smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1cc(NS(=O)(=O)c2ccc(Cl)cc2)c(OC)cc1NC(=O)C1CCCCC1 ZINC000001324372 194085466 /nfs/dbraw/zinc/08/54/66/194085466.db2.gz CGEAGLNCIPEYDD-UHFFFAOYSA-N 0 1 452.960 4.677 40 0 JJABMN CC[C@@H](c1nnnn1C1CCCC1)N(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C1CCCCC1 ZINC000001325216 194086535 /nfs/dbraw/zinc/08/65/35/194086535.db2.gz AFNJBWLEGFVYDE-QHCPKHFHSA-N 0 1 492.624 4.687 40 0 JJABMN CC[C@H](c1nnnn1C(C)(C)CC)N(Cc1cc2cc(OC)c(OC)cc2[nH]c1=O)C1CCCCC1 ZINC000001374921 194109544 /nfs/dbraw/zinc/10/95/44/194109544.db2.gz OSXQDDGUIMNJGH-JOCHJYFZSA-N 0 1 496.656 4.963 40 0 JJABMN COC(=O)c1cc(NC(=O)c2cc(SC(F)(F)F)c3ccccc3c2O)cc(C(=O)OC)c1 ZINC000016194030 521889012 /nfs/dbraw/zinc/88/90/12/521889012.db2.gz YOLBTHPHZDMRMI-UHFFFAOYSA-N 0 1 479.432 4.983 40 0 JJABMN CC[C@@H](Oc1ccc(C)c(C)c1)C(=O)Nc1ccc(S(=O)(=O)Nc2cc(OC)ccc2OC)cc1 ZINC000044847305 523039357 /nfs/dbraw/zinc/03/93/57/523039357.db2.gz XWBAPDVUHLOIMF-XMMPIXPASA-N 0 1 498.601 4.918 40 0 JJABMN CC[C@@H]1CCCC[N@@H+]1CCCNC(=O)c1ccc([N-]S(=O)(=O)c2ccccc2)cc1Cl ZINC000020459860 523169864 /nfs/dbraw/zinc/16/98/64/523169864.db2.gz JGLMEACTENYSAP-LJQANCHMSA-N 0 1 464.031 4.525 40 0 JJABMN CC[C@@H]1CCCC[N@H+]1CCCNC(=O)c1ccc([N-]S(=O)(=O)c2ccccc2)cc1Cl ZINC000020459860 523169876 /nfs/dbraw/zinc/16/98/76/523169876.db2.gz JGLMEACTENYSAP-LJQANCHMSA-N 0 1 464.031 4.525 40 0 JJABMN COc1ccc(CN(C)C(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccccc3C)c2)cc1OC ZINC000022527389 524000013 /nfs/dbraw/zinc/00/00/13/524000013.db2.gz KMVMCOQNGKXRJD-UHFFFAOYSA-N 0 1 488.993 4.739 40 0 JJABMN COc1ccccc1CN(C)C(=O)c1ccc(Cl)c(S(=O)(=O)Nc2cccc(C)c2)c1 ZINC000044900947 524434775 /nfs/dbraw/zinc/43/47/75/524434775.db2.gz ZIPNEBSJUPDXEO-UHFFFAOYSA-N 0 1 458.967 4.730 40 0 JJABMN Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)CCc3ccc(C(C)(C)C)cc3)cc2)n1 ZINC000020491953 524592670 /nfs/dbraw/zinc/59/26/70/524592670.db2.gz QSNSSBXGEHKMTD-UHFFFAOYSA-N 0 1 466.607 4.763 40 0 JJABMN Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)NCc3ccc(C[NH+]4CCCC4)cc3)ccc2C)cc1C ZINC000044871728 525296811 /nfs/dbraw/zinc/29/68/11/525296811.db2.gz WEBYNPHJVNYJMS-UHFFFAOYSA-N 0 1 491.657 4.938 40 0 JJABMN O=C(COc1ccccc1)NC(=S)Nc1ccc2oc(-c3ccc(O)c(Br)c3)nc2c1 ZINC000022818584 526984503 /nfs/dbraw/zinc/98/45/03/526984503.db2.gz QDARBRBEBPLGMU-UHFFFAOYSA-N 0 1 498.358 4.855 40 0 JJABMN O=C(Nc1ccc(S(=O)(=O)[N-]c2ccccn2)cc1)c1ccc(C[N@H+]2CCc3ccccc3C2)cc1 ZINC000020491209 527255262 /nfs/dbraw/zinc/25/52/62/527255262.db2.gz AQBGNJQZWDJXDS-UHFFFAOYSA-N 0 1 498.608 4.693 40 0 JJABMN CCOC(=O)c1cnc2ccc(F)cc2c1Nc1ccc(S(=O)(=O)Nc2nc(C)cc(C)n2)cc1 ZINC000000956552 553884277 /nfs/dbraw/zinc/88/42/77/553884277.db2.gz OCXRHBGYQRQFFX-UHFFFAOYSA-N 0 1 495.536 4.502 40 0 JJABMN CCOc1cc(/C=C2/NC(=O)NC2=O)cc(Br)c1OCc1ccc2ccccc2c1 ZINC000001093480 553906245 /nfs/dbraw/zinc/90/62/45/553906245.db2.gz GPLULCXHPUFIEB-YBFXNURJSA-N 0 1 467.319 4.760 40 0 JJABMN O=C1OC(c2cccc(Cl)c2)=N/C1=C\c1cc(Br)cc(Br)c1O ZINC000005328220 554488200 /nfs/dbraw/zinc/48/82/00/554488200.db2.gz KHXKHAJFNOPZTP-MLPAPPSSSA-N 0 1 457.505 4.915 40 0 JJABMN COc1ccc([C@H]2c3c(O)n(-c4ccc(Cl)cc4)c(O)c3ON2c2ccccc2C)c(OC)c1 ZINC000008741747 554644433 /nfs/dbraw/zinc/64/44/33/554644433.db2.gz OUCXTBPREUSLHD-TZRRMPRUSA-N 0 1 478.932 4.717 40 0 JJABMN COC(=O)c1ccccc1NS(=O)(=O)c1ccc(NC(=O)c2ccc(Cl)cc2Cl)c(F)c1 ZINC000008810566 554690976 /nfs/dbraw/zinc/69/09/76/554690976.db2.gz OXDKPMBAQFZWLU-UHFFFAOYSA-N 0 1 497.331 4.972 40 0 JJABMN COc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3F)c(F)c2)c(OC)cc1Cl ZINC000008810765 554691573 /nfs/dbraw/zinc/69/15/73/554691573.db2.gz LHFMLKQJKVHKSS-UHFFFAOYSA-N 0 1 482.892 4.689 40 0 JJABMN CCN1c2ccc(S(=O)(=O)Nc3cc4sc(=O)oc4c4ccccc34)c3cccc(c23)C1=O ZINC000008835907 554735439 /nfs/dbraw/zinc/73/54/39/554735439.db2.gz UGIMTCQCSSJIHZ-UHFFFAOYSA-N 0 1 476.535 4.942 40 0 JJABMN Cc1ccc2cc(CN([C@H](c3nnnn3C[C@@H]3CCCO3)C(C)C)C3CCCCC3)c(=O)[nH]c2c1 ZINC000013498539 555421545 /nfs/dbraw/zinc/42/15/45/555421545.db2.gz SSLYUKPIBCOVNP-ZCYQVOJMSA-N 0 1 478.641 4.534 40 0 JJABMN CCC[C@H](c1nnnn1C1CCCC1)N(Cc1cc2ccc(OC)cc2[nH]c1=O)C1CCCC1 ZINC000013499369 555430840 /nfs/dbraw/zinc/43/08/40/555430840.db2.gz FVAUECURARIGRD-XMMPIXPASA-N 0 1 464.614 4.924 40 0 JJABMN CCC[C@@H](c1nnnn1C1CCCC1)N(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C1CCCC1 ZINC000013499398 555431244 /nfs/dbraw/zinc/43/12/44/555431244.db2.gz OHQUNEHJEUKEDR-QHCPKHFHSA-N 0 1 492.624 4.687 40 0 JJABMN CCC[C@H](c1nnnn1C[C@@H]1CCCO1)N(Cc1cc2cc(C)cc(C)c2[nH]c1=O)C1CCCCC1 ZINC000013500085 555436310 /nfs/dbraw/zinc/43/63/10/555436310.db2.gz LVAFIIPZXZDWJY-LOSJGSFVSA-N 0 1 492.668 4.987 40 0 JJABMN CCC[C@@H](c1nnnn1Cc1ccco1)N(Cc1cc2cc(C)ccc2[nH]c1=O)C1CCCC1 ZINC000013500146 555436952 /nfs/dbraw/zinc/43/69/52/555436952.db2.gz CQPDUNGQPGAQQW-DEOSSOPVSA-N 0 1 460.582 4.750 40 0 JJABMN CCOc1ccc2[nH]c(=O)c(CN([C@@H](c3nnnn3C(C)(C)C)C(C)C)C3CCCC3)cc2c1 ZINC000013500282 555438622 /nfs/dbraw/zinc/43/86/22/555438622.db2.gz TXPOSNDPQDAETP-HSZRJFAPSA-N 0 1 466.630 4.810 40 0 JJABMN CC(C)[C@@H](c1nnnn1C1CCCCC1)N(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C1CCCC1 ZINC000013500687 555442989 /nfs/dbraw/zinc/44/29/89/555442989.db2.gz FAANZFNZHNECPM-VWLOTQADSA-N 0 1 492.624 4.890 40 0 JJABMN CCc1c(C)nc2cc(-c3ccc(OC)c(OC)c3)nn2c1N1CCN(Cc2ccccc2)CC1 ZINC000013562671 555497319 /nfs/dbraw/zinc/49/73/19/555497319.db2.gz WXDGPZIEOZGVPM-UHFFFAOYSA-N 0 1 471.605 4.607 40 0 JJABMN CCOc1ccc(CNC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccc(C)cc3)c2)cc1 ZINC000013631987 555541871 /nfs/dbraw/zinc/54/18/71/555541871.db2.gz VAPUOKLGQVPXIK-UHFFFAOYSA-N 0 1 458.967 4.778 40 0 JJABMN O=C(CSc1nc(-c2ccc(Br)cc2)n[nH]1)Nc1ccccc1C(F)(F)F ZINC000019927835 555542954 /nfs/dbraw/zinc/54/29/54/555542954.db2.gz WVEMKFBPNGFZGI-UHFFFAOYSA-N 0 1 457.275 4.984 40 0 JJABMN CCOC(=O)c1c2c(sc1NC(=O)CSc1nc(-c3ccccc3Cl)n[nH]1)CCCC2 ZINC000019928162 555543330 /nfs/dbraw/zinc/54/33/30/555543330.db2.gz KCYUCPKADXIOOT-UHFFFAOYSA-N 0 1 477.011 4.973 40 0 JJABMN COc1cccc([C@H]2c3c(O)n(-c4cccc(Cl)c4C)c(O)c3ON2c2ccccc2)c1OC ZINC000013750235 555608870 /nfs/dbraw/zinc/60/88/70/555608870.db2.gz FQBIEQVUWIYORW-GPXNEJASSA-N 0 1 478.932 4.717 40 0 JJABMN CCc1ccc(N2C(=O)/C(=C/c3ccc(OCc4cccc(C)c4)c(OC)c3)C(=O)NC2=S)cc1 ZINC000010130584 555634924 /nfs/dbraw/zinc/63/49/24/555634924.db2.gz YVSBFABBMROZTI-HZHRSRAPSA-N 0 1 486.593 4.976 40 0 JJABMN CCOc1ccc(NC(=[NH2+])Nc2nc(CSc3nc4ccccc4s3)cc(=O)[n-]2)cc1 ZINC000010156523 555637883 /nfs/dbraw/zinc/63/78/83/555637883.db2.gz LBXPCZYCVIDIDI-UHFFFAOYSA-N 0 1 452.565 4.529 40 0 JJABMN Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)/C=C/c3ccc(Cl)cc3Cl)cc2)n1 ZINC000013892166 555640860 /nfs/dbraw/zinc/64/08/60/555640860.db2.gz UWQPMYTWSGTTDL-ONNFQVAWSA-N 0 1 477.373 4.853 40 0 JJABMN CC[C@H](Oc1ccc2ccccc2c1)C(=O)Nc1ccc(S(=O)(=O)Nc2cccnc2)cc1 ZINC000020110916 555647227 /nfs/dbraw/zinc/64/72/27/555647227.db2.gz KNTIAYVOHUVNDB-DEOSSOPVSA-N 0 1 461.543 4.832 40 0 JJABMN CCOC(=O)c1cccc(NC(=O)CSc2nc(-c3ccc(Cl)cc3Cl)n[nH]2)c1 ZINC000020195570 555695358 /nfs/dbraw/zinc/69/53/58/555695358.db2.gz IQGXRAYJXOKVGT-UHFFFAOYSA-N 0 1 451.335 4.686 40 0 JJABMN COc1ccc(CNC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3cc(C)ccc3C)c2)cc1 ZINC000014153733 555709921 /nfs/dbraw/zinc/70/99/21/555709921.db2.gz ODYCRUQEJVIMEH-UHFFFAOYSA-N 0 1 458.967 4.696 40 0 JJABMN COc1ccccc1CNC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2cc(C)cc(C)c2)c1 ZINC000014153696 555710037 /nfs/dbraw/zinc/71/00/37/555710037.db2.gz ARBFAOPCMIUBRE-UHFFFAOYSA-N 0 1 458.967 4.696 40 0 JJABMN COc1ccccc1CNC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2cc(C)ccc2C)c1 ZINC000014154771 555712289 /nfs/dbraw/zinc/71/22/89/555712289.db2.gz CYILZUUFZAMCFP-UHFFFAOYSA-N 0 1 458.967 4.696 40 0 JJABMN Cc1cc(C)cc(NS(=O)(=O)c2cc(C(=O)N3CCN(c4ccccc4)CC3)ccc2Cl)c1 ZINC000014154804 555712506 /nfs/dbraw/zinc/71/25/06/555712506.db2.gz DNTRAUYDCLQMNR-UHFFFAOYSA-N 0 1 484.021 4.720 40 0 JJABMN CCc1ccc(C(=O)NC(=S)Nc2cc(Br)c(O)c(Br)c2)cc1 ZINC000014270381 555762595 /nfs/dbraw/zinc/76/25/95/555762595.db2.gz DUWLSXZHDXYZHG-UHFFFAOYSA-N 0 1 458.175 4.606 40 0 JJABMN COC(=O)[C@@](NC(=O)Cc1ccccc1)(Nc1nc2ccc(C(C)C)cc2s1)C(F)(F)F ZINC000015277111 555892567 /nfs/dbraw/zinc/89/25/67/555892567.db2.gz IAOZOGPLDBHVIB-OAQYLSRUSA-N 0 1 465.497 4.622 40 0 JJABMN CC(=O)c1ccc(NC(=O)N2Cc3[nH]cnc3C[C@H]2c2nc(-c3ccc(Cl)cc3)no2)cc1 ZINC000015675874 555934847 /nfs/dbraw/zinc/93/48/47/555934847.db2.gz IMSMLBKYEWFYOB-FQEVSTJZSA-N 0 1 462.897 4.647 40 0 biogenic,in-vitro JJABMN CCOc1ccc(OCC)c(NC(=O)CN2CCN(C(c3ccccc3)c3ccccc3)CC2)c1 ZINC000022931213 555984220 /nfs/dbraw/zinc/98/42/20/555984220.db2.gz IGMLDIOMPBYWFI-UHFFFAOYSA-N 0 1 473.617 4.830 40 0 JJABMN Cc1ccc([C@H]2[C@H]3C(=O)N(c4cccc(Br)c4)C(=O)[C@H]3ON2c2ccccc2)cc1 ZINC000018188355 556300490 /nfs/dbraw/zinc/30/04/90/556300490.db2.gz ZBBNWERRMZMRTL-FSSWDIPSSA-N 0 1 463.331 4.809 40 0 JJABMN COc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3cc4ccccc4cc3OC)cc2)c(OC)c1 ZINC000030849759 556376774 /nfs/dbraw/zinc/37/67/74/556376774.db2.gz YKVPOWPZOVLMNO-UHFFFAOYSA-N 0 1 492.553 4.919 40 0 JJABMN COc1ccc(SCC(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)ccc3OC)cc2)cc1 ZINC000030863165 556382555 /nfs/dbraw/zinc/38/25/55/556382555.db2.gz KIYQTRVXCOFBEB-UHFFFAOYSA-N 0 1 472.588 4.544 40 0 JJABMN CCc1ccc(N2C(=O)C(=Cc3ccc(-c4ccccc4C(=O)OC)o3)C(=O)NC2=S)cc1 ZINC000033450510 569626470 /nfs/dbraw/zinc/62/64/70/569626470.db2.gz DGCAVRKMLXKUNQ-XSFVSMFZSA-N 0 1 460.511 4.967 40 0 JJABMN CCCOc1cc(Br)c(C=C2C(=O)NC(=S)N(c3ccccc3)C2=O)cc1OC ZINC000033826352 569635697 /nfs/dbraw/zinc/63/56/97/569635697.db2.gz UHCDLMQABJNASI-GDNBJRDFSA-N 0 1 475.364 4.918 40 0 JJABMN CCc1ccc(N2C(=O)C(=Cc3ccc(-c4ccc(C(=O)OC)cc4)o3)C(=O)NC2=S)cc1 ZINC000033863809 569636484 /nfs/dbraw/zinc/63/64/84/569636484.db2.gz PUZSVBWTQWGGAT-XSFVSMFZSA-N 0 1 460.511 4.967 40 0 JJABMN CCC[C@H](c1nnnn1C[C@H]1CCCO1)N(Cc1cc2ccc(C)cc2[nH]c1=O)C1CCCCC1 ZINC000033937266 569638983 /nfs/dbraw/zinc/63/89/83/569638983.db2.gz UUVFJJYWKDUWRE-ILBGXUMGSA-N 0 1 478.641 4.678 40 0 JJABMN O=c1c2c(nc3cc([C@@H]4CCC[N@H+](Cc5ccc(F)cc5)C4)[n-]n31)CCN(Cc1ccc(F)cc1)C2 ZINC000100493036 569762290 /nfs/dbraw/zinc/76/22/90/569762290.db2.gz MKFMRDOLZREZKX-OAQYLSRUSA-N 0 1 489.570 4.651 40 0 JJABMN O=c1c2c(nc3cc([C@@H]4CCC[N@@H+](Cc5ccc(F)cc5)C4)[n-]n31)CCN(Cc1ccc(F)cc1)C2 ZINC000100493036 569762292 /nfs/dbraw/zinc/76/22/92/569762292.db2.gz MKFMRDOLZREZKX-OAQYLSRUSA-N 0 1 489.570 4.651 40 0 JJABMN O=C(Oc1ccc([C@H]2[C@H]3C(=O)N(c4ccccc4)C(=O)[C@H]3ON2c2ccccc2)cc1)c1ccccc1 ZINC000101101480 569782879 /nfs/dbraw/zinc/78/28/79/569782879.db2.gz OVQNCXQGSUJJPI-PVHODMMVSA-N 0 1 490.515 4.957 40 0 JJABMN CC[C@@H](Oc1cccc(C)c1C)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(OC)cc2OC)cc1 ZINC000038752881 569806343 /nfs/dbraw/zinc/80/63/43/569806343.db2.gz ALCWNECGVHJWHH-HSZRJFAPSA-N 0 1 498.601 4.918 40 0 JJABMN O=C(NCc1ccco1)c1ccccc1NC(=O)C1CCN(Cc2ccc(Cl)cc2)CC1 ZINC000039743373 569811115 /nfs/dbraw/zinc/81/11/15/569811115.db2.gz BABPKSHLOQNCDP-UHFFFAOYSA-N 0 1 451.954 4.714 40 0 JJABMN CCCOc1ccc([C@H]2c3c(O)n(-c4ccccc4)c(O)c3ON2c2ccccc2)cc1OCC ZINC000102754879 569821407 /nfs/dbraw/zinc/82/14/07/569821407.db2.gz ATHOVTVQXVQWNU-UODIDJSMSA-N 0 1 472.541 4.925 40 0 JJABMN CCCOc1ccc([C@H]2[C@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]3ON2c2ccccc2)cc1OCC ZINC000102754879 569821408 /nfs/dbraw/zinc/82/14/08/569821408.db2.gz ATHOVTVQXVQWNU-UODIDJSMSA-N 0 1 472.541 4.925 40 0 JJABMN CCOc1ccc([C@H]2[C@H]3C(=O)N(c4ccc(OCC)cc4)C(=O)[C@@H]3ON2c2ccccc2)cc1 ZINC000102762342 569822263 /nfs/dbraw/zinc/82/22/63/569822263.db2.gz GSABNNPPGFSLPR-DSNGMDLFSA-N 0 1 458.514 4.535 40 0 JJABMN CC(C)(C)C(=O)[C@@H]1[C@H]2C(=O)N(c3cccc4ccccc43)C(=O)[C@@H]2[C@H]2c3ccccc3C=CN12 ZINC000104148574 569842091 /nfs/dbraw/zinc/84/20/91/569842091.db2.gz KXPQUHHNPNEABT-JBXUNAHCSA-N 0 1 450.538 4.970 40 0 JJABMN CCOc1cc(/C=C2/NC(=O)NC2=O)c(Br)cc1OCc1cccc2ccccc21 ZINC000111506850 569861009 /nfs/dbraw/zinc/86/10/09/569861009.db2.gz MCYQDHNZEUDLGZ-VXLYETTFSA-N 0 1 467.319 4.760 40 0 JJABMN COc1ccc([C@H](C)NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccc(C)cc3)c2)cc1OC ZINC000216312381 569878300 /nfs/dbraw/zinc/87/83/00/569878300.db2.gz SLPSGCMBGMCVGC-INIZCTEOSA-N 0 1 488.993 4.957 40 0 JJABMN Cc1ccc(NS(=O)(=O)c2cc(C(=O)N[C@H](C)c3ccc4c(c3)OCCO4)ccc2Cl)cc1 ZINC000222682666 569888422 /nfs/dbraw/zinc/88/84/22/569888422.db2.gz DYWZSGKASHHVTK-MRXNPFEDSA-N 0 1 486.977 4.711 40 0 JJABMN Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2C2CCCCC2)c(C)n1CCCN1CCOCC1 ZINC000223091716 569899215 /nfs/dbraw/zinc/89/92/15/569899215.db2.gz SIWLFQNDAXUWTH-FTJBHMTQSA-N 0 1 481.710 4.527 40 0 JJABMN Cc1ccc(OCCNC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccccc3C)c2)cc1C ZINC000223957509 569928435 /nfs/dbraw/zinc/92/84/35/569928435.db2.gz YOQRXQAMBFVOLE-UHFFFAOYSA-N 0 1 472.994 4.875 40 0 JJABMN COc1ccccc1OCCNC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2cccc(C)c2C)c1 ZINC000223963428 569928633 /nfs/dbraw/zinc/92/86/33/569928633.db2.gz NBOUVHDZZULEQO-UHFFFAOYSA-N 0 1 488.993 4.575 40 0 JJABMN COc1ccccc1OCCNC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccc(C)cc2C)c1 ZINC000223965646 569928732 /nfs/dbraw/zinc/92/87/32/569928732.db2.gz RJJNZESYYBDGJH-UHFFFAOYSA-N 0 1 488.993 4.575 40 0 JJABMN Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCCOCc3ccccc3)ccc2Cl)c(C)c1 ZINC000223965719 569928771 /nfs/dbraw/zinc/92/87/71/569928771.db2.gz JOKXOVLUUPAXEH-UHFFFAOYSA-N 0 1 472.994 4.704 40 0 JJABMN Cc1ccc(-c2nnc(NC(=O)c3ccccc3NS(=O)(=O)c3ccccc3)s2)cc1 ZINC000223991644 569929697 /nfs/dbraw/zinc/92/96/97/569929697.db2.gz WHPUPCVMFDCFHS-UHFFFAOYSA-N 0 1 450.545 4.567 40 0 JJABMN Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCCOc3cc(C)cc(C)c3)ccc2Cl)cc1 ZINC000224073903 569932481 /nfs/dbraw/zinc/93/24/81/569932481.db2.gz LKNWBKURLQFQAM-UHFFFAOYSA-N 0 1 472.994 4.875 40 0 JJABMN Cc1ccc(S(=O)(=O)[N-]c2ccc(Cl)c(C(=O)NCc3cccc(C[NH+]4CCCC4)c3)c2)cc1 ZINC000224622867 569951224 /nfs/dbraw/zinc/95/12/24/569951224.db2.gz VJQDELROHOQAHS-UHFFFAOYSA-N 0 1 498.048 4.975 40 0 JJABMN COc1ccc(OC)c([C@H](C)NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3cccc(C)c3)c2)c1 ZINC000224993114 569967930 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490.608 4.697 40 0 JJABMN Cc1ccc(-c2nn(-c3ccccc3)c3[nH]c(=O)c(CNCc4ccc5c(c4)OCO5)cc23)cc1 ZINC000013564698 555499432 /nfs/dbraw/zinc/49/94/32/555499432.db2.gz HYGICMIPUOORLM-UHFFFAOYSA-N 0 1 464.525 4.708 40 0 JJABMN COc1ccc(-c2nnc(CSc3nc(-c4ccc(Br)cc4)n[nH]3)o2)cc1OC ZINC000019927905 555542788 /nfs/dbraw/zinc/54/27/88/555542788.db2.gz DWGRYAIKUMHRBD-UHFFFAOYSA-N 0 1 474.340 4.594 40 0 JJABMN CCOc1ccc(CNC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3cccc(C)c3)c2)cc1 ZINC000013670094 555560540 /nfs/dbraw/zinc/56/05/40/555560540.db2.gz AWSBNYOEXNKKAE-UHFFFAOYSA-N 0 1 458.967 4.778 40 0 JJABMN CCOC(=O)c1cccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccccc3)c2)c1C ZINC000013672492 555564270 /nfs/dbraw/zinc/56/42/70/555564270.db2.gz NXZHWFDVHVOYSJ-UHFFFAOYSA-N 0 1 472.950 4.878 40 0 JJABMN COc1cc([C@H]2c3c(O)n(-c4ccc(Cl)c(Cl)c4)c(O)c3ON2c2ccccc2)ccc1O ZINC000013752271 555610270 /nfs/dbraw/zinc/61/02/70/555610270.db2.gz FXRVZIUSXVMWPB-FSSWDIPSSA-N 0 1 485.323 4.759 40 0 JJABMN COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)[C@@H](C)Oc2cccc(C)c2)cc1 ZINC000014398194 555803979 /nfs/dbraw/zinc/80/39/79/555803979.db2.gz OMBZRDZSQPUSNH-GOSISDBHSA-N 0 1 454.548 4.519 40 0 JJABMN CCOC(=O)c1ccc(N2CCN(CC)CC2)c(NC(=O)[C@H](C)Oc2ccc(Cl)cc2Cl)c1 ZINC000016681598 556151217 /nfs/dbraw/zinc/15/12/17/556151217.db2.gz DTDYUMGAGAGSGO-INIZCTEOSA-N 0 1 494.419 4.718 40 0 JJABMN CSc1ccc(S(=O)(=O)Nc2ccccc2C(F)(F)F)cc1C(=O)N1CCCCC1 ZINC000026116088 556246279 /nfs/dbraw/zinc/24/62/79/556246279.db2.gz LONHHNRTLZTECL-UHFFFAOYSA-N 0 1 458.527 4.854 40 0 JJABMN COc1ccc([C@H]2c3c(O)n(-c4ccccc4)c(O)c3ON2c2ccccc2)cc1Br ZINC000017862257 556269356 /nfs/dbraw/zinc/26/93/56/556269356.db2.gz KCPNSCLXHOLDPK-FSSWDIPSSA-N 0 1 479.330 4.509 40 0 JJABMN O=C(Oc1ccc([C@H]2[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@H]3ON2c2ccccc2)cc1)c1ccccc1 ZINC000017918152 556271803 /nfs/dbraw/zinc/27/18/03/556271803.db2.gz OVQNCXQGSUJJPI-QKDODKLFSA-N 0 1 490.515 4.957 40 0 JJABMN CCOc1cc([C@H]2c3c(O)n(-c4cccc(Cl)c4C)c(O)c3ON2c2ccccc2)ccc1O ZINC000018069399 556283498 /nfs/dbraw/zinc/28/34/98/556283498.db2.gz CLFLKKAXZPKSEK-SGNDLWITSA-N 0 1 478.932 4.804 40 0 JJABMN COc1ccc([C@H]2c3c(O)n(-c4ccc(F)cc4)c(O)c3ON2c2ccccc2)cc1Br ZINC000018187790 556300413 /nfs/dbraw/zinc/30/04/13/556300413.db2.gz QIFYGGOSVKHCEK-FSSWDIPSSA-N 0 1 497.320 4.648 40 0 JJABMN CC[C@H](Oc1ccccc1C)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(OC)cc2OC)cc1 ZINC000030752551 556371559 /nfs/dbraw/zinc/37/15/59/556371559.db2.gz BNNHZYBMUUEOLZ-QFIPXVFZSA-N 0 1 484.574 4.609 40 0 JJABMN COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)[C@H](C)Oc3cccc(C)c3C)cc2)c1 ZINC000030753624 556372226 /nfs/dbraw/zinc/37/22/26/556372226.db2.gz FXCQUNFUYVUNFQ-SFHVURJKSA-N 0 1 484.574 4.527 40 0 JJABMN COc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@@H](C)Oc3cc(C)cc(C)c3C)cc2)c(OC)c1 ZINC000030856379 556380226 /nfs/dbraw/zinc/38/02/26/556380226.db2.gz FZPOGRWTKNPGLZ-LJQANCHMSA-N 0 1 498.601 4.836 40 0 JJABMN CC[C@H]1CCCC[N@@H+]1CCCNC(=O)c1ccc([N-]S(=O)(=O)c2ccc(C)cc2)cc1Cl ZINC000030865763 556383276 /nfs/dbraw/zinc/38/32/76/556383276.db2.gz WSBFLHFKFDMGHE-FQEVSTJZSA-N 0 1 478.058 4.834 40 0 JJABMN CC[C@H]1CCCC[N@H+]1CCCNC(=O)c1ccc([N-]S(=O)(=O)c2ccc(C)cc2)cc1Cl ZINC000030865763 556383277 /nfs/dbraw/zinc/38/32/77/556383277.db2.gz WSBFLHFKFDMGHE-FQEVSTJZSA-N 0 1 478.058 4.834 40 0 JJABMN CN(Cc1nc(C2(O)CCN(Cc3ccc(C(F)(F)F)cc3)CC2)cs1)Cc1cccnc1 ZINC000225476085 560043082 /nfs/dbraw/zinc/04/30/82/560043082.db2.gz BVWZDSXBJXOWSR-UHFFFAOYSA-N 0 1 476.568 4.673 40 0 biogenic,in-vitro JJABMN CCC[C@H](c1nnnn1C[C@H]1CCCO1)N(Cc1cc2cc(C)ccc2[nH]c1=O)C1CCCCC1 ZINC000033937310 569638784 /nfs/dbraw/zinc/63/87/84/569638784.db2.gz AOMGFNKEJMBVMM-ILBGXUMGSA-N 0 1 478.641 4.678 40 0 JJABMN CCC[C@@H](c1nnnn1C[C@H]1CCCO1)N(Cc1cc2cc(C)cc(C)c2[nH]c1=O)C1CCCCC1 ZINC000033937299 569638839 /nfs/dbraw/zinc/63/88/39/569638839.db2.gz LVAFIIPZXZDWJY-RPBOFIJWSA-N 0 1 492.668 4.987 40 0 JJABMN CCC[C@@H](c1nnnn1C[C@H]1CCCO1)N(Cc1cc2ccc(C)cc2[nH]c1=O)C1CCCCC1 ZINC000033937265 569638906 /nfs/dbraw/zinc/63/89/06/569638906.db2.gz UUVFJJYWKDUWRE-NOZRDPDXSA-N 0 1 478.641 4.678 40 0 JJABMN CC[C@@H](c1nnnn1C[C@H]1CCCO1)N(Cc1cc2cc(C)cc(C)c2[nH]c1=O)C1CCCCC1 ZINC000033937380 569639126 /nfs/dbraw/zinc/63/91/26/569639126.db2.gz NZJUJTGIPKBIGP-RPWUZVMVSA-N 0 1 478.641 4.596 40 0 JJABMN CN1CCN(c2ccccc2NC(=S)NC(=O)C=Cc2ccc(-c3ccc(Cl)cc3)o2)CC1 ZINC000034837352 569666425 /nfs/dbraw/zinc/66/64/25/569666425.db2.gz MVFAGWVXJLEYQL-ACCUITESSA-N 0 1 481.021 4.878 40 0 JJABMN Cc1cc(C=C2C(=O)NC(=O)N(Cc3ccco3)C2=O)c(C)n1-c1cccc(Br)c1 ZINC000035352322 569681841 /nfs/dbraw/zinc/68/18/41/569681841.db2.gz OXKPFKRGWMHWAZ-VXLYETTFSA-N 0 1 468.307 4.952 40 0 JJABMN COc1ccc(CNCc2cc3c(-c4ccc(OC)c(OC)c4)nn(-c4ccccc4)c3[nH]c2=O)cc1 ZINC000072336312 569703437 /nfs/dbraw/zinc/70/34/37/569703437.db2.gz NDTRUAZJVKZOTP-UHFFFAOYSA-N 0 1 496.567 4.696 40 0 JJABMN COc1ccccc1CNCc1cc2c(-c3ccc(OC)c(OC)c3)nn(-c3ccccc3)c2[nH]c1=O ZINC000072336315 569703442 /nfs/dbraw/zinc/70/34/42/569703442.db2.gz CWCWRAYHFNRUFB-UHFFFAOYSA-N 0 1 496.567 4.696 40 0 JJABMN COc1ccc([C@H]2c3c(O)n(-c4ccc(C)cc4)c(O)c3ON2c2ccc(Cl)cc2)c(OC)c1 ZINC000100626316 569765753 /nfs/dbraw/zinc/76/57/53/569765753.db2.gz OVBRODNAMZDVAL-SGNDLWITSA-N 0 1 478.932 4.717 40 0 JJABMN COc1cc([C@H]2c3c(O)n(-c4ccc(Cl)cc4)c(O)c3ON2c2ccc(Cl)cc2)ccc1O ZINC000101155966 569784887 /nfs/dbraw/zinc/78/48/87/569784887.db2.gz DATOMUUNBYGINO-FKBYEOEOSA-N 0 1 485.323 4.759 40 0 JJABMN O=C(C1CCN(Cc2ccc(Cl)cc2)CC1)N1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000039761659 569811683 /nfs/dbraw/zinc/81/16/83/569811683.db2.gz TZPDOPFGKFUAPS-UHFFFAOYSA-N 0 1 465.947 4.920 40 0 JJABMN Cc1ccc([C@H]2[C@H]3C(=O)N(c4cccc(Br)c4)C(=O)[C@@H]3ON2c2ccccc2)cc1 ZINC000102663050 569815269 /nfs/dbraw/zinc/81/52/69/569815269.db2.gz ZBBNWERRMZMRTL-BHIFYINESA-N 0 1 463.331 4.809 40 0 JJABMN O=C(Oc1ccc([C@H]2[C@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]3ON2c2ccccc2)cc1)c1ccccc1 ZINC000102740816 569819147 /nfs/dbraw/zinc/81/91/47/569819147.db2.gz OVQNCXQGSUJJPI-KWXIBIRDSA-N 0 1 490.515 4.957 40 0 JJABMN COc1ccc([C@H]2c3c(O)n(-c4ccc(Br)cc4)c(O)c3ON2c2ccccc2)cc1 ZINC000138896258 569866578 /nfs/dbraw/zinc/86/65/78/569866578.db2.gz IPPSRKGTQIMDNV-FDFHNCONSA-N 0 1 479.330 4.509 40 0 JJABMN Cc1cccc(NS(=O)(=O)c2cc(C(=O)NCc3ccc(-n4ccnc4)cc3)ccc2Cl)c1C ZINC000216338484 569878385 /nfs/dbraw/zinc/87/83/85/569878385.db2.gz WKPSFNHMVRXVQP-UHFFFAOYSA-N 0 1 495.004 4.873 40 0 JJABMN C[C@H]1CN2C(=N[C@@H](c3ccccn3)[C@@H]2c2cc(Cl)c(O)c(I)c2)S1 ZINC000222604019 569886793 /nfs/dbraw/zinc/88/67/93/569886793.db2.gz JCYGSLIZJJWIDS-LNHVQRHZSA-N 0 1 471.751 4.635 40 0 JJABMN CCOc1ccc(Cl)cc1S(=O)(=O)Nc1ccc2c(c1)N(C(=O)c1ccc(OC)cc1)CC2 ZINC000223004024 569896627 /nfs/dbraw/zinc/89/66/27/569896627.db2.gz DLHHPQKWOMSNOV-UHFFFAOYSA-N 0 1 486.977 4.751 40 0 JJABMN O=C(NCC1(c2ccccc2)CCOCC1)c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2)c1 ZINC000223016163 569896887 /nfs/dbraw/zinc/89/68/87/569896887.db2.gz DQHCLSDLIXUFBB-UHFFFAOYSA-N 0 1 485.005 4.619 40 0 JJABMN Cc1cccc(NS(=O)(=O)c2cc(C(=O)NCCOc3ccc(Cl)cc3)ccc2Cl)c1 ZINC000223958340 569928399 /nfs/dbraw/zinc/92/83/99/569928399.db2.gz LHBJMJMTHMQSLH-UHFFFAOYSA-N 0 1 479.385 4.911 40 0 JJABMN Cc1cccc(NS(=O)(=O)c2cc(C(=O)NCCOc3ccc(C)cc3C)ccc2Cl)c1 ZINC000223959490 569928474 /nfs/dbraw/zinc/92/84/74/569928474.db2.gz PGIKRPFQRBMBET-UHFFFAOYSA-N 0 1 472.994 4.875 40 0 JJABMN Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCCOc3cccc(C)c3)ccc2Cl)cc1 ZINC000223960828 569928490 /nfs/dbraw/zinc/92/84/90/569928490.db2.gz RGZPDNUVHUZZSV-UHFFFAOYSA-N 0 1 458.967 4.566 40 0 JJABMN Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCCOc3ccccc3)ccc2Cl)c(C)c1 ZINC000223964820 569928690 /nfs/dbraw/zinc/92/86/90/569928690.db2.gz ITBVCVHXVUSMSH-UHFFFAOYSA-N 0 1 458.967 4.566 40 0 JJABMN Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)NCCOc3ccccc3)ccc2Cl)c1 ZINC000223967035 569928859 /nfs/dbraw/zinc/92/88/59/569928859.db2.gz JJKPZRSRNMKBFC-UHFFFAOYSA-N 0 1 458.967 4.566 40 0 JJABMN Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCCOc3cc(C)ccc3C)ccc2Cl)cc1 ZINC000224002012 569930048 /nfs/dbraw/zinc/93/00/48/569930048.db2.gz HGGKRRWJWCEHFE-UHFFFAOYSA-N 0 1 472.994 4.875 40 0 JJABMN Cc1cc(C)cc(OCCNC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccccc3C)c2)c1 ZINC000224073733 569932463 /nfs/dbraw/zinc/93/24/63/569932463.db2.gz XFORKRWKWUPBQL-UHFFFAOYSA-N 0 1 472.994 4.875 40 0 JJABMN Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(C)cc2)c(C)n1CCCN1CCOCC1 ZINC000224199177 569936151 /nfs/dbraw/zinc/93/61/51/569936151.db2.gz FUHYGBUYGCIWPD-SXOMAYOGSA-N 0 1 489.689 4.708 40 0 JJABMN Cc1ccc(C(=O)Nc2nnc(S(=O)(=O)N[C@@H](c3ccccc3)c3ccc(C)cc3C)s2)cc1 ZINC000224692295 569953715 /nfs/dbraw/zinc/95/37/15/569953715.db2.gz LBEKWDDJUNCTGD-QFIPXVFZSA-N 0 1 492.626 4.784 40 0 JJABMN Cc1ccc(S(=O)(=O)[N-]c2cc(C(=O)NCc3ccccc3C[NH+]3CCCC3)ccc2C)cc1 ZINC000224777443 569957154 /nfs/dbraw/zinc/95/71/54/569957154.db2.gz ZSDRQBLTAJDALL-UHFFFAOYSA-N 0 1 477.630 4.630 40 0 JJABMN CC(C)CNC(=O)[C@H](C)Oc1ccc(S(=O)(=O)Nc2ccccc2Oc2ccccc2)cc1 ZINC000408610131 569972317 /nfs/dbraw/zinc/97/23/17/569972317.db2.gz UYSLUZMTBDWQCI-IBGZPJMESA-N 0 1 468.575 4.819 40 0 JJABMN CCCCOC(=O)c1ccc(NC(=O)c2ccccc2NS(=O)(=O)c2ccccc2)cc1 ZINC000408620440 569977810 /nfs/dbraw/zinc/97/78/10/569977810.db2.gz JRDMUEAQORYFKK-UHFFFAOYSA-N 0 1 452.532 4.697 40 0 JJABMN COc1ccc(OC)c([C@H](C)NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccc(C)cc3)c2)c1 ZINC000225151438 569978238 /nfs/dbraw/zinc/97/82/38/569978238.db2.gz XKEGMVIOGDGGMG-INIZCTEOSA-N 0 1 488.993 4.957 40 0 JJABMN Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)Nc2ccccc2C(=O)NC(C)(C)C)cc1 ZINC000408622820 569978976 /nfs/dbraw/zinc/97/89/76/569978976.db2.gz VYJVGWAKIHHUEG-UHFFFAOYSA-N 0 1 465.575 4.576 40 0 JJABMN CCOC(=O)c1c(C)c(C)sc1NC(=O)CSc1nc(-c2cc(Cl)ccc2OC)n[nH]1 ZINC000408636780 569986986 /nfs/dbraw/zinc/98/69/86/569986986.db2.gz CEKRXRBYEVVGMV-UHFFFAOYSA-N 0 1 480.999 4.720 40 0 JJABMN O=C(Nc1nnc(S(=O)(=O)NC(c2ccccc2)c2ccccc2)s1)c1ccccc1Cl ZINC000225290444 569988583 /nfs/dbraw/zinc/98/85/83/569988583.db2.gz INMVLFXANAIOJX-UHFFFAOYSA-N 0 1 484.990 4.512 40 0 JJABMN COc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@@H](C)Oc3cc(C)cc(C)c3)cc2)c(OC)c1 ZINC000408695716 570018075 /nfs/dbraw/zinc/01/80/75/570018075.db2.gz XSFYPTRDBYACIJ-GOSISDBHSA-N 0 1 484.574 4.527 40 0 JJABMN O=C(Nc1nnc(S(=O)(=O)Nc2cc(C(F)(F)F)ccc2Cl)s1)c1ccc(Cl)cc1 ZINC000225743478 570019161 /nfs/dbraw/zinc/01/91/61/570019161.db2.gz SPTSEJDWQDCCFN-UHFFFAOYSA-N 0 1 497.307 4.917 40 0 JJABMN COc1ccc(C)cc1NS(=O)(=O)c1ccc2c(c1)sc(=O)n2Cc1ccccc1Cl ZINC000225798639 570022200 /nfs/dbraw/zinc/02/22/00/570022200.db2.gz PDYAERGBJAYJKB-UHFFFAOYSA-N 0 1 474.991 4.883 40 0 JJABMN COc1ccc(OC)c(NS(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccccc2Cl)c1 ZINC000225797431 570022209 /nfs/dbraw/zinc/02/22/09/570022209.db2.gz BFZKOWZSHKZCSK-UHFFFAOYSA-N 0 1 490.990 4.583 40 0 JJABMN COc1ccccc1N1CCN(C[C@H](O)COCCOc2ccc(C(C)(C)CC(C)(C)C)cc2)CC1 ZINC000226069837 570035614 /nfs/dbraw/zinc/03/56/14/570035614.db2.gz SOKMPDYFAWNQAY-VWLOTQADSA-N 0 1 498.708 4.988 40 0 JJABMN CC(C)(C)c1ccc(OCCOC[C@@H](O)CN2CCN(c3ccc(F)cc3)CC2)c(C(C)(C)C)c1 ZINC000226070484 570035708 /nfs/dbraw/zinc/03/57/08/570035708.db2.gz BJYZCIMCSFURCK-VWLOTQADSA-N 0 1 486.672 4.999 40 0 JJABMN COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)/C=C/c3ccccc3Cl)cc2)c1 ZINC000408906855 570070912 /nfs/dbraw/zinc/07/09/12/570070912.db2.gz JGBDGAPXQDATLD-VGOFMYFVSA-N 0 1 472.950 4.810 40 0 JJABMN COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)c2ccc(Br)cc2)cc1 ZINC000408907735 570071311 /nfs/dbraw/zinc/07/13/11/570071311.db2.gz QGXQJJKJDBBSII-UHFFFAOYSA-N 0 1 475.364 4.819 40 0 JJABMN COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)CSCc2ccccc2C)cc1 ZINC000408925059 570078284 /nfs/dbraw/zinc/07/82/84/570078284.db2.gz IFICUPKYEVSIHP-UHFFFAOYSA-N 0 1 470.616 4.985 40 0 JJABMN C=C1N=C(SCc2cccc(C)c2)N[C@@H](c2cc(OC)c(OC)c(OC)c2)C1C(=O)OCC ZINC000408986483 570092473 /nfs/dbraw/zinc/09/24/73/570092473.db2.gz COKDIKUAJSFCSH-QFIPXVFZSA-N 0 1 470.591 4.792 40 0 JJABMN C=C1N=C(SCc2cccc(F)c2)N[C@H](c2cc(OC)c(OC)c(OC)c2)C1C(=O)OCC ZINC000408992952 570094646 /nfs/dbraw/zinc/09/46/46/570094646.db2.gz VERZYIMDCXDXJX-OAQYLSRUSA-N 0 1 474.554 4.622 40 0 JJABMN COc1ccc(Cl)cc1-c1n[nH]c(SCC(=O)Nc2ccc(Br)cc2)n1 ZINC000255931653 570106418 /nfs/dbraw/zinc/10/64/18/570106418.db2.gz GDIAAXIYHBLABH-UHFFFAOYSA-N 0 1 453.749 4.627 40 0 JJABMN CCOc1cc(/C=C2/NC(=O)NC2=O)c(Br)cc1OCc1ccc(Cl)c(Cl)c1 ZINC000409045726 570108654 /nfs/dbraw/zinc/10/86/54/570108654.db2.gz HKCQUQNVGXDYQB-GIDUJCDVSA-N 0 1 486.149 4.914 40 0 JJABMN Cc1ccc(NC(=O)c2cccc([C@@H]3CCCN3C(=O)CCc3nc4ccc(Cl)cc4[nH]3)n2)nc1 ZINC000257224035 570115283 /nfs/dbraw/zinc/11/52/83/570115283.db2.gz FAARNFGCWJXHJO-QFIPXVFZSA-N 0 1 488.979 4.863 40 0 JJABMN COc1ccc(Cc2cnc([C@@H]3CCCN(C(=O)c4cc(-c5ccccc5OC)[nH]n4)C3)o2)cc1 ZINC000257241665 570120649 /nfs/dbraw/zinc/12/06/49/570120649.db2.gz HYZZGIUWXCMBJM-LJQANCHMSA-N 0 1 472.545 4.693 40 0 JJABMN O=C(c1cccc(NCc2cccnc2)c1)N1CCC[C@@H]1c1nnc(Cc2ccc(F)cc2)[nH]1 ZINC000257243919 570121186 /nfs/dbraw/zinc/12/11/86/570121186.db2.gz IJDAUKCNOGSCHG-HSZRJFAPSA-N 0 1 456.525 4.519 40 0 JJABMN O=C(c1cccc(NCc2cccnc2)c1)N1CCC[C@@H]1c1n[nH]c(Cc2ccc(F)cc2)n1 ZINC000257243919 570121187 /nfs/dbraw/zinc/12/11/87/570121187.db2.gz IJDAUKCNOGSCHG-HSZRJFAPSA-N 0 1 456.525 4.519 40 0 JJABMN C[N@@H+](CC(=O)N1CCC[C@](COc2cccc(Cl)c2)(CC(=O)N2CCCCC2)C1)C1CCCC1 ZINC000257311440 570141847 /nfs/dbraw/zinc/14/18/47/570141847.db2.gz UJLUBVGLPMZMCN-MHZLTWQESA-N 0 1 490.088 4.605 40 0 JJABMN Cc1cc(NC(=O)CSc2nc(-c3cc(Br)ccc3O)n[nH]2)ccc1Br ZINC000408544281 570192422 /nfs/dbraw/zinc/19/24/22/570192422.db2.gz DVJXHVQFBAQTLY-UHFFFAOYSA-N 0 1 498.200 4.742 40 0 JJABMN CCOc1ccc(S(=O)(=O)Nc2ccc(OC)cc2OC)cc1NC(=O)c1ccc(Cl)cc1 ZINC000408561289 570200925 /nfs/dbraw/zinc/20/09/25/570200925.db2.gz RVTQFHXXUFOZLZ-UHFFFAOYSA-N 0 1 490.965 4.809 40 0 JJABMN COc1cc(NS(=O)(=O)c2ccc(Br)cc2)c(OC)cc1NC(=O)C1CCCCC1 ZINC000001324375 194085398 /nfs/dbraw/zinc/08/53/98/194085398.db2.gz BTHDSNVWDQVEIZ-UHFFFAOYSA-N 0 1 497.411 4.786 40 0 JJABMN CC[C@H](c1nnnn1C(C)(C)CC)N(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C1CCCCC1 ZINC000001325152 194086052 /nfs/dbraw/zinc/08/60/52/194086052.db2.gz BRFANIXVGRFHEN-JOCHJYFZSA-N 0 1 494.640 4.717 40 0 JJABMN CC[C@H](c1nnnn1Cc1ccccc1)N(Cc1cc2cc(OC)ccc2[nH]c1=O)C1CCCCC1 ZINC000001374439 194108766 /nfs/dbraw/zinc/10/87/66/194108766.db2.gz IAIZJNPZQJPXKE-AREMUKBSSA-N 0 1 486.620 4.858 40 0 JJABMN CC[C@@H](c1nnnn1Cc1ccccc1)[N@@H+](Cc1cc2ccc(OC)cc2[nH]c1=O)C1CCCCC1 ZINC000001374678 194109067 /nfs/dbraw/zinc/10/90/67/194109067.db2.gz BWNNIGWPOCEPIK-SANMLTNESA-N 0 1 486.620 4.858 40 0 JJABMN CC[C@@H](c1nnnn1Cc1ccccc1)N(Cc1cc2ccc(OC)cc2[nH]c1=O)C1CCCCC1 ZINC000001374678 194109070 /nfs/dbraw/zinc/10/90/70/194109070.db2.gz BWNNIGWPOCEPIK-SANMLTNESA-N 0 1 486.620 4.858 40 0 JJABMN Cc1ccc2nc(NC(=O)CN3CCN(C(c4ccccc4)c4ccccc4)CC3)sc2c1 ZINC000021122978 195279679 /nfs/dbraw/zinc/27/96/79/195279679.db2.gz JUQVOSIMGLUGJC-UHFFFAOYSA-N 0 1 456.615 4.950 40 0 JJABMN COc1ccc(CNCc2cc3c(-c4ccc(OC)cc4)nn(-c4ccccc4)c3[nH]c2=O)cc1 ZINC000057720873 195358440 /nfs/dbraw/zinc/35/84/40/195358440.db2.gz MVCOZKHAKVIALD-UHFFFAOYSA-N 0 1 466.541 4.688 40 0 JJABMN CC(C)(C)c1ccc(C(=O)Nc2cccc(NC(=O)c3ccccc3NS(C)(=O)=O)c2)cc1 ZINC000020483766 519022394 /nfs/dbraw/zinc/02/23/94/519022394.db2.gz UDGNYCJGLOHUBB-UHFFFAOYSA-N 0 1 465.575 4.860 40 0 JJABMN CC[C@H](Oc1cccc(C)c1C)C(=O)Nc1ccc(S(=O)(=O)Nc2cc(OC)ccc2OC)cc1 ZINC000020452316 522883240 /nfs/dbraw/zinc/88/32/40/522883240.db2.gz NQBQZQVMPNXLON-QHCPKHFHSA-N 0 1 498.601 4.918 40 0 JJABMN CC[C@H](Oc1cccc(OC)c1)C(=O)Nc1ccc(S(=O)(=O)Nc2cc(C)ccc2OC)cc1 ZINC000044848841 522887247 /nfs/dbraw/zinc/88/72/47/522887247.db2.gz JCQJILZDFNRBJY-QHCPKHFHSA-N 0 1 484.574 4.609 40 0 JJABMN CC[C@H](Sc1ccc(Cl)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2nccc(C)n2)cc1 ZINC000020490643 522919531 /nfs/dbraw/zinc/91/95/31/522919531.db2.gz GKEJOTYDZIKPQH-IBGZPJMESA-N 0 1 477.011 4.749 40 0 JJABMN CC[C@@H](Oc1ccc2ccccc2c1)C(=O)Nc1ccc(S(=O)(=O)Nc2nc(C)cc(C)n2)cc1 ZINC000022515722 523045940 /nfs/dbraw/zinc/04/59/40/523045940.db2.gz BGTIVFBQDOMSQY-XMMPIXPASA-N 0 1 490.585 4.844 40 0 JJABMN CC[C@@H](c1nnnn1Cc1ccco1)N(Cc1cc2cccc(C)c2[nH]c1=O)C1CCCCC1 ZINC000013501129 523130826 /nfs/dbraw/zinc/13/08/26/523130826.db2.gz PMQZJXRIQXKDCM-QHCPKHFHSA-N 0 1 460.582 4.750 40 0 JJABMN COc1ccc(-c2csc(Nc3ccc(S(=O)(=O)Nc4nc(C)cc(C)n4)cc3)n2)cc1OC ZINC000006088841 523169582 /nfs/dbraw/zinc/16/95/82/523169582.db2.gz IBEVLYOUBIBJTL-UHFFFAOYSA-N 0 1 497.602 4.779 40 0 JJABMN Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)c3cccc(OCc4ccccc4)c3)cc2)n1 ZINC000020499465 524591465 /nfs/dbraw/zinc/59/14/65/524591465.db2.gz WIQUCRKWNNJRRB-UHFFFAOYSA-N 0 1 488.569 4.726 40 0 JJABMN COc1ccc([C@@H](C)NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3cccc(C)c3)c2)cc1 ZINC000022508880 525143902 /nfs/dbraw/zinc/14/39/02/525143902.db2.gz FPWUZMVYQCPLQH-MRXNPFEDSA-N 0 1 458.967 4.949 40 0 JJABMN COc1ccc([C@@H](C)NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3cccc(C)c3)c2)cc1OC ZINC000044849059 525144331 /nfs/dbraw/zinc/14/43/31/525144331.db2.gz FGKNKPDJDSPPAP-MRXNPFEDSA-N 0 1 488.993 4.957 40 0 JJABMN Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCc3ccccc3-n3ccnc3)ccc2Cl)cc1C ZINC000022527546 525297104 /nfs/dbraw/zinc/29/71/04/525297104.db2.gz MBXWUGDIHYHAPM-UHFFFAOYSA-N 0 1 495.004 4.873 40 0 JJABMN COc1ccc([C@H](C)NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccccc3)c2)cc1OC ZINC000022519072 525315093 /nfs/dbraw/zinc/31/50/93/525315093.db2.gz YBLQEMLFUCUMAB-HNNXBMFYSA-N 0 1 474.966 4.649 40 0 JJABMN Cc1ccc(S(=O)(=O)[N-]c2ccc(C(=O)NCc3ccc(C[NH+]4CCCCC4)cc3)cc2)cc1 ZINC000044874223 525600319 /nfs/dbraw/zinc/60/03/19/525600319.db2.gz DODUZOCLCNLCJX-UHFFFAOYSA-N 0 1 477.630 4.712 40 0 JJABMN O=C(Nc1ccc(S(=O)(=O)Nc2cccnc2)cc1)c1ccccc1OCc1ccccc1 ZINC000044947773 527255521 /nfs/dbraw/zinc/25/55/21/527255521.db2.gz OGVXSJMUPAMHJO-UHFFFAOYSA-N 0 1 459.527 4.714 40 0 JJABMN O=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1ccc(OCc2ccccc2Cl)cc1 ZINC000044844777 527257059 /nfs/dbraw/zinc/25/70/59/527257059.db2.gz NLICFURGAHOOOM-UHFFFAOYSA-N 0 1 494.960 4.762 40 0 JJABMN COc1ccc(-c2csc(Nc3ccc(S(=O)(=O)Nc4nc(C)cc(C)n4)cc3)n2)cc1 ZINC000000853365 553799151 /nfs/dbraw/zinc/79/91/51/553799151.db2.gz LTOGQHKUBVEDLX-UHFFFAOYSA-N 0 1 467.576 4.770 40 0 JJABMN Cc1ccccc1C[NH+]1CCC(C(=O)Nc2ccc(S(=O)(=O)[N-]c3ccccc3)cc2)CC1 ZINC000009062936 554880332 /nfs/dbraw/zinc/88/03/32/554880332.db2.gz FYWIOCLWGGWHJB-UHFFFAOYSA-N 0 1 463.603 4.647 40 0 JJABMN O=C(NCCc1ccccc1)c1ccccc1NC(=O)C1CCN(Cc2ccccc2F)CC1 ZINC000009063501 554881406 /nfs/dbraw/zinc/88/14/06/554881406.db2.gz AUUDHAAKXCWIPG-UHFFFAOYSA-N 0 1 459.565 4.649 40 0 JJABMN O=C(Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)C1CCN(Cc2ccc(Cl)cc2)CC1 ZINC000009063437 554881433 /nfs/dbraw/zinc/88/14/33/554881433.db2.gz JYDLSRLKBHYUCJ-UHFFFAOYSA-N 0 1 490.069 4.755 40 0 JJABMN CC(=O)[C@H]1C(=C(O)c2ccccc2)[C@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3cc(Cl)ccc3N12 ZINC000009111283 554898556 /nfs/dbraw/zinc/89/85/56/554898556.db2.gz IANPEITYHOBCRU-MEWSVHOLSA-N 0 1 468.940 4.902 40 0 JJABMN CCC(C)(C)n1nnnc1[C@H](C(C)C)N(Cc1cc2cc(OC)ccc2[nH]c1=O)C1CCCC1 ZINC000013498624 555422905 /nfs/dbraw/zinc/42/29/05/555422905.db2.gz GKYSFFQZJSXVTF-QHCPKHFHSA-N 0 1 466.630 4.810 40 0 JJABMN Cc1cc2cc(CN([C@H](c3nnnn3C[C@@H]3CCCO3)C(C)C)C3CCCCC3)c(=O)[nH]c2cc1C ZINC000013498905 555425963 /nfs/dbraw/zinc/42/59/63/555425963.db2.gz PGSNHSLHVLPSHU-AHWVRZQESA-N 0 1 492.668 4.842 40 0 JJABMN CCC[C@H](c1nnnn1C[C@@H]1CCCO1)N(Cc1cc2cc(C)c(C)cc2[nH]c1=O)C1CCCCC1 ZINC000013499483 555432142 /nfs/dbraw/zinc/43/21/42/555432142.db2.gz NYUGHFWAKWNBSD-AZGAKELHSA-N 0 1 492.668 4.987 40 0 JJABMN CCC[C@H](c1nnnn1C[C@@H]1CCCO1)N(Cc1cc2c(C)cc(C)cc2[nH]c1=O)C1CCCCC1 ZINC000013499581 555432942 /nfs/dbraw/zinc/43/29/42/555432942.db2.gz YNCQMVVZCYBUEJ-JYFHCDHNSA-N 0 1 492.668 4.987 40 0 JJABMN CC[C@H](c1nnnn1Cc1ccco1)N(Cc1cc2cccc(C)c2[nH]c1=O)C1CCCCC1 ZINC000013501128 555447640 /nfs/dbraw/zinc/44/76/40/555447640.db2.gz PMQZJXRIQXKDCM-HSZRJFAPSA-N 0 1 460.582 4.750 40 0 JJABMN O=S(=O)(Nc1ccccc1Sc1ccccc1)c1ccn(S(=O)(=O)c2ccccc2)c1 ZINC000013585814 555523931 /nfs/dbraw/zinc/52/39/31/555523931.db2.gz ARBIWIDCTQEAHI-UHFFFAOYSA-N 0 1 470.597 4.677 40 0 JJABMN O=C(CSc1nc(-c2ccc(Br)cc2)n[nH]1)Nc1cccc(Br)c1 ZINC000019927872 555542827 /nfs/dbraw/zinc/54/28/27/555542827.db2.gz FROHVZBFQFHAGP-UHFFFAOYSA-N 0 1 468.174 4.728 40 0 JJABMN COc1ccc(Cl)cc1-c1n[nH]c(SCC(=O)Nc2ccc(Br)c(C)c2)n1 ZINC000019929204 555545876 /nfs/dbraw/zinc/54/58/76/555545876.db2.gz ZBAFXMJBKWBBLM-UHFFFAOYSA-N 0 1 467.776 4.935 40 0 JJABMN CCc1ccc(N2C(=O)/C(=C/c3ccc(OC)c(OCc4ccccc4)c3)C(=O)NC2=S)cc1 ZINC000009972945 555572922 /nfs/dbraw/zinc/57/29/22/555572922.db2.gz MVYMFECIPHSXST-PXLXIMEGSA-N 0 1 472.566 4.668 40 0 JJABMN CC[C@H](Oc1ccccc1C)C(=O)Nc1ccc(S(=O)(=O)Nc2cc(OC)ccc2OC)cc1 ZINC000020046807 555617184 /nfs/dbraw/zinc/61/71/84/555617184.db2.gz XDFXSQZJNKXQCK-QFIPXVFZSA-N 0 1 484.574 4.609 40 0 JJABMN CCCOc1ccc([C@H]2c3c(O)n(-c4ccccc4)c(O)c3ON2c2ccccc2)cc1OCC ZINC000013778500 555617495 /nfs/dbraw/zinc/61/74/95/555617495.db2.gz ATHOVTVQXVQWNU-ZNZIZOMTSA-N 0 1 472.541 4.925 40 0 JJABMN CCCOc1ccc([C@H]2[C@H]3C(=O)N(c4ccccc4)C(=O)[C@H]3ON2c2ccccc2)cc1OCC ZINC000013778500 555617497 /nfs/dbraw/zinc/61/74/97/555617497.db2.gz ATHOVTVQXVQWNU-ZNZIZOMTSA-N 0 1 472.541 4.925 40 0 JJABMN CCCOc1ccc([C@H]2c3c(O)n(-c4ccc(F)cc4)c(O)c3ON2c2ccccc2)cc1OC ZINC000013787587 555619795 /nfs/dbraw/zinc/61/97/95/555619795.db2.gz ROGZTUDBUVLFII-SDHOMARFSA-N 0 1 476.504 4.674 40 0 JJABMN Cc1cc(O[C@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3cccnc3)cc2)cc(C)c1Cl ZINC000020111087 555647566 /nfs/dbraw/zinc/64/75/66/555647566.db2.gz IVXICDWPFBZHCK-MRXNPFEDSA-N 0 1 459.955 4.559 40 0 JJABMN CCc1ccc(CCC(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)ccc3OC)cc2)cc1 ZINC000010366994 555698218 /nfs/dbraw/zinc/69/82/18/555698218.db2.gz OQOSRWJWRPJAAK-UHFFFAOYSA-N 0 1 452.576 4.938 40 0 JJABMN CC(=O)Nc1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3cc(C)ccc3C)c2)cc1 ZINC000014153235 555709148 /nfs/dbraw/zinc/70/91/48/555709148.db2.gz MXZVKEIONDTTLC-UHFFFAOYSA-N 0 1 471.966 4.968 40 0 JJABMN Cc1cccc(NS(=O)(=O)c2cc(C(=O)NCCSc3ccccc3)ccc2Cl)c1 ZINC000014153748 555710085 /nfs/dbraw/zinc/71/00/85/555710085.db2.gz TXVMBDYKPXTYSC-UHFFFAOYSA-N 0 1 461.008 4.971 40 0 JJABMN Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccccc3C(=O)N3CCCC3)ccc2Cl)cc1 ZINC000014155653 555714358 /nfs/dbraw/zinc/71/43/58/555714358.db2.gz ITLQHLSTVMPUFJ-UHFFFAOYSA-N 0 1 498.004 4.938 40 0 JJABMN Cc1nn(-c2ccccc2)c(C)c1NC(=O)c1ccccc1NS(=O)(=O)c1ccc(C)cc1 ZINC000014405175 555807603 /nfs/dbraw/zinc/80/76/03/555807603.db2.gz WNXLDLGIZXVWLD-UHFFFAOYSA-N 0 1 460.559 4.851 40 0 JJABMN COc1ccc(NC(=O)N2Cc3[nH]cnc3C[C@H]2c2nc(-c3ccc(F)c(Cl)c3)no2)cc1 ZINC000015707316 555952967 /nfs/dbraw/zinc/95/29/67/555952967.db2.gz JPKMUGWPYDIQQJ-IBGZPJMESA-N 0 1 468.876 4.592 40 0 biogenic,in-vitro JJABMN 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ZINC000408547301 570193694 /nfs/dbraw/zinc/19/36/94/570193694.db2.gz YORSZIZUJGDCLH-UHFFFAOYSA-N 0 1 464.996 4.705 40 0 JJABMN CCOc1ccc(S(=O)(=O)Nc2cc(Cl)ccc2OC)cc1NC(=O)c1ccccc1 ZINC000408555947 570197068 /nfs/dbraw/zinc/19/70/68/570197068.db2.gz BJNMRCLVMPKDMD-UHFFFAOYSA-N 0 1 460.939 4.800 40 0 JJABMN CCOc1ccccc1NS(=O)(=O)c1ccc(OC)c(NC(=O)c2cccc(Cl)c2)c1 ZINC000408557110 570198099 /nfs/dbraw/zinc/19/80/99/570198099.db2.gz LCRHAQMFHBMLFN-UHFFFAOYSA-N 0 1 460.939 4.800 40 0 JJABMN CCOc1ccc(S(=O)(=O)Nc2cc(C)ccc2OC)cc1NC(=O)c1ccccc1F ZINC000408560002 570200172 /nfs/dbraw/zinc/20/01/72/570200172.db2.gz OABUIHHGZLSMHV-UHFFFAOYSA-N 0 1 458.511 4.595 40 0 JJABMN CCOc1ccc(S(=O)(=O)Nc2cc(OC)ccc2OC)cc1NC(=O)c1ccc(Cl)cc1 ZINC000408561461 570201021 /nfs/dbraw/zinc/20/10/21/570201021.db2.gz SSLWCGULPWOQEC-UHFFFAOYSA-N 0 1 490.965 4.809 40 0 JJABMN CCOc1ccc(S(=O)(=O)Nc2ccc(OC)cc2OC)cc1NC(=O)c1cccc(Cl)c1 ZINC000408561641 570201169 /nfs/dbraw/zinc/20/11/69/570201169.db2.gz UMZJRVNWZLMSAO-UHFFFAOYSA-N 0 1 490.965 4.809 40 0 JJABMN COc1cc(NS(=O)(=O)c2ccc(C)c(C(=O)NC3CCCCC3)c2)c(OC)cc1Cl ZINC000408593290 570209731 /nfs/dbraw/zinc/20/97/31/570209731.db2.gz NFADPQJWLRGVSP-UHFFFAOYSA-N 0 1 466.987 4.529 40 0 JJABMN CCc1cccc(CC)c1NC(=O)CN1CCC(n2nnc3cc(C(F)(F)F)ccc32)CC1 ZINC000001380592 194113221 /nfs/dbraw/zinc/11/32/21/194113221.db2.gz HMVQUNCPBDBOHG-UHFFFAOYSA-N 0 1 459.516 4.851 40 0 JJABMN Cc1ccc(S(=O)(=O)Nc2nc3c(s2)C[C@]2(C)CC[C@H]4[C@H](C)C(=O)O[C@@H]4[C@H]2[C@@H]3C)cc1 ZINC000003839989 194362687 /nfs/dbraw/zinc/36/26/87/194362687.db2.gz BTKHQRYVGBORHD-PRKTUJHUSA-N 0 1 460.621 4.506 40 0 biogenic,in-vitro JJABMN COc1cc2c(cc1O)[C@]1(C)C[C@H](C[C@]3(C)CCCCN31)OC(=O)CCc1ccc(O)c-2c1 ZINC000003847184 194364264 /nfs/dbraw/zinc/36/42/64/194364264.db2.gz QRJPDCZEJMMWQW-OALGXETFSA-N 0 1 451.563 4.885 40 0 JJABMN COc1ccc(C)cc1NS(=O)(=O)c1ccc2c(c1)CCCN2C(=O)c1ccc(C)cc1 ZINC000020766121 195221303 /nfs/dbraw/zinc/22/13/03/195221303.db2.gz RZFCNMLGVJQCHE-UHFFFAOYSA-N 0 1 450.560 4.706 40 0 JJABMN COc1ccc(OC)c(NS(=O)(=O)c2ccc3c(c2)CCCN3C(=O)c2ccc(Cl)cc2)c1 ZINC000020766505 195221769 /nfs/dbraw/zinc/22/17/69/195221769.db2.gz GZYZOUHTWZYURI-UHFFFAOYSA-N 0 1 486.977 4.751 40 0 JJABMN COc1ccc(-c2nn(-c3ccccc3)c3[nH]c(=O)c(CNCc4ccc(F)cc4)cc23)cc1 ZINC000057720857 195358278 /nfs/dbraw/zinc/35/82/78/195358278.db2.gz VBMSGVZTYGLUOB-UHFFFAOYSA-N 0 1 454.505 4.818 40 0 JJABMN COc1ccc(-c2nn(-c3ccccc3)c3[nH]c(=O)c(CNCc4cccs4)cc23)cc1OC ZINC000057721042 195358381 /nfs/dbraw/zinc/35/83/81/195358381.db2.gz JRZCWRRYRYWPFG-UHFFFAOYSA-N 0 1 472.570 4.749 40 0 JJABMN Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3OCc3ccccc3)cc2)n1 ZINC000022514234 524592149 /nfs/dbraw/zinc/59/21/49/524592149.db2.gz NQGFUPADPTZSIR-UHFFFAOYSA-N 0 1 488.569 4.726 40 0 JJABMN COc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@H](C)Oc3cccc(Cl)c3)cc2)c(OC)c1 ZINC000022521630 524691318 /nfs/dbraw/zinc/69/13/18/524691318.db2.gz QDJRBCFYIFRTAH-HNNXBMFYSA-N 0 1 490.965 4.564 40 0 JJABMN COc1ccc(S[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)ccc3OC)cc2)cc1 ZINC000020492756 525109406 /nfs/dbraw/zinc/10/94/06/525109406.db2.gz JMEJXUIPXQZMPF-KRWDZBQOSA-N 0 1 486.615 4.932 40 0 JJABMN Cc1ccc(S(=O)(=O)[N-]c2ccc(C(=O)NCc3ccc(C[NH+]4CCCC4)cc3)cc2C)cc1 ZINC000044872079 525601529 /nfs/dbraw/zinc/60/15/29/525601529.db2.gz DZDNEDYTFWYORD-UHFFFAOYSA-N 0 1 477.630 4.630 40 0 JJABMN Cc1ccc(S(=O)(=O)[N-]c2ccc(Cl)c(C(=O)NCc3ccc(C[NH+]4CCCC4)cc3)c2)cc1 ZINC000044872786 525604417 /nfs/dbraw/zinc/60/44/17/525604417.db2.gz PCTOSPHPBKUWJC-UHFFFAOYSA-N 0 1 498.048 4.975 40 0 JJABMN Cc1ccc(S(=O)(=O)[N-]c2cccc(C(=O)NCc3ccccc3C[NH+]3CCCCC3)c2)cc1 ZINC000016781334 525611414 /nfs/dbraw/zinc/61/14/14/525611414.db2.gz LTAFKZFSJLYZOJ-UHFFFAOYSA-N 0 1 477.630 4.712 40 0 JJABMN Cc1ccc(S(=O)(=O)c2ccc(Cl)cc2)cc1S(=O)(=O)Nc1cnc2ccccc2c1 ZINC000000832273 553790778 /nfs/dbraw/zinc/79/07/78/553790778.db2.gz NMGKMOBGRSBUHM-UHFFFAOYSA-N 0 1 472.975 4.830 40 0 JJABMN COc1ccc(Cl)cc1NC(=O)CSc1nc(-c2cccc(Br)c2)n[nH]1 ZINC000000852492 553798816 /nfs/dbraw/zinc/79/88/16/553798816.db2.gz ONFJJHSWKMJESN-UHFFFAOYSA-N 0 1 453.749 4.627 40 0 JJABMN CC(C)CCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)c1ccc(CN2CCCCC2)o1 ZINC000006552197 554551218 /nfs/dbraw/zinc/55/12/18/554551218.db2.gz SDEKEKLLLPTMQY-HXUWFJFHSA-N 0 1 457.590 4.598 40 0 JJABMN CC(C)(C)C(=O)[C@H]1[C@@H]2C(=O)N(c3cccc4ccccc43)C(=O)[C@@H]2[C@H]2c3ccccc3C=CN12 ZINC000008970103 554843560 /nfs/dbraw/zinc/84/35/60/554843560.db2.gz KXPQUHHNPNEABT-ZYQDXHPFSA-N 0 1 450.538 4.970 40 0 JJABMN COc1ccc(-c2nnc(NC(=O)c3ccccc3NS(=O)(=O)c3ccc(C)cc3)s2)cc1 ZINC000009062339 554879767 /nfs/dbraw/zinc/87/97/67/554879767.db2.gz VKMGSNPSQUHMTB-UHFFFAOYSA-N 0 1 480.571 4.575 40 0 JJABMN O=C(NCc1ccco1)c1ccccc1NC(=O)C1CCN(Cc2ccccc2Cl)CC1 ZINC000009063227 554880716 /nfs/dbraw/zinc/88/07/16/554880716.db2.gz HQQDBJCPLMMGMK-UHFFFAOYSA-N 0 1 451.954 4.714 40 0 JJABMN O=C(Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)C1CCN(Cc2ccccc2Cl)CC1 ZINC000009063250 554880971 /nfs/dbraw/zinc/88/09/71/554880971.db2.gz BYFDXFYXPIHQKL-UHFFFAOYSA-N 0 1 490.069 4.755 40 0 JJABMN O=C(Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)C1CCN(Cc2cccc(Cl)c2)CC1 ZINC000009063346 554881126 /nfs/dbraw/zinc/88/11/26/554881126.db2.gz AVPUUGRJUJWRDX-UHFFFAOYSA-N 0 1 490.069 4.755 40 0 JJABMN COc1cccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@@H](c4cccc5ccccc54)[C@@H]3C2=O)c1 ZINC000009075590 554886748 /nfs/dbraw/zinc/88/67/48/554886748.db2.gz NXNRZMZYTUWXGY-GSDHBNRESA-N 0 1 450.494 4.900 40 0 JJABMN CCc1ccc2[nH]c(=O)c(CN([C@H](c3nnnn3Cc3ccco3)C(C)C)C3CCCC3)cc2c1 ZINC000013498478 555421047 /nfs/dbraw/zinc/42/10/47/555421047.db2.gz STQQALNZTGQXJN-VWLOTQADSA-N 0 1 474.609 4.860 40 0 JJABMN CCC[C@H](c1nnnn1Cc1ccco1)N(Cc1cc2ccc(C)cc2[nH]c1=O)C1CCCC1 ZINC000013499327 555430435 /nfs/dbraw/zinc/43/04/35/555430435.db2.gz ILKXFFDDIQXEOY-XMMPIXPASA-N 0 1 460.582 4.750 40 0 JJABMN CCC[C@@H](c1nnnn1C[C@@H]1CCCO1)N(Cc1cc2cc(C)cc(C)c2[nH]c1=O)C1CCCCC1 ZINC000013500086 555436327 /nfs/dbraw/zinc/43/63/27/555436327.db2.gz LVAFIIPZXZDWJY-DQEYMECFSA-N 0 1 492.668 4.987 40 0 JJABMN CCC[C@H](c1nnnn1C[C@@H]1CCCO1)N(Cc1cc2cccc(C)c2[nH]c1=O)C1CCCCC1 ZINC000013500123 555436739 /nfs/dbraw/zinc/43/67/39/555436739.db2.gz JIYSWNSIUPXFNL-BJKOFHAPSA-N 0 1 478.641 4.678 40 0 JJABMN CCC[C@H](c1nnnn1C(C)(C)CC)N(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C1CCCC1 ZINC000013500193 555437678 /nfs/dbraw/zinc/43/76/78/555437678.db2.gz PEMVRRGHPREMMR-OAQYLSRUSA-N 0 1 480.613 4.674 40 0 JJABMN CC(=O)c1c2nn(-c3nc4ccccc4s3)c(=O)c-2c(C)n(CCc2c[nH]c3ccccc23)c1O ZINC000019894171 555531889 /nfs/dbraw/zinc/53/18/89/555531889.db2.gz LYTYMRZHRYVEBG-UHFFFAOYSA-N 0 1 483.553 4.689 40 0 JJABMN O=C(CSc1nc(-c2ccc(Br)cc2)n[nH]1)Nc1ccccc1Br ZINC000019927866 555542846 /nfs/dbraw/zinc/54/28/46/555542846.db2.gz VPPRHPVEDWIBOC-UHFFFAOYSA-N 0 1 468.174 4.728 40 0 JJABMN Cc1nccn1-c1ccc(CNC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccc(C)cc3)c2)cc1 ZINC000019931604 555549091 /nfs/dbraw/zinc/54/90/91/555549091.db2.gz XJNXOISSCOVXMV-UHFFFAOYSA-N 0 1 495.004 4.873 40 0 JJABMN Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)[C@@H](C)Sc3ccc(Cl)cc3)cc2)n1 ZINC000019934612 555551963 /nfs/dbraw/zinc/55/19/63/555551963.db2.gz BAOAUUWRNWQASG-OAHLLOKOSA-N 0 1 477.011 4.667 40 0 JJABMN CC[C@@H](Oc1cc(C)ccc1C)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(OC)cc2OC)cc1 ZINC000020040567 555613418 /nfs/dbraw/zinc/61/34/18/555613418.db2.gz LBRMNKQLSJVLBN-HSZRJFAPSA-N 0 1 498.601 4.918 40 0 JJABMN COC(=O)c1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccc(C)cc3C)c2)cc1 ZINC000014154417 555711592 /nfs/dbraw/zinc/71/15/92/555711592.db2.gz ZXGKKXTZYNZWKR-UHFFFAOYSA-N 0 1 472.950 4.797 40 0 JJABMN COc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(F)cc3)c(F)c2)c(OC)cc1Cl ZINC000014292038 555793656 /nfs/dbraw/zinc/79/36/56/555793656.db2.gz HVXVTRSZGDLPPD-UHFFFAOYSA-N 0 1 482.892 4.689 40 0 JJABMN CC[C@@H](Oc1ccc(OC)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2cc(C)ccc2OC)cc1 ZINC000014396314 555801884 /nfs/dbraw/zinc/80/18/84/555801884.db2.gz PWWIJVRGSMDJBN-HSZRJFAPSA-N 0 1 484.574 4.609 40 0 JJABMN COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)[C@@H](C)Oc2ccc(Cl)cc2)cc1 ZINC000014396939 555802508 /nfs/dbraw/zinc/80/25/08/555802508.db2.gz KWJCPDFIIUHLHK-MRXNPFEDSA-N 0 1 474.966 4.864 40 0 JJABMN COc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@@H](C)Oc3ccc(Cl)cc3)cc2)c(OC)c1 ZINC000014399071 555804586 /nfs/dbraw/zinc/80/45/86/555804586.db2.gz XJDBFGBPYWJHST-OAHLLOKOSA-N 0 1 490.965 4.564 40 0 JJABMN COc1ccc(NC(=O)N2Cc3[nH]cnc3C[C@H]2c2nc(-c3ccc4ccccc4c3)no2)cc1 ZINC000015675944 555935323 /nfs/dbraw/zinc/93/53/23/555935323.db2.gz UEHZFGKWOVANIR-QHCPKHFHSA-N 0 1 466.501 4.953 40 0 biogenic,in-vitro JJABMN CSc1ccccc1NS(=O)(=O)c1ccc(SC)c(C(=O)N2CCC(C)CC2)c1 ZINC000026119122 556248189 /nfs/dbraw/zinc/24/81/89/556248189.db2.gz ICNJCXVBSXAHQQ-UHFFFAOYSA-N 0 1 450.651 4.803 40 0 JJABMN COc1cc(NS(=O)(=O)c2ccc(SC)c(C(=O)N3CCCCCC3)c2)c(OC)cc1Cl ZINC000026120738 556249197 /nfs/dbraw/zinc/24/91/97/556249197.db2.gz RVUIWDLVOXJJFM-UHFFFAOYSA-N 0 1 499.054 4.896 40 0 JJABMN O[C@@H](COc1ccc2cc(Br)ccc2c1)CN1CCN(c2cccc(Cl)c2)CC1 ZINC000026571209 556257016 /nfs/dbraw/zinc/25/70/16/556257016.db2.gz ZXQFMGJQJBZVFR-JOCHJYFZSA-N 0 1 475.814 4.818 40 0 JJABMN CC[C@@H](c1nnnn1C1CCCC1)N(Cc1cc2ccc(OC)cc2[nH]c1=O)C1CCCCC1 ZINC000013064254 556261861 /nfs/dbraw/zinc/26/18/61/556261861.db2.gz WXBSXDNNHKAUPY-DEOSSOPVSA-N 0 1 464.614 4.924 40 0 JJABMN COc1ccc(OC[C@H](O)CN2CCN(c3cccc(C(F)(F)F)c3)CC2)c(C(C)(C)C)c1 ZINC000026780797 556262539 /nfs/dbraw/zinc/26/25/39/556262539.db2.gz ANCGNJGHNYLHEC-HXUWFJFHSA-N 0 1 466.544 4.573 40 0 JJABMN O=C(Nc1cccc2c1O[C@H](c1nn[nH]n1)CC2=O)c1ccc(OCCCCc2ccccc2)cc1 ZINC000027645782 556301679 /nfs/dbraw/zinc/30/16/79/556301679.db2.gz WTACCGLFWIXCML-DEOSSOPVSA-N 0 1 483.528 4.560 40 0 JJABMN COc1ccc(Cl)cc1NS(=O)(=O)c1ccc2c(c1)C[C@@H](C)N2C(=O)c1ccccc1 ZINC000028207012 556317706 /nfs/dbraw/zinc/31/77/06/556317706.db2.gz KGVRCKOHBOJSGS-OAHLLOKOSA-N 0 1 456.951 4.741 40 0 JJABMN COC(=O)COc1ccc(S(=O)(=O)Nc2cc(Cl)ccc2Oc2ccccc2)cc1C 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O=C(CSCc1c(F)cccc1Cl)Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1 ZINC000044845849 527021487 /nfs/dbraw/zinc/02/14/87/527021487.db2.gz WNQVVMSBBIGJBG-UHFFFAOYSA-N 0 1 465.959 4.547 40 0 JJABMN O=C(CSCc1ccc(Br)cc1)Nc1ccc(S(=O)(=O)Nc2cccnc2)cc1 ZINC000020455781 527023724 /nfs/dbraw/zinc/02/37/24/527023724.db2.gz GAAIJAWEZRZQOD-UHFFFAOYSA-N 0 1 492.420 4.517 40 0 JJABMN COc1ccc(N2C(=O)[C@H]3[C@H](ON(c4ccccc4)[C@@H]3c3cccc4ccccc43)C2=O)cc1 ZINC000008768450 554669170 /nfs/dbraw/zinc/66/91/70/554669170.db2.gz JUSZSBMTAKZIPZ-CYXNTTPDSA-N 0 1 450.494 4.900 40 0 JJABMN O=C(Nc1ccc(I)cc1)C1CCN(Cc2ccc(Cl)cc2)CC1 ZINC000009063384 554881027 /nfs/dbraw/zinc/88/10/27/554881027.db2.gz VYBBESOPKQZBPY-UHFFFAOYSA-N 0 1 454.739 4.795 40 0 JJABMN CC(=O)[C@H]1C(=C(O)c2ccccc2)[C@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3cc(Cl)ccc3N12 ZINC000009111281 554898568 /nfs/dbraw/zinc/89/85/68/554898568.db2.gz IANPEITYHOBCRU-YKKMPQLRSA-N 0 1 468.940 4.902 40 0 JJABMN CCOc1ccc2[nH]c(=O)c(CN([C@@H](CC)c3nnnn3C(C)(C)C)C3CCCCC3)cc2c1 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/nfs/dbraw/zinc/61/97/06/555619706.db2.gz AIBHKCYLLCQTEJ-VJBWXMMDSA-N 0 1 493.357 4.817 40 0 JJABMN O=C(CSCc1c(F)cccc1Cl)Nc1ccc(S(=O)(=O)Nc2cccnc2)cc1 ZINC000020107959 555642620 /nfs/dbraw/zinc/64/26/20/555642620.db2.gz HMBHNHAUGKCKHU-UHFFFAOYSA-N 0 1 465.959 4.547 40 0 JJABMN COc1ccc([C@H](C)NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccccc3C)c2)cc1 ZINC000020112694 555650259 /nfs/dbraw/zinc/65/02/59/555650259.db2.gz PBIRZVFUWZNGAH-INIZCTEOSA-N 0 1 458.967 4.949 40 0 JJABMN Cc1cc(C)cc(NS(=O)(=O)c2cc(C(=O)N3CCN(Cc4ccccc4)CC3)ccc2Cl)c1 ZINC000014154239 555711264 /nfs/dbraw/zinc/71/12/64/555711264.db2.gz WFVSDAXYGWGYAQ-UHFFFAOYSA-N 0 1 498.048 4.716 40 0 JJABMN O=C(Nc1ccc(I)cc1)c1ccc(CN2CCN(c3ccccc3)CC2)cc1 ZINC000020241764 555737293 /nfs/dbraw/zinc/73/72/93/555737293.db2.gz LEAMXQZTPZAFDG-UHFFFAOYSA-N 0 1 497.380 4.866 40 0 JJABMN CCOC(=O)c1c(NC(=O)c2ccccc2NS(=O)(=O)c2ccccc2)sc2c1CCCC2 ZINC000020569454 555823201 /nfs/dbraw/zinc/82/32/01/555823201.db2.gz AYOVBVIPRYIRGT-UHFFFAOYSA-N 0 1 484.599 4.857 40 0 JJABMN O=c1cccc2n1C[C@H]1C[C@@H]2CN(CCOc2ccc3c(=O)c(-c4ccc(Cl)cc4)coc3c2)C1 ZINC000011866408 555842140 /nfs/dbraw/zinc/84/21/40/555842140.db2.gz AWYIGLQVLDWNAP-AZUAARDMSA-N 0 1 488.971 4.773 40 0 JJABMN Cc1cc(Cl)ccc1OC[C@@H](O)CN1CCN(C(c2ccccc2)c2ccccc2)CC1 ZINC000026781403 556262381 /nfs/dbraw/zinc/26/23/81/556262381.db2.gz DJOMZEVTKDNUNW-VWLOTQADSA-N 0 1 451.010 4.795 40 0 JJABMN Cc1ccc(OC[C@H](O)CN2CCN(c3cccc(C(F)(F)F)c3)CC2)c(C(C)(C)C)c1 ZINC000026780801 556262426 /nfs/dbraw/zinc/26/24/26/556262426.db2.gz UUTRQJFXIJFZDX-OAQYLSRUSA-N 0 1 450.545 4.873 40 0 JJABMN COc1ccc([C@H](C)NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccccc3C)c2)cc1OC ZINC000030851402 556377506 /nfs/dbraw/zinc/37/75/06/556377506.db2.gz BRKLLWMZNDXPIN-INIZCTEOSA-N 0 1 488.993 4.957 40 0 JJABMN O=C(Nc1ccc(S(=O)(=O)[N-]c2cccnc2)cc1)c1ccc(C[N@H+]2CCc3ccccc3C2)cc1 ZINC000030865592 556383089 /nfs/dbraw/zinc/38/30/89/556383089.db2.gz MISHSGLAZMXHJY-UHFFFAOYSA-N 0 1 498.608 4.693 40 0 JJABMN O=C(COc1ccccc1C=C1C(=O)NC(=S)N(c2ccccc2)C1=O)Nc1ccc(F)cc1 ZINC000033306066 569622536 /nfs/dbraw/zinc/62/25/36/569622536.db2.gz VYKVYSCNVNVBOK-ZHZULCJRSA-N 0 1 475.501 4.515 40 0 JJABMN C=CCOc1c(Br)cc(C=C2C(=O)NC(=O)N(Cc3ccco3)C2=O)cc1OCC ZINC000033773767 569634252 /nfs/dbraw/zinc/63/42/52/569634252.db2.gz JRZKPNDNQIUESO-OQLLNIDSSA-N 0 1 475.295 4.508 40 0 JJABMN CCOC(=O)c1ccccc1NC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2cccc(C)c2)c1 ZINC000033786855 569634983 /nfs/dbraw/zinc/63/49/83/569634983.db2.gz GBICCJKMBHTRIQ-UHFFFAOYSA-N 0 1 472.950 4.878 40 0 JJABMN CCC[C@H](c1nnnn1C[C@H]1CCCO1)N(Cc1cc2cc(C)cc(C)c2[nH]c1=O)C1CCCC1 ZINC000033937298 569638790 /nfs/dbraw/zinc/63/87/90/569638790.db2.gz JAXYRMNIPTUFFH-DNQXCXABSA-N 0 1 478.641 4.596 40 0 JJABMN C[C@@H]1C[C@@H](OC[C@H](O)CN2CCN(C(c3ccccc3)c3ccccc3)CC2)CC(C)(C)C1 ZINC000035031527 569673930 /nfs/dbraw/zinc/67/39/30/569673930.db2.gz JPFWSRHZVJYIOU-XSBVVTFOSA-N 0 1 450.667 4.986 40 0 JJABMN O=c1c2c(nc3cc([C@H]4CCC[N@H+](Cc5ccc(F)cc5)C4)[n-]n31)CCN(Cc1ccc(F)cc1)C2 ZINC000100493037 569762202 /nfs/dbraw/zinc/76/22/02/569762202.db2.gz MKFMRDOLZREZKX-NRFANRHFSA-N 0 1 489.570 4.651 40 0 JJABMN O=c1c2c(nc3cc([C@H]4CCC[N@@H+](Cc5ccc(F)cc5)C4)[n-]n31)CCN(Cc1ccc(F)cc1)C2 ZINC000100493037 569762203 /nfs/dbraw/zinc/76/22/03/569762203.db2.gz MKFMRDOLZREZKX-NRFANRHFSA-N 0 1 489.570 4.651 40 0 JJABMN Cc1ccccc1C[NH+]1CCc2nc3cc([C@H]4CCC[N@H+](Cc5ccccc5C)C4)[n-]n3c(=O)c2C1 ZINC000100493048 569762244 /nfs/dbraw/zinc/76/22/44/569762244.db2.gz SVFLYGUEHUXGJZ-VWLOTQADSA-N 0 1 481.644 4.990 40 0 JJABMN Cc1ccccc1C[NH+]1CCC[C@H](c2cc3nc4c(c(=O)n3[n-]2)C[N@H+](Cc2ccccc2C)CC4)C1 ZINC000100493048 569762245 /nfs/dbraw/zinc/76/22/45/569762245.db2.gz SVFLYGUEHUXGJZ-VWLOTQADSA-N 0 1 481.644 4.990 40 0 JJABMN Cc1ccc([C@H]2[C@H]3C(=O)N(c4ccc(Br)cc4)C(=O)[C@H]3ON2c2ccccc2)cc1 ZINC000100923780 569775991 /nfs/dbraw/zinc/77/59/91/569775991.db2.gz FPNWRGDFUMDEGI-FSSWDIPSSA-N 0 1 463.331 4.809 40 0 JJABMN CC[C@@H](Oc1cc(C)ccc1C)C(=O)Nc1ccc(S(=O)(=O)Nc2cc(OC)ccc2OC)cc1 ZINC000038772130 569807610 /nfs/dbraw/zinc/80/76/10/569807610.db2.gz XGSRHQGWDYLQBB-HSZRJFAPSA-N 0 1 498.601 4.918 40 0 JJABMN O=C([C@@H]1CCCN(Cc2ccc(Cl)cc2Cl)C1)N1CCN(c2ccccc2F)CC1 ZINC000038851330 569808908 /nfs/dbraw/zinc/80/89/08/569808908.db2.gz UAZDTWMVCDQGBU-GOSISDBHSA-N 0 1 450.385 4.693 40 0 JJABMN O=C(NCc1cccnc1)c1ccccc1NC(=O)C1CCN(Cc2ccc(Cl)cc2)CC1 ZINC000039747780 569811234 /nfs/dbraw/zinc/81/12/34/569811234.db2.gz BIWDGAQEBAJWEG-UHFFFAOYSA-N 0 1 462.981 4.516 40 0 JJABMN COc1ccc([C@H]2c3c(O)n(-c4ccc(C)cc4)c(O)c3ON2c2ccc(Cl)cc2)c(OC)c1 ZINC000136119117 569864564 /nfs/dbraw/zinc/86/45/64/569864564.db2.gz OVBRODNAMZDVAL-KMDXXIMOSA-N 0 1 478.932 4.717 40 0 JJABMN CCc1ccccc1O[C@H](C)C(=O)Nc1ccc(S(=O)(=O)Nc2cc(C)ccc2OC)cc1 ZINC000216403668 569878674 /nfs/dbraw/zinc/87/86/74/569878674.db2.gz VBGGWXQIWYRMLE-GOSISDBHSA-N 0 1 468.575 4.773 40 0 JJABMN CC(C)Oc1ccc(CNC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccccc3)c2)cc1 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Cc1cccc([N-]S(=O)(=O)c2ccc(NC(=O)C3CC[NH+](Cc4ccccc4C)CC3)cc2)c1 ZINC000009062938 554880496 /nfs/dbraw/zinc/88/04/96/554880496.db2.gz AAIXJLGRWKHLBK-UHFFFAOYSA-N 0 1 477.630 4.955 40 0 JJABMN Cc1cccc(C[NH+]2CCC(C(=O)Nc3ccc(S(=O)(=O)[N-]c4cccc(C)c4)cc3)CC2)c1 ZINC000009063051 554880709 /nfs/dbraw/zinc/88/07/09/554880709.db2.gz FLZIESZIEBKSMO-UHFFFAOYSA-N 0 1 477.630 4.955 40 0 JJABMN CCc1ccc2[nH]c(=O)c(CN([C@@H](c3nnnn3Cc3ccco3)C(C)C)C3CCCC3)cc2c1 ZINC000013498479 555421282 /nfs/dbraw/zinc/42/12/82/555421282.db2.gz STQQALNZTGQXJN-RUZDIDTESA-N 0 1 474.609 4.860 40 0 JJABMN CC(C)[C@@H](c1nnnn1C1CCCC1)N(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C1CCCC1 ZINC000013498785 555424875 /nfs/dbraw/zinc/42/48/75/555424875.db2.gz SWLRCSMWWOOXFV-VWLOTQADSA-N 0 1 492.624 4.543 40 0 JJABMN CCC[C@@H](c1nnnn1C[C@@H]1CCCO1)N(Cc1cc2ccc(C)cc2[nH]c1=O)C1CCCCC1 ZINC000013499304 555430327 /nfs/dbraw/zinc/43/03/27/555430327.db2.gz UUVFJJYWKDUWRE-ZCYQVOJMSA-N 0 1 478.641 4.678 40 0 JJABMN Cc1ccc2[nH]c(=O)c(CN([C@H](c3nnnn3Cc3ccco3)C(C)C)C3CCCC3)cc2c1 ZINC000013500637 555442075 /nfs/dbraw/zinc/44/20/75/555442075.db2.gz DUQKXWSMFKLKIL-DEOSSOPVSA-N 0 1 460.582 4.606 40 0 JJABMN COc1ccccc1[C@H]1c2c(O)n(-c3ccc(Br)cc3)c(O)c2ON1c1ccccc1 ZINC000013513802 555484871 /nfs/dbraw/zinc/48/48/71/555484871.db2.gz YWWIZTJUVAVILE-FSSWDIPSSA-N 0 1 479.330 4.509 40 0 JJABMN CCc1ccc(N2C(=O)/C(=C/c3cc(Cl)c(O[C@H](C)CC)c(OC)c3)C(=O)NC2=S)cc1 ZINC000009972839 555572934 /nfs/dbraw/zinc/57/29/34/555572934.db2.gz KZDILWOCNULZEK-XWAFYUISSA-N 0 1 472.994 4.920 40 0 JJABMN CCCOc1ccc([C@H]2[C@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@H]3ON2c2ccccc2)cc1OC ZINC000013788156 555620138 /nfs/dbraw/zinc/62/01/38/555620138.db2.gz HHBJMBDMRPNYGU-ZNZIZOMTSA-N 0 1 472.541 4.844 40 0 JJABMN COC(=O)c1cccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccc(C)c(C)c3)c2)c1 ZINC000010112230 555625053 /nfs/dbraw/zinc/62/50/53/555625053.db2.gz UOFFUOCOSHGFHN-UHFFFAOYSA-N 0 1 472.950 4.797 40 0 JJABMN Cc1cccc(NS(=O)(=O)c2cc(C(=O)NCc3ccccc3-n3ccnc3)ccc2Cl)c1 ZINC000020105818 555639327 /nfs/dbraw/zinc/63/93/27/555639327.db2.gz MNSDQPHOXPYNFR-UHFFFAOYSA-N 0 1 480.977 4.565 40 0 JJABMN CC[C@@H](c1nnnn1C[C@@H]1CCCO1)N(Cc1cc2c(C)cc(C)cc2[nH]c1=O)C1CCCCC1 ZINC000013064863 556263334 /nfs/dbraw/zinc/26/33/34/556263334.db2.gz BPNRXOXVHNOBGE-DHLKQENFSA-N 0 1 478.641 4.596 40 0 JJABMN COc1ccc([C@H]2c3c(O)n(-c4ccc(C)c(Cl)c4)c(O)c3ON2c2ccc(OC)cc2)cc1 ZINC000018099955 556287766 /nfs/dbraw/zinc/28/77/66/556287766.db2.gz WBODFGCOJUDTNL-SGNDLWITSA-N 0 1 478.932 4.717 40 0 JJABMN O=C(Nc1cccc2c1O[C@@H](c1nn[nH]n1)CC2=O)c1ccc(OCCCCc2ccccc2)cc1 ZINC000027645788 556301621 /nfs/dbraw/zinc/30/16/21/556301621.db2.gz WTACCGLFWIXCML-XMMPIXPASA-N 0 1 483.528 4.560 40 0 JJABMN COc1ccccc1CN(C)C(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccc(C)cc2)c1 ZINC000030756209 556373139 /nfs/dbraw/zinc/37/31/39/556373139.db2.gz METXLRZZLDZNPD-UHFFFAOYSA-N 0 1 458.967 4.730 40 0 JJABMN COc1ccc([C@@H](C)NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccccc3C)c2)cc1OC ZINC000030851400 556377490 /nfs/dbraw/zinc/37/74/90/556377490.db2.gz BRKLLWMZNDXPIN-MRXNPFEDSA-N 0 1 488.993 4.957 40 0 JJABMN Cc1ccc(C(=O)NC(=S)Nc2cc(Br)c(O)c(Br)c2)cc1C ZINC000032116796 556425442 /nfs/dbraw/zinc/42/54/42/556425442.db2.gz DLRGYZUTSMKBQU-UHFFFAOYSA-N 0 1 458.175 4.661 40 0 JJABMN Cn1nc(-c2ccc3ccccc3c2)cc1[C@H]1C[N@H+]2CC[C@H]1C[C@@H]2CNC(=O)c1ccc2c(c1)OCO2 ZINC000008635472 560210295 /nfs/dbraw/zinc/21/02/95/560210295.db2.gz WNTJTMBAJQGXDW-GPUOULLFSA-N 0 1 494.595 4.577 40 0 biogenic,in-vitro JJABMN Cn1nc(-c2ccc3ccccc3c2)cc1[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)c1ccc2c(c1)OCO2 ZINC000008635472 560210296 /nfs/dbraw/zinc/21/02/96/560210296.db2.gz WNTJTMBAJQGXDW-GPUOULLFSA-N 0 1 494.595 4.577 40 0 biogenic,in-vitro JJABMN CCC[C@@H](c1nnnn1C[C@H]1CCCO1)N(Cc1cc2c(C)cc(C)cc2[nH]c1=O)C1CCCCC1 ZINC000033937283 569638913 /nfs/dbraw/zinc/63/89/13/569638913.db2.gz YNCQMVVZCYBUEJ-BVAGGSTKSA-N 0 1 492.668 4.987 40 0 JJABMN O=C(Nc1ccc(S(=O)(=O)[N-]c2cccc(Cl)c2)cc1)c1ccc(C[NH+]2CCCC2)cc1 ZINC000037133316 569781298 /nfs/dbraw/zinc/78/12/98/569781298.db2.gz IQHVOICFUIRMQL-UHFFFAOYSA-N 0 1 469.994 4.989 40 0 JJABMN O=C(Nc1ccc(S(=O)(=O)[N-]c2ccc(Cl)cc2)cc1)C1CC[NH+](Cc2ccccc2)CC1 ZINC000039743093 569811106 /nfs/dbraw/zinc/81/11/06/569811106.db2.gz HHSMPSFWWLSGRC-UHFFFAOYSA-N 0 1 484.021 4.992 40 0 JJABMN Cc1cc(I)ccc1NC(=O)C1CCN(Cc2ccccc2F)CC1 ZINC000039748198 569811251 /nfs/dbraw/zinc/81/12/51/569811251.db2.gz MKQXEYROXURZMB-UHFFFAOYSA-N 0 1 452.311 4.589 40 0 JJABMN Cc1cccc(C[NH+]2CCC(C(=O)Nc3ccc(S(=O)(=O)[N-]c4ccccc4)cc3)CC2)c1 ZINC000039756119 569811496 /nfs/dbraw/zinc/81/14/96/569811496.db2.gz HDVOBSZEVCZYLK-UHFFFAOYSA-N 0 1 463.603 4.647 40 0 JJABMN COC(=O)c1ccc([C@H]2c3c(O)n(-c4ccc(Cl)c(Cl)c4)c(O)c3ON2c2ccccc2)cc1 ZINC000102723637 569817516 /nfs/dbraw/zinc/81/75/16/569817516.db2.gz LAPBPRQUNKXYNB-BHIFYINESA-N 0 1 497.334 4.831 40 0 JJABMN CCCOc1ccc([C@H]2c3c(O)n(-c4ccc(F)cc4)c(O)c3ON2c2ccccc2)cc1OC ZINC000102759148 569821539 /nfs/dbraw/zinc/82/15/39/569821539.db2.gz ROGZTUDBUVLFII-DSNGMDLFSA-N 0 1 476.504 4.674 40 0 JJABMN Cc1ccc(S(=O)(=O)[N-]c2cccc(C(=O)NCc3ccc(C[NH+]4CCCCC4)cc3)c2)cc1 ZINC000044874572 569839713 /nfs/dbraw/zinc/83/97/13/569839713.db2.gz RPDQKWTUIGKAOT-UHFFFAOYSA-N 0 1 477.630 4.712 40 0 JJABMN O=C(c1ccc2c(c1)OCO2)[C@@H]1[C@@H](c2ccc(Cl)cc2)[C@@H]2CCCN2[C@]12C(=O)Nc1ccccc12 ZINC000106021769 569853769 /nfs/dbraw/zinc/85/37/69/569853769.db2.gz GMFSZWFKYGVOPH-WWZJJOFDSA-N 0 1 486.955 4.977 40 0 JJABMN CC[C@H](Oc1cccc(C)c1)C(=O)Nc1ccc(S(=O)(=O)Nc2cc(C)ccc2OC)cc1 ZINC000216259556 569878013 /nfs/dbraw/zinc/87/80/13/569878013.db2.gz VQBCIHXWSCYMHG-QHCPKHFHSA-N 0 1 468.575 4.909 40 0 JJABMN Cc1ccc(C(=O)Nc2nnc(S(=O)(=O)Nc3cc(C(F)(F)F)ccc3Cl)s2)cc1 ZINC000223077019 569898719 /nfs/dbraw/zinc/89/87/19/569898719.db2.gz WUOBOHPNRFNTMQ-UHFFFAOYSA-N 0 1 476.889 4.572 40 0 JJABMN CC(C)COc1ccc(-c2cc(C(=O)NC[C@@H](c3ccccc3Cl)N3CCN(C)CC3)no2)cc1 ZINC000223809944 569924064 /nfs/dbraw/zinc/92/40/64/569924064.db2.gz UOBSTYXBKNERGS-VWLOTQADSA-N 0 1 497.039 4.748 40 0 JJABMN COc1cccc(OCCNC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3cc(C)ccc3C)c2)c1 ZINC000223968120 569928820 /nfs/dbraw/zinc/92/88/20/569928820.db2.gz BBGOWRMYNQELKT-UHFFFAOYSA-N 0 1 488.993 4.575 40 0 JJABMN Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)NCCOCc3ccccc3)ccc2Cl)c1 ZINC000223967962 569928841 /nfs/dbraw/zinc/92/88/41/569928841.db2.gz WLTONVIQXBDBFF-UHFFFAOYSA-N 0 1 472.994 4.704 40 0 JJABMN Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCCOc3ccccc3)ccc2Cl)cc1C ZINC000223969295 569928914 /nfs/dbraw/zinc/92/89/14/569928914.db2.gz ANWSGUCMBVREII-UHFFFAOYSA-N 0 1 458.967 4.566 40 0 JJABMN Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCCOCc3ccccc3)ccc2Cl)cc1C ZINC000223970205 569928937 /nfs/dbraw/zinc/92/89/37/569928937.db2.gz JKAKIJUYHFXMMS-UHFFFAOYSA-N 0 1 472.994 4.704 40 0 JJABMN COc1ccccc1[C@@H](C)NC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2cccc(C)c2)c1 ZINC000224440890 569944662 /nfs/dbraw/zinc/94/46/62/569944662.db2.gz KIHLQUYCROETCW-MRXNPFEDSA-N 0 1 458.967 4.949 40 0 JJABMN Cc1ccc(C)c([N-]S(=O)(=O)c2cc(C(=O)NCc3cccc(C[NH+]4CCCC4)c3)ccc2C)c1 ZINC000224608165 569950552 /nfs/dbraw/zinc/95/05/52/569950552.db2.gz QSRDCJNSBJNHHR-UHFFFAOYSA-N 0 1 491.657 4.938 40 0 JJABMN Cc1ccc(S(=O)(=O)[N-]c2ccc(C(=O)NCc3ccccc3C[NH+]3CCCC3)c(Cl)c2)cc1 ZINC000224786785 569957555 /nfs/dbraw/zinc/95/75/55/569957555.db2.gz YLCLPYBNQIFPDH-UHFFFAOYSA-N 0 1 498.048 4.975 40 0 JJABMN COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)c3ccc(C)cc3Cl)cc2)c1 ZINC000224997128 569968162 /nfs/dbraw/zinc/96/81/62/569968162.db2.gz CRRBLIPUDPFJEY-UHFFFAOYSA-N 0 1 460.939 4.719 40 0 JJABMN COc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)cc3)c(C)c2)c(OC)c1 ZINC000408625388 569980192 /nfs/dbraw/zinc/98/01/92/569980192.db2.gz SKIUWPPPIHUREQ-UHFFFAOYSA-N 0 1 460.939 4.719 40 0 JJABMN Cc1cccc(NS(=O)(=O)c2cc(C(=O)NCC3(c4ccccc4)CCOCC3)ccc2Cl)c1 ZINC000225228545 569984139 /nfs/dbraw/zinc/98/41/39/569984139.db2.gz IFNSWVRUGCAIHI-UHFFFAOYSA-N 0 1 499.032 4.927 40 0 JJABMN Cc1cccc(NS(=O)(=O)c2cc(C(=O)NCCSC3CCCC3)ccc2Cl)c1 ZINC000225260906 569986522 /nfs/dbraw/zinc/98/65/22/569986522.db2.gz JNHDSYBQUNVUBU-UHFFFAOYSA-N 0 1 453.029 4.855 40 0 JJABMN Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCC3(c4ccccc4)CCOCC3)ccc2Cl)cc1 ZINC000225354092 569992476 /nfs/dbraw/zinc/99/24/76/569992476.db2.gz OQNJWXPSYVHZAN-UHFFFAOYSA-N 0 1 499.032 4.927 40 0 JJABMN CC[C@H](Oc1ccccc1OC)C(=O)Nc1ccc(S(=O)(=O)Nc2cc(C)ccc2OC)cc1 ZINC000408680294 570012079 /nfs/dbraw/zinc/01/20/79/570012079.db2.gz QRZBCQJHSHDZDS-NRFANRHFSA-N 0 1 484.574 4.609 40 0 JJABMN CCSc1ccccc1C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(OC)cc2OC)cc1 ZINC000408694386 570016918 /nfs/dbraw/zinc/01/69/18/570016918.db2.gz FIVWAXXNTJPBJX-UHFFFAOYSA-N 0 1 472.588 4.869 40 0 JJABMN CC[C@H](Oc1ccccc1)C(=O)Nc1ccc(S(=O)(=O)Nc2cc(C)ccc2OC)cc1 ZINC000408695131 570017591 /nfs/dbraw/zinc/01/75/91/570017591.db2.gz QHGHWVFSIPEXEV-QFIPXVFZSA-N 0 1 454.548 4.601 40 0 JJABMN COc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@H](C)Oc3cc(C)cc(C)c3)cc2)c(OC)c1 ZINC000408695719 570018026 /nfs/dbraw/zinc/01/80/26/570018026.db2.gz XSFYPTRDBYACIJ-SFHVURJKSA-N 0 1 484.574 4.527 40 0 JJABMN CCOc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(F)(F)F)cc1NC(=O)CC ZINC000408698721 570020090 /nfs/dbraw/zinc/02/00/90/570020090.db2.gz RWWZYRZKTYCYQK-UHFFFAOYSA-N 0 1 450.866 4.907 40 0 JJABMN Cc1cccc(C(=O)Nc2nnc(S(=O)(=O)N[C@H](c3ccccc3)c3ccc(C)cc3C)s2)c1 ZINC000225817804 570023276 /nfs/dbraw/zinc/02/32/76/570023276.db2.gz JBGKGDOCIIAXIQ-JOCHJYFZSA-N 0 1 492.626 4.784 40 0 JJABMN CC(=O)c1ccc(NS(=O)(=O)c2ccc(N3C(=O)c4ccccc4C3=O)c3ccccc32)cc1 ZINC000408721138 570026651 /nfs/dbraw/zinc/02/66/51/570026651.db2.gz DBTSUFCCPFOKML-UHFFFAOYSA-N 0 1 470.506 4.644 40 0 JJABMN CC(C)(C)c1ccc(OCCOC[C@H](O)CN2CCN(Cc3ccccc3)CC2)c(C(C)(C)C)c1 ZINC000226070594 570035636 /nfs/dbraw/zinc/03/56/36/570035636.db2.gz MKADZBWCJPOWIV-AREMUKBSSA-N 0 1 482.709 4.856 40 0 JJABMN CC(C)(C)c1ccc(OCCOC[C@H](O)CN2CCN(c3ccc(F)cc3)CC2)c(C(C)(C)C)c1 ZINC000226070494 570035643 /nfs/dbraw/zinc/03/56/43/570035643.db2.gz BJYZCIMCSFURCK-RUZDIDTESA-N 0 1 486.672 4.999 40 0 JJABMN CCOc1cc(/C=C2/NC(=O)NC2=O)cc(Br)c1OCc1ccc(Cl)c(Cl)c1 ZINC000408917180 570075726 /nfs/dbraw/zinc/07/57/26/570075726.db2.gz OJBHXJQDTRTSJM-VIZOYTHASA-N 0 1 486.149 4.914 40 0 JJABMN O=C([O-])c1sc2ccccc2c1C[C@H]1CCC[N@H+]1CC(=O)Nc1ccc(OC(F)F)cc1 ZINC000257208014 570110246 /nfs/dbraw/zinc/11/02/46/570110246.db2.gz BKHMMJUDUQFODC-OAHLLOKOSA-N 0 1 460.502 4.847 40 0 JJABMN COc1ccccc1-c1cc(C(=O)N2CCC[C@H](c3ncc(Cc4ccc(F)cc4)o3)C2)n[nH]1 ZINC000257216345 570113085 /nfs/dbraw/zinc/11/30/85/570113085.db2.gz CUDQYNSZZSNIRC-SFHVURJKSA-N 0 1 460.509 4.823 40 0 JJABMN CC[C@H](C(=O)N1CCCC[C@H]2C[N@@H+](Cc3ccc(N4CCCC4=O)cc3)C[C@H]21)c1ccccc1 ZINC000257235011 570118563 /nfs/dbraw/zinc/11/85/63/570118563.db2.gz GVZNHMQQELSIAA-DOEKTCAHSA-N 0 1 459.634 4.820 40 0 JJABMN COc1ccc(Cc2cnc([C@H]3CCCN(C(=O)c4cc(-c5ccccc5OC)[nH]n4)C3)o2)cc1 ZINC000257241664 570120685 /nfs/dbraw/zinc/12/06/85/570120685.db2.gz HYZZGIUWXCMBJM-IBGZPJMESA-N 0 1 472.545 4.693 40 0 JJABMN O=C(c1cccc(NCc2cccnc2)c1)N1CCC[C@H]1c1nnc(Cc2ccc(F)cc2)[nH]1 ZINC000257243920 570121180 /nfs/dbraw/zinc/12/11/80/570121180.db2.gz IJDAUKCNOGSCHG-QHCPKHFHSA-N 0 1 456.525 4.519 40 0 JJABMN O=C(c1cccc(NCc2cccnc2)c1)N1CCC[C@H]1c1n[nH]c(Cc2ccc(F)cc2)n1 ZINC000257243920 570121181 /nfs/dbraw/zinc/12/11/81/570121181.db2.gz IJDAUKCNOGSCHG-QHCPKHFHSA-N 0 1 456.525 4.519 40 0 JJABMN CC1(C)Oc2ccc(Cl)cc2[C@H]2O[C@H]3CC[N@@H+](Cc4ccccc4OCC(=O)[O-])C[C@@H]3C[C@@H]21 ZINC000257272333 570130378 /nfs/dbraw/zinc/13/03/78/570130378.db2.gz NCAQVEVBQGDPJY-OHQXTMKLSA-N 0 1 471.981 4.943 40 0 JJABMN O=C1CCC[C@]2(CN(Cc3ccccc3OCc3ccccn3)C[C@H]2c2ccc(F)c(F)c2)N1 ZINC000257295593 570137018 /nfs/dbraw/zinc/13/70/18/570137018.db2.gz QZBBYCRNKKHLQX-WXVAWEFUSA-N 0 1 463.528 4.577 40 0 JJABMN C[C@]12C[C@@H](Cc3ccccc3)N(CC(=O)Nc3ccc(Oc4cccnc4)cc3)[C@H]1CCCC(=O)N2 ZINC000257304281 570139589 /nfs/dbraw/zinc/13/95/89/570139589.db2.gz SKWJJJWDYNSUDT-IXLXJOPFSA-N 0 1 484.600 4.557 40 0 JJABMN COc1ccc(-c2cc(C(=O)N3CCC[C@H](c4ncc(Cc5ccccc5)o4)C3)n[nH]2)c(OC)c1 ZINC000257318918 570144052 /nfs/dbraw/zinc/14/40/52/570144052.db2.gz VPYRXRWNJVAYPS-IBGZPJMESA-N 0 1 472.545 4.693 40 0 JJABMN O=C(C1CCN(Cc2ccccn2)CC1)N1CCC[C@@H]1c1ccnc(-c2cccc(Cl)c2)n1 ZINC000257329819 570147592 /nfs/dbraw/zinc/14/75/92/570147592.db2.gz XLQZQLPSESQWAS-XMMPIXPASA-N 0 1 461.997 4.768 40 0 JJABMN CCOC(=O)c1c2c(sc1NC(=O)CSc1nc(-c3ccccc3OCC)n[nH]1)CCCC2 ZINC000408527468 570186433 /nfs/dbraw/zinc/18/64/33/570186433.db2.gz OAFAYRRAHZPQLZ-UHFFFAOYSA-N 0 1 486.619 4.718 40 0 JJABMN COc1ccc(S(=O)(=O)Nc2cc(C)ccc2OC)cc1NC(=O)c1cccc(Cl)c1 ZINC000408558355 570199003 /nfs/dbraw/zinc/19/90/03/570199003.db2.gz QSVGFXRSLJJWJD-UHFFFAOYSA-N 0 1 460.939 4.719 40 0 JJABMN CCOc1ccc(S(=O)(=O)Nc2ccccc2OC)cc1NC(=O)c1cccc(Cl)c1 ZINC000408561293 570200902 /nfs/dbraw/zinc/20/09/02/570200902.db2.gz RWXKVETZIGCNQS-UHFFFAOYSA-N 0 1 460.939 4.800 40 0 JJABMN CCOc1ccccc1NS(=O)(=O)c1ccc(OCC)c(NC(=O)c2ccccc2F)c1 ZINC000408562368 570201729 /nfs/dbraw/zinc/20/17/29/570201729.db2.gz ZIXLWSBWJKMIKK-UHFFFAOYSA-N 0 1 458.511 4.676 40 0 JJABMN O=C(CN1CCC(n2nnc3cc(C(F)(F)F)ccc32)CC1)Nc1cccc2ccccc21 ZINC000001380608 194113216 /nfs/dbraw/zinc/11/32/16/194113216.db2.gz VCKUYJZMWCPGEV-UHFFFAOYSA-N 0 1 453.468 4.879 40 0 JJABMN O=C(NC1CCCCC1)[C@H]1C[N@H+]2CC[C@@H]1C[C@@H]2Cn1cc(-c2ccc(-c3ccccc3)cc2)nn1 ZINC000012602700 195047850 /nfs/dbraw/zinc/04/78/50/195047850.db2.gz YENTYZMZYRJAJS-IEUSDUHPSA-N 0 1 469.633 4.771 40 0 biogenic,in-vitro JJABMN O=C(CSc1nc2ccc(Br)cc2[nH]1)Nc1ccc(I)cc1 ZINC000020765284 195220635 /nfs/dbraw/zinc/22/06/35/195220635.db2.gz LSRDZFHMMWASMI-UHFFFAOYSA-N 0 1 488.148 4.661 40 0 JJABMN COc1ccc(C)cc1NS(=O)(=O)c1ccc2c(c1)CCCN2C(=O)c1ccc(F)cc1 ZINC000020766876 195222598 /nfs/dbraw/zinc/22/25/98/195222598.db2.gz FKCPVRVVGOWNLS-UHFFFAOYSA-N 0 1 454.523 4.537 40 0 JJABMN CCOc1ccccc1CNC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2C)c1 ZINC000044902193 521500181 /nfs/dbraw/zinc/50/01/81/521500181.db2.gz TVVDSCYQMPRRCD-UHFFFAOYSA-N 0 1 458.967 4.778 40 0 JJABMN CC[C@H](Oc1cccc(C)c1)C(=O)Nc1ccc(S(=O)(=O)Nc2cc(OC)ccc2OC)cc1 ZINC000020487177 522881489 /nfs/dbraw/zinc/88/14/89/522881489.db2.gz OXKLZKLSMUBCOV-QHCPKHFHSA-N 0 1 484.574 4.609 40 0 JJABMN COc1cc([C@@H]2c3cc4c(cc3O[C@]3(N5CCCC5)CCCC[C@H]23)OCO4)cc(OC)c1OC ZINC000005554772 522937359 /nfs/dbraw/zinc/93/73/59/522937359.db2.gz SSOQBRHYFGXMIT-DSSGHVNRSA-N 0 1 467.562 4.948 40 0 JJABMN COc1cc([C@@H]2c3cc4c(cc3O[C@@]3(N5CCCC5)CCCC[C@H]23)OCO4)cc(OC)c1OC ZINC000005554768 522938404 /nfs/dbraw/zinc/93/84/04/522938404.db2.gz SSOQBRHYFGXMIT-JRLVAEJTSA-N 0 1 467.562 4.948 40 0 JJABMN COc1cc([C@H]2c3cc4c(cc3O[C@@]3(N5CCCC5)CCCC[C@H]23)OCO4)cc(OC)c1OC ZINC000005554769 522970599 /nfs/dbraw/zinc/97/05/99/522970599.db2.gz SSOQBRHYFGXMIT-KAZGAHJFSA-N 0 1 467.562 4.948 40 0 JJABMN COc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@@H](C)Oc3cccc(C)c3C)cc2)c(OC)c1 ZINC000020489070 524691739 /nfs/dbraw/zinc/69/17/39/524691739.db2.gz XDLBDQWYMRYCKV-GOSISDBHSA-N 0 1 484.574 4.527 40 0 JJABMN Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)NCc3ccc(C[NH+]4CCCC4)cc3)ccc2C)cc1 ZINC000044871716 525295706 /nfs/dbraw/zinc/29/57/06/525295706.db2.gz BOCGUTVORIFNKH-UHFFFAOYSA-N 0 1 477.630 4.630 40 0 JJABMN Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)c3cc4c(ccc5ccccc45)o3)cc2)n1 ZINC000020461925 525698088 /nfs/dbraw/zinc/69/80/88/525698088.db2.gz SOOJYUHZVDYTPA-UHFFFAOYSA-N 0 1 458.499 4.738 40 0 JJABMN O=C(C1CCN(Cc2ccccc2Cl)CC1)N1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000009063261 554881102 /nfs/dbraw/zinc/88/11/02/554881102.db2.gz CYPBJHFLQSGAIM-UHFFFAOYSA-N 0 1 465.947 4.920 40 0 JJABMN COc1cccc(N2C(=O)[C@H]3[C@H](ON(c4ccccc4)[C@@H]3c3cccc4ccccc43)C2=O)c1 ZINC000009075592 554886708 /nfs/dbraw/zinc/88/67/08/554886708.db2.gz NXNRZMZYTUWXGY-CYXNTTPDSA-N 0 1 450.494 4.900 40 0 JJABMN Cc1ccc2c(c1)C=C[C@H]1N2[C@H](C(=O)C(C)(C)C)C(=C(O)c2ccccn2)[C@]12C(=O)Nc1ccccc12 ZINC000009089999 554890950 /nfs/dbraw/zinc/89/09/50/554890950.db2.gz ZFCHLXCDLKDYCG-ZGQJUUMOSA-N 0 1 491.591 4.978 40 0 JJABMN CCC[C@H](c1nnnn1C1CCCC1)N(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C1CCCC1 ZINC000013499397 555431236 /nfs/dbraw/zinc/43/12/36/555431236.db2.gz OHQUNEHJEUKEDR-HSZRJFAPSA-N 0 1 492.624 4.687 40 0 JJABMN CCC[C@@H](c1nnnn1C[C@@H]1CCCO1)N(Cc1cc2cc(C)c(C)cc2[nH]c1=O)C1CCCC1 ZINC000013499486 555432177 /nfs/dbraw/zinc/43/21/77/555432177.db2.gz MWXRTWVZRPSMNC-ZCYQVOJMSA-N 0 1 478.641 4.596 40 0 JJABMN CCC(C)(C)n1nnnc1[C@@H](C(C)C)N(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C1CCCCC1 ZINC000013500694 555442909 /nfs/dbraw/zinc/44/29/09/555442909.db2.gz LGMQIZHXSIKZMV-XMMPIXPASA-N 0 1 494.640 4.920 40 0 JJABMN O=C(CN1CCC(n2nnc3cc(C(F)(F)F)ccc32)CC1)NC(c1ccccc1)c1ccccc1 ZINC000013561719 555494789 /nfs/dbraw/zinc/49/47/89/555494789.db2.gz OFJMWEPESZAJRG-UHFFFAOYSA-N 0 1 493.533 4.993 40 0 JJABMN COc1ccc(S(=O)(=O)N2CC[C@H]3CC[C@@H](C2)N3[C@@H](c2ccccc2)c2cccc(OC)c2)cc1 ZINC000013563992 555498961 /nfs/dbraw/zinc/49/89/61/555498961.db2.gz QTRQDBCXIKFKJB-NYULUDCUSA-N 0 1 492.641 4.721 40 0 JJABMN COc1ccc(N2Oc3c(O)n(-c4ccc(Br)cc4)c(O)c3[C@@H]2c2ccccc2)cc1 ZINC000013582423 555520188 /nfs/dbraw/zinc/52/01/88/555520188.db2.gz CWWKVNPKUFVXGT-BHIFYINESA-N 0 1 479.330 4.509 40 0 JJABMN O=C(CSc1nc(-c2ccc(Br)cc2)n[nH]1)Nc1cccc(C(F)(F)F)c1 ZINC000019927826 555542802 /nfs/dbraw/zinc/54/28/02/555542802.db2.gz LHOGVXVDSWZUCI-UHFFFAOYSA-N 0 1 457.275 4.984 40 0 JJABMN COC(=O)c1cccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccc(C)cc3C)c2)c1 ZINC000013676023 555566993 /nfs/dbraw/zinc/56/69/93/555566993.db2.gz BHNQJJJUYYTEEL-UHFFFAOYSA-N 0 1 472.950 4.797 40 0 JJABMN CCOc1cc(/C=C2\C(=O)NC(=S)N(c3ccc(CC)cc3)C2=O)cc(Cl)c1OCC ZINC000009973093 555573490 /nfs/dbraw/zinc/57/34/90/555573490.db2.gz KRPOXICQUXQBPH-GZTJUZNOSA-N 0 1 458.967 4.531 40 0 JJABMN COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Br)cc3)cc2)c1 ZINC000020061119 555623989 /nfs/dbraw/zinc/62/39/89/555623989.db2.gz VOXZJOPEXXIWNJ-UHFFFAOYSA-N 0 1 491.363 4.519 40 0 JJABMN O=C(c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2)c1)N1CCN(c2cccc(Cl)c2)CC1 ZINC000014155167 555712991 /nfs/dbraw/zinc/71/29/91/555712991.db2.gz HVABSBXAOQKBNC-UHFFFAOYSA-N 0 1 490.412 4.757 40 0 JJABMN COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)[C@H](C)Oc2ccc(Cl)cc2)cc1 ZINC000014396941 555802591 /nfs/dbraw/zinc/80/25/91/555802591.db2.gz KWJCPDFIIUHLHK-INIZCTEOSA-N 0 1 474.966 4.864 40 0 JJABMN COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)CCCOc2ccc(C)cc2)cc1 ZINC000014399111 555804470 /nfs/dbraw/zinc/80/44/70/555804470.db2.gz QZCYRHVQFORGAO-UHFFFAOYSA-N 0 1 468.575 4.911 40 0 JJABMN Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCc3ccc(-n4ccnc4)cc3)ccc2Cl)cc1 ZINC000022532955 555932723 /nfs/dbraw/zinc/93/27/23/555932723.db2.gz AJIQTOTUJCEBLH-UHFFFAOYSA-N 0 1 480.977 4.565 40 0 JJABMN C[C@@H]1C[C@H](OC[C@@H](O)CN2CCN(C(c3ccccc3)c3ccccc3)CC2)CC(C)(C)C1 ZINC000026781445 556262342 /nfs/dbraw/zinc/26/23/42/556262342.db2.gz JPFWSRHZVJYIOU-NPAAKHOSSA-N 0 1 450.667 4.986 40 0 JJABMN Cc1cc(OC[C@@H](O)CN2CCN(C(c3ccccc3)c3ccccc3)CC2)ccc1Cl ZINC000026781415 556262512 /nfs/dbraw/zinc/26/25/12/556262512.db2.gz DQCFNQNVXIUIDG-DEOSSOPVSA-N 0 1 451.010 4.795 40 0 JJABMN COc1ccc(S(=O)(=O)c2cc(NC(=O)c3ccc(Br)cc3)c(C)c(C)c2O)cc1 ZINC000026786995 556263246 /nfs/dbraw/zinc/26/32/46/556263246.db2.gz LZAFGXIEKIVJAD-UHFFFAOYSA-N 0 1 490.375 4.865 40 0 JJABMN COc1cccc([C@H]2c3c(O)n(-c4ccc(Br)cc4)c(O)c3ON2c2ccccc2)c1 ZINC000018130560 556292214 /nfs/dbraw/zinc/29/22/14/556292214.db2.gz MUXSDIFQXNKICF-FSSWDIPSSA-N 0 1 479.330 4.509 40 0 JJABMN COc1ccc(Br)cc1[C@H]1c2c(O)n(-c3ccc(C)cc3)c(O)c2ON1c1ccccc1 ZINC000018130155 556292229 /nfs/dbraw/zinc/29/22/29/556292229.db2.gz ZYUISDLOMKBHPH-VABKMULXSA-N 0 1 493.357 4.817 40 0 JJABMN COc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@H](C)Oc3cc(C)cc(C)c3C)cc2)c(OC)c1 ZINC000030856386 556380199 /nfs/dbraw/zinc/38/01/99/556380199.db2.gz FZPOGRWTKNPGLZ-IBGZPJMESA-N 0 1 498.601 4.836 40 0 JJABMN CCCOc1cccc(C(=O)NC(=S)Nc2cc(Br)c(O)c(Br)c2)c1 ZINC000032116590 556424199 /nfs/dbraw/zinc/42/41/99/556424199.db2.gz VBJPHKNIEINFNH-UHFFFAOYSA-N 0 1 488.201 4.833 40 0 JJABMN COc1cccc2[nH]c(C[C@H]3C[N@@H+](Cc4ccc(C(F)(F)F)cc4)CC[C@H]3CC(=O)[O-])nc21 ZINC000514288960 560033654 /nfs/dbraw/zinc/03/36/54/560033654.db2.gz LQOLRRKJAFYGDI-IRXDYDNUSA-N 0 1 461.484 4.746 40 0 biogenic,in-vitro JJABMN Cc1nc(-c2ccc(N(C)C)cc2)cc([C@H]2C[N@H+]3CC[C@H]2C[C@@H]3COC(=O)Nc2ccccc2)n1 ZINC000015672492 569602276 /nfs/dbraw/zinc/60/22/76/569602276.db2.gz FRMQLUQYMGSNKL-GPUOULLFSA-N 0 1 471.605 4.945 40 0 biogenic,in-vitro JJABMN Cc1nc(-c2ccc(N(C)C)cc2)cc([C@H]2CN3CC[C@H]2C[C@@H]3COC(=O)Nc2ccccc2)n1 ZINC000015672492 569602277 /nfs/dbraw/zinc/60/22/77/569602277.db2.gz FRMQLUQYMGSNKL-GPUOULLFSA-N 0 1 471.605 4.945 40 0 biogenic,in-vitro JJABMN Cc1ccc(C(=O)[C@H]2[C@@H]3CCCN3[C@]3(c4cc(C)cc(C)c4NC3=O)[C@@]23c2ccccc2NC3=O)cc1 ZINC000064163767 569616351 /nfs/dbraw/zinc/61/63/51/569616351.db2.gz NWZOJQQDEHLRJJ-QHNMYUOLSA-N 0 1 491.591 4.626 40 0 JJABMN CCc1ccc(N2C(=O)C(=Cc3ccc(OCC(=O)Nc4ccccc4)cc3)C(=O)NC2=S)cc1 ZINC000033552927 569627774 /nfs/dbraw/zinc/62/77/74/569627774.db2.gz CLROVNBLWIPXRN-XQNSMLJCSA-N 0 1 485.565 4.938 40 0 JJABMN C#CCOc1c(Cl)cc(C=C2C(=O)NC(=S)N(c3ccc(CC)cc3)C2=O)cc1OCC ZINC000033660826 569630103 /nfs/dbraw/zinc/63/01/03/569630103.db2.gz QOVURFRAZBXDIC-LDADJPATSA-N 0 1 468.962 4.985 40 0 JJABMN C=CCOc1cc(Br)c(C=C2C(=O)NC(=O)N(Cc3ccco3)C2=O)cc1OCC ZINC000033803377 569635486 /nfs/dbraw/zinc/63/54/86/569635486.db2.gz KLTGFQORUVZWPB-OQLLNIDSSA-N 0 1 475.295 4.508 40 0 JJABMN C[C@H]1C[C@@H](OC[C@H](O)CN2CCN(C(c3ccccc3)c3ccccc3)CC2)CC(C)(C)C1 ZINC000035031533 569673855 /nfs/dbraw/zinc/67/38/55/569673855.db2.gz JPFWSRHZVJYIOU-HUROMRQRSA-N 0 1 450.667 4.986 40 0 JJABMN C[C@@H]1C[C@H](OC[C@H](O)CN2CCN(C(c3ccccc3)c3ccccc3)CC2)CC(C)(C)C1 ZINC000035031517 569673888 /nfs/dbraw/zinc/67/38/88/569673888.db2.gz JPFWSRHZVJYIOU-MVNQZMKCSA-N 0 1 450.667 4.986 40 0 JJABMN C#CCOc1cc(Br)c(C=C2C(=O)NC(=S)N(c3ccc(CC)cc3)C2=O)cc1OC ZINC000035352534 569681761 /nfs/dbraw/zinc/68/17/61/569681761.db2.gz KTOHJXRVWZTSEB-GZTJUZNOSA-N 0 1 499.386 4.704 40 0 JJABMN COc1ccc([C@H]2c3c(O)n(-c4ccc(C)c(Cl)c4)c(O)c3ON2c2ccc(OC)cc2)cc1 ZINC000100887878 569774249 /nfs/dbraw/zinc/77/42/49/569774249.db2.gz WBODFGCOJUDTNL-HJOGWXRNSA-N 0 1 478.932 4.717 40 0 JJABMN COc1cccc([C@H]2c3c(O)n(-c4ccc(Br)cc4)c(O)c3ON2c2ccccc2)c1 ZINC000101029621 569780029 /nfs/dbraw/zinc/78/00/29/569780029.db2.gz MUXSDIFQXNKICF-FKBYEOEOSA-N 0 1 479.330 4.509 40 0 JJABMN CC[C@@H](Oc1ccc2ccccc2c1)C(=O)Nc1ccc(S(=O)(=O)Nc2nccc(C)n2)cc1 ZINC000038753289 569806590 /nfs/dbraw/zinc/80/65/90/569806590.db2.gz ZKVKKDBVTSFMSW-HSZRJFAPSA-N 0 1 476.558 4.535 40 0 JJABMN Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)Nc2nnc(-c3ccccc3)s2)cc1 ZINC000039742485 569811108 /nfs/dbraw/zinc/81/11/08/569811108.db2.gz MDPUOJGHGDPBSB-UHFFFAOYSA-N 0 1 450.545 4.567 40 0 JJABMN Cc1ccc(C[NH+]2CCC(C(=O)Nc3ccc(S(=O)(=O)[N-]c4ccccc4C)cc3)CC2)cc1 ZINC000039750154 569811244 /nfs/dbraw/zinc/81/12/44/569811244.db2.gz SQDILMGVBAKUJW-UHFFFAOYSA-N 0 1 477.630 4.955 40 0 JJABMN O=C(Nc1ccc(I)cc1)C1CCN(Cc2ccccc2Cl)CC1 ZINC000039762482 569811618 /nfs/dbraw/zinc/81/16/18/569811618.db2.gz VZOJXXFJLFRHGV-UHFFFAOYSA-N 0 1 454.739 4.795 40 0 JJABMN COc1cccc([C@H]2c3c(O)n(-c4cccc(Cl)c4C)c(O)c3ON2c2ccccc2)c1OC ZINC000102722248 569817353 /nfs/dbraw/zinc/81/73/53/569817353.db2.gz FQBIEQVUWIYORW-AOHZBQACSA-N 0 1 478.932 4.717 40 0 JJABMN CCCOc1ccc([C@H]2[C@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@@H]3ON2c2ccccc2)cc1OC ZINC000102760030 569821789 /nfs/dbraw/zinc/82/17/89/569821789.db2.gz HHBJMBDMRPNYGU-UODIDJSMSA-N 0 1 472.541 4.844 40 0 JJABMN COc1ccc([C@H]2c3c(O)n(-c4ccc(Br)cc4)c(O)c3ON2c2ccccc2C)cc1 ZINC000138668389 569866160 /nfs/dbraw/zinc/86/61/60/569866160.db2.gz KXBLFULCECQWAW-RJGXRXQPSA-N 0 1 493.357 4.817 40 0 JJABMN CCOC(=O)C1=C(c2ccccc2)NC(=O)N[C@H]1c1ccc(OCc2ccccc2)c(OC)c1 ZINC000197717678 569873759 /nfs/dbraw/zinc/87/37/59/569873759.db2.gz NDQUYWYWVNMRGY-VWLOTQADSA-N 0 1 458.514 4.603 40 0 JJABMN Cc1cccc(NS(=O)(=O)c2cc(C(=O)N[C@H](C)c3ccc4c(c3)OCCO4)ccc2Cl)c1 ZINC000222682504 569888370 /nfs/dbraw/zinc/88/83/70/569888370.db2.gz HNOFMDHDOSGKFJ-MRXNPFEDSA-N 0 1 486.977 4.711 40 0 JJABMN Cc1ccccc1NS(=O)(=O)c1cc(C(=O)N[C@@H](C)c2ccc3c(c2)OCCO3)ccc1Cl ZINC000222682282 569888410 /nfs/dbraw/zinc/88/84/10/569888410.db2.gz ZKYLPOWRFISYRO-INIZCTEOSA-N 0 1 486.977 4.711 40 0 JJABMN COc1ccc(OCCNC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3cccc(C)c3C)c2)cc1 ZINC000223963772 569928623 /nfs/dbraw/zinc/92/86/23/569928623.db2.gz FTFCLZBJFLFDST-UHFFFAOYSA-N 0 1 488.993 4.575 40 0 JJABMN Cc1cccc(OCCNC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccc(C)c(C)c3)c2)c1 ZINC000223969752 569928990 /nfs/dbraw/zinc/92/89/90/569928990.db2.gz GRSSIFFLPQHHRU-UHFFFAOYSA-N 0 1 472.994 4.875 40 0 JJABMN O=C(Nc1nnc(-c2ccccc2)s1)c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2)c1 ZINC000223989139 569929643 /nfs/dbraw/zinc/92/96/43/569929643.db2.gz COWCVXLBBHNATP-UHFFFAOYSA-N 0 1 470.963 4.912 40 0 JJABMN Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccccc2F)c(C)n1CCCN1CCOCC1 ZINC000224429112 569944244 /nfs/dbraw/zinc/94/42/44/569944244.db2.gz IQPVNCPTUGAJCN-IZZNHLLZSA-N 0 1 493.652 4.538 40 0 JJABMN Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)NCc3ccccc3C[NH+]3CCCC3)ccc2C)cc1C ZINC000224773610 569956979 /nfs/dbraw/zinc/95/69/79/569956979.db2.gz KJTPZTKTXCQOAF-UHFFFAOYSA-N 0 1 491.657 4.938 40 0 JJABMN Cc1ccc(S(=O)(=O)[N-]c2ccc(C(=O)NCc3ccccc3C[NH+]3CCCC3)cc2C)cc1 ZINC000224777624 569957191 /nfs/dbraw/zinc/95/71/91/569957191.db2.gz BIDVOLCFWMKHFY-UHFFFAOYSA-N 0 1 477.630 4.630 40 0 JJABMN Cc1ccc(C(=O)NCc2ccccc2C[NH+]2CCCCC2)cc1[N-]S(=O)(=O)c1ccccc1 ZINC000224826279 569959391 /nfs/dbraw/zinc/95/93/91/569959391.db2.gz JCSAXVSNPDIVKI-UHFFFAOYSA-N 0 1 477.630 4.712 40 0 JJABMN O=C(Nc1ccc(N2CCCC2)cc1)c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2)c1 ZINC000224911878 569963125 /nfs/dbraw/zinc/96/31/25/569963125.db2.gz FSTLZZAAYLBFGE-UHFFFAOYSA-N 0 1 455.967 4.993 40 0 JJABMN COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)c2cc(Cl)ccc2OC)cc1 ZINC000225036346 569970818 /nfs/dbraw/zinc/97/08/18/569970818.db2.gz JLLNAUPXEMKNEY-UHFFFAOYSA-N 0 1 460.939 4.719 40 0 JJABMN CC(C)NC(=O)[C@@H](C)Oc1ccc(S(=O)(=O)Nc2ccccc2Oc2ccccc2)cc1 ZINC000408612067 569972918 /nfs/dbraw/zinc/97/29/18/569972918.db2.gz YCZYLNGVHXPOII-GOSISDBHSA-N 0 1 454.548 4.572 40 0 JJABMN Cc1ccccc1C(=O)Nc1nnc(S(=O)(=O)Nc2cc(C(F)(F)F)ccc2Cl)s1 ZINC000225410846 569995475 /nfs/dbraw/zinc/99/54/75/569995475.db2.gz JNCMFLQQNGEKPH-UHFFFAOYSA-N 0 1 476.889 4.572 40 0 JJABMN COc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(F)(F)F)cc1C(=O)N1CCCCC1 ZINC000408693476 570016203 /nfs/dbraw/zinc/01/62/03/570016203.db2.gz WEMCEANFTGEBRH-UHFFFAOYSA-N 0 1 476.904 4.794 40 0 JJABMN COc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@@H](C)Oc3ccc(C)c(C)c3)cc2)c(OC)c1 ZINC000408695096 570017520 /nfs/dbraw/zinc/01/75/20/570017520.db2.gz PEFACNXUEPZPNM-GOSISDBHSA-N 0 1 484.574 4.527 40 0 JJABMN COc1ccc(Cl)cc1NS(=O)(=O)c1ccc2c(c1)sc(=O)n2Cc1ccccc1 ZINC000225740715 570018966 /nfs/dbraw/zinc/01/89/66/570018966.db2.gz UUQOAFABPSXKEA-UHFFFAOYSA-N 0 1 460.964 4.574 40 0 JJABMN COc1ccc(C)cc1NS(=O)(=O)c1ccc2c(c1)sc(=O)n2Cc1ccc(Cl)cc1 ZINC000225784693 570021492 /nfs/dbraw/zinc/02/14/92/570021492.db2.gz BDIZVUYFGHWUEN-UHFFFAOYSA-N 0 1 474.991 4.883 40 0 JJABMN COc1ccccc1NS(=O)(=O)c1ccc2c(c1)sc(=O)n2Cc1ccccc1Cl ZINC000225797567 570022185 /nfs/dbraw/zinc/02/21/85/570022185.db2.gz NMDAGILMVYHBMO-UHFFFAOYSA-N 0 1 460.964 4.574 40 0 JJABMN COc1ccccc1N1CCN(C[C@H](O)COCCOc2ccc(C(C)(C)C)cc2C(C)(C)C)CC1 ZINC000226070549 570035668 /nfs/dbraw/zinc/03/56/68/570035668.db2.gz CZRDXMKFGHMVFH-DEOSSOPVSA-N 0 1 498.708 4.869 40 0 JJABMN O=C1NC(Nc2ccccc2F)S/C1=C\c1cc(Br)cc(Br)c1O ZINC000408801732 570045858 /nfs/dbraw/zinc/04/58/58/570045858.db2.gz VKSUSNNCKDBABQ-UHFFFAOYSA-N 0 1 473.141 4.819 40 0 JJABMN COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)CSCc3ccc(C)cc3)cc2)c1 ZINC000408920667 570077043 /nfs/dbraw/zinc/07/70/43/570077043.db2.gz MEQXZTNAYQLEKH-UHFFFAOYSA-N 0 1 486.615 4.685 40 0 JJABMN Cc1cccc(CSCCNC(=O)c2ccc(CN3CCN(Cc4ccccc4)CC3)cc2)c1 ZINC000408926178 570078643 /nfs/dbraw/zinc/07/86/43/570078643.db2.gz PVWWYCGEYKVQLE-UHFFFAOYSA-N 0 1 473.686 4.976 40 0 JJABMN O=C(CN1C(=O)S/C(=C/c2cc(Br)cc(Cl)c2O)C1=O)Nc1ccccc1F ZINC000408943039 570083066 /nfs/dbraw/zinc/08/30/66/570083066.db2.gz XWESGXHPIGSSMB-MKMNVTDBSA-N 0 1 485.718 4.622 40 0 JJABMN C=C1N=C(SCC(=O)Nc2cc(C)ccc2C)N[C@H](c2ccc(OC)cc2OC)C1C(=O)OCC ZINC000408988378 570093125 /nfs/dbraw/zinc/09/31/25/570093125.db2.gz HTDSXVWZICIUIZ-XMMPIXPASA-N 0 1 497.617 4.530 40 0 JJABMN C=C1N=C(SCC(=O)Nc2cc(C)ccc2C)N[C@@H](c2ccc(OC)cc2OC)C1C(=O)OCC ZINC000408988375 570093150 /nfs/dbraw/zinc/09/31/50/570093150.db2.gz HTDSXVWZICIUIZ-DEOSSOPVSA-N 0 1 497.617 4.530 40 0 JJABMN C=C1N=C(SCC(=O)Nc2c(C)cccc2C)N[C@H](c2ccccc2OCC)C1C(=O)OCC ZINC000408991208 570094101 /nfs/dbraw/zinc/09/41/01/570094101.db2.gz PRKKUFLLSWHVGR-XMMPIXPASA-N 0 1 481.618 4.911 40 0 JJABMN Cc1ccc(C[N@@H+]2CCC[C@](COc3ccc(Cl)c(C)c3)(CC(=O)N3CC[NH+](C)CC3)C2)s1 ZINC000257205862 570109529 /nfs/dbraw/zinc/10/95/29/570109529.db2.gz BAWPMTPKVAVLDP-SANMLTNESA-N 0 1 490.113 4.844 40 0 JJABMN COc1ccccc1-c1cc(C(=O)N2CCC[C@@H](c3ncc(Cc4ccc(F)cc4)o3)C2)n[nH]1 ZINC000257216344 570113103 /nfs/dbraw/zinc/11/31/03/570113103.db2.gz CUDQYNSZZSNIRC-GOSISDBHSA-N 0 1 460.509 4.823 40 0 JJABMN COc1cccc(-c2cc(C(=O)N3CCC[C@@]4(C[C@@H](Oc5cccc(Cl)c5)CO4)C3)n[nH]2)c1 ZINC000257227554 570116280 /nfs/dbraw/zinc/11/62/80/570116280.db2.gz FPWRRKVRYPVMBI-PXDATVDWSA-N 0 1 467.953 4.581 40 0 JJABMN O=C(c1c[nH]nc1[C@H]1CC[N@@H+](Cc2ccccc2OC2CCCC2)C1)N1CCc2ccccc2C1 ZINC000257229953 570116949 /nfs/dbraw/zinc/11/69/49/570116949.db2.gz GACRXWPQHZGFPP-DEOSSOPVSA-N 0 1 470.617 4.919 40 0 JJABMN O=C(c1c[nH]nc1[C@H]1CCN(Cc2ccccc2OC2CCCC2)C1)N1CCc2ccccc2C1 ZINC000257229953 570116950 /nfs/dbraw/zinc/11/69/50/570116950.db2.gz GACRXWPQHZGFPP-DEOSSOPVSA-N 0 1 470.617 4.919 40 0 JJABMN O=C1NC(=Cc2cc(Br)cc(Br)c2O)C(=O)N1c1cccc(Cl)c1 ZINC000409070303 570117940 /nfs/dbraw/zinc/11/79/40/570117940.db2.gz NWIHLWUFZYXZQO-WLRTZDKTSA-N 0 1 472.520 4.668 40 0 JJABMN COc1ccccc1Cc1cnc([C@@H]2CCCN(C(=O)c3cc(-c4ccccc4OC)[nH]n3)C2)o1 ZINC000257250861 570123412 /nfs/dbraw/zinc/12/34/12/570123412.db2.gz JOISHKLDYABHHI-LJQANCHMSA-N 0 1 472.545 4.693 40 0 JJABMN C[N@H+]1[C@H](Cc2ccccc2)[C@@H]2C[C@@]3(C)[C@H](CCC[C@@H]13)N2C(=O)c1cc(=O)[nH]c(-c2ccccc2)n1 ZINC000257257360 570125440 /nfs/dbraw/zinc/12/54/40/570125440.db2.gz KPFLZCGZKIAGPA-YPJMQKPISA-N 0 1 468.601 4.548 40 0 JJABMN COc1ccc(F)cc1-c1ccc(CC2(C(=O)NCC[N@H+]3CCCC[C@@H]3C)CCOCC2)cc1 ZINC000257266886 570128496 /nfs/dbraw/zinc/12/84/96/570128496.db2.gz MEZQTWRCJDMGBP-NRFANRHFSA-N 0 1 468.613 4.831 40 0 JJABMN CCn1cc(CN2CCC(COc3ccccc3)(CC(=O)N(C)Cc3ccccc3)CC2)c(C)n1 ZINC000257273924 570130769 /nfs/dbraw/zinc/13/07/69/570130769.db2.gz NIUGTWQPHPRJFH-UHFFFAOYSA-N 0 1 474.649 4.921 40 0 JJABMN CC1(C)Oc2c(O)cccc2[C@H]2O[C@H]3CC[N@@H+](Cc4ccc(-c5ccc(C(=O)[O-])c(O)c5)o4)[C@H]3C[C@@H]21 ZINC000257283810 570133808 /nfs/dbraw/zinc/13/38/08/570133808.db2.gz OZYGQFVNUKXHSL-OTLGMJNYSA-N 0 1 491.540 4.948 40 0 JJABMN CCOc1cccc2c1OC(C)(C)[C@@H]1C[C@@H]3C[N@@H+](Cc4ccccc4C(=O)[O-])CC[C@H]3O[C@@H]21 ZINC000257293743 570136658 /nfs/dbraw/zinc/13/66/58/570136658.db2.gz QQZMGTRPANCSJQ-ZZSVKSCCSA-N 0 1 451.563 4.923 40 0 JJABMN COc1cccc(-c2cc(C(=O)N3CCC[C@H](c4ncc(Cc5ccccc5OC)o4)C3)n[nH]2)c1 ZINC000257319795 570144349 /nfs/dbraw/zinc/14/43/49/570144349.db2.gz VUBAHYWKQDBNGZ-FQEVSTJZSA-N 0 1 472.545 4.693 40 0 JJABMN Cc1c(C(=O)N2[C@H]3C[C@@]4(C)[C@@H]2CCCC[C@H]4N(C)[C@@H]3Cc2ccccc2)sc2[nH]cnc(=O)c12 ZINC000257329863 570147477 /nfs/dbraw/zinc/14/74/77/570147477.db2.gz XLVATKQMFCGZNU-KTZVHGMNSA-N 0 1 476.646 4.794 40 0 JJABMN O=C(C1CCN(Cc2ccccn2)CC1)N1CCC[C@H]1c1ccnc(-c2cccc(Cl)c2)n1 ZINC000257329818 570147548 /nfs/dbraw/zinc/14/75/48/570147548.db2.gz XLQZQLPSESQWAS-DEOSSOPVSA-N 0 1 461.997 4.768 40 0 JJABMN O=C1CCCC[C@]2(C[N@H+](Cc3ccccc3OCc3ccccn3)C[C@H]2c2ccc(F)cc2)N1 ZINC000257333065 570148390 /nfs/dbraw/zinc/14/83/90/570148390.db2.gz XZZIBCFMPSXNEN-LBNVMWSVSA-N 0 1 459.565 4.828 40 0 JJABMN COC(=O)c1cc(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccccc3)c2)ccc1Cl ZINC000408544630 570192539 /nfs/dbraw/zinc/19/25/39/570192539.db2.gz ICVZTVLTPKNFAM-UHFFFAOYSA-N 0 1 479.341 4.833 40 0 JJABMN O=C(CSc1nc(-c2cc(Br)ccc2O)n[nH]1)Nc1nc(-c2ccccc2)cs1 ZINC000408545630 570192919 /nfs/dbraw/zinc/19/29/19/570192919.db2.gz YITCGVXWNCCRNA-UHFFFAOYSA-N 0 1 488.392 4.794 40 0 JJABMN Cc1ccc(NS(=O)(=O)c2cc(C(=O)N3CCc4ccccc4C3)ccc2Cl)c(C)c1 ZINC000408545875 570193063 /nfs/dbraw/zinc/19/30/63/570193063.db2.gz PCJBBDMHFFTEEI-UHFFFAOYSA-N 0 1 454.979 4.956 40 0 JJABMN Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc4c(c3)OCO4)ccc2Cl)c(C)c1 ZINC000408548719 570194383 /nfs/dbraw/zinc/19/43/83/570194383.db2.gz TXCDDPIDJQAUAB-UHFFFAOYSA-N 0 1 458.923 4.739 40 0 JJABMN COC(=O)c1c2c(sc1NC(=O)c1ccccc1NS(=O)(=O)c1ccc(C)cc1)CCCC2 ZINC000408549392 570194654 /nfs/dbraw/zinc/19/46/54/570194654.db2.gz YTVKGPLBCARKLJ-UHFFFAOYSA-N 0 1 484.599 4.775 40 0 JJABMN CCOc1ccc(S(=O)(=O)Nc2ccccc2OC)cc1NC(=O)c1ccc(Cl)cc1 ZINC000408558689 570199196 /nfs/dbraw/zinc/19/91/96/570199196.db2.gz JZJHDENJPAJXQP-UHFFFAOYSA-N 0 1 460.939 4.800 40 0 JJABMN COc1ccc(S(=O)(=O)Nc2cc(Cl)ccc2OC)cc1NC(=O)c1ccc(C)cc1 ZINC000408561452 570201072 /nfs/dbraw/zinc/20/10/72/570201072.db2.gz SPPKRHXZMCSOMO-UHFFFAOYSA-N 0 1 460.939 4.719 40 0 JJABMN CCOC(=O)c1c(C)c(C)sc1NC(=O)CSc1nnc(C23CC4CC(CC(C4)C2)C3)[nH]1 ZINC000408580853 570206660 /nfs/dbraw/zinc/20/66/60/570206660.db2.gz FBNBVDHFIBTBHU-UHFFFAOYSA-N 0 1 474.652 4.858 40 0 JJABMN Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(-c4nc5cccc(C)c5[nH]4)cc3)CC2)cc1 ZINC000001361860 194102184 /nfs/dbraw/zinc/10/21/84/194102184.db2.gz ZHMUGRSINAJPSV-UHFFFAOYSA-N 0 1 488.613 4.886 40 0 JJABMN O=C(CSc1nc2ccc(Br)cc2[nH]1)Nc1ccccc1I ZINC000020765281 195220718 /nfs/dbraw/zinc/22/07/18/195220718.db2.gz GOUQCHBTMVWPSB-UHFFFAOYSA-N 0 1 488.148 4.661 40 0 JJABMN COc1ccc(NS(=O)(=O)c2ccc3c(c2)CCCN3C(=O)c2ccc(Cl)cc2)c(OC)c1 ZINC000020766501 195221735 /nfs/dbraw/zinc/22/17/35/195221735.db2.gz PLEDINPQLBQDKO-UHFFFAOYSA-N 0 1 486.977 4.751 40 0 JJABMN CC1CC[NH+](Cc2ccc(C(=O)Nc3ccc(S(=O)(=O)[N-]c4ccccc4)cc3)cc2)CC1 ZINC000020452927 521023727 /nfs/dbraw/zinc/02/37/27/521023727.db2.gz MXJDKAZINASJTP-UHFFFAOYSA-N 0 1 463.603 4.972 40 0 JJABMN CCOC(=O)c1ccc(NC(=O)c2ccccc2NS(=O)(=O)c2ccccc2)cc1Cl ZINC000020486463 521516060 /nfs/dbraw/zinc/51/60/60/521516060.db2.gz GWULSXRAEAEACO-UHFFFAOYSA-N 0 1 458.923 4.570 40 0 JJABMN Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)[C@H](C)Oc3ccc(C(C)(C)C)cc3)cc2)n1 ZINC000014665213 524593091 /nfs/dbraw/zinc/59/30/91/524593091.db2.gz POOLKUCQJLIKSI-SFHVURJKSA-N 0 1 482.606 4.598 40 0 JJABMN Cc1cccc([N-]S(=O)(=O)c2cc(C(=O)NCc3ccc(C[NH+]4CCCC4)cc3)ccc2C)c1 ZINC000044871711 524688774 /nfs/dbraw/zinc/68/87/74/524688774.db2.gz YZKUCXKKNVQGCK-UHFFFAOYSA-N 0 1 477.630 4.630 40 0 JJABMN COc1ccc(NS(=O)(=O)c2ccc(NC(=O)CSCc3ccc(F)cc3)cc2)c(OC)c1 ZINC000044848279 524692113 /nfs/dbraw/zinc/69/21/13/524692113.db2.gz RLZYFHBROKJBHQ-UHFFFAOYSA-N 0 1 490.578 4.516 40 0 JJABMN COc1ccc(S[C@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)ccc3OC)cc2)cc1 ZINC000020492757 525112835 /nfs/dbraw/zinc/11/28/35/525112835.db2.gz JMEJXUIPXQZMPF-QGZVFWFLSA-N 0 1 486.615 4.932 40 0 JJABMN COc1ccc([C@@H](C)NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccccc3C)c2)cc1 ZINC000020112691 525143985 /nfs/dbraw/zinc/14/39/85/525143985.db2.gz PBIRZVFUWZNGAH-MRXNPFEDSA-N 0 1 458.967 4.949 40 0 JJABMN Cc1ccccc1[N-]S(=O)(=O)c1cc(C(=O)NCc2ccc(C[NH+]3CCCC3)cc2)ccc1C ZINC000044871705 525271645 /nfs/dbraw/zinc/27/16/45/525271645.db2.gz NTBFYGPRSNLBIF-UHFFFAOYSA-N 0 1 477.630 4.630 40 0 JJABMN Cc1cc(O)c(-c2[nH]nc3c2[C@H](c2cccc(-c4ccccc4)c2)N(CCO)C3=O)cc1Cl ZINC000016778780 525308015 /nfs/dbraw/zinc/30/80/15/525308015.db2.gz WWNNAGFHWFNQPZ-VWLOTQADSA-N 0 1 459.933 4.949 40 0 JJABMN Cc1cc(O)c(-c2[nH]nc3c2[C@@H](c2cccc(-c4ccccc4)c2)N(CCO)C3=O)cc1Cl ZINC000016778782 525308309 /nfs/dbraw/zinc/30/83/09/525308309.db2.gz WWNNAGFHWFNQPZ-RUZDIDTESA-N 0 1 459.933 4.949 40 0 JJABMN COc1ccc([C@H](C)NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccc(C)cc3)c2)cc1 ZINC000020453237 525315011 /nfs/dbraw/zinc/31/50/11/525315011.db2.gz ARWJKMXIUOTIAL-INIZCTEOSA-N 0 1 458.967 4.949 40 0 JJABMN COc1ccc([C@H](C)NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3cccc(C)c3)c2)cc1OC ZINC000044849055 525315513 /nfs/dbraw/zinc/31/55/13/525315513.db2.gz FGKNKPDJDSPPAP-INIZCTEOSA-N 0 1 488.993 4.957 40 0 JJABMN COc1ccc2cc(CN([C@@H](c3nnnn3C(C)(C)C)C(C)C)C3CCCCC3)c(=O)[nH]c2c1 ZINC000013498709 525629932 /nfs/dbraw/zinc/62/99/32/525629932.db2.gz OIMBIPNWLSEUMW-HSZRJFAPSA-N 0 1 466.630 4.810 40 0 JJABMN C[C@@H](Oc1ccc(C(C)(C)C)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2cccnc2)cc1 ZINC000020491119 525922261 /nfs/dbraw/zinc/92/22/61/525922261.db2.gz RXHYQJSENGYUOG-QGZVFWFLSA-N 0 1 453.564 4.586 40 0 JJABMN Cc1ccc(C(=O)NCc2ccc(C[NH+]3CCCCC3)cc2)cc1S(=O)(=O)[N-]c1ccccc1 ZINC000044874244 526185148 /nfs/dbraw/zinc/18/51/48/526185148.db2.gz MUTGRDZNIOARMU-UHFFFAOYSA-N 0 1 477.630 4.712 40 0 JJABMN Cc1nccn1-c1ccc(CNC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccccc3C)c2)cc1 ZINC000020454390 527374069 /nfs/dbraw/zinc/37/40/69/527374069.db2.gz UMDDSLWJPIEHPH-UHFFFAOYSA-N 0 1 495.004 4.873 40 0 JJABMN O=C(Nc1ccc(S(=O)(=O)[N-]c2cccc(Cl)c2)cc1)C1CC[NH+](Cc2ccccc2)CC1 ZINC000009062824 554880378 /nfs/dbraw/zinc/88/03/78/554880378.db2.gz HGKPJYMRXSKJFH-UHFFFAOYSA-N 0 1 484.021 4.992 40 0 JJABMN Cc1ccc(C[NH+]2CCC(C(=O)Nc3ccc(S(=O)(=O)[N-]c4ccccc4)cc3)CC2)cc1 ZINC000009063146 554880814 /nfs/dbraw/zinc/88/08/14/554880814.db2.gz MMBGITHNQCSCJL-UHFFFAOYSA-N 0 1 463.603 4.647 40 0 JJABMN O=C(Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1)C1CCN(Cc2ccc(Cl)cc2)CC1 ZINC000009063419 554881060 /nfs/dbraw/zinc/88/10/60/554881060.db2.gz DPNWVOJJZARCKZ-UHFFFAOYSA-N 0 1 484.021 4.992 40 0 JJABMN Cc1ccc2cc(CN([C@@H](c3nnnn3Cc3ccco3)C(C)C)C3CCCCC3)c(=O)[nH]c2c1 ZINC000013498581 555422567 /nfs/dbraw/zinc/42/25/67/555422567.db2.gz SGHZPIBQZLLOBA-RUZDIDTESA-N 0 1 474.609 4.996 40 0 JJABMN COc1ccc2cc(CN([C@H](c3nnnn3C(C)(C)C)C(C)C)C3CCCCC3)c(=O)[nH]c2c1 ZINC000013498708 555423673 /nfs/dbraw/zinc/42/36/73/555423673.db2.gz OIMBIPNWLSEUMW-QHCPKHFHSA-N 0 1 466.630 4.810 40 0 JJABMN Cc1cc2cc(CN([C@@H](c3nnnn3Cc3ccco3)C(C)C)C3CCCC3)c(=O)[nH]c2cc1C ZINC000013498966 555426926 /nfs/dbraw/zinc/42/69/26/555426926.db2.gz XQMGRZQQEQFLPT-RUZDIDTESA-N 0 1 474.609 4.915 40 0 JJABMN CC[C@@H](c1nnnn1C[C@@H]1CCCO1)N(Cc1cc2cc(C)cc(C)c2[nH]c1=O)C1CCCCC1 ZINC000013501091 555447247 /nfs/dbraw/zinc/44/72/47/555447247.db2.gz NZJUJTGIPKBIGP-ZEQRLZLVSA-N 0 1 478.641 4.596 40 0 JJABMN CC[C@H](c1nnnn1Cc1ccco1)N(Cc1cc2cc(C)ccc2[nH]c1=O)C1CCCCC1 ZINC000013501168 555448365 /nfs/dbraw/zinc/44/83/65/555448365.db2.gz GDRDCNSWGPTGOJ-XMMPIXPASA-N 0 1 460.582 4.750 40 0 JJABMN Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)NCc3ccccc3-n3ccnc3)ccc2Cl)c1 ZINC000019933826 555550965 /nfs/dbraw/zinc/55/09/65/555550965.db2.gz FCHMUGRGIQKBEG-UHFFFAOYSA-N 0 1 495.004 4.873 40 0 JJABMN CCOC(=O)c1cccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccc(C)cc3)c2)c1 ZINC000013676084 555566960 /nfs/dbraw/zinc/56/69/60/555566960.db2.gz RSNCSOJJIAKPNS-UHFFFAOYSA-N 0 1 472.950 4.878 40 0 JJABMN CC[C@@H](C)Oc1c(Cl)cc(/C=C2\C(=O)NC(=S)N(c3ccc(C)cc3)C2=O)cc1OC ZINC000009972923 555572989 /nfs/dbraw/zinc/57/29/89/555572989.db2.gz CNOFVXWYEMCLJA-NGWPFTMJSA-N 0 1 458.967 4.666 40 0 JJABMN Cc1ccccc1NS(=O)(=O)c1cc(C(=O)Nc2ccc(N3CCCC3=O)cc2)ccc1Cl ZINC000020046394 555616938 /nfs/dbraw/zinc/61/69/38/555616938.db2.gz VDRZIPTXYQRZFP-UHFFFAOYSA-N 0 1 483.977 4.828 40 0 JJABMN CC[C@@H](Oc1ccccc1C)C(=O)Nc1ccc(S(=O)(=O)Nc2cc(C)ccc2OC)cc1 ZINC000020104517 555636799 /nfs/dbraw/zinc/63/67/99/555636799.db2.gz WYUGYTOJLJRGRN-JOCHJYFZSA-N 0 1 468.575 4.909 40 0 JJABMN CC[C@@H](Oc1ccc(C)c(C)c1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(OC)cc2OC)cc1 ZINC000020111660 555648554 /nfs/dbraw/zinc/64/85/54/555648554.db2.gz DIFJUFUPOMTWGH-XMMPIXPASA-N 0 1 498.601 4.918 40 0 JJABMN Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)/C=C/c3ccc(C(C)(C)C)cc3)cc2)n1 ZINC000013956318 555660857 /nfs/dbraw/zinc/66/08/57/555660857.db2.gz HYZXQQXVMNQOMB-VGOFMYFVSA-N 0 1 450.564 4.535 40 0 JJABMN Cc1ccc(C)c([N-]S(=O)(=O)c2ccc(NC(=O)c3ccc(C[NH+]4CCCC4)cc3)cc2)c1 ZINC000010335194 555690097 /nfs/dbraw/zinc/69/00/97/555690097.db2.gz KROGOTDEOQKNLU-UHFFFAOYSA-N 0 1 463.603 4.952 40 0 JJABMN CCOC(=O)c1ccccc1NC(=O)CSc1nc(-c2ccc(Cl)cc2Cl)n[nH]1 ZINC000020195572 555695347 /nfs/dbraw/zinc/69/53/47/555695347.db2.gz PDGFOEGCNZUFJI-UHFFFAOYSA-N 0 1 451.335 4.686 40 0 JJABMN COC(=O)c1ccc(C)c(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3cccc(C)c3)c2)c1 ZINC000014153608 555709760 /nfs/dbraw/zinc/70/97/60/555709760.db2.gz JEAWJWDMMVCNMY-UHFFFAOYSA-N 0 1 472.950 4.797 40 0 JJABMN COC(=O)c1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccc(C)c(C)c3)c2)cc1 ZINC000014154105 555710978 /nfs/dbraw/zinc/71/09/78/555710978.db2.gz YUAZFOUQRQUHRQ-UHFFFAOYSA-N 0 1 472.950 4.797 40 0 JJABMN Cc1cc(C)cc(C(=O)NC(=S)Nc2cc(Br)c(O)c(Br)c2)c1 ZINC000022564811 555935621 /nfs/dbraw/zinc/93/56/21/555935621.db2.gz VKDFYYGIZONLKD-UHFFFAOYSA-N 0 1 458.175 4.661 40 0 JJABMN CCOC(=O)c1ccc(N2CCN(CC)CC2)c(NC(=O)[C@@H](C)Oc2ccc(Cl)cc2Cl)c1 ZINC000016681597 556151225 /nfs/dbraw/zinc/15/12/25/556151225.db2.gz DTDYUMGAGAGSGO-MRXNPFEDSA-N 0 1 494.419 4.718 40 0 JJABMN CCN(CC)C(=S)S[C@H](C)C(=O)c1cc(Br)cc(Br)c1O ZINC000019203019 556333883 /nfs/dbraw/zinc/33/38/83/556333883.db2.gz XVKABYMZHWAGPF-MRVPVSSYSA-N 0 1 455.237 4.848 40 0 JJABMN Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCc3ccc(-n4ccnc4)cc3)ccc2Cl)cc1C ZINC000030752685 556371890 /nfs/dbraw/zinc/37/18/90/556371890.db2.gz ZMNKRGXSJNNOQP-UHFFFAOYSA-N 0 1 495.004 4.873 40 0 JJABMN Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)[C@H](C)Oc3cc(C)c(Cl)c(C)c3)cc2)n1 ZINC000030753731 556372294 /nfs/dbraw/zinc/37/22/94/556372294.db2.gz IXHDGFVXHUNMDT-KRWDZBQOSA-N 0 1 488.997 4.570 40 0 JJABMN COc1cccc2[nH]c(C[C@H]3C[N@@H+](Cc4ccccc4OC(F)(F)F)CC[C@H]3CC(=O)[O-])nc21 ZINC000514289742 560031769 /nfs/dbraw/zinc/03/17/69/560031769.db2.gz ZUBSSUURFDVKAQ-RDJZCZTQSA-N 0 1 477.483 4.626 40 0 biogenic,in-vitro JJABMN COCOc1cc(-c2oc3cc(OC)cc(O)c3c(=O)c2OC)ccc1OCc1ccccc1 ZINC000038205978 560086351 /nfs/dbraw/zinc/08/63/51/560086351.db2.gz YZSWZHSOTIVCJY-UHFFFAOYSA-N 0 1 464.470 4.745 40 0 biogenic,in-vitro JJABMN CCCNC(=O)OC[C@H]1C[C@@H]2CC[N@H+]1C[C@@H]2c1cc(C(CC)CC)nc(-c2ccncc2)n1 ZINC000008622905 560107683 /nfs/dbraw/zinc/10/76/83/560107683.db2.gz SKYPPTVOIWRULB-BDTNDASRSA-N 0 1 451.615 4.756 40 0 biogenic,in-vitro JJABMN CCCNC(=O)OC[C@H]1C[C@@H]2CCN1C[C@@H]2c1cc(C(CC)CC)nc(-c2ccncc2)n1 ZINC000008622905 560107685 /nfs/dbraw/zinc/10/76/85/560107685.db2.gz SKYPPTVOIWRULB-BDTNDASRSA-N 0 1 451.615 4.756 40 0 biogenic,in-vitro JJABMN Cc1nc(-c2ccc(F)cc2)cc([C@H]2C[N@H+]3CC[C@H]2C[C@@H]3COC(=O)NC2CCCCC2)n1 ZINC000008622897 565096728 /nfs/dbraw/zinc/09/67/28/565096728.db2.gz PQMVEYBRJZQPHF-PMOQBDJRSA-N 0 1 452.574 4.828 40 0 biogenic,in-vitro JJABMN Cc1nc(-c2ccc(F)cc2)cc([C@H]2CN3CC[C@H]2C[C@@H]3COC(=O)NC2CCCCC2)n1 ZINC000008622897 565096735 /nfs/dbraw/zinc/09/67/35/565096735.db2.gz PQMVEYBRJZQPHF-PMOQBDJRSA-N 0 1 452.574 4.828 40 0 biogenic,in-vitro JJABMN C#CCOc1ccc(C=C2C(=O)NC(=S)N(c3ccc(CC)cc3)C2=O)cc1Br ZINC000033393912 569625628 /nfs/dbraw/zinc/62/56/28/569625628.db2.gz LZJXMSPLXFNNAW-SFQUDFHCSA-N 0 1 469.360 4.695 40 0 JJABMN CC[C@H](c1nnnn1C[C@H]1CCCO1)N(Cc1cc2c(C)cc(C)cc2[nH]c1=O)C1CCCCC1 ZINC000033937053 569638347 /nfs/dbraw/zinc/63/83/47/569638347.db2.gz BPNRXOXVHNOBGE-RCZVLFRGSA-N 0 1 478.641 4.596 40 0 JJABMN CC[C@@H](c1nnnn1C[C@H]1CCCO1)N(Cc1cc2cc(C)c(C)cc2[nH]c1=O)C1CCCCC1 ZINC000033937035 569638437 /nfs/dbraw/zinc/63/84/37/569638437.db2.gz DXRDHHJJYSLTAL-NOZRDPDXSA-N 0 1 478.641 4.596 40 0 JJABMN COc1ccc(Br)cc1[C@H]1c2c(O)n(-c3ccc(C)cc3)c(O)c2ON1c1ccccc1 ZINC000101207368 569787015 /nfs/dbraw/zinc/78/70/15/569787015.db2.gz ZYUISDLOMKBHPH-VJBWXMMDSA-N 0 1 493.357 4.817 40 0 JJABMN COc1ccc([C@H]2c3c(O)n(-c4cccc(C)c4)c(O)c3ON2c2ccccc2)cc1Br ZINC000101224891 569787529 /nfs/dbraw/zinc/78/75/29/569787529.db2.gz BVVWUAPNOGNLQI-VABKMULXSA-N 0 1 493.357 4.817 40 0 JJABMN Cc1ccc([C@H]2[C@H]3C(=O)N(c4ccc(Br)cc4)C(=O)[C@@H]3ON2c2ccccc2)cc1 ZINC000102705436 569816352 /nfs/dbraw/zinc/81/63/52/569816352.db2.gz FPNWRGDFUMDEGI-BHIFYINESA-N 0 1 463.331 4.809 40 0 JJABMN COc1cccc([C@H]2c3c(O)n(-c4ccc(Cl)c(F)c4)c(O)c3ON2c2ccccc2)c1 ZINC000102707643 569816886 /nfs/dbraw/zinc/81/68/86/569816886.db2.gz PCGMEDOSPGFPJK-FDFHNCONSA-N 0 1 452.869 4.539 40 0 JJABMN COc1ccc(Br)cc1[C@H]1c2c(O)n(-c3ccc(F)cc3)c(O)c2ON1c1ccccc1 ZINC000102761197 569822111 /nfs/dbraw/zinc/82/21/11/569822111.db2.gz VNERRIBWWMXGQO-BHIFYINESA-N 0 1 497.320 4.648 40 0 JJABMN Cc1ccc(Cl)cc1N1CCN(C[C@@H](O)COCC(c2ccccc2)c2ccccc2)CC1 ZINC000040373124 569824256 /nfs/dbraw/zinc/82/42/56/569824256.db2.gz HJVIIKVAIIXPLD-AREMUKBSSA-N 0 1 465.037 4.980 40 0 JJABMN Cc1ccc(C(=O)NCc2ccc(C[NH+]3CCCCC3)cc2)cc1[N-]S(=O)(=O)c1ccccc1 ZINC000044874592 569839652 /nfs/dbraw/zinc/83/96/52/569839652.db2.gz 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570193634 /nfs/dbraw/zinc/19/36/34/570193634.db2.gz XCRQEGFZADSENP-UHFFFAOYSA-N 0 1 464.996 4.705 40 0 JJABMN COC(=O)c1cccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccc(C)cc3)c2)c1C ZINC000408549536 570194562 /nfs/dbraw/zinc/19/45/62/570194562.db2.gz ZQIVKRXRAKCASH-UHFFFAOYSA-N 0 1 472.950 4.797 40 0 JJABMN CC[C@@H](c1nnnn1C(C)(C)C)[N@@H+](Cc1cc2ccc(OC)cc2[nH]c1=O)C1CCCCC1 ZINC000001374622 194108972 /nfs/dbraw/zinc/10/89/72/194108972.db2.gz GSZSNYUWZNBTGD-QFIPXVFZSA-N 0 1 452.603 4.564 40 0 JJABMN CC[C@@H](c1nnnn1C(C)(C)C)N(Cc1cc2ccc(OC)cc2[nH]c1=O)C1CCCCC1 ZINC000001374622 194108974 /nfs/dbraw/zinc/10/89/74/194108974.db2.gz GSZSNYUWZNBTGD-QFIPXVFZSA-N 0 1 452.603 4.564 40 0 JJABMN CC[C@@H](c1nnnn1C(C)(C)CC)[N@@H+](Cc1cc2ccc(OC)cc2[nH]c1=O)C1CCCCC1 ZINC000001374643 194109124 /nfs/dbraw/zinc/10/91/24/194109124.db2.gz LACJFDVDZBJVIS-QHCPKHFHSA-N 0 1 466.630 4.954 40 0 JJABMN CC[C@@H](c1nnnn1C(C)(C)CC)N(Cc1cc2ccc(OC)cc2[nH]c1=O)C1CCCCC1 ZINC000001374643 194109126 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JPEMRARTJNKTAG-ZNZIZOMTSA-N 0 1 472.541 4.925 40 0 JJABMN CCOc1ccccc1CNC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2cccc(C)c2)c1 ZINC000030865739 521499592 /nfs/dbraw/zinc/49/95/92/521499592.db2.gz KJNYCWPKKGBSTF-UHFFFAOYSA-N 0 1 458.967 4.778 40 0 JJABMN COc1cc(-c2nc3sc4c(c3c(=O)[nH]2)CCCC4)c(Br)c(Br)c1O ZINC000016194706 521901437 /nfs/dbraw/zinc/90/14/37/521901437.db2.gz PIJLRHPNZFSAOL-UHFFFAOYSA-N 0 1 486.185 4.770 40 0 JJABMN CC[C@H](c1nnnn1C[C@@H]1CCCO1)N(Cc1cc2cc(C)cc(C)c2[nH]c1=O)C1CCCCC1 ZINC000013501090 522980052 /nfs/dbraw/zinc/98/00/52/522980052.db2.gz NZJUJTGIPKBIGP-BJKOFHAPSA-N 0 1 478.641 4.596 40 0 JJABMN COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)[C@@H](C)Oc2cccc(Cl)c2)cc1 ZINC000044903160 523843777 /nfs/dbraw/zinc/84/37/77/523843777.db2.gz BDXJNHSIPXWBLA-MRXNPFEDSA-N 0 1 474.966 4.864 40 0 JJABMN COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)[C@@H](C)Oc2cccc(C)c2C)cc1 ZINC000020460769 523844295 /nfs/dbraw/zinc/84/42/95/523844295.db2.gz MRGZXUJHCJEOAF-LJQANCHMSA-N 0 1 468.575 4.827 40 0 JJABMN COc1ccc([C@@H](C)NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccc(C)cc3)c2)cc1 ZINC000020453235 525143727 /nfs/dbraw/zinc/14/37/27/525143727.db2.gz ARWJKMXIUOTIAL-MRXNPFEDSA-N 0 1 458.967 4.949 40 0 JJABMN CCOc1cc(NS(=O)(=O)c2ccc(Cl)cc2)c(OCC)cc1NC(=O)CC(C)C ZINC000000881478 553818043 /nfs/dbraw/zinc/81/80/43/553818043.db2.gz RUMCKAPHIJSBLR-UHFFFAOYSA-N 0 1 454.976 4.923 40 0 JJABMN CC(C)CCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)c1ccc(CN2CCCCC2)o1 ZINC000006552198 554551168 /nfs/dbraw/zinc/55/11/68/554551168.db2.gz SDEKEKLLLPTMQY-FQEVSTJZSA-N 0 1 457.590 4.598 40 0 JJABMN COc1ccc(Br)cc1S(=O)(=O)Nc1cccc(-c2cn3cccc(C)c3n2)c1 ZINC000008833852 554731257 /nfs/dbraw/zinc/73/12/57/554731257.db2.gz XHXJHDWLRGHCND-UHFFFAOYSA-N 0 1 472.364 4.882 40 0 JJABMN COc1ccc(N2Oc3c(O)n(-c4ccc(Cl)c(F)c4)c(O)c3[C@H]2c2ccccc2)cc1 ZINC000009019112 554866794 /nfs/dbraw/zinc/86/67/94/554866794.db2.gz ASXVFWBECPQAOH-YPAWHYETSA-N 0 1 452.869 4.539 40 0 JJABMN CC(C)[C@@H](c1nnnn1C(C)(C)C)N(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C1CCCCC1 ZINC000013498783 555424851 /nfs/dbraw/zinc/42/48/51/555424851.db2.gz LIKGROKFXDJIQG-DEOSSOPVSA-N 0 1 494.640 4.573 40 0 JJABMN CCC[C@@H](c1nnnn1C1CCCC1)N(Cc1cc2ccc(OC)cc2[nH]c1=O)C1CCCC1 ZINC000013499370 555430901 /nfs/dbraw/zinc/43/09/01/555430901.db2.gz FVAUECURARIGRD-DEOSSOPVSA-N 0 1 464.614 4.924 40 0 JJABMN CCC[C@H](c1nnnn1Cc1ccco1)N(Cc1cc2cccc(C)c2[nH]c1=O)C1CCCC1 ZINC000013500107 555436543 /nfs/dbraw/zinc/43/65/43/555436543.db2.gz SKAZZRNLDNHDKR-HSZRJFAPSA-N 0 1 460.582 4.750 40 0 JJABMN CCOc1ccc2[nH]c(=O)c(CN([C@H](c3nnnn3C(C)(C)C)C(C)C)C3CCCC3)cc2c1 ZINC000013500281 555438597 /nfs/dbraw/zinc/43/85/97/555438597.db2.gz TXPOSNDPQDAETP-QHCPKHFHSA-N 0 1 466.630 4.810 40 0 JJABMN Cc1cccc2cc(CN([C@H](c3nnnn3Cc3ccco3)C(C)C)C3CCCC3)c(=O)[nH]c12 ZINC000013500615 555442228 /nfs/dbraw/zinc/44/22/28/555442228.db2.gz SDVUNVKWLFGIFK-DEOSSOPVSA-N 0 1 460.582 4.606 40 0 JJABMN CC(C)[C@H](c1nnnn1C1CCCCC1)N(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C1CCCC1 ZINC000013500686 555442965 /nfs/dbraw/zinc/44/29/65/555442965.db2.gz FAANZFNZHNECPM-RUZDIDTESA-N 0 1 492.624 4.890 40 0 JJABMN CC[C@@H](c1nnnn1Cc1ccco1)N(Cc1cc2cc(C)ccc2[nH]c1=O)C1CCCCC1 ZINC000013501169 555448311 /nfs/dbraw/zinc/44/83/11/555448311.db2.gz GDRDCNSWGPTGOJ-DEOSSOPVSA-N 0 1 460.582 4.750 40 0 JJABMN COc1ccc(OC)c([C@H]2c3c(O)n(-c4cccc(Cl)c4C)c(O)c3ON2c2ccccc2)c1 ZINC000013786444 555619171 /nfs/dbraw/zinc/61/91/71/555619171.db2.gz GAZHQWQMDQVGHO-HJOGWXRNSA-N 0 1 478.932 4.717 40 0 JJABMN COC(=O)c1cccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3cccc(C)c3C)c2)c1 ZINC000010112228 555624978 /nfs/dbraw/zinc/62/49/78/555624978.db2.gz ZKNHUMKKBYQGDY-UHFFFAOYSA-N 0 1 472.950 4.797 40 0 JJABMN CCOC(=O)c1cccc(NC(=O)c2ccccc2NS(=O)(=O)c2ccc(C)cc2)c1C ZINC000010112286 555625301 /nfs/dbraw/zinc/62/53/01/555625301.db2.gz ORCMSMBHXXVUER-UHFFFAOYSA-N 0 1 452.532 4.533 40 0 JJABMN CC[C@@H]1CCCC[N@@H+]1CCCNC(=O)c1cc([N-]S(=O)(=O)c2ccccc2)ccc1Cl ZINC000020108938 555644340 /nfs/dbraw/zinc/64/43/40/555644340.db2.gz IERQGEFGWLUNBE-LJQANCHMSA-N 0 1 464.031 4.525 40 0 JJABMN CC[C@@H]1CCCC[N@H+]1CCCNC(=O)c1cc([N-]S(=O)(=O)c2ccccc2)ccc1Cl ZINC000020108938 555644342 /nfs/dbraw/zinc/64/43/42/555644342.db2.gz IERQGEFGWLUNBE-LJQANCHMSA-N 0 1 464.031 4.525 40 0 JJABMN Cc1cccc(NS(=O)(=O)c2cc(C(=O)Nc3ccccc3C(=O)NC(C)C)ccc2Cl)c1 ZINC000014153789 555710363 /nfs/dbraw/zinc/71/03/63/555710363.db2.gz WBYZUAIGCTVFFP-UHFFFAOYSA-N 0 1 485.993 4.840 40 0 JJABMN COc1ccc(C(=O)NC(=S)Nc2cc(Cl)cc(Cl)c2O)cc1Br ZINC000014270337 555762344 /nfs/dbraw/zinc/76/23/44/555762344.db2.gz HPYLOPXPBXVIOG-UHFFFAOYSA-N 0 1 450.141 4.597 40 0 JJABMN COc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(N4CCCCC4)cc3)cc2)c(OC)c1 ZINC000014396607 555802199 /nfs/dbraw/zinc/80/21/99/555802199.db2.gz VYURGIKYWVZRSY-UHFFFAOYSA-N 0 1 495.601 4.747 40 0 JJABMN Cc1ccc(NC(=O)N2Cc3[nH]cnc3C[C@H]2c2nc(-c3ccc(F)c(Cl)c3)no2)cc1 ZINC000015707322 555952897 /nfs/dbraw/zinc/95/28/97/555952897.db2.gz JUPZGPJCDSPENA-IBGZPJMESA-N 0 1 452.877 4.892 40 0 biogenic,in-vitro JJABMN O=C(Nc1cccc(F)c1)N1Cc2[nH]cnc2C[C@H]1c1nc(-c2ccc(F)c(Cl)c2)no1 ZINC000015707310 555952954 /nfs/dbraw/zinc/95/29/54/555952954.db2.gz XBESCHFTQNPZFW-SFHVURJKSA-N 0 1 456.840 4.723 40 0 biogenic,in-vitro JJABMN CCc1ccc2[nH]c(=O)c(CN([C@@H](CC)c3nnnn3C[C@@H]3CCCO3)C3CCCCC3)cc2c1 ZINC000013063670 556260775 /nfs/dbraw/zinc/26/07/75/556260775.db2.gz XWPKXZJYYWRRHC-ZCYQVOJMSA-N 0 1 478.641 4.542 40 0 JJABMN CC[C@@H](c1nnnn1C1CCCC1)N(Cc1cc2cc(OC)ccc2[nH]c1=O)C1CCCCC1 ZINC000013064046 556261509 /nfs/dbraw/zinc/26/15/09/556261509.db2.gz WBMRBCYTCCIQRH-DEOSSOPVSA-N 0 1 464.614 4.924 40 0 JJABMN Cc1cc(NC(=O)c2ccc(Br)cc2)c(C)c(S(=O)(=O)c2ccccc2)c1O ZINC000026786913 556263364 /nfs/dbraw/zinc/26/33/64/556263364.db2.gz IPDGVNMGSFKNCI-UHFFFAOYSA-N 0 1 460.349 4.857 40 0 JJABMN COc1ccc(S(=O)(=O)c2c(C)c(NC(=O)c3ccc(Br)cc3)cc(C)c2O)cc1 ZINC000026786927 556263397 /nfs/dbraw/zinc/26/33/97/556263397.db2.gz WFRQVGGKPOZLGZ-UHFFFAOYSA-N 0 1 490.375 4.865 40 0 JJABMN COc1ccc(Cl)cc1NS(=O)(=O)c1ccc2c(c1)C[C@H](C)N2C(=O)c1ccccc1 ZINC000028207009 556317701 /nfs/dbraw/zinc/31/77/01/556317701.db2.gz KGVRCKOHBOJSGS-HNNXBMFYSA-N 0 1 456.951 4.741 40 0 JJABMN O=C(NC(=S)Nc1cc(Br)c(O)c(Br)c1)c1cccc(Cl)c1 ZINC000032116385 556423231 /nfs/dbraw/zinc/42/32/31/556423231.db2.gz WJQLHTHLWPNPKA-UHFFFAOYSA-N 0 1 464.566 4.697 40 0 JJABMN CC(C)Oc1ccc(C(=O)NC(=S)Nc2cc(Br)c(O)c(Br)c2)cc1 ZINC000032116432 556423619 /nfs/dbraw/zinc/42/36/19/556423619.db2.gz CWMKQXPBEFXRPR-UHFFFAOYSA-N 0 1 488.201 4.831 40 0 JJABMN Cn1c(C[C@H]2C[N@@H+](Cc3ccccc3OC(F)(F)F)CC[C@H]2CC(=O)[O-])nc2ccccc21 ZINC000514288498 560034771 /nfs/dbraw/zinc/03/47/71/560034771.db2.gz BMDGALMXLLBCMR-WMZOPIPTSA-N 0 1 461.484 4.627 40 0 biogenic,in-vitro JJABMN Cn1nc(-c2ccc3ccccc3c2)cc1[C@H]1C[N@H+]2CC[C@H]1C[C@@H]2CNC(=O)c1cccs1 ZINC000008635464 565099201 /nfs/dbraw/zinc/09/92/01/565099201.db2.gz PCWWVOQRSCWIAS-WWNPGLIZSA-N 0 1 456.615 4.910 40 0 biogenic,in-vitro JJABMN Cn1nc(-c2ccc3ccccc3c2)cc1[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)c1cccs1 ZINC000008635464 565099210 /nfs/dbraw/zinc/09/92/10/565099210.db2.gz PCWWVOQRSCWIAS-WWNPGLIZSA-N 0 1 456.615 4.910 40 0 biogenic,in-vitro JJABMN CCOc1cc(COc2ccccc2C=C2C(=O)NC(=O)NC2=O)ccc1OCc1ccccc1 ZINC000033718976 569631721 /nfs/dbraw/zinc/63/17/21/569631721.db2.gz WSYDQXOVXVITMU-UHFFFAOYSA-N 0 1 472.497 4.833 40 0 JJABMN CCC[C@@H](c1nnnn1C[C@H]1CCCO1)N(Cc1cc2cc(C)cc(C)c2[nH]c1=O)C1CCCC1 ZINC000033937297 569638813 /nfs/dbraw/zinc/63/88/13/569638813.db2.gz JAXYRMNIPTUFFH-RPWUZVMVSA-N 0 1 478.641 4.596 40 0 JJABMN COc1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccccc3C)c2)cc1OC ZINC000034869930 569668291 /nfs/dbraw/zinc/66/82/91/569668291.db2.gz VWUSSWVEQUTJIO-UHFFFAOYSA-N 0 1 460.939 4.719 40 0 JJABMN CCOc1cc(/C=C2\SC(=O)N(Cc3ccc(F)cc3Cl)C2=O)cc([N+](=O)[O-])c1O ZINC000035132478 569675533 /nfs/dbraw/zinc/67/55/33/569675533.db2.gz GWJVIADYVQTXQI-APSNUPSMSA-N 0 1 452.847 4.728 40 0 JJABMN Cc1ccc(NC(=O)COc2ccc(C=C3C(=O)NC(=O)N(Cc4ccco4)C3=O)cc2Cl)cc1 ZINC000035147776 569676105 /nfs/dbraw/zinc/67/61/05/569676105.db2.gz YTSJWPMBDKGMLB-YBFXNURJSA-N 0 1 493.903 4.761 40 0 JJABMN CCOC(=O)c1c2c(sc1NC(=O)CSc1nc(-c3cccc(C)c3)n[nH]1)CCCC2 ZINC000035404187 569691502 /nfs/dbraw/zinc/69/15/02/569691502.db2.gz VIBDDIJWTBJQBI-UHFFFAOYSA-N 0 1 456.593 4.628 40 0 JJABMN COc1cccc([C@H]2c3c(O)n(-c4ccc(Cl)c(F)c4)c(O)c3ON2c2ccccc2)c1 ZINC000100948535 569777628 /nfs/dbraw/zinc/77/76/28/569777628.db2.gz PCGMEDOSPGFPJK-FSSWDIPSSA-N 0 1 452.869 4.539 40 0 JJABMN CCCOc1ccc([C@H]2c3c(O)n(-c4ccccc4)c(O)c3ON2c2ccccc2)cc1OCC ZINC000101156433 569784862 /nfs/dbraw/zinc/78/48/62/569784862.db2.gz ATHOVTVQXVQWNU-GSDHBNRESA-N 0 1 472.541 4.925 40 0 JJABMN CCCOc1ccc([C@H]2[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@H]3ON2c2ccccc2)cc1OCC ZINC000101156433 569784864 /nfs/dbraw/zinc/78/48/64/569784864.db2.gz ATHOVTVQXVQWNU-GSDHBNRESA-N 0 1 472.541 4.925 40 0 JJABMN COc1cc2cc(CNc3ccc4[nH]c(-c5ccc6nc[nH]c6c5)nc4c3)c(=O)[nH]c2cc1OC ZINC000038269798 569801230 /nfs/dbraw/zinc/80/12/30/569801230.db2.gz IDUHUDZNHJJBKQ-UHFFFAOYSA-N 0 1 466.501 4.577 40 0 JJABMN Cc1ccc(C)c([N-]S(=O)(=O)c2ccc(NC(=O)C3CC[NH+](Cc4ccccc4)CC3)cc2)c1 ZINC000039757328 569811513 /nfs/dbraw/zinc/81/15/13/569811513.db2.gz SGTZLCCDZUHYGC-UHFFFAOYSA-N 0 1 477.630 4.955 40 0 JJABMN CCCCOc1ccc([C@H]2[C@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]3ON2c2ccccc2)cc1OC ZINC000102745185 569819740 /nfs/dbraw/zinc/81/97/40/569819740.db2.gz JPEMRARTJNKTAG-UODIDJSMSA-N 0 1 472.541 4.925 40 0 JJABMN COc1ccc([C@H]2c3c(O)n(-c4ccccc4)c(O)c3ON2c2ccccc2)cc1Br ZINC000102766664 569823031 /nfs/dbraw/zinc/82/30/31/569823031.db2.gz KCPNSCLXHOLDPK-BHIFYINESA-N 0 1 479.330 4.509 40 0 JJABMN C[C@@H]1CN2C(=N[C@H](c3ccccn3)[C@@H]2c2cc(Cl)c(O)c(I)c2)S1 ZINC000222604084 569886785 /nfs/dbraw/zinc/88/67/85/569886785.db2.gz JCYGSLIZJJWIDS-ZWZTZDBGSA-N 0 1 471.751 4.635 40 0 JJABMN CSc1nnc(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3cc(C)ccc3C)c2)s1 ZINC000223086643 569899049 /nfs/dbraw/zinc/89/90/49/569899049.db2.gz ZCZNEEPITZGMEJ-UHFFFAOYSA-N 0 1 469.013 4.583 40 0 JJABMN Cc1ccccc1NS(=O)(=O)c1cc(C(=O)NCCOc2ccc(Cl)cc2)ccc1Cl ZINC000223956300 569928333 /nfs/dbraw/zinc/92/83/33/569928333.db2.gz NXMRZBGMGWOZJN-UHFFFAOYSA-N 0 1 479.385 4.911 40 0 JJABMN Cc1cccc(NS(=O)(=O)c2cc(C(=O)NCCc3ccc(F)cc3)ccc2Cl)c1C ZINC000223963116 569928652 /nfs/dbraw/zinc/92/86/52/569928652.db2.gz XUXVKSIWPXMLOL-UHFFFAOYSA-N 0 1 460.958 4.869 40 0 JJABMN COc1ccc(OCCNC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3cc(C)ccc3C)c2)cc1 ZINC000223968200 569928796 /nfs/dbraw/zinc/92/87/96/569928796.db2.gz MPYJROCTDMXKMJ-UHFFFAOYSA-N 0 1 488.993 4.575 40 0 JJABMN Cc1cc(C)cc(OCCNC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccccc3)c2)c1 ZINC000224073653 569932451 /nfs/dbraw/zinc/93/24/51/569932451.db2.gz BBLMAVAVSQHRGQ-UHFFFAOYSA-N 0 1 458.967 4.566 40 0 JJABMN Cc1cc(C)cc([N-]S(=O)(=O)c2cc(C(=O)NCc3cccc(C[NH+]4CCCC4)c3)ccc2C)c1 ZINC000224608096 569950532 /nfs/dbraw/zinc/95/05/32/569950532.db2.gz IAVCXKYQULAOKJ-UHFFFAOYSA-N 0 1 491.657 4.938 40 0 JJABMN Cc1ccc(C(=O)Nc2nnc(S(=O)(=O)N[C@@H]3CC4(CCCCC4)Oc4ccccc43)s2)cc1 ZINC000224726151 569954905 /nfs/dbraw/zinc/95/49/05/569954905.db2.gz RYBQXSZNCUGVIY-LJQANCHMSA-N 0 1 498.630 4.604 40 0 JJABMN O=C(NCc1ccccc1C[NH+]1CCCC1)c1ccc([N-]S(=O)(=O)c2ccccc2)cc1Cl ZINC000224786712 569957562 /nfs/dbraw/zinc/95/75/62/569957562.db2.gz RENKODAHTVNKGQ-UHFFFAOYSA-N 0 1 484.021 4.667 40 0 JJABMN Cc1cc(C(=O)NCc2ccccc2C[NH+]2CCCCC2)ccc1[N-]S(=O)(=O)c1ccccc1 ZINC000224826481 569959416 /nfs/dbraw/zinc/95/94/16/569959416.db2.gz XWPGCWDGAIXECM-UHFFFAOYSA-N 0 1 477.630 4.712 40 0 JJABMN Cc1cccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(N4CCOCC4)cc3)ccc2Cl)c1 ZINC000224994354 569967973 /nfs/dbraw/zinc/96/79/73/569967973.db2.gz YVNXGOOHMYDWHD-UHFFFAOYSA-N 0 1 485.993 4.538 40 0 JJABMN COc1ccc(S(=O)(=O)Nc2cc(OC)c(Cl)cc2OC)cc1NC(=O)c1ccc(C)cc1 ZINC000408598384 569968079 /nfs/dbraw/zinc/96/80/79/569968079.db2.gz 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Cc1ccccc1NS(=O)(=O)c1cc(C(=O)NCC2(c3ccccc3)CCOCC2)ccc1Cl ZINC000225530717 570003000 /nfs/dbraw/zinc/00/30/00/570003000.db2.gz GKTROYMHOSTGSO-UHFFFAOYSA-N 0 1 499.032 4.927 40 0 JJABMN CC[C@H](Oc1ccc(C)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2cc(OC)ccc2OC)cc1 ZINC000408680518 570012292 /nfs/dbraw/zinc/01/22/92/570012292.db2.gz MWFFRSFHSKCEEI-QHCPKHFHSA-N 0 1 484.574 4.609 40 0 JJABMN CC[C@@H](Oc1ccc(C)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(OC)cc2OC)cc1 ZINC000408682550 570012984 /nfs/dbraw/zinc/01/29/84/570012984.db2.gz ZARDUYGDUUNIHN-HSZRJFAPSA-N 0 1 484.574 4.609 40 0 JJABMN COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)[C@@H](C)Oc2cc(C)cc(C)c2)cc1 ZINC000408694450 570016922 /nfs/dbraw/zinc/01/69/22/570016922.db2.gz HLJAQDOQJLHOQM-LJQANCHMSA-N 0 1 468.575 4.827 40 0 JJABMN COc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@@H](C)Oc3ccc(C)cc3C)cc2)c(OC)c1 ZINC000408695920 570018234 /nfs/dbraw/zinc/01/82/34/570018234.db2.gz UYDHWQOXPVLMIU-GOSISDBHSA-N 0 1 484.574 4.527 40 0 JJABMN CC(C)Oc1ccccc1NS(=O)(=O)c1ccc2c(c1)sc(=O)n2Cc1ccccc1 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40 0 JJABMN Cc1cccc(C[NH+]2CCC(C(=O)Nc3ccc(S(=O)(=O)[N-]c4ccccc4C)cc3)CC2)c1 ZINC000009063058 554880752 /nfs/dbraw/zinc/88/07/52/554880752.db2.gz LFBDCXCTURIRDC-UHFFFAOYSA-N 0 1 477.630 4.955 40 0 JJABMN CCc1ccc2[nH]c(=O)c(CN([C@@H](c3nnnn3C(C)(C)C)C(C)C)C3CCCC3)cc2c1 ZINC000013498429 555420470 /nfs/dbraw/zinc/42/04/70/555420470.db2.gz IKSAUBHTVWXVRO-HSZRJFAPSA-N 0 1 450.631 4.974 40 0 JJABMN Cc1ccc2cc(CN([C@@H](c3nnnn3C[C@@H]3CCCO3)C(C)C)C3CCCCC3)c(=O)[nH]c2c1 ZINC000013498538 555421518 /nfs/dbraw/zinc/42/15/18/555421518.db2.gz SSLYUKPIBCOVNP-UKILVPOCSA-N 0 1 478.641 4.534 40 0 JJABMN COc1ccc2cc(CN([C@@H](c3nnnn3Cc3ccco3)C(C)C)C3CCCCC3)c(=O)[nH]c2c1 ZINC000013498767 555424125 /nfs/dbraw/zinc/42/41/25/555424125.db2.gz ADAHZOHLLBSFRX-RUZDIDTESA-N 0 1 490.608 4.697 40 0 JJABMN COc1ccc2cc(CN([C@H](c3nnnn3Cc3ccco3)C(C)C)C3CCCCC3)c(=O)[nH]c2c1 ZINC000013498766 555424273 /nfs/dbraw/zinc/42/42/73/555424273.db2.gz ADAHZOHLLBSFRX-VWLOTQADSA-N 0 1 490.608 4.697 40 0 JJABMN CCC[C@H](c1nnnn1C[C@@H]1CCCO1)N(Cc1cc2ccc(C)cc2[nH]c1=O)C1CCCCC1 ZINC000013499303 555430346 /nfs/dbraw/zinc/43/03/46/555430346.db2.gz UUVFJJYWKDUWRE-UKILVPOCSA-N 0 1 478.641 4.678 40 0 JJABMN CCC[C@@H](c1nnnn1C[C@@H]1CCCO1)N(Cc1cc2c(C)cc(C)cc2[nH]c1=O)C1CCCCC1 ZINC000013499582 555432910 /nfs/dbraw/zinc/43/29/10/555432910.db2.gz YNCQMVVZCYBUEJ-OZXSUGGESA-N 0 1 492.668 4.987 40 0 JJABMN CCC[C@@H](c1nnnn1C[C@@H]1CCCO1)N(Cc1cc2cc(C)ccc2[nH]c1=O)C1CCCCC1 ZINC000013500162 555437214 /nfs/dbraw/zinc/43/72/14/555437214.db2.gz AOMGFNKEJMBVMM-ZCYQVOJMSA-N 0 1 478.641 4.678 40 0 JJABMN CCC[C@H](c1nnnn1C(C)(C)C)N(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C1CCCCC1 ZINC000013500197 555437830 /nfs/dbraw/zinc/43/78/30/555437830.db2.gz WAROKDXYIGPJSE-OAQYLSRUSA-N 0 1 480.613 4.674 40 0 JJABMN Cc1cccc2cc(CN([C@@H](c3nnnn3Cc3ccco3)C(C)C)C3CCCC3)c(=O)[nH]c12 ZINC000013500614 555442090 /nfs/dbraw/zinc/44/20/90/555442090.db2.gz SDVUNVKWLFGIFK-XMMPIXPASA-N 0 1 460.582 4.606 40 0 JJABMN Cc1ccc2[nH]c(=O)c(CN([C@H](c3nnnn3Cc3ccco3)C(C)C)C3CCCCC3)cc2c1 ZINC000013500653 555442580 /nfs/dbraw/zinc/44/25/80/555442580.db2.gz ZLAPBYUWORMBAJ-VWLOTQADSA-N 0 1 474.609 4.996 40 0 JJABMN CC[C@@H](c1nnnn1C(C)(C)CC)N(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C1CCCCC1 ZINC000013501207 555448100 /nfs/dbraw/zinc/44/81/00/555448100.db2.gz MDULJEMFACCAQB-NRFANRHFSA-N 0 1 480.613 4.674 40 0 JJABMN COc1ccc(Cl)cc1-c1n[nH]c(SCC(=O)Nc2cccc(Br)c2)n1 ZINC000019929197 555545911 /nfs/dbraw/zinc/54/59/11/555545911.db2.gz AMGHNAUHZLCLQM-UHFFFAOYSA-N 0 1 453.749 4.627 40 0 JJABMN Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)[C@H](C)Sc3ccc(Cl)cc3)cc2)n1 ZINC000019934614 555551891 /nfs/dbraw/zinc/55/18/91/555551891.db2.gz BAOAUUWRNWQASG-HNNXBMFYSA-N 0 1 477.011 4.667 40 0 JJABMN COc1cccc([C@H]2c3c(O)n(-c4cccc(Br)c4)c(O)c3ON2c2ccccc2)c1 ZINC000013648337 555552607 /nfs/dbraw/zinc/55/26/07/555552607.db2.gz DTCMDRMUZCKVQO-FSSWDIPSSA-N 0 1 479.330 4.509 40 0 JJABMN COC(=O)c1ccc([C@H]2c3c(O)n(-c4ccc(Cl)c(Cl)c4)c(O)c3ON2c2ccccc2)cc1 ZINC000013750849 555609463 /nfs/dbraw/zinc/60/94/63/555609463.db2.gz LAPBPRQUNKXYNB-FSSWDIPSSA-N 0 1 497.334 4.831 40 0 JJABMN COc1ccc([C@H]2c3c(O)n(-c4cccc(Cl)c4C)c(O)c3ON2c2ccccc2)c(OC)c1 ZINC000013777711 555617131 /nfs/dbraw/zinc/61/71/31/555617131.db2.gz RMYQZKPQVRPYLQ-HJOGWXRNSA-N 0 1 478.932 4.717 40 0 JJABMN CCOc1ccc(CNC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccccc3C)c2)cc1 ZINC000010112412 555625711 /nfs/dbraw/zinc/62/57/11/555625711.db2.gz YAHBWSKKBTXLLC-UHFFFAOYSA-N 0 1 458.967 4.778 40 0 JJABMN CC(C)NC(=O)c1ccccc1NC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2)c1 ZINC000014153717 555710138 /nfs/dbraw/zinc/71/01/38/555710138.db2.gz OBKBLNIHPWIIII-UHFFFAOYSA-N 0 1 471.966 4.531 40 0 JJABMN CCCNC(=O)c1ccccc1NC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2)c1 ZINC000014153787 555710257 /nfs/dbraw/zinc/71/02/57/555710257.db2.gz ASKZTILQTOZVJP-UHFFFAOYSA-N 0 1 471.966 4.533 40 0 JJABMN Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)N3CCN(c4ccccc4)CC3)ccc2Cl)c1 ZINC000014154757 555712266 /nfs/dbraw/zinc/71/22/66/555712266.db2.gz WYBBWLSHTQOCFU-UHFFFAOYSA-N 0 1 484.021 4.720 40 0 JJABMN CCCNC(=O)c1ccccc1NC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccc(C)cc2)c1 ZINC000014155846 555714596 /nfs/dbraw/zinc/71/45/96/555714596.db2.gz JHSNRJQJFDDOCZ-UHFFFAOYSA-N 0 1 485.993 4.841 40 0 JJABMN CC[C@H](Oc1ccc(OC)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2cc(C)ccc2OC)cc1 ZINC000014396316 555802226 /nfs/dbraw/zinc/80/22/26/555802226.db2.gz PWWIJVRGSMDJBN-QHCPKHFHSA-N 0 1 484.574 4.609 40 0 JJABMN Cc1nccn1-c1ccc(CNC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccccc3)c2)cc1 ZINC000022523095 555931000 /nfs/dbraw/zinc/93/10/00/555931000.db2.gz LOPVQVLYKMRUSW-UHFFFAOYSA-N 0 1 480.977 4.565 40 0 JJABMN O=C(Nc1cccc(F)c1)N1Cc2[nH]cnc2C[C@H]1c1nc(-c2ccc(C(F)(F)F)cc2)no1 ZINC000015675774 555934663 /nfs/dbraw/zinc/93/46/63/555934663.db2.gz IOKNCXCHGBJBQO-SFHVURJKSA-N 0 1 472.402 4.949 40 0 biogenic,in-vitro JJABMN c1ccc(C(c2ccccc2)N2CCN([C@H](c3nnnn3C3CCCC3)c3cccnc3)CC2)cc1 ZINC000022931179 555984191 /nfs/dbraw/zinc/98/41/91/555984191.db2.gz QJZHCHHRWOQDDR-NDEPHWFRSA-N 0 1 479.632 4.680 40 0 JJABMN CCOc1ccc([C@H]2[C@H]3C(=O)N(c4ccc(OCC)cc4)C(=O)[C@H]3ON2c2ccccc2)cc1 ZINC000017723198 556264599 /nfs/dbraw/zinc/26/45/99/556264599.db2.gz GSABNNPPGFSLPR-DSITVLBTSA-N 0 1 458.514 4.535 40 0 JJABMN COc1ccc([C@H]2c3c(O)n(-c4cccc(C)c4)c(O)c3ON2c2ccccc2)cc1Br ZINC000018101174 556287789 /nfs/dbraw/zinc/28/77/89/556287789.db2.gz BVVWUAPNOGNLQI-VJBWXMMDSA-N 0 1 493.357 4.817 40 0 JJABMN CC[C@@H](Oc1ccc(F)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2cc(C)ccc2OC)cc1 ZINC000030848511 556376467 /nfs/dbraw/zinc/37/64/67/556376467.db2.gz WJFUHPPLBBESAP-JOCHJYFZSA-N 0 1 472.538 4.740 40 0 JJABMN O=C([O-])C[C@@H]1CC[N@@H+](Cc2ccccc2OC(F)(F)F)C[C@@H]1Cc1nc2cc(F)ccc2[nH]1 ZINC000514289673 560032095 /nfs/dbraw/zinc/03/20/95/560032095.db2.gz YBPDEZXATSQKBO-HOCLYGCPSA-N 0 1 465.447 4.756 40 0 biogenic,in-vitro JJABMN O=C([O-])C[C@@H]1CC[N@H+](Cc2ccccc2OC(F)(F)F)C[C@@H]1Cc1nc2ccc(F)cc2[nH]1 ZINC000514289673 560032096 /nfs/dbraw/zinc/03/20/96/560032096.db2.gz YBPDEZXATSQKBO-HOCLYGCPSA-N 0 1 465.447 4.756 40 0 biogenic,in-vitro JJABMN O=C([O-])C[C@@H]1CC[N@@H+](Cc2ccccc2OC(F)(F)F)C[C@@H]1Cc1nc2ccc(F)cc2[nH]1 ZINC000514289673 560032097 /nfs/dbraw/zinc/03/20/97/560032097.db2.gz YBPDEZXATSQKBO-HOCLYGCPSA-N 0 1 465.447 4.756 40 0 biogenic,in-vitro JJABMN COc1ccc2[nH]c(C[C@H]3C[N@@H+](Cc4ccc(C(F)(F)F)cc4)CC[C@H]3CC(=O)[O-])nc2c1 ZINC000514289417 560032515 /nfs/dbraw/zinc/03/25/15/560032515.db2.gz SMFVPULHZKWYMF-IRXDYDNUSA-N 0 1 461.484 4.746 40 0 biogenic,in-vitro JJABMN COc1ccc2nc(C[C@H]3C[N@H+](Cc4ccc(C(F)(F)F)cc4)CC[C@H]3CC(=O)[O-])[nH]c2c1 ZINC000514289417 560032516 /nfs/dbraw/zinc/03/25/16/560032516.db2.gz SMFVPULHZKWYMF-IRXDYDNUSA-N 0 1 461.484 4.746 40 0 biogenic,in-vitro JJABMN COc1ccc2nc(C[C@H]3C[N@@H+](Cc4ccc(C(F)(F)F)cc4)CC[C@H]3CC(=O)[O-])[nH]c2c1 ZINC000514289417 560032517 /nfs/dbraw/zinc/03/25/17/560032517.db2.gz SMFVPULHZKWYMF-IRXDYDNUSA-N 0 1 461.484 4.746 40 0 biogenic,in-vitro JJABMN CCOC(=O)c1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3cccc(C)c3)c2)cc1 ZINC000033529312 569627446 /nfs/dbraw/zinc/62/74/46/569627446.db2.gz CJWPKKIAAUAVEQ-UHFFFAOYSA-N 0 1 472.950 4.878 40 0 JJABMN COc1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccccc3C)c2)c(OC)c1 ZINC000033788510 569635134 /nfs/dbraw/zinc/63/51/34/569635134.db2.gz SKXAJIXGPBJDGM-UHFFFAOYSA-N 0 1 460.939 4.719 40 0 JJABMN COc1cc(C=C2C(=O)NC(=S)N(c3ccc(Cl)c(Cl)c3)C2=O)ccc1OCC#N ZINC000035151678 569676197 /nfs/dbraw/zinc/67/61/97/569676197.db2.gz NMFTYGCUTNJRGS-MDWZMJQESA-N 0 1 462.314 4.576 40 0 JJABMN COc1ccccc1[C@H]1c2c(O)n(-c3ccc(Br)cc3)c(O)c2ON1c1ccccc1 ZINC000085994244 569716863 /nfs/dbraw/zinc/71/68/63/569716863.db2.gz YWWIZTJUVAVILE-FKBYEOEOSA-N 0 1 479.330 4.509 40 0 JJABMN COc1ccc([C@H]2c3c(O)n(-c4ccc(Cl)c(F)c4)c(O)c3ON2c2ccc(OC)cc2)cc1 ZINC000100885304 569774267 /nfs/dbraw/zinc/77/42/67/569774267.db2.gz XGWGFGYXGUMXJS-VABKMULXSA-N 0 1 482.895 4.547 40 0 JJABMN Cc1cc(Br)ccc1NC(=O)CSc1nc(-c2cc(Br)ccc2O)n[nH]1 ZINC000038179298 569800003 /nfs/dbraw/zinc/80/00/03/569800003.db2.gz KWWNLQSKCMSQTH-UHFFFAOYSA-N 0 1 498.200 4.742 40 0 JJABMN CC[C@H](Oc1cccc(C)c1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(OC)cc2OC)cc1 ZINC000038752916 569806361 /nfs/dbraw/zinc/80/63/61/569806361.db2.gz FRVSBJUWLGZPCQ-QHCPKHFHSA-N 0 1 484.574 4.609 40 0 JJABMN O=C(C1CCN(Cc2cccc(Cl)c2)CC1)N1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000039763450 569811718 /nfs/dbraw/zinc/81/17/18/569811718.db2.gz JILXBOQKFJBHSK-UHFFFAOYSA-N 0 1 465.947 4.920 40 0 JJABMN O=C(Nc1ccc(I)cc1)C1CCN(Cc2cccc(Cl)c2)CC1 ZINC000039773146 569811908 /nfs/dbraw/zinc/81/19/08/569811908.db2.gz AZYIDGYAYFRLSA-UHFFFAOYSA-N 0 1 454.739 4.795 40 0 JJABMN COc1cccc([C@H]2c3c(O)n(-c4ccc(Br)cc4)c(O)c3ON2c2ccccc2)c1 ZINC000102724200 569817492 /nfs/dbraw/zinc/81/74/92/569817492.db2.gz MUXSDIFQXNKICF-FDFHNCONSA-N 0 1 479.330 4.509 40 0 JJABMN COc1cc([C@H]2c3c(O)n(-c4ccc(Cl)cc4)c(O)c3ON2c2ccc(Cl)cc2)ccc1O ZINC000102754784 569821320 /nfs/dbraw/zinc/82/13/20/569821320.db2.gz DATOMUUNBYGINO-BHIFYINESA-N 0 1 485.323 4.759 40 0 JJABMN COc1ccc([C@H]2c3c(O)n(-c4ccccc4C)c(O)c3ON2c2ccccc2)cc1Br ZINC000102764412 569822637 /nfs/dbraw/zinc/82/26/37/569822637.db2.gz YRLAJCYNFMQPET-XPWALMASSA-N 0 1 493.357 4.817 40 0 JJABMN COC(=O)c1cn(C(=O)c2ccc(Cl)c(S(=O)(=O)Nc3cccc(C)c3)c2)c2ccccc12 ZINC000222594699 569886630 /nfs/dbraw/zinc/88/66/30/569886630.db2.gz FHLRORQVLIEHBV-UHFFFAOYSA-N 0 1 482.945 4.879 40 0 JJABMN Cc1cccc(NS(=O)(=O)c2cc(C(=O)N[C@@H](C)c3ccc4c(c3)OCCO4)ccc2Cl)c1 ZINC000222682438 569888432 /nfs/dbraw/zinc/88/84/32/569888432.db2.gz HNOFMDHDOSGKFJ-INIZCTEOSA-N 0 1 486.977 4.711 40 0 JJABMN Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2C2CCCCC2)c(C)n1CCCN1CCOCC1 ZINC000223091652 569899210 /nfs/dbraw/zinc/89/92/10/569899210.db2.gz SIWLFQNDAXUWTH-CLJLJLNGSA-N 0 1 481.710 4.527 40 0 JJABMN Cc1ccccc1NS(=O)(=O)c1cc(C(=O)NCCOc2ccccc2Cl)ccc1Cl ZINC000223956372 569928344 /nfs/dbraw/zinc/92/83/44/569928344.db2.gz ITANNLNLAUVNCC-UHFFFAOYSA-N 0 1 479.385 4.911 40 0 JJABMN CCc1ccc(OCCNC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3cccc(C)c3)c2)cc1 ZINC000223959404 569928511 /nfs/dbraw/zinc/92/85/11/569928511.db2.gz VQFOTAQBXVARDF-UHFFFAOYSA-N 0 1 472.994 4.820 40 0 JJABMN Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCCOc3ccc(C)cc3C)ccc2Cl)cc1 ZINC000223961695 569928568 /nfs/dbraw/zinc/92/85/68/569928568.db2.gz MJIVSEZQPRLSDV-UHFFFAOYSA-N 0 1 472.994 4.875 40 0 JJABMN Cc1cccc(NS(=O)(=O)c2cc(C(=O)NCCOCc3ccccc3)ccc2Cl)c1C ZINC000223963523 569928635 /nfs/dbraw/zinc/92/86/35/569928635.db2.gz VSXNIYXZCJLDRM-UHFFFAOYSA-N 0 1 472.994 4.704 40 0 JJABMN Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(F)cc2)c(C)n1CCCN1CCOCC1 ZINC000224395899 569943143 /nfs/dbraw/zinc/94/31/43/569943143.db2.gz ADXMFCZKOMVOOL-UIOOFZCWSA-N 0 1 493.652 4.538 40 0 JJABMN Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)NCc3cccc(C[NH+]4CCCC4)c3)ccc2C)cc1 ZINC000224607878 569950452 /nfs/dbraw/zinc/95/04/52/569950452.db2.gz BBQMRLUZHXNBCX-UHFFFAOYSA-N 0 1 477.630 4.630 40 0 JJABMN Cc1ccc(C(=O)NCc2cccc(C[NH+]3CCCCC3)c2)cc1[N-]S(=O)(=O)c1ccccc1 ZINC000224668501 569953000 /nfs/dbraw/zinc/95/30/00/569953000.db2.gz VLWCAPZOBZALAB-UHFFFAOYSA-N 0 1 477.630 4.712 40 0 JJABMN Cc1ccc(S(=O)(=O)[N-]c2ccc(Cl)c(C(=O)NCc3ccccc3C[NH+]3CCCC3)c2)cc1 ZINC000224786651 569957536 /nfs/dbraw/zinc/95/75/36/569957536.db2.gz KRCFHIFNDLENLO-UHFFFAOYSA-N 0 1 498.048 4.975 40 0 JJABMN Cc1ccc(S(=O)(=O)[N-]c2ccc(C(=O)NCc3ccccc3C[NH+]3CCCCC3)cc2)cc1 ZINC000224822055 569959191 /nfs/dbraw/zinc/95/91/91/569959191.db2.gz AWFMBYACXQOWHC-UHFFFAOYSA-N 0 1 477.630 4.712 40 0 JJABMN Cc1cccc(N2CCN(C(=O)c3ccc(Cl)c(S(=O)(=O)Nc4ccccc4)c3)CC2)c1C ZINC000408603752 569970095 /nfs/dbraw/zinc/97/00/95/569970095.db2.gz FTCIYJAMXQDKQK-UHFFFAOYSA-N 0 1 484.021 4.720 40 0 JJABMN CCOc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)ccc3OC)cc2)cc1OCC ZINC000225061050 569972621 /nfs/dbraw/zinc/97/26/21/569972621.db2.gz TWXRZSIEFFQCLL-UHFFFAOYSA-N 0 1 484.574 4.854 40 0 JJABMN COCCNC(=O)c1cc(S(=O)(=O)Nc2cc(Cl)ccc2Oc2ccccc2)ccc1C ZINC000408623591 569979383 /nfs/dbraw/zinc/97/93/83/569979383.db2.gz PCZPWASJZDSSAT-UHFFFAOYSA-N 0 1 474.966 4.618 40 0 JJABMN O=C(Nc1nnc(S(=O)(=O)Nc2cc(Cl)ccc2Cl)s1)c1ccccc1Cl ZINC000225755757 570020358 /nfs/dbraw/zinc/02/03/58/570020358.db2.gz HWWPVHWQKICNHO-UHFFFAOYSA-N 0 1 463.755 4.551 40 0 JJABMN COc1ccccc1N1CCN(C[C@@H](O)COCCOc2ccc(C(C)(C)C)cc2C(C)(C)C)CC1 ZINC000226070536 570035702 /nfs/dbraw/zinc/03/57/02/570035702.db2.gz CZRDXMKFGHMVFH-XMMPIXPASA-N 0 1 498.708 4.869 40 0 JJABMN COc1ccc(CSCC(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)ccc3OC)cc2)cc1 ZINC000408927443 570078914 /nfs/dbraw/zinc/07/89/14/570078914.db2.gz VDCFQDAYWOJZBH-UHFFFAOYSA-N 0 1 486.615 4.685 40 0 JJABMN C=C1N=C(SCc2cccc(C)c2)N[C@H](c2cc(OC)c(OC)c(OC)c2)C1C(=O)OCC ZINC000408986481 570092503 /nfs/dbraw/zinc/09/25/03/570092503.db2.gz COKDIKUAJSFCSH-JOCHJYFZSA-N 0 1 470.591 4.792 40 0 JJABMN C=C1N=C(SCC(=O)Nc2ccc(C)c(Cl)c2)N[C@@H](c2ccccc2)C1C(=O)OCC ZINC000408992668 570094579 /nfs/dbraw/zinc/09/45/79/570094579.db2.gz UPAMHMJKAGUFGR-NRFANRHFSA-N 0 1 457.983 4.858 40 0 JJABMN CCOC(=O)[C@@H](C)N1C(=O)SC(=Cc2ccc(Sc3nc4ccc(C)cc4[nH]3)o2)C1=O ZINC000409009396 570099079 /nfs/dbraw/zinc/09/90/79/570099079.db2.gz FGAUGMGMQIZPDO-HMHNVIDESA-N 0 1 457.533 4.603 40 0 JJABMN Cc1cc(C)c2[nH]c(=O)c(CN([C@@H](c3nnnn3C[C@H]3CCCO3)C(C)C)C3CCCC3)cc2c1 ZINC000253500294 570101396 /nfs/dbraw/zinc/10/13/96/570101396.db2.gz AOKSMOHJHAEEEE-ILBGXUMGSA-N 0 1 478.641 4.865 40 0 JJABMN CC1(C)Oc2ccc(O)cc2[C@H]2O[C@H]3CC[N@@H+](Cc4ccc(-c5ccc(C(=O)[O-])c(O)c5)o4)[C@@H]3C[C@@H]21 ZINC000257203086 570108742 /nfs/dbraw/zinc/10/87/42/570108742.db2.gz AOQIAYOOPXAIGA-LHYMKVENSA-N 0 1 491.540 4.948 40 0 JJABMN Cc1nc2ccc(CCC(=O)N3CCCC[C@@H]3C3CCN(C(=O)Cc4ccccc4F)CC3)cc2[nH]1 ZINC000257203924 570108995 /nfs/dbraw/zinc/10/89/95/570108995.db2.gz ASFLNNNFCIPTDH-HHHXNRCGSA-N 0 1 490.623 4.805 40 0 JJABMN COc1ccc(-c2ccccc2)cc1C[N@H+]1CCC[C@](C)(c2nc(C)cc(C(=O)N(C)C)n2)C1 ZINC000257213284 570112032 /nfs/dbraw/zinc/11/20/32/570112032.db2.gz CGXGGGUTDRODBO-NDEPHWFRSA-N 0 1 458.606 4.716 40 0 JJABMN CCOc1cccc2c1OC(C)(C)[C@@H]1C[C@@H]3C[N@@H+](Cc4ccccc4OCC(=O)[O-])CC[C@H]3O[C@@H]21 ZINC000257216007 570112919 /nfs/dbraw/zinc/11/29/19/570112919.db2.gz CSRLOYNLQVNGEA-INZVZTLUSA-N 0 1 481.589 4.688 40 0 JJABMN CNc1cc([C@@H](Cc2c[nH]c3ccccc23)NC(=O)CCc2n[nH]c3c2CCCC3)nc(C2CC2)n1 ZINC000257226408 570115994 /nfs/dbraw/zinc/11/59/94/570115994.db2.gz FKNMXALXBWHQLK-XMMPIXPASA-N 0 1 483.620 4.512 40 0 JJABMN COc1ccccc1Cc1cnc([C@H]2CCCN(C(=O)c3cc(-c4ccccc4F)[nH]n3)C2)o1 ZINC000257226528 570116120 /nfs/dbraw/zinc/11/61/20/570116120.db2.gz FLABLPKMOPAUEV-SFHVURJKSA-N 0 1 460.509 4.823 40 0 JJABMN O=C(OCc1ccccc1)N1C[C@H](O)[C@@H]([N@@H+](CCc2c[nH]c3ccccc23)Cc2cccc(F)c2)C1 ZINC000257228216 570116604 /nfs/dbraw/zinc/11/66/04/570116604.db2.gz FSWHTRUTSBPDEO-NSOVKSMOSA-N 0 1 487.575 4.734 40 0 JJABMN CC[C@@H](C(=O)N1CCCC[C@H]2C[N@@H+](Cc3ccc(N4CCCC4=O)cc3)C[C@H]21)c1ccccc1 ZINC000257235012 570118555 /nfs/dbraw/zinc/11/85/55/570118555.db2.gz GVZNHMQQELSIAA-WYMJOSIYSA-N 0 1 459.634 4.820 40 0 JJABMN O=C(c1ccc(NCc2cccnc2)cc1)N1CCC[C@H]1c1nnc(Cc2ccc(F)cc2)[nH]1 ZINC000257252607 570124005 /nfs/dbraw/zinc/12/40/05/570124005.db2.gz JVKFIEQAEUWSGN-QHCPKHFHSA-N 0 1 456.525 4.519 40 0 JJABMN O=C(c1ccc(NCc2cccnc2)cc1)N1CCC[C@H]1c1n[nH]c(Cc2ccc(F)cc2)n1 ZINC000257252607 570124007 /nfs/dbraw/zinc/12/40/07/570124007.db2.gz JVKFIEQAEUWSGN-QHCPKHFHSA-N 0 1 456.525 4.519 40 0 JJABMN CCOc1ccccc1-c1cc(C(=O)N2CC[C@H]3[C@H]2CCCCC(=O)N3Cc2ccccc2)n[nH]1 ZINC000257289500 570135446 /nfs/dbraw/zinc/13/54/46/570135446.db2.gz PYXPIVMQXFFNQK-RPBOFIJWSA-N 0 1 472.589 4.661 40 0 JJABMN COc1ccc(Cc2cnc([C@@H]3CCCN(C(=O)c4cc(-c5cccc(OC)c5)[nH]n4)C3)o2)cc1 ZINC000257290715 570135720 /nfs/dbraw/zinc/13/57/20/570135720.db2.gz QEAQJNRFTXETRB-HXUWFJFHSA-N 0 1 472.545 4.693 40 0 JJABMN C[C@@H]1CN2C(=N[C@@H](c3ccccn3)[C@H]2c2cc(Cl)c(O)c(I)c2)S1 ZINC000260766142 570157313 /nfs/dbraw/zinc/15/73/13/570157313.db2.gz JCYGSLIZJJWIDS-TURNYIBQSA-N 0 1 471.751 4.635 40 0 JJABMN O=C(c1cc(-c2ccc(F)cc2)[nH]n1)N1CCC[C@@]2(C[C@@H](Oc3ccc(Cl)cc3)CO2)C1 ZINC000257325665 570146101 /nfs/dbraw/zinc/14/61/01/570146101.db2.gz WTWMTCKADHVUGE-HYBUGGRVSA-N 0 1 455.917 4.712 40 0 JJABMN O=C(c1ccccc1-c1ccccc1)N1CCN(Cc2ccccc2)C[C@H](Cc2cnccn2)C1 ZINC000257327690 570146807 /nfs/dbraw/zinc/14/68/07/570146807.db2.gz XCHDWQHOMFKSFV-VWLOTQADSA-N 0 1 462.597 4.961 40 0 JJABMN COc1cccc(-c2cc(C(=O)N3[C@H]4C[C@@]5(C)[C@@H]3CCC[C@H]5[N@@H+](C)[C@H]4Cc3ccccc3)n[nH]2)c1 ZINC000257333030 570148378 /nfs/dbraw/zinc/14/83/78/570148378.db2.gz XZUDHYOSXKPHDU-DYXRGMLLSA-N 0 1 470.617 4.784 40 0 JJABMN COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)[C@H](C)Sc3ccc(C)cc3)cc2)c1 ZINC000409167839 570153922 /nfs/dbraw/zinc/15/39/22/570153922.db2.gz NZDHRCPWPYSOBB-KRWDZBQOSA-N 0 1 486.615 4.932 40 0 JJABMN O=C(CSc1nc(-c2cc(Br)ccc2O)n[nH]1)Nc1ccccc1C(F)F ZINC000408544975 570192681 /nfs/dbraw/zinc/19/26/81/570192681.db2.gz KOEKCCZGSPRSTO-UHFFFAOYSA-N 0 1 455.284 4.608 40 0 JJABMN O=C(Nc1ccccc1C(=O)NC1CCCCC1)c1ccccc1NS(=O)(=O)c1ccccc1 ZINC000408545924 570193149 /nfs/dbraw/zinc/19/31/49/570193149.db2.gz BRTIQQPUDOGNMT-UHFFFAOYSA-N 0 1 477.586 4.802 40 0 JJABMN O=C(NCCc1ccccc1)c1ccccc1NC(=O)c1ccccc1NS(=O)(=O)c1ccccc1 ZINC000408546289 570193387 /nfs/dbraw/zinc/19/33/87/570193387.db2.gz DMPVEHWZESZPQA-UHFFFAOYSA-N 0 1 499.592 4.712 40 0 JJABMN CCOc1ccccc1NS(=O)(=O)c1ccc(OC)c(NC(=O)c2ccc(Cl)cc2)c1 ZINC000408558910 570199334 /nfs/dbraw/zinc/19/93/34/570199334.db2.gz UMECHGNTIJAHTQ-UHFFFAOYSA-N 0 1 460.939 4.800 40 0 JJABMN COc1ccc(-c2cc([C@H]3C[N@H+]4CC[C@H]3C[C@@H]4COC(=O)NC3CCCCC3)nc(C)n2)cc1 ZINC000008622829 123055158 /nfs/dbraw/zinc/05/51/58/123055158.db2.gz KHUKQWXTERFYLX-FJIJXJHWSA-N 0 1 464.610 4.697 40 0 biogenic,in-vitro JJABMN COc1ccc(-c2cc([C@H]3CN4CC[C@H]3C[C@@H]4COC(=O)NC3CCCCC3)nc(C)n2)cc1 ZINC000008622829 123055162 /nfs/dbraw/zinc/05/51/62/123055162.db2.gz KHUKQWXTERFYLX-FJIJXJHWSA-N 0 1 464.610 4.697 40 0 biogenic,in-vitro JJABMN CC[C@@H](c1nnnn1Cc1ccccc1)N(Cc1cc2cc(OC)ccc2[nH]c1=O)C1CCCCC1 ZINC000001374438 194108647 /nfs/dbraw/zinc/10/86/47/194108647.db2.gz IAIZJNPZQJPXKE-SANMLTNESA-N 0 1 486.620 4.858 40 0 JJABMN CC[C@H](c1nnnn1C(C)(C)CC)[N@@H+](Cc1cc2ccc(OC)cc2[nH]c1=O)C1CCCCC1 ZINC000001374644 194108939 /nfs/dbraw/zinc/10/89/39/194108939.db2.gz LACJFDVDZBJVIS-HSZRJFAPSA-N 0 1 466.630 4.954 40 0 JJABMN CC[C@H](c1nnnn1C(C)(C)CC)N(Cc1cc2ccc(OC)cc2[nH]c1=O)C1CCCCC1 ZINC000001374644 194108942 /nfs/dbraw/zinc/10/89/42/194108942.db2.gz LACJFDVDZBJVIS-HSZRJFAPSA-N 0 1 466.630 4.954 40 0 JJABMN Cc1nn(-c2ccccc2)c2sc(C(=O)Nn3c(=O)c4ccccc4nc3C3CCC3)cc12 ZINC000001365014 194103136 /nfs/dbraw/zinc/10/31/36/194103136.db2.gz GXFGTZJGKZONFN-UHFFFAOYSA-N 0 1 455.543 4.757 40 0 JJABMN O=C(CSc1nc2ccc(Br)cc2[nH]1)Nc1cccc(I)c1 ZINC000020765348 195220955 /nfs/dbraw/zinc/22/09/55/195220955.db2.gz KSCLEDJTCIYNOE-UHFFFAOYSA-N 0 1 488.148 4.661 40 0 JJABMN CCOc1ccccc1NS(=O)(=O)c1ccc2c(c1)CCCN2C(=O)c1ccc(F)cc1 ZINC000020766858 195222050 /nfs/dbraw/zinc/22/20/50/195222050.db2.gz ISPVMHHOBKBMDR-UHFFFAOYSA-N 0 1 454.523 4.618 40 0 JJABMN COC(=O)c1ccccc1NS(=O)(=O)c1ccc2c(c1)CCCN2C(=O)c1cccc(Cl)c1 ZINC000020767259 195222877 /nfs/dbraw/zinc/22/28/77/195222877.db2.gz NJTLYPJRVLSELT-UHFFFAOYSA-N 0 1 484.961 4.520 40 0 JJABMN COc1ccc(CNCc2cc3c(C(C)(C)C)nn(-c4ccc(Cl)cc4)c3[nH]c2=O)cc1 ZINC000057720579 195358272 /nfs/dbraw/zinc/35/82/72/195358272.db2.gz BSWZJBXMDFQAPO-UHFFFAOYSA-N 0 1 450.970 4.963 40 0 JJABMN C[C@@](O)(CC[C@H]1[C@](C)(O)CC[C@H]2C(C)(C)CCC[C@]12C)[C@H](O)CN1CCN(c2ccccc2)CC1 ZINC000059101557 195387409 /nfs/dbraw/zinc/38/74/09/195387409.db2.gz YLEHMJUQHQEBPX-FJMCSWTHSA-N 0 1 486.741 4.694 40 0 JJABMN CCOC(=O)c1ccc(NC(=O)c2ccccc2NS(=O)(=O)c2ccccc2)c(Cl)c1 ZINC000020482985 521515896 /nfs/dbraw/zinc/51/58/96/521515896.db2.gz ATZHXCUKNPEJRT-UHFFFAOYSA-N 0 1 458.923 4.570 40 0 JJABMN Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)CSCc3c(F)cccc3Cl)cc2)n1 ZINC000044902871 524590848 /nfs/dbraw/zinc/59/08/48/524590848.db2.gz CRDDCSUPWJAAMB-UHFFFAOYSA-N 0 1 495.001 4.559 40 0 JJABMN COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)[C@H](C)Oc3cc(C)cc(C)c3C)cc2)c1 ZINC000030756811 524869757 /nfs/dbraw/zinc/86/97/57/524869757.db2.gz IKAJEKMRCAQQSK-IBGZPJMESA-N 0 1 498.601 4.836 40 0 JJABMN Cc1ccc(S(=O)(=O)[N-]c2cc(C(=O)NCc3ccc(C[NH+]4CCCC4)cc3)ccc2C)cc1 ZINC000044872064 525592563 /nfs/dbraw/zinc/59/25/63/525592563.db2.gz XTSNIZNMFZTPBM-UHFFFAOYSA-N 0 1 477.630 4.630 40 0 JJABMN Cc1ccc(S(=O)(=O)[N-]c2ccc(C(=O)NCCC[NH+]3C[C@H](C)C[C@@H](C)C3)c(Cl)c2)cc1 ZINC000044946430 525598408 /nfs/dbraw/zinc/59/84/08/525598408.db2.gz QHNQUYVCZXMZQG-RTBURBONSA-N 0 1 478.058 4.547 40 0 JJABMN Cc1nccn1-c1ccccc1CNC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2)c1 ZINC000044899774 527385371 /nfs/dbraw/zinc/38/53/71/527385371.db2.gz IAUCVCLGCZSAMO-UHFFFAOYSA-N 0 1 480.977 4.565 40 0 JJABMN Nc1cc(N)nc(SCC(=O)N2N=C3/C(=C/c4cccs4)CCC[C@H]3[C@@H]2c2cccs2)n1 ZINC000008779967 554677370 /nfs/dbraw/zinc/67/73/70/554677370.db2.gz YBEVJXKTFPXSJC-WHOGWADYSA-N 0 1 482.660 4.679 40 0 JJABMN COc1ccc(N2Oc3c(O)n(-c4ccc(Br)cc4)c(O)c3[C@H]2c2ccccc2)cc1 ZINC000009359929 555123408 /nfs/dbraw/zinc/12/34/08/555123408.db2.gz CWWKVNPKUFVXGT-YPAWHYETSA-N 0 1 479.330 4.509 40 0 JJABMN CCc1ccc2[nH]c(=O)c(CN([C@H](c3nnnn3C(C)(C)C)C(C)C)C3CCCC3)cc2c1 ZINC000013498428 555420341 /nfs/dbraw/zinc/42/03/41/555420341.db2.gz IKSAUBHTVWXVRO-QHCPKHFHSA-N 0 1 450.631 4.974 40 0 JJABMN COc1ccc2cc(CN([C@@H](c3nnnn3Cc3ccccc3)C(C)C)C3CCCC3)c(=O)[nH]c2c1 ZINC000013498747 555424314 /nfs/dbraw/zinc/42/43/14/555424314.db2.gz RSMIXXOBKQHJAY-AREMUKBSSA-N 0 1 486.620 4.713 40 0 JJABMN Cc1ccc2cc(CN([C@@H](c3nnnn3Cc3ccco3)C(C)C)C3CCCC3)c(=O)[nH]c2c1C ZINC000013499160 555428829 /nfs/dbraw/zinc/42/88/29/555428829.db2.gz WSUGATMBIXWYMA-RUZDIDTESA-N 0 1 474.609 4.915 40 0 JJABMN Cc1ccc2cc(CN([C@H](c3nnnn3Cc3ccco3)C(C)C)C3CCCC3)c(=O)[nH]c2c1C ZINC000013499161 555428847 /nfs/dbraw/zinc/42/88/47/555428847.db2.gz WSUGATMBIXWYMA-VWLOTQADSA-N 0 1 474.609 4.915 40 0 JJABMN CCC[C@@H](c1nnnn1C[C@@H]1CCCO1)N(Cc1cc2cc(C)cc(C)c2[nH]c1=O)C1CCCC1 ZINC000013500070 555435959 /nfs/dbraw/zinc/43/59/59/555435959.db2.gz JAXYRMNIPTUFFH-ZEQRLZLVSA-N 0 1 478.641 4.596 40 0 JJABMN CCC[C@H](c1nnnn1Cc1ccco1)N(Cc1cc2cc(C)ccc2[nH]c1=O)C1CCCC1 ZINC000013500145 555436966 /nfs/dbraw/zinc/43/69/66/555436966.db2.gz CQPDUNGQPGAQQW-XMMPIXPASA-N 0 1 460.582 4.750 40 0 JJABMN CCC(C)(C)n1nnnc1[C@H](C(C)C)N(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C1CCCCC1 ZINC000013500695 555442820 /nfs/dbraw/zinc/44/28/20/555442820.db2.gz LGMQIZHXSIKZMV-DEOSSOPVSA-N 0 1 494.640 4.920 40 0 JJABMN CC(C)[C@H](c1nnnn1C1CCCC1)N(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C1CCCC1 ZINC000013500684 555442858 /nfs/dbraw/zinc/44/28/58/555442858.db2.gz ZWNDLJFIDRZCPF-XMMPIXPASA-N 0 1 478.597 4.500 40 0 JJABMN COc1ccc(N2Oc3c(O)n(-c4ccc(Cl)c(F)c4)c(O)c3[C@@H]2c2ccccc2)cc1 ZINC000013563293 555498082 /nfs/dbraw/zinc/49/80/82/555498082.db2.gz ASXVFWBECPQAOH-BHIFYINESA-N 0 1 452.869 4.539 40 0 JJABMN COc1ccc([C@H]2c3c(O)n(-c4ccc(Cl)c(F)c4)c(O)c3ON2c2ccc(OC)cc2)cc1 ZINC000013597409 555529360 /nfs/dbraw/zinc/52/93/60/555529360.db2.gz XGWGFGYXGUMXJS-VJBWXMMDSA-N 0 1 482.895 4.547 40 0 JJABMN COc1cccc([C@H]2c3c(O)n(-c4ccc(Cl)c(F)c4)c(O)c3ON2c2ccccc2)c1 ZINC000013659353 555555970 /nfs/dbraw/zinc/55/59/70/555555970.db2.gz PCGMEDOSPGFPJK-FKBYEOEOSA-N 0 1 452.869 4.539 40 0 JJABMN O=C(NCCSCc1ccccc1F)c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2)c1 ZINC000013672313 555563945 /nfs/dbraw/zinc/56/39/45/555563945.db2.gz GQABYOMBKANRTM-UHFFFAOYSA-N 0 1 478.998 4.943 40 0 JJABMN CC[C@@H](C)Oc1c(Cl)cc(/C=C2\C(=O)NC(=S)N(c3cccc(C)c3)C2=O)cc1OC ZINC000009973101 555573410 /nfs/dbraw/zinc/57/34/10/555573410.db2.gz UTXWZFMYEMNOGV-NGWPFTMJSA-N 0 1 458.967 4.666 40 0 JJABMN CCOC(=O)c1ccc(NC(=O)c2ccccc2NS(=O)(=O)c2ccc(C)cc2)c(C)c1 ZINC000010112356 555625701 /nfs/dbraw/zinc/62/57/01/555625701.db2.gz PCSSFXVUOWPOMH-UHFFFAOYSA-N 0 1 452.532 4.533 40 0 JJABMN C=CCOc1c(Cl)cc(/C=C2\C(=O)NC(=S)N(c3ccc(CC)cc3)C2=O)cc1OCC ZINC000010130850 555635079 /nfs/dbraw/zinc/63/50/79/555635079.db2.gz CCIWSZRPNSDWDT-LDADJPATSA-N 0 1 470.978 4.697 40 0 JJABMN CCOC(=O)c1ccc(NC(=O)c2ccccc2NS(=O)(=O)c2ccc(C)cc2)c(Cl)c1 ZINC000020105543 555639053 /nfs/dbraw/zinc/63/90/53/555639053.db2.gz UPQCMUKMBWEXHF-UHFFFAOYSA-N 0 1 472.950 4.878 40 0 JJABMN O=C(Nc1ccc(S(=O)(=O)[N-]c2ccc(Cl)cc2)cc1)c1ccc(C[NH+]2CCCC2)cc1 ZINC000010368924 555699027 /nfs/dbraw/zinc/69/90/27/555699027.db2.gz DRHOWVODHSSVLM-UHFFFAOYSA-N 0 1 469.994 4.989 40 0 JJABMN Cc1cccc(NS(=O)(=O)c2cc(C(=O)N3CCN(Cc4ccccc4)CC3)ccc2Cl)c1C ZINC000014154925 555712859 /nfs/dbraw/zinc/71/28/59/555712859.db2.gz GKNVWBCZXZQNDT-UHFFFAOYSA-N 0 1 498.048 4.716 40 0 JJABMN CCOc1ccc(C(=O)NC(=S)Nc2cc(Cl)cc(Cl)c2O)cc1Br ZINC000014270339 555762313 /nfs/dbraw/zinc/76/23/13/555762313.db2.gz PHCZHWRSZGEXMD-UHFFFAOYSA-N 0 1 464.168 4.987 40 0 JJABMN COc1ccc([C@H]2c3c(O)n(-c4ccc(C)cc4)c(O)c3ON2c2ccc(Cl)cc2)c(OC)c1 ZINC000012017485 555885240 /nfs/dbraw/zinc/88/52/40/555885240.db2.gz OVBRODNAMZDVAL-HJOGWXRNSA-N 0 1 478.932 4.717 40 0 JJABMN O=C1NC(=O)N(C2CCCC2)C(=O)/C1=C\c1cn(CCCOc2ccccc2)c2ccccc12 ZINC000015230399 555889264 /nfs/dbraw/zinc/88/92/64/555889264.db2.gz KEHAKXKCQZKJOZ-QJOMJCCJSA-N 0 1 457.530 4.515 40 0 JJABMN CCOC(=O)c1ccc(-c2ccc(/C=C3\C(=O)NC(=S)N(c4ccc(F)c(Cl)c4)C3=O)o2)cc1 ZINC000015231355 555889549 /nfs/dbraw/zinc/88/95/49/555889549.db2.gz CDLLHSBCZFWXMZ-SFQUDFHCSA-N 0 1 498.919 4.747 40 0 JJABMN COc1ccc(NC(=O)N2Cc3[nH]cnc3C[C@H]2c2nc(-c3ccc(C(F)(F)F)cc3)no2)cc1 ZINC000015675778 555934655 /nfs/dbraw/zinc/93/46/55/555934655.db2.gz PKYWRRSQZISDKE-IBGZPJMESA-N 0 1 484.438 4.819 40 0 biogenic,in-vitro JJABMN COc1ccc(Cl)cc1NS(=O)(=O)c1ccc(SC)c(C(=O)N2CCC(C)CC2)c1 ZINC000026118592 556247927 /nfs/dbraw/zinc/24/79/27/556247927.db2.gz FTOFFBFNFVLJQS-UHFFFAOYSA-N 0 1 469.028 4.743 40 0 JJABMN C[C@@H]1C[C@@H](OC[C@@H](O)CN2CCN(C(c3ccccc3)c3ccccc3)CC2)CC(C)(C)C1 ZINC000026781440 556262565 /nfs/dbraw/zinc/26/25/65/556262565.db2.gz JPFWSRHZVJYIOU-DURWQBQJSA-N 0 1 450.667 4.986 40 0 JJABMN COc1ccc(Br)cc1[C@H]1c2c(O)n(-c3ccc(F)cc3)c(O)c2ON1c1ccccc1 ZINC000018098376 556287384 /nfs/dbraw/zinc/28/73/84/556287384.db2.gz VNERRIBWWMXGQO-FKBYEOEOSA-N 0 1 497.320 4.648 40 0 JJABMN O=S(=O)(Nc1cccc(F)c1)c1cccc2c1cccc2S(=O)(=O)Nc1cccc(F)c1 ZINC000027529489 556290738 /nfs/dbraw/zinc/29/07/38/556290738.db2.gz CGUZCQSXXJAEDP-UHFFFAOYSA-N 0 1 474.510 4.720 40 0 JJABMN CCN(CC)C(=S)S[C@@H](C)C(=O)c1cc(Br)cc(Br)c1O ZINC000019203016 556333826 /nfs/dbraw/zinc/33/38/26/556333826.db2.gz XVKABYMZHWAGPF-QMMMGPOBSA-N 0 1 455.237 4.848 40 0 JJABMN CC[C@@H](Oc1ccccc1C)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(OC)cc2OC)cc1 ZINC000030752548 556371495 /nfs/dbraw/zinc/37/14/95/556371495.db2.gz BNNHZYBMUUEOLZ-JOCHJYFZSA-N 0 1 484.574 4.609 40 0 JJABMN COc1ccc2[nH]c(C[C@H]3C[N@@H+](Cc4ccccc4OC(F)(F)F)CC[C@H]3CC(=O)[O-])nc2c1 ZINC000514288497 560034774 /nfs/dbraw/zinc/03/47/74/560034774.db2.gz GIYBIAHXIFSGNX-RDJZCZTQSA-N 0 1 477.483 4.626 40 0 biogenic,in-vitro JJABMN COc1ccc2nc(C[C@H]3C[N@H+](Cc4ccccc4OC(F)(F)F)CC[C@H]3CC(=O)[O-])[nH]c2c1 ZINC000514288497 560034775 /nfs/dbraw/zinc/03/47/75/560034775.db2.gz GIYBIAHXIFSGNX-RDJZCZTQSA-N 0 1 477.483 4.626 40 0 biogenic,in-vitro JJABMN COc1ccc2nc(C[C@H]3C[N@@H+](Cc4ccccc4OC(F)(F)F)CC[C@H]3CC(=O)[O-])[nH]c2c1 ZINC000514288497 560034776 /nfs/dbraw/zinc/03/47/76/560034776.db2.gz GIYBIAHXIFSGNX-RDJZCZTQSA-N 0 1 477.483 4.626 40 0 biogenic,in-vitro JJABMN O=C(Nc1ccccc1)[C@H]1C[N@H+]2CC[C@@H]1C[C@@H]2Cn1cc(-c2ccc(-c3ccccc3)cc2)nn1 ZINC000008635791 560210442 /nfs/dbraw/zinc/21/04/42/560210442.db2.gz PUPRIOQJVASNCM-IEUSDUHPSA-N 0 1 463.585 4.961 40 0 biogenic,in-vitro JJABMN CCOc1cc(C=C2C(=O)NC(=O)N(Cc3ccco3)C2=O)ccc1OCc1ccc([N+](=O)[O-])cc1 ZINC000033468231 569626659 /nfs/dbraw/zinc/62/66/59/569626659.db2.gz WCAHBPPZPMBEGK-UDWIEESQSA-N 0 1 491.456 4.668 40 0 JJABMN CCC[C@H](c1nnnn1C[C@H]1CCCO1)N(Cc1cc2cc(C)cc(C)c2[nH]c1=O)C1CCCCC1 ZINC000033937300 569638875 /nfs/dbraw/zinc/63/88/75/569638875.db2.gz LVAFIIPZXZDWJY-JWQCQUIFSA-N 0 1 492.668 4.987 40 0 JJABMN C[C@H]1C[C@H](OC[C@H](O)CN2CCN(C(c3ccccc3)c3ccccc3)CC2)CC(C)(C)C1 ZINC000035031522 569673938 /nfs/dbraw/zinc/67/39/38/569673938.db2.gz JPFWSRHZVJYIOU-RNJDCESWSA-N 0 1 450.667 4.986 40 0 JJABMN O=C(Nc1cccc(C(F)(F)F)c1)[C@@H]1SC2=NC(=O)SC2[C@@H]2c3ccccc3OC(=O)[C@@H]12 ZINC000035053029 569674070 /nfs/dbraw/zinc/67/40/70/569674070.db2.gz USIGYKLGIKODTP-RBSFLKMASA-N 0 1 478.473 4.648 40 0 JJABMN COc1ccc(-c2nn(-c3ccccc3)c3[nH]c(=O)c(CNCc4ccc(F)cc4)cc23)cc1OC ZINC000072336311 569703440 /nfs/dbraw/zinc/70/34/40/569703440.db2.gz VUUXGEMGEILQTJ-UHFFFAOYSA-N 0 1 484.531 4.827 40 0 JJABMN COc1cccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@H](c4cccc5ccccc54)[C@@H]3C2=O)c1 ZINC000097464830 569745049 /nfs/dbraw/zinc/74/50/49/569745049.db2.gz NXNRZMZYTUWXGY-NXCFDTQHSA-N 0 1 450.494 4.900 40 0 JJABMN Cc1ccccc1C[NH+]1CCc2nc3cc([C@@H]4CCC[N@H+](Cc5ccccc5C)C4)[n-]n3c(=O)c2C1 ZINC000100493047 569762223 /nfs/dbraw/zinc/76/22/23/569762223.db2.gz SVFLYGUEHUXGJZ-RUZDIDTESA-N 0 1 481.644 4.990 40 0 JJABMN Cc1ccccc1C[NH+]1CCC[C@@H](c2cc3nc4c(c(=O)n3[n-]2)C[N@H+](Cc2ccccc2C)CC4)C1 ZINC000100493047 569762224 /nfs/dbraw/zinc/76/22/24/569762224.db2.gz SVFLYGUEHUXGJZ-RUZDIDTESA-N 0 1 481.644 4.990 40 0 JJABMN COc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@H](c4cccc5ccccc54)[C@@H]3C2=O)cc1 ZINC000100948663 569777577 /nfs/dbraw/zinc/77/75/77/569777577.db2.gz JUSZSBMTAKZIPZ-NXCFDTQHSA-N 0 1 450.494 4.900 40 0 JJABMN COc1ccc([C@H]2c3c(O)n(-c4ccc(F)cc4)c(O)c3ON2c2ccccc2)cc1Br ZINC000101223997 569787468 /nfs/dbraw/zinc/78/74/68/569787468.db2.gz QIFYGGOSVKHCEK-FKBYEOEOSA-N 0 1 497.320 4.648 40 0 JJABMN COc1ccc([C@H]2c3c(O)n(-c4ccc(C)cc4)c(O)c3ON2c2ccc(Cl)cc2)c(OC)c1 ZINC000101268019 569788506 /nfs/dbraw/zinc/78/85/06/569788506.db2.gz OVBRODNAMZDVAL-TZRRMPRUSA-N 0 1 478.932 4.717 40 0 JJABMN O=C(CSc1nc(-c2cc(Br)ccc2O)n[nH]1)Nc1cccc(C(F)(F)F)c1 ZINC000038163640 569799835 /nfs/dbraw/zinc/79/98/35/569799835.db2.gz SHBKFZJKOIISRN-UHFFFAOYSA-N 0 1 473.274 4.689 40 0 JJABMN COc1ccccc1N1CCN(C(=O)[C@H]2CCCN(Cc3c(Cl)cccc3Cl)C2)CC1 ZINC000038836174 569808702 /nfs/dbraw/zinc/80/87/02/569808702.db2.gz XGLULRZZTFCYRB-SFHVURJKSA-N 0 1 462.421 4.563 40 0 JJABMN COc1ccccc1N1CCN(C(=O)[C@H]2CCCN(Cc3ccc(Cl)cc3Cl)C2)CC1 ZINC000038836162 569808724 /nfs/dbraw/zinc/80/87/24/569808724.db2.gz YMUPRCINDYECEU-IBGZPJMESA-N 0 1 462.421 4.563 40 0 JJABMN COc1cccc([C@H]2c3c(O)n(-c4ccc(Br)cc4)c(O)c3ON2c2ccccc2)c1 ZINC000102724207 569817645 /nfs/dbraw/zinc/81/76/45/569817645.db2.gz MUXSDIFQXNKICF-BHIFYINESA-N 0 1 479.330 4.509 40 0 JJABMN COc1ccc([C@H]2c3c(O)n(-c4cccc(Cl)c4C)c(O)c3ON2c2ccccc2)c(OC)c1 ZINC000102753724 569821068 /nfs/dbraw/zinc/82/10/68/569821068.db2.gz RMYQZKPQVRPYLQ-TZRRMPRUSA-N 0 1 478.932 4.717 40 0 JJABMN Cc1ccc(Cl)cc1N1CCN(C[C@H](O)COCC(c2ccccc2)c2ccccc2)CC1 ZINC000040373120 569824254 /nfs/dbraw/zinc/82/42/54/569824254.db2.gz HJVIIKVAIIXPLD-SANMLTNESA-N 0 1 465.037 4.980 40 0 JJABMN N[C@@H](CSSC[C@H]([NH3+])C(=O)[O-])C(=O)N(c1ccc2ccccc2c1)c1ccc2ccccc2c1 ZINC000145698497 569867840 /nfs/dbraw/zinc/86/78/40/569867840.db2.gz OLEMHISRYKZPLC-ZEQRLZLVSA-N 0 1 491.638 4.778 40 0 JJABMN CC[C@@H](Oc1cccc(C)c1)C(=O)Nc1ccc(S(=O)(=O)Nc2cc(C)ccc2OC)cc1 ZINC000216259509 569878011 /nfs/dbraw/zinc/87/80/11/569878011.db2.gz VQBCIHXWSCYMHG-HSZRJFAPSA-N 0 1 468.575 4.909 40 0 JJABMN Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)Nc2nnc(SCC(C)C)s2)cc1 ZINC000222825524 569891996 /nfs/dbraw/zinc/89/19/96/569891996.db2.gz LJFKDGJUUJAVKL-UHFFFAOYSA-N 0 1 462.622 4.648 40 0 JJABMN O=C(Nc1nnc(S(=O)(=O)NCCCc2cccc3ccccc32)s1)c1ccccc1Cl ZINC000223308841 569906868 /nfs/dbraw/zinc/90/68/68/569906868.db2.gz MLMBVTUIILPPQL-UHFFFAOYSA-N 0 1 487.006 4.508 40 0 JJABMN Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCCOc3cccc(C)c3C)ccc2Cl)cc1 ZINC000223922350 569927373 /nfs/dbraw/zinc/92/73/73/569927373.db2.gz KFHDPRVITMEEPS-UHFFFAOYSA-N 0 1 472.994 4.875 40 0 JJABMN O=C(NCCOc1ccc(Cl)cc1)c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2)c1 ZINC000223954125 569928281 /nfs/dbraw/zinc/92/82/81/569928281.db2.gz TYTHTBZLDPAXCV-UHFFFAOYSA-N 0 1 465.358 4.603 40 0 JJABMN Cc1ccccc1NS(=O)(=O)c1cc(C(=O)NCCOc2ccccc2C)ccc1Cl ZINC000223956692 569928340 /nfs/dbraw/zinc/92/83/40/569928340.db2.gz YIAVNLNIKRFYSQ-UHFFFAOYSA-N 0 1 458.967 4.566 40 0 JJABMN CCc1ccc(OCCNC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccc(C)cc3)c2)cc1 ZINC000223961613 569928546 /nfs/dbraw/zinc/92/85/46/569928546.db2.gz HTQRYEMEJVAPLU-UHFFFAOYSA-N 0 1 472.994 4.820 40 0 JJABMN Cc1cccc(OCCNC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccc(C)cc3C)c2)c1 ZINC000223965278 569928682 /nfs/dbraw/zinc/92/86/82/569928682.db2.gz BHYITWQXKOKORO-UHFFFAOYSA-N 0 1 472.994 4.875 40 0 JJABMN Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCCOc3ccc(F)cc3)ccc2Cl)cc1C ZINC000223971003 569928975 /nfs/dbraw/zinc/92/89/75/569928975.db2.gz QSDZOPDUOSDCQN-UHFFFAOYSA-N 0 1 476.957 4.706 40 0 JJABMN Cc1cccc(NS(=O)(=O)c2cc(C(=O)NCCOc3cc(C)ccc3C)ccc2Cl)c1 ZINC000224001942 569929999 /nfs/dbraw/zinc/92/99/99/569929999.db2.gz LJCQEDNJZXXSFH-UHFFFAOYSA-N 0 1 472.994 4.875 40 0 JJABMN Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(C)cc2)c(C)n1CCCN1CCOCC1 ZINC000224199259 569936146 /nfs/dbraw/zinc/93/61/46/569936146.db2.gz FUHYGBUYGCIWPD-SVBPBHIXSA-N 0 1 489.689 4.708 40 0 JJABMN Cc1cccc([N-]S(=O)(=O)c2cc(C(=O)NCc3cccc(C[NH+]4CCCC4)c3)ccc2C)c1 ZINC000224607809 569950492 /nfs/dbraw/zinc/95/04/92/569950492.db2.gz DHAHWCLBAPPFML-UHFFFAOYSA-N 0 1 477.630 4.630 40 0 JJABMN Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)NCc3cccc(C[NH+]4CCCC4)c3)ccc2C)cc1C ZINC000224608022 569950561 /nfs/dbraw/zinc/95/05/61/569950561.db2.gz ITIYGVCRWPVOMU-UHFFFAOYSA-N 0 1 491.657 4.938 40 0 JJABMN O=C(NCc1cccc(C[NH+]2CCCC2)c1)c1ccc([N-]S(=O)(=O)c2ccccc2)cc1Cl ZINC000224622938 569951209 /nfs/dbraw/zinc/95/12/09/569951209.db2.gz IIXLAHBSPURSHF-UHFFFAOYSA-N 0 1 484.021 4.667 40 0 JJABMN Cc1ccc(S(=O)(=O)[N-]c2ccc(C(=O)NCc3cccc(C[NH+]4CCCCC4)c3)cc2)cc1 ZINC000224662500 569952666 /nfs/dbraw/zinc/95/26/66/569952666.db2.gz BIMVLLQFKUDJIT-UHFFFAOYSA-N 0 1 477.630 4.712 40 0 JJABMN O=C(C1CC1)N1CCc2cc(S(=O)(=O)Nc3ccccc3Sc3ccccc3)ccc21 ZINC000224733135 569955244 /nfs/dbraw/zinc/95/52/44/569955244.db2.gz DFYAOOLCCZYMLS-UHFFFAOYSA-N 0 1 450.585 4.938 40 0 JJABMN Cc1cccc([N-]S(=O)(=O)c2cc(C(=O)NCc3ccccc3C[NH+]3CCCC3)ccc2C)c1C ZINC000224773554 569956991 /nfs/dbraw/zinc/95/69/91/569956991.db2.gz ITRAFEPRKCFPJI-UHFFFAOYSA-N 0 1 491.657 4.938 40 0 JJABMN Cc1cc(C)cc([N-]S(=O)(=O)c2cc(C(=O)NCc3ccccc3C[NH+]3CCCC3)ccc2C)c1 ZINC000224773674 569957020 /nfs/dbraw/zinc/95/70/20/569957020.db2.gz ZJCIMPQIWOQVDW-UHFFFAOYSA-N 0 1 491.657 4.938 40 0 JJABMN COc1ccc(OC)c([C@@H](C)NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3cccc(C)c3)c2)c1 ZINC000224993078 569967858 /nfs/dbraw/zinc/96/78/58/569967858.db2.gz BOXAAHUXFHQNMH-MRXNPFEDSA-N 0 1 488.993 4.957 40 0 JJABMN Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(N4CCOCC4)cc3)ccc2Cl)cc1 ZINC000224994408 569968000 /nfs/dbraw/zinc/96/80/00/569968000.db2.gz QTOBFGUFBPKQIO-UHFFFAOYSA-N 0 1 485.993 4.538 40 0 JJABMN 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CCC[C@@H](c1nnnn1Cc1ccco1)N(Cc1cc2cccc(C)c2[nH]c1=O)C1CCCC1 ZINC000013500108 555436453 /nfs/dbraw/zinc/43/64/53/555436453.db2.gz SKAZZRNLDNHDKR-QHCPKHFHSA-N 0 1 460.582 4.750 40 0 JJABMN CCC[C@@H](c1nnnn1C(C)(C)CC)N(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C1CCCC1 ZINC000013500194 555437662 /nfs/dbraw/zinc/43/76/62/555437662.db2.gz PEMVRRGHPREMMR-NRFANRHFSA-N 0 1 480.613 4.674 40 0 JJABMN CC(C)[C@@H](c1nnnn1C1CCCC1)N(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C1CCCC1 ZINC000013500685 555442889 /nfs/dbraw/zinc/44/28/89/555442889.db2.gz ZWNDLJFIDRZCPF-DEOSSOPVSA-N 0 1 478.597 4.500 40 0 JJABMN CCOC(=O)c1sc2sc(C(=O)OCC)c(CN(CC)CC)c2c1CN(CC)CC ZINC000013563424 555498426 /nfs/dbraw/zinc/49/84/26/555498426.db2.gz MELWZDRJQATBTA-UHFFFAOYSA-N 0 1 454.658 5.000 40 0 JJABMN COc1ccccc1CNCc1cc2c(-c3ccc(C)cc3)nn(-c3ccccc3)c2[nH]c1=O ZINC000013564703 555499468 /nfs/dbraw/zinc/49/94/68/555499468.db2.gz DITWPCPHNURSFY-UHFFFAOYSA-N 0 1 450.542 4.988 40 0 JJABMN Cc1sc(NC(=O)CN(C)C2CCCCC2)nc1-c1ccc2c(c1)CCN2C(=O)C(C)C ZINC000013565782 555502861 /nfs/dbraw/zinc/50/28/61/555502861.db2.gz BNDIWCOLTNBOGF-UHFFFAOYSA-N 0 1 454.640 4.867 40 0 JJABMN CCOC(=O)c1cccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3cccc(C)c3)c2)c1 ZINC000013646569 555550792 /nfs/dbraw/zinc/55/07/92/555550792.db2.gz BGLIHWFLWTULNY-UHFFFAOYSA-N 0 1 472.950 4.878 40 0 JJABMN CCOC(=O)c1cccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccccc3C)c2)c1 ZINC000013648346 555552641 /nfs/dbraw/zinc/55/26/41/555552641.db2.gz MKAJPUYQJNMONO-UHFFFAOYSA-N 0 1 472.950 4.878 40 0 JJABMN CCOC(=O)c1ccc(C)c(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccccc3)c2)c1 ZINC000013668293 555557197 /nfs/dbraw/zinc/55/71/97/555557197.db2.gz HOLLDOVTLQYVJF-UHFFFAOYSA-N 0 1 472.950 4.878 40 0 JJABMN CCNC(=O)c1cc(S(=O)(=O)Nc2cc(Cl)ccc2Oc2ccccc2)ccc1OC ZINC000013678563 555569931 /nfs/dbraw/zinc/56/99/31/555569931.db2.gz XJMWUHMQNMHFNP-UHFFFAOYSA-N 0 1 460.939 4.691 40 0 JJABMN CCc1ccc(N2C(=O)/C(=C/c3ccc(OCc4ccc(C)cc4)c(OC)c3)C(=O)NC2=S)cc1 ZINC000009972700 555572713 /nfs/dbraw/zinc/57/27/13/555572713.db2.gz MRFAQPXTVJGBPF-HZHRSRAPSA-N 0 1 486.593 4.976 40 0 JJABMN CCc1ccc(N2C(=O)/C(=C/c3cc(Cl)c(O[C@@H](C)CC)c(OC)c3)C(=O)NC2=S)cc1 ZINC000009972838 555572963 /nfs/dbraw/zinc/57/29/63/555572963.db2.gz KZDILWOCNULZEK-BGARDKSCSA-N 0 1 472.994 4.920 40 0 JJABMN C[C@@H]1CCC[N@H+](Cc2ccc(C(=O)Nc3ccc(S(=O)(=O)[N-]c4ccccc4)cc3)cc2)C1 ZINC000020047697 555617814 /nfs/dbraw/zinc/61/78/14/555617814.db2.gz MARSAWMEJYEHLN-HXUWFJFHSA-N 0 1 463.603 4.972 40 0 JJABMN C[C@@H]1CCC[N@@H+](Cc2ccc(C(=O)Nc3ccc(S(=O)(=O)[N-]c4ccccc4)cc3)cc2)C1 ZINC000020047697 555617819 /nfs/dbraw/zinc/61/78/19/555617819.db2.gz MARSAWMEJYEHLN-HXUWFJFHSA-N 0 1 463.603 4.972 40 0 JJABMN COC(=O)c1cccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3cc(C)ccc3C)c2)c1 ZINC000010112229 555624949 /nfs/dbraw/zinc/62/49/49/555624949.db2.gz WUDXGHMRWVPTDR-UHFFFAOYSA-N 0 1 472.950 4.797 40 0 JJABMN CCc1ccc(N2C(=O)/C(=C/c3ccc(OCc4ccccc4F)c(OC)c3)C(=O)NC2=S)cc1 ZINC000010130367 555634900 /nfs/dbraw/zinc/63/49/00/555634900.db2.gz PXAMPHLAMSTHHT-KGENOOAVSA-N 0 1 490.556 4.807 40 0 JJABMN CCc1ccccc1N1C(=O)/C(=C/c2cc(Cl)c(O[C@H](C)CC)c(OC)c2)C(=O)NC1=S ZINC000010131016 555635094 /nfs/dbraw/zinc/63/50/94/555635094.db2.gz JPCROKAGTYRNNN-SWEABUAFSA-N 0 1 472.994 4.920 40 0 JJABMN CC[C@H](Oc1ccccc1C)C(=O)Nc1ccc(S(=O)(=O)Nc2cc(C)ccc2OC)cc1 ZINC000020104519 555636807 /nfs/dbraw/zinc/63/68/07/555636807.db2.gz WYUGYTOJLJRGRN-QFIPXVFZSA-N 0 1 468.575 4.909 40 0 JJABMN CC[C@@H](Oc1ccc2ccccc2c1)C(=O)Nc1ccc(S(=O)(=O)Nc2cccnc2)cc1 ZINC000020110915 555647254 /nfs/dbraw/zinc/64/72/54/555647254.db2.gz KNTIAYVOHUVNDB-XMMPIXPASA-N 0 1 461.543 4.832 40 0 JJABMN Cc1cc(O[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3cccnc3)cc2)cc(C)c1Cl ZINC000020111088 555647480 /nfs/dbraw/zinc/64/74/80/555647480.db2.gz IVXICDWPFBZHCK-INIZCTEOSA-N 0 1 459.955 4.559 40 0 JJABMN O=C(NCc1ccccc1)c1ccccc1NC(=O)c1ccccc1NS(=O)(=O)c1ccccc1 ZINC000014153252 555709025 /nfs/dbraw/zinc/70/90/25/555709025.db2.gz MSDQWGZLGXGSRF-UHFFFAOYSA-N 0 1 485.565 4.670 40 0 JJABMN Cc1ccc(NS(=O)(=O)c2cc(C(=O)N3CCc4ccccc4C3)ccc2Cl)cc1C ZINC000014155650 555714339 /nfs/dbraw/zinc/71/43/39/555714339.db2.gz OKMJSQDTBPYOGV-UHFFFAOYSA-N 0 1 454.979 4.956 40 0 JJABMN COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)[C@H](C)Oc2cccc(C)c2)cc1 ZINC000014398195 555803857 /nfs/dbraw/zinc/80/38/57/555803857.db2.gz OMBZRDZSQPUSNH-SFHVURJKSA-N 0 1 454.548 4.519 40 0 JJABMN COc1ccc(C(=O)N2Cc3[nH]cnc3C[C@H]2c2nc(-c3ccc4ccccc4c3)no2)cc1 ZINC000015675920 555935374 /nfs/dbraw/zinc/93/53/74/555935374.db2.gz FCIHOCDOWPTOLG-QHCPKHFHSA-N 0 1 451.486 4.561 40 0 biogenic,in-vitro JJABMN c1ccc(C(c2ccccc2)N2CCN([C@@H](c3nnnn3C3CCCC3)c3cccnc3)CC2)cc1 ZINC000022931181 555984115 /nfs/dbraw/zinc/98/41/15/555984115.db2.gz QJZHCHHRWOQDDR-MUUNZHRXSA-N 0 1 479.632 4.680 40 0 JJABMN COc1cc(NS(=O)(=O)c2ccc(SC)c(C(=O)N3CCC(C)CC3)c2)c(OC)cc1Cl ZINC000026119304 556248219 /nfs/dbraw/zinc/24/82/19/556248219.db2.gz XLQCCTMGYQQMFY-UHFFFAOYSA-N 0 1 499.054 4.752 40 0 JJABMN COc1ccc(Cl)cc1NS(=O)(=O)c1ccc(SC)c(C(=O)N2CCCCCC2)c1 ZINC000026120001 556248871 /nfs/dbraw/zinc/24/88/71/556248871.db2.gz XJPZWBRPYVVPQW-UHFFFAOYSA-N 0 1 469.028 4.888 40 0 JJABMN COc1cccc([C@H]2c3c(O)n(-c4cccc(C(F)(F)F)c4)c(O)c3ON2c2ccccc2)c1 ZINC000018006709 556275414 /nfs/dbraw/zinc/27/54/14/556275414.db2.gz BLTQNZDLBFLECQ-FSSWDIPSSA-N 0 1 468.431 4.765 40 0 JJABMN Nc1cc(N)nc(SCC(=O)N2N=C3/C(=C/c4ccccc4)CCC[C@H]3[C@@H]2c2ccccc2)n1 ZINC000013076071 556277827 /nfs/dbraw/zinc/27/78/27/556277827.db2.gz ICQZVIZKOBZAHP-LVVQTXMXSA-N 0 1 470.602 4.556 40 0 JJABMN CCOC(=O)c1ccc(NC(=O)c2ccccc2NS(=O)(=O)c2ccc(C)cc2)cc1Cl ZINC000030861840 556381886 /nfs/dbraw/zinc/38/18/86/556381886.db2.gz SWWJIBBIWMQLHL-UHFFFAOYSA-N 0 1 472.950 4.878 40 0 JJABMN COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)c3cc4ccccc4cc3OC)cc2)c1 ZINC000030867644 556383797 /nfs/dbraw/zinc/38/37/97/556383797.db2.gz FUTICMQCABSJFU-UHFFFAOYSA-N 0 1 492.553 4.919 40 0 JJABMN O=C(NC(=S)Nc1cc(Br)c(O)c(Br)c1)c1ccc(Cl)cc1 ZINC000032116529 556423925 /nfs/dbraw/zinc/42/39/25/556423925.db2.gz ARZOQOMWCKILHH-UHFFFAOYSA-N 0 1 464.566 4.697 40 0 JJABMN O=C(NC(=S)Nc1cc(Br)c(O)c(Br)c1)c1ccccc1Cl ZINC000032116646 556424492 /nfs/dbraw/zinc/42/44/92/556424492.db2.gz XCOOUSKRPOSEEC-UHFFFAOYSA-N 0 1 464.566 4.697 40 0 JJABMN O=C(CSc1nc(-c2ccccc2)n[nH]1)Nc1cc(Br)ccc1Br ZINC000033663857 569630201 /nfs/dbraw/zinc/63/02/01/569630201.db2.gz LAYCKSWEYNSZCE-UHFFFAOYSA-N 0 1 468.174 4.728 40 0 JJABMN CC[C@H](c1nnnn1C[C@H]1CCCO1)N(Cc1cc2cc(C)c(C)cc2[nH]c1=O)C1CCCCC1 ZINC000033937036 569638461 /nfs/dbraw/zinc/63/84/61/569638461.db2.gz DXRDHHJJYSLTAL-ILBGXUMGSA-N 0 1 478.641 4.596 40 0 JJABMN CCC[C@H](c1nnnn1C[C@H]1CCCO1)N(Cc1cc2c(C)cc(C)cc2[nH]c1=O)C1CCCCC1 ZINC000033937284 569638992 /nfs/dbraw/zinc/63/89/92/569638992.db2.gz YNCQMVVZCYBUEJ-ZEQKJWHPSA-N 0 1 492.668 4.987 40 0 JJABMN Cc1ccc([C@H]2[C@@H]3C(=O)N(c4cccc(Br)c4)C(=O)[C@H]3ON2c2ccccc2)cc1 ZINC000095346126 569722266 /nfs/dbraw/zinc/72/22/66/569722266.db2.gz ZBBNWERRMZMRTL-FKBYEOEOSA-N 0 1 463.331 4.809 40 0 JJABMN CCOc1ccc([C@@H]2[C@@H](C(=O)c3ccccc3)[C@](C)(O)CC(=O)[C@H]2C(=O)c2ccccc2)cc1 ZINC000100574069 569764949 /nfs/dbraw/zinc/76/49/49/569764949.db2.gz PUPGGCCQMHAVGY-XWDJFTLGSA-N 0 1 456.538 4.891 40 0 JJABMN CCOc1ccc([C@H]2[C@@H](C(=O)c3ccccc3)[C@](C)(O)CC(=O)[C@H]2C(=O)c2ccccc2)cc1 ZINC000100574067 569765026 /nfs/dbraw/zinc/76/50/26/569765026.db2.gz PUPGGCCQMHAVGY-NANFOGFDSA-N 0 1 456.538 4.891 40 0 JJABMN COc1ccc(Br)cc1[C@H]1c2c(O)n(-c3ccc(F)cc3)c(O)c2ON1c1ccccc1 ZINC000101199644 569786957 /nfs/dbraw/zinc/78/69/57/569786957.db2.gz VNERRIBWWMXGQO-FSSWDIPSSA-N 0 1 497.320 4.648 40 0 JJABMN Cc1cccc(NS(=O)(=O)c2cc(C(=O)NCc3ccccc3-n3ccnc3)ccc2Cl)c1C ZINC000038755946 569807153 /nfs/dbraw/zinc/80/71/53/569807153.db2.gz JXLDRTCMPMSNPW-UHFFFAOYSA-N 0 1 495.004 4.873 40 0 JJABMN O=C([C@H]1CCCN(Cc2c(Cl)cccc2Cl)C1)N1CCN(c2ccccc2F)CC1 ZINC000038851339 569808860 /nfs/dbraw/zinc/80/88/60/569808860.db2.gz FHGBODVDOKNTQV-KRWDZBQOSA-N 0 1 450.385 4.693 40 0 JJABMN COc1cccc([C@H]2c3c(O)n(-c4cccc(C(F)(F)F)c4)c(O)c3ON2c2ccccc2)c1 ZINC000102706906 569816594 /nfs/dbraw/zinc/81/65/94/569816594.db2.gz BLTQNZDLBFLECQ-BHIFYINESA-N 0 1 468.431 4.765 40 0 JJABMN COc1ccc(Br)cc1[C@H]1c2c(O)n(-c3ccc(C)cc3)c(O)c2ON1c1ccccc1 ZINC000102761809 569822253 /nfs/dbraw/zinc/82/22/53/569822253.db2.gz ZYUISDLOMKBHPH-XPWALMASSA-N 0 1 493.357 4.817 40 0 JJABMN CC[C@@H](Oc1ccc2ccccc2c1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1 ZINC000216251034 569877964 /nfs/dbraw/zinc/87/79/64/569877964.db2.gz JGZAYYKGBXJYSW-HSZRJFAPSA-N 0 1 461.543 4.832 40 0 JJABMN CCOc1cccc(CNC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccc(C)cc3)c2)c1 ZINC000216297968 569878198 /nfs/dbraw/zinc/87/81/98/569878198.db2.gz HIHPFISIFQAZKM-UHFFFAOYSA-N 0 1 458.967 4.778 40 0 JJABMN O=C(Nc1nnc(S(=O)(=O)Nc2cccc(Cl)c2Cl)s1)c1ccc(Cl)cc1 ZINC000222904909 569894005 /nfs/dbraw/zinc/89/40/05/569894005.db2.gz KYVUCORTOBLJLQ-UHFFFAOYSA-N 0 1 463.755 4.551 40 0 JJABMN Cc1cccc(NS(=O)(=O)c2cc(C(=O)NCCOc3cccc(C)c3C)ccc2Cl)c1 ZINC000223922278 569927368 /nfs/dbraw/zinc/92/73/68/569927368.db2.gz HUUWSIOOYPKHPI-UHFFFAOYSA-N 0 1 472.994 4.875 40 0 JJABMN Cc1cccc(NS(=O)(=O)c2cc(C(=O)NCCOc3ccccc3)ccc2Cl)c1C ZINC000223962584 569928552 /nfs/dbraw/zinc/92/85/52/569928552.db2.gz DVUUVERGZFRQRN-UHFFFAOYSA-N 0 1 458.967 4.566 40 0 JJABMN COc1ccc(OCCNC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccc(C)cc3C)c2)cc1 ZINC000223965968 569928783 /nfs/dbraw/zinc/92/87/83/569928783.db2.gz AJQWQJYOIYVRIU-UHFFFAOYSA-N 0 1 488.993 4.575 40 0 JJABMN Cc1cccc(OCCNC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3cc(C)ccc3C)c2)c1 ZINC000223967484 569928822 /nfs/dbraw/zinc/92/88/22/569928822.db2.gz SQQOYKQDZDHXRJ-UHFFFAOYSA-N 0 1 472.994 4.875 40 0 JJABMN COc1ccc(OCCNC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccc(C)c(C)c3)c2)cc1 ZINC000223970443 569928925 /nfs/dbraw/zinc/92/89/25/569928925.db2.gz LKQVWOFKNUEEPC-UHFFFAOYSA-N 0 1 488.993 4.575 40 0 JJABMN Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(F)cc2)c(C)n1CCCN1CCOCC1 ZINC000224395815 569943138 /nfs/dbraw/zinc/94/31/38/569943138.db2.gz 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1 479.330 4.509 40 0 JJABMN CC[C@H](Oc1cccc(C)c1C)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(OC)cc2OC)cc1 ZINC000038752878 569806418 /nfs/dbraw/zinc/80/64/18/569806418.db2.gz ALCWNECGVHJWHH-QHCPKHFHSA-N 0 1 498.601 4.918 40 0 JJABMN Cc1ccccc1C[NH+]1CCC(C(=O)Nc2ccc(S(=O)(=O)[N-]c3ccccc3C)cc2)CC1 ZINC000039748555 569811219 /nfs/dbraw/zinc/81/12/19/569811219.db2.gz VSMNMQZKWVAXEJ-UHFFFAOYSA-N 0 1 477.630 4.955 40 0 JJABMN Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)NCc3ccc(C[NH+]4CCCC4)cc3)ccc2C)c(C)c1 ZINC000044871793 569839577 /nfs/dbraw/zinc/83/95/77/569839577.db2.gz WPJSZSLXJPVTDC-UHFFFAOYSA-N 0 1 491.657 4.938 40 0 JJABMN O=C(CSc1nc(-c2cc(Br)ccc2O)n[nH]1)Nc1ccc(Cl)cc1Cl ZINC000105932985 569853592 /nfs/dbraw/zinc/85/35/92/569853592.db2.gz NRVHRUGFMMCWTR-UHFFFAOYSA-N 0 1 474.167 4.977 40 0 JJABMN COC(=O)c1ccccc1NC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2cccc(C)c2C)c1 ZINC000107604697 569856696 /nfs/dbraw/zinc/85/66/96/569856696.db2.gz JXLASSVCOGATIY-UHFFFAOYSA-N 0 1 472.950 4.797 40 0 JJABMN 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456.589 4.924 40 0 JJABMN C=C1N=C(SCC(=O)Nc2ccc(C)c(C)c2)N[C@H](c2ccc(OC)cc2OC)C1C(=O)OCC ZINC000408985159 570092098 /nfs/dbraw/zinc/09/20/98/570092098.db2.gz AAQKJJBLQOGLAX-XMMPIXPASA-N 0 1 497.617 4.530 40 0 JJABMN C=C1N=C(SCC(=O)Nc2ccc(C)cc2C)N[C@@H](c2ccc(OC)cc2OC)C1C(=O)OCC ZINC000408994064 570095001 /nfs/dbraw/zinc/09/50/01/570095001.db2.gz YFRRVZXFFXMLQG-DEOSSOPVSA-N 0 1 497.617 4.530 40 0 JJABMN CCOC(=O)[C@H](C)N1C(=O)SC(=Cc2ccc(Sc3nc4ccc(C)cc4[nH]3)o2)C1=O ZINC000409009397 570099087 /nfs/dbraw/zinc/09/90/87/570099087.db2.gz FGAUGMGMQIZPDO-SEJMYLSOSA-N 0 1 457.533 4.603 40 0 JJABMN Cc1ccc2[nH]c(=O)c(CN([C@@H](c3nnnn3C[C@H]3CCCO3)C(C)C)C3CCCCC3)cc2c1 ZINC000253500551 570102273 /nfs/dbraw/zinc/10/22/73/570102273.db2.gz WDHTVSRQCNPJFB-ILBGXUMGSA-N 0 1 478.641 4.946 40 0 JJABMN CN1C(=S)N(c2ccccc2)C(=O)/C1=C/c1cc(Br)cc(Br)c1O ZINC000409036014 570106620 /nfs/dbraw/zinc/10/66/20/570106620.db2.gz VBHCPFCFBUAZKV-ZSOIEALJSA-N 0 1 468.170 4.522 40 0 JJABMN 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O=C(CSc1nc(-c2cc(Br)ccc2O)n[nH]1)Nc1ccc2ccccc2c1 ZINC000408543058 570192033 /nfs/dbraw/zinc/19/20/33/570192033.db2.gz NGLYZGMRHKQNIB-UHFFFAOYSA-N 0 1 455.337 4.824 40 0 JJABMN Cc1c(Cl)cccc1NC(=O)CSc1nc(-c2cc(Br)ccc2O)n[nH]1 ZINC000408544295 570192435 /nfs/dbraw/zinc/19/24/35/570192435.db2.gz FMIVYQIXNKYVKU-UHFFFAOYSA-N 0 1 453.749 4.632 40 0 JJABMN Cc1ccc(Cl)cc1NC(=O)CSc1nc(-c2cc(Br)ccc2O)n[nH]1 ZINC000408544687 570192525 /nfs/dbraw/zinc/19/25/25/570192525.db2.gz WQXORNDGEFZXGA-UHFFFAOYSA-N 0 1 453.749 4.632 40 0 JJABMN CCOc1ccc(S(=O)(=O)Nc2ccccc2C(=O)OC)cc1NC(=O)c1ccc(Cl)cc1 ZINC000408558759 570199185 /nfs/dbraw/zinc/19/91/85/570199185.db2.gz SVRXXEPOWPVQIX-UHFFFAOYSA-N 0 1 488.949 4.578 40 0 JJABMN COc1cc(NS(=O)(=O)c2ccc(OC)c(NC(=O)c3ccccc3C)c2)c(OC)cc1Cl ZINC000408591700 570209328 /nfs/dbraw/zinc/20/93/28/570209328.db2.gz JCWMKOSLKDSXLT-UHFFFAOYSA-N 0 1 490.965 4.727 40 0 JJABMN CCOc1ccccc1NS(=O)(=O)c1ccc2c(c1)CCCN2C(=O)c1ccc(C)cc1 ZINC000020766100 195221479 /nfs/dbraw/zinc/22/14/79/195221479.db2.gz TYNSIFGOKWYMIQ-UHFFFAOYSA-N 0 1 450.560 4.788 40 0 JJABMN COc1ccccc1CNCc1cc2c(C(C)(C)C)nn(-c3ccc(Cl)cc3)c2[nH]c1=O ZINC000057720591 195358251 /nfs/dbraw/zinc/35/82/51/195358251.db2.gz TZHIXYXCZCZRAS-UHFFFAOYSA-N 0 1 450.970 4.963 40 0 JJABMN Cc1c(-c2cccs2)n[nH]c1C(=O)Nc1ccc(-c2csc(N3CCOCC3)n2)cc1 ZINC000057775313 195360532 /nfs/dbraw/zinc/36/05/32/195360532.db2.gz GCLHFBYMQNUYCZ-UHFFFAOYSA-N 0 1 451.577 4.659 40 0 JJABMN CCOC(=O)COc1cc2ccc(C=C(C)C)nc2c(NS(=O)(=O)c2ccc(C)cc2)c1 ZINC000002528500 520801402 /nfs/dbraw/zinc/80/14/02/520801402.db2.gz MWYIBGSOAYLDRH-UHFFFAOYSA-N 0 1 454.548 4.709 40 0 in-vitro JJABMN CC[C@H](c1nnnn1C(C)(C)CC)N(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C1CCCCC1 ZINC000013501206 522981452 /nfs/dbraw/zinc/98/14/52/522981452.db2.gz MDULJEMFACCAQB-OAQYLSRUSA-N 0 1 480.613 4.674 40 0 JJABMN CC[C@@H](Oc1cccc2ccccc21)C(=O)Nc1ccc(S(=O)(=O)Nc2nccc(C)n2)cc1 ZINC000022510776 523054266 /nfs/dbraw/zinc/05/42/66/523054266.db2.gz VMQZYIMJGCJSOD-JOCHJYFZSA-N 0 1 476.558 4.535 40 0 JJABMN COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)[C@@H](C)Oc2ccccc2C)cc1 ZINC000020481844 523843295 /nfs/dbraw/zinc/84/32/95/523843295.db2.gz ZKHSUGAQCDXPEZ-GOSISDBHSA-N 0 1 454.548 4.519 40 0 JJABMN COc1ccc(CNC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3cc(C)ccc3C)c2)cc1OC ZINC000022510492 524066171 /nfs/dbraw/zinc/06/61/71/524066171.db2.gz MGMQAQDVCTZPJX-UHFFFAOYSA-N 0 1 488.993 4.705 40 0 JJABMN COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)[C@@H](C)Oc3cccc(Cl)c3)cc2)c1 ZINC000022524700 524869849 /nfs/dbraw/zinc/86/98/49/524869849.db2.gz QRQQJNQKQBJOJS-OAHLLOKOSA-N 0 1 490.965 4.564 40 0 JJABMN Cc1ccccc1NS(=O)(=O)c1cc(C(=O)NCc2ccc(-n3ccnc3)cc2)ccc1Cl ZINC000038771224 525272937 /nfs/dbraw/zinc/27/29/37/525272937.db2.gz LIQBOBGJKTUMDR-UHFFFAOYSA-N 0 1 480.977 4.565 40 0 JJABMN Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCc3ccccc3-n3ccnc3)ccc2Cl)c(C)c1 ZINC000044844195 525295538 /nfs/dbraw/zinc/29/55/38/525295538.db2.gz YHAAHBKEUVZYRW-UHFFFAOYSA-N 0 1 495.004 4.873 40 0 JJABMN Cc1ccc(S(=O)(=O)[N-]c2cccc(C(=O)NCc3ccc(C[NH+]4CCCC4)cc3)c2C)cc1 ZINC000044872054 525613452 /nfs/dbraw/zinc/61/34/52/525613452.db2.gz DNUAGUGXCBFLSR-UHFFFAOYSA-N 0 1 477.630 4.630 40 0 JJABMN O=C(NCc1ccc(C[NH+]2CCCC2)cc1)c1cc([N-]S(=O)(=O)c2ccccc2)ccc1Cl ZINC000044872781 526656493 /nfs/dbraw/zinc/65/64/93/526656493.db2.gz INVHLUGNWSYKAH-UHFFFAOYSA-N 0 1 484.021 4.667 40 0 JJABMN O=C1C[C@@H](N2CCN(C(c3ccccc3)c3ccccc3)CC2)C(=O)N1c1ccc(F)c(Cl)c1 ZINC000023286592 527018111 /nfs/dbraw/zinc/01/81/11/527018111.db2.gz ITPJVVTUVWFFBB-XMMPIXPASA-N 0 1 477.967 4.518 40 0 JJABMN O=C(Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1)c1cccc(OCc2ccccc2)c1 ZINC000022522066 527255994 /nfs/dbraw/zinc/25/59/94/527255994.db2.gz YYHGGPYJXBXRGU-UHFFFAOYSA-N 0 1 459.527 4.714 40 0 JJABMN Nc1cc(N)nc(SCC(=O)N2N=C3/C(=C/c4cccs4)CCC[C@H]3[C@H]2c2cccs2)n1 ZINC000008779963 554677263 /nfs/dbraw/zinc/67/72/63/554677263.db2.gz YBEVJXKTFPXSJC-JHJIPPAWSA-N 0 1 482.660 4.679 40 0 JJABMN Cc1cccc([N-]S(=O)(=O)c2ccc(NC(=O)C3CC[NH+](Cc4ccccc4)CC3)cc2)c1 ZINC000009062819 554880459 /nfs/dbraw/zinc/88/04/59/554880459.db2.gz CJCUOQXRBRUKKO-UHFFFAOYSA-N 0 1 463.603 4.647 40 0 JJABMN O=S(=O)(c1ccc(Br)cc1)N1CCC(c2nc3ccc(Cl)cc3[nH]2)CC1 ZINC000013471266 555402472 /nfs/dbraw/zinc/40/24/72/555402472.db2.gz IRCBAGNQRWFQDP-UHFFFAOYSA-N 0 1 454.777 4.547 40 0 JJABMN COc1ccc2[nH]c(=O)c(CN([C@H](c3nnnn3Cc3ccccc3)C(C)C)C3CCCC3)cc2c1 ZINC000013498655 555423409 /nfs/dbraw/zinc/42/34/09/555423409.db2.gz WCMKYUBFKMSNTN-SANMLTNESA-N 0 1 486.620 4.713 40 0 JJABMN CCC[C@H](c1nnnn1C[C@@H]1CCCO1)N(Cc1cc2cc(C)c(C)cc2[nH]c1=O)C1CCCC1 ZINC000013499485 555432337 /nfs/dbraw/zinc/43/23/37/555432337.db2.gz MWXRTWVZRPSMNC-UKILVPOCSA-N 0 1 478.641 4.596 40 0 JJABMN CCC[C@@H](c1nnnn1C(C)(C)C)N(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C1CCCCC1 ZINC000013500198 555437800 /nfs/dbraw/zinc/43/78/00/555437800.db2.gz WAROKDXYIGPJSE-NRFANRHFSA-N 0 1 480.613 4.674 40 0 JJABMN Cc1ccc2[nH]c(=O)c(CN([C@@H](c3nnnn3Cc3ccco3)C(C)C)C3CCCC3)cc2c1 ZINC000013500636 555442181 /nfs/dbraw/zinc/44/21/81/555442181.db2.gz DUQKXWSMFKLKIL-XMMPIXPASA-N 0 1 460.582 4.606 40 0 JJABMN CCC(C)(C)n1nnnc1[C@@H](C(C)C)N(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C1CCCC1 ZINC000013500682 555442583 /nfs/dbraw/zinc/44/25/83/555442583.db2.gz SPDFXDUBNGYSFE-HSZRJFAPSA-N 0 1 480.613 4.530 40 0 JJABMN CCC(C)(C)n1nnnc1[C@H](C(C)C)N(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C1CCCC1 ZINC000013500683 555442604 /nfs/dbraw/zinc/44/26/04/555442604.db2.gz SPDFXDUBNGYSFE-QHCPKHFHSA-N 0 1 480.613 4.530 40 0 JJABMN CC[C@H](C)Oc1c(Cl)cc(/C=C2\C(=O)NC(=S)N(c3cccc(C)c3)C2=O)cc1OC ZINC000009973102 555573511 /nfs/dbraw/zinc/57/35/11/555573511.db2.gz UTXWZFMYEMNOGV-FBJMNJBLSA-N 0 1 458.967 4.666 40 0 JJABMN CC[C@@H](Oc1ccccc1C)C(=O)Nc1ccc(S(=O)(=O)Nc2cc(OC)ccc2OC)cc1 ZINC000020046804 555617232 /nfs/dbraw/zinc/61/72/32/555617232.db2.gz XDFXSQZJNKXQCK-JOCHJYFZSA-N 0 1 484.574 4.609 40 0 JJABMN CCOC(=O)c1ccc(C)c(NC(=O)c2ccccc2NS(=O)(=O)c2ccc(C)cc2)c1 ZINC000010112321 555625373 /nfs/dbraw/zinc/62/53/73/555625373.db2.gz LIZGOLFBANCLPU-UHFFFAOYSA-N 0 1 452.532 4.533 40 0 JJABMN CCc1ccccc1N1C(=O)/C(=C/c2cc(Cl)c(O[C@@H](C)CC)c(OC)c2)C(=O)NC1=S ZINC000010131012 555635083 /nfs/dbraw/zinc/63/50/83/555635083.db2.gz JPCROKAGTYRNNN-MPMPPSQCSA-N 0 1 472.994 4.920 40 0 JJABMN Cn1c(NC[C@@H](N)Cc2ccccc2)nc(-c2ccncc2)c(-c2ccc3ccccc3c2)c1=O ZINC000013982572 555666566 /nfs/dbraw/zinc/66/65/66/555666566.db2.gz RQVKVJIRFKVPBF-VWLOTQADSA-N 0 1 461.569 4.644 40 0 in-man JJABMN CCc1ccc(CCC(=O)Nc2ccc(S(=O)(=O)Nc3ccc(OC)cc3OC)cc2)cc1 ZINC000010314987 555681282 /nfs/dbraw/zinc/68/12/82/555681282.db2.gz UHMKKCABDRLHAM-UHFFFAOYSA-N 0 1 468.575 4.638 40 0 JJABMN CCCCNC(=O)c1ccccc1NC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2)c1 ZINC000014153522 555709722 /nfs/dbraw/zinc/70/97/22/555709722.db2.gz NBIFRIRTBCLENK-UHFFFAOYSA-N 0 1 485.993 4.923 40 0 JJABMN COC(=O)c1ccc(C)c(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccc(C)cc3)c2)c1 ZINC000014153484 555709756 /nfs/dbraw/zinc/70/97/56/555709756.db2.gz NYYRCRQINRYUPS-UHFFFAOYSA-N 0 1 472.950 4.797 40 0 JJABMN CCCCNC(=O)c1ccccc1NC(=O)c1ccccc1NS(=O)(=O)c1ccc(C)cc1 ZINC000014153721 555709901 /nfs/dbraw/zinc/70/99/01/555709901.db2.gz FCFXYABBTMBXLD-UHFFFAOYSA-N 0 1 465.575 4.578 40 0 JJABMN Cc1cccc(NS(=O)(=O)c2cc(C(=O)NCCSCc3ccco3)ccc2Cl)c1 ZINC000014153964 555710624 /nfs/dbraw/zinc/71/06/24/555710624.db2.gz MCNYKGPLRKVRBK-UHFFFAOYSA-N 0 1 464.996 4.705 40 0 JJABMN COc1c(Br)c2ccccc2cc1C(=O)Nc1ccccc1N1CCN(C)CC1 ZINC000014273706 555774239 /nfs/dbraw/zinc/77/42/39/555774239.db2.gz HRKBPHHGILSJQE-UHFFFAOYSA-N 0 1 454.368 4.615 40 0 JJABMN COc1ccccc1NS(=O)(=O)c1cc(NC(=O)C[C@@H]2C[C@H]3CC[C@@H]2C3)ccc1N1CCCC1 ZINC000014361185 555799358 /nfs/dbraw/zinc/79/93/58/555799358.db2.gz PFGXHNVHFHWGEA-ZCNNSNEGSA-N 0 1 483.634 4.861 40 0 JJABMN CCOC(=O)c1ccc(NC(=O)N2Cc3[nH]cnc3C[C@H]2c2nc(-c3ccc(Cl)cc3)no2)cc1 ZINC000015707188 555952998 /nfs/dbraw/zinc/95/29/98/555952998.db2.gz 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Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)Nc3ccc4c(c3)OCCO4)ccc2Cl)c1 ZINC000408547737 570193954 /nfs/dbraw/zinc/19/39/54/570193954.db2.gz MDKQTVHRQFBMJN-UHFFFAOYSA-N 0 1 472.950 4.781 40 0 JJABMN CCOc1cc(NS(=O)(=O)c2ccc(F)cc2)c(OCC)cc1NC(=O)c1cccc(OC)c1 ZINC000001324603 194085691 /nfs/dbraw/zinc/08/56/91/194085691.db2.gz XGAZXKVIEWDNTO-UHFFFAOYSA-N 0 1 488.537 4.685 40 0 JJABMN CC[C@H](c1nnnn1Cc1ccco1)N(Cc1cc2ccc(C)cc2[nH]c1=O)C1CCCCC1 ZINC000001374321 194108852 /nfs/dbraw/zinc/10/88/52/194108852.db2.gz PTXPONUVPRZGHV-XMMPIXPASA-N 0 1 460.582 4.750 40 0 JJABMN CC[C@@H](c1nnnn1C(C)(C)CC)N(Cc1cc2cc(OC)c(OC)cc2[nH]c1=O)C1CCCCC1 ZINC000001374920 194109388 /nfs/dbraw/zinc/10/93/88/194109388.db2.gz OSXQDDGUIMNJGH-QFIPXVFZSA-N 0 1 496.656 4.963 40 0 JJABMN O=C1OC(c2cccc(Cl)c2)=N/C1=C/c1cc(Br)cc(Br)c1O ZINC000001735595 194132527 /nfs/dbraw/zinc/13/25/27/194132527.db2.gz KHXKHAJFNOPZTP-AWNIVKPZSA-N 0 1 457.505 4.915 40 0 JJABMN COc1ccc(Cl)cc1NS(=O)(=O)c1ccc2c(c1)CCCN2C(=O)c1ccc(F)cc1 ZINC000020766879 195222445 /nfs/dbraw/zinc/22/24/45/195222445.db2.gz UZUSMLMSFKYJHN-UHFFFAOYSA-N 0 1 474.941 4.882 40 0 JJABMN COc1cc(C)c(Br)cc1S(=O)(=O)Nc1ccc(-c2cn3ccccc3n2)cc1 ZINC000016780423 522183319 /nfs/dbraw/zinc/18/33/19/522183319.db2.gz MTLPFIPCXLYOLB-UHFFFAOYSA-N 0 1 472.364 4.882 40 0 JJABMN CC[C@@H](Oc1cccc(OC)c1)C(=O)Nc1ccc(S(=O)(=O)Nc2cc(C)ccc2OC)cc1 ZINC000044848845 523052963 /nfs/dbraw/zinc/05/29/63/523052963.db2.gz JCQJILZDFNRBJY-HSZRJFAPSA-N 0 1 484.574 4.609 40 0 JJABMN CC[C@@H](Oc1cccc2ccccc21)C(=O)Nc1ccc(S(=O)(=O)Nc2cccnc2)cc1 ZINC000020458587 523054845 /nfs/dbraw/zinc/05/48/45/523054845.db2.gz NHSLYAJAUKETJJ-HSZRJFAPSA-N 0 1 461.543 4.832 40 0 JJABMN COc1ccc(CNC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccc(C)cc3C)c2)cc1OC ZINC000020461814 524066192 /nfs/dbraw/zinc/06/61/92/524066192.db2.gz CSMLLGKRCJFDNG-UHFFFAOYSA-N 0 1 488.993 4.705 40 0 JJABMN Cc1ccc(C)c([N-]S(=O)(=O)c2cc(C(=O)NCc3ccc(C[NH+]4CCCC4)cc3)ccc2C)c1 ZINC000044871741 524162131 /nfs/dbraw/zinc/16/21/31/524162131.db2.gz RTIDLYZGAMKYCT-UHFFFAOYSA-N 0 1 491.657 4.938 40 0 JJABMN COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)[C@H](C)Oc3cccc(Cl)c3)cc2)c1 ZINC000022524705 524869798 /nfs/dbraw/zinc/86/97/98/524869798.db2.gz QRQQJNQKQBJOJS-HNNXBMFYSA-N 0 1 490.965 4.564 40 0 JJABMN COc1ccc([C@H](C)NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3cccc(C)c3)c2)cc1 ZINC000022508887 525314933 /nfs/dbraw/zinc/31/49/33/525314933.db2.gz FPWUZMVYQCPLQH-INIZCTEOSA-N 0 1 458.967 4.949 40 0 JJABMN Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)CSCc3c(Cl)cccc3Cl)cc2)n1 ZINC000030753118 525696551 /nfs/dbraw/zinc/69/65/51/525696551.db2.gz SNJLLUOWSXICNB-UHFFFAOYSA-N 0 1 497.429 4.765 40 0 JJABMN O=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1ccc(CSc2ccccc2)cc1 ZINC000020035311 527256843 /nfs/dbraw/zinc/25/68/43/527256843.db2.gz FKUAPAVTUZDDGQ-UHFFFAOYSA-N 0 1 476.583 4.822 40 0 JJABMN COc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)cc3)c(F)c2)c(OC)c1 ZINC000008810091 554689177 /nfs/dbraw/zinc/68/91/77/554689177.db2.gz FXNIZZODRHJKBS-UHFFFAOYSA-N 0 1 464.902 4.549 40 0 JJABMN COc1ccc(Cl)cc1NS(=O)(=O)c1ccc(NC(=O)c2ccccc2F)c(F)c1 ZINC000008810706 554691218 /nfs/dbraw/zinc/69/12/18/554691218.db2.gz ABNCEWVJSKUEDC-UHFFFAOYSA-N 0 1 452.866 4.680 40 0 JJABMN Cc1ccccc1[N-]S(=O)(=O)c1ccc(NC(=O)C2CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000009062826 554880346 /nfs/dbraw/zinc/88/03/46/554880346.db2.gz VNPQJYGGMBXQLR-UHFFFAOYSA-N 0 1 463.603 4.647 40 0 JJABMN CCOc1ccc2[nH]c(=O)c(CN([C@H](CC)c3nnnn3C(C)(C)C)C3CCCCC3)cc2c1 ZINC000013494596 555405535 /nfs/dbraw/zinc/40/55/35/555405535.db2.gz ZBOPPWUNNDLRNI-HSZRJFAPSA-N 0 1 466.630 4.954 40 0 JJABMN COc1ccc2[nH]c(=O)c(CN([C@@H](c3nnnn3Cc3ccccc3)C(C)C)C3CCCC3)cc2c1 ZINC000013498656 555423355 /nfs/dbraw/zinc/42/33/55/555423355.db2.gz WCMKYUBFKMSNTN-AREMUKBSSA-N 0 1 486.620 4.713 40 0 JJABMN Cc1cc(C)c2cc(CN([C@@H](c3nnnn3C[C@@H]3CCCO3)C(C)C)C3CCCCC3)c(=O)[nH]c2c1 ZINC000013499048 555427594 /nfs/dbraw/zinc/42/75/94/555427594.db2.gz YUGXOPUKUJDEAS-JYFHCDHNSA-N 0 1 492.668 4.842 40 0 JJABMN Cc1cc(C)c2cc(CN([C@@H](c3nnnn3Cc3ccco3)C(C)C)C3CCCC3)c(=O)[nH]c2c1 ZINC000013499094 555428086 /nfs/dbraw/zinc/42/80/86/555428086.db2.gz QLMMGPXQJQYFQX-RUZDIDTESA-N 0 1 474.609 4.915 40 0 JJABMN CCC[C@H](c1nnnn1C[C@@H]1CCCO1)N(Cc1cc2cc(C)cc(C)c2[nH]c1=O)C1CCCC1 ZINC000013500069 555436041 /nfs/dbraw/zinc/43/60/41/555436041.db2.gz JAXYRMNIPTUFFH-BJKOFHAPSA-N 0 1 478.641 4.596 40 0 JJABMN Cc1ccc2[nH]c(=O)c(CN([C@@H](c3nnnn3C[C@@H]3CCCO3)C(C)C)C3CCCCC3)cc2c1 ZINC000013500650 555442577 /nfs/dbraw/zinc/44/25/77/555442577.db2.gz WDHTVSRQCNPJFB-UKILVPOCSA-N 0 1 478.641 4.534 40 0 JJABMN O=C(CSc1nc(-c2ccc(Br)cc2)n[nH]1)Nc1ccc(Br)cc1 ZINC000019927771 555542516 /nfs/dbraw/zinc/54/25/16/555542516.db2.gz VGJOBPQXKTZFFC-UHFFFAOYSA-N 0 1 468.174 4.728 40 0 JJABMN O=C(Nc1ccc(N2CCCC2=O)cc1)c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2)c1 ZINC000019932662 555549914 /nfs/dbraw/zinc/54/99/14/555549914.db2.gz ZCGVZSOIXWYUIJ-UHFFFAOYSA-N 0 1 469.950 4.520 40 0 JJABMN CCOc1ccccc1CCCNC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2)c1 ZINC000013674870 555566118 /nfs/dbraw/zinc/56/61/18/555566118.db2.gz RLWWQJQFWPHJEC-UHFFFAOYSA-N 0 1 472.994 4.902 40 0 JJABMN CCOc1cc(Cl)c(/C=C2\C(=O)NC(=S)N(c3ccc(CC)cc3)C2=O)cc1OCC ZINC000009972548 555572060 /nfs/dbraw/zinc/57/20/60/555572060.db2.gz MRXSXAFCKMFVQM-GZTJUZNOSA-N 0 1 458.967 4.531 40 0 JJABMN CCc1ccc(N2C(=O)/C(=C/c3cc(Cl)c(OC(C)C)c(OC)c3)C(=O)NC2=S)cc1 ZINC000009972619 555572368 /nfs/dbraw/zinc/57/23/68/555572368.db2.gz QVCBIKLBSYZLMM-LICLKQGHSA-N 0 1 458.967 4.530 40 0 JJABMN C=CCc1cc(/C=C2\C(=O)NC(=S)N(c3ccc(CC)cc3)C2=O)cc(OCC)c1OCC ZINC000010131381 555635585 /nfs/dbraw/zinc/63/55/85/555635585.db2.gz HVJZROHHRQNHRW-RCCKNPSSSA-N 0 1 464.587 4.606 40 0 JJABMN COC(=O)c1ccc(Cl)c(NC(=O)CSc2nc(-c3ccc(Cl)cc3Cl)n[nH]2)c1 ZINC000014152506 555708210 /nfs/dbraw/zinc/70/82/10/555708210.db2.gz LMDUZNAOTAGPOG-UHFFFAOYSA-N 0 1 471.753 4.949 40 0 JJABMN COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)[C@@H](C)Oc3ccc(Cl)cc3)cc2)c1 ZINC000014397631 555803223 /nfs/dbraw/zinc/80/32/23/555803223.db2.gz IDBGENMOUYPTBG-OAHLLOKOSA-N 0 1 490.965 4.564 40 0 JJABMN COc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@H](C)Oc3ccc(Cl)cc3)cc2)c(OC)c1 ZINC000014399072 555804458 /nfs/dbraw/zinc/80/44/58/555804458.db2.gz XJDBFGBPYWJHST-HNNXBMFYSA-N 0 1 490.965 4.564 40 0 JJABMN COc1ccc([C@H]2c3c(O)n(-c4ccc(Br)cc4)c(O)c3ON2c2ccccc2C)cc1 ZINC000011859315 555838513 /nfs/dbraw/zinc/83/85/13/555838513.db2.gz KXBLFULCECQWAW-XPWALMASSA-N 0 1 493.357 4.817 40 0 JJABMN COC(=O)[C@](NC(=O)Cc1ccccc1)(Nc1nc2ccc(C(C)C)cc2s1)C(F)(F)F ZINC000015277113 555892580 /nfs/dbraw/zinc/89/25/80/555892580.db2.gz IAOZOGPLDBHVIB-NRFANRHFSA-N 0 1 465.497 4.622 40 0 JJABMN O=C(NC1CCCCC1)N1Cc2[nH]cnc2C[C@H]1c1nc(-c2ccc(C(F)(F)F)cc2)no1 ZINC000015675772 555934547 /nfs/dbraw/zinc/93/45/47/555934547.db2.gz UXAYNZGQYBFLMO-SFHVURJKSA-N 0 1 460.460 4.620 40 0 biogenic,in-vitro JJABMN Cc1ccc(NC(=O)N2Cc3[nH]cnc3C[C@H]2c2nc(-c3ccc(OC(F)(F)F)cc3)no2)cc1 ZINC000015675843 555934970 /nfs/dbraw/zinc/93/49/70/555934970.db2.gz YFEMQYNFZSRABB-IBGZPJMESA-N 0 1 484.438 4.998 40 0 biogenic,in-vitro JJABMN COc1cc([C@H]2c3c(O)n(-c4ccc(Cl)cc4)c(O)c3ON2c2ccc(Cl)cc2)ccc1O ZINC000017746517 556265834 /nfs/dbraw/zinc/26/58/34/556265834.db2.gz DATOMUUNBYGINO-FSSWDIPSSA-N 0 1 485.323 4.759 40 0 JJABMN COc1ccc([C@H]2c3c(O)n(-c4ccccc4C)c(O)c3ON2c2ccccc2)cc1Br ZINC000018008621 556275828 /nfs/dbraw/zinc/27/58/28/556275828.db2.gz YRLAJCYNFMQPET-VJBWXMMDSA-N 0 1 493.357 4.817 40 0 JJABMN Nc1cc(N)nc(SCC(=O)N2N=C3/C(=C/c4ccccc4)CCC[C@H]3[C@H]2c2ccccc2)n1 ZINC000013076075 556277817 /nfs/dbraw/zinc/27/78/17/556277817.db2.gz ICQZVIZKOBZAHP-RFBKLHMSSA-N 0 1 470.602 4.556 40 0 JJABMN CC[C@@H](Oc1cccc2ccccc21)C(=O)Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1 ZINC000030850414 556377175 /nfs/dbraw/zinc/37/71/75/556377175.db2.gz HGGNLZFIPPZDEW-JOCHJYFZSA-N 0 1 461.543 4.832 40 0 JJABMN CC[C@@H]1CCCC[N@@H+]1CCCNC(=O)c1ccc([N-]S(=O)(=O)c2ccc(C)cc2)cc1Cl ZINC000030865757 556383034 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