJHRADH-UHFFFAOYSA-N 0 2 487.510 4.163 50 0 JIAALN O=S(=O)(Nc1cccc(-c2nnc(Cc3ccc4c(c3)OCO4)o2)c1)c1cc(F)ccc1F ZINC000021358832 195298402 /nfs/dbraw/zinc/29/84/02/195298402.db2.gz AMIFKZSWIXNSQP-UHFFFAOYSA-N 0 2 471.441 4.135 50 0 JIAALN CC(=O)c1cccc(NS(=O)(=O)c2c(C)nn(-c3ccc(-c4ccc(C)cc4)nn3)c2C)c1 ZINC000033308135 518445920 /nfs/dbraw/zinc/44/59/20/518445920.db2.gz NBILGECMMZDMOI-UHFFFAOYSA-N 0 2 461.547 4.258 50 0 JIAALN CC(=O)Nc1c(C)cccc1-c1nnc(S[C@@H](C)C(=O)Nc2ccccc2Cl)[nH]c1=O ZINC000044803196 519701974 /nfs/dbraw/zinc/70/19/74/519701974.db2.gz NDTXUUDMRSTTMD-LBPRGKRZSA-N 0 2 457.943 4.284 50 0 JIAALN CC(=O)Nc1ccc(Cc2nc(-c3ccc(NS(=O)(=O)c4cccs4)cc3)no2)cc1 ZINC000065010383 519718304 /nfs/dbraw/zinc/71/83/04/519718304.db2.gz ZDSNFAJPZXWKTR-UHFFFAOYSA-N 0 2 454.533 4.148 50 0 JIAALN CCC(=O)Nc1c(C)noc1/C=C/c1ccc(S(=O)(=O)Nc2ccc(OC)c(OC)c2)s1 ZINC000033306486 521195706 /nfs/dbraw/zinc/19/57/06/521195706.db2.gz QUNCOYHCCCHPGQ-JXMROGBWSA-N 0 2 477.564 4.381 50 0 JIAALN COc1cc(NC(=O)NCCc2ccccc2)cc2sc(NS(=O)(=O)c3ccccc3)nc21 ZINC000013349553 522694048 /nfs/dbraw/zinc/69/40/48/522694048.db2.gz VSOVLNBKJSHZKL-UHFFFAOYSA-N 0 2 482.587 4.470 50 0 JIAALN COc1cc(OC)c(NS(=O)(=O)c2cc(C(=O)Nc3ccncc3)ccc2Cl)cc1Cl ZINC000017585837 522815388 /nfs/dbraw/zinc/81/53/88/522815388.db2.gz WAPPTEHFFMHDNH-UHFFFAOYSA-N 0 2 482.345 4.459 50 0 JIAALN COc1ccc(NS(=O)(=O)c2ccc(/C=C/c3onc(C)c3NC(=O)C3CC3)s2)cc1OC ZINC000033306590 524689110 /nfs/dbraw/zinc/68/91/10/524689110.db2.gz SIQNSZMYRYNSDG-JXMROGBWSA-N 0 2 489.575 4.381 50 0 JIAALN C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(NS(=O)(=O)c3cccc(Cl)c3Cl)cc2)C1 ZINC000006088405 525212463 /nfs/dbraw/zinc/21/24/63/525212463.db2.gz WFPOYLXDQPKBTI-ZIAGYGMSSA-N 0 2 477.435 4.461 50 0 JIAALN Cc1ccc(Sc2cc3c(cc2NS(=O)(=O)c2ccc(F)cc2F)n(C)c(=O)n3C)cc1 ZINC000045941218 525669868 /nfs/dbraw/zinc/66/98/68/525669868.db2.gz BQDWMCOSCGFWPH-UHFFFAOYSA-N 0 2 475.542 4.416 50 0 JIAALN Cn1c2cc(NS(=O)(=O)c3ccccc3Br)c(Oc3ccccc3)cc2n(C)c1=O ZINC000046009513 527096725 /nfs/dbraw/zinc/09/67/25/527096725.db2.gz NFCVORRZJAAXGF-UHFFFAOYSA-N 0 2 488.363 4.233 50 0 JIAALN Cc1nc2sc([C@H](c3ccccc3Cl)N3CC[NH+](Cc4ccccc4)CC3)c([O-])n2n1 ZINC000022627060 527206350 /nfs/dbraw/zinc/20/63/50/527206350.db2.gz VFWZQPXVONURES-FQEVSTJZSA-N 0 2 453.999 4.365 50 0 JIAALN O=C(Nn1c(=O)c2cc(Cc3ccccc3)sc2[nH]c1=S)c1ccc(Br)o1 ZINC000020522947 527542053 /nfs/dbraw/zinc/54/20/53/527542053.db2.gz PUSGRHXNIUPBRP-UHFFFAOYSA-N 0 2 462.350 4.451 50 0 JIAALN COc1ccc(/C=C/C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)cc1Br ZINC000000944171 553878401 /nfs/dbraw/zinc/87/84/01/553878401.db2.gz RCEBPCGCDAHBGY-YCRREMRBSA-N 0 2 494.392 4.367 50 0 JIAALN CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Br)cc3F)cc2)s1 ZINC000000945080 553878991 /nfs/dbraw/zinc/87/89/91/553878991.db2.gz UPTQTKVQWJHSJV-UHFFFAOYSA-N 0 2 485.360 4.055 50 0 JIAALN Cc1nc2c(ccc3nc(NC(=O)c4ccc(S(=O)(=O)N5CCCC5)cc4)sc32)s1 ZINC000002475049 554225198 /nfs/dbraw/zinc/22/51/98/554225198.db2.gz VXXKJVQVKYPFKD-UHFFFAOYSA-N 0 2 458.590 4.251 50 0 JIAALN C[C@@H](CCc1ccccc1)NC(=O)CCCCCn1c(=O)c2cc3c(cc2[nH]c1=S)OCO3 ZINC000002974378 554415014 /nfs/dbraw/zinc/41/50/14/554415014.db2.gz MIPPECNWVPYROK-KRWDZBQOSA-N 0 2 467.591 4.486 50 0 JIAALN COc1ccc(OC)c(NC(=O)c2ccc3c(c2)[nH]c(=S)n(CCc2ccccc2)c3=O)c1 ZINC000003631247 554468069 /nfs/dbraw/zinc/46/80/69/554468069.db2.gz ZNNXJUGQMBBINU-UHFFFAOYSA-N 0 2 461.543 4.197 50 0 JIAALN CCOC(CCNC(=O)CCCCn1c(=O)c2sc3ccccc3c2[nH]c1=S)OCC ZINC000004793223 554480434 /nfs/dbraw/zinc/48/04/34/554480434.db2.gz LYEIZGONSNYVMG-UHFFFAOYSA-N 0 2 463.625 4.349 50 0 JIAALN COc1cc([C@@H]2[NH2+][C@@H](C(=O)[O-])CS2)cc(Br)c1OCc1ccccc1Cl ZINC000008846328 554744682 /nfs/dbraw/zinc/74/46/82/554744682.db2.gz OGGFPBVDAWYNRE-RHSMWYFYSA-N 0 2 458.761 4.478 50 0 JIAALN COc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccccc4)S3)[C@@H](c3ccco3)C2)cc1 ZINC000009386450 555149192 /nfs/dbraw/zinc/14/91/92/555149192.db2.gz PXPDPTHFCFGIDL-IRLDBZIGSA-N 0 2 474.542 4.466 50 0 JIAALN CCc1ccc(S(=O)(=O)Nc2ccc3c(c2)CCCN3S(=O)(=O)c2ccccc2)s1 ZINC000009569296 555366464 /nfs/dbraw/zinc/36/64/64/555366464.db2.gz GPJDZATVNXSBRH-UHFFFAOYSA-N 0 2 462.618 4.253 50 0 JIAALN COC(=O)c1c2c(sc1NC(=O)Nc1ccc3nc(NS(C)(=O)=O)sc3c1)CCCC2 ZINC000013348903 555378554 /nfs/dbraw/zinc/37/85/54/555378554.db2.gz KJXRBCUHRQUVSG-UHFFFAOYSA-N 0 2 480.593 4.039 50 0 JIAALN CCOC(=O)c1cc(-c2ccc(S(=O)(=O)Nc3ccc(Br)c(C)c3)s2)on1 ZINC000009688892 555415792 /nfs/dbraw/zinc/41/57/92/555415792.db2.gz PDOXOAGCSJAAGY-UHFFFAOYSA-N 0 2 471.354 4.452 50 0 JIAALN O=C(c1ccc2nc([N-]S(=O)(=O)c3ccccc3)sc2c1)N1CC[NH+](Cc2ccccc2)CC1 ZINC000013725429 555600010 /nfs/dbraw/zinc/60/00/10/555600010.db2.gz OGFOBVTUAMFLEU-UHFFFAOYSA-N 0 2 492.626 4.055 50 0 JIAALN Cc1cc(NS(=O)(=O)c2ccc(NC(=O)COc3ccc(Cl)cc3Cl)cc2)nc(C)n1 ZINC000013955785 555659913 /nfs/dbraw/zinc/65/99/13/555659913.db2.gz RFAFPGNQRJVOJY-UHFFFAOYSA-N 0 2 481.361 4.219 50 0 JIAALN CCc1ccc(S(=O)(=O)Nc2ccc(-c3ccc4nnc(-c5ccncc5)n4n3)cc2)s1 ZINC000014057690 555675090 /nfs/dbraw/zinc/67/50/90/555675090.db2.gz CYTGAMSOFJAGPD-UHFFFAOYSA-N 0 2 462.560 4.278 50 0 JIAALN CC(C)c1csc(NC(=O)c2cccc(NC(=O)C[C@H]3SC(N4CCCCC4)=NC3=O)c2)n1 ZINC000014129349 555699024 /nfs/dbraw/zinc/69/90/24/555699024.db2.gz KYGDCGCZVVKPER-GOSISDBHSA-N 0 2 485.635 4.331 50 0 JIAALN CC(C)c1csc(NC(=O)c2cccc(NC(=O)CC3SC(N4CCCCC4)=NC3=O)c2)n1 ZINC000014129349 555699028 /nfs/dbraw/zinc/69/90/28/555699028.db2.gz KYGDCGCZVVKPER-GOSISDBHSA-N 0 2 485.635 4.331 50 0 JIAALN O=C(CCCn1c(=O)c2cc3c(cc2[nH]c1=S)OCO3)N1CCC(Cc2ccccc2)CC1 ZINC000020644445 555846097 /nfs/dbraw/zinc/84/60/97/555846097.db2.gz NGGKDBJBOOVDKU-UHFFFAOYSA-N 0 2 465.575 4.049 50 0 JIAALN CCOC(=O)[C@H]1CCCN(C(=O)c2ccc3c(c2)[nH]c(=S)n(CCC2=CCCCC2)c3=O)C1 ZINC000020645554 555846830 /nfs/dbraw/zinc/84/68/30/555846830.db2.gz WCWYAHJOFOTLBB-IBGZPJMESA-N 0 2 469.607 4.365 50 0 JIAALN CCOC(=O)[C@@H]1CCCN(C(=O)c2ccc3c(c2)[nH]c(=S)n(CCC2=CCCCC2)c3=O)C1 ZINC000020645552 555846880 /nfs/dbraw/zinc/84/68/80/555846880.db2.gz WCWYAHJOFOTLBB-LJQANCHMSA-N 0 2 469.607 4.365 50 0 JIAALN C[C@@H]1CCC[C@H](NC(=O)c2ccc3c(c2)[nH]c(=S)n(Cc2ccc4c(c2)OCO4)c3=O)[C@@H]1C ZINC000020645543 555846922 /nfs/dbraw/zinc/84/69/22/555846922.db2.gz HELDDKHRLIEPNV-CLCXKQKWSA-N 0 2 465.575 4.391 50 0 JIAALN O=C(CCCC(=O)OCCCc1ccccc1)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC000012137303 555914411 /nfs/dbraw/zinc/91/44/11/555914411.db2.gz TYSVHKOTLSBWPS-UHFFFAOYSA-N 0 2 487.603 4.229 50 0 JIAALN Cc1ccc(S(=O)(=O)Nc2nc3ccc(NC(=O)COc4ccccc4)cc3s2)cc1 ZINC000015729318 555969908 /nfs/dbraw/zinc/96/99/08/555969908.db2.gz VITORXVUYORZNG-UHFFFAOYSA-N 0 2 453.545 4.423 50 0 JIAALN O=C1NC(=CC2C(=O)N(c3ccccc3)N=C2c2ccccc2)C(=O)N1Cc1ccc([N+](=O)[O-])cc1 ZINC000016534159 556142768 /nfs/dbraw/zinc/14/27/68/556142768.db2.gz YOVHQNANCJOQML-JCMHNJIXSA-N 0 2 481.468 4.246 50 0 JIAALN O=C1NC(=Cc2c(=O)n(-c3ccccc3)[nH]c2-c2ccccc2)C(=O)N1Cc1ccc([N+](=O)[O-])cc1 ZINC000016534159 556142771 /nfs/dbraw/zinc/14/27/71/556142771.db2.gz YOVHQNANCJOQML-JCMHNJIXSA-N 0 2 481.468 4.246 50 0 JIAALN O=S(=O)(Nc1ccccc1NS(=O)(=O)c1ccccc1OC(F)(F)F)c1ccc(F)cc1 ZINC000024990064 556170576 /nfs/dbraw/zinc/17/05/76/556170576.db2.gz AEPVDRIEPUXREH-UHFFFAOYSA-N 0 2 490.456 4.326 50 0 JIAALN Cc1cc(C)cc(NC(=O)[C@H](OC(=O)CC2SC(N3CCCC3)=NC2=O)c2ccccc2)c1 ZINC000013134151 556361710 /nfs/dbraw/zinc/36/17/10/556361710.db2.gz CVJURHXJSPDAHM-IFMALSPDSA-N 0 2 465.575 4.010 50 0 JIAALN Cc1cc(C)cc(NC(=O)[C@H](OC(=O)C[C@H]2SC(N3CCCC3)=NC2=O)c2ccccc2)c1 ZINC000013134151 556361713 /nfs/dbraw/zinc/36/17/13/556361713.db2.gz CVJURHXJSPDAHM-IFMALSPDSA-N 0 2 465.575 4.010 50 0 JIAALN COc1cc2c(cc1OC)-c1c(c(C(=O)Nc3ccon3)nn1-c1ccc(Br)cc1)C2 ZINC000032073356 556413619 /nfs/dbraw/zinc/41/36/19/556413619.db2.gz LQGJVKZXUJTGKZ-UHFFFAOYSA-N 0 2 481.306 4.464 50 0 JIAALN Cc1ccc(NC(=O)C[NH+]2CCN(c3ccc(C(=O)[O-])cc3NC(=O)c3ccccc3C)CC2)cc1 ZINC000032946883 556562077 /nfs/dbraw/zinc/56/20/77/556562077.db2.gz ASNMUBRPJFCYJG-UHFFFAOYSA-N 0 2 486.572 4.015 50 0 JIAALN CC(=O)Nc1c(C)cccc1-c1nnc(SCC(=O)Nc2cccc(C(F)(F)F)c2)[nH]c1=O ZINC000064743356 569625178 /nfs/dbraw/zinc/62/51/78/569625178.db2.gz QKPQPNTXIHIWCH-UHFFFAOYSA-N 0 2 477.468 4.261 50 0 JIAALN CC(=O)Nc1c(C)cc(C)cc1-c1nnc(SCC(=O)Nc2ccc(F)c(Cl)c2)[nH]c1=O ZINC000064774459 569626417 /nfs/dbraw/zinc/62/64/17/569626417.db2.gz IDHCSZAUKNKIFQ-UHFFFAOYSA-N 0 2 475.933 4.343 50 0 JIAALN CC(=O)Nc1c(C)cc(C)cc1-c1nnc(S[C@H](C)C(=O)Nc2ccc(F)cc2)[nH]c1=O ZINC000064774509 569626494 /nfs/dbraw/zinc/62/64/94/569626494.db2.gz BVELUGFEYWAJMP-CYBMUJFWSA-N 0 2 455.515 4.078 50 0 JIAALN CC(C)C(=O)Nc1ccccc1-c1nnc(S[C@H](C)C(=O)Nc2ccc(F)cc2F)[nH]c1=O ZINC000064774596 569626736 /nfs/dbraw/zinc/62/67/36/569626736.db2.gz BCOBOYOMTPIBJX-GFCCVEGCSA-N 0 2 473.505 4.236 50 0 JIAALN Cc1ccc(NC(=O)CSc2nnc(-c3ccccc3NC(=O)C(C)C)c(=O)[nH]2)cc1C ZINC000064774583 569626764 /nfs/dbraw/zinc/62/67/64/569626764.db2.gz RJBJBALWGUFSTA-UHFFFAOYSA-N 0 2 451.552 4.186 50 0 JIAALN CC(=O)Nc1c(C)cccc1-c1nnc(SCC(=O)Nc2ccc(Cl)cc2C)[nH]c1=O ZINC000064774856 569627076 /nfs/dbraw/zinc/62/70/76/569627076.db2.gz OWLABYNPVWHIMG-UHFFFAOYSA-N 0 2 457.943 4.204 50 0 JIAALN CC(=O)Nc1c(C)cccc1-c1nnc(SCC(=O)Nc2ccc(C(C)C)cc2)[nH]c1=O ZINC000064774875 569627181 /nfs/dbraw/zinc/62/71/81/569627181.db2.gz XCDGSJCHFADHEH-UHFFFAOYSA-N 0 2 451.552 4.365 50 0 JIAALN COc1ccc(C2=NN(C(C)=O)[C@H](c3cc(Br)c(O)c(Br)c3)O2)cc1 ZINC000064819673 569635907 /nfs/dbraw/zinc/63/59/07/569635907.db2.gz PAQNRELLUZUJOR-KRWDZBQOSA-N 0 2 470.117 4.165 50 0 JIAALN COc1cc(-c2nnc(CCC(=O)NCC(C)C)c(=O)[nH]2)ccc1OCc1ccccc1Cl ZINC000034766837 569658533 /nfs/dbraw/zinc/65/85/33/569658533.db2.gz SYTSXOKREXYOHW-UHFFFAOYSA-N 0 2 470.957 4.190 50 0 JIAALN CCCN1C(=O)C(c2c(C)[nH]c3ccccc32)=C(c2c(CC)[nH]n(-c3ccccc3)c2=O)C1=O ZINC000034919190 569671982 /nfs/dbraw/zinc/67/19/82/569671982.db2.gz HKACHAWGCRYSJF-JOCHJYFZSA-N 0 2 454.530 4.438 50 0 JIAALN CC(C)C[C@@H](CC(=O)N1CCOCC1)c1c(O)cc(=O)c2c(O)cc(-c3ccccc3)oc1-2 ZINC000096221628 569738946 /nfs/dbraw/zinc/73/89/46/569738946.db2.gz AEAYXNBJHMUIGC-SFHVURJKSA-N 0 2 451.519 4.250 50 0 biogenic JIAALN CC(C)C[C@@H](CC(=O)N1CCOCC1)c1c(=O)cc(O)c2c(O)cc(-c3ccccc3)oc1-2 ZINC000096221628 569738947 /nfs/dbraw/zinc/73/89/47/569738947.db2.gz AEAYXNBJHMUIGC-SFHVURJKSA-N 0 2 451.519 4.250 50 0 biogenic JIAALN COc1ccccc1N(Cc1nn2c(nc(C)cc2=O)[nH]1)C(=O)C(c1ccccc1)c1ccccc1 ZINC000096319233 569740141 /nfs/dbraw/zinc/74/01/41/569740141.db2.gz POLAAFFXGQTEMY-UHFFFAOYSA-N 0 2 479.540 4.100 50 0 JIAALN O=c1occ(C[NH+]2CCN(c3cccc(Cl)c3)CC2)c(O)c1C[N@@H+]1CC[C@@H](c2ccccc2)C1 ZINC000101372717 569794691 /nfs/dbraw/zinc/79/46/91/569794691.db2.gz SXNIOUCNKJBDSH-OAQYLSRUSA-N 0 2 480.008 4.311 50 0 JIAALN O=c1occ(C[NH+]2CCN(c3cccc(Cl)c3)CC2)c(O)c1C[N@H+]1CC[C@@H](c2ccccc2)C1 ZINC000101372717 569794692 /nfs/dbraw/zinc/79/46/92/569794692.db2.gz SXNIOUCNKJBDSH-OAQYLSRUSA-N 0 2 480.008 4.311 50 0 JIAALN COc1cc([C@@H]2CC(c3c(O)[nH]c(=S)n(C)c3=O)=Nc3ccccc3S2)cc(OC)c1O ZINC000101494882 569800055 /nfs/dbraw/zinc/80/00/55/569800055.db2.gz ULEWOCMVOONZKP-KRWDZBQOSA-N 0 2 471.560 4.229 50 0 JIAALN COc1cc([C@@H]2CC(c3c(=O)[nH]c(=S)n(C)c3O)=Nc3ccccc3S2)cc(OC)c1O ZINC000101494882 569800056 /nfs/dbraw/zinc/80/00/56/569800056.db2.gz ULEWOCMVOONZKP-KRWDZBQOSA-N 0 2 471.560 4.229 50 0 JIAALN O=c1[nH]c(O)c(C2=Nc3ccccc3S[C@H](c3cccc(O)c3)C2)c(=O)n1Cc1ccccc1 ZINC000101766694 569804824 /nfs/dbraw/zinc/80/48/24/569804824.db2.gz HXGCPRHCBAWZNK-QFIPXVFZSA-N 0 2 471.538 4.354 50 0 JIAALN O=c1[nH]c(=O)n(Cc2ccccc2)c(O)c1C1=Nc2ccccc2S[C@H](c2cccc(O)c2)C1 ZINC000101766694 569804825 /nfs/dbraw/zinc/80/48/25/569804825.db2.gz HXGCPRHCBAWZNK-QFIPXVFZSA-N 0 2 471.538 4.354 50 0 JIAALN CCOc1ccc(OCC)c(NS(=O)(=O)c2cc3c(cc2Br)CCN3C(=O)CC)c1 ZINC000040450336 569828384 /nfs/dbraw/zinc/82/83/84/569828384.db2.gz BCHNYMJZAAEOMN-UHFFFAOYSA-N 0 2 497.411 4.346 50 0 JIAALN Cc1cc(NS(=O)(=O)c2ccc(NC(=O)CCCOc3ccc(Cl)cc3)cc2)nc(C)n1 ZINC000001773679 194137605 /nfs/dbraw/zinc/13/76/05/194137605.db2.gz GPZMYSPDKJCLIJ-UHFFFAOYSA-N 0 2 474.970 4.345 50 0 JIAALN O=C(NC(=S)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1ccc(Cl)cc1Cl ZINC000002316394 194159564 /nfs/dbraw/zinc/15/95/64/194159564.db2.gz LSUGZZYMAFRPIA-UHFFFAOYSA-N 0 2 487.415 4.378 50 0 JIAALN CCOc1cc2[nH]c(=S)n(CCCCC(=O)NCCc3ccccc3)c(=O)c2cc1OCC ZINC000020644740 195194898 /nfs/dbraw/zinc/19/48/98/195194898.db2.gz ABGFEJHHDUBQEF-UHFFFAOYSA-N 0 2 469.607 4.386 50 0 JIAALN O=S(=O)(Nc1cccc(S(=O)(=O)N2CCCCC2)c1)c1cc(Cl)sc1Cl ZINC000020627047 195191182 /nfs/dbraw/zinc/19/11/82/195191182.db2.gz UAWKCHSNFYJLSX-UHFFFAOYSA-N 0 2 455.410 4.030 50 0 JIAALN O=C([O-])c1ccc(N2CCC(CC[NH+]3CCCCC3)CC2)c(NS(=O)(=O)c2cccs2)c1 ZINC000058013939 195362575 /nfs/dbraw/zinc/36/25/75/195362575.db2.gz KYGFMJKKQMOXDV-UHFFFAOYSA-N 0 2 477.652 4.340 50 0 JIAALN CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(N3CCN(c4cccc[nH+]4)CC3)c(C(=O)[O-])c2)cc1 ZINC000033253040 519046179 /nfs/dbraw/zinc/04/61/79/519046179.db2.gz ZMDDQZXNOUCFJT-UHFFFAOYSA-N 0 2 494.617 4.205 50 0 JIAALN CC(=O)Nc1ccc(C)cc1-c1nnc(S[C@@H](C)C(=O)Nc2ccccc2Cl)[nH]c1=O ZINC000021882657 519713430 /nfs/dbraw/zinc/71/34/30/519713430.db2.gz BUCHLQJANSHMKS-LBPRGKRZSA-N 0 2 457.943 4.284 50 0 JIAALN CC(=O)Nc1ccc(C)cc1-c1nnc(S[C@H](C)C(=O)Nc2ccc(C)cc2C)[nH]c1=O ZINC000021882668 519713553 /nfs/dbraw/zinc/71/35/53/519713553.db2.gz NRGTYTLIWRFREI-OAHLLOKOSA-N 0 2 451.552 4.247 50 0 JIAALN CCN(CC)C1=NC(=O)[C@@H](CC(=O)Nc2cccc(C(=O)Nc3ccc(N(CC)CC)cc3)c2)S1 ZINC000016598566 520567367 /nfs/dbraw/zinc/56/73/67/520567367.db2.gz IJZAEDQVEWDSPF-JOCHJYFZSA-N 0 2 495.649 4.454 50 0 JIAALN CCN(CC)C1=NC(=O)C(CC(=O)Nc2cccc(C(=O)Nc3ccc(N(CC)CC)cc3)c2)S1 ZINC000016598566 520567377 /nfs/dbraw/zinc/56/73/77/520567377.db2.gz IJZAEDQVEWDSPF-JOCHJYFZSA-N 0 2 495.649 4.454 50 0 JIAALN CCC(=O)Nc1ccc(C)cc1-c1nnc(S[C@@H](C)C(=O)Nc2cc(OC)cc(OC)c2)[nH]c1=O ZINC000021882732 521201854 /nfs/dbraw/zinc/20/18/54/521201854.db2.gz HZXRMPXOXHKYDB-AWEZNQCLSA-N 0 2 497.577 4.038 50 0 JIAALN CCC(=O)Nc1ccc(C)cc1-c1nnc(S[C@@H](C)C(=O)Nc2ccccc2C)[nH]c1=O ZINC000021882716 521203376 /nfs/dbraw/zinc/20/33/76/521203376.db2.gz HZYKWMKOMBGBLB-HNNXBMFYSA-N 0 2 451.552 4.329 50 0 JIAALN CCOC(=O)c1ccc(NS(=O)(=O)c2ccc(/C=C/c3onc(C)c3NC(C)=O)s2)cc1 ZINC000033306432 521521180 /nfs/dbraw/zinc/52/11/80/521521180.db2.gz OUWSRRPDFRLAIN-PKNBQFBNSA-N 0 2 475.548 4.151 50 0 JIAALN CCc1cccc(NS(=O)(=O)c2c3oc(C(=O)N4CCOCC4)c(C)c3cc(C)c2C)c1 ZINC000065010835 521773096 /nfs/dbraw/zinc/77/30/96/521773096.db2.gz WOPSOJHKJDKFQY-UHFFFAOYSA-N 0 2 456.564 4.194 50 0 JIAALN CCc1nc2n(n1)C(=O)C([C@H](c1ccc(F)c(F)c1)N1CCN(c3ccccc3F)CC1)S2 ZINC000022854862 522537331 /nfs/dbraw/zinc/53/73/31/522537331.db2.gz OPBOTTKVBMYUCX-FQEVSTJZSA-N 0 2 473.524 4.388 50 0 JIAALN Cc1cc(NS(=O)(=O)c2c(C)nc3sc4ccccc4n3c2=O)ccc1Br ZINC000021777411 525288822 /nfs/dbraw/zinc/28/88/22/525288822.db2.gz FGNQYPBMYDEZEY-UHFFFAOYSA-N 0 2 464.366 4.089 50 0 JIAALN COc1ccc2nc(NS(=O)(=O)c3ccc(C)cc3)c(Nc3ccc4c(c3)OCCO4)nc2c1 ZINC000016310433 525677441 /nfs/dbraw/zinc/67/74/41/525677441.db2.gz YLJXVGXIQADMKU-UHFFFAOYSA-N 0 2 478.530 4.262 50 0 JIAALN CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)cc3Cl)cc2)s1 ZINC000000711898 553766977 /nfs/dbraw/zinc/76/69/77/553766977.db2.gz OQPSADRBGWNRIX-UHFFFAOYSA-N 0 2 457.364 4.460 50 0 JIAALN O=C(NC[C@@H]1CCCO1)c1nn2c(nc(-c3ccccc3)cc2C(F)(F)F)c1Br ZINC000000826545 553788267 /nfs/dbraw/zinc/78/82/67/553788267.db2.gz HKISHZLIERJGSB-LBPRGKRZSA-N 0 2 469.261 4.086 50 0 JIAALN COc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Oc4ccccc4)cc3)cc2)ncn1 ZINC000000947851 553879873 /nfs/dbraw/zinc/87/98/73/553879873.db2.gz HZHGVAOHWAYZNR-UHFFFAOYSA-N 0 2 476.514 4.331 50 0 JIAALN CC(C)c1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc1 ZINC000002093558 554037347 /nfs/dbraw/zinc/03/73/47/554037347.db2.gz OEPFTPUEOHSQKQ-CWDLOFLHSA-N 0 2 498.627 4.350 50 0 biogenic JIAALN COc1ccc(OC)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(F)cc2)c1 ZINC000002265749 554124971 /nfs/dbraw/zinc/12/49/71/554124971.db2.gz JPEFDJOHLPERCB-UHFFFAOYSA-N 0 2 454.483 4.331 50 0 JIAALN CC(=O)Nc1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(F)cc2)cc1 ZINC000002361590 554165921 /nfs/dbraw/zinc/16/59/21/554165921.db2.gz KRPHPMUYFQSXLY-UHFFFAOYSA-N 0 2 451.483 4.272 50 0 JIAALN O=C(C1CCC(Cn2c(=O)c3sccc3[nH]c2=S)CC1)N1CCN(c2ccccc2)CC1 ZINC000002925587 554410939 /nfs/dbraw/zinc/41/09/39/554410939.db2.gz BRPPLSOLUCRHIZ-UHFFFAOYSA-N 0 2 468.648 4.276 50 0 JIAALN O=C(NCc1ccccc1Cl)c1ccc(Cn2c(=O)c3cc4c(cc3[nH]c2=S)OCO4)cc1 ZINC000002975417 554415843 /nfs/dbraw/zinc/41/58/43/554415843.db2.gz HYIDRBQKIRAMDG-UHFFFAOYSA-N 0 2 479.945 4.046 50 0 JIAALN COCCNC(=O)c1c2c(sc1NC(=O)c1cc(-c3cc(Cl)ccc3O)n[nH]1)CCCC2 ZINC000008845791 554743627 /nfs/dbraw/zinc/74/36/27/554743627.db2.gz ADNSKNJTINRSQH-UHFFFAOYSA-N 0 2 474.970 4.005 50 0 JIAALN Cc1ccccc1-n1ccnc1SCC(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC000009317760 555093127 /nfs/dbraw/zinc/09/31/27/555093127.db2.gz LFBUUOFDXVZVOP-UHFFFAOYSA-N 0 2 485.616 4.169 50 0 JIAALN CC[C@@H](Oc1ccc(Cl)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC000009526077 555319842 /nfs/dbraw/zinc/31/98/42/555319842.db2.gz QQVMTIFPLXDNRI-QGZVFWFLSA-N 0 2 451.957 4.393 50 0 JIAALN COc1ccc(NS(=O)(=O)c2cc(C(=O)N3CCN(c4cccc(C)c4C)CC3)ccc2F)cc1 ZINC000009562409 555363186 /nfs/dbraw/zinc/36/31/86/555363186.db2.gz KEGKTDCLIQDRHT-UHFFFAOYSA-N 0 2 497.592 4.214 50 0 JIAALN COc1ccccc1NS(=O)(=O)c1cc(C(=O)N2CCN(c3cccc(C)c3C)CC2)ccc1F ZINC000009581095 555387462 /nfs/dbraw/zinc/38/74/62/555387462.db2.gz ORQJEFGRUAMWMI-UHFFFAOYSA-N 0 2 497.592 4.214 50 0 JIAALN CCc1ccc(NS(=O)(=O)c2ccc3[nH]cc(C(=O)N[C@@H]4CCCC[C@@H]4C)c(=O)c3c2)cc1 ZINC000009680067 555407337 /nfs/dbraw/zinc/40/73/37/555407337.db2.gz AVJSZJQBVBTSDI-KSFYIVLOSA-N 0 2 467.591 4.200 50 0 JIAALN CCc1ccc(NS(=O)(=O)c2ccc3ncc(C(=O)N[C@@H]4CCCC[C@@H]4C)c(O)c3c2)cc1 ZINC000009680067 555407340 /nfs/dbraw/zinc/40/73/40/555407340.db2.gz AVJSZJQBVBTSDI-KSFYIVLOSA-N 0 2 467.591 4.200 50 0 JIAALN O=C(C[C@@H]1SC(N2CCCC2)=NC1=O)Nc1ccc(C(=O)N[C@@H]2CCSc3ccccc32)cc1 ZINC000009594712 555411004 /nfs/dbraw/zinc/41/10/04/555411004.db2.gz RXKSWFHCRCZCAC-CTNGQTDRSA-N 0 2 494.642 4.076 50 0 JIAALN O=C(CC1SC(N2CCCC2)=NC1=O)Nc1ccc(C(=O)N[C@@H]2CCSc3ccccc32)cc1 ZINC000009594712 555411007 /nfs/dbraw/zinc/41/10/07/555411007.db2.gz RXKSWFHCRCZCAC-CTNGQTDRSA-N 0 2 494.642 4.076 50 0 JIAALN O=C(NCCc1ccco1)c1ccc2nc(NS(=O)(=O)c3ccc(Cl)cc3)sc2c1 ZINC000013690734 555584877 /nfs/dbraw/zinc/58/48/77/555584877.db2.gz WGOOKKUHTPJZIA-UHFFFAOYSA-N 0 2 461.952 4.316 50 0 JIAALN COC(=O)c1ccc(NC(=O)c2ccc3nc(NS(=O)(=O)c4ccc(OC)cc4)sc3c2)cc1 ZINC000013691612 555585811 /nfs/dbraw/zinc/58/58/11/555585811.db2.gz WTGQLCWAUGNJJQ-UHFFFAOYSA-N 0 2 497.554 4.145 50 0 JIAALN O=C(C[C@H]1SC(N2CCCC2)=NC1=O)Nc1ccc(C(=O)N(Cc2ccc(F)cc2)C2CC2)cc1 ZINC000014239318 555740777 /nfs/dbraw/zinc/74/07/77/555740777.db2.gz IQPNCJXAQSSRES-JOCHJYFZSA-N 0 2 494.592 4.053 50 0 JIAALN O=C(CC1SC(N2CCCC2)=NC1=O)Nc1ccc(C(=O)N(Cc2ccc(F)cc2)C2CC2)cc1 ZINC000014239318 555740779 /nfs/dbraw/zinc/74/07/79/555740779.db2.gz IQPNCJXAQSSRES-JOCHJYFZSA-N 0 2 494.592 4.053 50 0 JIAALN Cc1ccc(-c2nc(S(=O)(=O)c3ccccc3)c(SCC(=O)NCc3ccco3)[nH]2)cc1 ZINC000011695908 555803000 /nfs/dbraw/zinc/80/30/00/555803000.db2.gz JOYNYGLHSRBDAI-UHFFFAOYSA-N 0 2 467.572 4.219 50 0 JIAALN Cc1ccc(-c2nc(SCC(=O)NCc3ccco3)c(S(=O)(=O)c3ccccc3)[nH]2)cc1 ZINC000011695908 555803003 /nfs/dbraw/zinc/80/30/03/555803003.db2.gz JOYNYGLHSRBDAI-UHFFFAOYSA-N 0 2 467.572 4.219 50 0 JIAALN CC[C@H](Sc1nnc(-c2cc(C)ccc2NC(C)=O)c(=O)[nH]1)C(=O)Nc1cccc(OC)c1 ZINC000021882649 555856905 /nfs/dbraw/zinc/85/69/05/555856905.db2.gz XAZNWHUOMJIQIM-IBGZPJMESA-N 0 2 467.551 4.029 50 0 JIAALN O=C(Nc1ccc(Cl)c(Cl)c1)c1no[n+]([O-])c1C(=O)Nc1ccc(Cl)c(Cl)c1 ZINC000012428537 555979936 /nfs/dbraw/zinc/97/99/36/555979936.db2.gz UDWFFOJRMQWRMM-UHFFFAOYSA-N 0 2 462.076 4.426 50 0 JIAALN COc1ccc(OCCNC(=O)Cc2ccc(NS(=O)(=O)c3ccc(Cl)cc3F)cc2)cc1 ZINC000012584591 556081992 /nfs/dbraw/zinc/08/19/92/556081992.db2.gz GGJWICMHJUMVQW-UHFFFAOYSA-N 0 2 492.956 4.026 50 0 JIAALN O=C(C[C@@H]1SC(N2CCCCC2)=NC1=O)Nc1ccc(C(=O)Nc2ccc3c(c2)CCC3)cc1 ZINC000012909837 556128924 /nfs/dbraw/zinc/12/89/24/556128924.db2.gz GNTFVWFVOLBEKO-QFIPXVFZSA-N 0 2 476.602 4.240 50 0 JIAALN O=C(CC1SC(N2CCCCC2)=NC1=O)Nc1ccc(C(=O)Nc2ccc3c(c2)CCC3)cc1 ZINC000012909837 556128927 /nfs/dbraw/zinc/12/89/27/556128927.db2.gz GNTFVWFVOLBEKO-QFIPXVFZSA-N 0 2 476.602 4.240 50 0 JIAALN O=C(C[C@H]1SC(N2CCCCC2)=NC1=O)Nc1ccc(C(=O)Nc2ccc3c(c2)CCC3)cc1 ZINC000012909844 556128969 /nfs/dbraw/zinc/12/89/69/556128969.db2.gz GNTFVWFVOLBEKO-JOCHJYFZSA-N 0 2 476.602 4.240 50 0 JIAALN O=C(CC1SC(N2CCCCC2)=NC1=O)Nc1ccc(C(=O)Nc2ccc3c(c2)CCC3)cc1 ZINC000012909844 556128973 /nfs/dbraw/zinc/12/89/73/556128973.db2.gz GNTFVWFVOLBEKO-JOCHJYFZSA-N 0 2 476.602 4.240 50 0 JIAALN CCN(CC)C1=NC(=O)[C@@H](CC(=O)Nc2cccc(C(=O)NC34CC5CC(CC(C5)C3)C4)c2)S1 ZINC000012995102 556187453 /nfs/dbraw/zinc/18/74/53/556187453.db2.gz ZOVXNPVBZTZGEB-BSMLIHBTSA-N 0 2 482.650 4.054 50 0 JIAALN CCN(CC)C1=NC(=O)C(CC(=O)Nc2cccc(C(=O)NC34CC5CC(CC(C5)C3)C4)c2)S1 ZINC000012995102 556187456 /nfs/dbraw/zinc/18/74/56/556187456.db2.gz ZOVXNPVBZTZGEB-BSMLIHBTSA-N 0 2 482.650 4.054 50 0 JIAALN O=C([O-])[C@H](Cc1cn(Cc2ccccc2)c[nH+]1)NC(=O)OCC1c2ccccc2-c2ccccc21 ZINC000025783275 556235376 /nfs/dbraw/zinc/23/53/76/556235376.db2.gz AZBCBZPTQNYCPF-SANMLTNESA-N 0 2 467.525 4.466 50 0 JIAALN Cc1ccccc1N1CCN(c2nc3ccccc3nc2NS(=O)(=O)c2ccccc2)CC1 ZINC000013039573 556240688 /nfs/dbraw/zinc/24/06/88/556240688.db2.gz BFSRTBLUYSKXGQ-UHFFFAOYSA-N 0 2 459.575 4.066 50 0 JIAALN Cc1cccc(C(=O)NCCC(=O)Nc2cc(Cl)ccc2NS(=O)(=O)c2ccccc2F)c1 ZINC000031651477 556401179 /nfs/dbraw/zinc/40/11/79/556401179.db2.gz TYZJYJXDXDKSQO-UHFFFAOYSA-N 0 2 489.956 4.347 50 0 JIAALN CC(=O)Nc1c(C)cc(C)cc1-c1nnc(SCC(=O)Nc2cc(C)cc(C)c2)[nH]c1=O ZINC000064774488 569626589 /nfs/dbraw/zinc/62/65/89/569626589.db2.gz RDXDVUJYNMVNEY-UHFFFAOYSA-N 0 2 451.552 4.167 50 0 JIAALN COc1ccc(NC(=O)CSc2nnc(-c3ccccc3NC(=O)C(C)C)c(=O)[nH]2)cc1Cl ZINC000064774570 569626704 /nfs/dbraw/zinc/62/67/04/569626704.db2.gz KCWXQGDIVSSNNX-UHFFFAOYSA-N 0 2 487.969 4.232 50 0 JIAALN CC(C)C(=O)Nc1ccccc1-c1nnc(S[C@H](C)C(=O)Nc2cc(F)cc(F)c2)[nH]c1=O ZINC000064774598 569626856 /nfs/dbraw/zinc/62/68/56/569626856.db2.gz RXZZHHHJBQSKMU-GFCCVEGCSA-N 0 2 473.505 4.236 50 0 JIAALN CCC(=O)Nc1ccccc1-c1nnc(SCC(=O)Nc2c(C)cc(C)cc2C)[nH]c1=O ZINC000064774896 569627189 /nfs/dbraw/zinc/62/71/89/569627189.db2.gz KFEYRNBKDSHOBX-UHFFFAOYSA-N 0 2 451.552 4.249 50 0 JIAALN COc1cc(-c2nnc(CCC(=O)NCCC(C)C)c(=O)[nH]2)ccc1OCc1ccccc1F ZINC000034766451 569658639 /nfs/dbraw/zinc/65/86/39/569658639.db2.gz WARWRKJRMGOOKG-UHFFFAOYSA-N 0 2 468.529 4.066 50 0 JIAALN COc1cc(-c2nnc(CCC(=O)N[C@H](C)c3ccccc3)c(=O)[nH]2)ccc1OCC(C)C ZINC000034767243 569658709 /nfs/dbraw/zinc/65/87/09/569658709.db2.gz WUNIYCDGAXRAFL-QGZVFWFLSA-N 0 2 450.539 4.098 50 0 JIAALN CC[C@H](Sc1nnc(-c2ccccc2NC(C)=O)c(=O)[nH]1)C(=O)Nc1cccc(C)c1C ZINC000035377904 569685315 /nfs/dbraw/zinc/68/53/15/569685315.db2.gz MNFDLWFCLDJMDD-IBGZPJMESA-N 0 2 451.552 4.329 50 0 JIAALN O=C(C[C@H](c1ccccc1)c1c(O)cc(=O)c2c(O)cc(-c3ccccc3)oc1-2)N1CCOCC1 ZINC000096114169 569733295 /nfs/dbraw/zinc/73/32/95/569733295.db2.gz HKINTJMYLSJRRE-HXUWFJFHSA-N 0 2 471.509 4.252 50 0 biogenic JIAALN O=C(C[C@H](c1ccccc1)c1c(=O)cc(O)c2c(O)cc(-c3ccccc3)oc1-2)N1CCOCC1 ZINC000096114169 569733296 /nfs/dbraw/zinc/73/32/96/569733296.db2.gz HKINTJMYLSJRRE-HXUWFJFHSA-N 0 2 471.509 4.252 50 0 biogenic JIAALN COC(=O)C[C@@H](c1ccc(C(=O)OC)cc1)c1c(O)ccc2c(=O)c(-c3ccc(O)cc3)coc21 ZINC000096115242 569734164 /nfs/dbraw/zinc/73/41/64/569734164.db2.gz ZWJIOJFGBCWQOP-FQEVSTJZSA-N 0 2 474.465 4.353 50 0 biogenic JIAALN COC(=O)C[C@@H](c1cc2ccccc2[nH]c1=O)c1c(O)ccc2c(=O)c(-c3ccc(O)cc3)coc21 ZINC000096115740 569734637 /nfs/dbraw/zinc/73/46/37/569734637.db2.gz RYZAKSZUAUZTFU-IBGZPJMESA-N 0 2 483.476 4.408 50 0 biogenic JIAALN COc1cc([C@@H]2CC(=O)Oc3ccc(C(=O)c4ccc(Cl)cc4)c(O)c32)cc2c1OCO2 ZINC000263586204 570171603 /nfs/dbraw/zinc/17/16/03/570171603.db2.gz RGHPBJQFCYBSPW-INIZCTEOSA-N 0 2 452.846 4.455 50 0 JIAALN C[C@@H]1CCC[C@@H](NC(=O)c2ccc3c(c2)[nH]c(=S)n(Cc2ccc4c(c2)OCO4)c3=O)[C@H]1C ZINC000334158848 570184433 /nfs/dbraw/zinc/18/44/33/570184433.db2.gz HELDDKHRLIEPNV-ZRGWGRIASA-N 0 2 465.575 4.017 50 0 JIAALN Cc1ccc(C)c(C(=O)CCC(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)nc(C)n3)cc2)c1 ZINC000003533689 194335970 /nfs/dbraw/zinc/33/59/70/194335970.db2.gz OVOQZJMCUFRXAR-UHFFFAOYSA-N 0 2 466.563 4.113 50 0 JIAALN CCOc1c(Br)cc(C[NH2+]c2ccc(N3CCOCC3)c(C(=O)[O-])c2)cc1OC ZINC000009906129 195017759 /nfs/dbraw/zinc/01/77/59/195017759.db2.gz XTZPQJPCUFJYDJ-UHFFFAOYSA-N 0 2 465.344 4.003 50 0 JIAALN Cc1noc(C)c1C[NH+]1CCN([C@@H](C(=O)[O-])c2c[nH]c3cc(OCc4ccccc4)ccc32)CC1 ZINC000020734209 195211788 /nfs/dbraw/zinc/21/17/88/195211788.db2.gz HLRPWSXKOYBZNE-AREMUKBSSA-N 0 2 474.561 4.295 50 0 JIAALN O=C([O-])c1cc(NS(=O)(=O)c2cccs2)ccc1N1CCC(CC[NH+]2CCCCC2)CC1 ZINC000058013928 195362521 /nfs/dbraw/zinc/36/25/21/195362521.db2.gz DTCFBWWSJUJYMK-UHFFFAOYSA-N 0 2 477.652 4.340 50 0 JIAALN COC(=O)/C=C/c1cc(OC)c(OC)c(S(=O)(=O)Nc2ccccc2-c2cccs2)c1 ZINC000058079868 195363840 /nfs/dbraw/zinc/36/38/40/195363840.db2.gz TXUODCAIZNDIOD-ZHACJKMWSA-N 0 2 459.545 4.419 50 0 JIAALN CCOc1ccccc1NS(=O)(=O)c1c2oc(C(=O)N3CCOCC3)c(C)c2cc(C)c1C ZINC000065010851 521554579 /nfs/dbraw/zinc/55/45/79/521554579.db2.gz UYSIPAULIOCWEG-UHFFFAOYSA-N 0 2 472.563 4.030 50 0 JIAALN COC(=O)c1ccc(NS(=O)(=O)c2ccc(/C=C/c3onc(C)c3NC(=O)C3CC3)s2)cc1 ZINC000033306670 522132581 /nfs/dbraw/zinc/13/25/81/522132581.db2.gz OLIDDXXAEBRMBR-PKNBQFBNSA-N 0 2 487.559 4.151 50 0 JIAALN COc1cc(OC)c(NS(=O)(=O)c2c(C)n(C)c(C)c2C(=O)N2CCCCCC2)cc1Cl ZINC000008604980 522814965 /nfs/dbraw/zinc/81/49/65/522814965.db2.gz FCMKEDAIKPBUIK-UHFFFAOYSA-N 0 2 484.018 4.130 50 0 JIAALN COc1ccc(C2(C(=O)Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)CCCC2)cc1OC ZINC000016286326 523866785 /nfs/dbraw/zinc/86/67/85/523866785.db2.gz QLVHVMWDDVQPEB-UHFFFAOYSA-N 0 2 487.603 4.412 50 0 JIAALN Cc1ccc(Sc2cc3c(cc2NS(=O)(=O)c2ccccc2F)n(C)c(=O)n3C)cc1 ZINC000045941172 525671098 /nfs/dbraw/zinc/67/10/98/525671098.db2.gz NOEHMRWOYYAESS-UHFFFAOYSA-N 0 2 457.552 4.277 50 0 JIAALN Cc1cc2nc3s/c(=C\c4cc(Br)c(O)c(Br)c4)c(=O)n3c2cc1C ZINC000002915197 525679603 /nfs/dbraw/zinc/67/96/03/525679603.db2.gz VRJMMTLYOGGKAZ-CHHVJCJISA-N 0 2 480.181 4.304 50 0 JIAALN O=S(=O)(Nc1ccc2c(c1)CCCN2S(=O)(=O)c1ccccc1)c1ccc(Cl)s1 ZINC000021755905 527250267 /nfs/dbraw/zinc/25/02/67/527250267.db2.gz YNSRMVULECGFSN-UHFFFAOYSA-N 0 2 469.009 4.344 50 0 JIAALN COc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3Oc3ccccc3)cc2)ncn1 ZINC000000954838 553882892 /nfs/dbraw/zinc/88/28/92/553882892.db2.gz ZZAWZYYWLQTJGJ-UHFFFAOYSA-N 0 2 476.514 4.331 50 0 JIAALN Cc1cc(Br)cc(C)c1OCC(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC000000955066 553883222 /nfs/dbraw/zinc/88/32/22/553883222.db2.gz JRQODUJYJFLYDN-UHFFFAOYSA-N 0 2 496.408 4.341 50 0 JIAALN COc1cc(NS(=O)(=O)c2ccc(Nc3nc(-c4ccc(C)cc4)cs3)cc2)nc(OC)n1 ZINC000002814751 554362285 /nfs/dbraw/zinc/36/22/85/554362285.db2.gz AZSOXNIEJLRVNZ-UHFFFAOYSA-N 0 2 483.575 4.470 50 0 JIAALN CCCCC(=O)Nc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)cc1 ZINC000002857454 554383962 /nfs/dbraw/zinc/38/39/62/554383962.db2.gz UNISOPUDSPARJE-UHFFFAOYSA-N 0 2 458.565 4.325 50 0 JIAALN O=C(CCCCCn1c(=O)c2cc3c(cc2[nH]c1=S)OCO3)NCc1cccc(Cl)c1 ZINC000002974394 554414975 /nfs/dbraw/zinc/41/49/75/554414975.db2.gz NALVQAMAJDJKMA-UHFFFAOYSA-N 0 2 459.955 4.318 50 0 JIAALN COc1ccc(Cn2c(=O)c3ccc(C(=O)Nc4ccc(OC)c(OC)c4)cc3[nH]c2=S)cc1 ZINC000003630333 554467658 /nfs/dbraw/zinc/46/76/58/554467658.db2.gz PEFCSGRMOAVXHY-UHFFFAOYSA-N 0 2 477.542 4.012 50 0 JIAALN C[C@@H](OC(=O)c1ccc(NS(=O)(=O)c2ccc(Cl)s2)cc1)C(=O)NCc1ccccc1 ZINC000006093646 554505046 /nfs/dbraw/zinc/50/50/46/554505046.db2.gz GIOMNDOLLGPNOX-CQSZACIVSA-N 0 2 478.979 4.064 50 0 JIAALN O=C(C[C@H]1SC(N2CCCCC2)=NC1=O)Nc1ccc(C(=O)N[C@H]2CCCc3ccccc32)cc1 ZINC000008755581 554657409 /nfs/dbraw/zinc/65/74/09/554657409.db2.gz IWSXVSOFRTWMPF-XZOQPEGZSA-N 0 2 490.629 4.307 50 0 JIAALN O=C(CC1SC(N2CCCCC2)=NC1=O)Nc1ccc(C(=O)N[C@H]2CCCc3ccccc32)cc1 ZINC000008755581 554657410 /nfs/dbraw/zinc/65/74/10/554657410.db2.gz IWSXVSOFRTWMPF-XZOQPEGZSA-N 0 2 490.629 4.307 50 0 JIAALN CC1CCN(S(=O)(=O)c2ccc(NC(=O)c3cc(-c4cc(Cl)ccc4O)n[nH]3)cc2)CC1 ZINC000009243640 555018814 /nfs/dbraw/zinc/01/88/14/555018814.db2.gz GOCRQRBAFUYALP-UHFFFAOYSA-N 0 2 474.970 4.109 50 0 JIAALN CCN(CC)C1=NC(=O)[C@@H](CC(=O)Nc2cccc(C(=O)NCCCCc3ccccc3)c2)S1 ZINC000009586787 555397814 /nfs/dbraw/zinc/39/78/14/555397814.db2.gz KVXPEPDGAMGLBL-JOCHJYFZSA-N 0 2 480.634 4.108 50 0 JIAALN CCN(CC)C1=NC(=O)C(CC(=O)Nc2cccc(C(=O)NCCCCc3ccccc3)c2)S1 ZINC000009586787 555397820 /nfs/dbraw/zinc/39/78/20/555397820.db2.gz KVXPEPDGAMGLBL-JOCHJYFZSA-N 0 2 480.634 4.108 50 0 JIAALN COc1ccc(NS(=O)(=O)c2ccc(C)c(NS(=O)(=O)c3ccc(Cl)s3)c2)cc1 ZINC000009612441 555445503 /nfs/dbraw/zinc/44/55/03/555445503.db2.gz RVYYAQWLOZFHRO-UHFFFAOYSA-N 0 2 472.997 4.320 50 0 JIAALN O=C(Nc1cccc(C(=O)NC2CC2)c1)c1ccc(NS(=O)(=O)c2ccc(Cl)s2)cc1 ZINC000009783039 555504114 /nfs/dbraw/zinc/50/41/14/555504114.db2.gz YNJJMRFRYPEJKZ-UHFFFAOYSA-N 0 2 475.979 4.347 50 0 JIAALN C[C@@H](NC(=O)c1ccc(NC(=O)C[C@H]2SC(N3CCCCC3)=NC2=O)cc1)c1cccs1 ZINC000009789360 555507988 /nfs/dbraw/zinc/50/79/88/555507988.db2.gz PZRXQBHZSUUVTN-DNVCBOLYSA-N 0 2 470.620 4.052 50 0 JIAALN C[C@@H](NC(=O)c1ccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)cc1)c1cccs1 ZINC000009789360 555507991 /nfs/dbraw/zinc/50/79/91/555507991.db2.gz PZRXQBHZSUUVTN-DNVCBOLYSA-N 0 2 470.620 4.052 50 0 JIAALN CCN(CCCNC(=O)c1ccc2c(c1)[nH]c(=S)n(Cc1ccco1)c2=O)c1ccccc1 ZINC000010134348 555635757 /nfs/dbraw/zinc/63/57/57/555635757.db2.gz MTDNVVOGMAGTAX-UHFFFAOYSA-N 0 2 462.575 4.347 50 0 JIAALN COc1ccccc1NS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc3ccccc3c2)cc1 ZINC000020275069 555749769 /nfs/dbraw/zinc/74/97/69/555749769.db2.gz QPKAAIXFWKQURY-UHFFFAOYSA-N 0 2 468.556 4.450 50 0 JIAALN COC(=O)c1c(=O)c2cc(Cl)ccc2[nH]c1SCC(=O)Nc1ccc(OC)cc1OC ZINC000015731469 555974684 /nfs/dbraw/zinc/97/46/84/555974684.db2.gz 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C[C@H]1CCc2c(sc3nc(CN4CCOCC4)nc(NS(=O)(=O)c4ccc(Cl)cc4)c23)C1 ZINC000025664703 556228783 /nfs/dbraw/zinc/22/87/83/556228783.db2.gz ABLILIPGSMCFAN-AWEZNQCLSA-N 0 2 493.054 4.103 50 0 JIAALN COc1ccc(OC)c(S(=O)(=O)Nc2ccccc2SCc2cc(=O)n3cc(C)ccc3n2)c1 ZINC000033026209 569620948 /nfs/dbraw/zinc/62/09/48/569620948.db2.gz QYZMSQTXXQHQAF-UHFFFAOYSA-N 0 2 497.598 4.113 50 0 JIAALN Cc1cccc(NC(=O)C[NH+]2CCN(c3ccc(NC(=O)c4cccc(C)c4)c(C(=O)[O-])c3)CC2)c1 ZINC000064589658 569621200 /nfs/dbraw/zinc/62/12/00/569621200.db2.gz SSFFGTYAUPKTSD-UHFFFAOYSA-N 0 2 486.572 4.015 50 0 JIAALN COc1cc(NS(=O)(=O)c2ccc(/C=C/c3onc(C)c3NC(=O)C3CC3)s2)cc(OC)c1 ZINC000033306601 569622576 /nfs/dbraw/zinc/62/25/76/569622576.db2.gz WXIANAWXIMDHJR-SOFGYWHQSA-N 0 2 489.575 4.381 50 0 JIAALN Cc1cc(F)ccc1NC(=O)[C@H](C)Sc1nnc(-c2ccccc2NC(=O)C(C)C)c(=O)[nH]1 ZINC000064774614 569626894 /nfs/dbraw/zinc/62/68/94/569626894.db2.gz MBZRFNGFWDAXAD-AWEZNQCLSA-N 0 2 469.542 4.406 50 0 JIAALN O=C(CSc1nnc(-c2ccccc2NC(=O)c2ccccc2)c(=O)[nH]1)Nc1ccccc1 ZINC000064774743 569627070 /nfs/dbraw/zinc/62/70/70/569627070.db2.gz ASXVWFXCCDRGPQ-UHFFFAOYSA-N 0 2 457.515 4.227 50 0 JIAALN CCC(=O)Nc1ccccc1-c1nnc(SCC(=O)Nc2ccccc2Br)[nH]c1=O ZINC000064774891 569627224 /nfs/dbraw/zinc/62/72/24/569627224.db2.gz XTXUWAYEAJGABX-UHFFFAOYSA-N 0 2 488.367 4.086 50 0 JIAALN CCc1nnc2c(Oc3cccc(NS(=O)(=O)c4cccs4)c3)nc3ccccc3n12 ZINC000065096501 569660993 /nfs/dbraw/zinc/66/09/93/569660993.db2.gz YDYSDTLTBXYIPF-UHFFFAOYSA-N 0 2 451.533 4.495 50 0 JIAALN CCOc1ccc(OCC)c(NS(=O)(=O)c2cc(-c3c(C)noc3NC(C)=O)ccc2OC)c1 ZINC000065116064 569666055 /nfs/dbraw/zinc/66/60/55/569666055.db2.gz YCLKHKCZOGTAKC-UHFFFAOYSA-N 0 2 489.550 4.215 50 0 JIAALN CCOc1ccccc1NS(=O)(=O)c1cc(-c2nc(C)c(C(=O)N3CCCCC3)s2)n(C)c1 ZINC000065137522 569668426 /nfs/dbraw/zinc/66/84/26/569668426.db2.gz IZIDCUVPQZKGFD-UHFFFAOYSA-N 0 2 488.635 4.283 50 0 JIAALN CC(=O)Nc1ccccc1-c1nnc(SCC(=O)Nc2cc(Cl)ccc2Cl)[nH]c1=O ZINC000035377927 569685652 /nfs/dbraw/zinc/68/56/52/569685652.db2.gz MIAMPZKXCQRIAC-UHFFFAOYSA-N 0 2 464.334 4.240 50 0 JIAALN COc1ccccc1NC(=O)CSc1nnc(-c2ccccc2NC(=O)c2ccccc2)c(=O)[nH]1 ZINC000035378070 569685765 /nfs/dbraw/zinc/68/57/65/569685765.db2.gz MDBGIVUWNGQSLR-UHFFFAOYSA-N 0 2 487.541 4.236 50 0 JIAALN CCN(CC)C1=C(c2c(C)[nH]n(-c3ccc(F)cc3)c2=O)C(=O)N(c2cccc(Cl)c2)C1=O ZINC000035621314 569705584 /nfs/dbraw/zinc/70/55/84/569705584.db2.gz CWQXWZMLYWABIL-UHFFFAOYSA-N 0 2 468.916 4.305 50 0 JIAALN COc1ccc(-c2coc3c(c(O)cc4c3[C@H](c3cc(OC)c(O)c(OC)c3)CC(=O)O4)c2=O)cc1 ZINC000085875039 569715702 /nfs/dbraw/zinc/71/57/02/569715702.db2.gz UNCCDSZDFVRSIM-INIZCTEOSA-N 0 2 490.464 4.338 50 0 biogenic JIAALN COC(=O)/C=C\c1cc(OC)c(OC)c(S(=O)(=O)Nc2ccccc2-c2cccs2)c1 ZINC000096134025 569736343 /nfs/dbraw/zinc/73/63/43/569736343.db2.gz TXUODCAIZNDIOD-KHPPLWFESA-N 0 2 459.545 4.419 50 0 JIAALN COC(=O)C[C@@H](c1cc2c(c(OC)c1)OCO2)c1c(O)ccc2c(=O)c(-c3ccc(O)cc3)coc21 ZINC000096115922 569734895 /nfs/dbraw/zinc/73/48/95/569734895.db2.gz OCTAFJJWLKOAGP-SFHVURJKSA-N 0 2 490.464 4.304 50 0 biogenic JIAALN Cc1ccc(N2N=C(C(=O)c3ccccc3)[C@@H]3C(=O)N(c4ccc(Br)cc4)C(O)=C32)cc1 ZINC000100893657 569774498 /nfs/dbraw/zinc/77/44/98/569774498.db2.gz GVBFVBBFTLGZIK-RBBKRZOGSA-N 0 2 488.341 4.375 50 0 JIAALN COc1ccccc1CNC(Nc1ccccc1)=C1C(=O)NC(=O)N(c2cccc(Cl)c2)C1=O ZINC000101382485 569795465 /nfs/dbraw/zinc/79/54/65/569795465.db2.gz CRGURNIXJLMNGK-DQRAZIAOSA-N 0 2 476.920 4.045 50 0 JIAALN O=C1NC(=O)N(c2cccc(Cl)c2)C(=O)C1=C(NCc1cccc(F)c1)Nc1ccccc1 ZINC000101382471 569795482 /nfs/dbraw/zinc/79/54/82/569795482.db2.gz UTCOVEVGXWRYQX-MRCUWXFGSA-N 0 2 464.884 4.175 50 0 JIAALN CCCCn1c(=O)[nH]c(O)c(C2=Nc3ccccc3S[C@H](c3ccccc3OC)C2)c1=O ZINC000101495646 569800758 /nfs/dbraw/zinc/80/07/58/569800758.db2.gz FCRMPWCMNRXJBB-FQEVSTJZSA-N 0 2 451.548 4.409 50 0 JIAALN CCCCn1c(O)c(C2=Nc3ccccc3S[C@H](c3ccccc3OC)C2)c(=O)[nH]c1=O ZINC000101495646 569800759 /nfs/dbraw/zinc/80/07/59/569800759.db2.gz FCRMPWCMNRXJBB-FQEVSTJZSA-N 0 2 451.548 4.409 50 0 JIAALN CCc1nn2c(nc(CSc3nc4ccc(NC(=O)CCc5ccccc5)cc4s3)cc2=O)[nH]1 ZINC000102621458 569814654 /nfs/dbraw/zinc/81/46/54/569814654.db2.gz UBVQBISFQMMINO-UHFFFAOYSA-N 0 2 490.614 4.453 50 0 JIAALN Cc1[nH]n(-c2ccccc2)c(=O)c1C(c1c(C)[nH]n(-c2ccccc2)c1=O)c1cccc(O)c1 ZINC000138261307 569865773 /nfs/dbraw/zinc/86/57/73/569865773.db2.gz VNFVEIVQZKEPFW-UHFFFAOYSA-N 0 2 452.514 4.147 50 0 JIAALN COc1ccc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccc4ccccc4c3)cc2)c(OC)c1 ZINC000001072647 194016504 /nfs/dbraw/zinc/01/65/04/194016504.db2.gz XITAMEOWQDICAL-UHFFFAOYSA-N 0 2 498.582 4.459 50 0 JIAALN O=C1N[C@H](c2ccc(OCc3ccccc3)cc2)C(=C(O)c2cccs2)[C@@](O)(C(F)(F)F)N1 ZINC000001155209 194052504 /nfs/dbraw/zinc/05/25/04/194052504.db2.gz DAEGRKBSSXRRQD-WOIUINJBSA-N 0 2 476.476 4.431 50 0 JIAALN CCc1ccc(OCCCC(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)nc(C)n3)cc2)cc1 ZINC000001773474 194137625 /nfs/dbraw/zinc/13/76/25/194137625.db2.gz VZZHPPLNEXRFGL-UHFFFAOYSA-N 0 2 468.579 4.254 50 0 JIAALN Cc1cccc(OCCCC(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)nc(C)n3)cc2)c1 ZINC000001773807 194137630 /nfs/dbraw/zinc/13/76/30/194137630.db2.gz WSEZUZBLDPJGSB-UHFFFAOYSA-N 0 2 454.552 4.000 50 0 JIAALN CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=S)Nc4ccc(Cl)cc4)CC3)cc21 ZINC000002413403 194160985 /nfs/dbraw/zinc/16/09/85/194160985.db2.gz UNTRUIIPVRWGAB-UHFFFAOYSA-N 0 2 488.972 4.031 50 0 JIAALN C[C@@H]1CCC[C@H](C)N1C(=O)COC(=O)c1ccc(NS(=O)(=O)c2ccc(Cl)s2)cc1 ZINC000012600647 195045951 /nfs/dbraw/zinc/04/59/51/195045951.db2.gz QPOKVDZAYLNQFR-OKILXGFUSA-N 0 2 471.000 4.149 50 0 JIAALN O=C(C1CCN(c2nc3ccccc3nc2NS(=O)(=O)c2ccccc2)CC1)N1CCCCCC1 ZINC000012739823 195100787 /nfs/dbraw/zinc/10/07/87/195100787.db2.gz YMRMWDQZKGXKLZ-UHFFFAOYSA-N 0 2 493.633 4.050 50 0 JIAALN Cc1noc(C)c1C[NH+]1CCN([C@H](C(=O)[O-])c2c[nH]c3cc(OCc4ccccc4)ccc32)CC1 ZINC000020734211 195211823 /nfs/dbraw/zinc/21/18/23/195211823.db2.gz HLRPWSXKOYBZNE-SANMLTNESA-N 0 2 474.561 4.295 50 0 JIAALN CC(=O)Nc1ccc(C)cc1-c1nnc(S[C@@H](C)C(=O)Nc2cccc(C)c2C)[nH]c1=O ZINC000021882663 519713712 /nfs/dbraw/zinc/71/37/12/519713712.db2.gz HFUVHQYWGLYVSH-HNNXBMFYSA-N 0 2 451.552 4.247 50 0 JIAALN CC1CCN(S(=O)(=O)c2ccc(C(=O)Nc3nc4c(s3)Cc3ccccc3-4)cc2)CC1 ZINC000008872562 521029935 /nfs/dbraw/zinc/02/99/35/521029935.db2.gz BVFZONSEHOKMDN-UHFFFAOYSA-N 0 2 453.589 4.387 50 0 JIAALN CCOc1ccc(NC(=O)CSc2nnc(-c3cc(C)ccc3NC(=O)CC)c(=O)[nH]2)cc1 ZINC000021882741 521067232 /nfs/dbraw/zinc/06/72/32/521067232.db2.gz XYHLGNPZRLBQSM-UHFFFAOYSA-N 0 2 467.551 4.031 50 0 JIAALN CCOc1ccc(NC(=O)[C@H](CC)Sc2nnc(-c3cc(C)ccc3NC(C)=O)c(=O)[nH]2)cc1 ZINC000021882647 521108521 /nfs/dbraw/zinc/10/85/21/521108521.db2.gz DUBUTQWGYZEHTD-FQEVSTJZSA-N 0 2 481.578 4.419 50 0 JIAALN CC[C@@H](C)NC(=O)C1(c2ccc(NS(=O)(=O)c3ccc(Br)s3)cc2)CC1 ZINC000033115366 522139928 /nfs/dbraw/zinc/13/99/28/522139928.db2.gz PWRVDGOQLYBVRV-GFCCVEGCSA-N 0 2 457.415 4.258 50 0 JIAALN CC[C@@H](Sc1nnc(-c2cc(C)ccc2NC(C)=O)c(=O)[nH]1)C(=O)Nc1ccc(F)cc1 ZINC000021882654 523087185 /nfs/dbraw/zinc/08/71/85/523087185.db2.gz YVAKPWWFFHRQEE-GOSISDBHSA-N 0 2 455.515 4.160 50 0 JIAALN COc1ccc(NS(=O)(=O)c2c(C)nn(-c3ccc(-c4ccc(C)cc4)nn3)c2C)c(OC)c1 ZINC000033308094 524683492 /nfs/dbraw/zinc/68/34/92/524683492.db2.gz AMVUKVGFAYVWNN-UHFFFAOYSA-N 0 2 479.562 4.073 50 0 JIAALN COc1ccc(NS(=O)(=O)c2c(C)nn(-c3ccc(-c4ccc(C)c(C)c4)nn3)c2C)cc1OC ZINC000033308185 524684452 /nfs/dbraw/zinc/68/44/52/524684452.db2.gz UTWIPUVJGVXLEG-UHFFFAOYSA-N 0 2 493.589 4.381 50 0 JIAALN Cc1cc(NS(=O)(=O)c2ccc(NC(=O)[C@H](C)Oc3ccc(Cl)cc3Cl)cc2)no1 ZINC000002918038 525288007 /nfs/dbraw/zinc/28/80/07/525288007.db2.gz SQWYDZQWSLSIKR-LBPRGKRZSA-N 0 2 470.334 4.497 50 0 JIAALN Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NS(=O)(=O)c1c(Cl)cccc1Cl ZINC000012507865 525527609 /nfs/dbraw/zinc/52/76/09/525527609.db2.gz PCQIAYXPZOOQGL-UHFFFAOYSA-N 0 2 463.408 4.277 50 0 JIAALN Cc1c2cc(C)c(C)c(S(=O)(=O)Nc3ccc(F)c(Cl)c3)c2oc1C(=O)N1CCOCC1 ZINC000065010846 525942565 /nfs/dbraw/zinc/94/25/65/525942565.db2.gz ZDCKRIGFOQTZTQ-UHFFFAOYSA-N 0 2 480.945 4.424 50 0 JIAALN Cc1c2cc(C)c(C)c(S(=O)(=O)Nc3ccc(Cl)cc3)c2oc1C(=O)N1CCOCC1 ZINC000065010757 525942986 /nfs/dbraw/zinc/94/29/86/525942986.db2.gz ZTZKNZTVAUUDIX-UHFFFAOYSA-N 0 2 462.955 4.285 50 0 JIAALN Cc1c2cc(C)c(C)c(S(=O)(=O)Nc3cccc(C)c3C)c2oc1C(=O)N1CCOCC1 ZINC000065010775 525945160 /nfs/dbraw/zinc/94/51/60/525945160.db2.gz LOQGNGBLXUAEPP-UHFFFAOYSA-N 0 2 456.564 4.248 50 0 JIAALN O=C([O-])c1cc(NC(=O)c2ccc(Br)cc2)ccc1N1CCN(c2cccc[nH+]2)CC1 ZINC000033078620 526350573 /nfs/dbraw/zinc/35/05/73/526350573.db2.gz GNRXVMXOXQQYJR-UHFFFAOYSA-N 0 2 481.350 4.121 50 0 JIAALN CCOc1ccc(N(CC(=O)Nc2ccccc2OCC)S(=O)(=O)c2ccccc2)cc1 ZINC000000652657 553733750 /nfs/dbraw/zinc/73/37/50/553733750.db2.gz FAGJVZQLDLCXSJ-UHFFFAOYSA-N 0 2 454.548 4.318 50 0 JIAALN O=C(CCCCCn1c(=O)c2cc3c(cc2[nH]c1=S)OCO3)NCCc1ccc(Cl)cc1 ZINC000002974404 554414900 /nfs/dbraw/zinc/41/49/00/554414900.db2.gz 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0 JIAALN Cc1cc(CSc2ncccc2C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)no1 ZINC000009468047 555246610 /nfs/dbraw/zinc/24/66/10/555246610.db2.gz KEOSCAACFOLKOM-UHFFFAOYSA-N 0 2 487.588 4.180 50 0 JIAALN Cc1nn(Cc2ccccc2)c(Cl)c1C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC000009546262 555341143 /nfs/dbraw/zinc/34/11/43/555341143.db2.gz LRZLJMQXXYTXIT-UHFFFAOYSA-N 0 2 487.994 4.403 50 0 JIAALN COc1ccc(CNC(=O)Cc2ccc(NS(=O)(=O)c3ccc(Cl)cc3F)cc2)cc1OC ZINC000009715469 555447555 /nfs/dbraw/zinc/44/75/55/555447555.db2.gz MZRHPTXAQGUROJ-UHFFFAOYSA-N 0 2 492.956 4.156 50 0 JIAALN C[C@@H](NC(=O)c1ccc(NC(=O)C[C@@H]2SC(N3CCCCC3)=NC2=O)cc1)c1cccs1 ZINC000009789362 555508442 /nfs/dbraw/zinc/50/84/42/555508442.db2.gz PZRXQBHZSUUVTN-BEFAXECRSA-N 0 2 470.620 4.052 50 0 JIAALN C[C@@H](NC(=O)c1ccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)cc1)c1cccs1 ZINC000009789362 555508446 /nfs/dbraw/zinc/50/84/46/555508446.db2.gz PZRXQBHZSUUVTN-BEFAXECRSA-N 0 2 470.620 4.052 50 0 JIAALN CCN(CC)C(=O)c1ccccc1NC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1 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0 JIAALN O=C([O-])c1cc(NS(=O)(=O)c2ccc(Cl)s2)ccc1N1CC[NH+](C2CCCCC2)CC1 ZINC000063600914 569615760 /nfs/dbraw/zinc/61/57/60/569615760.db2.gz ALYCMDQJWIQCNT-UHFFFAOYSA-N 0 2 484.043 4.355 50 0 JIAALN CC(=O)Nc1c(C)cc(C)cc1-c1nnc(SCC(=O)Nc2c(C)cccc2C)[nH]c1=O ZINC000064774485 569626421 /nfs/dbraw/zinc/62/64/21/569626421.db2.gz YATGPWWVIMWFFM-UHFFFAOYSA-N 0 2 451.552 4.167 50 0 JIAALN CC(=O)Nc1c(C)cc(C)cc1-c1nnc(SCC(=O)Nc2ccc(C)c(C)c2)[nH]c1=O ZINC000064774487 569626549 /nfs/dbraw/zinc/62/65/49/569626549.db2.gz OIKGGEGOOYDRRQ-UHFFFAOYSA-N 0 2 451.552 4.167 50 0 JIAALN CC(=O)Nc1c(C)cc(C)cc1-c1nnc(S[C@@H](C)C(=O)Nc2ccccc2F)[nH]c1=O ZINC000064774510 569626551 /nfs/dbraw/zinc/62/65/51/569626551.db2.gz BASHAOYQGPWMCX-ZDUSSCGKSA-N 0 2 455.515 4.078 50 0 JIAALN CC(=O)Nc1c(C)cc(C)cc1-c1nnc(S[C@H](C)C(=O)Nc2ccccc2C)[nH]c1=O ZINC000064774526 569626591 /nfs/dbraw/zinc/62/65/91/569626591.db2.gz AMIMJVWFHHBRPE-OAHLLOKOSA-N 0 2 451.552 4.247 50 0 JIAALN CC(C)C(=O)Nc1ccccc1-c1nnc(SCC(=O)Nc2ccc(Cl)cc2)[nH]c1=O ZINC000064774559 569626684 /nfs/dbraw/zinc/62/66/84/569626684.db2.gz YCQWBSZGRDHREF-UHFFFAOYSA-N 0 2 457.943 4.223 50 0 JIAALN CCC(=O)Nc1ccccc1-c1nnc(S[C@@H](CC)C(=O)Nc2cc(F)ccc2F)[nH]c1=O ZINC000064774723 569626992 /nfs/dbraw/zinc/62/69/92/569626992.db2.gz XKPYMLCNFOLMIQ-KRWDZBQOSA-N 0 2 473.505 4.380 50 0 JIAALN CCC(=O)Nc1ccccc1-c1nnc(S[C@H](CC)C(=O)Nc2ccc(F)cc2)[nH]c1=O ZINC000064774712 569627038 /nfs/dbraw/zinc/62/70/38/569627038.db2.gz LWVFXNWJUINEGX-QGZVFWFLSA-N 0 2 455.515 4.241 50 0 JIAALN CCc1cccc(C)c1NS(=O)(=O)c1cc(-c2nnc(C(=O)N3CCCCC3)o2)cs1 ZINC000065098978 569661980 /nfs/dbraw/zinc/66/19/80/569661980.db2.gz DXOIWINLJMTDDI-UHFFFAOYSA-N 0 2 460.581 4.096 50 0 JIAALN Cc1nc(-c2csc(S(=O)(=O)Nc3cccc(F)c3)c2)sc1C(=O)N1CCCC1 ZINC000065116895 569666841 /nfs/dbraw/zinc/66/68/41/569666841.db2.gz FXKJYIRKHDCDQE-UHFFFAOYSA-N 0 2 451.570 4.356 50 0 JIAALN CC(=O)c1cccc(NS(=O)(=O)c2cc(-c3nc(C)c(C(=O)N4CCCC4)s3)cs2)c1 ZINC000065116963 569666880 /nfs/dbraw/zinc/66/68/80/569666880.db2.gz JZTLGRRKLFDADW-UHFFFAOYSA-N 0 2 475.617 4.419 50 0 JIAALN COc1ccc(Cl)cc1NS(=O)(=O)c1cc(-c2nc(C)c(C(=O)N3CCCC3)s2)n(C)c1 ZINC000065137436 569668205 /nfs/dbraw/zinc/66/82/05/569668205.db2.gz IIDRBVOALVGBSG-UHFFFAOYSA-N 0 2 495.026 4.156 50 0 JIAALN OC(c1cccs1)=C1[C@@H](c2ccccc2C(F)(F)F)NC(=S)N[C@@]1(O)C(F)(F)F ZINC000034911080 569671518 /nfs/dbraw/zinc/67/15/18/569671518.db2.gz WCOQYTGEMKOZKA-ZOWXZIJZSA-N 0 2 454.417 4.036 50 0 JIAALN CC(=O)Nc1ccc(C)cc1-c1nnc(SCC(=O)Nc2cccc(Cl)c2C)[nH]c1=O ZINC000035377866 569685375 /nfs/dbraw/zinc/68/53/75/569685375.db2.gz PZMIUBOSNAPVBH-UHFFFAOYSA-N 0 2 457.943 4.204 50 0 JIAALN CC[C@H](Sc1nnc(-c2ccccc2NC(C)=O)c(=O)[nH]1)C(=O)Nc1cc(Cl)ccc1OC ZINC000035377892 569685377 /nfs/dbraw/zinc/68/53/77/569685377.db2.gz WOLMDVDYNSRQDC-SFHVURJKSA-N 0 2 487.969 4.374 50 0 JIAALN CCC(=O)Nc1ccccc1-c1nnc(S[C@@H](CC)C(=O)Nc2cccc(C)c2)[nH]c1=O ZINC000035377948 569685617 /nfs/dbraw/zinc/68/56/17/569685617.db2.gz 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50 0 biogenic JIAALN CCCCn1c(=O)[nH]c(O)c(C2=Nc3ccccc3S[C@H](c3ccc(OC)cc3)C2)c1=O ZINC000101495286 569800372 /nfs/dbraw/zinc/80/03/72/569800372.db2.gz SHICMRWCZYLQDE-FQEVSTJZSA-N 0 2 451.548 4.409 50 0 JIAALN CCCCn1c(O)c(C2=Nc3ccccc3S[C@H](c3ccc(OC)cc3)C2)c(=O)[nH]c1=O ZINC000101495286 569800373 /nfs/dbraw/zinc/80/03/73/569800373.db2.gz SHICMRWCZYLQDE-FQEVSTJZSA-N 0 2 451.548 4.409 50 0 JIAALN CCCc1[nH]n(-c2nc3ccccc3s2)c(=O)c1[C@@H]1CC(=O)N(c2ccc(C(C)=O)cc2)C1=O ZINC000101983688 569808593 /nfs/dbraw/zinc/80/85/93/569808593.db2.gz KRFVOMIKWARZDJ-KRWDZBQOSA-N 0 2 474.542 4.390 50 0 JIAALN COCCCn1c(=O)c2ccc(C(=O)N3CCC[C@H]3c3nc4ccccc4s3)cc2[nH]c1=S ZINC000039995481 569813409 /nfs/dbraw/zinc/81/34/09/569813409.db2.gz RCWIVVBYMCJFDP-IBGZPJMESA-N 0 2 480.615 4.309 50 0 JIAALN COc1cccc(COc2ccc(-c3nnc(CCC(=O)NC4CCCCC4)c(=O)[nH]3)cc2)c1 ZINC000040426050 569828047 /nfs/dbraw/zinc/82/80/47/569828047.db2.gz TYJPJKSVPBDTFF-UHFFFAOYSA-N 0 2 462.550 4.213 50 0 JIAALN 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ZINC000003201945 194238524 /nfs/dbraw/zinc/23/85/24/194238524.db2.gz UYVLCEWZQURMDG-ZENOOKHLSA-N 0 2 452.376 4.213 50 0 JIAALN Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3SC[C@@H]3CCCO3)cc2)nc(C)n1 ZINC000009873441 195007532 /nfs/dbraw/zinc/00/75/32/195007532.db2.gz BZEUQYXFVJVLPN-IBGZPJMESA-N 0 2 498.630 4.418 50 0 JIAALN CCS(=O)(=O)Nc1ccc(S(=O)(=O)Nc2cc(C(C)(C)C)nn2-c2ccccc2)c(C)c1 ZINC000058419369 195379125 /nfs/dbraw/zinc/37/91/25/195379125.db2.gz ZRLFMUZLQVBLLE-UHFFFAOYSA-N 0 2 476.624 4.041 50 0 JIAALN CC(=O)Nc1ccc(C)cc1-c1nnc(S[C@H](C)C(=O)Nc2ccc(Cl)cc2)[nH]c1=O ZINC000021882678 519713458 /nfs/dbraw/zinc/71/34/58/519713458.db2.gz GLXZMLGCOQXNLY-GFCCVEGCSA-N 0 2 457.943 4.284 50 0 JIAALN CC(C)NC(=O)c1ccc(-c2nc3cc(NS(=O)(=O)c4ccccc4F)ccc3n2C)cc1 ZINC000033277058 519716683 /nfs/dbraw/zinc/71/66/83/519716683.db2.gz HQIOZKIILVDEPB-UHFFFAOYSA-N 0 2 466.538 4.318 50 0 JIAALN CCOc1ccc([C@@H](c2sc3nc(C)nn3c2[O-])N2CC[NH+](Cc3ccccc3)CC2)cc1OC ZINC000022627074 521231197 /nfs/dbraw/zinc/23/11/97/521231197.db2.gz CFWIHHJEPVMHDR-QHCPKHFHSA-N 0 2 493.633 4.119 50 0 JIAALN CC[C@H](Sc1nnc(-c2ccccc2NC(C)=O)c(=O)[nH]1)C(=O)Nc1cccc(Cl)c1 ZINC000035377880 522927906 /nfs/dbraw/zinc/92/79/06/522927906.db2.gz XYQGNENBJJYVIS-KRWDZBQOSA-N 0 2 457.943 4.365 50 0 JIAALN CC[C@@H](Sc1nnc(-c2cc(C)ccc2NC(C)=O)c(=O)[nH]1)C(=O)Nc1cc(OC)cc(OC)c1 ZINC000021882670 523087270 /nfs/dbraw/zinc/08/72/70/523087270.db2.gz IGGWQVALKHMJCK-HXUWFJFHSA-N 0 2 497.577 4.038 50 0 JIAALN Cc1cc(C)cc(NS(=O)(=O)c2ccc3[nH]cc(C(=O)N(C)Cc4ccccc4)c(=O)c3c2)c1 ZINC000008595175 524438493 /nfs/dbraw/zinc/43/84/93/524438493.db2.gz MAEZQKAURPONQL-UHFFFAOYSA-N 0 2 475.570 4.218 50 0 JIAALN Cc1cc(C)n(CCC(=O)Nc2ccc3nc(NS(=O)(=O)c4ccc(C)cc4)sc3c2)n1 ZINC000021883072 524517525 /nfs/dbraw/zinc/51/75/25/524517525.db2.gz PAHWBVUXOAPFQB-UHFFFAOYSA-N 0 2 469.592 4.248 50 0 JIAALN COc1ccc(OC)c(S(=O)(=O)Nc2cc3c(cc2SC2CCCCC2)n(C)c(=O)n3C)c1 ZINC000045941011 524878523 /nfs/dbraw/zinc/87/85/23/524878523.db2.gz OWEKGBYCHLZQTM-UHFFFAOYSA-N 0 2 491.635 4.120 50 0 JIAALN OC(c1cccs1)=C1[C@H](c2ccccc2C(F)(F)F)NC(=S)N[C@@]1(O)C(F)(F)F ZINC000000945423 553878919 /nfs/dbraw/zinc/87/89/19/553878919.db2.gz WCOQYTGEMKOZKA-HUBLWGQQSA-N 0 2 454.417 4.036 50 0 JIAALN CCOc1cc(C(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)on3)cc2)cc(OCC)c1OCC ZINC000000949265 553880236 /nfs/dbraw/zinc/88/02/36/553880236.db2.gz BIZCTKNLUYCTSU-UHFFFAOYSA-N 0 2 489.550 4.232 50 0 JIAALN CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)cc1 ZINC000002083167 554028807 /nfs/dbraw/zinc/02/88/07/554028807.db2.gz MLMRIVGRFBQQTI-UHFFFAOYSA-N 0 2 451.595 4.042 50 0 JIAALN CCOC(=O)c1c(C)n(C)c2ccc(OC)c(NS(=O)(=O)c3cc(Cl)ccc3OC)c21 ZINC000002217621 554098771 /nfs/dbraw/zinc/09/87/71/554098771.db2.gz RHVAYPNAIGTUPY-UHFFFAOYSA-N 0 2 466.943 4.135 50 0 JIAALN O=C(NCc1ccc(Cl)cc1)c1ccc(Cn2c(=O)c3cc4c(cc3[nH]c2=S)OCO4)cc1 ZINC000002975415 554415810 /nfs/dbraw/zinc/41/58/10/554415810.db2.gz FQQRKEFYKKYQRT-UHFFFAOYSA-N 0 2 479.945 4.419 50 0 JIAALN O=C(c1ccc(Cn2c(=O)c3cc4c(cc3[nH]c2=S)OCO4)cc1)N1CCc2ccccc2C1 ZINC000002975410 554415858 /nfs/dbraw/zinc/41/58/58/554415858.db2.gz JVAJMVSPTJDHEE-UHFFFAOYSA-N 0 2 471.538 4.035 50 0 JIAALN COc1ccc(CCNC(=O)CCCCCn2c(=O)c3sccc3[nH]c2=S)cc1OC ZINC000003059178 554425102 /nfs/dbraw/zinc/42/51/02/554425102.db2.gz MKKFSXHJYFJLNO-UHFFFAOYSA-N 0 2 461.609 4.057 50 0 JIAALN O=C(CS(=O)(=O)c1nc(-c2ccccc2)[nH]c1-c1ccc(F)cc1)Nc1ccc2c(c1)OCO2 ZINC000006150567 554512159 /nfs/dbraw/zinc/51/21/59/554512159.db2.gz URYIYAVECJAZTM-UHFFFAOYSA-N 0 2 479.489 4.024 50 0 JIAALN CCc1ccc(S(=O)(=O)Nc2ccc3c(c2)CN(S(=O)(=O)c2ccc(C)cc2)CC3)s1 ZINC000008839993 554739855 /nfs/dbraw/zinc/73/98/55/554739855.db2.gz BDFDRLYFICACEL-UHFFFAOYSA-N 0 2 476.645 4.167 50 0 JIAALN CN(C[C@@H]1COc2ccccc2O1)C(=O)c1ccc(NS(=O)(=O)c2ccc(Cl)s2)cc1 ZINC000009465382 555239634 /nfs/dbraw/zinc/23/96/34/555239634.db2.gz NDPOIZGUJFSQEM-MRXNPFEDSA-N 0 2 478.979 4.114 50 0 JIAALN O=S(=O)(Nc1cc(Cl)ccc1-n1cncn1)c1cc(Br)ccc1Br ZINC000009465638 555240389 /nfs/dbraw/zinc/24/03/89/555240389.db2.gz DMFRUFZGJWUTPH-UHFFFAOYSA-N 0 2 492.580 4.247 50 0 JIAALN FC(F)(F)c1n[nH]c(SCc2nc3ccccc3nc2CSc2n[nH]c(C(F)(F)F)n2)n1 ZINC000020032174 555607143 /nfs/dbraw/zinc/60/71/43/555607143.db2.gz XIQGXSFCCSYSCP-UHFFFAOYSA-N 0 2 492.434 4.488 50 0 JIAALN O=C(NCCCOC1CCCCC1)c1ccc2c(c1)[nH]c(=S)n(CCc1ccccc1)c2=O ZINC000010738431 555737049 /nfs/dbraw/zinc/73/70/49/555737049.db2.gz RJYWKWVYTMCJIS-UHFFFAOYSA-N 0 2 465.619 4.397 50 0 JIAALN O=S(=O)(Nc1ccc2c(c1)N(S(=O)(=O)c1ccc(F)cc1)CCC2)c1cc(F)ccc1F ZINC000012180603 555934981 /nfs/dbraw/zinc/93/49/81/555934981.db2.gz GAFOPYARTQRORK-UHFFFAOYSA-N 0 2 482.505 4.046 50 0 JIAALN CCc1ccc(S(=O)(=O)Nc2ccc3c(c2)CCCN3S(=O)(=O)c2ccc(OC)cc2)s1 ZINC000022666482 555942150 /nfs/dbraw/zinc/94/21/50/555942150.db2.gz VRGPFGXDVARYNS-UHFFFAOYSA-N 0 2 492.644 4.261 50 0 JIAALN CCc1nc2n(n1)C(=O)C([C@@H](c1ccc(F)c(F)c1)N1CCN(c3ccccc3F)CC1)S2 ZINC000022854864 555961797 /nfs/dbraw/zinc/96/17/97/555961797.db2.gz OPBOTTKVBMYUCX-HXUWFJFHSA-N 0 2 473.524 4.388 50 0 JIAALN O=C(Nc1ccccc1)C1CCN(c2nc3ccccc3nc2NS(=O)(=O)c2ccccc2)CC1 ZINC000012532592 556003279 /nfs/dbraw/zinc/00/32/79/556003279.db2.gz NCRHRCDVWAEONK-UHFFFAOYSA-N 0 2 487.585 4.286 50 0 JIAALN COc1cc([C@@H]2CC(c3c(O)n(C)c(=S)n(C)c3=O)=Nc3ccccc3S2)cc(OC)c1O ZINC000015834936 556020060 /nfs/dbraw/zinc/02/00/60/556020060.db2.gz GFERHTBGWNVVOQ-SFHVURJKSA-N 0 2 485.587 4.240 50 0 JIAALN CCN(CC)C1=NC(=O)[C@H](CC(=O)Nc2cccc(C(=O)NC34CC5CC(CC(C5)C3)C4)c2)S1 ZINC000012995103 556187443 /nfs/dbraw/zinc/18/74/43/556187443.db2.gz ZOVXNPVBZTZGEB-DHMAKMBKSA-N 0 2 482.650 4.054 50 0 JIAALN CCN(CC)C1=NC(=O)C(CC(=O)Nc2cccc(C(=O)NC34CC5CC(CC(C5)C3)C4)c2)S1 ZINC000012995103 556187446 /nfs/dbraw/zinc/18/74/46/556187446.db2.gz ZOVXNPVBZTZGEB-DHMAKMBKSA-N 0 2 482.650 4.054 50 0 JIAALN COc1c2c(cc3c1[C@H](c1c(=O)[nH]c(=S)n(-c4ccc(C(C)C)cc4)c1O)N(C)CC3)OCO2 ZINC000016972426 556192218 /nfs/dbraw/zinc/19/22/18/556192218.db2.gz HBCMIBFHTOEYPE-HXUWFJFHSA-N 0 2 481.574 4.039 50 0 biogenic JIAALN COc1ccc(C(NCCc2c[nH]c3ccccc23)=C2C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)cc1 ZINC000025182201 556203412 /nfs/dbraw/zinc/20/34/12/556203412.db2.gz NTTAKYVQBZDAOD-QPLCGJKRSA-N 0 2 494.551 4.311 50 0 JIAALN Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)CCCN3S(=O)(=O)c2ccc(F)cc2)s1 ZINC000017121695 556219491 /nfs/dbraw/zinc/21/94/91/556219491.db2.gz KCHCKCAORUEAHD-UHFFFAOYSA-N 0 2 466.581 4.138 50 0 JIAALN CCOC(=O)c1sc(NC(=O)Nc2sc(NS(=O)(=O)c3ccc(C)cc3)nc2C)nc1C ZINC000017179710 556234330 /nfs/dbraw/zinc/23/43/30/556234330.db2.gz QPUVZBYMENJCDU-UHFFFAOYSA-N 0 2 495.608 4.146 50 0 JIAALN Cc1ccc(-c2nc(C(=O)NN3C(=O)NC(c4ccccc4)(c4ccccc4)C3=O)cs2)cc1 ZINC000013114599 556319743 /nfs/dbraw/zinc/31/97/43/556319743.db2.gz BGAYWZRPINHNKU-UHFFFAOYSA-N 0 2 468.538 4.259 50 0 JIAALN Cc1cc(C)cc(NC(=O)[C@@H](OC(=O)CC2SC(N3CCCC3)=NC2=O)c2ccccc2)c1 ZINC000013134150 556361693 /nfs/dbraw/zinc/36/16/93/556361693.db2.gz CVJURHXJSPDAHM-IRLDBZIGSA-N 0 2 465.575 4.010 50 0 JIAALN Cc1cc(C)cc(NC(=O)[C@@H](OC(=O)C[C@H]2SC(N3CCCC3)=NC2=O)c2ccccc2)c1 ZINC000013134150 556361695 /nfs/dbraw/zinc/36/16/95/556361695.db2.gz CVJURHXJSPDAHM-IRLDBZIGSA-N 0 2 465.575 4.010 50 0 JIAALN O=C(C[C@@H]1SC(N2CCCC2)=NC1=O)Nc1ccc(C(=O)N2CCC[C@@H]2c2ccc(F)cc2)cc1 ZINC000032901538 556528841 /nfs/dbraw/zinc/52/88/41/556528841.db2.gz BDSWXHQDZIPOLV-YADHBBJMSA-N 0 2 494.592 4.225 50 0 JIAALN O=C(CC1SC(N2CCCC2)=NC1=O)Nc1ccc(C(=O)N2CCC[C@@H]2c2ccc(F)cc2)cc1 ZINC000032901538 556528845 /nfs/dbraw/zinc/52/88/45/556528845.db2.gz BDSWXHQDZIPOLV-YADHBBJMSA-N 0 2 494.592 4.225 50 0 JIAALN Cc1ccc(NC(=O)C[NH+]2CCN(c3ccc(NC(=O)c4ccccc4C)c(C(=O)[O-])c3)CC2)cc1 ZINC000064589593 569621052 /nfs/dbraw/zinc/62/10/52/569621052.db2.gz LZDHPVIAQAYDDM-UHFFFAOYSA-N 0 2 486.572 4.015 50 0 JIAALN CC(=O)Nc1c(C)cc(C)cc1-c1nnc(S[C@H](C)C(=O)Nc2cccc(F)c2)[nH]c1=O ZINC000064774507 569626557 /nfs/dbraw/zinc/62/65/57/569626557.db2.gz BZMBAFJPMQWRNT-CYBMUJFWSA-N 0 2 455.515 4.078 50 0 JIAALN CCc1ccc(NC(=O)CSc2nnc(-c3cc(C)cc(C)c3NC(C)=O)c(=O)[nH]2)cc1 ZINC000064774490 569626585 /nfs/dbraw/zinc/62/65/85/569626585.db2.gz YHAOZAICAOUEPG-UHFFFAOYSA-N 0 2 451.552 4.113 50 0 JIAALN CC(C)C(=O)Nc1ccccc1-c1nnc(SCC(=O)Nc2cccc(Cl)c2)[nH]c1=O ZINC000064774558 569626686 /nfs/dbraw/zinc/62/66/86/569626686.db2.gz RQFMXSLABXMBDQ-UHFFFAOYSA-N 0 2 457.943 4.223 50 0 JIAALN Cc1cccc(NC(=O)[C@@H](C)Sc2nnc(-c3ccccc3NC(=O)C(C)C)c(=O)[nH]2)c1 ZINC000064774617 569626824 /nfs/dbraw/zinc/62/68/24/569626824.db2.gz GYGSKRPGPKPNDH-OAHLLOKOSA-N 0 2 451.552 4.266 50 0 JIAALN Cc1cccc(NC(=O)[C@H](C)Sc2nnc(-c3ccccc3NC(=O)C(C)C)c(=O)[nH]2)c1 ZINC000064774618 569626854 /nfs/dbraw/zinc/62/68/54/569626854.db2.gz GYGSKRPGPKPNDH-HNNXBMFYSA-N 0 2 451.552 4.266 50 0 JIAALN CC(=O)Nc1c(C)cccc1-c1nnc(SCC(=O)Nc2c(C)cc(C)cc2C)[nH]c1=O ZINC000064774873 569627054 /nfs/dbraw/zinc/62/70/54/569627054.db2.gz JLTRIMGHJKEUAP-UHFFFAOYSA-N 0 2 451.552 4.167 50 0 JIAALN CCOc1ccccc1NS(=O)(=O)c1cc(-c2nc(C)c(C(=O)N3CCCC3)s2)n(C)c1C ZINC000065036492 569653503 /nfs/dbraw/zinc/65/35/03/569653503.db2.gz PLDPSXYNUJMWJQ-UHFFFAOYSA-N 0 2 488.635 4.201 50 0 JIAALN CCCOc1ccc(-c2nnc(CCC(=O)NCc3cccc(C(F)(F)F)c3)c(=O)[nH]2)cc1OC ZINC000034767172 569658635 /nfs/dbraw/zinc/65/86/35/569658635.db2.gz MYSCWLCKMWPBPC-UHFFFAOYSA-N 0 2 490.482 4.309 50 0 JIAALN CN1C(=O)N[C@H](c2cccc(C(F)(F)F)c2)C(=C(O)c2cccs2)[C@]1(O)C(F)(F)F ZINC000035123652 569675127 /nfs/dbraw/zinc/67/51/27/569675127.db2.gz ZIBLQZQETGNFLE-IOASZLSFSA-N 0 2 452.376 4.213 50 0 JIAALN CC[C@H](Sc1nnc(-c2ccccc2NC(C)=O)c(=O)[nH]1)C(=O)Nc1ccc(Cl)cc1 ZINC000035377890 569685341 /nfs/dbraw/zinc/68/53/41/569685341.db2.gz CAAQFARRFSPOCB-KRWDZBQOSA-N 0 2 457.943 4.365 50 0 JIAALN CCC(=O)Nc1ccc(C)cc1-c1nnc(SCC(=O)Nc2cc(C)ccc2C)[nH]c1=O ZINC000035377869 569685401 /nfs/dbraw/zinc/68/54/01/569685401.db2.gz FVLGHEFOUAXZKT-UHFFFAOYSA-N 0 2 451.552 4.249 50 0 JIAALN CC[C@@H](Sc1nnc(-c2ccccc2NC(C)=O)c(=O)[nH]1)C(=O)Nc1ccc(OC)c(Cl)c1 ZINC000035377895 569685403 /nfs/dbraw/zinc/68/54/03/569685403.db2.gz UZCZOJHQSRQXRR-GOSISDBHSA-N 0 2 487.969 4.374 50 0 JIAALN CCC(=O)Nc1ccccc1-c1nnc(S[C@H](C)C(=O)Nc2ccccc2Cl)[nH]c1=O ZINC000035377963 569685578 /nfs/dbraw/zinc/68/55/78/569685578.db2.gz HIMMXHBZMIYKHY-GFCCVEGCSA-N 0 2 457.943 4.365 50 0 JIAALN CCC(=O)Nc1ccccc1-c1nnc(SCC(=O)Nc2cccc(Cl)c2C)[nH]c1=O ZINC000035378054 569685782 /nfs/dbraw/zinc/68/57/82/569685782.db2.gz XGMGNKHDGFNVOH-UHFFFAOYSA-N 0 2 457.943 4.285 50 0 JIAALN COc1ccc(-c2coc3c(c(O)cc4c3[C@H](c3cc5c(c(OC)c3)OCO5)CC(=O)O4)c2=O)cc1 ZINC000085876660 569715869 /nfs/dbraw/zinc/71/58/69/569715869.db2.gz QCBIFBDKHRVSIZ-INIZCTEOSA-N 0 2 488.448 4.353 50 0 biogenic JIAALN COC(=O)C[C@H](c1ccc(OC)c(O)c1)c1c(O)cc(=O)c2c(O)cc(-c3ccccc3)oc1-2 ZINC000096114845 569733872 /nfs/dbraw/zinc/73/38/72/569733872.db2.gz FNSJFCRPHHXGHA-MRXNPFEDSA-N 0 2 462.454 4.280 50 0 biogenic JIAALN COC(=O)C[C@H](c1ccc(OC)c(O)c1)c1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc21 ZINC000096114845 569733873 /nfs/dbraw/zinc/73/38/73/569733873.db2.gz FNSJFCRPHHXGHA-MRXNPFEDSA-N 0 2 462.454 4.280 50 0 biogenic JIAALN Cc1cccc(CNC(Nc2ccccc2)=C2C(=O)NC(=O)N(c3cccc(Cl)c3)C2=O)c1 ZINC000101382479 569795447 /nfs/dbraw/zinc/79/54/47/569795447.db2.gz JYXZTTCCSYIMSY-DQRAZIAOSA-N 0 2 460.921 4.345 50 0 JIAALN CCCCn1c(=O)c(C2=NN(C(=O)CC)[C@@H](c3ccc(Br)cc3)C2)c(O)[nH]c1=S ZINC000101495584 569800628 /nfs/dbraw/zinc/80/06/28/569800628.db2.gz ALUQWPCYKJMEKW-OAHLLOKOSA-N 0 2 479.400 4.262 50 0 JIAALN CCCCn1c(O)c(C2=NN(C(=O)CC)[C@@H](c3ccc(Br)cc3)C2)c(=O)[nH]c1=S ZINC000101495584 569800630 /nfs/dbraw/zinc/80/06/30/569800630.db2.gz ALUQWPCYKJMEKW-OAHLLOKOSA-N 0 2 479.400 4.262 50 0 JIAALN COc1ccc(NC(=O)CS(=O)(=O)c2nc(-c3cccc(C)c3)[nH]c2-c2ccccc2)cc1 ZINC000049421479 569847383 /nfs/dbraw/zinc/84/73/83/569847383.db2.gz BREJLDRPRYUDKZ-UHFFFAOYSA-N 0 2 461.543 4.473 50 0 JIAALN CN(c1ncc(C(F)(F)F)cc1Cl)N1C(=O)[C@@H]2ON=C(c3c(Cl)cccc3Cl)[C@H]2C1=O ZINC000252427651 570080265 /nfs/dbraw/zinc/08/02/65/570080265.db2.gz AYOHHULIYDNMGQ-TZMCWYRMSA-N 0 2 493.656 4.200 50 0 JIAALN CN(c1ncc(C(F)(F)F)cc1Cl)N1C(=O)C2C(c3c(Cl)cccc3Cl)=NO[C@H]2C1=O ZINC000252427651 570080267 /nfs/dbraw/zinc/08/02/67/570080267.db2.gz AYOHHULIYDNMGQ-TZMCWYRMSA-N 0 2 493.656 4.200 50 0 JIAALN Cc1cc2oc(C(=O)Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)cc(=O)c2cc1Cl ZINC000002331829 194159916 /nfs/dbraw/zinc/15/99/16/194159916.db2.gz WPEMTRPPZFOWFY-UHFFFAOYSA-N 0 2 475.935 4.264 50 0 JIAALN Cc1cc(NS(=O)(=O)c2ccc(NC(=O)CCC(=O)c3ccc(Cl)s3)cc2)nc(C)n1 ZINC000003353823 194297202 /nfs/dbraw/zinc/29/72/02/194297202.db2.gz QZIRZKALNSFWFD-UHFFFAOYSA-N 0 2 478.983 4.211 50 0 JIAALN CC(C)(C)OC(=O)N1CCC[C@@H]1COC(=O)c1cccc(NS(=O)(=O)c2cccs2)c1 ZINC000058217986 195374085 /nfs/dbraw/zinc/37/40/85/195374085.db2.gz AMHMYIJGKJVCEJ-QGZVFWFLSA-N 0 2 466.581 4.105 50 0 JIAALN CCC(=O)Nc1ccc(C)cc1-c1nnc(SCC(=O)Nc2ccccc2CC)[nH]c1=O ZINC000021882755 521202696 /nfs/dbraw/zinc/20/26/96/521202696.db2.gz UYPUCYGZUCJKPS-UHFFFAOYSA-N 0 2 451.552 4.194 50 0 JIAALN CCOC(=O)c1cccc(NS(=O)(=O)c2ccc(/C=C/c3onc(C)c3NC(C)=O)s2)c1 ZINC000033306395 521546451 /nfs/dbraw/zinc/54/64/51/521546451.db2.gz BJOWEAOVEBHDCV-CSKARUKUSA-N 0 2 475.548 4.151 50 0 JIAALN CCOc1ccccc1NS(=O)(=O)c1cc(-c2cnn3c2nc(C)cc3C)ccc1OC ZINC000033298109 521553867 /nfs/dbraw/zinc/55/38/67/521553867.db2.gz WZYDEEXACVUVSM-UHFFFAOYSA-N 0 2 452.536 4.221 50 0 JIAALN CCOC(=O)c1scc(-c2ccc(C)cc2)c1S(=O)(=O)Nc1ccc2c(c1)OCCO2 ZINC000012414882 521620323 /nfs/dbraw/zinc/62/03/23/521620323.db2.gz LVTLDJVGMCYLIB-UHFFFAOYSA-N 0 2 459.545 4.472 50 0 JIAALN CCS(=O)(=O)c1ncc(Cl)c(C(=O)Nc2c3ccccc3oc2C(=O)Nc2ccc(C)cc2)n1 ZINC000016751736 521694481 /nfs/dbraw/zinc/69/44/81/521694481.db2.gz SFADQEHHRSPBNC-UHFFFAOYSA-N 0 2 498.948 4.483 50 0 JIAALN CC[C@@H](Sc1nnc(-c2cc(C)ccc2NC(C)=O)c(=O)[nH]1)C(=O)Nc1cccc(OC)c1 ZINC000021882648 523087345 /nfs/dbraw/zinc/08/73/45/523087345.db2.gz XAZNWHUOMJIQIM-LJQANCHMSA-N 0 2 467.551 4.029 50 0 JIAALN Cc1ccc(NC(=O)C[NH+]2CCN(c3ccc(NC(=O)c4ccccc4C)cc3C(=O)[O-])CC2)cc1 ZINC000033078700 525053209 /nfs/dbraw/zinc/05/32/09/525053209.db2.gz FCPPHDCNNRRFRQ-UHFFFAOYSA-N 0 2 486.572 4.015 50 0 JIAALN C[C@@H](OC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1)C(=O)N[C@@H]1CCCc2ccccc21 ZINC000004529207 525894052 /nfs/dbraw/zinc/89/40/52/525894052.db2.gz XGPMUSXENIJCHG-IIBYNOLFSA-N 0 2 484.599 4.288 50 0 JIAALN O=S(=O)(Nc1cccc(Cl)c1)c1ccc(O)c(NS(=O)(=O)c2ccccc2Cl)c1 ZINC000016046230 527253585 /nfs/dbraw/zinc/25/35/85/527253585.db2.gz VOQXJASQUFSAPU-UHFFFAOYSA-N 0 2 473.359 4.301 50 0 JIAALN Cc1cc(NS(=O)(=O)c2ccc(NC(=O)COc3cc(Cl)ccc3Cl)cc2)nc(C)n1 ZINC000000943971 553878069 /nfs/dbraw/zinc/87/80/69/553878069.db2.gz MDHUWOITOPPHPD-UHFFFAOYSA-N 0 2 481.361 4.219 50 0 JIAALN COc1ccc(OC)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(C)cc2)c1 ZINC000002273235 554127859 /nfs/dbraw/zinc/12/78/59/554127859.db2.gz AVBKJIKARKEJJY-UHFFFAOYSA-N 0 2 450.520 4.500 50 0 JIAALN O=C(NC[C@@H]1COc2ccccc2O1)c1ccc(NS(=O)(=O)c2cc(Cl)sc2Cl)cc1 ZINC000002646407 554263951 /nfs/dbraw/zinc/26/39/51/554263951.db2.gz MLFLCJLYTSVHMQ-CQSZACIVSA-N 0 2 499.397 4.426 50 0 JIAALN O=C(Nc1cccc(C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)c1)c1ccccc1 ZINC000002734463 554318405 /nfs/dbraw/zinc/31/84/05/554318405.db2.gz RBAJCYBHOLNYHU-UHFFFAOYSA-N 0 2 478.555 4.449 50 0 JIAALN Fc1cccc(Cl)c1Cn1ccc(Nc2nnc(Cn3nnc(-c4ccccc4)n3)s2)n1 ZINC000002809598 554359566 /nfs/dbraw/zinc/35/95/66/554359566.db2.gz VFSHLIRVWSTLJF-UHFFFAOYSA-N 0 2 467.921 4.021 50 0 JIAALN COc1ccc(Cn2c(=O)c3ccc(C(=O)Nc4cc(OC)ccc4OC)cc3[nH]c2=S)cc1 ZINC000003632301 554469063 /nfs/dbraw/zinc/46/90/63/554469063.db2.gz YSERFOMWLQKSHN-UHFFFAOYSA-N 0 2 477.542 4.012 50 0 JIAALN COc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2cc(C)ccc2OC)cc1 ZINC000008870999 554765886 /nfs/dbraw/zinc/76/58/86/554765886.db2.gz PISILUOPZSQYPB-UHFFFAOYSA-N 0 2 450.520 4.500 50 0 JIAALN O=S(=O)(Nc1cccc(S(=O)(=O)Nc2ccc(Br)cc2)c1)c1cccs1 ZINC000009493898 555277058 /nfs/dbraw/zinc/27/70/58/555277058.db2.gz BXKSPJYIEWGXSD-UHFFFAOYSA-N 0 2 473.395 4.112 50 0 JIAALN C[C@@H](OC(=O)c1ccc(NS(=O)(=O)c2ccc(Cl)s2)cc1)C(=O)N1CCC(C)CC1 ZINC000009715446 555447599 /nfs/dbraw/zinc/44/75/99/555447599.db2.gz QDGUSBMINAECRV-CQSZACIVSA-N 0 2 471.000 4.006 50 0 JIAALN COc1ccc2nc(NS(=O)(=O)c3ccc(C)cc3)c(Nc3ccc4c(c3)OCO4)nc2c1 ZINC000009858108 555559750 /nfs/dbraw/zinc/55/97/50/555559750.db2.gz LGLONHRIUIZVIO-UHFFFAOYSA-N 0 2 464.503 4.220 50 0 JIAALN COc1ccc(S(=O)(=O)Nc2nc3ccc(C(=O)Nc4cc(C)ccc4O)cc3s2)cc1 ZINC000013721685 555597176 /nfs/dbraw/zinc/59/71/76/555597176.db2.gz ULFFBEBLAOVJTF-UHFFFAOYSA-N 0 2 469.544 4.372 50 0 JIAALN O=C(C[C@H]1SC(N2CCCCC2)=NC1=O)Nc1cccc(C(=O)NCCCCc2ccccc2)c1 ZINC000010216864 555649541 /nfs/dbraw/zinc/64/95/41/555649541.db2.gz GDNDFOOAPVDJMZ-HSZRJFAPSA-N 0 2 492.645 4.252 50 0 JIAALN O=C(CC1SC(N2CCCCC2)=NC1=O)Nc1cccc(C(=O)NCCCCc2ccccc2)c1 ZINC000010216864 555649542 /nfs/dbraw/zinc/64/95/42/555649542.db2.gz GDNDFOOAPVDJMZ-HSZRJFAPSA-N 0 2 492.645 4.252 50 0 JIAALN Cc1ccc(S(=O)(=O)c2nc(-c3ccccc3)[nH]c2SCC(=O)Nc2nccs2)cc1 ZINC000011695906 555803081 /nfs/dbraw/zinc/80/30/81/555803081.db2.gz YOIGYBPCEDMVON-UHFFFAOYSA-N 0 2 470.601 4.405 50 0 JIAALN Cc1ccc(S(=O)(=O)c2[nH]c(-c3ccccc3)nc2SCC(=O)Nc2nccs2)cc1 ZINC000011695906 555803082 /nfs/dbraw/zinc/80/30/82/555803082.db2.gz YOIGYBPCEDMVON-UHFFFAOYSA-N 0 2 470.601 4.405 50 0 JIAALN COc1cc(CCNC(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)ccc1OC(F)F ZINC000015135412 555879722 /nfs/dbraw/zinc/87/97/22/555879722.db2.gz DIRTXSLBYSISSI-UHFFFAOYSA-N 0 2 482.530 4.131 50 0 JIAALN Cc1nc(N2N=C(C)C(Cc3ccccc3)C2=O)sc1C(=O)N1CCN(c2ccc(F)cc2)CC1 ZINC000015671493 555928650 /nfs/dbraw/zinc/92/86/50/555928650.db2.gz NUESPHGXPYUJRV-UHFFFAOYSA-N 0 2 491.592 4.344 50 0 JIAALN Cc1nc(-n2[nH]c(C)c(Cc3ccccc3)c2=O)sc1C(=O)N1CCN(c2ccc(F)cc2)CC1 ZINC000015671493 555928654 /nfs/dbraw/zinc/92/86/54/555928654.db2.gz NUESPHGXPYUJRV-UHFFFAOYSA-N 0 2 491.592 4.344 50 0 JIAALN CCOc1cc2c(cc1CNC(=O)c1ccc(NS(=O)(=O)c3cccs3)cc1)O[C@@H](C)C2 ZINC000024317263 556129287 /nfs/dbraw/zinc/12/92/87/556129287.db2.gz UVYGCPTXXPVWCF-HNNXBMFYSA-N 0 2 472.588 4.201 50 0 JIAALN O=C(c1ccccc1)N1CCN(Cc2nc(=O)c3sc(-c4ccc(Cl)cc4)cc3[nH]2)CC1 ZINC000024864175 556161486 /nfs/dbraw/zinc/16/14/86/556161486.db2.gz QZOVJBYTWMOZEJ-UHFFFAOYSA-N 0 2 464.978 4.263 50 0 JIAALN COC(=O)c1ccc2c(c1)[nH]c(=S)n(Cc1ccc(C(=O)NCCCc3ccccc3)cc1)c2=O ZINC000016840287 556163368 /nfs/dbraw/zinc/16/33/68/556163368.db2.gz SGLLAQKZFNDMQD-UHFFFAOYSA-N 0 2 487.581 4.257 50 0 JIAALN COc1ccc(Cl)cc1S(=O)(=O)Nc1cc2c(cc1Sc1ccccc1)n(C)c(=O)n2C ZINC000028049152 556313896 /nfs/dbraw/zinc/31/38/96/556313896.db2.gz HACQVXJQDOMHSO-UHFFFAOYSA-N 0 2 490.006 4.491 50 0 JIAALN O=C(COC(=O)c1ccccc1NS(=O)(=O)c1cccs1)NCC12CC3CC(CC(C3)C1)C2 ZINC000008686609 562952909 /nfs/dbraw/zinc/95/29/09/562952909.db2.gz AMDPEJNKNYHMLY-UHFFFAOYSA-N 0 2 488.631 4.038 50 0 aggregator JIAALN Cc1cc(NS(=O)(=O)c2ccc(NC(=O)CCc3nc4ccccc4s3)cc2)nc(C)n1 ZINC000032975538 569606101 /nfs/dbraw/zinc/60/61/01/569606101.db2.gz VIKPYPCVOMXIII-UHFFFAOYSA-N 0 2 467.576 4.075 50 0 JIAALN Cc1cccn2c(=O)cc(CSc3ccccc3NS(=O)(=O)c3cc(F)ccc3F)nc12 ZINC000033026279 569621123 /nfs/dbraw/zinc/62/11/23/569621123.db2.gz RALBVJWTEOISGB-UHFFFAOYSA-N 0 2 473.526 4.374 50 0 JIAALN CCc1cccc(NC(=O)CSc2nnc(-c3cc(C)cc(C)c3NC(C)=O)c(=O)[nH]2)c1 ZINC000064774489 569626519 /nfs/dbraw/zinc/62/65/19/569626519.db2.gz BPDAEXZMXRLIAM-UHFFFAOYSA-N 0 2 451.552 4.113 50 0 JIAALN CC(=O)Nc1c(C)cc(C)cc1-c1nnc(SCC(=O)Nc2c(C)cc(C)cc2C)[nH]c1=O ZINC000064774491 569626545 /nfs/dbraw/zinc/62/65/45/569626545.db2.gz OFORVHMTJTWREF-UHFFFAOYSA-N 0 2 465.579 4.476 50 0 JIAALN CC(C)C(=O)Nc1ccccc1-c1nnc(S[C@H](C)C(=O)Nc2c(F)cccc2F)[nH]c1=O ZINC000064774594 569626716 /nfs/dbraw/zinc/62/67/16/569626716.db2.gz MVGBQZLHDBWBLZ-GFCCVEGCSA-N 0 2 473.505 4.236 50 0 JIAALN CC(C)C(=O)Nc1ccccc1-c1nnc(S[C@@H](C)C(=O)Nc2ccc(F)cc2F)[nH]c1=O ZINC000064774595 569626750 /nfs/dbraw/zinc/62/67/50/569626750.db2.gz BCOBOYOMTPIBJX-LBPRGKRZSA-N 0 2 473.505 4.236 50 0 JIAALN CC(C)C(=O)Nc1ccccc1-c1nnc(S[C@H](C)C(=O)Nc2cc(F)ccc2F)[nH]c1=O ZINC000064774638 569626880 /nfs/dbraw/zinc/62/68/80/569626880.db2.gz YUNJDOHHDLBYLI-GFCCVEGCSA-N 0 2 473.505 4.236 50 0 JIAALN CC(=O)Nc1ccc(C)cc1-c1nnc(SCC(=O)Nc2ccc(C(C)C)cc2)[nH]c1=O ZINC000064774915 569627163 /nfs/dbraw/zinc/62/71/63/569627163.db2.gz JKFQXDMKPCZJLP-UHFFFAOYSA-N 0 2 451.552 4.365 50 0 JIAALN COCCCNC(=O)c1ccc(Oc2ccc(NS(=O)(=O)c3ccc(Cl)s3)cc2)nc1 ZINC000065063477 569656660 /nfs/dbraw/zinc/65/66/60/569656660.db2.gz CVODBSHVUSMTLP-UHFFFAOYSA-N 0 2 481.983 4.156 50 0 JIAALN COc1cc(-c2nnc(CCC(=O)NCCCc3ccccc3)c(=O)[nH]2)ccc1OCC1CCC1 ZINC000034767394 569658728 /nfs/dbraw/zinc/65/87/28/569658728.db2.gz FLKUFHKDMZJEFZ-UHFFFAOYSA-N 0 2 476.577 4.113 50 0 JIAALN O=C(CCc1nnc(-c2ccc(F)c(Cl)c2)[nH]c1=O)N1CCC(Cc2ccccc2)CC1 ZINC000034768612 569658855 /nfs/dbraw/zinc/65/88/55/569658855.db2.gz WWQUPKDFHPYYSS-UHFFFAOYSA-N 0 2 454.933 4.451 50 0 JIAALN CCc1noc(NC(C)=O)c1-c1ccc(OC)c(S(=O)(=O)Nc2cc(Cl)ccc2OC)c1 ZINC000065116208 569666304 /nfs/dbraw/zinc/66/63/04/569666304.db2.gz IAQMLZBDZKYTCN-UHFFFAOYSA-N 0 2 479.942 4.334 50 0 JIAALN CCC(=O)Nc1ccccc1-c1nnc(S[C@H](CC)C(=O)Nc2ccc(OC)c(OC)c2)[nH]c1=O ZINC000035377994 569685583 /nfs/dbraw/zinc/68/55/83/569685583.db2.gz SAYOPNIMLQQNBF-LJQANCHMSA-N 0 2 497.577 4.119 50 0 JIAALN CCC(=O)Nc1ccccc1-c1nnc(S[C@H](CC)C(=O)Nc2cccc(C)c2)[nH]c1=O ZINC000035377949 569685661 /nfs/dbraw/zinc/68/56/61/569685661.db2.gz HMLMGLZRMYGHKV-GOSISDBHSA-N 0 2 451.552 4.411 50 0 JIAALN COc1cc(OC)c(NS(=O)(=O)c2cc(-c3noc(C4CC4)n3)sc2C)cc1Cl ZINC000035539379 569702253 /nfs/dbraw/zinc/70/22/53/569702253.db2.gz INYLINYXQIZALR-UHFFFAOYSA-N 0 2 455.945 4.455 50 0 JIAALN COC(=O)C[C@H](c1cc2ccccc2n(C)c1=O)c1c(O)ccc2c(=O)c(-c3ccc(O)cc3)coc21 ZINC000096115931 569734846 /nfs/dbraw/zinc/73/48/46/569734846.db2.gz SJFVAXFKSMYKKK-HXUWFJFHSA-N 0 2 497.503 4.418 50 0 biogenic JIAALN CC(C)C[C@H](CC(=O)N1CCOCC1)c1c(O)cc(=O)c2c(O)cc(-c3ccccc3)oc1-2 ZINC000096221629 569738953 /nfs/dbraw/zinc/73/89/53/569738953.db2.gz AEAYXNBJHMUIGC-GOSISDBHSA-N 0 2 451.519 4.250 50 0 biogenic JIAALN CC(C)C[C@H](CC(=O)N1CCOCC1)c1c(=O)cc(O)c2c(O)cc(-c3ccccc3)oc1-2 ZINC000096221629 569738954 /nfs/dbraw/zinc/73/89/54/569738954.db2.gz AEAYXNBJHMUIGC-GOSISDBHSA-N 0 2 451.519 4.250 50 0 biogenic JIAALN CS(=O)(=O)Nc1nc2n(n1)[C@@H](c1ccccc1Cl)CC(c1ccc(Br)cc1)=N2 ZINC000101070046 569781284 /nfs/dbraw/zinc/78/12/84/569781284.db2.gz IDNZICIAXXLKPS-MRXNPFEDSA-N 0 2 480.775 4.122 50 0 JIAALN Cc1cnc2c(cccc2S(=O)(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)c1 ZINC000040039777 569814593 /nfs/dbraw/zinc/81/45/93/569814593.db2.gz XTZUINXUXFUDAM-UHFFFAOYSA-N 0 2 451.470 4.199 50 0 JIAALN