smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc2cc1-c1cc(ccc1OC)[C@H]1C[C@@H](O)[C@@H](O)[C@@H]3CCC[C@@H](C[C@H](O)CC2)N13 ZINC000095913408 560056832 /nfs/dbraw/zinc/05/68/32/560056832.db2.gz NHAMBFHTELHJSW-UXHWHIFSSA-N 0 3 453.579 3.458 1 0 biogenic,in-vitro JGAFHN CC(C)(N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC2(CCc3ccccc3O2)CC1 ZINC000001539453 562920819 /nfs/dbraw/zinc/92/08/19/562920819.db2.gz GKDDEWIPWZXMHC-HSZRJFAPSA-N 0 3 474.605 3.319 1 0 JGAFHN O=C(NC[C@@H](O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c(=O)c2ccccc12 ZINC000003816882 562928990 /nfs/dbraw/zinc/92/89/90/562928990.db2.gz YSQQOGOBORIIMG-OAHLLOKOSA-N 0 3 490.387 3.469 1 0 JGAFHN CCN(CC)CCN1c2cc(C(N)=O)cc(C(F)(F)F)c2[C@](O)(c2ccccc2Cl)C1=O ZINC000003973476 562931325 /nfs/dbraw/zinc/93/13/25/562931325.db2.gz YSSPGXCFFITNCE-OAQYLSRUSA-N 0 3 469.891 3.382 1 0 in-vitro JGAFHN CC(=O)NC[C@H]1CN(c2ccc(N3CCN(c4ccnc5ccccc54)CC3)c(F)c2)C(=O)O1 ZINC000011525354 562957327 /nfs/dbraw/zinc/95/73/27/562957327.db2.gz RDYXBZLKXFKLMF-IBGZPJMESA-N 0 3 463.513 3.162 1 0 JGAFHN COc1cccc(CN2C(=O)N[C@@](C)(C3CCN(Cc4cccc(O)c4)CC3)C2=O)c1OC ZINC000011996028 562958368 /nfs/dbraw/zinc/95/83/68/562958368.db2.gz SNFMUFCJXKQHBU-VWLOTQADSA-N 0 3 453.539 3.132 1 0 JGAFHN Oc1ccc(CCNc2nc(NCCCc3ccc(Cl)cc3)nc(N3CCNCC3)n2)cc1 ZINC000013492562 562969774 /nfs/dbraw/zinc/96/97/74/562969774.db2.gz AEXKCVYSHOYUNV-UHFFFAOYSA-N 0 3 468.005 3.340 1 0 JGAFHN NCc1cccc(NC(=O)CN2CCCC[C@@H](NC(=O)c3ccc(Cc4ccccc4)cc3)C2=O)c1 ZINC000013588677 562977728 /nfs/dbraw/zinc/97/77/28/562977728.db2.gz YKEFXOUCALTBMO-AREMUKBSSA-N 0 3 484.600 3.486 1 0 JGAFHN COc1ccc(CN2CCOc3ccc(CN4CCN(CCO)CC4)cc3C2)c2ccccc12 ZINC000020203017 563015875 /nfs/dbraw/zinc/01/58/75/563015875.db2.gz XFFOXRMVMZUMLF-UHFFFAOYSA-N 0 3 461.606 3.353 1 0 JGAFHN O[C@@H](Cn1cnc2c1ncnc2-n1cccc1)CN1CCN(C(c2ccccc2)c2ccccc2)CC1 ZINC000022937576 563019086 /nfs/dbraw/zinc/01/90/86/563019086.db2.gz CABZRBMJPGFLDK-RUZDIDTESA-N 0 3 493.615 3.385 1 0 JGAFHN COc1cc2c(cc1OC)CN(C(=O)CCN1CCC[C@@H](Oc3ccc4c(c3)OCO4)C1)CC2 ZINC000026829566 563036153 /nfs/dbraw/zinc/03/61/53/563036153.db2.gz MODBUKOBPMZQSG-OAQYLSRUSA-N 0 3 468.550 3.251 1 0 JGAFHN COc1ccc(S(=O)(=O)N2CCCc3ccc(Br)cc32)cc1N1CCNCC1 ZINC000027640021 563048029 /nfs/dbraw/zinc/04/80/29/563048029.db2.gz GDNODJNFBZGUGE-UHFFFAOYSA-N 0 3 466.401 3.009 1 0 JGAFHN COc1cc2c(c(OC)c1OC)-c1cc3c(cc1[C@H](OCCN(C)C)[C@H]1COC(=O)[C@@H]1C2)OCO3 ZINC000027652800 563048822 /nfs/dbraw/zinc/04/88/22/563048822.db2.gz DJKCTAXKLYEFJP-STSQHVNTSA-N 0 3 485.533 3.073 1 0 JGAFHN CN1CCC[C@@H](NC(=O)N2CCN([C@@H]3c4ccc(Cl)cc4CCc4cccnc43)CC2)C1 ZINC000027996542 563054229 /nfs/dbraw/zinc/05/42/29/563054229.db2.gz ODSKKJCPOZPDDF-ZJSXRUAMSA-N 0 3 454.018 3.344 1 0 JGAFHN COc1cccc(-c2c3n(c(=O)n(C[C@@H](N)c4ccccc4)c2=O)[C@H](c2ccccc2)CO3)c1 ZINC000028136540 563057610 /nfs/dbraw/zinc/05/76/10/563057610.db2.gz AFMDTFNICURUOZ-PKTZIBPZSA-N 0 3 455.514 3.367 1 0 JGAFHN CC(C)(N)C(=O)N[C@H](CCC1CCCCC1)C(=O)N1CCC2(C[S@](=O)c3ccccc32)CC1 ZINC000028254636 563059133 /nfs/dbraw/zinc/05/91/33/563059133.db2.gz WYTAVJVHWGEFBI-GSTQUKTASA-N 0 3 473.683 3.251 1 0 JGAFHN COc1ccc2c3c1O[C@@H]1[C@]34CCN(C)[C@H](C2)[C@]42C=C[C@@]1(OC)[C@@H](c1nnc(N3CCCCC3)o1)C2 ZINC000028261846 563059452 /nfs/dbraw/zinc/05/94/52/563059452.db2.gz ABRPJZJYLLXGAB-MWZBAZNMSA-N 0 3 490.604 3.456 1 0 JGAFHN Cc1cc(O)cc(C)c1C[C@H](N)C(=O)NCCCCc1nc(C)c(CCc2ccccc2)[nH]c1=O ZINC000028825457 563082157 /nfs/dbraw/zinc/08/21/57/563082157.db2.gz WWIITMRTVKXCDD-DEOSSOPVSA-N 0 3 476.621 3.195 1 0 JGAFHN COc1cc(OC)c(CCN(C)CCCN2CCc3cc(OC)c(OC)cc3CC2=O)c(OC)c1 ZINC000029315661 563099978 /nfs/dbraw/zinc/09/99/78/563099978.db2.gz IDQOYZMMNHQNRT-UHFFFAOYSA-N 0 3 486.609 3.221 1 0 JGAFHN COc1ccc(NCCN(C)CCCN2CCc3cc(OC)c(OC)cc3CC2=O)cc1OC ZINC000029317741 563100074 /nfs/dbraw/zinc/10/00/74/563100074.db2.gz PJZBMHVEIOMWID-UHFFFAOYSA-N 0 3 471.598 3.082 1 0 JGAFHN Cc1ccc(S(=O)(=O)N[C@H]2CNC[C@@H](C(=O)NCC3c4ccccc4Oc4ccccc43)C2)cc1 ZINC000036520222 563130765 /nfs/dbraw/zinc/13/07/65/563130765.db2.gz SOEKUZSTSXYGKH-VQTJNVASSA-N 0 3 491.613 3.305 1 0 in-vitro JGAFHN COc1ccc2ncc(F)c(CCN3CCC(NCc4cc5c(cn4)OCCO5)CC3)c2c1 ZINC000038517882 563134978 /nfs/dbraw/zinc/13/49/78/563134978.db2.gz NYZLMSOMDMODPY-UHFFFAOYSA-N 0 3 452.530 3.345 1 0 JGAFHN CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1CNC(=O)C(c1ccccc1)c1ccccc1)C(C)(C)C ZINC000040379818 563137422 /nfs/dbraw/zinc/13/74/22/563137422.db2.gz PUCIIZPAQVRBTQ-GRYUFTJMSA-N 0 3 492.664 3.065 1 0 JGAFHN CC[C@H](NC)C(=O)N[C@H]1CCC[C@H]2CC[C@@H](C(=O)N(c3ccccc3)c3ccccc3)N2C1=O ZINC000040380762 563137669 /nfs/dbraw/zinc/13/76/69/563137669.db2.gz MIWHOUGMEANWCH-ZJZGAYNASA-N 0 3 462.594 3.378 1 0 in-vivo JGAFHN COc1cc2cccnc2c(N[C@@H](C)CCCN2C(=O)CN(C(=O)[C@@H](N)CCSC)C2(C)C)c1 ZINC000040421494 563141528 /nfs/dbraw/zinc/14/15/28/563141528.db2.gz FKPNICCVGFGENE-PXNSSMCTSA-N 0 3 487.670 3.311 1 0 JGAFHN O=C(O[C@H]1CN2CCC1CC2)[C@@](O)(c1ccccc1)c1cccc(I)c1 ZINC000040465413 563144069 /nfs/dbraw/zinc/14/40/69/563144069.db2.gz OEZNQVBGZRHLBW-PZJWPPBQSA-N 0 3 463.315 3.165 1 0 JGAFHN CCN(CC(=O)N1CCN(C2CCN(C)CC2)CC1)Cc1nc2ccccc2n1Cc1ccccc1 ZINC000040943515 563159145 /nfs/dbraw/zinc/15/91/45/563159145.db2.gz FLGLCLDVIXXHPF-UHFFFAOYSA-N 0 3 488.680 3.145 1 0 JGAFHN CNC(=O)c1nn(C)c2c1C(C)(C)Cc1cnc(Nc3cccc(OC4CCN(C)CC4)c3)nc1-2 ZINC000042201288 563162615 /nfs/dbraw/zinc/16/26/15/563162615.db2.gz KEVSDOAMFUXCEG-UHFFFAOYSA-N 0 3 475.597 3.287 1 0 JGAFHN Cc1cc(-c2ccc(Cl)c(C(=O)NCC3(O)CCCCCC3)c2)nn1CC(=O)NCCN(C)C ZINC000043076644 563166692 /nfs/dbraw/zinc/16/66/92/563166692.db2.gz UTXKLVJJPSLQCP-UHFFFAOYSA-N 0 3 490.048 3.005 1 0 JGAFHN COc1ccc2ncc(F)c(CCN3CCC(NCc4cc(F)c5c(c4)OCCO5)CC3)c2n1 ZINC000045191611 563175934 /nfs/dbraw/zinc/17/59/34/563175934.db2.gz IFPJTIVHWSXLQV-UHFFFAOYSA-N 0 3 470.520 3.485 1 0 JGAFHN COc1ccc2nccc([C@@H](O)CN3CCC([NH2+]Cc4cc5cccc([O-])c5c(=O)[nH]4)CC3)c2c1 ZINC000045194889 563177322 /nfs/dbraw/zinc/17/73/22/563177322.db2.gz KLPFJZGVTJCNCG-VWLOTQADSA-N 0 3 474.561 3.078 1 0 JGAFHN CC[C@H](NC)C(=O)N[C@H]1CCCC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O ZINC000045496643 563195799 /nfs/dbraw/zinc/19/57/99/563195799.db2.gz NLJQXGSVYYFGHX-QORCZRPOSA-N 0 3 490.648 3.309 1 0 JGAFHN COc1cc(C)c(S(=O)(=O)N2C[C@@H](C(=O)N(C)C3CCN(C)CC3)c3ccccc32)c(C)c1C ZINC000049785409 563203776 /nfs/dbraw/zinc/20/37/76/563203776.db2.gz CDODPCDVFQGXAS-JOCHJYFZSA-N 0 3 485.650 3.466 1 0 JGAFHN CC(C)NC(=O)Cn1c(=O)c2cc(N3CCCN(C)CC3)cn2cc1-c1cccc(Cl)c1 ZINC000058575343 563207590 /nfs/dbraw/zinc/20/75/90/563207590.db2.gz VAPHXTXJSXNLMP-UHFFFAOYSA-N 0 3 455.990 3.088 1 0 JGAFHN CC(C)NC(=O)Cn1c(=O)c2cc(OC3CCN(C)CC3)cn2cc1-c1cccc(Cl)c1 ZINC000058591193 563208142 /nfs/dbraw/zinc/20/81/42/563208142.db2.gz HLOGWDXTOBAMLM-UHFFFAOYSA-N 0 3 456.974 3.419 1 0 JGAFHN Cc1c(C)c(N2CCN(CCCCc3nc4c(c(=O)n3N)CCCC4)CC2)nc2ccccc12 ZINC000059855354 563209280 /nfs/dbraw/zinc/20/92/80/563209280.db2.gz ZRMKLDGEAIPBEE-UHFFFAOYSA-N 0 3 460.626 3.146 1 0 JGAFHN COCCCn1cc(CN(C(=O)[C@H]2CNC[C@@H](C(=O)NCC(C)C)C2)C2CC2)c2ccccc21 ZINC000060292697 563209446 /nfs/dbraw/zinc/20/94/46/563209446.db2.gz FMABHJCUGJUNBE-LEWJYISDSA-N 0 3 468.642 3.167 1 0 JGAFHN CCN1CCC[C@H]1CNC(=O)[C@@H]1c2ccccc2C(=O)N(CCOC)[C@@H]1c1ccc(F)cc1 ZINC000004118698 194379853 /nfs/dbraw/zinc/37/98/53/194379853.db2.gz CSYWLVQAURXLAK-TUACAJSNSA-N 0 3 453.558 3.353 1 0 JGAFHN COc1cc2c(cc1OC)[C@@H](C(=O)NCCN(C)C)[C@H](c1ccc(SC)cc1)N(C)C2=O ZINC000008661283 523034877 /nfs/dbraw/zinc/03/48/77/523034877.db2.gz BROCBCAKVRHNNM-YADHBBJMSA-N 0 3 457.596 3.014 1 0 JGAFHN O=C(NC1CCN(Cc2ccccc2)CC1)[C@H]1CCCN(c2nnc(-n3cccc3)s2)C1 ZINC000006578002 562937931 /nfs/dbraw/zinc/93/79/31/562937931.db2.gz XUSUDJFSKNZGCV-FQEVSTJZSA-N 0 3 450.612 3.326 3 0 JGAFHN COc1ccc2c(c1)-c1nc(-n3ncc(C(=O)N(C)C[C@H]4CCCN(C)C4)c3C)ncc1CC2 ZINC000012132601 562959343 /nfs/dbraw/zinc/95/93/43/562959343.db2.gz TZFNWWIYOXYTTG-SFHVURJKSA-N 0 3 460.582 3.159 1 0 JGAFHN CN(C)Cc1ccc(CSCCNC=C(NCCSCc2ccc(CN(C)C)o2)[N+](=O)[O-])o1 ZINC000013452522 562964856 /nfs/dbraw/zinc/96/48/56/562964856.db2.gz ARSAQZQCCQIFRU-XKZIYDEJSA-N 0 3 497.687 3.417 1 0 JGAFHN O=C(c1cc2c(s1)CNCC2)N1CCN(S(=O)(=O)c2ccc3cc(Cl)ccc3c2)CC1 ZINC000013584077 562976120 /nfs/dbraw/zinc/97/61/20/562976120.db2.gz SDCRNYDSRKACCK-UHFFFAOYSA-N 0 3 476.023 3.347 1 0 JGAFHN O=c1c(Br)cc2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n1C1CCCC1 ZINC000013641578 562980187 /nfs/dbraw/zinc/98/01/87/562980187.db2.gz DXTUPYQWVGUDMW-UHFFFAOYSA-N 0 3 470.375 3.217 1 0 JGAFHN COCC1=C(C(=O)NCCCN2CCC(c3ccccn3)CC2)[C@@H](c2ccc(F)c(F)c2)NC(=O)N1 ZINC000013809185 562995656 /nfs/dbraw/zinc/99/56/56/562995656.db2.gz OFCHYNGUGWDBBL-XMMPIXPASA-N 0 3 499.562 3.000 1 0 JGAFHN COc1ccc(Nc2cc(C(=O)NCCCN3CCN(C)CC3)c3ccccc3n2)cc1OC ZINC000020212179 563015903 /nfs/dbraw/zinc/01/59/03/563015903.db2.gz PIOISUZQKHFSOG-UHFFFAOYSA-N 0 3 463.582 3.363 3 0 JGAFHN CN1CCN(CCCNc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)CC1 ZINC000021289553 563016603 /nfs/dbraw/zinc/01/66/03/563016603.db2.gz NZUXTCRYWPXTJA-UHFFFAOYSA-N 0 3 461.397 3.352 1 0 JGAFHN CC(C)c1ccc(S(=O)(=O)[N-]c2ccc(CC[NH2+]C[C@H](O)COc3ccc(N)nc3)cc2)cc1 ZINC000026167521 563023114 /nfs/dbraw/zinc/02/31/14/563023114.db2.gz RSGITHTZWHPLBS-QFIPXVFZSA-N 0 3 484.622 3.160 1 0 JGAFHN O=S(=O)([N-]c1ccc(CC[NH2+]C[C@H](O)COc2cccnc2)cc1)c1ccc(Cl)cc1 ZINC000026183492 563023949 /nfs/dbraw/zinc/02/39/49/563023949.db2.gz CNMFEYUJQSQUBJ-FQEVSTJZSA-N 0 3 461.971 3.108 1 0 JGAFHN COc1ccc(S(=O)(=O)n2ccc3ccc(Br)cc32)cc1N1CCNCC1 ZINC000026671525 563033291 /nfs/dbraw/zinc/03/32/91/563033291.db2.gz IAXDNLOYHAJESK-UHFFFAOYSA-N 0 3 450.358 3.059 1 0 JGAFHN CCOC(=O)[C@@H](CCCc1ccccc1)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)C(C)(C)N ZINC000027850391 563051857 /nfs/dbraw/zinc/05/18/57/563051857.db2.gz QUYLXFWVJURBHP-DNQXCXABSA-N 0 3 492.620 3.003 1 0 JGAFHN CN[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(OC(=O)c2ccccc2)cc1)C(=O)NC(C)(C)C ZINC000028005658 563054454 /nfs/dbraw/zinc/05/44/54/563054454.db2.gz CTYGCVSPGNTSPX-GOTSBHOMSA-N 0 3 467.610 3.482 1 0 JGAFHN CCc1cc(NC(=O)N[C@@H]2CCCN(CCc3ccc(F)cc3)C2)cc(-c2nnnn2C)c1 ZINC000028128822 563057103 /nfs/dbraw/zinc/05/71/03/563057103.db2.gz MZJUTILHBTYUKN-OAQYLSRUSA-N 0 3 451.550 3.407 1 0 JGAFHN COc1ccc(-c2ccc(C(=O)N(C)[C@H]3CCN(C(=O)N(C)[C@@H]4CCN(C)C4)C3)s2)cc1 ZINC000028459076 563064440 /nfs/dbraw/zinc/06/44/40/563064440.db2.gz XIIIEECJJAFWQT-MOPGFXCFSA-N 0 3 456.612 3.326 1 0 JGAFHN Cc1ccc(O)c(Cn2c3cccc(C)c3nc2NC2CCN(CCN3CCOCC3)CC2)n1 ZINC000028710368 563076189 /nfs/dbraw/zinc/07/61/89/563076189.db2.gz STHVWIUCKKLZOV-UHFFFAOYSA-N 0 3 464.614 3.011 1 0 JGAFHN COc1ccc(-c2cc3ncn([C@H]4CCN(C(=O)N(C)[C@H]5CCN(C)C5)C4)c(=O)c3s2)cc1 ZINC000028818542 563080166 /nfs/dbraw/zinc/08/01/66/563080166.db2.gz QPVYBOZGEGGSMQ-ROUUACIJSA-N 0 3 467.595 3.136 1 0 JGAFHN COc1cccc([C@@H](Cc2ccccc2)[NH2+]C[C@H](O)Cc2ccc(O)c([N-]S(C)(=O)=O)c2)c1 ZINC000028958025 563088633 /nfs/dbraw/zinc/08/86/33/563088633.db2.gz RDRFEDNBEUPJBQ-FYYLOGMGSA-N 0 3 470.591 3.249 1 0 JGAFHN C[C@H](C[C@@H](N)N1CCC[C@@H](Cc2ccc(F)cc2)C1)NC(=O)Nc1cccc(-c2nnnn2C)c1 ZINC000029129994 563096874 /nfs/dbraw/zinc/09/68/74/563096874.db2.gz KLUPWQNJJYFUHQ-FHJLPGHOSA-N 0 3 480.592 3.156 1 0 JGAFHN COc1ccc2ncc(Cl)c(CCN3CCC(NCc4ccc5c(n4)NC(=O)CO5)CC3)c2c1 ZINC000034142536 563112244 /nfs/dbraw/zinc/11/22/44/563112244.db2.gz IHNCUHRMIWBMFV-UHFFFAOYSA-N 0 3 481.984 3.419 1 0 JGAFHN Cn1c(=O)cc(-c2ccncc2F)nc1N1CCO[C@@H](c2ccc(OCCN3CCCC3)cc2)C1 ZINC000035872804 563120919 /nfs/dbraw/zinc/12/09/19/563120919.db2.gz FIERWJAYTBCQAP-XMMPIXPASA-N 0 3 479.556 3.034 1 0 JGAFHN CC(C)(N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC[C@@]2(CCc3ccccc3O2)C1 ZINC000038157272 563132672 /nfs/dbraw/zinc/13/26/72/563132672.db2.gz UMYPPGBOOAJIKE-QDPGVEIFSA-N 0 3 474.605 3.319 1 0 JGAFHN O=C1C2=C(C(=O)N1CCCSC1=NCCN1)N1c3ccccc3C[C@@H]1c1cccc3ccn2c31 ZINC000040421809 563141658 /nfs/dbraw/zinc/14/16/58/563141658.db2.gz KCTDSUFNGUGTOM-HXUWFJFHSA-N 0 3 469.570 3.379 1 0 JGAFHN COc1cc(F)cc(N2CCN(CCCCNC(=O)c3ccc(-n4ccnc4)cc3)CC2)c1 ZINC000040864616 563150734 /nfs/dbraw/zinc/15/07/34/563150734.db2.gz DKWMITGGRKWYMS-UHFFFAOYSA-N 0 3 451.546 3.352 1 0 in-vitro JGAFHN CC(=O)N[C@@H](CN1CC(N(C)C2CCN(C(=O)c3c(C)cccc3C)CC2)C1)c1ccccc1 ZINC000040865316 563150891 /nfs/dbraw/zinc/15/08/91/563150891.db2.gz WFUZHQNFLWNSMW-SANMLTNESA-N 0 3 462.638 3.401 1 0 JGAFHN Cc1ccccc1CNC(=O)c1cc(C(F)(F)F)nn1-c1csc(CNC(=O)[C@H](C)N)c1 ZINC000040914253 563155225 /nfs/dbraw/zinc/15/52/25/563155225.db2.gz SNRLJURQHGWGCX-ZDUSSCGKSA-N 0 3 465.501 3.154 1 0 JGAFHN C[C@@H](NC(=O)c1cc(C(F)(F)F)nn1-c1cccc(CNC(=O)[C@H](C)N)c1)c1ccccc1 ZINC000040918639 563156421 /nfs/dbraw/zinc/15/64/21/563156421.db2.gz GMDYTHKRAOIPNR-LSDHHAIUSA-N 0 3 459.472 3.346 1 0 JGAFHN 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/nfs/dbraw/zinc/97/17/76/562971776.db2.gz ODSRJIWRVVHLPN-UHFFFAOYSA-N 0 3 472.517 3.050 1 0 JGAFHN CC(C)(N)C(=O)N[C@@H]1CCc2ccccc2N(Cc2ccc(-c3ccccc3CNC(N)=O)cc2)C1=O ZINC000013555363 562973757 /nfs/dbraw/zinc/97/37/57/562973757.db2.gz RHDDWCXSTHIFMH-XMMPIXPASA-N 0 3 499.615 3.223 1 0 JGAFHN CN(C)CCc1c2cc(CCN3C(=O)NC(C)(C)C3=O)ccc2[nH]c1C(=O)NCc1ccc(F)cc1 ZINC000013557209 562973906 /nfs/dbraw/zinc/97/39/06/562973906.db2.gz QRZPFYKVQPHWIR-UHFFFAOYSA-N 0 3 493.583 3.214 1 0 JGAFHN CN(C)CCc1c2cc(CCN3C(=O)[C@H]4CCCN4C3=O)ccc2[nH]c1C(=O)NCc1ccccc1 ZINC000013557216 562973987 /nfs/dbraw/zinc/97/39/87/562973987.db2.gz HQSASRYAVAUFDD-XMMPIXPASA-N 0 3 487.604 3.171 1 0 JGAFHN COC(=O)NC(=O)CC1c2ccccc2C(=O)N(Cc2ccc(Br)cc2F)C1=O ZINC000013601311 562978298 /nfs/dbraw/zinc/97/82/98/562978298.db2.gz XRFPLHDCQNIGDZ-OAHLLOKOSA-N 0 3 463.259 3.127 1 0 JGAFHN COc1cc([C@H]2SCC(=O)N2CCCN(C)CCOc2ccc3c(c2)OCO3)cc(OC)c1O ZINC000013799718 562993778 /nfs/dbraw/zinc/99/37/78/562993778.db2.gz AZMSQLYJTKIYTH-XMMPIXPASA-N 0 3 490.578 3.113 1 0 JGAFHN O[C@H](CSc1ncnc2[nH]cnc21)CN1CCN(C(c2ccccc2)c2ccccc2)CC1 ZINC000022442947 563016940 /nfs/dbraw/zinc/01/69/40/563016940.db2.gz OOJSHQPKZJMOHL-NRFANRHFSA-N 0 3 460.607 3.213 1 0 JGAFHN O[C@H](CSc1ncnc2[n-]cnc21)C[NH+]1CCN(C(c2ccccc2)c2ccccc2)CC1 ZINC000022442947 563016941 /nfs/dbraw/zinc/01/69/41/563016941.db2.gz OOJSHQPKZJMOHL-NRFANRHFSA-N 0 3 460.607 3.213 1 0 JGAFHN CC(=O)Nc1ccc(CN2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)cc1 ZINC000022446459 563017040 /nfs/dbraw/zinc/01/70/40/563017040.db2.gz QJFYCKBDJOKPDZ-UHFFFAOYSA-N 0 3 457.582 3.457 1 0 JGAFHN CCc1ccc(S(=O)(=O)[N-]c2ccc(CC[NH2+]C[C@H](O)COc3cccnc3)cc2)cc1 ZINC000026189708 563024288 /nfs/dbraw/zinc/02/42/88/563024288.db2.gz OBMZAQJWOSAVBZ-QFIPXVFZSA-N 0 3 455.580 3.017 1 0 JGAFHN O[C@@H](Cn1cnc2c1ncnc2-n1cccc1)CN1CCN(C2c3ccccc3-c3ccccc32)CC1 ZINC000026576441 563030595 /nfs/dbraw/zinc/03/05/95/563030595.db2.gz YQIXIIDYRMCPGW-OAQYLSRUSA-N 0 3 491.599 3.366 1 0 JGAFHN CC(C)(N)C(=O)N[C@H](CCCc1ccccc1)C(=O)N1CCC2(C[C@H](O)c3ccccc32)CC1 ZINC000027725208 563050454 /nfs/dbraw/zinc/05/04/54/563050454.db2.gz SGKUIEBGUUGTOZ-RPWUZVMVSA-N 0 3 463.622 3.229 1 0 JGAFHN CCOC(=O)[C@@H](CCc1ccccc1)NC(=O)[C@H](Cc1cccc2ccccc21)NC(=O)C(C)(C)N ZINC000027862266 563052165 /nfs/dbraw/zinc/05/21/65/563052165.db2.gz TWGMTABMRBJVLL-RPBOFIJWSA-N 0 3 489.616 3.285 1 0 JGAFHN CCOC(=O)[C@@H](CCc1ccccc1)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)C(C)(C)N ZINC000027871080 563052389 /nfs/dbraw/zinc/05/23/89/563052389.db2.gz JPJHDANJJZBWIE-RPBOFIJWSA-N 0 3 489.616 3.285 1 0 JGAFHN COc1ccc(CCN(C)CCOc2ccc(NS(C)(=O)=O)cc2Br)cc1OC ZINC000027989036 563053931 /nfs/dbraw/zinc/05/39/31/563053931.db2.gz BAJNREGKOFIBEO-UHFFFAOYSA-N 0 3 487.416 3.391 1 0 JGAFHN N[C@H](C(=O)N1CCCC1)[C@H]1CCC[C@@H](OC(=O)Nc2ccc(I)cc2)C1 ZINC000027994566 563054081 /nfs/dbraw/zinc/05/40/81/563054081.db2.gz QHNUQBRSRCCURR-XKQJLSEDSA-N 0 3 471.339 3.348 1 0 JGAFHN 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COc1cccc([C@@H](Cc2ccccc2)[NH2+]C[C@@H](O)Cc2ccc(O)c([N-]S(C)(=O)=O)c2)c1 ZINC000028958033 563088680 /nfs/dbraw/zinc/08/86/80/563088680.db2.gz RDRFEDNBEUPJBQ-JTHBVZDNSA-N 0 3 470.591 3.249 1 0 JGAFHN COc1ccc(C2(O)CCN(C3CCN(S(=O)(=O)c4ccccc4Cl)CC3)CC2)cc1 ZINC000029125634 563094762 /nfs/dbraw/zinc/09/47/62/563094762.db2.gz IJJGIGWUWWJATH-UHFFFAOYSA-N 0 3 465.015 3.485 1 0 JGAFHN Nc1ccccc1NC(=O)c1ccc(CNc2nc(N)nc(N3Cc4ccccc4C3)n2)cc1 ZINC000029127775 563095887 /nfs/dbraw/zinc/09/58/87/563095887.db2.gz AVXOGOQOFUDWQN-UHFFFAOYSA-N 0 3 452.522 3.421 1 0 JGAFHN CN(C[C@H](O)CNCc1ccc(Cl)c(Cl)c1)S(=O)(=O)c1cccc2cnccc21 ZINC000029129720 563096831 /nfs/dbraw/zinc/09/68/31/563096831.db2.gz BJERMFUJFIBDTD-MRXNPFEDSA-N 0 3 454.379 3.313 1 0 JGAFHN O=C(COc1ccc(OCCNC[C@H](O)COc2ccccc2)cc1)NCC1=CCC=CS1 ZINC000029471159 563104636 /nfs/dbraw/zinc/10/46/36/563104636.db2.gz AIODWABNIXPQKD-FQEVSTJZSA-N 0 3 470.591 3.124 1 0 JGAFHN O=c1cc(-c2ccccc2)oc2cc(OC[C@H](O)CNC[C@@H](O)COc3ccccc3)ccc12 ZINC000029554274 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CC(C)(N)C(=O)N[C@H](CCCc1ccccc1)C(=O)N1CCC2(CC(=O)c3ccccc32)CC1 ZINC000001545195 562921009 /nfs/dbraw/zinc/92/10/09/562921009.db2.gz CXXGJFDTPWYQNM-HSZRJFAPSA-N 0 3 461.606 3.378 1 0 JGAFHN CC(=O)c1cccc(NC(=O)NCCCN2CC[C@H](Cc3ccccc3)C[C@@H]2C(C)(O)O)c1 ZINC000013443650 562963852 /nfs/dbraw/zinc/96/38/52/562963852.db2.gz NXVAVZFJAUFMKI-ZJSXRUAMSA-N 0 3 453.583 3.425 1 0 JGAFHN CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NCCNc1ccc(OCCN(C)C)cc1 ZINC000013490292 562969280 /nfs/dbraw/zinc/96/92/80/562969280.db2.gz IGMHULHXAVBOIX-DEOSSOPVSA-N 0 3 470.614 3.496 1 0 JGAFHN Cn1nnc(-c2ccc3c(c2)c(C2CCN(CCN4CCNC4=O)CC2)cn3-c2ccc(F)cc2)n1 ZINC000013493002 562970040 /nfs/dbraw/zinc/97/00/40/562970040.db2.gz USCDVFNXTCISHV-UHFFFAOYSA-N 0 3 488.571 3.165 1 0 JGAFHN NCc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)C(O)(c1ccccc1)c1ccccc1 ZINC000013641415 562980165 /nfs/dbraw/zinc/98/01/65/562980165.db2.gz OMOISEIVOKVZLB-DEOSSOPVSA-N 0 3 477.992 3.342 1 0 JGAFHN Cn1c(=O)nc2[nH]c3ccc(OCCCC(=O)N4CCN(CC5CCCCC5)CC4)cc3cc1-2 ZINC000013725905 562984804 /nfs/dbraw/zinc/98/48/04/562984804.db2.gz KTPVZTFYQSNBBA-UHFFFAOYSA-N 0 3 465.598 3.298 1 0 JGAFHN COC(=O)c1ccc(C(=O)N2CCC(CNCc3cccc(-n4cccn4)n3)CC2)cc1Cl ZINC000013782338 562992527 /nfs/dbraw/zinc/99/25/27/562992527.db2.gz RTKCIBKXVXSEEU-UHFFFAOYSA-N 0 3 467.957 3.349 1 0 JGAFHN Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1CNC(=O)c1ccccc1 ZINC000013863375 563003363 /nfs/dbraw/zinc/00/33/63/563003363.db2.gz VMTCEUXGAGRBNX-OZXSUGGESA-N 0 3 457.574 3.262 1 0 JGAFHN Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2cccc(C(=N)NO)c2)n1 ZINC000014969374 563009537 /nfs/dbraw/zinc/00/95/37/563009537.db2.gz PXWUQDADEQRCGM-UHFFFAOYSA-N 0 3 490.545 3.052 1 0 JGAFHN O[C@@H](CSc1ncnc2[nH]cnc21)CN1CCN(C(c2ccccc2)c2ccccc2)CC1 ZINC000022935756 563019030 /nfs/dbraw/zinc/01/90/30/563019030.db2.gz OOJSHQPKZJMOHL-OAQYLSRUSA-N 0 3 460.607 3.213 1 0 JGAFHN O[C@@H](CSc1ncnc2[n-]cnc21)C[NH+]1CCN(C(c2ccccc2)c2ccccc2)CC1 ZINC000022935756 563019031 /nfs/dbraw/zinc/01/90/31/563019031.db2.gz OOJSHQPKZJMOHL-OAQYLSRUSA-N 0 3 460.607 3.213 1 0 JGAFHN Cc1ccc2c(c1)oc(=O)n2C1CCN(CCCCN2C(=O)c3ccccc3S2(=O)=O)CC1 ZINC000026500012 563029065 /nfs/dbraw/zinc/02/90/65/563029065.db2.gz DPYCKGUROJUFMM-UHFFFAOYSA-N 0 3 469.563 3.165 1 0 JGAFHN CC(C)(C)NC(=O)[C@H]1N(C(=O)[C@@H](OC(=O)c2ccccc2)[C@@H](N)Cc2ccccc2)CSC1(C)C ZINC000026655960 563032384 /nfs/dbraw/zinc/03/23/84/563032384.db2.gz FQSQKQDPKNNBHG-FDFHNCONSA-N 0 3 497.661 3.377 1 0 JGAFHN O=C(O[C@@H]1CN2CCC1(I)CC2)C(O)(c1ccccc1)c1ccccc1 ZINC000026743600 563034884 /nfs/dbraw/zinc/03/48/84/563034884.db2.gz CJQWXEQWQJZZTN-GOSISDBHSA-N 0 3 463.315 3.118 1 0 JGAFHN COc1cc(N)c(I)cc1C(=O)NC1CCN(Cc2ccccc2)CC1 ZINC000027331102 563043136 /nfs/dbraw/zinc/04/31/36/563043136.db2.gz QUOCGIZMMILLIM-UHFFFAOYSA-N 0 3 465.335 3.276 1 0 JGAFHN CCOC(=O)C1=C(COCCNC(C)(C)C(N)=O)NC(C)=C(C(=O)OC)[C@H]1c1ccccc1Cl ZINC000027655991 563049166 /nfs/dbraw/zinc/04/91/66/563049166.db2.gz SVBRWGYRLTVVPJ-ABDBUPHLSA-N 0 3 493.988 3.001 1 0 JGAFHN CCOC(=O)[C@H](CCCc1ccccc1)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)C(C)(C)N ZINC000027865453 563052336 /nfs/dbraw/zinc/05/23/36/563052336.db2.gz QUYLXFWVJURBHP-BJKOFHAPSA-N 0 3 492.620 3.003 1 0 JGAFHN COc1ccc(CCN(C)CCOc2ccc(NS(C)(=O)=O)cc2-n2cccc2)cc1OC ZINC000028009144 563054675 /nfs/dbraw/zinc/05/46/75/563054675.db2.gz MNGGWDUGIDYELI-UHFFFAOYSA-N 0 3 473.595 3.419 1 0 JGAFHN CC(C)([NH3+])CC(=O)N[C@H]1Cc2ccccc2N(Cc2ccc(-c3ccccc3-c3nnn[n-]3)cc2)C1=O ZINC000028258850 563059317 /nfs/dbraw/zinc/05/93/17/563059317.db2.gz WMMAAHFKONTAMD-QHCPKHFHSA-N 0 3 495.587 3.235 1 0 JGAFHN CC(C)([NH3+])CC(=O)N[C@H]1Cc2ccccc2N(Cc2ccc(-c3ccccc3-c3nn[n-]n3)cc2)C1=O ZINC000028258850 563059319 /nfs/dbraw/zinc/05/93/19/563059319.db2.gz WMMAAHFKONTAMD-QHCPKHFHSA-N 0 3 495.587 3.235 1 0 JGAFHN CN(C(=O)Cc1ccc(C(F)(F)F)cc1)[C@H](CN1CCCC1)c1cccc(NS(N)(=O)=O)c1 ZINC000028367493 563062134 /nfs/dbraw/zinc/06/21/34/563062134.db2.gz ZJPMUKPFGLTOJI-HXUWFJFHSA-N 0 3 484.544 3.159 1 0 JGAFHN 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/nfs/dbraw/zinc/10/65/28/563106528.db2.gz ROBKDTRRRYSYOW-SFTDATJTSA-N 0 3 461.514 3.229 1 0 JGAFHN O=C(CNCCc1ccccc1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCc1ccccc1 ZINC000029562571 563107188 /nfs/dbraw/zinc/10/71/88/563107188.db2.gz UIVPNSLULJQHMB-MHZLTWQESA-N 0 3 468.601 3.386 1 0 JGAFHN CNC(=O)c1ncn2c1COc1c(CCN3CCN(c4cccc5nc(C)ccc54)CC3)cccc1-2 ZINC000034637755 563114307 /nfs/dbraw/zinc/11/43/07/563114307.db2.gz APQBIBMHRHYQIJ-UHFFFAOYSA-N 0 3 482.588 3.346 1 0 JGAFHN O=S(=O)([N-]c1ccc(CC[NH2+]C[C@H](O)COc2ccc(O)cc2)cc1)c1ccc(Cl)cc1 ZINC000034801551 563115571 /nfs/dbraw/zinc/11/55/71/563115571.db2.gz KAALXKXXWZCFLC-NRFANRHFSA-N 0 3 476.982 3.418 1 0 JGAFHN O=C1[C@@H]([N-]S(=O)(=O)/C=C/c2ccc(Cl)s2)CCN1c1ccc2c(c1)CCC[NH2+]C2 ZINC000035261452 563119591 /nfs/dbraw/zinc/11/95/91/563119591.db2.gz ZYCFBABWCPIMQP-MZEUMTGBSA-N 0 3 452.001 3.133 1 0 JGAFHN COc1ccc2nccc(N3CC[C@H](SCCNCc4ccc5c(n4)NC(=O)CS5)C3)c2n1 ZINC000035834574 563120668 /nfs/dbraw/zinc/12/06/68/563120668.db2.gz IUVOTHWPMIKARN-INIZCTEOSA-N 0 3 482.635 3.179 1 0 JGAFHN CC(C)(N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC[C@]2(CCc3ccccc3O2)C1 ZINC000038157271 563132701 /nfs/dbraw/zinc/13/27/01/563132701.db2.gz UMYPPGBOOAJIKE-LXFBAYGMSA-N 0 3 474.605 3.319 1 0 JGAFHN CC(C)(N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N1CCCC2(Cc3ccccc3C2)C1 ZINC000038157279 563132770 /nfs/dbraw/zinc/13/27/70/563132770.db2.gz BOSKKDVVDONTDC-XMMPIXPASA-N 0 3 458.606 3.340 1 0 JGAFHN Cc1ncnc(Nc2n[nH]c3c2CN(C(=O)N[C@H](CN(C)C)c2ccccc2)C3(C)C)c1F ZINC000038210822 563133181 /nfs/dbraw/zinc/13/31/81/563133181.db2.gz HFFQRHOHAQBIAM-QGZVFWFLSA-N 0 3 452.538 3.454 1 0 JGAFHN O=C(NC1CC1)c1ccc(O)cc1OC[C@@H](O)CN1CCC2(Cc3cc(Cl)ccc3O2)CC1 ZINC000038660068 563135198 /nfs/dbraw/zinc/13/51/98/563135198.db2.gz QUWFBAJQLUHXBF-FQEVSTJZSA-N 0 3 472.969 3.147 1 0 JGAFHN Oc1ccc2c3c1O[C@H]1c4c(c5cccc6c5n4CCO6)C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314 ZINC000040379855 563137393 /nfs/dbraw/zinc/13/73/93/563137393.db2.gz LOLBPPLIURJELM-OZBXUNDUSA-N 0 3 456.542 3.438 1 0 JGAFHN Nc1ncnc2c1ncn2[C@@H]1CCC[C@H](N2CCN(C(c3ccccc3)c3ccccc3)CC2)[C@H]1O ZINC000040554534 563145184 /nfs/dbraw/zinc/14/51/84/563145184.db2.gz CBGJUWODFHKZHS-PPJWLVRDSA-N 0 3 483.620 3.270 1 0 JGAFHN N[C@@H](CC(=O)NC1(c2nc3ccccc3s2)CCS(=O)(=O)CC1)Cc1cc(F)c(F)cc1F ZINC000040891573 563152978 /nfs/dbraw/zinc/15/29/78/563152978.db2.gz RLNFYSABAXZGGZ-CQSZACIVSA-N 0 3 497.564 3.194 1 0 JGAFHN Cc1ccc2nc(C3(NC(=O)C[C@H](N)Cc4ccccc4F)CCS(=O)(=O)CC3)sc2c1 ZINC000040896187 563153901 /nfs/dbraw/zinc/15/39/01/563153901.db2.gz GGWUFIQXDXHGQJ-QGZVFWFLSA-N 0 3 475.611 3.224 1 0 JGAFHN CC(C)CNC(=O)c1ccc(-c2ccc(CN)cc2C(=O)Nc2ccc(C(N)=[NH2+])cc2)c(C(=O)[O-])c1 ZINC000040976911 563162270 /nfs/dbraw/zinc/16/22/70/563162270.db2.gz UCAQEHHMRDFVOR-UHFFFAOYSA-N 0 3 487.560 3.433 1 0 JGAFHN N[C@@H](CC(=O)N1CCC[C@H]1COc1ccnc(C(F)(F)F)n1)Cc1cc(F)c(F)cc1F ZINC000043061697 563165840 /nfs/dbraw/zinc/16/58/40/563165840.db2.gz GJCSUYPWABPGBD-OLZOCXBDSA-N 0 3 462.394 3.243 1 0 JGAFHN 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