smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCOC(=O)c1ccc(S(=O)(=O)Nc2ccccc2S(=O)(=O)N(C)C2CCCCC2)cc1 ZINC000003316105 194278900 /nfs/dbraw/zinc/27/89/00/194278900.db2.gz CBUFJBJRJSTQSZ-UHFFFAOYSA-N 0 2 480.608 3.617 50 0 JHAALN COc1ccc(NC(C)=O)cc1NS(=O)(=O)c1cc(Br)ccc1Br ZINC000012630370 195062290 /nfs/dbraw/zinc/06/22/90/195062290.db2.gz MAVBSSJFXHKLBY-UHFFFAOYSA-N 0 2 478.162 3.979 50 0 JHAALN CCOc1cc2[nH]c(=S)n(CCCCC(=O)NCc3cccnc3)c(=O)c2cc1OCC ZINC000020644738 195195021 /nfs/dbraw/zinc/19/50/21/195195021.db2.gz VWRPPSFSEKCEKN-UHFFFAOYSA-N 0 2 456.568 3.738 50 0 JHAALN CC(=O)Nc1c(C)noc1/C=C/c1ccc(S(=O)(=O)Nc2ccc3c(c2)OCCO3)s1 ZINC000033306452 519702461 /nfs/dbraw/zinc/70/24/61/519702461.db2.gz VSAHOVOHACTGJQ-QPJJXVBHSA-N 0 2 461.521 3.745 50 0 JHAALN Cc1ccc(C)c(S(=O)(=O)Nc2ccc(N3CCN(c4cccc[nH+]4)CC3)cc2C(=O)[O-])c1 ZINC000033259957 524194351 /nfs/dbraw/zinc/19/43/51/524194351.db2.gz PVXCVRNPUTYUDK-UHFFFAOYSA-N 0 2 466.563 3.524 50 0 JHAALN Cc1c(Cl)cccc1S(=O)(=O)Nc1ccc(N2CCN(c3cccc[nH+]3)CC2)c(C(=O)[O-])c1 ZINC000033253042 525785217 /nfs/dbraw/zinc/78/52/17/525785217.db2.gz ZRCZSQRKPOGCBY-UHFFFAOYSA-N 0 2 486.981 3.869 50 0 JHAALN Cc1nn(Cc2ccc(C(=O)N3NC(C)=C[C@]3(O)C(F)(F)F)cc2)c(C)c1Br ZINC000000652857 553733716 /nfs/dbraw/zinc/73/37/16/553733716.db2.gz MUDROFVVGAGUDR-KRWDZBQOSA-N 0 2 459.266 3.783 50 0 JHAALN CC(C)CCNS(=O)(=O)c1ccc2c(c1)C(=O)c1cc(S(=O)(=O)NCCC(C)C)ccc1-2 ZINC000000826473 553788341 /nfs/dbraw/zinc/78/83/41/553788341.db2.gz GDQGEKWLRCKEMY-UHFFFAOYSA-N 0 2 478.636 3.547 50 0 JHAALN CCS(=O)(=O)c1ccc(O)c(NC(=O)c2cccc(S(=O)(=O)Nc3cccc(C)c3)c2)c1 ZINC000002655668 554271427 /nfs/dbraw/zinc/27/14/27/554271427.db2.gz NRWXYCZBBGABIL-UHFFFAOYSA-N 0 2 474.560 3.547 50 0 JHAALN O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)/C(=C/c1ccccc1)NC(=O)c1ccco1 ZINC000002841261 554373014 /nfs/dbraw/zinc/37/30/14/554373014.db2.gz RKDVLIPUSKTLDE-CYVLTUHYSA-N 0 2 494.554 3.947 50 0 JHAALN COc1ccc(Cn2c(=O)c3ccc(C(=O)N4CCc5ccccc5C4)cc3[nH]c2=S)cc1 ZINC000003630335 554467623 /nfs/dbraw/zinc/46/76/23/554467623.db2.gz MMRNVWIJCVJTKC-UHFFFAOYSA-N 0 2 457.555 3.941 50 0 JHAALN C[C@H]1CN(c2nc3ccccc3nc2NS(=O)(=O)c2ccc(Br)cc2)C[C@H](C)O1 ZINC000006250982 554523169 /nfs/dbraw/zinc/52/31/69/554523169.db2.gz XEINNWDMPWDUBD-KBPBESRZSA-N 0 2 477.384 3.807 50 0 JHAALN COc1ccc(CCNC(=O)c2cccc(NS(=O)(=O)c3ccccc3F)c2)cc1OC ZINC000006267813 554523695 /nfs/dbraw/zinc/52/36/95/554523695.db2.gz GRTYSLYSEWTLEP-UHFFFAOYSA-N 0 2 458.511 3.616 50 0 JHAALN CCOc1cc([C@@H]2[NH2+][C@H](C(=O)[O-])CS2)ccc1OC(=O)c1ccc(Br)cc1 ZINC000008920076 554816895 /nfs/dbraw/zinc/81/68/95/554816895.db2.gz BASDMYFYVQGREX-WMLDXEAASA-N 0 2 452.326 3.855 50 0 JHAALN O=S(=O)(Nc1nc2ccccc2nc1Sc1nnnn1-c1ccccc1)c1ccc(F)cc1 ZINC000009126863 554921247 /nfs/dbraw/zinc/92/12/47/554921247.db2.gz ATEUCKVDKOTOFV-UHFFFAOYSA-N 0 2 479.522 3.697 50 0 JHAALN Cc1cccc(OCCNC(=O)c2ccc(NC(=O)C[C@@H]3SC(N4CCCCC4)=NC3=O)cc2)c1 ZINC000009255167 555031280 /nfs/dbraw/zinc/03/12/80/555031280.db2.gz JXTXULLUZPLANG-QFIPXVFZSA-N 0 2 494.617 3.616 50 0 JHAALN Cc1cccc(OCCNC(=O)c2ccc(NC(=O)CC3SC(N4CCCCC4)=NC3=O)cc2)c1 ZINC000009255167 555031281 /nfs/dbraw/zinc/03/12/81/555031281.db2.gz JXTXULLUZPLANG-QFIPXVFZSA-N 0 2 494.617 3.616 50 0 JHAALN O=C(C[C@H]1SC(N2CCCC2)=NC1=O)Nc1ccc(C(=O)N[C@@H]2CCCc3ccccc32)cc1 ZINC000009417063 555184557 /nfs/dbraw/zinc/18/45/57/555184557.db2.gz QRLWYRRCHYIKEQ-FGZHOGPDSA-N 0 2 476.602 3.916 50 0 JHAALN O=C(CC1SC(N2CCCC2)=NC1=O)Nc1ccc(C(=O)N[C@@H]2CCCc3ccccc32)cc1 ZINC000009417063 555184558 /nfs/dbraw/zinc/18/45/58/555184558.db2.gz QRLWYRRCHYIKEQ-FGZHOGPDSA-N 0 2 476.602 3.916 50 0 JHAALN COc1ccc(NC(C)=O)cc1S(=O)(=O)Nc1cc(OC)c(NC(=O)c2ccccc2)cc1OC ZINC000009490978 555267289 /nfs/dbraw/zinc/26/72/89/555267289.db2.gz KTHPIORUBAJSRO-UHFFFAOYSA-N 0 2 499.545 3.724 50 0 JHAALN COc1cc(NS(=O)(=O)c2cc(C(=O)NCCCc3ccccc3)ccc2OC)cc(OC)c1 ZINC000009491391 555268941 /nfs/dbraw/zinc/26/89/41/555268941.db2.gz YAGIJWHUZSLNCC-UHFFFAOYSA-N 0 2 484.574 3.876 50 0 JHAALN Cc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2N2CCN(C(=O)c3cccs3)CC2)cc1 ZINC000009715700 555448386 /nfs/dbraw/zinc/44/83/86/555448386.db2.gz TZOUQOMCZLPYBT-UHFFFAOYSA-N 0 2 493.614 3.763 50 0 JHAALN COc1ccc(S(=O)(=O)Nc2nc3ccc(C(=O)NC[C@H](O)c4ccccc4)cc3s2)cc1 ZINC000013729130 555602602 /nfs/dbraw/zinc/60/26/02/555602602.db2.gz ZOEVSFJXTQFZRJ-FQEVSTJZSA-N 0 2 483.571 3.569 50 0 JHAALN C[C@H](NC(=O)c1ccc(NC(=O)C[C@@H]2SC(N3CCCC3)=NC2=O)cc1)c1cccs1 ZINC000010219225 555652390 /nfs/dbraw/zinc/65/23/90/555652390.db2.gz RTQACSGSMUUOTP-KSSFIOAISA-N 0 2 456.593 3.662 50 0 JHAALN C[C@H](NC(=O)c1ccc(NC(=O)CC2SC(N3CCCC3)=NC2=O)cc1)c1cccs1 ZINC000010219225 555652395 /nfs/dbraw/zinc/65/23/95/555652395.db2.gz RTQACSGSMUUOTP-KSSFIOAISA-N 0 2 456.593 3.662 50 0 JHAALN COc1ccccc1NS(=O)(=O)c1ccc(NS(=O)(=O)c2cc(F)ccc2F)cc1 ZINC000020275061 555749700 /nfs/dbraw/zinc/74/97/00/555749700.db2.gz JFFQNCVXIJHXRV-UHFFFAOYSA-N 0 2 454.476 3.575 50 0 JHAALN O=C1C([C@H](c2cccc(Br)c2)N2CCOCC2)Sc2nc(-c3ccco3)nn21 ZINC000022852045 555958836 /nfs/dbraw/zinc/95/88/36/555958836.db2.gz NCKJQCDKDXOPSJ-HNNXBMFYSA-N 0 2 461.341 3.941 50 0 JHAALN COc1ccccc1NS(=O)(=O)c1cc(C(=O)N(C)Cc2ccc3c(c2)OCO3)ccc1F ZINC000012532654 556003629 /nfs/dbraw/zinc/00/36/29/556003629.db2.gz XYSGOOAJGLIYDN-UHFFFAOYSA-N 0 2 472.494 3.636 50 0 JHAALN CCCOc1ccc(C(F)(F)F)cc1NS(=O)(=O)c1cc(C(=O)OC)cc(C(=O)OC)c1 ZINC000012548418 556026238 /nfs/dbraw/zinc/02/62/38/556026238.db2.gz ZDZIWAPJJNVBGJ-UHFFFAOYSA-N 0 2 475.441 3.868 50 0 JHAALN CN(Cc1ccccc1F)C(=O)c1ccc(NC(=O)C[C@@H]2SC(N3CCCC3)=NC2=O)cc1 ZINC000013015720 556207389 /nfs/dbraw/zinc/20/73/89/556207389.db2.gz HYRFHEIMQOBOKP-FQEVSTJZSA-N 0 2 468.554 3.520 50 0 JHAALN CN(Cc1ccccc1F)C(=O)c1ccc(NC(=O)CC2SC(N3CCCC3)=NC2=O)cc1 ZINC000013015720 556207392 /nfs/dbraw/zinc/20/73/92/556207392.db2.gz HYRFHEIMQOBOKP-FQEVSTJZSA-N 0 2 468.554 3.520 50 0 JHAALN COc1c(Br)cc(Cl)cc1S(=O)(=O)Nc1ccc2nc3n(c(=O)c2c1)CCC3 ZINC000032833804 556506858 /nfs/dbraw/zinc/50/68/58/556506858.db2.gz JCVQMJNFJLXGSA-UHFFFAOYSA-N 0 2 484.759 3.568 50 0 JHAALN Cc1ccc(OCC(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)c2c1[C@@H](C)CC2=O ZINC000032909165 556532900 /nfs/dbraw/zinc/53/29/00/556532900.db2.gz YWDXVKBYFOPUGN-AWEZNQCLSA-N 0 2 471.560 3.960 50 0 JHAALN CS(=O)(=O)c1ncc(Cl)c(C(=O)Nc2c3ccccc3oc2C(=O)Nc2ccccc2)n1 ZINC000008611939 562947865 /nfs/dbraw/zinc/94/78/65/562947865.db2.gz AXQJIPJZDYAMRF-UHFFFAOYSA-N 0 2 470.894 3.784 50 0 JHAALN O=C([O-])c1cc(N2CCN(c3cccc[nH+]3)CC2)ccc1NS(=O)(=O)c1ccc(F)cc1Cl ZINC000033007106 569615217 /nfs/dbraw/zinc/61/52/17/569615217.db2.gz FKRYQVHWCJLTFY-UHFFFAOYSA-N 0 2 490.944 3.700 50 0 JHAALN CC(=O)Nc1c(C)cc(C)cc1-c1nnc(S[C@@H](C)C(=O)N2CCc3ccccc32)[nH]c1=O ZINC000064774544 569626760 /nfs/dbraw/zinc/62/67/60/569626760.db2.gz PONYTVQQPZGRRI-HNNXBMFYSA-N 0 2 463.563 3.889 50 0 JHAALN CCC(=O)Nc1ccc(C)cc1-c1nnc(S[C@@H](C)C(=O)N2CCc3ccccc32)[nH]c1=O ZINC000064774930 569627207 /nfs/dbraw/zinc/62/72/07/569627207.db2.gz FHLRBEUKENOPBT-HNNXBMFYSA-N 0 2 463.563 3.971 50 0 JHAALN CCCCOc1ccc(-c2nnc(CCC(=O)NCCc3ccc(OC)cc3)c(=O)[nH]2)cc1 ZINC000034763353 569658105 /nfs/dbraw/zinc/65/81/05/569658105.db2.gz VQYFXDUICUDOJJ-UHFFFAOYSA-N 0 2 450.539 3.723 50 0 JHAALN CC[C@H](C)Oc1ccc(-c2nnc(CCC(=O)NCCc3ccccc3OC)c(=O)[nH]2)cc1 ZINC000034763749 569658147 /nfs/dbraw/zinc/65/81/47/569658147.db2.gz YVASIDUMYRAIGS-KRWDZBQOSA-N 0 2 450.539 3.722 50 0 JHAALN COc1cc(OC)c(NS(=O)(=O)c2cc(-c3nnc(C(=O)N4CCCC4)o3)cs2)cc1Cl ZINC000065098756 569661796 /nfs/dbraw/zinc/66/17/96/569661796.db2.gz DEYKMFZWQVAHBL-UHFFFAOYSA-N 0 2 498.970 3.506 50 0 JHAALN Cc1c(Cl)cccc1NS(=O)(=O)c1cc(-c2nnc(C(=O)N3CCCC3)o2)cs1 ZINC000065098802 569661866 /nfs/dbraw/zinc/66/18/66/569661866.db2.gz VPZMVAMFOICVOG-UHFFFAOYSA-N 0 2 452.945 3.797 50 0 JHAALN CCc1noc(NC(C)=O)c1-c1ccc(OC)c(S(=O)(=O)Nc2cc(OC)ccc2OC)c1 ZINC000065116172 569666181 /nfs/dbraw/zinc/66/61/81/569666181.db2.gz LKCHMZYTHHBFGJ-UHFFFAOYSA-N 0 2 475.523 3.689 50 0 JHAALN CCCN1C(=O)C(c2c(CC)[nH]n(-c3cc(C)ccc3C)c2=O)=C(N2CCC(C)CC2)C1=O ZINC000035963596 569738040 /nfs/dbraw/zinc/73/80/40/569738040.db2.gz VFVIASJXQRVCNK-UHFFFAOYSA-N 0 2 450.583 3.979 50 0 JHAALN CCS(=O)(=O)Nc1nc2n(n1)[C@@H](c1ccccc1OC)CC(c1ccc(Br)cc1)=N2 ZINC000101618419 569801745 /nfs/dbraw/zinc/80/17/45/569801745.db2.gz WMNXAWVIHJWLOW-QGZVFWFLSA-N 0 2 490.383 3.867 50 0 JHAALN O=C(/C=C/c1ccc2c(c1)OCO2)Nc1ccc(S(=O)(=O)Nc2cnc3ccccc3n2)cc1 ZINC000001113876 194028729 /nfs/dbraw/zinc/02/87/29/194028729.db2.gz PFJBPXDSCODZJD-WUXMJOGZSA-N 0 2 474.498 3.811 50 0 JHAALN CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)c3cccc(Br)c3)cc2)s1 ZINC000001515915 194127265 /nfs/dbraw/zinc/12/72/65/194127265.db2.gz LRVOOFPGGLCHKL-UHFFFAOYSA-N 0 2 467.370 3.916 50 0 JHAALN Cc1cc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3ccc(Br)cc3)cc2)no1 ZINC000002233031 194158639 /nfs/dbraw/zinc/15/86/39/194158639.db2.gz XSAGGZMPAAAXIV-UHFFFAOYSA-N 0 2 495.380 3.673 50 0 JHAALN CCCOc1ccc(C(=O)NC(=S)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)cc1 ZINC000002316395 194159609 /nfs/dbraw/zinc/15/96/09/194159609.db2.gz LYUQXYSYJSOXSR-UHFFFAOYSA-N 0 2 476.605 3.860 50 0 JHAALN O=C(COC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1O)Nc1nc2ccccc2s1 ZINC000003220255 194241911 /nfs/dbraw/zinc/24/19/11/194241911.db2.gz BLAAYCCDZNCGRW-UHFFFAOYSA-N 0 2 489.556 3.660 50 0 JHAALN COC(=O)c1cc(OC)c(OC)cc1NS(=O)(=O)c1cc(C(F)(F)F)ccc1Cl ZINC000003329107 194284678 /nfs/dbraw/zinc/28/46/78/194284678.db2.gz PBHUBXFCXAADCE-UHFFFAOYSA-N 0 2 453.822 3.963 50 0 JHAALN O=C(COC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1)Nc1ccc(F)c(F)c1F ZINC000003346617 194293433 /nfs/dbraw/zinc/29/34/33/194293433.db2.gz OAQHQNARVXNACG-UHFFFAOYSA-N 0 2 470.450 3.762 50 0 JHAALN NC(=O)[C@@H]1Cc2ccccc2CN1Cc1nc(=O)c2sc(-c3ccc(Cl)cc3)cc2[nH]1 ZINC000012785856 195127997 /nfs/dbraw/zinc/12/79/97/195127997.db2.gz VZQAJJTWWHXMKS-SFHVURJKSA-N 0 2 450.951 3.717 50 0 JHAALN COc1ccc(NC(=O)c2ccccc2NS(=O)(=O)c2cc3c(cc2F)NC(=O)CC3)cc1 ZINC000059007068 195386847 /nfs/dbraw/zinc/38/68/47/195386847.db2.gz LXPFSTQTNZFQAD-UHFFFAOYSA-N 0 2 469.494 3.772 50 0 JHAALN CCC(=O)Nc1ccccc1-c1nnc(S[C@H](CC)C(=O)Nc2cccc(C(C)=O)c2)[nH]c1=O ZINC000045900357 521228760 /nfs/dbraw/zinc/22/87/60/521228760.db2.gz HQEBTXWUSCNDOR-LJQANCHMSA-N 0 2 479.562 3.892 50 0 JHAALN CCNC(=O)c1ccc(-c2nc3cc(NS(=O)(=O)c4cc(OC)ccc4OC)ccc3n2C)cc1 ZINC000033276967 521747358 /nfs/dbraw/zinc/74/73/58/521747358.db2.gz LXWWSMWRTOLBJY-UHFFFAOYSA-N 0 2 494.573 3.808 50 0 JHAALN COC(=O)c1c(C)[nH]c(C(=O)[C@H](C)OC(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)c1C ZINC000022467329 521751731 /nfs/dbraw/zinc/75/17/31/521751731.db2.gz RLUNWWRJJOVMRG-AWEZNQCLSA-N 0 2 490.559 3.709 50 0 JHAALN COC(=O)c1ccccc1NC(=O)C1=C(C)NC(=O)N[C@H]1c1cc(Cl)c(O)c(Br)c1 ZINC000016382411 522270141 /nfs/dbraw/zinc/27/01/41/522270141.db2.gz XPGVIBYCKOCAKM-INIZCTEOSA-N 0 2 494.729 3.861 50 0 JHAALN COc1ccc(Br)c(C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)c1 ZINC000002616660 523481128 /nfs/dbraw/zinc/48/11/28/523481128.db2.gz HDGSMLLQAZPOMY-UHFFFAOYSA-N 0 2 468.354 3.967 50 0 JHAALN C[C@H]1CN(S(=O)(=O)c2ccc(C(=O)Nc3nc4c(s3)Cc3ccccc3-4)cc2)C[C@H](C)O1 ZINC000008879906 524659550 /nfs/dbraw/zinc/65/95/50/524659550.db2.gz OVNSGDQFVLNNSP-GJZGRUSLSA-N 0 2 469.588 3.765 50 0 JHAALN COc1ccc(NS(=O)(=O)c2ccc(/C=C/c3onc(C)c3NC(C)=O)s2)c(OC)c1 ZINC000033303158 524689216 /nfs/dbraw/zinc/68/92/16/524689216.db2.gz MQVQEWWCWVLNMQ-RMKNXTFCSA-N 0 2 463.537 3.991 50 0 JHAALN C[C@@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC000008660762 525061135 /nfs/dbraw/zinc/06/11/35/525061135.db2.gz JPFVMXRPOCQYFR-KWJFTMPMSA-N 0 2 488.635 3.604 50 0 JHAALN O=C(CCn1c(=O)c2ccc(Cl)cc2[nH]c1=S)N1CCC[C@H]1c1ccc2c(c1)OCCO2 ZINC000023884914 526670144 /nfs/dbraw/zinc/67/01/44/526670144.db2.gz WKXWCOSZCAMYEV-SFHVURJKSA-N 0 2 471.966 3.864 50 0 JHAALN O=C(NN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O)c1csc(-c2ccccc2)n1 ZINC000008900072 526842402 /nfs/dbraw/zinc/84/24/02/526842402.db2.gz HOKNHORROVPJEH-UHFFFAOYSA-N 0 2 454.511 3.951 50 0 JHAALN CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Br)cc3)cc2)s1 ZINC000000846564 553796462 /nfs/dbraw/zinc/79/64/62/553796462.db2.gz JOZHWTKZRYCORB-UHFFFAOYSA-N 0 2 467.370 3.916 50 0 JHAALN COc1ccccc1NS(=O)(=O)c1cc(S(=O)(=O)Nc2ccccc2OC)c(C)cc1C ZINC000001226913 553936025 /nfs/dbraw/zinc/93/60/25/553936025.db2.gz SPASDIWYZSHOSJ-UHFFFAOYSA-N 0 2 476.576 3.922 50 0 JHAALN CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=S)Nc4ccccc4C)CC3)cc21 ZINC000002324599 554148804 /nfs/dbraw/zinc/14/88/04/554148804.db2.gz WAPSAXPMVPUAGD-UHFFFAOYSA-N 0 2 468.554 3.686 50 0 JHAALN O=C(COC(=O)c1ccccc1NS(=O)(=O)c1cccs1)Nc1ccc2c(c1)CCC2 ZINC000002651001 554267003 /nfs/dbraw/zinc/26/70/03/554267003.db2.gz FKASRQANJBEWFD-UHFFFAOYSA-N 0 2 456.545 3.833 50 0 JHAALN COc1cccc(CNC(=O)CCCCCn2c(=O)c3cc4c(cc3[nH]c2=S)OCO4)c1 ZINC000002974397 554414943 /nfs/dbraw/zinc/41/49/43/554414943.db2.gz FAPZZFHBLAAPST-UHFFFAOYSA-N 0 2 455.536 3.673 50 0 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555802510 /nfs/dbraw/zinc/80/25/10/555802510.db2.gz IRFCTDSCZABJRH-UHFFFAOYSA-N 0 2 453.545 3.911 50 0 JHAALN COc1ccc(NS(=O)(=O)c2cc(C(=O)N3CCc4ccccc4C3)ccc2OC)c(OC)c1 ZINC000015339162 555899368 /nfs/dbraw/zinc/89/93/68/555899368.db2.gz DTPCQOZGQIQXRP-UHFFFAOYSA-N 0 2 482.558 3.712 50 0 JHAALN CCc1nc2sc([C@H](c3cccc(OC)c3)N3CC[NH+](Cc4ccccc4)CC3)c([O-])n2n1 ZINC000022854729 555961180 /nfs/dbraw/zinc/96/11/80/555961180.db2.gz FBDRPCQWTXOKMW-QFIPXVFZSA-N 0 2 463.607 3.975 50 0 JHAALN CCc1nc2sc([C@@H](c3ccc(OC)c(OC)c3)N3CC[NH+](Cc4ccccc4)CC3)c([O-])n2n1 ZINC000022854745 555961560 /nfs/dbraw/zinc/96/15/60/555961560.db2.gz LZBCTJQBYNBQOP-HSZRJFAPSA-N 0 2 493.633 3.983 50 0 JHAALN Cc1nc2n(n1)C(=O)C([C@H](c1cccc(Cl)c1)N1CCN(C(=O)c3ccco3)CC1)S2 ZINC000023157804 556026149 /nfs/dbraw/zinc/02/61/49/556026149.db2.gz TUVSBOHFBQPMMA-KRWDZBQOSA-N 0 2 457.943 3.599 50 0 JHAALN COc1ccc(-c2cnn3cc4c(nc23)-c2cc3c(cc2[C@H]4NC(=O)C(F)(F)F)OCO3)cc1OC ZINC000012952748 556160823 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CCc1ccc(NC(=O)c2ccc(NC(=O)CC3SC(N4CCCC4)=NC3=O)cc2)cc1 ZINC000009512899 555303160 /nfs/dbraw/zinc/30/31/60/555303160.db2.gz UGBSCRAZIJSMGM-FQEVSTJZSA-N 0 2 450.564 3.924 50 0 JHAALN O=C(COC(=O)c1ccccc1NS(=O)(=O)c1cccs1)N[C@H]1CCCc2ccccc21 ZINC000009546110 555340212 /nfs/dbraw/zinc/34/02/12/555340212.db2.gz SNLWYFGXOFKCED-IBGZPJMESA-N 0 2 470.572 3.900 50 0 JHAALN C[C@H](NC(=O)c1cccc(NC(=O)C[C@@H]2SC(N3CCCCC3)=NC2=O)c1)c1ccccc1 ZINC000009640547 555350631 /nfs/dbraw/zinc/35/06/31/555350631.db2.gz CRKICZOLWZGARQ-UWJYYQICSA-N 0 2 464.591 3.990 50 0 JHAALN C[C@H](NC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1)c1ccccc1 ZINC000009640547 555350635 /nfs/dbraw/zinc/35/06/35/555350635.db2.gz CRKICZOLWZGARQ-UWJYYQICSA-N 0 2 464.591 3.990 50 0 JHAALN Cc1ccccc1CNC(=O)c1cccc(NC(=O)C[C@H]2SC(N3CCCCC3)=NC2=O)c1 ZINC000009684917 555413615 /nfs/dbraw/zinc/41/36/15/555413615.db2.gz ZPKFFVLAOVPHIH-OAQYLSRUSA-N 0 2 464.591 3.738 50 0 JHAALN Cc1ccccc1CNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 ZINC000009684917 555413616 /nfs/dbraw/zinc/41/36/16/555413616.db2.gz ZPKFFVLAOVPHIH-OAQYLSRUSA-N 0 2 464.591 3.738 50 0 JHAALN CC(=O)Nc1cccc(NC(=O)Cc2csc(NS(=O)(=O)c3ccc(Cl)cc3)n2)c1 ZINC000009819000 555523009 /nfs/dbraw/zinc/52/30/09/555523009.db2.gz KPNRHVZCNLJDQT-UHFFFAOYSA-N 0 2 464.956 3.737 50 0 JHAALN O=C(NCCCN1CCOCC1)c1ccc2c(c1)N(Cc1c(F)cccc1Cl)C(=O)CS2 ZINC000020113351 555651045 /nfs/dbraw/zinc/65/10/45/555651045.db2.gz NSZQTMSRJBVUPV-UHFFFAOYSA-N 0 2 477.989 3.570 50 0 JHAALN O=C(C[C@H]1SC(N2CCCCC2)=NC1=O)Nc1cccc(C(=O)N2CCC[C@@H](C(F)(F)F)C2)c1 ZINC000010287897 555673896 /nfs/dbraw/zinc/67/38/96/555673896.db2.gz GZBIVDRLOSEIAK-SJLPKXTDSA-N 0 2 496.555 3.914 50 0 JHAALN O=C(CC1SC(N2CCCCC2)=NC1=O)Nc1cccc(C(=O)N2CCC[C@@H](C(F)(F)F)C2)c1 ZINC000010287897 555673898 /nfs/dbraw/zinc/67/38/98/555673898.db2.gz GZBIVDRLOSEIAK-SJLPKXTDSA-N 0 2 496.555 3.914 50 0 JHAALN CCN(CC)C1=NC(=O)[C@H](CC(=O)Nc2cccc(C(=O)N3CCc4ccccc4C3)c2)S1 ZINC000014226746 555735037 /nfs/dbraw/zinc/73/50/37/555735037.db2.gz IGLDMUQYUJWOOH-NRFANRHFSA-N 0 2 464.591 3.554 50 0 JHAALN CCN(CC)C1=NC(=O)C(CC(=O)Nc2cccc(C(=O)N3CCc4ccccc4C3)c2)S1 ZINC000014226746 555735040 /nfs/dbraw/zinc/73/50/40/555735040.db2.gz IGLDMUQYUJWOOH-NRFANRHFSA-N 0 2 464.591 3.554 50 0 JHAALN CCN(CC)S(=O)(=O)c1ccc(NC)c(NS(=O)(=O)c2cccc(Cl)c2Cl)c1 ZINC000012521388 555992886 /nfs/dbraw/zinc/99/28/86/555992886.db2.gz KWQGIDJHNWIKDJ-UHFFFAOYSA-N 0 2 466.412 3.866 50 0 JHAALN CN1C(=O)N[C@H](c2ccc(Br)cc2)C(=C(O)c2cccs2)[C@@]1(O)C(F)(F)F ZINC000012560845 556053394 /nfs/dbraw/zinc/05/33/94/556053394.db2.gz RCYDNKZMUKJSCE-WOSRLPQWSA-N 0 2 463.275 3.957 50 0 JHAALN COC(=O)c1ccc2c(c1)[nH]c(=S)n(Cc1ccc(C(=O)NCCc3ccccc3)cc1)c2=O ZINC000016942401 556181317 /nfs/dbraw/zinc/18/13/17/556181317.db2.gz QGWUFMLZBXBHNF-UHFFFAOYSA-N 0 2 473.554 3.866 50 0 JHAALN O=C(Nc1ccccc1)c1cc(I)cc(I)c1O ZINC000028863395 556343286 /nfs/dbraw/zinc/34/32/86/556343286.db2.gz VIYPJTLDRDQQDH-UHFFFAOYSA-N 0 2 465.028 3.854 50 0 JHAALN Cc1noc(C)c1S(=O)(=O)Nc1cc2c(cc1Sc1ccc(F)cc1)n(C)c(=O)n2C ZINC000064580862 569620696 /nfs/dbraw/zinc/62/06/96/569620696.db2.gz JLDWQGJVOPTEQS-UHFFFAOYSA-N 0 2 462.528 3.573 50 0 JHAALN O=C([O-])c1cc(NS(=O)(=O)c2ccc(Cl)s2)cnc1N1CCC([NH+]2CCCCC2)CC1 ZINC000064843372 569637909 /nfs/dbraw/zinc/63/79/09/569637909.db2.gz WJPQZJXLOBVRDM-UHFFFAOYSA-N 0 2 485.031 3.750 50 0 JHAALN CCCCOc1ccc(-c2nnc(CCC(=O)NCCOc3ccccc3)c(=O)[nH]2)cc1OC ZINC000034766823 569658625 /nfs/dbraw/zinc/65/86/25/569658625.db2.gz YECMBRKOUMOKBT-UHFFFAOYSA-N 0 2 466.538 3.560 50 0 JHAALN Cc1ccc(Cl)cc1NS(=O)(=O)c1cc(-c2nnc(C(=O)N3CCCC3)o2)cs1 ZINC000065098759 569661787 /nfs/dbraw/zinc/66/17/87/569661787.db2.gz FPXRULCJBXPYFF-UHFFFAOYSA-N 0 2 452.945 3.797 50 0 JHAALN Cc1ccc([C@H]2CC(c3ccc(Br)cc3)=Nc3nc(NS(C)(=O)=O)nn32)cc1 ZINC000101618440 569801789 /nfs/dbraw/zinc/80/17/89/569801789.db2.gz YPQAEWBPCCEBFQ-QGZVFWFLSA-N 0 2 460.357 3.777 50 0 JHAALN CCOc1ccccc1NS(=O)(=O)c1cc2c(cc1Br)C[C@@H](C)N2C(C)=O ZINC000040450702 569828989 /nfs/dbraw/zinc/82/89/89/569828989.db2.gz PQRRYGXXNSTPKB-GFCCVEGCSA-N 0 2 453.358 3.946 50 0 JHAALN CCOC(=O)[C@H](C(=O)CSc1nnc(-c2ccc(Cl)cc2)n1C)c1nc(C)cs1 ZINC000103034029 569832236 /nfs/dbraw/zinc/83/22/36/569832236.db2.gz PHOCMPPNCPMKDW-OAHLLOKOSA-N 0 2 450.973 3.909 50 0 JHAALN CCOc1ccc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccc(F)cc3F)cc2)cc1 ZINC000003370451 194305270 /nfs/dbraw/zinc/30/52/70/194305270.db2.gz GKPBVENUGUHEHI-UHFFFAOYSA-N 0 2 468.503 3.965 50 0 JHAALN COc1ccc(NS(=O)(=O)c2cc(C(=O)N3CCc4sccc4C3)ccc2OC)c(OC)c1 ZINC000009896672 195017102 /nfs/dbraw/zinc/01/71/02/195017102.db2.gz GYGFHNAQYGSRGI-UHFFFAOYSA-N 0 2 488.587 3.773 50 0 JHAALN O=C(NCc1ccccc1)C1CCN(C(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)CC1 ZINC000012605126 195050549 /nfs/dbraw/zinc/05/05/49/195050549.db2.gz NVFGYBCIPCMTDM-UHFFFAOYSA-N 0 2 483.615 3.718 50 0 JHAALN C[C@@H](NC(=O)c1ccc(NC(=O)C[C@H]2SC(N3CCCC3)=NC2=O)cc1)c1ccc(F)cc1 ZINC000012694116 195089395 /nfs/dbraw/zinc/08/93/95/195089395.db2.gz NFCWPKXIEBWKTI-FOIQADDNSA-N 0 2 468.554 3.739 50 0 JHAALN C[C@@H](NC(=O)c1ccc(NC(=O)CC2SC(N3CCCC3)=NC2=O)cc1)c1ccc(F)cc1 ZINC000012694116 195089397 /nfs/dbraw/zinc/08/93/97/195089397.db2.gz NFCWPKXIEBWKTI-FOIQADDNSA-N 0 2 468.554 3.739 50 0 JHAALN CC(C)C(=O)Nc1ccc(N2CC[NH+](CC(=O)Nc3ccccc3C(F)(F)F)CC2)cc1C(=O)[O-] ZINC000045967683 519523033 /nfs/dbraw/zinc/52/30/33/519523033.db2.gz LZCXYGYKCOROSW-UHFFFAOYSA-N 0 2 492.498 3.759 50 0 JHAALN CCCC(=O)Nc1nc2ccc(NS(=O)(=O)c3cc(OC)c(OC)cc3F)cc2s1 ZINC000040146650 519880761 /nfs/dbraw/zinc/88/07/61/519880761.db2.gz UJWKTDOKJXJCNH-UHFFFAOYSA-N 0 2 453.517 3.992 50 0 JHAALN CCC(=O)Nc1ccccc1-c1nnc(S[C@@H](C)C(=O)Nc2c(F)c(F)cc(F)c2F)[nH]c1=O ZINC000045900336 521227776 /nfs/dbraw/zinc/22/77/76/521227776.db2.gz BPVZSYACZIGDOH-VIFPVBQESA-N 0 2 495.458 3.856 50 0 JHAALN CCOc1ccccc1NS(=O)(=O)c1cc2c(cc1Br)C[C@H](C)N2C(C)=O ZINC000040450701 521553676 /nfs/dbraw/zinc/55/36/76/521553676.db2.gz PQRRYGXXNSTPKB-LBPRGKRZSA-N 0 2 453.358 3.946 50 0 JHAALN COc1ccc(NS(=O)(=O)c2c(C)nn(-c3ccc(-c4ccccc4)nn3)c2C)cc1F ZINC000033308027 524683767 /nfs/dbraw/zinc/68/37/67/524683767.db2.gz NZXLDNVOQQQMOE-UHFFFAOYSA-N 0 2 453.499 3.895 50 0 JHAALN Cc1ccc(NC(=O)C[NH+]2CCN(c3cc(C(=O)[O-])c4cc(NC(=O)C(C)C)ccc4n3)CC2)cc1 ZINC000033260669 525053708 /nfs/dbraw/zinc/05/37/08/525053708.db2.gz XTUDUJQRRAUXND-UHFFFAOYSA-N 0 2 489.576 3.597 50 0 JHAALN O=C([O-])c1cc(NC(=O)c2ccccc2F)ccc1N1CC[NH+](CC(=O)Nc2ccc(F)cc2)CC1 ZINC000033078800 526350701 /nfs/dbraw/zinc/35/07/01/526350701.db2.gz ILXVKPKRTOGXNU-UHFFFAOYSA-N 0 2 494.498 3.676 50 0 JHAALN Cc1[nH]ncc1CNC(=O)c1cccc(NC(=O)c2nnc(COc3ccc(C)cc3)s2)c1 ZINC000033027865 526552590 /nfs/dbraw/zinc/55/25/90/526552590.db2.gz PXJKOOVPIUWCBS-UHFFFAOYSA-N 0 2 462.535 3.639 50 0 JHAALN Cc1cc(NS(=O)(=O)c2ccc(NC(=O)COc3ccc(Br)cc3)cc2)no1 ZINC000000674370 553747790 /nfs/dbraw/zinc/74/77/90/553747790.db2.gz DHNFBGHMPSLEDO-UHFFFAOYSA-N 0 2 466.313 3.564 50 0 JHAALN COc1cc(NS(=O)(=O)c2ccc(NC(=O)c3cc(Cl)ccc3Cl)cc2)ncn1 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AWVXGSLPZRLVKN-UHFFFAOYSA-N 0 2 497.960 3.921 50 0 JHAALN COc1cccc(NS(=O)(=O)c2ccc3ncc(C(=O)NCc4ccccc4Cl)c(O)c3c2)c1 ZINC000008813197 554695326 /nfs/dbraw/zinc/69/53/26/554695326.db2.gz AWVXGSLPZRLVKN-UHFFFAOYSA-N 0 2 497.960 3.921 50 0 JHAALN Cc1ccccc1NS(=O)(=O)c1ccc2[nH]cc(C(=O)N(C)Cc3ccccc3)c(=O)c2c1 ZINC000008813763 554696263 /nfs/dbraw/zinc/69/62/63/554696263.db2.gz JILPNDBYPQFBFM-UHFFFAOYSA-N 0 2 461.543 3.910 50 0 JHAALN Cc1[nH][nH]c(=O)c1C(c1c(C)[nH][nH]c1=O)c1cc(Br)c(O)c(Br)c1 ZINC000008813844 554696314 /nfs/dbraw/zinc/69/63/14/554696314.db2.gz KILORMQNIFLYBG-UHFFFAOYSA-N 0 2 458.110 3.572 50 0 JHAALN CCOC(=O)c1sc2ccccc2c1S(=O)(=O)Nc1cc(OC)c(OC)c(OC)c1 ZINC000009002295 554859682 /nfs/dbraw/zinc/85/96/82/554859682.db2.gz FHNPTCCULKPYLX-UHFFFAOYSA-N 0 2 451.522 3.905 50 0 JHAALN CCOc1ccc(OCC)c(NS(=O)(=O)c2cc(F)ccc2CN2C(=O)c3cccnc3C2=O)c1 ZINC000009153273 554942647 /nfs/dbraw/zinc/94/26/47/554942647.db2.gz MCVICQFQRUEVJJ-UHFFFAOYSA-N 0 2 499.520 3.615 50 0 JHAALN O=C(C[C@H]1SC(N2CCCC2)=NC1=O)Nc1ccc(C(=O)Nc2ccc3c(c2)OCCCO3)cc1 ZINC000009414150 555181103 /nfs/dbraw/zinc/18/11/03/555181103.db2.gz GKZONAQDWFUHJB-OAQYLSRUSA-N 0 2 494.573 3.523 50 0 JHAALN O=C(CC1SC(N2CCCC2)=NC1=O)Nc1ccc(C(=O)Nc2ccc3c(c2)OCCCO3)cc1 ZINC000009414150 555181106 /nfs/dbraw/zinc/18/11/06/555181106.db2.gz GKZONAQDWFUHJB-OAQYLSRUSA-N 0 2 494.573 3.523 50 0 JHAALN O=C(C[C@H]1SC(N2CCCC2)=NC1=O)Nc1ccc(C(=O)Nc2nc3c(s2)CCCC3)cc1 ZINC000009417084 555184648 /nfs/dbraw/zinc/18/46/48/555184648.db2.gz VDNHMYPBEXQZMG-GOSISDBHSA-N 0 2 483.619 3.697 50 0 JHAALN O=C(CC1SC(N2CCCC2)=NC1=O)Nc1ccc(C(=O)Nc2nc3c(s2)CCCC3)cc1 ZINC000009417084 555184650 /nfs/dbraw/zinc/18/46/50/555184650.db2.gz VDNHMYPBEXQZMG-GOSISDBHSA-N 0 2 483.619 3.697 50 0 JHAALN COc1cc(C)c(C[NH+]2CCN(C(=O)COc3cc4ccccc4cc3C(=O)[O-])CC2)cc1OC ZINC000009634858 555340726 /nfs/dbraw/zinc/34/07/26/555340726.db2.gz RQQYMTWQYFTBCS-UHFFFAOYSA-N 0 2 478.545 3.587 50 0 JHAALN C[C@@H](NC(=O)c1cccc(NC(=O)C[C@@H]2SC(N3CCCCC3)=NC2=O)c1)c1ccccc1 ZINC000009640552 555350667 /nfs/dbraw/zinc/35/06/67/555350667.db2.gz CRKICZOLWZGARQ-UTKZUKDTSA-N 0 2 464.591 3.990 50 0 JHAALN C[C@@H](NC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1)c1ccccc1 ZINC000009640552 555350670 /nfs/dbraw/zinc/35/06/70/555350670.db2.gz CRKICZOLWZGARQ-UTKZUKDTSA-N 0 2 464.591 3.990 50 0 JHAALN COc1cccc(N2CCN(c3nc4ccccc4nc3NS(=O)(=O)c3ccccc3)CC2)c1 ZINC000009591001 555404099 /nfs/dbraw/zinc/40/40/99/555404099.db2.gz QSSNDKKDWHODMJ-UHFFFAOYSA-N 0 2 475.574 3.766 50 0 JHAALN O=C(Cc1csc(NS(=O)(=O)c2ccc(Cl)cc2)n1)Nc1ccc2oc(=O)ccc2c1 ZINC000013689030 555582321 /nfs/dbraw/zinc/58/23/21/555582321.db2.gz BGFKBTNJXXYRNO-UHFFFAOYSA-N 0 2 475.935 3.885 50 0 JHAALN CCN(CC)C1=NC(=O)[C@@H](CC(=O)Nc2cccc(C(=O)N(C)Cc3cccc(F)c3)c2)S1 ZINC000014226773 555735123 /nfs/dbraw/zinc/73/51/23/555735123.db2.gz UTKUWKCWAXWLQP-HXUWFJFHSA-N 0 2 470.570 3.766 50 0 JHAALN CCN(CC)C1=NC(=O)C(CC(=O)Nc2cccc(C(=O)N(C)Cc3cccc(F)c3)c2)S1 ZINC000014226773 555735124 /nfs/dbraw/zinc/73/51/24/555735124.db2.gz UTKUWKCWAXWLQP-HXUWFJFHSA-N 0 2 470.570 3.766 50 0 JHAALN C[C@H](OC(=O)c1ccccc1NS(=O)(=O)c1cccs1)C(=O)Nc1ccc(N(C)C)cc1 ZINC000010923435 555747711 /nfs/dbraw/zinc/74/77/11/555747711.db2.gz SLDVBYJPYFSZGU-HNNXBMFYSA-N 0 2 473.576 3.799 50 0 JHAALN COC(=O)c1sccc1S(=O)(=O)Nc1ccccc1C(=O)Nc1ccc(OC)cc1OC ZINC000022021397 555862859 /nfs/dbraw/zinc/86/28/59/555862859.db2.gz PIUUBCGWJBWSKP-UHFFFAOYSA-N 0 2 476.532 3.605 50 0 JHAALN CCOC(=O)N1CCN([C@@H](c2ccc(F)cc2)C2Sc3nc(-c4ccco4)nn3C2=O)CC1 ZINC000022852247 555959206 /nfs/dbraw/zinc/95/92/06/555959206.db2.gz UBJGXPKQOYDHSO-KRWDZBQOSA-N 0 2 471.514 3.759 50 0 JHAALN COC(=O)c1ccc2c(c1)[nH]c(=S)n(CCCC(=O)N1CCN(c3cc(C)ccc3C)CC1)c2=O ZINC000012415906 555977511 /nfs/dbraw/zinc/97/75/11/555977511.db2.gz HWVOAALTDQLJGO-UHFFFAOYSA-N 0 2 494.617 3.592 50 0 JHAALN CCOCc1ccc(CNC(=O)c2cccc(NC(=O)C[C@@H]3SC(N(CC)CC)=NC3=O)c2)cc1 ZINC000023150744 556023779 /nfs/dbraw/zinc/02/37/79/556023779.db2.gz AQXHYCGFSFOMHM-QFIPXVFZSA-N 0 2 496.633 3.822 50 0 JHAALN CCOCc1ccc(CNC(=O)c2cccc(NC(=O)CC3SC(N(CC)CC)=NC3=O)c2)cc1 ZINC000023150744 556023782 /nfs/dbraw/zinc/02/37/82/556023782.db2.gz AQXHYCGFSFOMHM-QFIPXVFZSA-N 0 2 496.633 3.822 50 0 JHAALN CCN1C[C@@H](CN(C)C(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)Oc2ccccc21 ZINC000024276106 556128268 /nfs/dbraw/zinc/12/82/68/556128268.db2.gz WJYZQXHGMZYUSM-LJQANCHMSA-N 0 2 471.604 3.908 50 0 JHAALN Cc1ccc(NC(=O)c2ccc(NC(=O)C[C@H]3SC(N4CCCC4)=NC3=O)cc2)c(C)c1 ZINC000012939528 556153348 /nfs/dbraw/zinc/15/33/48/556153348.db2.gz WYAZGGVHULTKPW-HXUWFJFHSA-N 0 2 450.564 3.978 50 0 JHAALN Cc1ccc(NC(=O)c2ccc(NC(=O)CC3SC(N4CCCC4)=NC3=O)cc2)c(C)c1 ZINC000012939528 556153352 /nfs/dbraw/zinc/15/33/52/556153352.db2.gz WYAZGGVHULTKPW-HXUWFJFHSA-N 0 2 450.564 3.978 50 0 JHAALN Cc1ccc(S(=O)(=O)Nc2nc(CCC(=O)N3CCN(c4ccccc4F)CC3)cs2)cc1 ZINC000016848585 556170080 /nfs/dbraw/zinc/17/00/80/556170080.db2.gz HCQJTOSFRPZNLU-UHFFFAOYSA-N 0 2 488.610 3.673 50 0 JHAALN CC(=O)Nc1ccc(S(=O)(=O)Nc2nc(CC(=O)Nc3ccc(F)c(Cl)c3)cs2)cc1 ZINC000016890496 556171534 /nfs/dbraw/zinc/17/15/34/556171534.db2.gz SVVVGRDKQBBJGZ-UHFFFAOYSA-N 0 2 482.946 3.876 50 0 JHAALN COc1ccccc1NS(=O)(=O)c1cc(C(=O)N[C@H](C)c2ccc3c(c2)OCCO3)ccc1F ZINC000018838722 556324824 /nfs/dbraw/zinc/32/48/24/556324824.db2.gz UESQGSRFZNCSAZ-OAHLLOKOSA-N 0 2 486.521 3.897 50 0 JHAALN Cc1nnc(SCC(=O)Nc2cccc(C(=O)Nc3cccc(C(F)(F)F)c3)c2)[nH]c1=O ZINC000032911223 556536169 /nfs/dbraw/zinc/53/61/69/556536169.db2.gz VOXNIHAHUCSGSE-UHFFFAOYSA-N 0 2 463.441 3.888 50 0 JHAALN CCOC(=O)[C@H](CNC(=O)Cc1ccc(NS(=O)(=O)c2cccs2)cc1)Cc1ccccc1 ZINC000062577306 569611584 /nfs/dbraw/zinc/61/15/84/569611584.db2.gz CBWIJMLKAKNXND-FQEVSTJZSA-N 0 2 486.615 3.630 50 0 JHAALN CC[C@H](Sc1nnc(-c2ccccc2NC(C)=O)c(=O)[nH]1)C(=O)Nc1cc(F)ccc1F ZINC000064774692 569626888 /nfs/dbraw/zinc/62/68/88/569626888.db2.gz RCDFKINBRRKQDJ-KRWDZBQOSA-N 0 2 459.478 3.990 50 0 JHAALN Cc1nc(-c2cc(S(=O)(=O)Nc3ncccc3C)c(C)n2C)sc1C(=O)N1CCCCCC1 ZINC000065036256 569653247 /nfs/dbraw/zinc/65/32/47/569653247.db2.gz KJPHMDSDHYKKOH-UHFFFAOYSA-N 0 2 487.651 4.286 50 0 JHAALN CCCOc1ccc(-c2nnc(CCC(=O)N3CCN(c4cccc(Cl)c4)CC3)c(=O)[nH]2)cc1 ZINC000034763797 569658103 /nfs/dbraw/zinc/65/81/03/569658103.db2.gz HOXOHOWUFGHWTP-UHFFFAOYSA-N 0 2 481.984 3.968 50 0 JHAALN COc1ccccc1CCNC(=O)CCc1nnc(-c2cccc(OCC3CCC3)c2)[nH]c1=O ZINC000034765796 569658371 /nfs/dbraw/zinc/65/83/71/569658371.db2.gz KAKAINXIGWWDBC-UHFFFAOYSA-N 0 2 462.550 3.723 50 0 JHAALN COc1cc(-c2nnc(CCC(=O)NCc3ccc(F)cc3)c(=O)[nH]2)ccc1OCC1CCC1 ZINC000034767364 569658782 /nfs/dbraw/zinc/65/87/82/569658782.db2.gz QDOIEVJODXFWIR-UHFFFAOYSA-N 0 2 466.513 3.820 50 0 JHAALN O=C(c1nc(-c2csc(S(=O)(=O)Nc3cccc4c3CCCC4)c2)no1)N1CCCC1 ZINC000065097479 569661123 /nfs/dbraw/zinc/66/11/23/569661123.db2.gz HTCRXGUWVRXHEF-UHFFFAOYSA-N 0 2 458.565 3.714 50 0 JHAALN Cc1cc(NS(=O)(=O)c2cc(-c3noc(C(=O)N4CCCC4)n3)cs2)ccc1Br ZINC000065097423 569661169 /nfs/dbraw/zinc/66/11/69/569661169.db2.gz DYYZYFYWYACHBW-UHFFFAOYSA-N 0 2 497.396 3.906 50 0 JHAALN COc1cc(OC)c(NS(=O)(=O)c2cc(-c3noc(C(=O)N4CCCC4)n3)cs2)cc1Cl ZINC000065097348 569661188 /nfs/dbraw/zinc/66/11/88/569661188.db2.gz GFNRYYNBZFLGBF-UHFFFAOYSA-N 0 2 498.970 3.506 50 0 JHAALN CCOc1ccc(NS(=O)(=O)c2cc(-c3nnc(C(=O)N4CCCCC4)o3)cs2)cc1 ZINC000065098935 569661918 /nfs/dbraw/zinc/66/19/18/569661918.db2.gz VZURTJKKFRIHCE-UHFFFAOYSA-N 0 2 462.553 3.624 50 0 JHAALN O=C(Nc1cnn(Cc2ccccc2)c1)c1ccc(NS(=O)(=O)c2cccs2)cc1O ZINC000078648419 569706470 /nfs/dbraw/zinc/70/64/70/569706470.db2.gz HZPLRRTYRLNZPX-UHFFFAOYSA-N 0 2 454.533 3.752 50 0 JHAALN COc1ccc(C)cc1NS(=O)(=O)c1cc(-c2ccc(=O)n(-c3c(C)noc3C)n2)ccc1OC ZINC000085653424 569714148 /nfs/dbraw/zinc/71/41/48/569714148.db2.gz LLSVDFMFOVHDFD-UHFFFAOYSA-N 0 2 496.545 3.631 50 0 JHAALN O=C(C[C@@H](c1ccc(O)cc1)c1c(O)cc(=O)c2c(O)cc(-c3ccccc3)oc1-2)N1CCOCC1 ZINC000096113986 569733153 /nfs/dbraw/zinc/73/31/53/569733153.db2.gz JMYBDGBGOHMNFD-FQEVSTJZSA-N 0 2 487.508 3.958 50 0 biogenic JHAALN O=C(C[C@@H](c1ccc(O)cc1)c1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc21)N1CCOCC1 ZINC000096113986 569733154 /nfs/dbraw/zinc/73/31/54/569733154.db2.gz JMYBDGBGOHMNFD-FQEVSTJZSA-N 0 2 487.508 3.958 50 0 biogenic JHAALN Cc1cc(NC(=O)[C@H](C)SCC(=O)Nc2ccccc2NS(=O)(=O)c2cccs2)no1 ZINC000040087034 569815810 /nfs/dbraw/zinc/81/58/10/569815810.db2.gz RFYPZYQAHIOJGK-ZDUSSCGKSA-N 0 2 480.593 3.544 50 0 JHAALN COc1ccc(NS(=O)(=O)c2cc3c(cc2Br)C[C@@H](C)N3C(C)=O)c(OC)c1 ZINC000040450590 569828787 /nfs/dbraw/zinc/82/87/87/569828787.db2.gz LARCTKHFCGZGBI-LLVKDONJSA-N 0 2 469.357 3.565 50 0 JHAALN Cc1cc(NS(=O)(=O)c2ccc(NC(=O)[C@H](C)Oc3cccc(C)c3C)cc2)nc(C)n1 ZINC000001125523 194035929 /nfs/dbraw/zinc/03/59/29/194035929.db2.gz ZRXDAIGLNKNDIN-KRWDZBQOSA-N 0 2 454.552 3.917 50 0 JHAALN O=C(COC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1)N[C@@H]1CCCc2ccccc21 ZINC000003346601 194293461 /nfs/dbraw/zinc/29/34/61/194293461.db2.gz NSKWBSVVKWQHSH-HXUWFJFHSA-N 0 2 470.572 3.900 50 0 JHAALN CCOC(=O)C1=C(CSc2nc(C=Cc3ccccc3)n[nH]2)NC(=O)N[C@@H]1c1ccc(OC)cc1 ZINC000012835301 195151476 /nfs/dbraw/zinc/15/14/76/195151476.db2.gz XZWNYVACCGBDFN-UBLKFNIESA-N 0 2 491.573 3.947 50 0 JHAALN CC(=O)c1ccc(NS(=O)(=O)c2c3oc(C(=O)N4CCOCC4)c(C)c3cc(C)c2C)cc1 ZINC000065010737 518385718 /nfs/dbraw/zinc/38/57/18/518385718.db2.gz FPJIQSNCVCOOJM-UHFFFAOYSA-N 0 2 470.547 3.834 50 0 JHAALN COc1cc(-c2nnc(CCC(=O)NCc3cccnc3)c(=O)[nH]2)ccc1OCc1cccc(F)c1 ZINC000034766658 521908858 /nfs/dbraw/zinc/90/88/58/521908858.db2.gz DGWORWVNWWOIJG-UHFFFAOYSA-N 0 2 489.507 3.615 50 0 JHAALN COc1cc(OC)c(NS(=O)(=O)c2c(C)n(C)c(C)c2C(=O)N2CCC(C)CC2)cc1Cl ZINC000008608158 522815521 /nfs/dbraw/zinc/81/55/21/522815521.db2.gz TUNMSJFNDDEZOD-UHFFFAOYSA-N 0 2 484.018 3.985 50 0 JHAALN NS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(-c3cnc(C4CCCC4)o3)s2)cc1 ZINC000065004688 527318510 /nfs/dbraw/zinc/31/85/10/527318510.db2.gz GBEJWRAIOPWQMD-UHFFFAOYSA-N 0 2 453.567 3.509 50 0 JHAALN COc1ccccc1CNC(=O)CN(c1cc(C)ccc1OC)S(=O)(=O)c1ccccc1 ZINC000000682017 553754083 /nfs/dbraw/zinc/75/40/83/553754083.db2.gz WDIDLAMNOYQJOM-UHFFFAOYSA-N 0 2 454.548 3.524 50 0 JHAALN Cc1c(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccccc2)c(=O)n(-c2ccccc2)n1C ZINC000000754369 553777505 /nfs/dbraw/zinc/77/75/05/553777505.db2.gz KTDPLYAVINTGMU-UHFFFAOYSA-N 0 2 486.557 3.972 50 0 JHAALN COc1cc(NS(=O)(=O)c2ccc(NC(=O)c3cc4ccccc4cc3OC)cc2)ncn1 ZINC000000945518 553879369 /nfs/dbraw/zinc/87/93/69/553879369.db2.gz HQLGNRCAFAVKGI-UHFFFAOYSA-N 0 2 464.503 3.700 50 0 JHAALN O=c1/c(=C/c2cc(Br)c(O)c(Br)c2)sc2nc3ccccc3n12 ZINC000002076698 554024805 /nfs/dbraw/zinc/02/48/05/554024805.db2.gz SSOADXHIJKEGBK-QPEQYQDCSA-N 0 2 452.127 3.688 50 0 JHAALN O=C(c1ccc([N-]S(=O)(=O)c2ccc(Cl)s2)cc1)N1CCN(c2cccc[nH+]2)CC1 ZINC000002633050 554254443 /nfs/dbraw/zinc/25/44/43/554254443.db2.gz YYPSIMSSKVMGNF-UHFFFAOYSA-N 0 2 462.984 3.560 50 0 JHAALN Cc1cccc(N2CCN(C(=O)CCCn3c(=O)c4cc5c(cc4[nH]c3=S)OCO5)C[C@@H]2C)c1 ZINC000002975272 554415403 /nfs/dbraw/zinc/41/54/03/554415403.db2.gz AJXKBJFVIGPAPU-KRWDZBQOSA-N 0 2 480.590 3.614 50 0 JHAALN O=C(NC1CCCCCC1)c1ccc2c(c1)[nH]c(=S)n(Cc1ccc3c(c1)OCO3)c2=O ZINC000003051819 554424104 /nfs/dbraw/zinc/42/41/04/554424104.db2.gz WSWBBACGSMAJJY-UHFFFAOYSA-N 0 2 451.548 3.915 50 0 JHAALN Cc1ccc(CN(C)C(=O)c2cccc(NC(=O)C[C@H]3SC(N4CCCCC4)=NC3=O)c2)o1 ZINC000008751250 554653196 /nfs/dbraw/zinc/65/31/96/554653196.db2.gz QPFJRUBTDLJHBX-HXUWFJFHSA-N 0 2 468.579 3.673 50 0 JHAALN Cc1ccc(CN(C)C(=O)c2cccc(NC(=O)CC3SC(N4CCCCC4)=NC3=O)c2)o1 ZINC000008751250 554653198 /nfs/dbraw/zinc/65/31/98/554653198.db2.gz QPFJRUBTDLJHBX-HXUWFJFHSA-N 0 2 468.579 3.673 50 0 JHAALN COc1cc2c(cc1OC)[C@H](C)N(C(=O)CSc1nc(O)c(C3CCCCC3)c(=O)[nH]1)CC2 ZINC000009033506 554867607 /nfs/dbraw/zinc/86/76/07/554867607.db2.gz JAIUOFMATCAEKT-AWEZNQCLSA-N 0 2 473.595 3.778 50 0 biogenic JHAALN CCOc1ccc(NC(=O)c2ccc(NC(=O)C[C@@H]3SC(N4CCCC4)=NC3=O)cc2)cc1 ZINC000009119739 554911303 /nfs/dbraw/zinc/91/13/03/554911303.db2.gz XJTUUZNLWDZSIY-FQEVSTJZSA-N 0 2 466.563 3.760 50 0 JHAALN CCOc1ccc(NC(=O)c2ccc(NC(=O)CC3SC(N4CCCC4)=NC3=O)cc2)cc1 ZINC000009119739 554911305 /nfs/dbraw/zinc/91/13/05/554911305.db2.gz XJTUUZNLWDZSIY-FQEVSTJZSA-N 0 2 466.563 3.760 50 0 JHAALN COc1ccc(NS(=O)(=O)c2ccc(S(=O)(=O)N(C)C3CCCCC3)cc2)c2ncccc12 ZINC000009184864 554956968 /nfs/dbraw/zinc/95/69/68/554956968.db2.gz DBWVGJBFDKXFGA-UHFFFAOYSA-N 0 2 489.619 3.997 50 0 JHAALN CCN(CC)C1=NC(=O)[C@@H](CC(=O)Nc2cccc(C(=O)NCC3(c4ccccc4)CC3)c2)S1 ZINC000009513929 555304178 /nfs/dbraw/zinc/30/41/78/555304178.db2.gz PEXCRUXSXYSWKL-OAQYLSRUSA-N 0 2 478.618 3.817 50 0 JHAALN CCN(CC)C1=NC(=O)C(CC(=O)Nc2cccc(C(=O)NCC3(c4ccccc4)CC3)c2)S1 ZINC000009513929 555304181 /nfs/dbraw/zinc/30/41/81/555304181.db2.gz PEXCRUXSXYSWKL-OAQYLSRUSA-N 0 2 478.618 3.817 50 0 JHAALN C[C@@H]1C[C@H](C)CN(C(=O)c2ccc3c(c2)[nH]c(=S)n(Cc2ccc4c(c2)OCO4)c3=O)C1 ZINC000013138416 555335533 /nfs/dbraw/zinc/33/55/33/555335533.db2.gz DJRSZCYEBAEORN-GASCZTMLSA-N 0 2 451.548 3.954 50 0 JHAALN CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=O)c4oc5ccccc5c4C)CC3)cc21 ZINC000009550296 555348806 /nfs/dbraw/zinc/34/88/06/555348806.db2.gz MDDDJOBWOJFAHL-UHFFFAOYSA-N 0 2 477.492 3.876 50 0 JHAALN C[C@H]1c2ccsc2CCN1C(=O)c1ccc(NC(=O)C[C@@H]2SC(N3CCCC3)=NC2=O)cc1 ZINC000014167803 555720171 /nfs/dbraw/zinc/72/01/71/555720171.db2.gz ACBIKHYSRAAZAS-YWZLYKJASA-N 0 2 482.631 3.930 50 0 JHAALN C[C@H]1c2ccsc2CCN1C(=O)c1ccc(NC(=O)CC2SC(N3CCCC3)=NC2=O)cc1 ZINC000014167803 555720175 /nfs/dbraw/zinc/72/01/75/555720175.db2.gz ACBIKHYSRAAZAS-YWZLYKJASA-N 0 2 482.631 3.930 50 0 JHAALN CCN(CC)C1=NC(=O)[C@H](CC(=O)Nc2cccc(C(=O)N(C)Cc3cccc(F)c3)c2)S1 ZINC000014226776 555735088 /nfs/dbraw/zinc/73/50/88/555735088.db2.gz UTKUWKCWAXWLQP-FQEVSTJZSA-N 0 2 470.570 3.766 50 0 JHAALN CCN(CC)C1=NC(=O)C(CC(=O)Nc2cccc(C(=O)N(C)Cc3cccc(F)c3)c2)S1 ZINC000014226776 555735091 /nfs/dbraw/zinc/73/50/91/555735091.db2.gz UTKUWKCWAXWLQP-FQEVSTJZSA-N 0 2 470.570 3.766 50 0 JHAALN 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556219539 /nfs/dbraw/zinc/21/95/39/556219539.db2.gz PBMHACHYPKEEQD-UHFFFAOYSA-N 0 2 463.515 3.725 50 0 JHAALN COC(=O)c1sc2ncnc(Nc3ccc(S(=O)(=O)Nc4ccccn4)cc3)c2c1C ZINC000019620681 556358001 /nfs/dbraw/zinc/35/80/01/556358001.db2.gz AEQFSFHCCPRGQY-UHFFFAOYSA-N 0 2 455.521 3.726 50 0 JHAALN COC(=O)c1cc(S(=O)(=O)Nc2ccccc2OC(F)(F)F)c(Br)s1 ZINC000032589215 556447261 /nfs/dbraw/zinc/44/72/61/556447261.db2.gz VSUQMRAHOWQLKP-UHFFFAOYSA-N 0 2 460.249 3.997 50 0 JHAALN CCn1c2ccccc2nc1NC(=O)c1ccc(NC(=O)C[C@H]2SC(N3CCCC3)=NC2=O)cc1 ZINC000032735826 556477148 /nfs/dbraw/zinc/47/71/48/556477148.db2.gz HZKOXEVRPQQNII-HXUWFJFHSA-N 0 2 490.589 3.731 50 0 JHAALN CCn1c2ccccc2nc1NC(=O)c1ccc(NC(=O)CC2SC(N3CCCC3)=NC2=O)cc1 ZINC000032735826 556477154 /nfs/dbraw/zinc/47/71/54/556477154.db2.gz HZKOXEVRPQQNII-HXUWFJFHSA-N 0 2 490.589 3.731 50 0 JHAALN COc1ccc(NC(=O)c2ccc(NC(=O)C[C@H]3SC(N4CCCCC4)=NC3=O)cc2)cc1 ZINC000032735818 556477221 /nfs/dbraw/zinc/47/72/21/556477221.db2.gz HMNMFAWALPPNRA-HXUWFJFHSA-N 0 2 466.563 3.760 50 0 JHAALN COc1ccc(NC(=O)c2ccc(NC(=O)CC3SC(N4CCCCC4)=NC3=O)cc2)cc1 ZINC000032735818 556477226 /nfs/dbraw/zinc/47/72/26/556477226.db2.gz HMNMFAWALPPNRA-HXUWFJFHSA-N 0 2 466.563 3.760 50 0 JHAALN COc1ccc(NC(=O)c2ccc(NC(=O)C[C@@H]3SC(N4CCCCC4)=NC3=O)cc2)cc1 ZINC000032735817 556477347 /nfs/dbraw/zinc/47/73/47/556477347.db2.gz HMNMFAWALPPNRA-FQEVSTJZSA-N 0 2 466.563 3.760 50 0 JHAALN COc1ccc(NC(=O)c2ccc(NC(=O)CC3SC(N4CCCCC4)=NC3=O)cc2)cc1 ZINC000032735817 556477349 /nfs/dbraw/zinc/47/73/49/556477349.db2.gz HMNMFAWALPPNRA-FQEVSTJZSA-N 0 2 466.563 3.760 50 0 JHAALN Cc1ccc(S(=O)(=O)Nc2cc(C(=O)[O-])ccc2N2CCN(c3cccc[nH+]3)CC2)cc1C ZINC000032961886 556579366 /nfs/dbraw/zinc/57/93/66/556579366.db2.gz MGOFQQHUOLEGLZ-UHFFFAOYSA-N 0 2 466.563 3.524 50 0 JHAALN O=C(Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1)c1cc(-c2ccccc2)n[nH]1 ZINC000008706626 569594505 /nfs/dbraw/zinc/59/45/05/569594505.db2.gz LANMCIUHWVKSGN-UHFFFAOYSA-N 0 2 476.514 3.901 50 0 JHAALN O=C(C[C@H]1SC(N2CCCCC2)=NC1=O)Nc1ccc(C(=O)Nc2nc3ccccc3[nH]2)cc1 ZINC000008719983 569597859 /nfs/dbraw/zinc/59/78/59/569597859.db2.gz ZHEYTEDFJQZLCJ-LJQANCHMSA-N 0 2 476.562 3.628 50 0 JHAALN O=C(CC1SC(N2CCCCC2)=NC1=O)Nc1ccc(C(=O)Nc2nc3ccccc3[nH]2)cc1 ZINC000008719983 569597860 /nfs/dbraw/zinc/59/78/60/569597860.db2.gz ZHEYTEDFJQZLCJ-LJQANCHMSA-N 0 2 476.562 3.628 50 0 JHAALN Cc1cc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)CCC3CCCCC3)cc2)no1 ZINC000008723364 569599228 /nfs/dbraw/zinc/59/92/28/569599228.db2.gz GNCFXGPQJIZCSN-UHFFFAOYSA-N 0 2 450.586 3.957 50 0 JHAALN COc1ccc(NC(=O)CSc2nnc(-c3ccccc3NC(=O)C(C)C)c(=O)[nH]2)cc1 ZINC000064774577 569626734 /nfs/dbraw/zinc/62/67/34/569626734.db2.gz RLNQIJQYIILAEH-UHFFFAOYSA-N 0 2 453.524 3.578 50 0 JHAALN CC(=O)Nc1ccccc1-c1nnc(SCC(=O)Nc2ccc(Br)cc2)[nH]c1=O ZINC000035377932 569685498 /nfs/dbraw/zinc/68/54/98/569685498.db2.gz DWWWXBWFIJZBGJ-UHFFFAOYSA-N 0 2 474.340 3.696 50 0 JHAALN COCc1[nH]n(-c2ccc(Cl)cc2)c(=O)c1C=C1NC(=O)N(Cc2ccc(F)cc2F)C1=O ZINC000035829523 569713008 /nfs/dbraw/zinc/71/30/08/569713008.db2.gz ITKSEJCKMCUNCP-NVMNQCDNSA-N 0 2 474.851 3.749 50 0 JHAALN COc1ccccc1CNC(Nc1ccccc1)=C1C(=O)NC(=O)N(c2ccc(C)cc2)C1=O ZINC000101382572 569795455 /nfs/dbraw/zinc/79/54/55/569795455.db2.gz MCTBKZNONZCMHD-FCQUAONHSA-N 0 2 456.502 3.700 50 0 JHAALN CCCCn1c(=O)c(C2=NN(C(=O)CC)[C@H](c3ccc(OC)c(OC)c3)C2)c(O)[nH]c1=S ZINC000101495391 569800320 /nfs/dbraw/zinc/80/03/20/569800320.db2.gz OAJOBROBLQCYLE-HNNXBMFYSA-N 0 2 460.556 3.516 50 0 JHAALN CCCCn1c(O)c(C2=NN(C(=O)CC)[C@H](c3ccc(OC)c(OC)c3)C2)c(=O)[nH]c1=S ZINC000101495391 569800321 /nfs/dbraw/zinc/80/03/21/569800321.db2.gz OAJOBROBLQCYLE-HNNXBMFYSA-N 0 2 460.556 3.516 50 0 JHAALN CCc1nn2c(nc(CSc3nc4ccc(NC(=O)c5ccco5)cc4s3)cc2=O)[nH]1 ZINC000102621434 569814693 /nfs/dbraw/zinc/81/46/93/569814693.db2.gz SCNYBBKUIBFPCB-UHFFFAOYSA-N 0 2 452.521 3.727 50 0 JHAALN CCCOc1ccc(NS(=O)(=O)c2cc(C(=O)OC)sc2C(=O)OC)cc1OCCC ZINC000225534051 570003397 /nfs/dbraw/zinc/00/33/97/570003397.db2.gz HCCJDVSZJVRJLN-UHFFFAOYSA-N 0 2 471.553 3.700 50 0 JHAALN COc1cc([C@H](CC(=O)Nc2cccc(F)c2)c2c(O)cc(C)oc2=O)c(OC)c2c1OCO2 ZINC000253470796 570099147 /nfs/dbraw/zinc/09/91/47/570099147.db2.gz FFJRZSAVPCNDHJ-HNNXBMFYSA-N 0 2 471.437 3.700 50 0 JHAALN CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)c3cc(Cl)ccc3OC)cc2)s1 ZINC000001507559 194126208 /nfs/dbraw/zinc/12/62/08/194126208.db2.gz BESRCHKYFNUMIZ-UHFFFAOYSA-N 0 2 452.945 3.816 50 0 JHAALN O=C(Nc1ccc(S(=O)(=O)Nc2cnc3ccccc3n2)cc1)c1cc(=O)c2ccccc2o1 ZINC000003257147 194253880 /nfs/dbraw/zinc/25/38/80/194253880.db2.gz QDRNGQRWHKTMNV-UHFFFAOYSA-N 0 2 472.482 3.789 50 0 JHAALN COc1c(Br)cc(Cl)cc1S(=O)(=O)Nc1ccccc1N1CCOC1=O ZINC000058172394 195371291 /nfs/dbraw/zinc/37/12/91/195371291.db2.gz RUSIOOHNAQIYCW-UHFFFAOYSA-N 0 2 461.721 3.869 50 0 JHAALN CC(=O)Nc1ccc(NS(=O)(=O)c2c3oc(C(=O)N4CCOCC4)c(C)c3cc(C)c2C)cc1 ZINC000065010867 519726930 /nfs/dbraw/zinc/72/69/30/519726930.db2.gz XWHLVCPAPADRJT-UHFFFAOYSA-N 0 2 485.562 3.590 50 0 JHAALN CCOC(=O)[C@@H]1CCCN(C(=O)c2ccc3nc(NS(=O)(=O)c4ccccc4)sc3c2)C1 ZINC000012324121 521108739 /nfs/dbraw/zinc/10/87/39/521108739.db2.gz IDGPJBALRHZVPP-MRXNPFEDSA-N 0 2 473.576 3.512 50 0 JHAALN CCC(=O)Nc1ccc(C)cc1-c1nnc(SCC(=O)Nc2cccc(OC)c2)[nH]c1=O ZINC000021882753 521202447 /nfs/dbraw/zinc/20/24/47/521202447.db2.gz STLONKWXENDUIK-UHFFFAOYSA-N 0 2 453.524 3.641 50 0 JHAALN CCC(=O)Nc1ccccc1-c1nnc(S[C@@H](CC)C(=O)Nc2cccc(C(C)=O)c2)[nH]c1=O ZINC000045900354 521227718 /nfs/dbraw/zinc/22/77/18/521227718.db2.gz HQEBTXWUSCNDOR-IBGZPJMESA-N 0 2 479.562 3.892 50 0 JHAALN CCC(=O)Nc1ccccc1-c1nnc(S[C@@H](C)C(=O)Nc2ccc(C(C)=O)cc2)[nH]c1=O ZINC000045900342 521228262 /nfs/dbraw/zinc/22/82/62/521228262.db2.gz FAEQJJXEUCCZAD-AWEZNQCLSA-N 0 2 465.535 3.502 50 0 JHAALN Cc1[nH]ncc1CNC(=O)c1cccc(NC(=O)c2nnc(COc3ccc(Cl)cc3)s2)c1 ZINC000033027141 526552157 /nfs/dbraw/zinc/55/21/57/526552157.db2.gz FRZOGOQKRBXMBM-UHFFFAOYSA-N 0 2 482.953 3.984 50 0 JHAALN O=C(NC(=S)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1ccc(Br)cc1 ZINC000002397629 554183653 /nfs/dbraw/zinc/18/36/53/554183653.db2.gz IWUODSYNAWBMJF-UHFFFAOYSA-N 0 2 497.421 3.833 50 0 JHAALN CC(C)(C)c1ccc(C(=O)NCC(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)cc1 ZINC000002633054 554254384 /nfs/dbraw/zinc/25/43/84/554254384.db2.gz YEEGJJZQJAJEDE-UHFFFAOYSA-N 0 2 472.592 3.610 50 0 JHAALN O=C(NCCC1=CCCCC1)c1ccc2c(c1)[nH]c(=S)n(CCCN1CCCC1=O)c2=O ZINC000002970736 554414016 /nfs/dbraw/zinc/41/40/16/554414016.db2.gz ADNSFQQAGYARAK-UHFFFAOYSA-N 0 2 454.596 3.692 50 0 JHAALN O=C(NCCc1ccccc1)c1ccc(Cn2c(=O)c3cc4c(cc3[nH]c2=S)OCO4)cc1 ZINC000002975426 554415861 /nfs/dbraw/zinc/41/58/61/554415861.db2.gz NPDOXYHFOLUODI-UHFFFAOYSA-N 0 2 459.527 3.809 50 0 JHAALN C[C@@H]1C[C@@H](C)CN(C(=O)c2ccc3c(c2)[nH]c(=S)n(Cc2ccc4c(c2)OCO4)c3=O)C1 ZINC000003051824 554423967 /nfs/dbraw/zinc/42/39/67/554423967.db2.gz DJRSZCYEBAEORN-HUUCEWRRSA-N 0 2 451.548 3.580 50 0 JHAALN COc1ccc(CCNC(=O)c2ccc3c(c2)[nH]c(=S)n(Cc2ccccc2)c3=O)cc1OC ZINC000003631054 554467786 /nfs/dbraw/zinc/46/77/86/554467786.db2.gz NDXRGFJFGSIGJY-UHFFFAOYSA-N 0 2 475.570 3.723 50 0 biogenic JHAALN CCOc1cc([C@@H]2[NH2+][C@@H](C(=O)[O-])CS2)ccc1OC(=O)c1ccc(Br)cc1 ZINC000008920084 554816929 /nfs/dbraw/zinc/81/69/29/554816929.db2.gz BASDMYFYVQGREX-RHSMWYFYSA-N 0 2 452.326 3.855 50 0 JHAALN COc1ccccc1NS(=O)(=O)c1cc(NC(=O)c2ccc(S(C)(=O)=O)cc2)ccc1Cl ZINC000009127368 554922402 /nfs/dbraw/zinc/92/24/02/554922402.db2.gz QVZJMAYIYLXSGL-UHFFFAOYSA-N 0 2 494.978 3.805 50 0 JHAALN O=C(NCCc1ccc2c(c1)OCCO2)c1ccc(NS(=O)(=O)c2ccc(Cl)s2)cc1 ZINC000009468814 555249418 /nfs/dbraw/zinc/24/94/18/555249418.db2.gz UNQNVFULIYCDQM-UHFFFAOYSA-N 0 2 478.979 3.946 50 0 JHAALN CCN(CC)S(=O)(=O)c1cc(NS(=O)(=O)c2c(F)cc(F)c(Cl)c2F)ccc1C ZINC000009493757 555276354 /nfs/dbraw/zinc/27/63/54/555276354.db2.gz ZXLAQWVNUJZUSN-UHFFFAOYSA-N 0 2 470.922 3.897 50 0 JHAALN O=S(=O)(Nc1cccc(S(=O)(=O)N2CCCCC2)c1)c1c(F)cc(F)c(Cl)c1F ZINC000009493909 555277165 /nfs/dbraw/zinc/27/71/65/555277165.db2.gz ICNGXEOBXXQOEM-UHFFFAOYSA-N 0 2 468.906 3.733 50 0 JHAALN CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=O)CCc4ccccc4Cl)CC3)cc21 ZINC000009550326 555348790 /nfs/dbraw/zinc/34/87/90/555348790.db2.gz LWSSTWFWGXNQBX-UHFFFAOYSA-N 0 2 485.943 3.794 50 0 JHAALN C[C@H](NC(=O)c1cccc(NC(=O)C[C@H]2SC(N3CCCCC3)=NC2=O)c1)c1ccccc1 ZINC000009640534 555350774 /nfs/dbraw/zinc/35/07/74/555350774.db2.gz CRKICZOLWZGARQ-LAUBAEHRSA-N 0 2 464.591 3.990 50 0 JHAALN C[C@H](NC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1)c1ccccc1 ZINC000009640534 555350778 /nfs/dbraw/zinc/35/07/78/555350778.db2.gz CRKICZOLWZGARQ-LAUBAEHRSA-N 0 2 464.591 3.990 50 0 JHAALN CCSC1=NC(=O)C(C(c2cccc(OC)c2)C2C(=O)N=C(SCC)NC2=O)C(=O)N1 ZINC000013153704 555359735 /nfs/dbraw/zinc/35/97/35/555359735.db2.gz YFEFMQHFMWWMCL-UHFFFAOYSA-N 0 2 462.553 3.502 50 0 JHAALN CCSc1nc(O)c(C(c2cccc(OC)c2)c2c(O)[nH]c(SCC)nc2=O)c(=O)[nH]1 ZINC000013153704 555359737 /nfs/dbraw/zinc/35/97/37/555359737.db2.gz YFEFMQHFMWWMCL-UHFFFAOYSA-N 0 2 462.553 3.502 50 0 JHAALN COc1cccc(NS(=O)(=O)c2ccc3ncc(C(=O)N(C)Cc4ccccc4)c(O)c3c2)c1 ZINC000009680024 555407471 /nfs/dbraw/zinc/40/74/71/555407471.db2.gz RPDFYILWPXBVRN-UHFFFAOYSA-N 0 2 477.542 3.610 50 0 JHAALN COc1cccc(NS(=O)(=O)c2ccc3[nH]cc(C(=O)N(C)Cc4ccccc4)c(=O)c3c2)c1 ZINC000009680024 555407474 /nfs/dbraw/zinc/40/74/74/555407474.db2.gz RPDFYILWPXBVRN-UHFFFAOYSA-N 0 2 477.542 3.610 50 0 JHAALN COc1cc(OC)c(NS(=O)(=O)c2c(C)[nH]c(C)c2C(=O)N2CCCCC2)cc1Cl ZINC000009684373 555413074 /nfs/dbraw/zinc/41/30/74/555413074.db2.gz OIAQUJRHCVSSDZ-UHFFFAOYSA-N 0 2 455.964 3.729 50 0 JHAALN Cc1ccc(S(=O)(=O)Nc2nc(CC(=O)N3CCN(c4cccc(Cl)c4)CC3)cs2)cc1 ZINC000009828556 555526451 /nfs/dbraw/zinc/52/64/51/555526451.db2.gz JCBXNYYNRXKWNN-UHFFFAOYSA-N 0 2 491.038 3.797 50 0 JHAALN O=C(Cc1cc(Cl)c2c(c1)OCCO2)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC000010237367 555659146 /nfs/dbraw/zinc/65/91/46/555659146.db2.gz ITUUBUWQIUJQPN-UHFFFAOYSA-N 0 2 465.940 3.550 50 0 JHAALN CCOc1ccc([C@@H](C2Sc3nc(CC)nn3C2=O)N2CCN(C(=O)c3ccco3)CC2)cc1 ZINC000012341905 555953850 /nfs/dbraw/zinc/95/38/50/555953850.db2.gz ILQUVLYODMIANR-FQEVSTJZSA-N 0 2 481.578 3.598 50 0 JHAALN CCc1nc2n(n1)C(=O)C([C@H](c1ccccc1Cl)N1CCN(C(=O)c3ccco3)CC1)S2 ZINC000012341874 555953990 /nfs/dbraw/zinc/95/39/90/555953990.db2.gz YPXRUSDSUAAXNW-SFHVURJKSA-N 0 2 471.970 3.853 50 0 JHAALN CCOc1ccc(OCCC(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)nc(C)n3)cc2)cc1 ZINC000012526160 555994308 /nfs/dbraw/zinc/99/43/08/555994308.db2.gz RJNBPTVQZGEVFK-UHFFFAOYSA-N 0 2 470.551 3.701 50 0 JHAALN O=C(CCn1c(=O)oc2cc(Cl)ccc21)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC000012541886 556016835 /nfs/dbraw/zinc/01/68/35/556016835.db2.gz NVMFAXCQLNBGQR-UHFFFAOYSA-N 0 2 478.939 3.534 50 0 JHAALN C[C@@H]1C[C@H]1C(=O)NCC(=O)Nc1ccc(NS(=O)(=O)c2c(Cl)cccc2Cl)cc1 ZINC000023188369 556029777 /nfs/dbraw/zinc/02/97/77/556029777.db2.gz URMYENAACBXCMH-BXUZGUMPSA-N 0 2 456.351 3.505 50 0 JHAALN O=C(C[C@H]1SC(N2CCCCC2)=NC1=O)Nc1cccc(C(=O)NCCc2ccc(F)cc2)c1 ZINC000016640334 556149657 /nfs/dbraw/zinc/14/96/57/556149657.db2.gz RXKKFWVUXLPBDM-OAQYLSRUSA-N 0 2 482.581 3.611 50 0 JHAALN O=C(CC1SC(N2CCCCC2)=NC1=O)Nc1cccc(C(=O)NCCc2ccc(F)cc2)c1 ZINC000016640334 556149659 /nfs/dbraw/zinc/14/96/59/556149659.db2.gz RXKKFWVUXLPBDM-OAQYLSRUSA-N 0 2 482.581 3.611 50 0 JHAALN COc1ccc(NC(=O)CCc2csc(NS(=O)(=O)c3ccc(F)cc3)n2)cc1OC ZINC000016848430 556169992 /nfs/dbraw/zinc/16/99/92/556169992.db2.gz GKHZSJAHCPKAMT-UHFFFAOYSA-N 0 2 465.528 3.672 50 0 JHAALN COc1cc(OC)c(NS(=O)(=O)c2cc(C(=O)N[C@H](C)C3CC3)ccc2OC)cc1Cl ZINC000025593794 556227141 /nfs/dbraw/zinc/22/71/41/556227141.db2.gz BHTCWKAMCZJVEW-GFCCVEGCSA-N 0 2 468.959 3.695 50 0 JHAALN CC(=O)c1sc(NS(=O)(=O)c2cc(Br)ccc2Br)nc1C ZINC000028248047 556327044 /nfs/dbraw/zinc/32/70/44/556327044.db2.gz XNRNODXIVJLYHK-UHFFFAOYSA-N 0 2 454.165 3.980 50 0 JHAALN Cc1ccsc1CN(C)C(=O)c1ccc(NC(=O)C[C@@H]2SC(N3CCCC3)=NC2=O)cc1 ZINC000013120207 556332463 /nfs/dbraw/zinc/33/24/63/556332463.db2.gz FLXYSCDFLMDGII-SFHVURJKSA-N 0 2 470.620 3.751 50 0 JHAALN Cc1ccsc1CN(C)C(=O)c1ccc(NC(=O)CC2SC(N3CCCC3)=NC2=O)cc1 ZINC000013120207 556332466 /nfs/dbraw/zinc/33/24/66/556332466.db2.gz FLXYSCDFLMDGII-SFHVURJKSA-N 0 2 470.620 3.751 50 0 JHAALN COc1ccccc1[C@H](C)NC(=O)c1ccc(NC(=O)C[C@@H]2SC(N3CCCCC3)=NC2=O)cc1 ZINC000013121406 556337528 /nfs/dbraw/zinc/33/75/28/556337528.db2.gz INKNMKBULGNCMM-JTSKRJEESA-N 0 2 494.617 3.999 50 0 JHAALN COc1ccccc1[C@H](C)NC(=O)c1ccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)cc1 ZINC000013121406 556337530 /nfs/dbraw/zinc/33/75/30/556337530.db2.gz INKNMKBULGNCMM-JTSKRJEESA-N 0 2 494.617 3.999 50 0 JHAALN O=C(NC1CCN(c2nc3ccccc3nc2NS(=O)(=O)c2ccccc2)CC1)c1ccccc1 ZINC000028795381 556341113 /nfs/dbraw/zinc/34/11/13/556341113.db2.gz KSXLQSZIQWVNOJ-UHFFFAOYSA-N 0 2 487.585 3.829 50 0 JHAALN O=C1CCCN1c1ccc(S(=O)(=O)Nc2ccccc2NS(=O)(=O)c2ccc(F)cc2)cc1 ZINC000013128376 556347318 /nfs/dbraw/zinc/34/73/18/556347318.db2.gz YBKNGJSJJVYECY-UHFFFAOYSA-N 0 2 489.550 3.554 50 0 JHAALN COC(=O)c1cc(Br)ccc1S(=O)(=O)Nc1ccc(C(=O)OC(C)C)cc1 ZINC000013135344 556366105 /nfs/dbraw/zinc/36/61/05/556366105.db2.gz LDPVPXHQRDDJHA-UHFFFAOYSA-N 0 2 456.314 3.602 50 0 JHAALN COC(=O)c1cc(S(=O)(=O)Nc2cc(OC)c(Cl)cc2OC)c(Br)s1 ZINC000032588091 556447072 /nfs/dbraw/zinc/44/70/72/556447072.db2.gz DRSVIQZSMUCZBJ-UHFFFAOYSA-N 0 2 470.750 3.769 50 0 JHAALN COC(=O)c1c2n(c(-c3ccc(NS(=O)(=O)c4ccc(C)s4)cc3)c1C(=O)OC)CCC2 ZINC000032915886 556539655 /nfs/dbraw/zinc/53/96/55/556539655.db2.gz VSHVKEBLSPTTNK-UHFFFAOYSA-N 0 2 474.560 3.845 50 0 JHAALN CCN(CC)c1ccc(CNC(=O)c2ccccc2[N-]S(=O)(=O)c2ccc(F)cc2)c[nH+]1 ZINC000032933147 556548552 /nfs/dbraw/zinc/54/85/52/556548552.db2.gz MRVATKOKAVGFAA-UHFFFAOYSA-N 0 2 456.543 3.798 50 0 JHAALN O=C([O-])c1ccc(N2CC[NH+](CC(=O)Nc3ccc(F)cc3)CC2)c(NC(=O)c2ccc(F)cc2)c1 ZINC000032946783 556562007 /nfs/dbraw/zinc/56/20/07/556562007.db2.gz LINCBALHQSGICF-UHFFFAOYSA-N 0 2 494.498 3.676 50 0 JHAALN O=C(O)c1cn(-c2ccc(N3CCCC3)c(F)c2)c2c(F)c(N3CCOCC3)c(F)cc2c1=O ZINC000008445179 569590639 /nfs/dbraw/zinc/59/06/39/569590639.db2.gz DQFRQOLCYYADAS-UHFFFAOYSA-N 0 2 473.451 3.543 50 0 JHAALN C[C@@H](Sc1nc2ccc(Cl)cc2[nH]1)C(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1 ZINC000008719719 569597734 /nfs/dbraw/zinc/59/77/34/569597734.db2.gz YJIGXHWEEINUTA-GFCCVEGCSA-N 0 2 488.982 3.926 50 0 JHAALN CCOC(=O)C1CC[NH+](c2ccc(NS(=O)(=O)c3cc(C)ccc3C)c(C(=O)[O-])c2)CC1 ZINC000033007233 569615411 /nfs/dbraw/zinc/61/54/11/569615411.db2.gz NQDYSITWGRJWMH-UHFFFAOYSA-N 0 2 460.552 3.582 50 0 JHAALN CC(=O)Nc1ccc(NC(=O)CSc2nnc(-c3cc(C)cc(C)c3NC(C)=O)c(=O)[nH]2)cc1 ZINC000064774481 569626439 /nfs/dbraw/zinc/62/64/39/569626439.db2.gz BLAITNMFNNAWFR-UHFFFAOYSA-N 0 2 480.550 3.509 50 0 JHAALN COc1cc(-c2nnc(CCC(=O)NCCc3ccccc3)c(=O)[nH]2)ccc1OCC1CCC1 ZINC000034767300 569658731 /nfs/dbraw/zinc/65/87/31/569658731.db2.gz YDPTUWSFZZMVAM-UHFFFAOYSA-N 0 2 462.550 3.723 50 0 JHAALN CCOc1ccccc1NS(=O)(=O)c1cc(-c2nnc(C(=O)N3CCCC3)o2)sc1C ZINC000065116615 569666622 /nfs/dbraw/zinc/66/66/22/569666622.db2.gz GXXRSEQLFSLONG-UHFFFAOYSA-N 0 2 462.553 3.542 50 0 JHAALN COc1ccccc1NS(=O)(=O)c1cc(-c2nc(C)c(C(=O)N3CCCC3)s2)n(C)c1 ZINC000065137456 569668188 /nfs/dbraw/zinc/66/81/88/569668188.db2.gz CWYALMDBVXKLSE-UHFFFAOYSA-N 0 2 460.581 3.502 50 0 JHAALN Cn1c(=O)[nH]c(O)c(C2=Nc3ccccc3S[C@@H](c3ccc(Br)cc3)C2)c1=O ZINC000101495177 569800438 /nfs/dbraw/zinc/80/04/38/569800438.db2.gz SYLXQHGDJYXCME-MRXNPFEDSA-N 0 2 458.337 3.900 50 0 JHAALN Cn1c(O)c(C2=Nc3ccccc3S[C@@H](c3ccc(Br)cc3)C2)c(=O)[nH]c1=O ZINC000101495177 569800440 /nfs/dbraw/zinc/80/04/40/569800440.db2.gz SYLXQHGDJYXCME-MRXNPFEDSA-N 0 2 458.337 3.900 50 0 JHAALN COc1ccc(C)cc1NS(=O)(=O)c1cc2c(cc1Br)C[C@H](C)N2C(C)=O ZINC000040450715 569828939 /nfs/dbraw/zinc/82/89/39/569828939.db2.gz CPULQIQRJAODQT-LBPRGKRZSA-N 0 2 453.358 3.864 50 0 JHAALN O=[N+]([O-])c1ccc(Nc2nc(=NN=Cc3cccc([N+](=O)[O-])c3O)nc(N3CCCCCC3)[nH]2)cc1 ZINC000252642000 570090520 /nfs/dbraw/zinc/09/05/20/570090520.db2.gz ZHWDKSLTAAEWCL-UHFFFAOYSA-N 0 2 493.484 3.964 50 0 JHAALN CN1C(=O)N[C@H](c2ccc(Br)cc2)C(=C(O)c2cccs2)[C@]1(O)C(F)(F)F ZINC000004162558 194381543 /nfs/dbraw/zinc/38/15/43/194381543.db2.gz RCYDNKZMUKJSCE-IOASZLSFSA-N 0 2 463.275 3.957 50 0 JHAALN COc1ccc([C@@]2(C)NC(=O)N(NC(=O)c3ccc(-c4nc5ccccc5s4)o3)C2=O)cc1 ZINC000009875667 195008231 /nfs/dbraw/zinc/00/82/31/195008231.db2.gz MBQICNLLDBYVPR-HSZRJFAPSA-N 0 2 462.487 3.677 50 0 JHAALN Cc1ccc(OCCNC(=O)c2ccc(NC(=O)C[C@H]3SC(N4CCCC4)=NC3=O)cc2)c(C)c1 ZINC000012599506 195044776 /nfs/dbraw/zinc/04/47/76/195044776.db2.gz BYUZVBFIWMPQOI-JOCHJYFZSA-N 0 2 494.617 3.535 50 0 JHAALN Cc1ccc(OCCNC(=O)c2ccc(NC(=O)CC3SC(N4CCCC4)=NC3=O)cc2)c(C)c1 ZINC000012599506 195044779 /nfs/dbraw/zinc/04/47/79/195044779.db2.gz BYUZVBFIWMPQOI-JOCHJYFZSA-N 0 2 494.617 3.535 50 0 JHAALN C[C@@H]1CN(c2nc3ccccc3nc2NS(=O)(=O)c2ccc(Br)cc2)C[C@H](C)O1 ZINC000012603877 195048858 /nfs/dbraw/zinc/04/88/58/195048858.db2.gz XEINNWDMPWDUBD-OKILXGFUSA-N 0 2 477.384 3.807 50 0 JHAALN O=C(C[C@@H]1SC(N2CCCC2)=NC1=O)Nc1ccc(C(=O)Nc2cccc3ncccc32)cc1 ZINC000012797495 195137027 /nfs/dbraw/zinc/13/70/27/195137027.db2.gz WDCSBLMZSLPJSW-NRFANRHFSA-N 0 2 473.558 3.910 50 0 JHAALN O=C(CC1SC(N2CCCC2)=NC1=O)Nc1ccc(C(=O)Nc2cccc3ncccc32)cc1 ZINC000012797495 195137029 /nfs/dbraw/zinc/13/70/29/195137029.db2.gz WDCSBLMZSLPJSW-NRFANRHFSA-N 0 2 473.558 3.910 50 0 JHAALN CCC(=O)Nc1ccc(C)cc1-c1nnc(S[C@H](C)C(=O)Nc2ccc(OC)cc2)[nH]c1=O ZINC000021152002 195283303 /nfs/dbraw/zinc/28/33/03/195283303.db2.gz OJZDBBMSWUYVPE-CQSZACIVSA-N 0 2 467.551 3.617 50 0 JHAALN CCN(C(C)=O)c1ccccc1-c1nnc(SCC(=O)Nc2ccc(C)c(Cl)c2)[nH]c1=O ZINC000021157480 195285368 /nfs/dbraw/zinc/28/53/68/195285368.db2.gz ARCPRHBNKZXAQB-UHFFFAOYSA-N 0 2 471.970 3.897 50 0 JHAALN CC(=O)Nc1ccccc1-c1nnc(SCC(=O)Nc2cccc(C(F)(F)F)c2)[nH]c1=O ZINC000045900327 519750287 /nfs/dbraw/zinc/75/02/87/519750287.db2.gz WQLKUOQSONCTOH-UHFFFAOYSA-N 0 2 463.441 3.540 50 0 JHAALN CCOC(=O)C1CCN(C(=O)c2ccc3nc(NS(=O)(=O)c4ccccc4)sc3c2)CC1 ZINC000012324088 520571198 /nfs/dbraw/zinc/57/11/98/520571198.db2.gz VXJDYUGBEPWUDH-UHFFFAOYSA-N 0 2 473.576 3.512 50 0 JHAALN CCOC(=O)[C@H](C)N1C(=O)S/C(=C/c2cc(Br)c(O)c(Br)c2)C1=O ZINC000009720723 521199580 /nfs/dbraw/zinc/19/95/80/521199580.db2.gz UBDUFKLYZIYFLW-KEXZDQNZSA-N 0 2 479.146 3.905 50 0 JHAALN CCC(=O)Nc1ccccc1-c1nnc(S[C@H](C)C(=O)Nc2c(F)c(F)cc(F)c2F)[nH]c1=O ZINC000045900339 521227643 /nfs/dbraw/zinc/22/76/43/521227643.db2.gz BPVZSYACZIGDOH-SECBINFHSA-N 0 2 495.458 3.856 50 0 JHAALN COC(=O)c1ccc(NS(=O)(=O)c2c(C)nn(-c3ccc(-c4ccccc4)nn3)c2C)cc1 ZINC000033308058 522129968 /nfs/dbraw/zinc/12/99/68/522129968.db2.gz GGNFYRLHQHIPCZ-UHFFFAOYSA-N 0 2 463.519 3.534 50 0 JHAALN COc1cc(NS(=O)(=O)c2cc(-c3cnn4c3nc(C)cc4C)ccc2OC)cc(OC)c1 ZINC000033171402 522753859 /nfs/dbraw/zinc/75/38/59/522753859.db2.gz RYQQQRXISIWDOS-UHFFFAOYSA-N 0 2 468.535 3.840 50 0 JHAALN COc1ccc(OC)c(NS(=O)(=O)c2cc(/C=C\c3onc(C)c3NC(C)=O)ccc2OC)c1 ZINC000033170657 524871134 /nfs/dbraw/zinc/87/11/34/524871134.db2.gz MDYCGKSIWABDAT-YFHOEESVSA-N 0 2 487.534 3.938 50 0 JHAALN COc1ccc(OC)c(S(=O)(=O)Nc2ccccc2C(=O)Nc2ccc3c(c2)OCCO3)c1 ZINC000016096422 524881412 /nfs/dbraw/zinc/88/14/12/524881412.db2.gz ZRRGCNGGSYZNKU-UHFFFAOYSA-N 0 2 470.503 3.528 50 0 JHAALN O=C([O-])c1cc(N2CC[NH+](CC(=O)N3CCCCCC3)CC2)ccc1NC(=O)c1cccc(Cl)c1 ZINC000045967813 526348865 /nfs/dbraw/zinc/34/88/65/526348865.db2.gz VITDZCDJDVVAPO-UHFFFAOYSA-N 0 2 499.011 3.815 50 0 JHAALN CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3Br)cc2)s1 ZINC000000671473 553745663 /nfs/dbraw/zinc/74/56/63/553745663.db2.gz AZATYDIKQMEXLV-UHFFFAOYSA-N 0 2 467.370 3.916 50 0 JHAALN CC(=O)Nc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc3c(c2)OCO3)cc1 ZINC000002270154 554126535 /nfs/dbraw/zinc/12/65/35/554126535.db2.gz NUOCLGYVOXGZAN-UHFFFAOYSA-N 0 2 477.502 3.861 50 0 JHAALN CCSc1ncc(Cl)c(C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)n1 ZINC000002881771 554403964 /nfs/dbraw/zinc/40/39/64/554403964.db2.gz VAIJVVMRVRAYBC-UHFFFAOYSA-N 0 2 455.974 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ZINC000100915495 569775672 /nfs/dbraw/zinc/77/56/72/569775672.db2.gz HYXJQCPALSORCJ-SFHVURJKSA-N 0 2 472.364 3.857 50 0 JHAALN Cc1ccc([C@@H]2CC(c3ccc(Br)cc3)=Nc3nc(NS(C)(=O)=O)nn32)cc1 ZINC000101618436 569801757 /nfs/dbraw/zinc/80/17/57/569801757.db2.gz YPQAEWBPCCEBFQ-KRWDZBQOSA-N 0 2 460.357 3.777 50 0 JHAALN CCC(=O)N1N=C(c2c(O)[nH]c(=O)n(C3CCCCC3)c2=O)C[C@H]1c1ccc(C(C)C)cc1 ZINC000101764984 569803809 /nfs/dbraw/zinc/80/38/09/569803809.db2.gz ZWQXPSLYCFOEOM-FQEVSTJZSA-N 0 2 452.555 3.959 50 0 JHAALN CCC(=O)N1N=C(c2c(=O)[nH]c(=O)n(C3CCCCC3)c2O)C[C@H]1c1ccc(C(C)C)cc1 ZINC000101764984 569803810 /nfs/dbraw/zinc/80/38/10/569803810.db2.gz ZWQXPSLYCFOEOM-FQEVSTJZSA-N 0 2 452.555 3.959 50 0 JHAALN CCCCOc1ccc(-c2nnc(CCC(=O)NCc3cccc(C)c3)c(=O)[nH]2)cc1OC ZINC000040426141 569828055 /nfs/dbraw/zinc/82/80/55/569828055.db2.gz GERAMCFKFZWLMH-UHFFFAOYSA-N 0 2 450.539 3.989 50 0 JHAALN COc1ccc2cc([C@H]3CC(=O)Oc4ccc(C(=O)c5ccccc5)c(O)c43)c(=O)n(C)c2c1 ZINC000253412687 570097923 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0 2 482.562 3.625 50 0 JHAALN Cc1ccc(OCCNC(=O)c2ccc(NC(=O)C[C@@H]3SC(N4CCCC4)=NC3=O)cc2)c(C)c1 ZINC000012599505 195044918 /nfs/dbraw/zinc/04/49/18/195044918.db2.gz BYUZVBFIWMPQOI-QFIPXVFZSA-N 0 2 494.617 3.535 50 0 JHAALN Cc1ccc(OCCNC(=O)c2ccc(NC(=O)CC3SC(N4CCCC4)=NC3=O)cc2)c(C)c1 ZINC000012599505 195044921 /nfs/dbraw/zinc/04/49/21/195044921.db2.gz BYUZVBFIWMPQOI-QFIPXVFZSA-N 0 2 494.617 3.535 50 0 JHAALN CCC(=O)Nc1ccc(C)cc1-c1nnc(S[C@@H](C)C(=O)Nc2ccc(OC)cc2)[nH]c1=O ZINC000021151997 195283288 /nfs/dbraw/zinc/28/32/88/195283288.db2.gz OJZDBBMSWUYVPE-AWEZNQCLSA-N 0 2 467.551 3.617 50 0 JHAALN CCN(C(C)=O)c1ccccc1-c1nnc(SCC(=O)Nc2cccc(C(F)(F)F)c2)[nH]c1=O ZINC000021157496 195285347 /nfs/dbraw/zinc/28/53/47/195285347.db2.gz PNBIDCYLYHDRLL-UHFFFAOYSA-N 0 2 491.495 3.954 50 0 JHAALN CC(=O)Nc1ccc(NC(=O)[C@H](C)OC(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)cc1 ZINC000006144684 519725184 /nfs/dbraw/zinc/72/51/84/519725184.db2.gz BUBYGSYQNAOIMV-AWEZNQCLSA-N 0 2 487.559 3.691 50 0 JHAALN CCOC(=O)[C@H]1CCCN(C(=O)c2ccc3nc(NS(=O)(=O)c4ccccc4)sc3c2)C1 ZINC000012324122 521294964 /nfs/dbraw/zinc/29/49/64/521294964.db2.gz IDGPJBALRHZVPP-INIZCTEOSA-N 0 2 473.576 3.512 50 0 JHAALN CCS(=O)(=O)c1nc2ccc(NS(=O)(=O)c3ccc(Br)s3)cc2s1 ZINC000033298904 521694549 /nfs/dbraw/zinc/69/45/49/521694549.db2.gz JFUQQCSXWVTLKD-UHFFFAOYSA-N 0 2 467.413 3.715 50 0 JHAALN COC(=O)c1c(C)n(S(=O)(=O)c2cccs2)c2ccc(NS(=O)(=O)c3cccs3)cc21 ZINC000006142910 521756056 /nfs/dbraw/zinc/75/60/56/521756056.db2.gz QCVSBLPDCQYKDS-UHFFFAOYSA-N 0 2 496.613 3.897 50 0 JHAALN COC(=O)c1ccc(NS(=O)(=O)c2ccc(/C=C/c3onc(C)c3NC(C)=O)s2)cc1 ZINC000033306474 522134246 /nfs/dbraw/zinc/13/42/46/522134246.db2.gz UYKGJWZJPHBNBB-CSKARUKUSA-N 0 2 461.521 3.761 50 0 JHAALN O=C([O-])c1ccc(N2CCC([NH+]3CCCCC3)CC2)c(NS(=O)(=O)c2cc(F)ccc2F)c1 ZINC000033254034 526373797 /nfs/dbraw/zinc/37/37/97/526373797.db2.gz VDSGUNGZSZGBLS-UHFFFAOYSA-N 0 2 479.549 3.919 50 0 JHAALN CCOc1ccc(/C=C/C(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)nc(C)n3)cc2)cc1OC ZINC000000710181 553766137 /nfs/dbraw/zinc/76/61/37/553766137.db2.gz UPMDDWHKJDCFRC-NTUHNPAUSA-N 0 2 482.562 3.953 50 0 JHAALN COc1cc(NS(=O)(=O)c2ccc(NC(=O)c3cccc(C(F)(F)F)c3)cc2)nc(OC)n1 ZINC000002709578 554296973 /nfs/dbraw/zinc/29/69/73/554296973.db2.gz OCSPLFBDYYGMLM-UHFFFAOYSA-N 0 2 482.440 3.566 50 0 JHAALN CCOC(=O)NC(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)(C(F)(F)F)C(F)(F)F ZINC000002937671 554412283 /nfs/dbraw/zinc/41/22/83/554412283.db2.gz GESWPJZIMCWOKM-UHFFFAOYSA-N 0 2 492.423 3.923 50 0 JHAALN CCN(CC)S(=O)(=O)c1ccc(OC)c(NS(=O)(=O)c2cc(Cl)ccc2Cl)c1 ZINC000009435145 555205880 /nfs/dbraw/zinc/20/58/80/555205880.db2.gz HQTQJHFXDAVBBO-UHFFFAOYSA-N 0 2 467.396 3.833 50 0 JHAALN O=C(C[C@@H]1SC(N2CCCCC2)=NC1=O)Nc1cccc(C(=O)NC2CCCCCC2)c1 ZINC000009767035 555491489 /nfs/dbraw/zinc/49/14/89/555491489.db2.gz HKIRIUVXTCWYAT-FQEVSTJZSA-N 0 2 456.612 3.952 50 0 JHAALN O=C(CC1SC(N2CCCCC2)=NC1=O)Nc1cccc(C(=O)NC2CCCCCC2)c1 ZINC000009767035 555491491 /nfs/dbraw/zinc/49/14/91/555491491.db2.gz HKIRIUVXTCWYAT-FQEVSTJZSA-N 0 2 456.612 3.952 50 0 JHAALN COc1ccc(NC(=O)Cc2csc(NS(=O)(=O)c3ccc(Cl)cc3)n2)c(OC)c1 ZINC000009828536 555526132 /nfs/dbraw/zinc/52/61/32/555526132.db2.gz QHKDZWWMHSZHFI-UHFFFAOYSA-N 0 2 467.956 3.796 50 0 JHAALN Cc1ccc(S(=O)(=O)Nc2nc(CC(=O)N3CCN(c4ccc(Cl)cc4)CC3)cs2)cc1 ZINC000009828610 555526511 /nfs/dbraw/zinc/52/65/11/555526511.db2.gz LWQOPIIRHYELSB-UHFFFAOYSA-N 0 2 491.038 3.797 50 0 JHAALN COc1ccc(S(=O)(=O)Nc2nc3ccc(C(=O)N=c4[nH]c5ccccc5[nH]4)cc3s2)cc1 ZINC000013689926 555583494 /nfs/dbraw/zinc/58/34/94/555583494.db2.gz FGHAXUQVDRCVEB-UHFFFAOYSA-N 0 2 479.543 3.656 50 0 JHAALN COc1ccc(S(=O)(=O)Nc2nc3ccc(C(=O)Nc4nc5ccccc5[nH]4)cc3s2)cc1 ZINC000013689926 555583496 /nfs/dbraw/zinc/58/34/96/555583496.db2.gz FGHAXUQVDRCVEB-UHFFFAOYSA-N 0 2 479.543 3.656 50 0 JHAALN C[C@H](NC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1)c1ccc(-n2cncn2)cc1 ZINC000010055086 555607807 /nfs/dbraw/zinc/60/78/07/555607807.db2.gz GTILXEZYUIHQFD-HNNXBMFYSA-N 0 2 453.549 3.621 50 0 JHAALN COc1ccc(OC)c(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2)c1 ZINC000020247704 555742122 /nfs/dbraw/zinc/74/21/22/555742122.db2.gz KPXKCMGASMXHIZ-UHFFFAOYSA-N 0 2 482.967 3.959 50 0 JHAALN CC[C@H](C)[C@@H](CO)NC(=O)c1ccc2nc(NS(=O)(=O)c3ccc(Cl)cc3)sc2c1 ZINC000012322861 555952784 /nfs/dbraw/zinc/95/27/84/555952784.db2.gz FSYSBSSTDIDPFK-YVEFUNNKSA-N 0 2 468.000 3.887 50 0 JHAALN CCc1nc2n(n1)C(=O)C([C@H](c1ccc(CC)cc1)N1CCN(C(=O)c3ccco3)CC1)S2 ZINC000012341897 555953860 /nfs/dbraw/zinc/95/38/60/555953860.db2.gz AVEBRCROSVAQBY-FQEVSTJZSA-N 0 2 465.579 3.762 50 0 JHAALN O=S(=O)(Nc1cccc(Cl)c1)c1ccc(O)c(NS(=O)(=O)c2cccnc2Cl)c1 ZINC000012556934 556043914 /nfs/dbraw/zinc/04/39/14/556043914.db2.gz XIAGBVGZNHRRIU-UHFFFAOYSA-N 0 2 474.347 3.696 50 0 JHAALN CCN1C[C@H](CN(C)C(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)Oc2ccccc21 ZINC000024276112 556128178 /nfs/dbraw/zinc/12/81/78/556128178.db2.gz WJYZQXHGMZYUSM-IBGZPJMESA-N 0 2 471.604 3.908 50 0 JHAALN Cc1cc(S(=O)(=O)Nc2nc(CN3CCOCC3)nc3sc4c(c32)CCC4)cc(C)c1C ZINC000025784796 556236386 /nfs/dbraw/zinc/23/63/86/556236386.db2.gz LGGWTRLXVFYJPW-UHFFFAOYSA-N 0 2 472.636 3.738 50 0 JHAALN CCOC(=O)c1ccc(S(=O)(=O)Nc2cc(C(=O)Nc3ncc(C)s3)ccc2OC)cc1 ZINC000032926234 556543300 /nfs/dbraw/zinc/54/33/00/556543300.db2.gz GVINJLCWEBFOAW-UHFFFAOYSA-N 0 2 475.548 3.690 50 0 JHAALN Cc1cccc(NC(=O)CSCC(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)c1 ZINC000032999873 569613931 /nfs/dbraw/zinc/61/39/31/569613931.db2.gz FQPQWFAPKNPHBK-UHFFFAOYSA-N 0 2 476.605 3.563 50 0 JHAALN CC[C@@H](C)Oc1cccc(-c2nnc(CCC(=O)NCCc3ccccc3OC)c(=O)[nH]2)c1 ZINC000034765150 569658238 /nfs/dbraw/zinc/65/82/38/569658238.db2.gz XLVSSPBGXOSYHD-QGZVFWFLSA-N 0 2 450.539 3.722 50 0 JHAALN COc1ccccc1CCNC(=O)CCc1nnc(-c2ccc(OCC3CCC3)cc2)[nH]c1=O ZINC000034764143 569658262 /nfs/dbraw/zinc/65/82/62/569658262.db2.gz OADLJJNSAIJTCA-UHFFFAOYSA-N 0 2 462.550 3.723 50 0 JHAALN COc1ccc(CCNC(=O)CCc2nnc(-c3ccc(OCC4CCC4)cc3)[nH]c2=O)cc1OC ZINC000034763998 569658300 /nfs/dbraw/zinc/65/83/00/569658300.db2.gz GFRZQEGHLJFNPC-UHFFFAOYSA-N 0 2 492.576 3.732 50 0 JHAALN COc1cccc(COc2ccc(-c3nnc(CCC(=O)N4CCCCC4)c(=O)[nH]3)cc2OC)c1 ZINC000034766728 569658621 /nfs/dbraw/zinc/65/86/21/569658621.db2.gz VKLCAAGNUDNKMA-UHFFFAOYSA-N 0 2 478.549 3.786 50 0 JHAALN COc1ccc(CCN(C)C(=O)CCc2nnc(-c3ccc(C(F)(F)F)cc3)[nH]c2=O)cc1OC ZINC000034768128 569658908 /nfs/dbraw/zinc/65/89/08/569658908.db2.gz WYBBYYKRYDEEGH-UHFFFAOYSA-N 0 2 490.482 3.914 50 0 JHAALN COc1ccc(NS(=O)(=O)c2cc(-c3nnc(C(=O)N4CCCCC4)o3)cs2)cc1Cl ZINC000065098995 569661924 /nfs/dbraw/zinc/66/19/24/569661924.db2.gz ZFKUTVMNTDOJSP-UHFFFAOYSA-N 0 2 482.971 3.887 50 0 JHAALN CC[C@H](Sc1nnc(-c2ccccc2NC(C)=O)c(=O)[nH]1)C(=O)Nc1ccc(OC)c(OC)c1 ZINC000035377912 569685646 /nfs/dbraw/zinc/68/56/46/569685646.db2.gz MNLPOCZYNQYNCN-IBGZPJMESA-N 0 2 483.550 3.729 50 0 JHAALN CC[C@@H](Sc1nnc(-c2ccccc2NC(C)=O)c(=O)[nH]1)C(=O)Nc1cc(OC)cc(OC)c1 ZINC000035377923 569685683 /nfs/dbraw/zinc/68/56/83/569685683.db2.gz OZKGMJHULXYJPZ-LJQANCHMSA-N 0 2 483.550 3.729 50 0 JHAALN O=C(C[C@H](c1cccnc1)c1c(O)cc(=O)c2c(O)cc(-c3ccccc3)oc1-2)N1CCOCC1 ZINC000096114366 569733384 /nfs/dbraw/zinc/73/33/84/569733384.db2.gz FXHJUNNPAAJHAW-LJQANCHMSA-N 0 2 472.497 3.647 50 0 biogenic JHAALN O=c1c(C2=C(N3CCOCC3)C(=O)N(C3CCCCC3)C2=O)c(-c2ccccc2)[nH]n1-c1ccccc1 ZINC000035960762 569736582 /nfs/dbraw/zinc/73/65/82/569736582.db2.gz IOQAJERFAMAWGZ-UHFFFAOYSA-N 0 2 498.583 3.990 50 0 JHAALN O=C(CCc1nnc(-c2cccc(C(F)(F)F)c2)[nH]c1=O)N1CCN(c2ccccc2)CC1 ZINC000040426178 569828026 /nfs/dbraw/zinc/82/80/26/569828026.db2.gz IOCZYHYUKIHCIT-UHFFFAOYSA-N 0 2 457.456 3.544 50 0 JHAALN COc1ccc(C)cc1NS(=O)(=O)c1cc2c(cc1Br)CCN2C(=O)C1CC1 ZINC000040450508 569828499 /nfs/dbraw/zinc/82/84/99/569828499.db2.gz UPLXLRWGRXSMTD-UHFFFAOYSA-N 0 2 465.369 3.866 50 0 JHAALN COc1cc([C@@H]2CC(c3c(O)cc(C)oc3=O)=Nc3c(C(=O)Nc4ccccc4)cnn32)ccc1O ZINC000252537448 570083242 /nfs/dbraw/zinc/08/32/42/570083242.db2.gz LERMQBMNBZKQFK-IBGZPJMESA-N 0 2 486.484 3.931 50 0 JHAALN COC(=O)c1c(C)oc(C)c1S(=O)(=O)Nc1c(-c2ccccc2)c(C(F)(F)F)nn1C ZINC000001032663 194006182 /nfs/dbraw/zinc/00/61/82/194006182.db2.gz BVDGVNLALOBQMF-UHFFFAOYSA-N 0 2 457.430 3.903 50 0 JHAALN O=S(=O)(Nc1cccnc1)c1ccc(-c2ccc(S(=O)(=O)Nc3cccnc3)cc2)cc1 ZINC000001136591 194042143 /nfs/dbraw/zinc/04/21/43/194042143.db2.gz QBVMMMZLNUOXAO-UHFFFAOYSA-N 0 2 466.544 3.745 50 0 JHAALN Cc1cc(NS(=O)(=O)c2ccc(NC(=O)[C@@H](C)Oc3cccc(Cl)c3)cc2)nc(C)n1 ZINC000001218678 194073439 /nfs/dbraw/zinc/07/34/39/194073439.db2.gz GHIQRWKSGFTMOL-CQSZACIVSA-N 0 2 460.943 3.954 50 0 JHAALN CCOc1cc2[nH]c(=S)n(CCCC(=O)NCCc3ccccc3)c(=O)c2cc1OCC ZINC000003010273 194203587 /nfs/dbraw/zinc/20/35/87/194203587.db2.gz BQRXMYDDOKEKKG-UHFFFAOYSA-N 0 2 455.580 3.996 50 0 JHAALN CCOC(=O)[C@@H]1CCCN(c2nc3ccccc3nc2NS(=O)(=O)c2ccc(Cl)cc2)C1 ZINC000012620629 195056580 /nfs/dbraw/zinc/05/65/80/195056580.db2.gz KSFDBKDTUOVHMQ-OAHLLOKOSA-N 0 2 474.970 3.864 50 0 JHAALN O=C(C[C@H]1SC(N2CCCC2)=NC1=O)Nc1ccc(C(=O)Nc2cccc3ncccc32)cc1 ZINC000012797501 195136998 /nfs/dbraw/zinc/13/69/98/195136998.db2.gz WDCSBLMZSLPJSW-OAQYLSRUSA-N 0 2 473.558 3.910 50 0 JHAALN O=C(CC1SC(N2CCCC2)=NC1=O)Nc1ccc(C(=O)Nc2cccc3ncccc32)cc1 ZINC000012797501 195137001 /nfs/dbraw/zinc/13/70/01/195137001.db2.gz WDCSBLMZSLPJSW-OAQYLSRUSA-N 0 2 473.558 3.910 50 0 JHAALN CN(C(=O)c1ccc(NC(=O)C[C@@H]2SC(N3CCCC3)=NC2=O)cc1)[C@@H]1CCc2ccccc21 ZINC000012873690 195164874 /nfs/dbraw/zinc/16/48/74/195164874.db2.gz OHIWSZNLLSOQEC-YADHBBJMSA-N 0 2 476.602 3.869 50 0 JHAALN CN(C(=O)c1ccc(NC(=O)CC2SC(N3CCCC3)=NC2=O)cc1)[C@@H]1CCc2ccccc21 ZINC000012873690 195164876 /nfs/dbraw/zinc/16/48/76/195164876.db2.gz OHIWSZNLLSOQEC-YADHBBJMSA-N 0 2 476.602 3.869 50 0 JHAALN CC(=O)c1cccc(S(=O)(=O)[N-]C(=O)c2ccccc2OCc2cn3cc(C)ccc3[nH+]2)c1 ZINC000089668952 518460374 /nfs/dbraw/zinc/46/03/74/518460374.db2.gz QDVUWWFUADXHSN-UHFFFAOYSA-N 0 2 463.515 3.543 50 0 JHAALN CCOc1ccccc1NS(=O)(=O)c1cc(CN2C(=O)[C@H]3CCCC[C@@H]3C2=O)ccc1OC ZINC000033255788 521553240 /nfs/dbraw/zinc/55/32/40/521553240.db2.gz LANUCGSDFRKLEF-ROUUACIJSA-N 0 2 472.563 3.570 50 0 JHAALN COC(=O)c1cc(OC)c(OC)cc1NS(=O)(=O)c1ccc(Cl)cc1C(F)(F)F ZINC000012525840 521902466 /nfs/dbraw/zinc/90/24/66/521902466.db2.gz KSVPTBBCZIXPGA-UHFFFAOYSA-N 0 2 453.822 3.963 50 0 JHAALN CC[C@@H](Sc1nnc(-c2ccccc2NC(C)=O)c(=O)[nH]1)C(=O)Nc1ccc(C(C)=O)cc1 ZINC000045900320 523086356 /nfs/dbraw/zinc/08/63/56/523086356.db2.gz MTVDMUXJRRQSJA-LJQANCHMSA-N 0 2 465.535 3.502 50 0 JHAALN CCn1nc(-c2ccc(OC)c(S(=O)(=O)Nc3cc(OC)ccc3OC)c2)c2c(c1=O)CCCC2 ZINC000046027744 523609815 /nfs/dbraw/zinc/60/98/15/523609815.db2.gz RNNBRBWFIXURAI-UHFFFAOYSA-N 0 2 499.589 3.636 50 0 JHAALN COc1ccc(NC(=O)[C@@H](C)Sc2nnc(-c3cccc(C)c3NC(C)=O)c(=O)[nH]2)cc1 ZINC000044803235 524586105 /nfs/dbraw/zinc/58/61/05/524586105.db2.gz BEQIQWRTRGLCNW-CYBMUJFWSA-N 0 2 453.524 3.639 50 0 JHAALN Cc1nn(-c2ccc(-c3ccccc3)nn2)c(C)c1S(=O)(=O)Nc1ccc2c(c1)OCCO2 ZINC000033308009 527518940 /nfs/dbraw/zinc/51/89/40/527518940.db2.gz 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/nfs/dbraw/zinc/29/46/71/555294671.db2.gz GDALBSKXEJZAFZ-HXUWFJFHSA-N 0 2 452.580 3.593 50 0 JHAALN O=C(CSC1=Nc2ccc(Cl)cc2S(=O)(=O)N1)Nc1ccc(Br)cc1 ZINC000009761972 555487080 /nfs/dbraw/zinc/48/70/80/555487080.db2.gz SMPSPPNMKONHND-UHFFFAOYSA-N 0 2 460.762 3.945 50 0 JHAALN CSCC[C@@H](CO)NC(=O)c1ccc2nc(NS(=O)(=O)c3ccc(Cl)cc3)sc2c1 ZINC000013690780 555584772 /nfs/dbraw/zinc/58/47/72/555584772.db2.gz GCPBUHWMGWTUJA-AWEZNQCLSA-N 0 2 486.040 3.594 50 0 JHAALN C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(NS(=O)(=O)c3ccc(Br)s3)cc2)C1 ZINC000013949273 555658593 /nfs/dbraw/zinc/65/85/93/555658593.db2.gz GNAIGWVHCHIPQI-CHWSQXEVSA-N 0 2 493.470 3.978 50 0 JHAALN CC(C)c1csc(NC(=O)c2ccc(NC(=O)C[C@@H]3SC(N4CCCC4)=NC3=O)cc2)n1 ZINC000014129346 555699121 /nfs/dbraw/zinc/69/91/21/555699121.db2.gz BPWOMKBXTWEGDK-KRWDZBQOSA-N 0 2 471.608 3.941 50 0 JHAALN CC(C)c1csc(NC(=O)c2ccc(NC(=O)CC3SC(N4CCCC4)=NC3=O)cc2)n1 ZINC000014129346 555699124 /nfs/dbraw/zinc/69/91/24/555699124.db2.gz BPWOMKBXTWEGDK-KRWDZBQOSA-N 0 2 471.608 3.941 50 0 JHAALN Cc1ccc(-c2nc(S(=O)(=O)c3ccccc3)c(SCC(=O)NC[C@@H]3CCCO3)[nH]2)cc1 ZINC000011695909 555803040 /nfs/dbraw/zinc/80/30/40/555803040.db2.gz ONZTVBPBZMSVJC-SFHVURJKSA-N 0 2 471.604 3.605 50 0 JHAALN Cc1ccc(-c2nc(SCC(=O)NC[C@@H]3CCCO3)c(S(=O)(=O)c3ccccc3)[nH]2)cc1 ZINC000011695909 555803043 /nfs/dbraw/zinc/80/30/43/555803043.db2.gz ONZTVBPBZMSVJC-SFHVURJKSA-N 0 2 471.604 3.605 50 0 JHAALN CCn1ncc2c1nc(-c1cccs1)cc2C(=O)N(C)Cc1nc(=O)c2sccc2[nH]1 ZINC000022322012 555921518 /nfs/dbraw/zinc/92/15/18/555921518.db2.gz JPQAFABAGYLELO-UHFFFAOYSA-N 0 2 450.549 3.750 50 0 JHAALN CCOc1ccc([C@H](C2Sc3nc(CC)nn3C2=O)N2CCN(C(=O)c3ccco3)CC2)cc1 ZINC000012341904 555953910 /nfs/dbraw/zinc/95/39/10/555953910.db2.gz ILQUVLYODMIANR-HXUWFJFHSA-N 0 2 481.578 3.598 50 0 JHAALN CCc1nc2n(n1)C(=O)C([C@H](c1ccc(Cl)c(Cl)c1)N1CCN(C(C)=O)CC1)S2 ZINC000012341958 555954364 /nfs/dbraw/zinc/95/43/64/555954364.db2.gz NALDTNMYLRDTSF-INIZCTEOSA-N 0 2 454.383 3.619 50 0 JHAALN CCc1nc2sc([C@@H](c3cccc(OC)c3)N3CC[NH+](Cc4ccccc4)CC3)c([O-])n2n1 ZINC000022854730 555961176 /nfs/dbraw/zinc/96/11/76/555961176.db2.gz FBDRPCQWTXOKMW-JOCHJYFZSA-N 0 2 463.607 3.975 50 0 JHAALN O=S(=O)(Nc1ccccc1S(=O)(=O)NC1CC1)c1ccc(Cl)c(C(F)(F)F)c1 ZINC000012521433 555993082 /nfs/dbraw/zinc/99/30/82/555993082.db2.gz RVSLHXJSIHYTAX-UHFFFAOYSA-N 0 2 454.879 3.600 50 0 JHAALN Cc1cc(C)n2nc(C(=O)Nc3cc(Cl)ccc3NS(=O)(=O)c3ccccc3F)nc2n1 ZINC000025130938 556180419 /nfs/dbraw/zinc/18/04/19/556180419.db2.gz VIVLGFKDHAEAAB-UHFFFAOYSA-N 0 2 474.905 3.587 50 0 JHAALN COc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc3c(c2)OCO3)cc1 ZINC000017250269 556247889 /nfs/dbraw/zinc/24/78/89/556247889.db2.gz DFLZHENBZIJGNQ-UHFFFAOYSA-N 0 2 450.476 3.912 50 0 aggregator JHAALN CN(Cc1ccc(C(=O)NC2CC2)cc1)C(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1 ZINC000031193384 556394494 /nfs/dbraw/zinc/39/44/94/556394494.db2.gz WEPGZMDYZNTLBQ-UHFFFAOYSA-N 0 2 469.588 3.713 50 0 JHAALN CCCCOc1ccc(-c2nnc(CCC(=O)NCCc3ccccc3OC)c(=O)[nH]2)cc1 ZINC000034763348 569658111 /nfs/dbraw/zinc/65/81/11/569658111.db2.gz IKQRECHWERXHHO-UHFFFAOYSA-N 0 2 450.539 3.723 50 0 JHAALN Cc1ccc(-c2nnc(CCC(=O)N3CCN(c4ccc(F)cc4)CC3)c(=O)[nH]2)cc1Cl ZINC000034767881 569658733 /nfs/dbraw/zinc/65/87/33/569658733.db2.gz FMTFAPBKBOWGBB-UHFFFAOYSA-N 0 2 455.921 3.627 50 0 JHAALN CCc1noc(NC(C)=O)c1-c1ccc(OC)c(S(=O)(=O)Nc2cc(C)ccc2OC)c1 ZINC000065116223 569666370 /nfs/dbraw/zinc/66/63/70/569666370.db2.gz RRNSDNKLZLDPCW-UHFFFAOYSA-N 0 2 459.524 3.989 50 0 JHAALN COc1ccc(C)cc1NS(=O)(=O)c1cc(-c2nnc(C(=O)N3CCCCC3)o2)sc1C ZINC000065116754 569666670 /nfs/dbraw/zinc/66/66/70/569666670.db2.gz WLEVHEHOIBOSKE-UHFFFAOYSA-N 0 2 476.580 3.850 50 0 JHAALN CCC(=O)Nc1ccccc1-c1nnc(S[C@H](CC)C(=O)Nc2ccc3c(c2)OCCO3)[nH]c1=O ZINC000035377982 569685546 /nfs/dbraw/zinc/68/55/46/569685546.db2.gz COCHVWDAJFCWHJ-LJQANCHMSA-N 0 2 495.561 3.873 50 0 JHAALN CCC(=O)Nc1ccccc1-c1nnc(S[C@@H](CC)C(=O)Nc2ccc3c(c2)OCCO3)[nH]c1=O ZINC000035377980 569685570 /nfs/dbraw/zinc/68/55/70/569685570.db2.gz COCHVWDAJFCWHJ-IBGZPJMESA-N 0 2 495.561 3.873 50 0 JHAALN CCC(=O)Nc1ccccc1-c1nnc(S[C@@H](C)C(=O)Nc2cc(OC)cc(OC)c2)[nH]c1=O ZINC000035378023 569685868 /nfs/dbraw/zinc/68/58/68/569685868.db2.gz KRHJLKRGIGKZPR-ZDUSSCGKSA-N 0 2 483.550 3.729 50 0 JHAALN Cc1noc(C)c1C[NH+]1CCN([C@@H](C(=O)[O-])c2c[nH]c3ccc(NC(=O)c4ccccc4)cc32)CC1 ZINC000036360541 569772666 /nfs/dbraw/zinc/77/26/66/569772666.db2.gz SCODVLPBNKOHCO-RUZDIDTESA-N 0 2 487.560 3.969 50 0 JHAALN CCOc1ccc(N2C(=O)[C@@H]3C(C(=O)c4ccccc4)=NN(c4ccccc4OC)C3=C2O)cc1 ZINC000100909657 569775053 /nfs/dbraw/zinc/77/50/53/569775053.db2.gz IQJNBQQCXJXSGV-VWNXMTODSA-N 0 2 469.497 3.711 50 0 JHAALN COc1ccc(NS(=O)(=O)c2cc3c(cc2Br)C[C@H](C)N3C(C)=O)c(OC)c1 ZINC000040450591 569828817 /nfs/dbraw/zinc/82/88/17/569828817.db2.gz LARCTKHFCGZGBI-NSHDSACASA-N 0 2 469.357 3.565 50 0 JHAALN COc1ccc2cc([C@@H]3CC(=O)Oc4ccc(C(=O)c5ccccc5)c(O)c43)c(=O)n(C)c2c1 ZINC000253412686 570097963 /nfs/dbraw/zinc/09/79/63/570097963.db2.gz RSQZSZGXQMCFSG-IBGZPJMESA-N 0 2 455.466 3.925 50 0 biogenic JHAALN COc1cc(NS(=O)(=O)c2ccc(NC(=O)Nc3cccc(Cl)c3)cc2)nc(OC)n1 ZINC000001003809 194001750 /nfs/dbraw/zinc/00/17/50/194001750.db2.gz BKBZRXSPMLJDFI-UHFFFAOYSA-N 0 2 463.903 3.592 50 0 JHAALN COc1ccc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2)c(OC)c1 ZINC000001149360 194049655 /nfs/dbraw/zinc/04/96/55/194049655.db2.gz QHOIPWAJRJVKPA-UHFFFAOYSA-N 0 2 482.967 3.959 50 0 JHAALN CCOc1cc2[nH]c(=S)n(CCCC(=O)NCc3ccc(OC)cc3)c(=O)c2cc1OCC ZINC000003010279 194203879 /nfs/dbraw/zinc/20/38/79/194203879.db2.gz JGANUHROOVWHAX-UHFFFAOYSA-N 0 2 471.579 3.962 50 0 JHAALN CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)COc3ccc(Cl)cc3C)cc2)s1 ZINC000002994378 194197480 /nfs/dbraw/zinc/19/74/80/194197480.db2.gz OTCVQZKWEQWGBL-UHFFFAOYSA-N 0 2 466.972 3.881 50 0 JHAALN CN1C(=O)N[C@H](c2ccc(OC(F)F)cc2)C(=C(O)c2cccs2)[C@]1(O)C(F)(F)F ZINC000003202049 194238533 /nfs/dbraw/zinc/23/85/33/194238533.db2.gz UDYDMJVXEOHVTJ-AHIWAGSCSA-N 0 2 450.385 3.796 50 0 JHAALN Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3cccc(Br)c3)cc2)nc(C)n1 ZINC000003182121 194235621 /nfs/dbraw/zinc/23/56/21/194235621.db2.gz ZCQSZIBPSMKVBD-UHFFFAOYSA-N 0 2 461.341 3.909 50 0 JHAALN O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1cc(=O)c2cc(Cl)ccc2o1 ZINC000003609576 194340678 /nfs/dbraw/zinc/34/06/78/194340678.db2.gz GKZSJLBKTFAGSS-UHFFFAOYSA-N 0 2 461.908 3.956 50 0 JHAALN COc1ccc(NC(=O)c2cc(I)cc(I)c2O)cc1 ZINC000004014016 194369543 /nfs/dbraw/zinc/36/95/43/194369543.db2.gz VHSVVBYZUFKCOP-UHFFFAOYSA-N 0 2 495.054 3.862 50 0 JHAALN Cc1noc(C)c1S(=O)(=O)Nc1ccc(C(=O)N2CCN(c3cc(C)ccc3C)CC2)cc1 ZINC000004001645 194368412 /nfs/dbraw/zinc/36/84/12/194368412.db2.gz VXYQAQZMMNWFLX-UHFFFAOYSA-N 0 2 468.579 3.671 50 0 JHAALN CC(=O)c1ccc(NC(=O)[C@H](C)OC(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)cc1 ZINC000004595849 194392592 /nfs/dbraw/zinc/39/25/92/194392592.db2.gz AQDRRURIFXYFPY-HNNXBMFYSA-N 0 2 472.544 3.936 50 0 JHAALN C[C@@H](NC(=O)c1ccc(NC(=O)C[C@@H]2SC(N3CCCC3)=NC2=O)cc1)c1ccccc1 ZINC000009867977 195004741 /nfs/dbraw/zinc/00/47/41/195004741.db2.gz QJQSSOCLTRBBED-UZLBHIALSA-N 0 2 450.564 3.600 50 0 JHAALN C[C@@H](NC(=O)c1ccc(NC(=O)CC2SC(N3CCCC3)=NC2=O)cc1)c1ccccc1 ZINC000009867977 195004743 /nfs/dbraw/zinc/00/47/43/195004743.db2.gz QJQSSOCLTRBBED-UZLBHIALSA-N 0 2 450.564 3.600 50 0 JHAALN COc1ccc([C@]2(C)NC(=O)N(NC(=O)c3ccc(-c4nc5ccccc5s4)o3)C2=O)cc1 ZINC000009875663 195008328 /nfs/dbraw/zinc/00/83/28/195008328.db2.gz MBQICNLLDBYVPR-QHCPKHFHSA-N 0 2 462.487 3.677 50 0 JHAALN COc1ccccc1NS(=O)(=O)c1cc(C(=O)Nc2ccc(OC)c(OC)c2)ccc1F ZINC000012605631 195051407 /nfs/dbraw/zinc/05/14/07/195051407.db2.gz QGZFUGPYJOBJGZ-UHFFFAOYSA-N 0 2 460.483 3.905 50 0 JHAALN COc1c2c(cc3c1[C@H](c1c(=O)[nH]c(=S)n(-c4c(C)cc(C)cc4C)c1O)N(C)CC3)OCO2 ZINC000020757108 195216286 /nfs/dbraw/zinc/21/62/86/195216286.db2.gz BTQZGEFSBHQAAR-HXUWFJFHSA-N 0 2 481.574 3.841 50 0 biogenic JHAALN CCOc1ccc(OCC)c(NS(=O)(=O)c2c(C)n(C)c(C)c2C(=O)N2CCCCC2)c1 ZINC000021154187 195284342 /nfs/dbraw/zinc/28/43/42/195284342.db2.gz QGECPNGTIWIRII-UHFFFAOYSA-N 0 2 463.600 3.866 50 0 JHAALN COc1cc(NS(=O)(=O)c2ccc(/C=C/c3onc(C)c3NC(C)=O)s2)cc(OC)c1 ZINC000033303173 522753193 /nfs/dbraw/zinc/75/31/93/522753193.db2.gz HUHODPYQEUJQOE-FNORWQNLSA-N 0 2 463.537 3.991 50 0 JHAALN COc1cc(NS(=O)(=O)c2cc(-c3noc(C4CCC4)n3)cs2)cc(OC)c1OC ZINC000065009757 522754271 /nfs/dbraw/zinc/75/42/71/522754271.db2.gz GOPJNISYTAAHHF-UHFFFAOYSA-N 0 2 451.526 3.892 50 0 JHAALN COc1ccc(Br)cc1S(=O)(=O)Nc1ccc2nc([C@H]3CCCO3)[nH]c2c1 ZINC000048312122 523508111 /nfs/dbraw/zinc/50/81/11/523508111.db2.gz DWHCWETZEAQVED-MRXNPFEDSA-N 0 2 452.330 3.986 50 0 JHAALN Cc1cc(C)n(Cc2ccc(-c3nc4c5c(ncn4n3)Oc3n[nH]c(C)c3[C@H]5c3cnn(C)c3)cc2)n1 ZINC000022750487 524536486 /nfs/dbraw/zinc/53/64/86/524536486.db2.gz YALLJCRQWVWVRM-OAQYLSRUSA-N 0 2 492.547 3.704 50 0 JHAALN Cc1cccc(NC(=O)C[NH+]2CCN(c3ccc(NC(=O)Cc4cccs4)c(C(=O)[O-])c3)CC2)c1 ZINC000045967760 524596226 /nfs/dbraw/zinc/59/62/26/524596226.db2.gz GOOPFLLGBNUHJS-UHFFFAOYSA-N 0 2 492.601 3.697 50 0 JHAALN O=C(/C=C/c1ccc(F)cc1)NC(=S)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC000006088988 527610948 /nfs/dbraw/zinc/61/09/48/527610948.db2.gz ALROOFIJOJHJQM-XCVCLJGOSA-N 0 2 462.553 3.609 50 0 JHAALN CCOC(=O)c1ccc(NC(=S)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)cc1 ZINC000002195053 554088688 /nfs/dbraw/zinc/08/86/88/554088688.db2.gz SZTMTWQHRYUGOH-UHFFFAOYSA-N 0 2 462.578 3.930 50 0 JHAALN Cc1cc(C)nc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccc4ccccc4c3)cc2)n1 ZINC000002812960 554361214 /nfs/dbraw/zinc/36/12/14/554361214.db2.gz HJLVBPYNDUIVPO-UHFFFAOYSA-N 0 2 468.560 3.848 50 0 JHAALN COC(=O)c1ccc2c(c1)[nH]c(=S)n(Cc1ccc(C(=O)NC3CCCCCC3)cc1)c2=O ZINC000002973511 554414462 /nfs/dbraw/zinc/41/44/62/554414462.db2.gz YTEWOYCESUJYGC-UHFFFAOYSA-N 0 2 465.575 3.973 50 0 JHAALN C[C@H](OC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1)C(=O)N1CCc2ccccc2C1 ZINC000006144139 554510056 /nfs/dbraw/zinc/51/00/56/554510056.db2.gz HYZADSHWHZKCJK-INIZCTEOSA-N 0 2 470.572 3.679 50 0 JHAALN O=C(C[C@@H]1SC(N2CCCC2)=NC1=O)Nc1ccc(C(=O)Nc2nc3c(s2)CCCC3)cc1 ZINC000009417090 555184569 /nfs/dbraw/zinc/18/45/69/555184569.db2.gz VDNHMYPBEXQZMG-SFHVURJKSA-N 0 2 483.619 3.697 50 0 JHAALN O=C(CC1SC(N2CCCC2)=NC1=O)Nc1ccc(C(=O)Nc2nc3c(s2)CCCC3)cc1 ZINC000009417090 555184571 /nfs/dbraw/zinc/18/45/71/555184571.db2.gz VDNHMYPBEXQZMG-SFHVURJKSA-N 0 2 483.619 3.697 50 0 JHAALN Cc1cccc(C)c1NC(=O)CNC(=O)c1cc(Br)cc(Br)c1O ZINC000009465289 555239238 /nfs/dbraw/zinc/23/92/38/555239238.db2.gz KMISTLWJSNSORW-UHFFFAOYSA-N 0 2 456.134 3.903 50 0 JHAALN COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NS(=O)(=O)c1ccccc1Cl ZINC000009467540 555244840 /nfs/dbraw/zinc/24/48/40/555244840.db2.gz POZTZQMSTIWAQQ-UHFFFAOYSA-N 0 2 458.989 3.714 50 0 JHAALN COC(=O)c1cc(CN(C)c2nc3ccccc3nc2NS(=O)(=O)c2ccccc2)oc1C ZINC000009468103 555246981 /nfs/dbraw/zinc/24/69/81/555246981.db2.gz AQDZNTFJZKAHQH-UHFFFAOYSA-N 0 2 466.519 3.755 50 0 JHAALN CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=O)CCSc4ccc(C)cc4)CC3)cc21 ZINC000009469690 555252576 /nfs/dbraw/zinc/25/25/76/555252576.db2.gz OYOWKMSZNBHGNV-UHFFFAOYSA-N 0 2 497.592 3.998 50 0 JHAALN C[C@@H](NC(=O)c1cccc(NC(=O)C[C@H]2SC(N3CCCCC3)=NC2=O)c1)c1ccccc1 ZINC000009640541 555350699 /nfs/dbraw/zinc/35/06/99/555350699.db2.gz CRKICZOLWZGARQ-DYESRHJHSA-N 0 2 464.591 3.990 50 0 JHAALN C[C@@H](NC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1)c1ccccc1 ZINC000009640541 555350702 /nfs/dbraw/zinc/35/07/02/555350702.db2.gz CRKICZOLWZGARQ-DYESRHJHSA-N 0 2 464.591 3.990 50 0 JHAALN CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=O)c4cccc5ccccc54)CC3)cc21 ZINC000013178935 555369206 /nfs/dbraw/zinc/36/92/06/555369206.db2.gz GBHMWWQOMDDZCJ-UHFFFAOYSA-N 0 2 473.504 3.974 50 0 JHAALN COc1cccc(NS(=O)(=O)c2ccc3[nH]cc(C(=O)NCc4ccc(C)cc4)c(=O)c3c2)c1 ZINC000009680002 555406908 /nfs/dbraw/zinc/40/69/08/555406908.db2.gz PYPNHKHIEMRCEJ-UHFFFAOYSA-N 0 2 477.542 3.576 50 0 JHAALN 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ZINC000010287872 555673842 /nfs/dbraw/zinc/67/38/42/555673842.db2.gz GZBIVDRLOSEIAK-FUHWJXTLSA-N 0 2 496.555 3.914 50 0 JHAALN O=C(CC1SC(N2CCCCC2)=NC1=O)Nc1cccc(C(=O)N2CCC[C@H](C(F)(F)F)C2)c1 ZINC000010287872 555673845 /nfs/dbraw/zinc/67/38/45/555673845.db2.gz GZBIVDRLOSEIAK-FUHWJXTLSA-N 0 2 496.555 3.914 50 0 JHAALN O=S(=O)(Nc1cccc(-c2ccc3nnc(-c4cccnc4)n3n2)c1)c1ccc(F)cc1F ZINC000014058214 555675319 /nfs/dbraw/zinc/67/53/19/555675319.db2.gz GHPNBHQSHBFOSE-UHFFFAOYSA-N 0 2 464.457 3.932 50 0 JHAALN C[C@@H](OC(=O)c1ccccc1NS(=O)(=O)c1cccs1)C(=O)Nc1ccc(N(C)C)cc1 ZINC000010923439 555747693 /nfs/dbraw/zinc/74/76/93/555747693.db2.gz SLDVBYJPYFSZGU-OAHLLOKOSA-N 0 2 473.576 3.799 50 0 JHAALN O=S(=O)(Nc1ccc2c(c1)CCCN2S(=O)(=O)c1ccccc1)c1cc(F)ccc1F ZINC000012180418 555934668 /nfs/dbraw/zinc/93/46/68/555934668.db2.gz VMOSYPGQHBFVPJ-UHFFFAOYSA-N 0 2 464.515 3.907 50 0 JHAALN O=C([N-]C(=O)c1ccccc1F)OCC[NH+]1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 ZINC000012375336 555962251 /nfs/dbraw/zinc/96/22/51/555962251.db2.gz OOZIEXOXMCEBRS-UHFFFAOYSA-N 0 2 474.842 3.582 50 0 JHAALN COc1ccc([C@H](c2sc3nc(C)nn3c2[O-])N2CC[NH+](Cc3ccccc3)CC2)cc1OC ZINC000022875353 555963253 /nfs/dbraw/zinc/96/32/53/555963253.db2.gz CBOKKGOQVGRUGH-JOCHJYFZSA-N 0 2 479.606 3.729 50 0 JHAALN CCCCn1c(=O)c(C2=NN(C(=O)CC)[C@@H](c3ccc(OC)c(OC)c3OC)C2)c(O)[nH]c1=S ZINC000015834906 556019951 /nfs/dbraw/zinc/01/99/51/556019951.db2.gz HCPKWHPINOAGLO-OAHLLOKOSA-N 0 2 490.582 3.525 50 0 JHAALN CCCCn1c(O)c(C2=NN(C(=O)CC)[C@@H](c3ccc(OC)c(OC)c3OC)C2)c(=O)[nH]c1=S ZINC000015834906 556019954 /nfs/dbraw/zinc/01/99/54/556019954.db2.gz HCPKWHPINOAGLO-OAHLLOKOSA-N 0 2 490.582 3.525 50 0 JHAALN COC(=O)C[C@@H](NC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1)c1cccs1 ZINC000025086863 556179062 /nfs/dbraw/zinc/17/90/62/556179062.db2.gz TWNDXNSSFBSNLQ-OAHLLOKOSA-N 0 2 450.563 3.645 50 0 JHAALN CN(Cc1ccc(F)cc1)C(=O)c1ccc(NC(=O)C[C@@H]2SC(N3CCCCC3)=NC2=O)cc1 ZINC000032727338 556476511 /nfs/dbraw/zinc/47/65/11/556476511.db2.gz ZDLUURSXCCQVAV-NRFANRHFSA-N 0 2 482.581 3.910 50 0 JHAALN CN(Cc1ccc(F)cc1)C(=O)c1ccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)cc1 ZINC000032727338 556476512 /nfs/dbraw/zinc/47/65/12/556476512.db2.gz ZDLUURSXCCQVAV-NRFANRHFSA-N 0 2 482.581 3.910 50 0 JHAALN Cc1cccc(NC(=O)C[NH+]2CCN(c3ccc(C(=O)[O-])cc3NC(=O)c3ccccc3)CC2)c1 ZINC000032947025 556562243 /nfs/dbraw/zinc/56/22/43/556562243.db2.gz YNAVQYAWFNOCSV-UHFFFAOYSA-N 0 2 472.545 3.706 50 0 JHAALN CCCCC(=O)Nc1ccc(N2CC[NH+](CC(=O)Nc3ccc(C)cc3)CC2)cc1C(=O)[O-] ZINC000064589755 569621231 /nfs/dbraw/zinc/62/12/31/569621231.db2.gz ZTZOTMVSNUVRPP-UHFFFAOYSA-N 0 2 452.555 3.583 50 0 JHAALN O=C(CCc1nnc(-c2ccc(OCc3cccc(F)c3)cc2)[nH]c1=O)NCc1ccccn1 ZINC000034763156 569658083 /nfs/dbraw/zinc/65/80/83/569658083.db2.gz XIARBKBNFROYND-UHFFFAOYSA-N 0 2 459.481 3.606 50 0 JHAALN COc1cc(OC)cc(-c2nnc(CCC(=O)NCc3cccc(C(F)(F)F)c3)c(=O)[nH]2)c1 ZINC000034768196 569658876 /nfs/dbraw/zinc/65/88/76/569658876.db2.gz KFLJMNLNOWOEEO-UHFFFAOYSA-N 0 2 462.428 3.529 50 0 JHAALN Cc1c(Cl)cccc1NS(=O)(=O)c1cc(-c2noc(C(=O)N3CCCC3)n2)cs1 ZINC000065097402 569661209 /nfs/dbraw/zinc/66/12/09/569661209.db2.gz ZKASQSGSIVUYFL-UHFFFAOYSA-N 0 2 452.945 3.797 50 0 JHAALN O=C(c1nnc(-c2csc(S(=O)(=O)Nc3cccc(Cl)c3)c2)o1)N1CCCCC1 ZINC000065098908 569662031 /nfs/dbraw/zinc/66/20/31/569662031.db2.gz MSCXHKYVRRYUSF-UHFFFAOYSA-N 0 2 452.945 3.878 50 0 JHAALN CCOC(=O)c1ccc(NS(=O)(=O)c2cc(-c3c(CC)noc3NC(C)=O)ccc2OC)cc1 ZINC000065116170 569666089 /nfs/dbraw/zinc/66/60/89/569666089.db2.gz TYGOEVXKFGHELD-UHFFFAOYSA-N 0 2 487.534 3.849 50 0 JHAALN Cc1ccc(-c2nsc(NS(=O)(=O)c3c(C)cc(C)c(NS(C)(=O)=O)c3C)n2)s1 ZINC000065535774 569675788 /nfs/dbraw/zinc/67/57/88/569675788.db2.gz TZYZAWQLOJKADW-UHFFFAOYSA-N 0 2 472.639 3.673 50 0 JHAALN O=C(C[C@H](c1ccncc1)c1c(O)cc(=O)c2c(O)cc(-c3ccccc3)oc1-2)N1CCOCC1 ZINC000096115195 569734235 /nfs/dbraw/zinc/73/42/35/569734235.db2.gz RLYAVTMMLJUKTQ-LJQANCHMSA-N 0 2 472.497 3.647 50 0 biogenic JHAALN COc1ccccc1N1CCN(C(=O)Cc2c(C)[nH]n(-c3nc(-c4ccccc4)cs3)c2=O)CC1 ZINC000101831117 569805560 /nfs/dbraw/zinc/80/55/60/569805560.db2.gz FMDMGDOVGDOSRB-UHFFFAOYSA-N 0 2 489.601 3.910 50 0 JHAALN O=c1c(=Cc2cc(Br)c(O)c(Br)c2)sc2nc3ccccc3n12 ZINC000252675039 570093221 /nfs/dbraw/zinc/09/32/21/570093221.db2.gz SSOADXHIJKEGBK-UHFFFAOYSA-N 0 2 452.127 3.688 50 0 JHAALN Cc1cc(NS(=O)(=O)c2ccc(NC(=O)[C@@H](C)Oc3cccc(C)c3C)cc2)nc(C)n1 ZINC000001125526 194035856 /nfs/dbraw/zinc/03/58/56/194035856.db2.gz ZRXDAIGLNKNDIN-QGZVFWFLSA-N 0 2 454.552 3.917 50 0 JHAALN O=C(O)c1cn(C2CC2)c2cc(N3CCN(C(=O)c4cccc(Cl)c4)CC3)c(F)cc2c1=O ZINC000001279542 194081409 /nfs/dbraw/zinc/08/14/09/194081409.db2.gz GRTDJYJCGBMEGP-UHFFFAOYSA-N 0 2 469.900 3.790 50 0 JHAALN COc1cc(S(=O)(=O)Nc2ccccc2C)c(OC)cc1S(=O)(=O)Nc1ccccc1C ZINC000001440293 194120809 /nfs/dbraw/zinc/12/08/09/194120809.db2.gz NECDVFQFFCFICN-UHFFFAOYSA-N 0 2 476.576 3.922 50 0 JHAALN Cc1ccc(CN(C)C(=O)c2ccc(NC(=O)C[C@H]3SC(N4CCCCC4)=NC3=O)cc2)o1 ZINC000009953341 195035190 /nfs/dbraw/zinc/03/51/90/195035190.db2.gz YMXHBPQWJACWRA-HXUWFJFHSA-N 0 2 468.579 3.673 50 0 JHAALN Cc1ccc(CN(C)C(=O)c2ccc(NC(=O)CC3SC(N4CCCCC4)=NC3=O)cc2)o1 ZINC000009953341 195035193 /nfs/dbraw/zinc/03/51/93/195035193.db2.gz YMXHBPQWJACWRA-HXUWFJFHSA-N 0 2 468.579 3.673 50 0 JHAALN COC(=O)c1sccc1NS(=O)(=O)c1cc(Br)ccc1Br ZINC000012525833 522449848 /nfs/dbraw/zinc/44/98/48/522449848.db2.gz TYMOVYOXEYUCMJ-UHFFFAOYSA-N 0 2 455.149 3.861 50 0 JHAALN COC(=O)[C@@H](C)N1C(=O)S/C(=C/c2cc(Br)c(O)c(Br)c2)C1=O ZINC000009262842 523529431 /nfs/dbraw/zinc/52/94/31/523529431.db2.gz TXKDUIWZHDVJMV-XREMMQICSA-N 0 2 465.119 3.515 50 0 JHAALN COc1ccc(NS(=O)(=O)c2c(C)nn(-c3ccc(-c4ccccc4)nn3)c2C)c(OC)c1 ZINC000033307958 524682574 /nfs/dbraw/zinc/68/25/74/524682574.db2.gz LOHNOSMKGYLZFB-UHFFFAOYSA-N 0 2 465.535 3.764 50 0 JHAALN O=c1[nH]c2ccc(Nc3nc4ccccc4nc3NS(=O)(=O)c3ccc(Cl)cc3)cc2[nH]1 ZINC000002295345 527442591 /nfs/dbraw/zinc/44/25/91/527442591.db2.gz LUGQWQBLRXPSJD-UHFFFAOYSA-N 0 2 466.910 3.997 50 0 JHAALN Cc1cc(NS(=O)(=O)c2ccc(NC(=O)[C@@H](C)Oc3ccc4c(C)cc(=O)oc4c3)cc2)no1 ZINC000000935685 553873663 /nfs/dbraw/zinc/87/36/63/553873663.db2.gz DUBIEZHYNDNTFM-OAHLLOKOSA-N 0 2 483.502 3.605 50 0 JHAALN CCOC(=O)c1ccc(-c2coc3cc(OC(=O)[C@H](C)NC(=O)OC(C)(C)C)cc(O)c3c2=O)o1 ZINC000002115013 554053123 /nfs/dbraw/zinc/05/31/23/554053123.db2.gz UUTINYRUOWDTQH-LBPRGKRZSA-N 0 2 487.461 3.754 50 0 JHAALN CCOC(=O)c1ccc(-c2coc3cc(OC(=O)[C@H](C)NC(=O)OC(C)(C)C)cc(=O)c-3c2O)o1 ZINC000002115013 554053126 /nfs/dbraw/zinc/05/31/26/554053126.db2.gz UUTINYRUOWDTQH-LBPRGKRZSA-N 0 2 487.461 3.754 50 0 JHAALN COC(=O)c1c(C)nc(C)c(C(=O)OC)c1-c1csc(S(=O)(=O)Nc2ccc(OC)cc2)c1 ZINC000002153018 554071032 /nfs/dbraw/zinc/07/10/32/554071032.db2.gz GHOMBNNZMFSOOY-UHFFFAOYSA-N 0 2 490.559 3.810 50 0 JHAALN CC(=O)Nc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc3c(c2)OCCO3)cc1 ZINC000002272003 554127188 /nfs/dbraw/zinc/12/71/88/554127188.db2.gz HQFJTRFBFHFHNZ-UHFFFAOYSA-N 0 2 491.529 3.904 50 0 JHAALN CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=S)Nc4ccc(C)cc4)CC3)cc21 ZINC000002330137 554151153 /nfs/dbraw/zinc/15/11/53/554151153.db2.gz SUOCGQBILNYESF-UHFFFAOYSA-N 0 2 468.554 3.686 50 0 JHAALN O=S(=O)(Nc1ncn(Cc2ccc(F)cc2Cl)n1)c1ccc(Br)s1 ZINC000002776732 554340076 /nfs/dbraw/zinc/34/00/76/554340076.db2.gz QQSHZXRFNPTIRX-UHFFFAOYSA-N 0 2 451.730 3.744 50 0 JHAALN CCOc1ccc(Br)cc1S(=O)(=O)Nc1ccc(C(=O)c2nccn2C)cc1 ZINC000009467747 555245575 /nfs/dbraw/zinc/24/55/75/555245575.db2.gz PLPPXQXMZQMEDD-UHFFFAOYSA-N 0 2 464.341 3.613 50 0 JHAALN O=c1nc(CN(Cc2ccccc2)S(=O)(=O)c2ccc3c(c2)OCCCO3)[nH]c2ccsc21 ZINC000009501873 555286347 /nfs/dbraw/zinc/28/63/47/555286347.db2.gz HJRKFSIPFRUFEN-UHFFFAOYSA-N 0 2 483.571 3.537 50 0 JHAALN CCc1ccc(NC(=O)c2ccc(NC(=O)C[C@H]3SC(N4CCCC4)=NC3=O)cc2)cc1 ZINC000009512897 555303140 /nfs/dbraw/zinc/30/31/40/555303140.db2.gz UGBSCRAZIJSMGM-HXUWFJFHSA-N 0 2 450.564 3.924 50 0 JHAALN CCc1ccc(NC(=O)c2ccc(NC(=O)CC3SC(N4CCCC4)=NC3=O)cc2)cc1 ZINC000009512897 555303143 /nfs/dbraw/zinc/30/31/43/555303143.db2.gz UGBSCRAZIJSMGM-HXUWFJFHSA-N 0 2 450.564 3.924 50 0 JHAALN COC(=O)c1sc2cccc(F)c2c1S(=O)(=O)Nc1cc(OC)c(OC)c(OC)c1 ZINC000009646445 555359754 /nfs/dbraw/zinc/35/97/54/555359754.db2.gz GZKNWKLFXWAJSS-UHFFFAOYSA-N 0 2 455.485 3.654 50 0 JHAALN CCN(CC)S(=O)(=O)c1ccc(OC)c(NS(=O)(=O)c2cccc(Cl)c2Cl)c1 ZINC000009715154 555446875 /nfs/dbraw/zinc/44/68/75/555446875.db2.gz UKXWWSKNDDGRNL-UHFFFAOYSA-N 0 2 467.396 3.833 50 0 JHAALN CCN(CC)C1=NC(=O)[C@@H](CC(=O)Nc2cccc(C(=O)Nc3ccc(F)c(F)c3)c2)S1 ZINC000009856032 555556423 /nfs/dbraw/zinc/55/64/23/555556423.db2.gz YKSIUDFOHKOOAV-GOSISDBHSA-N 0 2 460.506 3.886 50 0 JHAALN CCN(CC)C1=NC(=O)C(CC(=O)Nc2cccc(C(=O)Nc3ccc(F)c(F)c3)c2)S1 ZINC000009856032 555556424 /nfs/dbraw/zinc/55/64/24/555556424.db2.gz YKSIUDFOHKOOAV-GOSISDBHSA-N 0 2 460.506 3.886 50 0 JHAALN COc1ccc2nc(NS(=O)(=O)c3ccccc3)c(Nc3ccc4c(c3)OCO4)nc2c1 ZINC000009858038 555559397 /nfs/dbraw/zinc/55/93/97/555559397.db2.gz VXCFFSPLNIYSRX-UHFFFAOYSA-N 0 2 450.476 3.912 50 0 JHAALN Cc1ccc(-c2nc(S(=O)(=O)c3ccccc3)c(SCC(=O)NC[C@H]3CCCO3)[nH]2)cc1 ZINC000011695910 555803050 /nfs/dbraw/zinc/80/30/50/555803050.db2.gz ONZTVBPBZMSVJC-GOSISDBHSA-N 0 2 471.604 3.605 50 0 JHAALN Cc1ccc(-c2nc(SCC(=O)NC[C@H]3CCCO3)c(S(=O)(=O)c3ccccc3)[nH]2)cc1 ZINC000011695910 555803052 /nfs/dbraw/zinc/80/30/52/555803052.db2.gz ONZTVBPBZMSVJC-GOSISDBHSA-N 0 2 471.604 3.605 50 0 JHAALN Cc1[nH+]c2ccccc2n1CCNC(=O)c1ccccc1[N-]S(=O)(=O)c1cc(F)ccc1F ZINC000012781340 556111964 /nfs/dbraw/zinc/11/19/64/556111964.db2.gz VAQOQIFPHMUXDR-UHFFFAOYSA-N 0 2 470.501 3.854 50 0 JHAALN Cc1n[nH]c(C)c1S(=O)(=O)Nc1ccc(C)c(S(=O)(=O)Nc2ccc(Cl)cc2)c1 ZINC000024101179 556121591 /nfs/dbraw/zinc/12/15/91/556121591.db2.gz RRFHPISZUCVSRJ-UHFFFAOYSA-N 0 2 454.961 3.590 50 0 JHAALN O=C(C[C@H]1SC(N2CCCC2)=NC1=O)Nc1ccc(C(=O)N2CCC[C@H](C(F)(F)F)C2)cc1 ZINC000024750499 556148946 /nfs/dbraw/zinc/14/89/46/556148946.db2.gz RMBWODXMDOWBBB-DOTOQJQBSA-N 0 2 482.528 3.524 50 0 JHAALN O=C(CC1SC(N2CCCC2)=NC1=O)Nc1ccc(C(=O)N2CCC[C@H](C(F)(F)F)C2)cc1 ZINC000024750499 556148947 /nfs/dbraw/zinc/14/89/47/556148947.db2.gz RMBWODXMDOWBBB-DOTOQJQBSA-N 0 2 482.528 3.524 50 0 JHAALN O=C(C[C@@H]1SC(N2CCCCC2)=NC1=O)Nc1cccc(C(=O)NCCc2ccc(F)cc2)c1 ZINC000016640333 556149640 /nfs/dbraw/zinc/14/96/40/556149640.db2.gz RXKKFWVUXLPBDM-NRFANRHFSA-N 0 2 482.581 3.611 50 0 JHAALN O=C(CC1SC(N2CCCCC2)=NC1=O)Nc1cccc(C(=O)NCCc2ccc(F)cc2)c1 ZINC000016640333 556149644 /nfs/dbraw/zinc/14/96/44/556149644.db2.gz RXKKFWVUXLPBDM-NRFANRHFSA-N 0 2 482.581 3.611 50 0 JHAALN COc1cc(CNC(C)=C2C(=O)NC(=O)N(c3cc(Cl)ccc3Cl)C2=O)cc(OC)c1OC ZINC000025179005 556202704 /nfs/dbraw/zinc/20/27/04/556202704.db2.gz DTYVWQQLHYBCPM-WOJGMQOQSA-N 0 2 494.331 3.666 50 0 JHAALN O=C(C[C@@H]1SC(N2CCCCC2)=NC1=O)Nc1ccc(C(=O)NCCc2ccc(F)cc2)cc1 ZINC000032727059 556476358 /nfs/dbraw/zinc/47/63/58/556476358.db2.gz BNGSVQUDLUIISE-NRFANRHFSA-N 0 2 482.581 3.611 50 0 JHAALN O=C(CC1SC(N2CCCCC2)=NC1=O)Nc1ccc(C(=O)NCCc2ccc(F)cc2)cc1 ZINC000032727059 556476361 /nfs/dbraw/zinc/47/63/61/556476361.db2.gz BNGSVQUDLUIISE-NRFANRHFSA-N 0 2 482.581 3.611 50 0 JHAALN Cc1cccc(C)c1NC(=O)C[NH+]1CCN(c2ccc(NC(=O)CC(C)C)c(C(=O)[O-])c2)CC1 ZINC000064589834 569621187 /nfs/dbraw/zinc/62/11/87/569621187.db2.gz JYBMWAMMQYMRPF-UHFFFAOYSA-N 0 2 466.582 3.747 50 0 JHAALN CC(=O)Nc1c(C)cc(C)cc1-c1nnc(SCC(=O)Nc2ccc(F)cc2F)[nH]c1=O ZINC000064774461 569626384 /nfs/dbraw/zinc/62/63/84/569626384.db2.gz QGHKUDZJLGCDBA-UHFFFAOYSA-N 0 2 459.478 3.828 50 0 JHAALN CCOCCOc1ccc(-c2nnc(CCC(=O)NCc3cccc(C(F)(F)F)c3)c(=O)[nH]2)cc1 ZINC000034763506 569658101 /nfs/dbraw/zinc/65/81/01/569658101.db2.gz ZPTHZAYTNDNFCO-UHFFFAOYSA-N 0 2 490.482 3.927 50 0 JHAALN COc1ccc(-c2nnc(CCC(=O)NCc3cccc(C(F)(F)F)c3)c(=O)[nH]2)cc1OC ZINC000034766114 569658398 /nfs/dbraw/zinc/65/83/98/569658398.db2.gz LJTRQYMJFWQDEJ-UHFFFAOYSA-N 0 2 462.428 3.529 50 0 JHAALN O=C(c1nnc(-c2csc(S(=O)(=O)Nc3ccc(Cl)cc3)c2)o1)N1CCCCC1 ZINC000065098909 569661921 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CCOc1ccccc1NS(=O)(=O)c1cc(-c2nc(C)cs2)n(CC(=O)N2CCCC2)c1 ZINC000033307570 521554273 /nfs/dbraw/zinc/55/42/73/521554273.db2.gz OJQKOUMDSKBSNB-UHFFFAOYSA-N 0 2 474.608 3.742 50 0 JHAALN COc1ccc(-c2nc3c(s2)C[N@@H+]([C@@H](C(=O)[O-])c2c[nH]c4cc(CO)ccc42)CC3)cc1OC ZINC000036359981 523226627 /nfs/dbraw/zinc/22/66/27/523226627.db2.gz GXPKVJBLFRFOAJ-HSZRJFAPSA-N 0 2 479.558 3.985 50 0 JHAALN COc1ccc(-c2nc3c(s2)C[N@H+]([C@@H](C(=O)[O-])c2c[nH]c4cc(CO)ccc42)CC3)cc1OC ZINC000036359981 523226634 /nfs/dbraw/zinc/22/66/34/523226634.db2.gz GXPKVJBLFRFOAJ-HSZRJFAPSA-N 0 2 479.558 3.985 50 0 JHAALN COC(=O)[C@H](C)N1C(=O)S/C(=C/c2cc(Br)c(O)c(Br)c2)C1=O ZINC000009262838 523879442 /nfs/dbraw/zinc/87/94/42/523879442.db2.gz TXKDUIWZHDVJMV-UEEORIODSA-N 0 2 465.119 3.515 50 0 JHAALN Cc1cc(C)cc(S(=O)(=O)Nc2ccc(N3CCN(c4cccc[nH+]4)CC3)c(C(=O)[O-])c2)c1 ZINC000033253043 524457421 /nfs/dbraw/zinc/45/74/21/524457421.db2.gz KGQWKYULRPXGBZ-UHFFFAOYSA-N 0 2 466.563 3.524 50 0 JHAALN 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O=S(=O)(Nc1ccccc1S(=O)(=O)N1CCCC1)c1ccc(Cl)c(C(F)(F)F)c1 ZINC000012526029 527256110 /nfs/dbraw/zinc/25/61/10/527256110.db2.gz RXJWHHSZTZNQNQ-UHFFFAOYSA-N 0 2 468.906 3.944 50 0 JHAALN O=C(NC(=O)c1ccc(F)cc1)OCCN1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 ZINC000012429017 527458697 /nfs/dbraw/zinc/45/86/97/527458697.db2.gz VWBMDHBQIIIUOO-UHFFFAOYSA-N 0 2 474.842 3.582 50 0 JHAALN CCC[NH+]1CCN(c2cc(C(=O)[O-])c3cc(NS(=O)(=O)c4cc(F)ccc4F)ccc3n2)CC1 ZINC000096493317 534930736 /nfs/dbraw/zinc/93/07/36/534930736.db2.gz IHNQVQDDPUBUQF-UHFFFAOYSA-N 0 2 490.532 3.544 50 0 JHAALN O=C(CSc1nc2ccccc2o1)Nc1ccc(S(=O)(=O)Nc2ccc(Cl)nn2)cc1 ZINC000002481740 554226051 /nfs/dbraw/zinc/22/60/51/554226051.db2.gz YFFWLMZDHXOSMS-UHFFFAOYSA-N 0 2 475.939 3.803 50 0 JHAALN O=C(NCc1ccc2c(c1)OCO2)C1CCC(Cn2c(=O)c3sccc3[nH]c2=S)CC1 ZINC000002925588 554411002 /nfs/dbraw/zinc/41/10/02/554411002.db2.gz HBXYWVSWVXAADR-UHFFFAOYSA-N 0 2 457.577 3.972 50 0 JHAALN COc1ccc(CCNC(=O)CCCCCn2c(=O)c3cc4c(cc3[nH]c2=S)OCO4)cc1OC ZINC000002974406 554414969 /nfs/dbraw/zinc/41/49/69/554414969.db2.gz CRHSEHPSLPHNIQ-UHFFFAOYSA-N 0 2 499.589 3.724 50 0 JHAALN O=C(NCc1ccc(F)cc1)c1ccc2c(c1)[nH]c(=S)n(Cc1ccc3c(c1)OCO3)c2=O ZINC000003051912 554424530 /nfs/dbraw/zinc/42/45/30/554424530.db2.gz VATCQRUFWZBGSG-UHFFFAOYSA-N 0 2 463.490 3.531 50 0 JHAALN C[C@@H](OC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1)C(=O)Nc1ccc2c(c1)OCCO2 ZINC000006144326 554510087 /nfs/dbraw/zinc/51/00/87/554510087.db2.gz QGWDENOUHNBTEU-CQSZACIVSA-N 0 2 488.543 3.504 50 0 JHAALN C[C@H](OC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1)C(=O)Nc1ccc2c(c1)OCCO2 ZINC000006144325 554510111 /nfs/dbraw/zinc/51/01/11/554510111.db2.gz QGWDENOUHNBTEU-AWEZNQCLSA-N 0 2 488.543 3.504 50 0 JHAALN O=C(C[C@H]1SC(N2CCCCC2)=NC1=O)Nc1cccc(C(=O)N[C@H]2CCc3ccccc32)c1 ZINC000009050636 554871959 /nfs/dbraw/zinc/87/19/59/554871959.db2.gz DSVNFXZNGBKSLI-FCHUYYIVSA-N 0 2 476.602 3.916 50 0 JHAALN O=C(CC1SC(N2CCCCC2)=NC1=O)Nc1cccc(C(=O)N[C@H]2CCc3ccccc32)c1 ZINC000009050636 554871963 /nfs/dbraw/zinc/87/19/63/554871963.db2.gz DSVNFXZNGBKSLI-FCHUYYIVSA-N 0 2 476.602 3.916 50 0 JHAALN CCOC(=O)[C@H]1CCCN(C(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccccc3OC)c2)C1 ZINC000009096895 554895571 /nfs/dbraw/zinc/89/55/71/554895571.db2.gz NTWWYWUZSRVJSN-INIZCTEOSA-N 0 2 480.970 3.565 50 0 JHAALN O=S(=O)(Nc1nc2ccccc2nc1N1CCN(c2ccccc2)CC1)c1ccc(F)cc1 ZINC000009109771 554898048 /nfs/dbraw/zinc/89/80/48/554898048.db2.gz NRRPPSBCSIDHNN-UHFFFAOYSA-N 0 2 463.538 3.896 50 0 JHAALN Cc1nc2cc(NC(=O)c3ccc(NC(=O)C[C@@H]4SC(N5CCCC5)=NC4=O)cc3)ccc2o1 ZINC000009412592 555179366 /nfs/dbraw/zinc/17/93/66/555179366.db2.gz VDUIIZNFGBXELV-FQEVSTJZSA-N 0 2 477.546 3.811 50 0 JHAALN Cc1nc2cc(NC(=O)c3ccc(NC(=O)CC4SC(N5CCCC5)=NC4=O)cc3)ccc2o1 ZINC000009412592 555179367 /nfs/dbraw/zinc/17/93/67/555179367.db2.gz VDUIIZNFGBXELV-FQEVSTJZSA-N 0 2 477.546 3.811 50 0 JHAALN CCN(CC)C1=NC(=O)[C@@H](CC(=O)Nc2cccc(C(=O)Nc3nc4c(s3)CCCC4)c2)S1 ZINC000009536998 555330625 /nfs/dbraw/zinc/33/06/25/555330625.db2.gz 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ZINC000024750438 556149084 /nfs/dbraw/zinc/14/90/84/556149084.db2.gz KULSISJXRSASTJ-HXUWFJFHSA-N 0 2 468.554 3.520 50 0 JHAALN COC(=O)c1ccc2c(c1)[nH]c(=S)n(Cc1ccc(C(=O)NCc3ccc(F)cc3)cc1)c2=O ZINC000016840709 556163374 /nfs/dbraw/zinc/16/33/74/556163374.db2.gz NUMLGAXNABPPJV-UHFFFAOYSA-N 0 2 477.517 3.963 50 0 JHAALN Cc1ccc(/C=C/C(=O)NC(=S)N(C)c2ccc(S(=O)(=O)Nc3nccs3)cc2)cc1 ZINC000018191342 556301257 /nfs/dbraw/zinc/30/12/57/556301257.db2.gz UELGIMCLRSNGIF-KPKJPENVSA-N 0 2 472.617 3.803 50 0 JHAALN Cc1ccc(NS(=O)(=O)c2c(Cl)cc(Cl)cc2Cl)cc1S(=O)(=O)N1CCOCC1 ZINC000032926336 556543731 /nfs/dbraw/zinc/54/37/31/556543731.db2.gz MGTYKVLSEUQOFA-UHFFFAOYSA-N 0 2 499.825 3.777 50 0 JHAALN O=C(NC(=S)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1cccc(Cl)c1 ZINC000008722831 569599076 /nfs/dbraw/zinc/59/90/76/569599076.db2.gz IRSUQNSVSGICNI-UHFFFAOYSA-N 0 2 452.970 3.724 50 0 JHAALN Cc1ccccc1S(=O)(=O)Nc1cc(C(=O)[O-])ccc1N1CC[NH+](Cc2ccccc2F)CC1 ZINC000032962016 569602727 /nfs/dbraw/zinc/60/27/27/569602727.db2.gz 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0 JHAALN O=C(NCc1ccc2c(c1)OCO2)c1ccc(Cn2c(=O)c3sccc3[nH]c2=S)cc1 ZINC000102750645 569820922 /nfs/dbraw/zinc/82/09/22/569820922.db2.gz KEXUOVNSNUAMEB-UHFFFAOYSA-N 0 2 451.529 3.828 50 0 JHAALN CCC(=O)N1CCc2cc(Br)c(S(=O)(=O)Nc3cc(OC)ccc3OC)cc21 ZINC000040450296 569828392 /nfs/dbraw/zinc/82/83/92/569828392.db2.gz PHCQJOVFLIHMQW-UHFFFAOYSA-N 0 2 469.357 3.566 50 0 JHAALN CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)/C=C\c3ccc(OC)cc3OC)cc2)s1 ZINC000210500773 569876030 /nfs/dbraw/zinc/87/60/30/569876030.db2.gz PTUUPEUFXXCSSM-SDQBBNPISA-N 0 2 474.564 3.570 50 0 JHAALN Cc1cc(C)nc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccc(C)c(Cl)c3)cc2)n1 ZINC000001033584 194006531 /nfs/dbraw/zinc/00/65/31/194006531.db2.gz UGLDJQSFFVTGER-UHFFFAOYSA-N 0 2 466.972 3.657 50 0 JHAALN CCCCOc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3cc(OC)ncn3)cc2)cc1 ZINC000001772158 194136984 /nfs/dbraw/zinc/13/69/84/194136984.db2.gz UGFOZKLWEOZXJH-UHFFFAOYSA-N 0 2 456.524 3.717 50 0 JHAALN CC(=O)Nc1ccc(NC(=O)[C@@H](C)OC(=O)c2ccccc2NS(=O)(=O)c2cccs2)cc1 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CC(=O)N1C=Cc2ccccc2[C@@H]1CC(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC000012508518 519481053 /nfs/dbraw/zinc/48/10/53/519481053.db2.gz GHHLFANCWNGGOJ-FQEVSTJZSA-N 0 2 468.560 3.847 50 0 JHAALN CC(=O)Nc1c(C)cccc1-c1nnc(SCC(=O)Nc2ccccc2C(F)(F)F)[nH]c1=O ZINC000046078361 519702046 /nfs/dbraw/zinc/70/20/46/519702046.db2.gz QNVQNAZORXYVGI-UHFFFAOYSA-N 0 2 477.468 3.848 50 0 JHAALN CCN(CC)S(=O)(=O)c1ccc(N(C)C)c(NS(=O)(=O)c2cc(Cl)ccc2Cl)c1 ZINC000012521265 520797122 /nfs/dbraw/zinc/79/71/22/520797122.db2.gz XSGBBLUIZDNZRK-UHFFFAOYSA-N 0 2 480.439 3.891 50 0 JHAALN CCOC(=O)c1c2c(sc1NS(=O)(=O)c1ccc3nc(SC)c(=O)n(C)c3c1)CCCC2 ZINC000012413911 521419013 /nfs/dbraw/zinc/41/90/13/521419013.db2.gz SHPMZKDBTPJEFL-UHFFFAOYSA-N 0 2 493.632 3.573 50 0 JHAALN COC(=O)c1cccc(NS(=O)(=O)c2c(C)nn(-c3ccc(-c4ccccc4)nn3)c2C)c1 ZINC000033308028 522242471 /nfs/dbraw/zinc/24/24/71/522242471.db2.gz PEPILKDRQTWNJJ-UHFFFAOYSA-N 0 2 463.519 3.534 50 0 JHAALN COCCCNC(=O)CCc1nnc(-c2ccc(OCc3ccccc3Cl)c(OC)c2)[nH]c1=O 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COc1cccc(NS(=O)(=O)c2ccc3ncc(C(=O)NCCc4cccc(C)c4)c(O)c3c2)c1 ZINC000008813769 554696225 /nfs/dbraw/zinc/69/62/25/554696225.db2.gz DAKCJNCEQFSBOL-UHFFFAOYSA-N 0 2 491.569 3.618 50 0 JHAALN C[C@@H]1C[C@H](C)CN(C(=O)c2cccc(NC(=O)C[C@H]3SC(N4CCCCC4)=NC3=O)c2)C1 ZINC000008861973 554759364 /nfs/dbraw/zinc/75/93/64/554759364.db2.gz IOMSCYBVXGWVKX-FUHIMQAGSA-N 0 2 456.612 3.617 50 0 JHAALN C[C@@H]1C[C@H](C)CN(C(=O)c2cccc(NC(=O)CC3SC(N4CCCCC4)=NC3=O)c2)C1 ZINC000008861973 554759367 /nfs/dbraw/zinc/75/93/67/554759367.db2.gz IOMSCYBVXGWVKX-FUHIMQAGSA-N 0 2 456.612 3.617 50 0 JHAALN COc1ccc2[nH]c3c(c2c1)CC[NH2+][C@H]3c1c([O-])nc(O)n(-c2cccc3ccccc32)c1=O ZINC000009014304 554865491 /nfs/dbraw/zinc/86/54/91/554865491.db2.gz KBOMDUGLPHOAOV-QHCPKHFHSA-N 0 2 454.486 3.522 50 0 biogenic JHAALN Cc1ccc(NC(=O)CN2C(=O)N/C(=C/c3cc(Cl)c(O)c(Br)c3)C2=O)cc1 ZINC000009262317 555037128 /nfs/dbraw/zinc/03/71/28/555037128.db2.gz LYJGXUFSTZPVLK-OVCLIPMQSA-N 0 2 464.703 3.648 50 0 JHAALN O=C(C[C@@H]1SC(N2CCCC2)=NC1=O)Nc1ccc(C(=O)N[C@H]2CCCc3ccccc32)cc1 ZINC000009417067 555184619 /nfs/dbraw/zinc/18/46/19/555184619.db2.gz QRLWYRRCHYIKEQ-VXKWHMMOSA-N 0 2 476.602 3.916 50 0 JHAALN O=C(CC1SC(N2CCCC2)=NC1=O)Nc1ccc(C(=O)N[C@H]2CCCc3ccccc32)cc1 ZINC000009417067 555184620 /nfs/dbraw/zinc/18/46/20/555184620.db2.gz QRLWYRRCHYIKEQ-VXKWHMMOSA-N 0 2 476.602 3.916 50 0 JHAALN O=C(CCCCCn1c(=O)c2cc3c(cc2[nH]c1=S)OCO3)N1CCN(c2ccccc2F)CC1 ZINC000009434339 555205363 /nfs/dbraw/zinc/20/53/63/555205363.db2.gz LZCPYNLVFUEDIX-UHFFFAOYSA-N 0 2 498.580 3.836 50 0 JHAALN Cc1ccc(CNC(=O)c2cccc(NC(=O)C[C@@H]3SC(N4CCCCC4)=NC3=O)c2)cc1 ZINC000009508277 555294409 /nfs/dbraw/zinc/29/44/09/555294409.db2.gz ZVZSZJOWQZTZJX-NRFANRHFSA-N 0 2 464.591 3.738 50 0 JHAALN Cc1ccc(CNC(=O)c2cccc(NC(=O)CC3SC(N4CCCCC4)=NC3=O)c2)cc1 ZINC000009508277 555294411 /nfs/dbraw/zinc/29/44/11/555294411.db2.gz ZVZSZJOWQZTZJX-NRFANRHFSA-N 0 2 464.591 3.738 50 0 JHAALN O=C(C[C@H]1SC(N2CCCCC2)=NC1=O)Nc1ccc(C(=O)OCC(=O)c2ccccc2)cc1 ZINC000009509384 555297035 /nfs/dbraw/zinc/29/70/35/555297035.db2.gz JUQKZJQXAWEUND-OAQYLSRUSA-N 0 2 479.558 3.539 50 0 JHAALN O=C(CC1SC(N2CCCCC2)=NC1=O)Nc1ccc(C(=O)OCC(=O)c2ccccc2)cc1 ZINC000009509384 555297036 /nfs/dbraw/zinc/29/70/36/555297036.db2.gz JUQKZJQXAWEUND-OAQYLSRUSA-N 0 2 479.558 3.539 50 0 JHAALN CCN(CC)C1=NC(=O)[C@H](CC(=O)Nc2cccc(C(=O)Nc3nc4c(s3)CCCC4)c2)S1 ZINC000009536994 555330431 /nfs/dbraw/zinc/33/04/31/555330431.db2.gz BKIVKEIDNCFRJK-SFHVURJKSA-N 0 2 485.635 3.943 50 0 JHAALN CCN(CC)C1=NC(=O)C(CC(=O)Nc2cccc(C(=O)Nc3nc4c(s3)CCCC4)c2)S1 ZINC000009536994 555330432 /nfs/dbraw/zinc/33/04/32/555330432.db2.gz BKIVKEIDNCFRJK-SFHVURJKSA-N 0 2 485.635 3.943 50 0 JHAALN COc1ccccc1NS(=O)(=O)c1cccc(NS(=O)(=O)c2ccc(F)c(F)c2F)c1 ZINC000009704291 555429819 /nfs/dbraw/zinc/42/98/19/555429819.db2.gz MAEPUZFGNMESBY-UHFFFAOYSA-N 0 2 472.466 3.714 50 0 JHAALN O=C(Cc1csc(NS(=O)(=O)c2ccc(Cl)cc2)n1)N1CCN(c2ccccc2F)CC1 ZINC000009828495 555526018 /nfs/dbraw/zinc/52/60/18/555526018.db2.gz HBRBOAMUQRYIEB-UHFFFAOYSA-N 0 2 495.001 3.628 50 0 JHAALN COc1cc([C@H]2CC(c3c(O)cc(C)oc3=O)=Nc3c(C(=O)Nc4ccccc4)cnn32)ccc1O ZINC000013607156 555531365 /nfs/dbraw/zinc/53/13/65/555531365.db2.gz FYQNMCWRVAFKLW-LJQANCHMSA-N 0 2 486.484 3.931 50 0 JHAALN CCN(CC)C1=NC(=O)[C@H](CC(=O)Nc2cccc(C(=O)Nc3ccc(F)c(F)c3)c2)S1 ZINC000009856030 555556328 /nfs/dbraw/zinc/55/63/28/555556328.db2.gz YKSIUDFOHKOOAV-SFHVURJKSA-N 0 2 460.506 3.886 50 0 JHAALN CCN(CC)C1=NC(=O)C(CC(=O)Nc2cccc(C(=O)Nc3ccc(F)c(F)c3)c2)S1 ZINC000009856030 555556332 /nfs/dbraw/zinc/55/63/32/555556332.db2.gz YKSIUDFOHKOOAV-SFHVURJKSA-N 0 2 460.506 3.886 50 0 JHAALN Cc1cc(N2CCN(C(=O)c3ccc([N-]S(=O)(=O)c4cccs4)cc3)CC2)nc(C(C)C)[nH+]1 ZINC000010055188 555607831 /nfs/dbraw/zinc/60/78/31/555607831.db2.gz OVAIBMACAXQZGP-UHFFFAOYSA-N 0 2 485.635 3.733 50 0 JHAALN C[C@H]1CCC[C@H](C)N1S(=O)(=O)c1ccc(NS(=O)(=O)c2cccc3cccnc32)cc1 ZINC000013949460 555659069 /nfs/dbraw/zinc/65/90/69/555659069.db2.gz WHVLVVHETFXCRO-IRXDYDNUSA-N 0 2 459.593 3.987 50 0 JHAALN O=C(C[C@@H]1SC(N2CCCCC2)=NC1=O)Nc1cccc(C(=O)N[C@@H]2CCc3ccccc32)c1 ZINC000014014107 555670719 /nfs/dbraw/zinc/67/07/19/555670719.db2.gz DSVNFXZNGBKSLI-YADHBBJMSA-N 0 2 476.602 3.916 50 0 JHAALN O=C(CC1SC(N2CCCCC2)=NC1=O)Nc1cccc(C(=O)N[C@@H]2CCc3ccccc32)c1 ZINC000014014107 555670720 /nfs/dbraw/zinc/67/07/20/555670720.db2.gz DSVNFXZNGBKSLI-YADHBBJMSA-N 0 2 476.602 3.916 50 0 JHAALN O=C(c1cnc2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2c1O)N1CCCC1 ZINC000020211827 555704641 /nfs/dbraw/zinc/70/46/41/555704641.db2.gz DIYUMODMDLRAMN-UHFFFAOYSA-N 0 2 465.453 3.584 50 0 JHAALN O=C(c1c[nH]c2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2c1=O)N1CCCC1 ZINC000020211827 555704645 /nfs/dbraw/zinc/70/46/45/555704645.db2.gz DIYUMODMDLRAMN-UHFFFAOYSA-N 0 2 465.453 3.584 50 0 JHAALN C[C@H]1c2ccsc2CCN1C(=O)c1ccc(NC(=O)C[C@H]2SC(N3CCCC3)=NC2=O)cc1 ZINC000014167807 555720071 /nfs/dbraw/zinc/72/00/71/555720071.db2.gz ACBIKHYSRAAZAS-MGPUTAFESA-N 0 2 482.631 3.930 50 0 JHAALN C[C@H]1c2ccsc2CCN1C(=O)c1ccc(NC(=O)CC2SC(N3CCCC3)=NC2=O)cc1 ZINC000014167807 555720075 /nfs/dbraw/zinc/72/00/75/555720075.db2.gz ACBIKHYSRAAZAS-MGPUTAFESA-N 0 2 482.631 3.930 50 0 JHAALN COC(=O)c1ccc(NC(=O)CSc2[nH]c3ccc(Cl)cc3c(=O)c2C(=O)OC)cc1 ZINC000015731473 555974798 /nfs/dbraw/zinc/97/47/98/555974798.db2.gz SKYXEBLULXGLPL-UHFFFAOYSA-N 0 2 460.895 3.898 50 0 JHAALN Cc1ccc2[nH]c(S[C@H](C)C(=O)Nc3ccc(S(=O)(=O)Nc4ncccn4)cc3)nc2c1 ZINC000012529488 555999468 /nfs/dbraw/zinc/99/94/68/555999468.db2.gz FEXDWFHHDQYDSR-CQSZACIVSA-N 0 2 468.564 3.581 50 0 JHAALN Cc1ccc2nc(S[C@H](C)C(=O)Nc3ccc(S(=O)(=O)Nc4ncccn4)cc3)[nH]c2c1 ZINC000012529488 555999470 /nfs/dbraw/zinc/99/94/70/555999470.db2.gz FEXDWFHHDQYDSR-CQSZACIVSA-N 0 2 468.564 3.581 50 0 JHAALN CCCCn1c(=O)c(C2=NN(C(=O)CC)[C@H](c3ccc(OC)c(OC)c3OC)C2)c(O)[nH]c1=S ZINC000015834909 556019966 /nfs/dbraw/zinc/01/99/66/556019966.db2.gz HCPKWHPINOAGLO-HNNXBMFYSA-N 0 2 490.582 3.525 50 0 JHAALN CCCCn1c(O)c(C2=NN(C(=O)CC)[C@H](c3ccc(OC)c(OC)c3OC)C2)c(=O)[nH]c1=S ZINC000015834909 556019969 /nfs/dbraw/zinc/01/99/69/556019969.db2.gz HCPKWHPINOAGLO-HNNXBMFYSA-N 0 2 490.582 3.525 50 0 JHAALN CCOc1ccc(Br)cc1S(=O)(=O)Nc1ccccc1-c1nnnn1C1CC1 ZINC000024843462 556160920 /nfs/dbraw/zinc/16/09/20/556160920.db2.gz CAOMBMKKUOWRJE-UHFFFAOYSA-N 0 2 464.345 3.637 50 0 JHAALN Cc1ccc(S(=O)(=O)Nc2nc(CCC(=O)N3CCN(c4ccccc4)CC3)cs2)cc1 ZINC000016848576 556170026 /nfs/dbraw/zinc/17/00/26/556170026.db2.gz RCXUFPZVBSQPAD-UHFFFAOYSA-N 0 2 470.620 3.534 50 0 JHAALN COc1ccccc1NS(=O)(=O)c1ccc(C(=O)Nc2cccc(Cn3ccnc3)c2)cc1 ZINC000025183325 556203711 /nfs/dbraw/zinc/20/37/11/556203711.db2.gz OFMXESZRUSITIX-UHFFFAOYSA-N 0 2 462.531 3.993 50 0 JHAALN COC(=O)c1ccc2c(c1)[nH]c(=S)n(Cc1ccc(C(=O)NCc3cccs3)cc1)c2=O ZINC000032959335 556576099 /nfs/dbraw/zinc/57/60/99/556576099.db2.gz NKAANTVCMQAMFS-UHFFFAOYSA-N 0 2 465.556 3.512 50 0 JHAALN CC(=O)Nc1c(C)cc(C)cc1-c1nnc(SCC(=O)Nc2c(F)cccc2F)[nH]c1=O ZINC000064774460 569626424 /nfs/dbraw/zinc/62/64/24/569626424.db2.gz MQSPSOMAZDJKBC-UHFFFAOYSA-N 0 2 459.478 3.828 50 0 JHAALN COc1ccc(NC(=O)[C@H](C)Sc2nnc(-c3ccccc3NC(=O)C(C)C)c(=O)[nH]2)cc1 ZINC000064774621 569626910 /nfs/dbraw/zinc/62/69/10/569626910.db2.gz BZDWDILROLJXBD-AWEZNQCLSA-N 0 2 467.551 3.967 50 0 JHAALN CCOC(=O)C1CCN(C(=O)CCc2nnc(-c3ccc(OCc4ccccc4)cc3)[nH]c2=O)CC1 ZINC000034762662 569657972 /nfs/dbraw/zinc/65/79/72/569657972.db2.gz WQXINRQUEZHSEW-UHFFFAOYSA-N 0 2 490.560 3.558 50 0 JHAALN CSc1cccc(NS(=O)(=O)c2cc(-c3noc(C(=O)N4CCCC4)n3)cs2)c1 ZINC000065097420 569661238 /nfs/dbraw/zinc/66/12/38/569661238.db2.gz BYRODPPNDBBPDQ-UHFFFAOYSA-N 0 2 450.567 3.557 50 0 JHAALN COc1ccccc1NS(=O)(=O)c1cc(-c2nnc(C(=O)N3CCCCC3)o2)sc1C ZINC000065116764 569666666 /nfs/dbraw/zinc/66/66/66/569666666.db2.gz KYRVHDYZHSJKCQ-UHFFFAOYSA-N 0 2 462.553 3.542 50 0 JHAALN CCCCn1c(=O)c(C2=NN(C(=O)CC)[C@@H](c3ccc(OC)c(OC)c3)C2)c(O)[nH]c1=S ZINC000101495394 569800381 /nfs/dbraw/zinc/80/03/81/569800381.db2.gz OAJOBROBLQCYLE-OAHLLOKOSA-N 0 2 460.556 3.516 50 0 JHAALN CCCCn1c(O)c(C2=NN(C(=O)CC)[C@@H](c3ccc(OC)c(OC)c3)C2)c(=O)[nH]c1=S ZINC000101495394 569800383 /nfs/dbraw/zinc/80/03/83/569800383.db2.gz OAJOBROBLQCYLE-OAHLLOKOSA-N 0 2 460.556 3.516 50 0 JHAALN COc1cccc2c(O)c(C(CC(C)C)c3c(O)c4cccc(OC)c4n(C)c3=O)c(=O)n(C)c12 ZINC000137077771 569864825 /nfs/dbraw/zinc/86/48/25/569864825.db2.gz UMNREFMRKIMKRF-UHFFFAOYSA-N 0 2 478.545 3.997 50 0 JHAALN COc1cc([C@H](CC(=O)Nc2ccc(F)cc2F)c2c(O)cc(C)oc2=O)c(OC)c2c1OCO2 ZINC000253471397 570099249 /nfs/dbraw/zinc/09/92/49/570099249.db2.gz QVZNLQWAFMDWJC-ZDUSSCGKSA-N 0 2 489.427 3.839 50 0 JHAALN Cc1cc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3cc(C)c(Cl)cc3C)cc2)no1 ZINC000001027631 194005131 /nfs/dbraw/zinc/00/51/31/194005131.db2.gz DLPXPHGWIHKZNQ-UHFFFAOYSA-N 0 2 455.945 3.855 50 0 JHAALN Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3cnc(Cl)c(Cl)c3)cc2)nc(C)n1 ZINC000003248230 194251023 /nfs/dbraw/zinc/25/10/23/194251023.db2.gz OGRNDADGQCHHCG-UHFFFAOYSA-N 0 2 452.323 3.848 50 0 JHAALN CCS(=O)(=O)c1ccc(O)c(NS(=O)(=O)c2cc(Br)ccc2Br)c1 ZINC000003250452 194251773 /nfs/dbraw/zinc/25/17/73/194251773.db2.gz POPCVXGADSIBGX-UHFFFAOYSA-N 0 2 499.202 3.512 50 0 JHAALN Cc1nc2n(n1)C(=O)C([C@@H](c1ccc(Cl)cc1)N1CCN(C(=O)c3ccco3)CC1)S2 ZINC000004434596 194390004 /nfs/dbraw/zinc/39/00/04/194390004.db2.gz DAHPADIGCOCADO-QGZVFWFLSA-N 0 2 457.943 3.599 50 0 JHAALN O=C(NC1CCN(C(=O)c2cc(Br)cc(Br)c2O)CC1)c1ccccc1 ZINC000009908898 195020120 /nfs/dbraw/zinc/02/01/20/195020120.db2.gz QEIGHYRSYAVSDP-UHFFFAOYSA-N 0 2 482.172 3.952 50 0 JHAALN Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(OC[C@@H]4CCCO4)cc3)cc2)nc(C)n1 ZINC000012605231 195050644 /nfs/dbraw/zinc/05/06/44/195050644.db2.gz RDZDPAYHQLHRKZ-NRFANRHFSA-N 0 2 482.562 3.704 50 0 JHAALN COc1ccc(NS(=O)(=O)c2ccc(OC)c(NS(=O)(=O)c3cc(C)sc3C)c2)cc1 ZINC000012605783 195051521 /nfs/dbraw/zinc/05/15/21/195051521.db2.gz XUBJPWPNAHNXNG-UHFFFAOYSA-N 0 2 482.605 3.984 50 0 JHAALN CC(C)(CNC(=O)c1cc2ccccc2cc1[N-]S(=O)(=O)c1cccs1)[NH+]1CCOCC1 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/nfs/dbraw/zinc/61/57/66/569615766.db2.gz KYCVLSAAYNXWHL-UHFFFAOYSA-N 0 2 458.521 3.963 50 0 JHAALN CC(=O)c1ccc(NC(=O)CSc2nnc(-c3ccccc3NC(=O)C(C)C)c(=O)[nH]2)cc1 ZINC000064687512 569623824 /nfs/dbraw/zinc/62/38/24/569623824.db2.gz HVOVWLOKUSVTHD-UHFFFAOYSA-N 0 2 465.535 3.772 50 0 JHAALN CC(=O)Nc1c(C)cc(C)cc1-c1nnc(SCC(=O)Nc2ccc(F)cc2C)[nH]c1=O ZINC000064774474 569626431 /nfs/dbraw/zinc/62/64/31/569626431.db2.gz ZBSQWSPQCGUZJH-UHFFFAOYSA-N 0 2 455.515 3.998 50 0 JHAALN COc1cc(OC)c(NS(=O)(=O)c2ccc(CC(=O)N3CCCCC3)s2)cc1Cl ZINC000064919701 569645109 /nfs/dbraw/zinc/64/51/09/569645109.db2.gz BKXBQKUGWJQXKT-UHFFFAOYSA-N 0 2 458.989 3.775 50 0 JHAALN COc1cc(-c2nnc(CCC(=O)NCc3ccc(F)cc3)c(=O)[nH]2)ccc1OCC(C)C ZINC000034767263 569658712 /nfs/dbraw/zinc/65/87/12/569658712.db2.gz SJHIWGQQHLLZDM-UHFFFAOYSA-N 0 2 454.502 3.676 50 0 JHAALN O=C(c1nc(-c2csc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)c2)no1)N1CCCC1 ZINC000065097336 569661119 /nfs/dbraw/zinc/66/11/19/569661119.db2.gz AQSAAFRTHKHKJE-UHFFFAOYSA-N 0 2 472.470 3.854 50 0 JHAALN COc1ccc(Cl)cc1NS(=O)(=O)c1cc(-c2noc(C(=O)N3CCCC3)n2)sc1C ZINC000065097667 569661509 /nfs/dbraw/zinc/66/15/09/569661509.db2.gz NAPDCVNETNCZTE-UHFFFAOYSA-N 0 2 482.971 3.805 50 0 JHAALN CCc1noc(NC(C)=O)c1-c1ccc(OC)c(S(=O)(=O)Nc2cc(OC)cc(OC)c2)c1 ZINC000065116117 569666155 /nfs/dbraw/zinc/66/61/55/569666155.db2.gz BNWNGCOVVQIPPH-UHFFFAOYSA-N 0 2 475.523 3.689 50 0 JHAALN O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)C1CN(c2nc3ccc(F)cc3s2)C1 ZINC000077101417 569704973 /nfs/dbraw/zinc/70/49/73/569704973.db2.gz DKSNSCKCUXIPIZ-UHFFFAOYSA-N 0 2 489.579 3.768 50 0 JHAALN O=C(C[C@H](c1ccco1)c1c(O)cc(=O)c2c(O)cc(-c3ccccc3)oc1-2)N1CCOCC1 ZINC000096113836 569732839 /nfs/dbraw/zinc/73/28/39/569732839.db2.gz YUFMDQIVAITJQN-QGZVFWFLSA-N 0 2 461.470 3.845 50 0 biogenic JHAALN O=C(C[C@H](c1ccco1)c1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc21)N1CCOCC1 ZINC000096113836 569732840 /nfs/dbraw/zinc/73/28/40/569732840.db2.gz YUFMDQIVAITJQN-QGZVFWFLSA-N 0 2 461.470 3.845 50 0 biogenic JHAALN CCN(CC)C1=C(c2c(C)[nH]n(-c3ccc(F)cc3)c2=O)C(=O)N(Cc2ccc(F)cc2)C1=O ZINC000035960807 569736622 /nfs/dbraw/zinc/73/66/22/569736622.db2.gz SETTWVFKGYBFEX-UHFFFAOYSA-N 0 2 466.488 3.786 50 0 JHAALN CC(=O)N1CCc2ccccc2[C@@H]1c1c(=O)[nH]c(=S)n(-c2ccc(Br)cc2)c1O ZINC000100915493 569775667 /nfs/dbraw/zinc/77/56/67/569775667.db2.gz HYXJQCPALSORCJ-GOSISDBHSA-N 0 2 472.364 3.857 50 0 JHAALN Cc1nc(-n2[nH]c(C)c(CC(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)c2=O)sc1C ZINC000101505309 569801163 /nfs/dbraw/zinc/80/11/63/569801163.db2.gz SYUKHHQPNMYFGF-UHFFFAOYSA-N 0 2 479.528 3.870 50 0 JHAALN CCC(=O)N1N=C(c2c(O)[nH]c(=O)n(C3CCCCC3)c2=O)C[C@H]1c1ccc(Br)cc1 ZINC000101765013 569803998 /nfs/dbraw/zinc/80/39/98/569803998.db2.gz GSBLCBFDHODQGG-KRWDZBQOSA-N 0 2 489.370 3.598 50 0 JHAALN CCC(=O)N1N=C(c2c(=O)[nH]c(=O)n(C3CCCCC3)c2O)C[C@H]1c1ccc(Br)cc1 ZINC000101765013 569804000 /nfs/dbraw/zinc/80/40/00/569804000.db2.gz GSBLCBFDHODQGG-KRWDZBQOSA-N 0 2 489.370 3.598 50 0 JHAALN CCCCOc1cccc(C(=O)Nc2ccc(S(=O)(=O)Nc3cc(OC)nc(OC)n3)cc2)c1 ZINC000001794673 194141626 /nfs/dbraw/zinc/14/16/26/194141626.db2.gz KAJPLGVHEIWRLQ-UHFFFAOYSA-N 0 2 486.550 3.726 50 0 JHAALN O=C(CSc1nc2ccccc2[nH]1)Nc1ccc(S(=O)(=O)Nc2ccc(Cl)nn2)cc1 ZINC000001832390 194148175 /nfs/dbraw/zinc/14/81/75/194148175.db2.gz HDIPWEWAVZNEOT-UHFFFAOYSA-N 0 2 474.955 3.538 50 0 JHAALN CC(=O)Nc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2N2CCc3ccccc3C2)cc1 ZINC000003348118 194294559 /nfs/dbraw/zinc/29/45/59/194294559.db2.gz CLWKSVUQSCFVCR-UHFFFAOYSA-N 0 2 473.558 3.952 50 0 JHAALN CC(=O)c1ccc(NC(=O)[C@@H](C)OC(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)cc1 ZINC000003342999 194291284 /nfs/dbraw/zinc/29/12/84/194291284.db2.gz AQDRRURIFXYFPY-OAHLLOKOSA-N 0 2 472.544 3.936 50 0 JHAALN COC(=O)c1ccc(OC(=O)c2ccc(NC(=O)C[C@@H]3SC(N4CCCCC4)=NC3=O)cc2)cc1 ZINC000003428032 194320960 /nfs/dbraw/zinc/32/09/60/194320960.db2.gz YUTNHVYUJKMEGK-FQEVSTJZSA-N 0 2 495.557 3.505 50 0 JHAALN COC(=O)c1ccc(OC(=O)c2ccc(NC(=O)CC3SC(N4CCCCC4)=NC3=O)cc2)cc1 ZINC000003428032 194320964 /nfs/dbraw/zinc/32/09/64/194320964.db2.gz YUTNHVYUJKMEGK-FQEVSTJZSA-N 0 2 495.557 3.505 50 0 JHAALN CCOc1cc2[nH]c(=S)n(CCC(=O)N3CCN(c4ccccc4)CC3)c(=O)c2cc1OCC ZINC000020644691 195194789 /nfs/dbraw/zinc/19/47/89/195194789.db2.gz URFOGJMABUDNDA-UHFFFAOYSA-N 0 2 482.606 3.595 50 0 JHAALN CCCCC(=O)Nc1cc(C(=O)[O-])ccc1N1CC[NH+](CC(=O)Nc2ccc(C)cc2)CC1 ZINC000021882332 519913777 /nfs/dbraw/zinc/91/37/77/519913777.db2.gz AMEPBAAXOOJZIH-UHFFFAOYSA-N 0 2 452.555 3.583 50 0 JHAALN CNC(=O)c1ccc(-c2nc3cc(NS(=O)(=O)c4cc(F)ccc4F)ccc3n2C)cc1 ZINC000033277007 521795310 /nfs/dbraw/zinc/79/53/10/521795310.db2.gz WVZAJQNGOLUTDM-UHFFFAOYSA-N 0 2 456.474 3.679 50 0 JHAALN CCn1nc(-c2ccc(OC)c(S(=O)(=O)Nc3cc(C)ccc3OC)c2)c2c(c1=O)CCCC2 ZINC000046027742 523608809 /nfs/dbraw/zinc/60/88/09/523608809.db2.gz RVOXLNJIURBMSI-UHFFFAOYSA-N 0 2 483.590 3.935 50 0 JHAALN COc1ccccc1NS(=O)(=O)c1cc(C(=O)NCc2nc3ccccc3[nH]2)ccc1Cl ZINC000006173501 524642518 /nfs/dbraw/zinc/64/25/18/524642518.db2.gz GWRZXKLJZNUYOB-UHFFFAOYSA-N 0 2 470.938 3.956 50 0 JHAALN COc1ccc(Oc2cc3c(cc2NS(=O)(=O)c2ccc(C(C)=O)cc2)n(C)c(=O)n3C)cc1 ZINC000046009542 524992878 /nfs/dbraw/zinc/99/28/78/524992878.db2.gz QXALLXZAAAJXPC-UHFFFAOYSA-N 0 2 481.530 3.681 50 0 JHAALN COc1ccc(S(=O)(=O)N2CCCc3cc(NS(=O)(=O)c4cc(F)ccc4F)ccc32)cc1 ZINC000016837514 525033334 /nfs/dbraw/zinc/03/33/34/525033334.db2.gz GENJIXYVARUSSW-UHFFFAOYSA-N 0 2 494.541 3.916 50 0 JHAALN Cc1cc(NS(=O)(=O)c2ccc(NC(=O)COc3ccc(Br)c(C)c3)cc2)no1 ZINC000000674587 553748103 /nfs/dbraw/zinc/74/81/03/553748103.db2.gz XZBSNOZGASNAOR-UHFFFAOYSA-N 0 2 480.340 3.872 50 0 JHAALN O=C(/C=C/c1cccs1)NC(=S)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC000005344827 554488632 /nfs/dbraw/zinc/48/86/32/554488632.db2.gz CJUSTOVOZOBIJT-VMPITWQZSA-N 0 2 450.592 3.532 50 0 JHAALN CCc1nnc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)C=Cc3ccc(F)cc3)cc2)s1 ZINC000006088682 554503390 /nfs/dbraw/zinc/50/33/90/554503390.db2.gz SYSMVOANBVDZNG-LFYBBSHMSA-N 0 2 491.595 3.567 50 0 in-vitro JHAALN C[C@@H](OC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1)C(=O)N1CCc2ccccc2C1 ZINC000006144142 554510128 /nfs/dbraw/zinc/51/01/28/554510128.db2.gz HYZADSHWHZKCJK-MRXNPFEDSA-N 0 2 470.572 3.679 50 0 JHAALN O=C(Nc1ccc2c(c1)OCO2)c1ccccc1NS(=O)(=O)c1ccc(F)c(F)c1F ZINC000009126095 554919284 /nfs/dbraw/zinc/91/92/84/554919284.db2.gz HOXHBKZONXZYOE-UHFFFAOYSA-N 0 2 450.394 3.886 50 0 JHAALN CCN(CC)C1=NC(=O)[C@@H](CC(=O)Nc2cccc(C(=O)N[C@H](C)c3ccc4c(c3)OCO4)c2)S1 ZINC000009389811 555150609 /nfs/dbraw/zinc/15/06/09/555150609.db2.gz LSGHHTSYJXOWHC-QVKFZJNVSA-N 0 2 496.589 3.575 50 0 JHAALN CCN(CC)C1=NC(=O)C(CC(=O)Nc2cccc(C(=O)N[C@H](C)c3ccc4c(c3)OCO4)c2)S1 ZINC000009389811 555150612 /nfs/dbraw/zinc/15/06/12/555150612.db2.gz LSGHHTSYJXOWHC-QVKFZJNVSA-N 0 2 496.589 3.575 50 0 JHAALN O=C(C[C@H]1SC(N2CCCC2)=NC1=O)Nc1ccc(C(=O)NCc2ccc(Cl)cc2)cc1 ZINC000009441826 555212794 /nfs/dbraw/zinc/21/27/94/555212794.db2.gz FMEFUPNZUKZAMS-LJQANCHMSA-N 0 2 470.982 3.692 50 0 JHAALN O=C(CC1SC(N2CCCC2)=NC1=O)Nc1ccc(C(=O)NCc2ccc(Cl)cc2)cc1 ZINC000009441826 555212796 /nfs/dbraw/zinc/21/27/96/555212796.db2.gz FMEFUPNZUKZAMS-LJQANCHMSA-N 0 2 470.982 3.692 50 0 JHAALN CCc1ccc(NS(=O)(=O)c2ccc3[nH]cc(C(=O)NCc4ccccc4)c(=O)c3c2)cc1 ZINC000009680091 555407223 /nfs/dbraw/zinc/40/72/23/555407223.db2.gz FBMMEZTXLDGUQU-UHFFFAOYSA-N 0 2 461.543 3.821 50 0 JHAALN CCc1ccc(NS(=O)(=O)c2ccc3ncc(C(=O)NCc4ccccc4)c(O)c3c2)cc1 ZINC000009680091 555407226 /nfs/dbraw/zinc/40/72/26/555407226.db2.gz FBMMEZTXLDGUQU-UHFFFAOYSA-N 0 2 461.543 3.821 50 0 JHAALN COc1ccc(NS(=O)(=O)c2ccccc2F)cc1NS(=O)(=O)c1ccc(F)cc1 ZINC000009739375 555470936 /nfs/dbraw/zinc/47/09/36/555470936.db2.gz VGPXDVKGRDDLDQ-UHFFFAOYSA-N 0 2 454.476 3.575 50 0 JHAALN Cc1[nH][nH]c(=O)c1C(c1c(C)[nH][nH]c1=O)c1cc(Br)cc(Br)c1O ZINC000009763716 555489198 /nfs/dbraw/zinc/48/91/98/555489198.db2.gz OKFZYZMXVSKBRS-UHFFFAOYSA-N 0 2 458.110 3.572 50 0 JHAALN C[C@@H](NC(=O)c1ccc(NC(=O)C[C@H]2SC(N3CCCC3)=NC2=O)cc1)c1cccs1 ZINC000010219222 555652353 /nfs/dbraw/zinc/65/23/53/555652353.db2.gz RTQACSGSMUUOTP-RDTXWAMCSA-N 0 2 456.593 3.662 50 0 JHAALN C[C@@H](NC(=O)c1ccc(NC(=O)CC2SC(N3CCCC3)=NC2=O)cc1)c1cccs1 ZINC000010219222 555652355 /nfs/dbraw/zinc/65/23/55/555652355.db2.gz RTQACSGSMUUOTP-RDTXWAMCSA-N 0 2 456.593 3.662 50 0 JHAALN Cc1ccc(CN(C)C(=O)c2cccc(NC(=O)C[C@@H]3SC(N4CCCCC4)=NC3=O)c2)o1 ZINC000014084279 555683286 /nfs/dbraw/zinc/68/32/86/555683286.db2.gz QPFJRUBTDLJHBX-FQEVSTJZSA-N 0 2 468.579 3.673 50 0 JHAALN Cc1ccc(CN(C)C(=O)c2cccc(NC(=O)CC3SC(N4CCCCC4)=NC3=O)c2)o1 ZINC000014084279 555683288 /nfs/dbraw/zinc/68/32/88/555683288.db2.gz QPFJRUBTDLJHBX-FQEVSTJZSA-N 0 2 468.579 3.673 50 0 JHAALN CCOc1cccc2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)c(=N)oc21 ZINC000020189958 555691226 /nfs/dbraw/zinc/69/12/26/555691226.db2.gz SYWFWVSBXKQLPU-UHFFFAOYSA-N 0 2 470.532 3.821 50 0 JHAALN O=C(c1ccc2c(=O)n(Cc3ccc(Cl)cc3)c(=S)[nH]c2c1)N1CCN(c2ncccn2)CC1 ZINC000020644048 555846168 /nfs/dbraw/zinc/84/61/68/555846168.db2.gz BEYIFUGNLIKLAC-UHFFFAOYSA-N 0 2 492.992 3.513 50 0 JHAALN Cc1c(NC(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)c(=O)n(-c2ccccc2)n1C ZINC000015269356 555891359 /nfs/dbraw/zinc/89/13/59/555891359.db2.gz BSGCBNNVOYMWOP-UHFFFAOYSA-N 0 2 468.560 3.599 50 0 JHAALN CCc1nc2n(n1)C(=O)C([C@@H](c1cccc(Cl)c1)N1CCN(C(=O)c3ccco3)CC1)S2 ZINC000012341877 555953898 /nfs/dbraw/zinc/95/38/98/555953898.db2.gz UTQIZSCVMLXLBV-GOSISDBHSA-N 0 2 471.970 3.853 50 0 JHAALN CC(=O)Nc1ccc(C)cc1-c1nnc(S[C@H](C)C(=O)Nc2ccc(C(C)=O)cc2)[nH]c1=O ZINC000015729182 555969661 /nfs/dbraw/zinc/96/96/61/555969661.db2.gz VYHHILKOROCIHN-CQSZACIVSA-N 0 2 465.535 3.833 50 0 JHAALN COc1ccc(S(=O)(=O)N2CCCc3cc(NS(=O)(=O)c4cccs4)ccc32)cc1 ZINC000016954501 556185651 /nfs/dbraw/zinc/18/56/51/556185651.db2.gz BTVUKSZTRLYWQW-UHFFFAOYSA-N 0 2 464.590 3.699 50 0 JHAALN CC(=O)c1cccc(NC(=O)c2ccc(NC(=O)C[C@H]3SC(N4CCCCC4)=NC3=O)cc2)c1 ZINC000013000570 556193193 /nfs/dbraw/zinc/19/31/93/556193193.db2.gz PIUGPMGOEPKRNN-OAQYLSRUSA-N 0 2 478.574 3.954 50 0 JHAALN CC(=O)c1cccc(NC(=O)c2ccc(NC(=O)CC3SC(N4CCCCC4)=NC3=O)cc2)c1 ZINC000013000570 556193197 /nfs/dbraw/zinc/19/31/97/556193197.db2.gz PIUGPMGOEPKRNN-OAQYLSRUSA-N 0 2 478.574 3.954 50 0 JHAALN O=C(c1ccccc1[N-]S(=O)(=O)c1ccc(F)cc1)N1CC[NH+](Cc2ccccc2)CC1 ZINC000025330000 556209559 /nfs/dbraw/zinc/20/95/59/556209559.db2.gz DSJUJHCZHHEOTL-UHFFFAOYSA-N 0 2 453.539 3.585 50 0 JHAALN CS(=O)(=O)c1ccc(S(=O)(=O)Nc2cc(C(F)(F)F)ccc2OCC(F)(F)F)cc1 ZINC000032906693 556531515 /nfs/dbraw/zinc/53/15/15/556531515.db2.gz SVEMAOFLFQACPX-UHFFFAOYSA-N 0 2 477.404 3.851 50 0 JHAALN Cc1ccc(S(=O)(=O)Nc2cc(C(=O)[O-])ccc2N2CCN(c3cccc[nH+]3)CC2)c(C)c1 ZINC000032961885 556579328 /nfs/dbraw/zinc/57/93/28/556579328.db2.gz KTFMJJXJLDNLHA-UHFFFAOYSA-N 0 2 466.563 3.524 50 0 JHAALN Cc1ccc(NC(=O)CSCC(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)cc1 ZINC000032999872 569613964 /nfs/dbraw/zinc/61/39/64/569613964.db2.gz SQFWMDQOJJHCEK-UHFFFAOYSA-N 0 2 476.605 3.563 50 0 JHAALN Cc1cccc(NC(=O)C[NH+]2CCN(c3ccc(NC(=O)c4ccccc4F)c(C(=O)[O-])c3)CC2)c1 ZINC000064589536 569620957 /nfs/dbraw/zinc/62/09/57/569620957.db2.gz KTKVYFZPTBVZRZ-UHFFFAOYSA-N 0 2 490.535 3.845 50 0 JHAALN CCCCOc1ccc(-c2nnc(CCC(=O)NCCc3ccccc3OC)c(=O)[nH]2)cc1OC ZINC000034766829 569658582 /nfs/dbraw/zinc/65/85/82/569658582.db2.gz BUIGJJHEEWQDIR-UHFFFAOYSA-N 0 2 480.565 3.732 50 0 JHAALN CC[C@@H](C)NC(=O)CCc1nnc(-c2ccc(OCc3cccc(F)c3)c(OC)c2)[nH]c1=O ZINC000034766565 569658623 /nfs/dbraw/zinc/65/86/23/569658623.db2.gz NZGJDUBZRDUTHH-OAHLLOKOSA-N 0 2 454.502 3.818 50 0 JHAALN COc1cc(-c2nnc(CCC(=O)N3CCCCC3)c(=O)[nH]2)ccc1OCc1ccccc1F ZINC000034766417 569658633 /nfs/dbraw/zinc/65/86/33/569658633.db2.gz ZNUTVVYGLHMOHB-UHFFFAOYSA-N 0 2 466.513 3.916 50 0 JHAALN Cc1ccc(NS(=O)(=O)c2cc(-c3noc(C(=O)N4CCCC4)n3)cs2)cc1Cl ZINC000065097404 569661138 /nfs/dbraw/zinc/66/11/38/569661138.db2.gz DMXOQEYKWHQYPL-UHFFFAOYSA-N 0 2 452.945 3.797 50 0 JHAALN Cc1ccc(Cl)cc1NS(=O)(=O)c1cc(-c2noc(C(=O)N3CCCC3)n2)cs1 ZINC000065097351 569661217 /nfs/dbraw/zinc/66/12/17/569661217.db2.gz WZWZCJGBGCLXHV-UHFFFAOYSA-N 0 2 452.945 3.797 50 0 JHAALN O=C(c1nnc(-c2csc(S(=O)(=O)Nc3ccc(F)c(Cl)c3)c2)o1)N1CCCC1 ZINC000065098853 569661798 /nfs/dbraw/zinc/66/17/98/569661798.db2.gz BZYOKQKTEGNWJB-UHFFFAOYSA-N 0 2 456.908 3.627 50 0 JHAALN COc1ccc(Cl)cc1NS(=O)(=O)c1cc(-c2nnc(C(=O)N3CCCC3)o2)sc1C ZINC000065116612 569666602 /nfs/dbraw/zinc/66/66/02/569666602.db2.gz ZBJKYMHCORYOJY-UHFFFAOYSA-N 0 2 482.971 3.805 50 0 JHAALN COc1ccccc1NS(=O)(=O)c1cc(-c2nc(C)c(C(=O)N3CCCCC3)s2)n(C)c1 ZINC000065137534 569668405 /nfs/dbraw/zinc/66/84/05/569668405.db2.gz WPSDIXXQFHEEKD-UHFFFAOYSA-N 0 2 474.608 3.893 50 0 JHAALN O=C(C[C@H](c1ccc(O)cc1)c1c(O)cc(=O)c2c(O)cc(-c3ccccc3)oc1-2)N1CCOCC1 ZINC000096113987 569733081 /nfs/dbraw/zinc/73/30/81/569733081.db2.gz JMYBDGBGOHMNFD-HXUWFJFHSA-N 0 2 487.508 3.958 50 0 biogenic JHAALN O=C(C[C@H](c1ccc(O)cc1)c1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc21)N1CCOCC1 ZINC000096113987 569733083 /nfs/dbraw/zinc/73/30/83/569733083.db2.gz JMYBDGBGOHMNFD-HXUWFJFHSA-N 0 2 487.508 3.958 50 0 biogenic JHAALN CCc1[nH]n(-c2cc(C)ccc2C)c(=O)c1C1=C(N2CCOCC2)C(=O)N(c2ccccc2F)C1=O ZINC000035960929 569736616 /nfs/dbraw/zinc/73/66/16/569736616.db2.gz IYUPCXWIHKEPNL-UHFFFAOYSA-N 0 2 490.535 3.513 50 0 JHAALN Cc1ccc(Cc2c(C)nc3[nH]c(CN4CCN(c5cccc(C(F)(F)F)c5)CC4)nn3c2=O)cc1 ZINC000101802870 569805314 /nfs/dbraw/zinc/80/53/14/569805314.db2.gz AXUQHOHJXUFGBU-UHFFFAOYSA-N 0 2 496.537 3.966 50 0 JHAALN COc1ccc([C@H]2CC(=O)Oc3ccc(C(=O)c4ccc(Cl)cc4)c(O)c32)cc1OCC(N)=O ZINC000263585841 570171376 /nfs/dbraw/zinc/17/13/76/570171376.db2.gz NDYLZFUNCIXFBL-QGZVFWFLSA-N 0 2 481.888 3.590 50 0 biogenic JHAALN Cc1cc(NS(=O)(=O)c2ccc(NC(=O)NC(C)(C(F)(F)F)C(F)(F)F)cc2)no1 ZINC000001050664 194009864 /nfs/dbraw/zinc/00/98/64/194009864.db2.gz TWDLVCXZJMHDQS-UHFFFAOYSA-N 0 2 460.356 3.789 50 0 JHAALN Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Br)o3)cc2)nc(C)n1 ZINC000001284928 194081623 /nfs/dbraw/zinc/08/16/23/194081623.db2.gz SOJNZBMAVHIZNK-UHFFFAOYSA-N 0 2 451.302 3.502 50 0 JHAALN Cc1cc(C)c2oc(C(=O)Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)cc(=O)c2c1 ZINC000002197663 194158114 /nfs/dbraw/zinc/15/81/14/194158114.db2.gz SYFVQIUVOIGUPR-UHFFFAOYSA-N 0 2 455.517 3.919 50 0 JHAALN CCOc1cc2[nH]c(=S)n(CCCC(=O)NCc3ccc4c(c3)OCO4)c(=O)c2cc1OCC ZINC000003010277 194203993 /nfs/dbraw/zinc/20/39/93/194203993.db2.gz XMEBXKKWMSUWIJ-UHFFFAOYSA-N 0 2 485.562 3.682 50 0 JHAALN O=C(c1ccc2c(c1)[nH]c(=S)n(Cc1ccccc1)c2=O)N1CCN(c2ccccc2)CC1 ZINC000003630003 194344206 /nfs/dbraw/zinc/34/42/06/194344206.db2.gz NUGPTNHELXXXSQ-UHFFFAOYSA-N 0 2 456.571 3.696 50 0 JHAALN COc1cc(OC)c(NS(=O)(=O)c2c(C)n(C)c(C)c2C(=O)N2CCCCC2)cc1Cl ZINC000009684939 194891570 /nfs/dbraw/zinc/89/15/70/194891570.db2.gz XLSVFLKQQGRDFB-UHFFFAOYSA-N 0 2 469.991 3.739 50 0 JHAALN COc1ccccc1[C@H](C)NC(=O)c1ccc(NC(=O)C[C@H]2SC(N3CCCC3)=NC2=O)cc1 ZINC000009952539 195034477 /nfs/dbraw/zinc/03/44/77/195034477.db2.gz VJJIYISJLMYZQW-HRAATJIYSA-N 0 2 480.590 3.609 50 0 JHAALN COc1ccccc1[C@H](C)NC(=O)c1ccc(NC(=O)CC2SC(N3CCCC3)=NC2=O)cc1 ZINC000009952539 195034480 /nfs/dbraw/zinc/03/44/80/195034480.db2.gz VJJIYISJLMYZQW-HRAATJIYSA-N 0 2 480.590 3.609 50 0 JHAALN CCOc1ccc(NC(=O)CSc2nnc(-c3cc(C)ccc3NC(C)=O)c(=O)[nH]2)cc1 ZINC000021882682 521066414 /nfs/dbraw/zinc/06/64/14/521066414.db2.gz PKPQEGLAIOWHBT-UHFFFAOYSA-N 0 2 453.524 3.641 50 0 JHAALN CCOc1ccccc1NS(=O)(=O)c1cc(-c2c(CC)nn3c2NC(=O)CCC3=O)ccc1OC ZINC000033276755 521553985 /nfs/dbraw/zinc/55/39/85/521553985.db2.gz YBYFVIGFQLRERV-UHFFFAOYSA-N 0 2 498.561 3.693 50 0 JHAALN COc1cc(NS(=O)(=O)c2ccc(/C=C/c3onc(C)c3NC(C)=O)s2)cc(OC)c1OC ZINC000033306426 522752340 /nfs/dbraw/zinc/75/23/40/522752340.db2.gz BYORXAOGAONAKM-SOFGYWHQSA-N 0 2 493.563 4.000 50 0 JHAALN Cc1cc(C)n(Cc2ccc(-c3nc4c5c(ncn4n3)Oc3n[nH]c(C)c3[C@@H]5c3cnn(C)c3)cc2)n1 ZINC000022750484 524536027 /nfs/dbraw/zinc/53/60/27/524536027.db2.gz YALLJCRQWVWVRM-NRFANRHFSA-N 0 2 492.547 3.704 50 0 JHAALN COc1ccc(NC(=O)[C@H](C)Sc2nnc(-c3cccc(C)c3NC(C)=O)c(=O)[nH]2)cc1 ZINC000044803232 524606948 /nfs/dbraw/zinc/60/69/48/524606948.db2.gz BEQIQWRTRGLCNW-ZDUSSCGKSA-N 0 2 453.524 3.639 50 0 JHAALN COc1cccc(COc2ccc(-c3nnc(CCC(=O)NCC(C)C)c(=O)[nH]3)cc2OC)c1 ZINC000034766713 526061777 /nfs/dbraw/zinc/06/17/77/526061777.db2.gz UTVBOFZELMUXQI-UHFFFAOYSA-N 0 2 466.538 3.545 50 0 JHAALN O=C(COc1ccc(Br)cc1)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC000000858380 553801331 /nfs/dbraw/zinc/80/13/31/553801331.db2.gz GWBODPURLDBKRE-UHFFFAOYSA-N 0 2 468.354 3.724 50 0 JHAALN COc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc4ccccc4c3)cc2)nc(OC)n1 ZINC000000945492 553879361 /nfs/dbraw/zinc/87/93/61/553879361.db2.gz YZSYEZNELJTTJC-UHFFFAOYSA-N 0 2 464.503 3.700 50 0 JHAALN Cc1cc(NS(=O)(=O)c2ccc(NC(=O)COc3ccccc3Br)cc2)no1 ZINC000000958622 553885072 /nfs/dbraw/zinc/88/50/72/553885072.db2.gz DQTKSEBXDYEUEY-UHFFFAOYSA-N 0 2 466.313 3.564 50 0 JHAALN O=C(COC(=O)c1ccccc1NS(=O)(=O)c1cccs1)NCc1ccc(Cl)cc1 ZINC000002653337 554269355 /nfs/dbraw/zinc/26/93/55/554269355.db2.gz SWNPNFZTQVPNJI-UHFFFAOYSA-N 0 2 464.952 3.676 50 0 JHAALN COc1ccc(CCn2c(=O)c3ccc(C(=O)NCc4cccnc4)cc3[nH]c2=S)cc1OC ZINC000002971428 554414110 /nfs/dbraw/zinc/41/41/10/554414110.db2.gz JLUFLNFMLBZBJO-UHFFFAOYSA-N 0 2 476.558 3.644 50 0 JHAALN O=C(c1ccc2c(c1)[nH]c(=S)n(Cc1ccc3c(c1)OCO3)c2=O)N1CCc2ccccc21 ZINC000003051875 554424450 /nfs/dbraw/zinc/42/44/50/554424450.db2.gz MJJAJUHGRQSGSE-UHFFFAOYSA-N 0 2 457.511 3.665 50 0 JHAALN O=C(NCc1ccc(F)cc1)c1cc(I)cc(I)c1O ZINC000008782164 554679417 /nfs/dbraw/zinc/67/94/17/554679417.db2.gz QEVBYHQFBYRSIC-UHFFFAOYSA-N 0 2 497.045 3.671 50 0 JHAALN CCc1ccc2oc(C(=O)Nc3ccc(S(=O)(=O)Nc4cc(C)nc(C)n4)cc3)cc(=O)c2c1 ZINC000008845874 554743978 /nfs/dbraw/zinc/74/39/78/554743978.db2.gz FWARLSAAATXGJQ-UHFFFAOYSA-N 0 2 478.530 3.815 50 0 JHAALN C[C@@H]1C[C@@H](C)CN(C(=O)c2cccc(NC(=O)C[C@H]3SC(N4CCCCC4)=NC3=O)c2)C1 ZINC000008861975 554759327 /nfs/dbraw/zinc/75/93/27/554759327.db2.gz IOMSCYBVXGWVKX-MBOZVWFJSA-N 0 2 456.612 3.617 50 0 JHAALN C[C@@H]1C[C@@H](C)CN(C(=O)c2cccc(NC(=O)CC3SC(N4CCCCC4)=NC3=O)c2)C1 ZINC000008861975 554759330 /nfs/dbraw/zinc/75/93/30/554759330.db2.gz IOMSCYBVXGWVKX-MBOZVWFJSA-N 0 2 456.612 3.617 50 0 JHAALN Cc1cc(C)c2c(=O)cc(C(=O)Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)oc2c1 ZINC000009184857 554957040 /nfs/dbraw/zinc/95/70/40/554957040.db2.gz OYBQTJDJOPEUNH-UHFFFAOYSA-N 0 2 455.517 3.919 50 0 JHAALN O=C(C[C@H]1SC(N2CCCC2)=NC1=O)Nc1ccc(C(=O)N[C@H]2CCCc3ccccc32)cc1 ZINC000009417059 555184607 /nfs/dbraw/zinc/18/46/07/555184607.db2.gz QRLWYRRCHYIKEQ-FCHUYYIVSA-N 0 2 476.602 3.916 50 0 JHAALN O=C(CC1SC(N2CCCC2)=NC1=O)Nc1ccc(C(=O)N[C@H]2CCCc3ccccc32)cc1 ZINC000009417059 555184610 /nfs/dbraw/zinc/18/46/10/555184610.db2.gz QRLWYRRCHYIKEQ-FCHUYYIVSA-N 0 2 476.602 3.916 50 0 JHAALN CCN(CC)C1=NC(=O)[C@H](CC(=O)Nc2cccc(C(=O)NCc3ccc(C)cc3)c2)S1 ZINC000009508331 555294678 /nfs/dbraw/zinc/29/46/78/555294678.db2.gz GDALBSKXEJZAFZ-FQEVSTJZSA-N 0 2 452.580 3.593 50 0 JHAALN 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ZINC000006531026 554549397 /nfs/dbraw/zinc/54/93/97/554549397.db2.gz YJNYMVSEUUODFE-UHFFFAOYSA-N 0 2 470.595 3.864 50 0 JHAALN O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1ccc(CSc2nc[nH]n2)cc1 ZINC000009126880 554921267 /nfs/dbraw/zinc/92/12/67/554921267.db2.gz CPXTUWIJFITACC-UHFFFAOYSA-N 0 2 472.577 3.607 50 0 JHAALN O=C(C[C@@H]1SC(N2CCCC2)=NC1=O)Nc1ccc(C(=O)N[C@@H]2CCCc3ccccc32)cc1 ZINC000009417078 555184678 /nfs/dbraw/zinc/18/46/78/555184678.db2.gz QRLWYRRCHYIKEQ-YADHBBJMSA-N 0 2 476.602 3.916 50 0 JHAALN O=C(CC1SC(N2CCCC2)=NC1=O)Nc1ccc(C(=O)N[C@@H]2CCCc3ccccc32)cc1 ZINC000009417078 555184682 /nfs/dbraw/zinc/18/46/82/555184682.db2.gz QRLWYRRCHYIKEQ-YADHBBJMSA-N 0 2 476.602 3.916 50 0 JHAALN COc1ccc(C(=O)[C@H](C)OC(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)c(OC)c1 ZINC000009511919 555301053 /nfs/dbraw/zinc/30/10/53/555301053.db2.gz XQWVYPXNRHDKHN-AWEZNQCLSA-N 0 2 475.544 3.994 50 0 JHAALN COc1ccc(Br)cc1S(=O)(=O)Nc1cc(Cl)ccc1N1CCOCC1 ZINC000009647657 555361490 /nfs/dbraw/zinc/36/14/90/555361490.db2.gz 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462.575 3.850 50 0 JHAALN O=C(C[C@H]1SC(N2CCCC2)=NC1=O)Nc1ccc(C(=O)Nc2ccc3c(c2)CCC3)cc1 ZINC000009781519 555501911 /nfs/dbraw/zinc/50/19/11/555501911.db2.gz XIMVXUWASKYLAT-OAQYLSRUSA-N 0 2 462.575 3.850 50 0 JHAALN O=C(CC1SC(N2CCCC2)=NC1=O)Nc1ccc(C(=O)Nc2ccc3c(c2)CCC3)cc1 ZINC000009781519 555501913 /nfs/dbraw/zinc/50/19/13/555501913.db2.gz XIMVXUWASKYLAT-OAQYLSRUSA-N 0 2 462.575 3.850 50 0 JHAALN O=C(Cc1csc(NS(=O)(=O)c2ccc(Cl)cc2)n1)NCc1c(F)cccc1F ZINC000009828542 555526059 /nfs/dbraw/zinc/52/60/59/555526059.db2.gz OUMFMOBATQDYHC-UHFFFAOYSA-N 0 2 457.911 3.734 50 0 JHAALN CC(=O)Nc1ccc(NC(=O)Cc2csc(NS(=O)(=O)c3ccc(Cl)cc3)n2)cc1 ZINC000009828549 555526560 /nfs/dbraw/zinc/52/65/60/555526560.db2.gz NWVGBUMNEBGIHY-UHFFFAOYSA-N 0 2 464.956 3.737 50 0 JHAALN O=C(Cc1csc(NS(=O)(=O)c2ccc(Cl)cc2)n1)NCCc1cc2ccccc2[nH]1 ZINC000013732667 555604359 /nfs/dbraw/zinc/60/43/59/555604359.db2.gz MAROUGBXZJVPBL-UHFFFAOYSA-N 0 2 474.995 3.980 50 0 JHAALN COc1ccc(C(=O)[C@H]2[C@H]3C(=O)NC(=O)[C@H]3[C@@H]3c4ccccc4C=CN23)cc1Br ZINC000020113609 555651019 /nfs/dbraw/zinc/65/10/19/555651019.db2.gz BTRFMWIQOUHVAV-YDZRNGNQSA-N 0 2 453.292 3.779 50 0 biogenic JHAALN CCNc1ccc(S(=O)(=O)N(C)C)cc1NS(=O)(=O)c1cc(C(F)(F)F)ccc1Cl ZINC000010512468 555722197 /nfs/dbraw/zinc/72/21/97/555722197.db2.gz LUFXGRHDNFFRMH-UHFFFAOYSA-N 0 2 485.937 3.842 50 0 JHAALN Cc1cnc(NC(=O)c2cccc(NC(=O)C[C@H]3SC(N4CCCCC4)=NC3=O)c2)s1 ZINC000010624337 555729631 /nfs/dbraw/zinc/72/96/31/555729631.db2.gz WDMHWLICSBLLAP-MRXNPFEDSA-N 0 2 457.581 3.516 50 0 JHAALN Cc1cnc(NC(=O)c2cccc(NC(=O)CC3SC(N4CCCCC4)=NC3=O)c2)s1 ZINC000010624337 555729635 /nfs/dbraw/zinc/72/96/35/555729635.db2.gz WDMHWLICSBLLAP-MRXNPFEDSA-N 0 2 457.581 3.516 50 0 JHAALN O=C(COc1ccccc1/C=C1\C(=O)NC(=O)N(c2ccc(O)cc2)C1=O)Nc1ccccc1Cl ZINC000015230976 555889573 /nfs/dbraw/zinc/88/95/73/555889573.db2.gz KVQKQJKBXNOHQY-QGOAFFKASA-N 0 2 491.887 3.730 50 0 JHAALN CCc1nc2n(n1)C(=O)C([C@@H](c1ccc(Cl)c(Cl)c1)N1CCN(C(C)=O)CC1)S2 ZINC000012341959 555954328 /nfs/dbraw/zinc/95/43/28/555954328.db2.gz NALDTNMYLRDTSF-MRXNPFEDSA-N 0 2 454.383 3.619 50 0 JHAALN CCc1nc2sc([C@@H](c3ccc(OC)cc3)N3CC[NH+](Cc4ccccc4)CC3)c([O-])n2n1 ZINC000022854733 555961168 /nfs/dbraw/zinc/96/11/68/555961168.db2.gz HZWWMMFBZHCPGQ-JOCHJYFZSA-N 0 2 463.607 3.975 50 0 JHAALN COc1ccccc1CNc1nc2ccccc2nc1NS(=O)(=O)c1ccc2c(c1)OCCO2 ZINC000012552079 556034666 /nfs/dbraw/zinc/03/46/66/556034666.db2.gz LUGSYSRADYIVII-UHFFFAOYSA-N 0 2 478.530 3.823 50 0 JHAALN O=C(CCc1csc(NS(=O)(=O)c2ccc(F)cc2)n1)NCCc1c[nH]c2ccccc12 ZINC000016848420 556169976 /nfs/dbraw/zinc/16/99/76/556169976.db2.gz FIWFRTZPKOQLRX-UHFFFAOYSA-N 0 2 472.567 3.856 50 0 JHAALN CCOC(=O)[C@H]1CCCN(c2nc3ccccc3nc2NS(=O)(=O)c2ccc(C)cc2)C1 ZINC000013100545 556299813 /nfs/dbraw/zinc/29/98/13/556299813.db2.gz JRLUUFLSTAZDMM-KRWDZBQOSA-N 0 2 454.552 3.519 50 0 JHAALN Cc1nc(NS(=O)(=O)c2ccc(C)cc2)sc1NC(=O)OCCNC(=O)Nc1ccccc1 ZINC000028628422 556337932 /nfs/dbraw/zinc/33/79/32/556337932.db2.gz GRXSZEVMEXTVCY-UHFFFAOYSA-N 0 2 489.579 3.931 50 0 JHAALN O=C(C[C@H]1SC(N2CCCCC2)=NC1=O)Nc1ccc(C(=O)NCCc2ccc(F)cc2)cc1 ZINC000032727062 556476403 /nfs/dbraw/zinc/47/64/03/556476403.db2.gz BNGSVQUDLUIISE-OAQYLSRUSA-N 0 2 482.581 3.611 50 0 JHAALN O=C(CC1SC(N2CCCCC2)=NC1=O)Nc1ccc(C(=O)NCCc2ccc(F)cc2)cc1 ZINC000032727062 556476408 /nfs/dbraw/zinc/47/64/08/556476408.db2.gz BNGSVQUDLUIISE-OAQYLSRUSA-N 0 2 482.581 3.611 50 0 JHAALN CN(Cc1ccc(F)cc1)C(=O)c1cccc(NC(=O)C[C@H]2SC(N3CCCCC3)=NC2=O)c1 ZINC000032727346 556476421 /nfs/dbraw/zinc/47/64/21/556476421.db2.gz QGKIYBDYVJIECQ-OAQYLSRUSA-N 0 2 482.581 3.910 50 0 JHAALN CN(Cc1ccc(F)cc1)C(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 ZINC000032727346 556476425 /nfs/dbraw/zinc/47/64/25/556476425.db2.gz QGKIYBDYVJIECQ-OAQYLSRUSA-N 0 2 482.581 3.910 50 0 JHAALN Cc1ccccc1NS(=O)(=O)c1ccc2[nH]cc(C(=O)N(C)Cc3ccco3)c(=O)c2c1 ZINC000008584652 562940667 /nfs/dbraw/zinc/94/06/67/562940667.db2.gz XYENWAXMXSMTPB-UHFFFAOYSA-N 0 2 451.504 3.503 50 0 JHAALN O=C(COc1ccc(F)cc1Br)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC000032999870 569613878 /nfs/dbraw/zinc/61/38/78/569613878.db2.gz SFFSIMSRKVRELN-UHFFFAOYSA-N 0 2 486.344 3.863 50 0 JHAALN CC(=O)Nc1ccccc1-c1nnc(SCC(=O)Nc2cccc(Br)c2)[nH]c1=O ZINC000064774882 569627139 /nfs/dbraw/zinc/62/71/39/569627139.db2.gz VMAQRMUCMBHWLC-UHFFFAOYSA-N 0 2 474.340 3.696 50 0 JHAALN CCCc1nn2c(c1-c1ccc(OC)c(S(=O)(=O)Nc3ccccc3OC)c1)NC(=O)CCC2=O ZINC000065020757 569648327 /nfs/dbraw/zinc/64/83/27/569648327.db2.gz IROONWQBKKFURJ-UHFFFAOYSA-N 0 2 498.561 3.693 50 0 JHAALN CC[C@@H](C)NC(=O)CCc1nnc(-c2ccc(OCc3cccc(OC)c3)c(OC)c2)[nH]c1=O ZINC000034766721 569658627 /nfs/dbraw/zinc/65/86/27/569658627.db2.gz LYPOAZLXEZKONQ-MRXNPFEDSA-N 0 2 466.538 3.688 50 0 JHAALN COc1ccccc1CCNC(=O)CCc1nnc(-c2ccc(OCC(C)C)c(OC)c2)[nH]c1=O ZINC000034767278 569658714 /nfs/dbraw/zinc/65/87/14/569658714.db2.gz RGYVAGJCINYJDB-UHFFFAOYSA-N 0 2 480.565 3.588 50 0 JHAALN O=C(c1nc(-c2csc(S(=O)(=O)Nc3ccc(F)c(Cl)c3)c2)no1)N1CCCC1 ZINC000065097446 569661227 /nfs/dbraw/zinc/66/12/27/569661227.db2.gz COVPKMYSFDHSES-UHFFFAOYSA-N 0 2 456.908 3.627 50 0 JHAALN COc1ccc(F)cc1S(=O)(=O)Nc1ccc2c(c1)N(S(=O)(=O)c1ccccc1)CCC2 ZINC000035587819 569705018 /nfs/dbraw/zinc/70/50/18/569705018.db2.gz SXHNQBGSOJMTFY-UHFFFAOYSA-N 0 2 476.551 3.777 50 0 JHAALN O=C(C[C@H](c1cccc(O)c1)c1c(O)cc(=O)c2c(O)cc(-c3ccccc3)oc1-2)N1CCOCC1 ZINC000096114223 569733239 /nfs/dbraw/zinc/73/32/39/569733239.db2.gz CIMXJXULCKARBA-HXUWFJFHSA-N 0 2 487.508 3.958 50 0 biogenic JHAALN CC(=O)Nc1ccc(N2C(=O)C[C@@H](c3c(C)[nH]n(-c4nc5ccccc5s4)c3=O)C2=O)cc1 ZINC000101503347 569801060 /nfs/dbraw/zinc/80/10/60/569801060.db2.gz KKIJYKVLKYSJDO-INIZCTEOSA-N 0 2 461.503 3.502 50 0 JHAALN CCOC(=O)[C@@H](C(=O)CSc1nnc(-c2ccc(Cl)cc2)n1C)c1nc(C)cs1 ZINC000103034033 569832232 /nfs/dbraw/zinc/83/22/32/569832232.db2.gz PHOCMPPNCPMKDW-HNNXBMFYSA-N 0 2 450.973 3.909 50 0 JHAALN CCOc1ccc(NC(=S)N2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4CC)CC2)cc1 ZINC000001049589 194009517 /nfs/dbraw/zinc/00/95/17/194009517.db2.gz NDOFRLHJFQJEGS-UHFFFAOYSA-N 0 2 498.580 3.776 50 0 JHAALN O=C(C[C@]1(O)C(=O)Nc2ccc(Br)cc21)c1cc(Br)c(Br)o1 ZINC000001320412 194083987 /nfs/dbraw/zinc/08/39/87/194083987.db2.gz XDMLLRQJWJDLFV-CQSZACIVSA-N 0 2 493.933 3.980 50 0 JHAALN CCOc1cc2[nH]c(=S)n(CCC(=O)NCc3ccc(OC)cc3)c(=O)c2cc1OCC ZINC000003010325 194203835 /nfs/dbraw/zinc/20/38/35/194203835.db2.gz ONAHMTVEBZDWKZ-UHFFFAOYSA-N 0 2 457.552 3.572 50 0 JHAALN CCOC(=O)C1=C(CSc2nc(C=Cc3ccccc3)n[nH]2)NC(=O)N[C@H]1c1ccc(OC)cc1 ZINC000012835310 195151414 /nfs/dbraw/zinc/15/14/14/195151414.db2.gz XZWNYVACCGBDFN-UNJYKCMZSA-N 0 2 491.573 3.947 50 0 JHAALN CCOc1cc2[nH]c(=S)n(CCCCC(=O)NCc3ccccn3)c(=O)c2cc1OCC ZINC000020644734 195194872 /nfs/dbraw/zinc/19/48/72/195194872.db2.gz IUGTTXLOKFAGTQ-UHFFFAOYSA-N 0 2 456.568 3.738 50 0 JHAALN CC(C)COc1ccc(-c2nnc(CCC(=O)N3CCN(c4ccc(F)cc4)CC3)c(=O)[nH]2)cc1 ZINC000034763989 519762103 /nfs/dbraw/zinc/76/21/03/519762103.db2.gz CHTIVDFEBJVKRS-UHFFFAOYSA-N 0 2 479.556 3.700 50 0 JHAALN COC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)OC(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)c1C ZINC000022467323 521750147 /nfs/dbraw/zinc/75/01/47/521750147.db2.gz RLUNWWRJJOVMRG-CQSZACIVSA-N 0 2 490.559 3.709 50 0 JHAALN COc1cc(NC(=O)[C@@H](C)Sc2nnc(-c3cc(C)ccc3NC(C)=O)c(=O)[nH]2)cc(OC)c1 ZINC000021882674 522705715 /nfs/dbraw/zinc/70/57/15/522705715.db2.gz IDNCCIHAKQFJCM-CYBMUJFWSA-N 0 2 483.550 3.648 50 0 JHAALN Cc1ccc(C)c(S(=O)(=O)Nc2ccc3nnc(-c4cccc(Br)c4)n3n2)c1 ZINC000033277247 524194540 /nfs/dbraw/zinc/19/45/40/524194540.db2.gz LBVKITGBLDEBEW-UHFFFAOYSA-N 0 2 458.341 3.971 50 0 JHAALN COc1ccc(NS(=O)(=O)c2c(C)nn(-c3ccc(-c4ccccc4)nn3)c2C)cc1OC ZINC000033307955 524684379 /nfs/dbraw/zinc/68/43/79/524684379.db2.gz SFSJCHGQWPNDGW-UHFFFAOYSA-N 0 2 465.535 3.764 50 0 JHAALN C[C@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC000008660761 524902202 /nfs/dbraw/zinc/90/22/02/524902202.db2.gz JPFVMXRPOCQYFR-NSDYXAQKSA-N 0 2 488.635 3.604 50 0 JHAALN Cc1cc(NS(=O)(=O)c2ccc(NC(=O)[C@H](C)NC(=O)Cc3cccc4ccccc43)cc2)no1 ZINC000002641934 525287031 /nfs/dbraw/zinc/28/70/31/525287031.db2.gz BQKCSSFADGRZLX-KRWDZBQOSA-N 0 2 492.557 3.623 50 0 JHAALN O=C([O-])c1cc(NS(=O)(=O)c2ccccc2Cl)ccc1N1CCN(c2cccc[nH+]2)CC1 ZINC000033253035 526354554 /nfs/dbraw/zinc/35/45/54/526354554.db2.gz OHWSWMWJLVIFSB-UHFFFAOYSA-N 0 2 472.954 3.561 50 0 JHAALN Cc1[nH]ncc1CNC(=O)c1cccc(NC(=O)c2nnc(COc3cccc(C)c3)s2)c1 ZINC000033027424 526551905 /nfs/dbraw/zinc/55/19/05/526551905.db2.gz PYXCZRZAJBDZAU-UHFFFAOYSA-N 0 2 462.535 3.639 50 0 JHAALN COc1cccc(N(CC(=O)Nc2ccc(OC)c(OC)c2)S(=O)(=O)c2ccccc2)c1 ZINC000000652917 553733685 /nfs/dbraw/zinc/73/36/85/553733685.db2.gz HTTGGKDCWJNJGA-UHFFFAOYSA-N 0 2 456.520 3.546 50 0 JHAALN O=C(COc1ccccc1Br)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC000000943119 553877855 /nfs/dbraw/zinc/87/78/55/553877855.db2.gz PQZRQVMVAXBRIS-UHFFFAOYSA-N 0 2 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CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC[C@H](Cc4ccc(OC)c(OC)c4)O3)cc21 ZINC000002323981 554148442 /nfs/dbraw/zinc/14/84/42/554148442.db2.gz APYPZMARWLPBIL-OAHLLOKOSA-N 0 2 456.470 3.629 50 0 JHAALN Cc1cc(NS(=O)(=O)c2ccc(NC(=O)COc3ccc(Br)cc3)cc2)nc(C)n1 ZINC000002369357 554169699 /nfs/dbraw/zinc/16/96/99/554169699.db2.gz NTQAFNWAXKBSOX-UHFFFAOYSA-N 0 2 491.367 3.674 50 0 JHAALN Cc1ccnc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3cc(Cl)ccc3Cl)cc2)n1 ZINC000002377057 554173994 /nfs/dbraw/zinc/17/39/94/554173994.db2.gz PABRUQSGNFNZMJ-UHFFFAOYSA-N 0 2 473.363 3.693 50 0 JHAALN O=C(CCCCCn1c(=O)c2cc3c(cc2[nH]c1=S)OCO3)N1CCc2ccccc2C1 ZINC000002974385 554415025 /nfs/dbraw/zinc/41/50/25/554415025.db2.gz RYBNRSNRAJJBOO-UHFFFAOYSA-N 0 2 451.548 3.933 50 0 JHAALN O=C(C[C@H]1SC(N2CCCCC2)=NC1=O)Nc1cccc(C(=O)N[C@@H]2CCc3ccccc32)c1 ZINC000009050649 554871995 /nfs/dbraw/zinc/87/19/95/554871995.db2.gz DSVNFXZNGBKSLI-FGZHOGPDSA-N 0 2 476.602 3.916 50 0 JHAALN O=C(CC1SC(N2CCCCC2)=NC1=O)Nc1cccc(C(=O)N[C@@H]2CCc3ccccc32)c1 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KBOMDUGLPHOAOV-HSZRJFAPSA-N 0 2 454.486 3.522 50 0 biogenic JHAALN O=C1c2cccnc2C(=O)N1Cc1ccc(S(=O)(=O)Nc2cccc(Br)c2)s1 ZINC000009153264 554942696 /nfs/dbraw/zinc/94/26/96/554942696.db2.gz GYETVJUCDUOAQV-UHFFFAOYSA-N 0 2 478.349 3.503 50 0 JHAALN Cc1ccc(N2C[C@H](C(=O)Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)CC2=O)cc1C ZINC000009356479 555121670 /nfs/dbraw/zinc/12/16/70/555121670.db2.gz KRZNGUHLKHPDTQ-MRXNPFEDSA-N 0 2 470.576 3.552 50 0 JHAALN O=C(CCc1nc(-c2ccc(F)cc2)no1)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC000009367418 555129422 /nfs/dbraw/zinc/12/94/22/555129422.db2.gz FSCZPGKMTPVLNT-UHFFFAOYSA-N 0 2 473.511 3.704 50 0 JHAALN O=C(Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1cc(-c2cc(Cl)ccc2O)n[nH]1 ZINC000009446468 555219558 /nfs/dbraw/zinc/21/95/58/555219558.db2.gz XZCDLHFPKJAKSU-UHFFFAOYSA-N 0 2 460.943 3.863 50 0 JHAALN O=C(c1cccs1)N1CCN(C(=O)c2ccc(NS(=O)(=O)c3ccc(Cl)s3)cc2)CC1 ZINC000009468763 555249176 /nfs/dbraw/zinc/24/91/76/555249176.db2.gz NRRVERVHXVRXQK-UHFFFAOYSA-N 0 2 496.035 3.862 50 0 JHAALN CCOc1ccc(OCC)c(S(=O)(=O)Nc2ccc(-c3ccc(S(=O)(=O)CC)nn3)cc2)c1 ZINC000009650660 555362201 /nfs/dbraw/zinc/36/22/01/555362201.db2.gz CUWDDTDGFFWDKW-UHFFFAOYSA-N 0 2 491.591 3.535 50 0 JHAALN Cc1ccc(-c2noc(CCC(=O)Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)n2)cc1 ZINC000009592330 555406721 /nfs/dbraw/zinc/40/67/21/555406721.db2.gz AZEHPHPDARACBS-UHFFFAOYSA-N 0 2 469.548 3.874 50 0 JHAALN O=C(NC[C@H](O)c1ccccc1)c1ccc2nc(NS(=O)(=O)c3ccccc3)sc2c1 ZINC000013690022 555583833 /nfs/dbraw/zinc/58/38/33/555583833.db2.gz COAHJAHKXSBBTJ-IBGZPJMESA-N 0 2 453.545 3.561 50 0 JHAALN COc1ccc(S(=O)(=O)Nc2nc3ccc(C(=O)NCCc4ccco4)cc3s2)cc1 ZINC000013720804 555596363 /nfs/dbraw/zinc/59/63/63/555596363.db2.gz JTYKDLFTGAIFNK-UHFFFAOYSA-N 0 2 457.533 3.671 50 0 JHAALN O=C(C[C@@H]1SC(N2CCCCC2)=NC1=O)Nc1cccc(C(=O)N2CCC[C@H](C(F)(F)F)C2)c1 ZINC000010287883 555673776 /nfs/dbraw/zinc/67/37/76/555673776.db2.gz GZBIVDRLOSEIAK-WMZOPIPTSA-N 0 2 496.555 3.914 50 0 JHAALN O=C(CC1SC(N2CCCCC2)=NC1=O)Nc1cccc(C(=O)N2CCC[C@H](C(F)(F)F)C2)c1 ZINC000010287883 555673780 /nfs/dbraw/zinc/67/37/80/555673780.db2.gz GZBIVDRLOSEIAK-WMZOPIPTSA-N 0 2 496.555 3.914 50 0 JHAALN COc1cc(NC(=O)c2ccc3c(c2)[nH]c(=S)n(Cc2ccco2)c3=O)cc(OC)c1OC ZINC000014064691 555675280 /nfs/dbraw/zinc/67/52/80/555675280.db2.gz CKUJFQLUWJKQHQ-UHFFFAOYSA-N 0 2 467.503 3.605 50 0 JHAALN CN(Cc1cccc(F)c1)C(=O)c1ccc(NC(=O)C[C@@H]2SC(N3CCCC3)=NC2=O)cc1 ZINC000014226854 555735023 /nfs/dbraw/zinc/73/50/23/555735023.db2.gz PTLBCTGXDAYYTC-FQEVSTJZSA-N 0 2 468.554 3.520 50 0 JHAALN CN(Cc1cccc(F)c1)C(=O)c1ccc(NC(=O)CC2SC(N3CCCC3)=NC2=O)cc1 ZINC000014226854 555735027 /nfs/dbraw/zinc/73/50/27/555735027.db2.gz PTLBCTGXDAYYTC-FQEVSTJZSA-N 0 2 468.554 3.520 50 0 JHAALN COc1ccccc1NS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(F)c(F)c2)cc1 ZINC000020275063 555749732 /nfs/dbraw/zinc/74/97/32/555749732.db2.gz MBIAAPGKRJHUOK-UHFFFAOYSA-N 0 2 454.476 3.575 50 0 JHAALN O=C1C([C@H](c2ccc(Br)cc2)N2CCOCC2)Sc2nc(-c3ccco3)nn21 ZINC000022852085 555958828 /nfs/dbraw/zinc/95/88/28/555958828.db2.gz SIFVSOCWLVYJOI-HNNXBMFYSA-N 0 2 461.341 3.941 50 0 JHAALN CC(=O)N1CCN([C@@H](c2ccc(Cl)cc2)C2Sc3nc(-c4ccco4)nn3C2=O)CC1 ZINC000022851999 555958889 /nfs/dbraw/zinc/95/88/89/555958889.db2.gz QSISVOZPUIDHIQ-KRWDZBQOSA-N 0 2 457.943 3.663 50 0 JHAALN CCc1nc2sc([C@H](c3ccc(OC)cc3)N3CC[NH+](Cc4ccccc4)CC3)c([O-])n2n1 ZINC000022854731 555961171 /nfs/dbraw/zinc/96/11/71/555961171.db2.gz HZWWMMFBZHCPGQ-QFIPXVFZSA-N 0 2 463.607 3.975 50 0 JHAALN Cc1[nH+]c2ccccc2n1CCNC(=O)c1ccccc1[N-]S(=O)(=O)c1ccc(F)cc1 ZINC000023042628 556001800 /nfs/dbraw/zinc/00/18/00/556001800.db2.gz BGPNXKAZZQUVSL-UHFFFAOYSA-N 0 2 452.511 3.715 50 0 JHAALN CCOCc1ccc(CNC(=O)c2cccc(NC(=O)C[C@H]3SC(N(CC)CC)=NC3=O)c2)cc1 ZINC000023150746 556023814 /nfs/dbraw/zinc/02/38/14/556023814.db2.gz AQXHYCGFSFOMHM-JOCHJYFZSA-N 0 2 496.633 3.822 50 0 JHAALN CCOCc1ccc(CNC(=O)c2cccc(NC(=O)CC3SC(N(CC)CC)=NC3=O)c2)cc1 ZINC000023150746 556023816 /nfs/dbraw/zinc/02/38/16/556023816.db2.gz AQXHYCGFSFOMHM-JOCHJYFZSA-N 0 2 496.633 3.822 50 0 JHAALN O=C(CCc1csc(NS(=O)(=O)c2ccc(F)cc2)n1)NCCc1ccc(F)cc1 ZINC000016848446 556169901 /nfs/dbraw/zinc/16/99/01/556169901.db2.gz PHCWSEJMHSEASD-UHFFFAOYSA-N 0 2 451.520 3.514 50 0 JHAALN Cc1cc(C)nc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)cc2)n1 ZINC000013042070 556248354 /nfs/dbraw/zinc/24/83/54/556248354.db2.gz IKXFSVUEYUFJBO-UHFFFAOYSA-N 0 2 474.608 3.993 50 0 JHAALN Cc1cc(NS(=O)(=O)c2ccc(NC(=O)COCc3nc4ccccc4s3)cc2)nc(C)n1 ZINC000032740546 556480153 /nfs/dbraw/zinc/48/01/53/556480153.db2.gz YDSDHTOEBDZAIS-UHFFFAOYSA-N 0 2 483.575 3.659 50 0 JHAALN O=C([O-])c1ccc(N2CC[NH+](Cc3cccc(F)c3)CC2)c(NS(=O)(=O)c2cccc(F)c2)c1 ZINC000032962002 569602641 /nfs/dbraw/zinc/60/26/41/569602641.db2.gz NQFDXPBYSFAWPE-UHFFFAOYSA-N 0 2 487.528 3.786 50 0 JHAALN Cc1cccc(NC(=O)C[NH+]2CCN(c3ccc(NC(=O)c4ccc(F)cc4)c(C(=O)[O-])c3)CC2)c1 ZINC000064589476 569621059 /nfs/dbraw/zinc/62/10/59/569621059.db2.gz LQYNXOHVBZRUPD-UHFFFAOYSA-N 0 2 490.535 3.845 50 0 JHAALN CC(C)C(=O)Nc1ccccc1-c1nnc(S[C@@H](C)C(=O)N2CCc3ccccc32)[nH]c1=O ZINC000064774635 569626870 /nfs/dbraw/zinc/62/68/70/569626870.db2.gz PKHNHZUJEIWDBC-HNNXBMFYSA-N 0 2 463.563 3.909 50 0 JHAALN CC[C@@H](Sc1nnc(-c2ccccc2NC(C)=O)c(=O)[nH]1)C(=O)Nc1cc(F)ccc1F ZINC000064774693 569626916 /nfs/dbraw/zinc/62/69/16/569626916.db2.gz RCDFKINBRRKQDJ-QGZVFWFLSA-N 0 2 459.478 3.990 50 0 JHAALN Cc1nc(-c2cc(S(=O)(=O)Nc3cccc(C)n3)c(C)n2C)sc1C(=O)N1CCC(C)CC1 ZINC000065036164 569653192 /nfs/dbraw/zinc/65/31/92/569653192.db2.gz BILQUJBGEJGWQL-UHFFFAOYSA-N 0 2 487.651 4.142 50 0 JHAALN Cc1nc(-c2cc(S(=O)(=O)Nc3cc(C)ccn3)c(C)n2C)sc1C(=O)N1CCCCCC1 ZINC000065036302 569653334 /nfs/dbraw/zinc/65/33/34/569653334.db2.gz ZAIBZMYUPBFTTJ-UHFFFAOYSA-N 0 2 487.651 4.286 50 0 JHAALN O=C(CCc1nnc(-c2ccc(OCc3cccc(F)c3)cc2)[nH]c1=O)NCc1ccncc1 ZINC000034763136 569658070 /nfs/dbraw/zinc/65/80/70/569658070.db2.gz UDAYCIULMAPFFQ-UHFFFAOYSA-N 0 2 459.481 3.606 50 0 JHAALN COc1ccc(CCNC(=O)CCc2nnc(-c3ccc(OCC(C)C)cc3)[nH]c2=O)cc1OC ZINC000034763890 569658225 /nfs/dbraw/zinc/65/82/25/569658225.db2.gz QYHVADRLVONZRK-UHFFFAOYSA-N 0 2 480.565 3.588 50 0 JHAALN COc1cc(-c2nnc(CCC(=O)NCCc3ccccc3)c(=O)[nH]2)ccc1OCC(C)C ZINC000034767237 569658786 /nfs/dbraw/zinc/65/87/86/569658786.db2.gz ZDKKYSFOOUMTLX-UHFFFAOYSA-N 0 2 450.539 3.579 50 0 JHAALN O=C(c1nc(-c2csc(S(=O)(=O)Nc3ccc(C(F)(F)F)cc3)c2)no1)N1CCCC1 ZINC000065097443 569661136 /nfs/dbraw/zinc/66/11/36/569661136.db2.gz PSKSZHIFTRQEBZ-UHFFFAOYSA-N 0 2 472.470 3.854 50 0 JHAALN Cc1cc(Cl)ccc1NS(=O)(=O)c1cc(-c2noc(C(=O)N3CCCC3)n2)cs1 ZINC000065097349 569661140 /nfs/dbraw/zinc/66/11/40/569661140.db2.gz COWOZFQVKDWWOI-UHFFFAOYSA-N 0 2 452.945 3.797 50 0 JHAALN CCc1noc(NC(C)=O)c1-c1ccc(OC)c(S(=O)(=O)Nc2ccc(OC)cc2OC)c1 ZINC000065116094 569666118 /nfs/dbraw/zinc/66/61/18/569666118.db2.gz BAXGIFODDBLCSY-UHFFFAOYSA-N 0 2 475.523 3.689 50 0 JHAALN CCOC(=O)c1ccc(NS(=O)(=O)c2cc(-c3c(C)noc3NC(C)=O)ccc2OC)cc1 ZINC000065115990 569666223 /nfs/dbraw/zinc/66/62/23/569666223.db2.gz UZZDIQSPDBPJGC-UHFFFAOYSA-N 0 2 473.507 3.595 50 0 JHAALN CCOc1ccccc1NS(=O)(=O)c1cc(-c2nc(C)c(C(=O)N3CCCC3)s2)n(C)c1 ZINC000065137439 569668201 /nfs/dbraw/zinc/66/82/01/569668201.db2.gz ZGJIFGNTFQNYDV-UHFFFAOYSA-N 0 2 474.608 3.893 50 0 JHAALN CC[C@H](Sc1nnc(-c2ccccc2NC(C)=O)c(=O)[nH]1)C(=O)Nc1ccc(OC)cc1 ZINC000035377882 569685326 /nfs/dbraw/zinc/68/53/26/569685326.db2.gz MIYZYPVNVFLVLL-SFHVURJKSA-N 0 2 453.524 3.721 50 0 JHAALN O=C(C[C@@H](c1cccnc1)c1c(O)cc(=O)c2c(O)cc(-c3ccccc3)oc1-2)N1CCOCC1 ZINC000096114365 569733414 /nfs/dbraw/zinc/73/34/14/569733414.db2.gz FXHJUNNPAAJHAW-IBGZPJMESA-N 0 2 472.497 3.647 50 0 biogenic JHAALN CCc1[nH]n(-c2ccc(Cl)c(Cl)c2)c(=O)c1C1=C(N2CCOCC2)C(=O)N(CC(C)C)C1=O ZINC000035960926 569736602 /nfs/dbraw/zinc/73/66/02/569736602.db2.gz CHFNGBATZKSHPF-UHFFFAOYSA-N 0 2 493.391 3.515 50 0 JHAALN Cc1ccc(NC(NCc2cccnc2)=C2C(=O)NC(=O)N(c3ccc(C)cc3C)C2=O)cc1 ZINC000101378171 569795204 /nfs/dbraw/zinc/79/52/04/569795204.db2.gz KZCNYBGLPUCTQP-FCQUAONHSA-N 0 2 455.518 3.703 50 0 JHAALN COc1ccccc1CNC(Nc1ccccc1)=C1C(=O)NC(=O)N(c2ccccc2C)C1=O ZINC000101382538 569795426 /nfs/dbraw/zinc/79/54/26/569795426.db2.gz KAWUHFLRCIVREV-FCQUAONHSA-N 0 2 456.502 3.700 50 0 JHAALN Cn1c(O)c(C2=Nc3ccccc3S[C@@H](c3ccc(Br)cc3)C2)c(=O)n(C)c1=O ZINC000101494804 569800072 /nfs/dbraw/zinc/80/00/72/569800072.db2.gz OISKEYIJOHMFDZ-QGZVFWFLSA-N 0 2 472.364 3.910 50 0 JHAALN COc1cc(NS(=O)(=O)c2ccc(NC(=O)c3cc(Cl)sc3Cl)cc2)nc(OC)n1 ZINC000001770500 194136486 /nfs/dbraw/zinc/13/64/86/194136486.db2.gz KASXIYDGTGFDDE-UHFFFAOYSA-N 0 2 489.362 3.915 50 0 JHAALN CCC(=O)c1ccc(OCC(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)nc(C)n3)cc2)cc1 ZINC000003318974 194280237 /nfs/dbraw/zinc/28/02/37/194280237.db2.gz IQMTZGCAERROPU-UHFFFAOYSA-N 0 2 468.535 3.504 50 0 JHAALN CCCC(=O)NC(Nc1ccc(S(=O)(=O)Nc2cc(C)on2)cc1)(C(F)(F)F)C(F)(F)F ZINC000003991787 194367969 /nfs/dbraw/zinc/36/79/69/194367969.db2.gz UGOUFIBHZSPYIW-UHFFFAOYSA-N 0 2 488.410 3.933 50 0 JHAALN O=S(=O)(Nc1ccccc1NS(=O)(=O)c1ccc2c(c1)OCCCO2)c1ccc(F)cc1 ZINC000009953413 195035303 /nfs/dbraw/zinc/03/53/03/195035303.db2.gz BMBYWGMQLHIIEH-UHFFFAOYSA-N 0 2 478.523 3.589 50 0 JHAALN O=C(C[C@H]1SC(N2CCCCC2)=NC1=O)Nc1ccc(C(=O)NC2CCCCCC2)cc1 ZINC000012685087 195085747 /nfs/dbraw/zinc/08/57/47/195085747.db2.gz CCMLVLFKZNBJIV-HXUWFJFHSA-N 0 2 456.612 3.952 50 0 JHAALN O=C(CC1SC(N2CCCCC2)=NC1=O)Nc1ccc(C(=O)NC2CCCCCC2)cc1 ZINC000012685087 195085749 /nfs/dbraw/zinc/08/57/49/195085749.db2.gz CCMLVLFKZNBJIV-HXUWFJFHSA-N 0 2 456.612 3.952 50 0 JHAALN CCOc1ccc(CN(C)C(=O)c2ccc(NC(=O)C[C@@H]3SC(N4CCCC4)=NC3=O)cc2)cc1 ZINC000012871682 195163806 /nfs/dbraw/zinc/16/38/06/195163806.db2.gz HJGGWDVPMZFOOU-QFIPXVFZSA-N 0 2 494.617 3.780 50 0 JHAALN CCOc1ccc(CN(C)C(=O)c2ccc(NC(=O)CC3SC(N4CCCC4)=NC3=O)cc2)cc1 ZINC000012871682 195163808 /nfs/dbraw/zinc/16/38/08/195163808.db2.gz HJGGWDVPMZFOOU-QFIPXVFZSA-N 0 2 494.617 3.780 50 0 JHAALN CCCC(=O)Nc1ccc2nc(N3CC[NH+](CC(=O)Nc4cccc(C)c4)CC3)cc(C(=O)[O-])c2c1 ZINC000033260621 519878758 /nfs/dbraw/zinc/87/87/58/519878758.db2.gz RCHOLYHELRJBAF-UHFFFAOYSA-N 0 2 489.576 3.741 50 0 JHAALN CCOc1ccc(/C=C\C(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)nc(C)n3)cc2)cc1OC ZINC000033335922 520852116 /nfs/dbraw/zinc/85/21/16/520852116.db2.gz UPMDDWHKJDCFRC-QPEQYQDCSA-N 0 2 482.562 3.953 50 0 JHAALN CCOC(=O)c1ccc(NS(=O)(=O)c2cc(-c3cnn4c3nc(C)cc4C)ccc2OC)cc1 ZINC000033171411 521521043 /nfs/dbraw/zinc/52/10/43/521521043.db2.gz IGXUNRYAFCQCHI-UHFFFAOYSA-N 0 2 480.546 3.999 50 0 JHAALN COc1ccc(OC)c(NS(=O)(=O)c2c3oc(C(=O)N4CCOCC4)c(C)c3cc(C)c2C)c1 ZINC000065010813 524869592 /nfs/dbraw/zinc/86/95/92/524869592.db2.gz GASHRSGZKLDPDF-UHFFFAOYSA-N 0 2 488.562 3.648 50 0 JHAALN Cc1ccc(S(=O)(=O)Nc2ccc(N3CCN(c4cccc[nH+]4)CC3)c(C(=O)[O-])c2)cc1C ZINC000033253029 525606117 /nfs/dbraw/zinc/60/61/17/525606117.db2.gz SFENSYRXCQJGDZ-UHFFFAOYSA-N 0 2 466.563 3.524 50 0 JHAALN COc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)on3)cc2)cc1Br ZINC000000672595 553746151 /nfs/dbraw/zinc/74/61/51/553746151.db2.gz AOAMRZPABVFEER-UHFFFAOYSA-N 0 2 466.313 3.807 50 0 JHAALN Cc1cc(C)c2oc(C(=O)Nc3ccc(S(=O)(=O)Nc4cc(C)nc(C)n4)cc3)cc(=O)c2c1 ZINC000002338777 554155259 /nfs/dbraw/zinc/15/52/59/554155259.db2.gz USSGOTQNSZWZRB-UHFFFAOYSA-N 0 2 478.530 3.870 50 0 JHAALN Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3Br)cc2)nc(C)n1 ZINC000002740052 554321017 /nfs/dbraw/zinc/32/10/17/554321017.db2.gz MHGIWZIXSVFAHH-UHFFFAOYSA-N 0 2 461.341 3.909 50 0 JHAALN Cc1cc2c(nc(C)n(NC(=O)c3cnn4c3nc(-c3ccco3)cc4C(F)(F)F)c2=O)s1 ZINC000002779273 554341046 /nfs/dbraw/zinc/34/10/46/554341046.db2.gz OFNGEEOXTSJVCA-UHFFFAOYSA-N 0 2 474.424 3.780 50 0 JHAALN Cc1nn(C(F)F)c(C)c1S(=O)(=O)Nc1cnn(COc2ccc(Br)cc2)c1 ZINC000002803915 554354970 /nfs/dbraw/zinc/35/49/70/554354970.db2.gz XUEIDOBCDQDFJZ-UHFFFAOYSA-N 0 2 476.303 3.691 50 0 JHAALN COc1ccccc1Cn1c(=O)c2ccc(C(=O)N3CCN(c4ccccc4)CC3)cc2[nH]c1=S ZINC000003052000 554424822 /nfs/dbraw/zinc/42/48/22/554424822.db2.gz HTQPHWNPKRWFSY-UHFFFAOYSA-N 0 2 486.597 3.705 50 0 JHAALN CCc1nnc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)C=Cc3ccc(C)cc3)cc2)s1 ZINC000006088681 554503479 /nfs/dbraw/zinc/50/34/79/554503479.db2.gz JRXSOLRHGOUUJD-MDWZMJQESA-N 0 2 487.632 3.736 50 0 JHAALN COc1ccc(-c2cnn3cc4c(nc23)-c2cc3c(cc2[C@@H]4NC(=O)C(F)(F)F)OCO3)cc1OC ZINC000008873955 554770671 /nfs/dbraw/zinc/77/06/71/554770671.db2.gz KVVMBRNDZUGPQU-NRFANRHFSA-N 0 2 498.417 3.891 50 0 JHAALN O=C(C[C@@H]1SC(N2CCCC2)=NC1=O)Nc1ccc(C(=O)NCc2ccc(Cl)cc2)cc1 ZINC000009441827 555212772 /nfs/dbraw/zinc/21/27/72/555212772.db2.gz FMEFUPNZUKZAMS-IBGZPJMESA-N 0 2 470.982 3.692 50 0 JHAALN O=C(CC1SC(N2CCCC2)=NC1=O)Nc1ccc(C(=O)NCc2ccc(Cl)cc2)cc1 ZINC000009441827 555212775 /nfs/dbraw/zinc/21/27/75/555212775.db2.gz FMEFUPNZUKZAMS-IBGZPJMESA-N 0 2 470.982 3.692 50 0 JHAALN Cc1ccc(CNC(=O)c2cccc(NC(=O)C[C@H]3SC(N4CCCCC4)=NC3=O)c2)cc1 ZINC000009508274 555294419 /nfs/dbraw/zinc/29/44/19/555294419.db2.gz ZVZSZJOWQZTZJX-OAQYLSRUSA-N 0 2 464.591 3.738 50 0 JHAALN 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/nfs/dbraw/zinc/20/93/54/526209354.db2.gz CNTMMEICFXFSRP-UHFFFAOYSA-N 0 2 491.569 3.618 50 0 JHAALN COc1cccc(NS(=O)(=O)c2ccc3[nH]cc(C(=O)N[C@H](C)c4ccccc4)c(=O)c3c2)c1 ZINC000008595407 526210675 /nfs/dbraw/zinc/21/06/75/526210675.db2.gz RNJDWCGCIAZQQX-MRXNPFEDSA-N 0 2 477.542 3.829 50 0 JHAALN COc1cccc(NS(=O)(=O)c2ccc3ncc(C(=O)N[C@H](C)c4ccccc4)c(O)c3c2)c1 ZINC000008595407 526210682 /nfs/dbraw/zinc/21/06/82/526210682.db2.gz RNJDWCGCIAZQQX-MRXNPFEDSA-N 0 2 477.542 3.829 50 0 JHAALN Cc1nc2n(n1)C(=O)C([C@H](c1ccccc1Cl)N1CCN(C(=O)c3ccco3)CC1)S2 ZINC000022627375 527206364 /nfs/dbraw/zinc/20/63/64/527206364.db2.gz YBZSGYSVBDUWNY-KRWDZBQOSA-N 0 2 457.943 3.599 50 0 JHAALN CC1(C)[C@@]2(C(=O)Nc3ccc(OC(=O)[C@@]45CC[C@@](C)(C(=O)O4)C5(C)C)cc3)CC[C@]1(C)C(=O)O2 ZINC000000630647 553717507 /nfs/dbraw/zinc/71/75/07/553717507.db2.gz BVAAWLQMZIAJPK-KEVKATSASA-N 0 2 469.534 3.774 50 0 JHAALN Cc1cc(NS(=O)(=O)c2ccc(NC(=O)COc3c(C)ccc(C)c3C)cc2)nc(C)n1 ZINC000000951230 553881508 /nfs/dbraw/zinc/88/15/08/553881508.db2.gz FIGUFHCEYDMTAQ-UHFFFAOYSA-N 0 2 454.552 3.837 50 0 JHAALN COc1ccccc1CNC(=O)c1ccc2c(c1)[nH]c(=S)n(Cc1ccccc1OC)c2=O ZINC000003051906 554424457 /nfs/dbraw/zinc/42/44/57/554424457.db2.gz FVDNYBWONONZRI-UHFFFAOYSA-N 0 2 461.543 3.681 50 0 JHAALN COc1ccccc1Cn1c(=O)c2ccc(C(=O)N(CCO)Cc3ccccc3)cc2[nH]c1=S ZINC000003051968 554424810 /nfs/dbraw/zinc/42/48/10/554424810.db2.gz JXBOHUFBYOYWOW-UHFFFAOYSA-N 0 2 475.570 3.751 50 0 JHAALN COc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc4c(c3)c(C)c(C)n4C)cc2)ncn1 ZINC000003634516 554469305 /nfs/dbraw/zinc/46/93/05/554469305.db2.gz ILVXOYBENQPFDW-UHFFFAOYSA-N 0 2 465.535 3.647 50 0 JHAALN O=S(=O)(Nc1ccccn1)c1ccc2c(c1)Cc1cc(S(=O)(=O)Nc3ccccn3)ccc1-2 ZINC000005345042 554488618 /nfs/dbraw/zinc/48/86/18/554488618.db2.gz SJDHJUDIYKCOFN-UHFFFAOYSA-N 0 2 478.555 3.649 50 0 JHAALN O=C(CCc1nc(-c2ccccc2)no1)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC000009218498 554987409 /nfs/dbraw/zinc/98/74/09/554987409.db2.gz FIAYRHLGFRPXOU-UHFFFAOYSA-N 0 2 455.521 3.565 50 0 JHAALN COC(=O)c1c(C)[nH]c(C(=O)[C@H](C)OC(=O)c2ccccc2NS(=O)(=O)c2cccs2)c1C ZINC000009637504 555345358 /nfs/dbraw/zinc/34/53/58/555345358.db2.gz PNLAEVOWIKFESG-AWEZNQCLSA-N 0 2 490.559 3.709 50 0 JHAALN Cc1ccccc1CNC(=O)c1cccc(NC(=O)C[C@@H]2SC(N3CCCCC3)=NC2=O)c1 ZINC000009684920 555413681 /nfs/dbraw/zinc/41/36/81/555413681.db2.gz ZPKFFVLAOVPHIH-NRFANRHFSA-N 0 2 464.591 3.738 50 0 JHAALN Cc1ccccc1CNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 ZINC000009684920 555413684 /nfs/dbraw/zinc/41/36/84/555413684.db2.gz ZPKFFVLAOVPHIH-NRFANRHFSA-N 0 2 464.591 3.738 50 0 JHAALN COc1ccc(F)cc1S(=O)(=O)Nc1ccc2c(c1)N(S(=O)(=O)c1cccs1)CCC2 ZINC000009708679 555433534 /nfs/dbraw/zinc/43/35/34/555433534.db2.gz ANIKNNKBQNIQKT-UHFFFAOYSA-N 0 2 482.580 3.838 50 0 JHAALN O=C(Nc1cccc(S(=O)(=O)N2CCCC2)c1)c1ccc(NS(=O)(=O)c2cccs2)cc1 ZINC000009631180 555459886 /nfs/dbraw/zinc/45/98/86/555459886.db2.gz RMYZBPBWBLAFPU-UHFFFAOYSA-N 0 2 491.616 3.586 50 0 JHAALN 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