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)CSC1=Nc2ccccc2C2=NC(CC(=O)NCc3ccc(OC)cc3)C(=O)N21 ZINC000002968404 194186307 /nfs/dbraw/zinc/18/63/07/194186307.db2.gz SACVSQVNSVQEAE-IBGZPJMESA-N 0 3 480.546 2.657 50 0 JFAAHN CN(C)CCNC(=O)[C@@]1(O)c2cc(Br)ccc2NC(=O)N1c1ccc(Cl)cc1 ZINC000003670442 194358317 /nfs/dbraw/zinc/35/83/17/194358317.db2.gz SADQVEJMTUZHLK-IBGZPJMESA-N 0 3 467.751 2.978 50 0 JFAAHN CCC[NH+](CCC)CCNC(=O)[C@H]([N-]S(=O)(=O)c1ccc2c(c1)CCC(=O)N2)c1ccccc1 ZINC000004034423 194371046 /nfs/dbraw/zinc/37/10/46/194371046.db2.gz RXGAAKBVAQXHBF-XMMPIXPASA-N 0 3 486.638 2.829 50 0 JFAAHN CCOC(=O)c1ccc(N2C(=O)C[C@@H](NC3CCN(C(=O)c4ccc(F)cc4)CC3)C2=O)cc1 ZINC000004195700 194383584 /nfs/dbraw/zinc/38/35/84/194383584.db2.gz FJCBJYFFWGECRB-OAQYLSRUSA-N 0 3 467.497 2.529 50 0 JFAAHN CSCC[C@H](NC(=O)c1cc(C)cc(C)c1)C(=O)N1CCC2(CC1)NCCc1nc[nH]c12 ZINC000009409768 194754801 /nfs/dbraw/zinc/75/48/01/194754801.db2.gz PNNHTUWSDYOKAG-FQEVSTJZSA-N 0 3 455.628 2.542 50 0 JFAAHN CN1CCN(C2(CNC(=O)COc3cc(O)c4c(c3)OC(C)(C)CC4=O)CCCCC2)CC1 ZINC000020624329 195191196 /nfs/dbraw/zinc/19/11/96/195191196.db2.gz VUAPXASYYCXBHO-UHFFFAOYSA-N 0 3 459.587 2.581 50 0 JFAAHN CC1CCN(S(=O)(=O)c2ccc3[nH]c(=O)cc(C(=O)NCCN4CCCC[C@H]4C)c3c2)CC1 ZINC000020682090 195204014 /nfs/dbraw/zinc/20/40/14/195204014.db2.gz OJMIIJCFFRDAQP-GOSISDBHSA-N 0 3 474.627 2.553 50 0 JFAAHN O=c1c2c(ncn1CCN1CCOCC1)sc1c2CC[C@H](NCc2ccc(F)c(F)c2)C1 ZINC000020781554 195225109 /nfs/dbraw/zinc/22/51/09/195225109.db2.gz RFGKJTVHGBWZRU-INIZCTEOSA-N 0 3 460.550 2.716 50 0 JFAAHN CC(C)[C@H]([N-]S(=O)(=O)c1cccs1)C(=O)NCCCN1CCC([NH+]2CCCCC2)CC1 ZINC000021052344 195272795 /nfs/dbraw/zinc/27/27/95/195272795.db2.gz TWKAKIYYRCZRCL-NRFANRHFSA-N 0 3 470.705 2.508 50 0 JFAAHN CC(C)[C@H]([N-]S(=O)(=O)c1cccs1)C(=O)NCCCN1CC[NH+](C2CCCCC2)CC1 ZINC000021052429 195272804 /nfs/dbraw/zinc/27/28/04/195272804.db2.gz RXTVEGZIDQFZBB-NRFANRHFSA-N 0 3 470.705 2.508 50 0 JFAAHN CN(CCCNC(=O)CCc1nc(CS(=O)(=O)c2ccccc2)no1)Cc1ccccc1 ZINC000021096962 195275609 /nfs/dbraw/zinc/27/56/09/195275609.db2.gz QRHPTVPNWOCOHB-UHFFFAOYSA-N 0 3 456.568 2.614 50 0 JFAAHN C[C@H](CNC(=O)C1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1)N1CCC(C)CC1 ZINC000058162439 195369435 /nfs/dbraw/zinc/36/94/35/195369435.db2.gz MXHXQANVSZAUNI-OAHLLOKOSA-N 0 3 453.513 2.596 50 0 JFAAHN CCN1CCC(N(C)C(=O)[C@@H]2C[C@@H]3CCCC[C@@H]3N2S(=O)(=O)N2C[C@H](C)C[C@H](C)C2)CC1 ZINC000058201274 195373172 /nfs/dbraw/zinc/37/31/72/195373172.db2.gz OSGDALUSAQFRRM-QWCYLASJSA-N 0 3 468.708 2.785 50 0 JFAAHN CS(=O)(=O)Nc1cc(C(=O)N2CCC(Cc3ccccc3)CC2)ccc1N1CCNCC1 ZINC000096495056 130106672 /nfs/dbraw/zinc/10/66/72/130106672.db2.gz XVHXKIOXAIRILJ-UHFFFAOYSA-N 0 3 456.612 2.563 50 0 JFAAHN CCCN1CCN(CCCNC(=O)CCCn2c(=O)c3cccn3c3ccc(F)cc32)CC1 ZINC000033031791 519857462 /nfs/dbraw/zinc/85/74/62/519857462.db2.gz YAGWWPHBTQHWOB-UHFFFAOYSA-N 0 3 455.578 2.707 50 0 JFAAHN CCCN1CCN(CCNC(=O)c2ccc(-c3ccc(S(=O)(=O)N4CCCC4)s3)cc2)CC1 ZINC000033114799 519857941 /nfs/dbraw/zinc/85/79/41/519857941.db2.gz OHRYREVNCRPMSH-UHFFFAOYSA-N 0 3 490.695 2.957 50 0 JFAAHN CCN(CC)[C@@H](CNC(=O)c1ccc(NC(=O)CSc2nnnn2C)cc1)c1ccccc1 ZINC000022752883 520838330 /nfs/dbraw/zinc/83/83/30/520838330.db2.gz ACLRSXQSGCPESM-FQEVSTJZSA-N 0 3 467.599 2.754 50 0 JFAAHN CCC[C@@]1(C2CCN(C(=O)C=Cc3ccccn3)CC2)NC(=O)N(CC[C@H]2CCCN2C)C1=O ZINC000012246985 520956292 /nfs/dbraw/zinc/95/62/92/520956292.db2.gz MACHVWYNGKTXRH-NGPGFSBPSA-N 0 3 467.614 2.908 50 0 JFAAHN CCCc1ccc(S(=O)(=O)[N-]c2cc(C(=O)N3CCCN(C)CC3)ccc2N2CC[NH2+]CC2)cc1 ZINC000033033607 521412997 /nfs/dbraw/zinc/41/29/97/521412997.db2.gz JZZFUGRLGQUSEG-UHFFFAOYSA-N 0 3 499.681 2.627 50 0 JFAAHN CCN1CCN(CCNC(=O)c2ccc(C[S@](=O)c3ccc(Br)cc3)o2)CC1 ZINC000020514790 521683484 /nfs/dbraw/zinc/68/34/84/521683484.db2.gz VRTYKMQCGDPPMI-MUUNZHRXSA-N 0 3 468.417 2.717 50 0 JFAAHN CCN1CCN(Cc2ccc(NC(=O)C3CCN(c4ncnc5onc(C)c54)CC3)cc2)CC1 ZINC000021533184 521687713 /nfs/dbraw/zinc/68/77/13/521687713.db2.gz SBXBCHFKCUUOES-UHFFFAOYSA-N 0 3 463.586 2.919 50 0 JFAAHN CCc1nc2cc(C(=O)NCC3CCN(CCO)CC3)cc(NC(=O)c3ccccc3OC)c2n1C ZINC000014986303 522483765 /nfs/dbraw/zinc/48/37/65/522483765.db2.gz QKVNBXAQKXQFTE-UHFFFAOYSA-N 0 3 493.608 2.831 50 0 JFAAHN COc1cc(OC)cc(C(=O)N2CCN([C@@H](C(=O)NCCN3CCCCC3)C3CCCC3)CC2)c1 ZINC000036255067 522845888 /nfs/dbraw/zinc/84/58/88/522845888.db2.gz LPCDCEDGTPSGQW-RUZDIDTESA-N 0 3 486.657 2.623 50 0 JFAAHN CN(CCNC(=O)c1cc(=O)[nH]c2ccc(S(=O)(=O)N3CCCCC3)cc21)Cc1ccccc1 ZINC000008662080 522861388 /nfs/dbraw/zinc/86/13/88/522861388.db2.gz JBRDAHGQJPNKCM-UHFFFAOYSA-N 0 3 482.606 2.565 50 0 JFAAHN CCn1c(=O)c(N2CCC[C@H](C(=O)NC3CCN(Cc4ccccc4)CC3)C2)nc2cccnc21 ZINC000033259411 523102271 /nfs/dbraw/zinc/10/22/71/523102271.db2.gz YVDUHCUUIUPVGX-NRFANRHFSA-N 0 3 474.609 2.809 50 0 JFAAHN CCn1nc(C(=O)N2CCOCC2)c2c1CC[C@@H](NCc1ccccc1OC(F)(F)F)C2 ZINC000014538807 523612380 /nfs/dbraw/zinc/61/23/80/523612380.db2.gz KDTHQICTZDTOKF-MRXNPFEDSA-N 0 3 452.477 2.921 50 0 JFAAHN COCCN1C(=O)N(CCCc2cccnc2)C(=O)C12CCN(Cc1ccc3c(c1)OCCO3)CC2 ZINC000014745374 523802160 /nfs/dbraw/zinc/80/21/60/523802160.db2.gz MZQRFNHDXAWVKD-UHFFFAOYSA-N 0 3 494.592 2.731 50 0 JFAAHN COCCN1C(=O)N[C@@](Cc2cccc(OC)c2)(C2CCN(Cc3ccc(O)c(OC)c3)CC2)C1=O ZINC000014961266 523805013 /nfs/dbraw/zinc/80/50/13/523805013.db2.gz ROHJQYFKPCHGJF-MHZLTWQESA-N 0 3 497.592 2.801 50 0 JFAAHN CN1CCN(CCCN2C(=O)c3cc4occc4n3C[C@@]2(C)C(=O)NC2CCCCC2)CC1 ZINC000021810684 523895103 /nfs/dbraw/zinc/89/51/03/523895103.db2.gz RNZBFEHHUXJGOX-VWLOTQADSA-N 0 3 455.603 2.535 50 0 JFAAHN C[C@@H]1CCCCN1S(=O)(=O)c1ccc2[nH]c(=O)cc(C(=O)NCCN3CCCCCC3)c2c1 ZINC000008812086 524117003 /nfs/dbraw/zinc/11/70/03/524117003.db2.gz VHTNJQUMPPKEED-GOSISDBHSA-N 0 3 474.627 2.697 50 0 JFAAHN Cc1cc(C)c(C(=O)N2CCC([C@@]3(Cc4cccc(F)c4)NC(=O)N(CCN(C)C)C3=O)CC2)[nH]1 ZINC000014956950 524222751 /nfs/dbraw/zinc/22/27/51/524222751.db2.gz VLHBCOIJKHRJBT-AREMUKBSSA-N 0 3 483.588 2.718 50 0 JFAAHN COc1ccccc1CN1CCC([C@@]2(c3ccccn3)NC(=O)N(C[C@@H]3CCCO3)C2=O)CC1 ZINC000012204485 524449919 /nfs/dbraw/zinc/44/99/19/524449919.db2.gz PNLXDXLEGHIFOV-LVXARBLLSA-N 0 3 464.566 2.929 50 0 JFAAHN Cc1ccsc1C(=O)N1CCN(CCOc2cccc(CN(C)C[C@@H]3CCC(=O)N3)c2)CC1 ZINC000014994058 525821026 /nfs/dbraw/zinc/82/10/26/525821026.db2.gz CFXSGJPNIBSZHX-NRFANRHFSA-N 0 3 470.639 2.604 50 0 JFAAHN COc1cccc(CNC(=O)COc2ccc(N3CCN(C4CCCCC4)CC3)nn2)c1OC ZINC000014882921 525971868 /nfs/dbraw/zinc/97/18/68/525971868.db2.gz XRNODIMQIVFINR-UHFFFAOYSA-N 0 3 469.586 2.644 50 0 JFAAHN Cc1c2cnn(CC(=O)NCCN3CCCCCC3)c(=O)c2c(C)n1Cc1ccc(F)cc1 ZINC000020417376 525993953 /nfs/dbraw/zinc/99/39/53/525993953.db2.gz OWJHRBGAISFNSR-UHFFFAOYSA-N 0 3 453.562 2.994 50 0 JFAAHN O=C(CCC(=O)N1CCN(C2CCCCC2)CC1)N1CCN(c2nc3cccnc3s2)CC1 ZINC000064955465 526379984 /nfs/dbraw/zinc/37/99/84/526379984.db2.gz GPXSMBDGKXRZSW-UHFFFAOYSA-N 0 3 470.643 2.597 50 0 JFAAHN Cc1noc(/C=C/c2ccc(C)cc2)c1S(=O)(=O)N1CCC(C(=O)NCCN(C)C)CC1 ZINC000033058746 526457722 /nfs/dbraw/zinc/45/77/22/526457722.db2.gz KVINGZMRXCMPSQ-MDZDMXLPSA-N 0 3 460.600 2.540 50 0 JFAAHN Cn1c(=O)c(C(=O)Nc2ccc(CN3CCCCC3)cc2)nn(-c2ccc(Cl)cc2)c1=O ZINC000064966891 527022841 /nfs/dbraw/zinc/02/28/41/527022841.db2.gz YVAAHSHVHFZPRO-UHFFFAOYSA-N 0 3 453.930 2.823 50 0 JFAAHN Cn1c2ccccc2n(CC(=O)NCCCN(CCc2ccccc2)Cc2ccco2)c(=O)c1=O ZINC000033068457 527110772 /nfs/dbraw/zinc/11/07/72/527110772.db2.gz QQNXLKXDMCOAIE-UHFFFAOYSA-N 0 3 474.561 2.544 50 0 JFAAHN Cn1c2ccccc2nc(N2CCC(C(=O)NC3CCN(Cc4ccccc4)CC3)CC2)c1=O ZINC000022583288 527113712 /nfs/dbraw/zinc/11/37/12/527113712.db2.gz AOLSNGCHGIYEGH-UHFFFAOYSA-N 0 3 459.594 2.931 50 0 JFAAHN Cc1nn(CC(=O)NCCN2CCCCC2)c(=O)c2c1nn(-c1ccc(Cl)cc1)c2-n1cccc1 ZINC000021647748 527701931 /nfs/dbraw/zinc/70/19/31/527701931.db2.gz IAHNOEUZQAQZDG-UHFFFAOYSA-N 0 3 493.999 2.937 50 0 JFAAHN CCOC(=O)c1c(-c2ccc(OC)cc2)csc1NC(=O)CNCCCN1CCOCC1 ZINC000008955389 554836784 /nfs/dbraw/zinc/83/67/84/554836784.db2.gz RNJCIHBIXZBHLT-UHFFFAOYSA-N 0 3 461.584 2.851 50 0 JFAAHN Cc1ccc(N2C[C@@H](C)Cn3c4c(nc32)n(C)c(=O)n(CCN2CCCCC2)c4=O)cc1C ZINC000009156909 554946465 /nfs/dbraw/zinc/94/64/65/554946465.db2.gz QLSPQHPKKNAUIQ-QGZVFWFLSA-N 0 3 450.587 2.787 50 0 JFAAHN C[C@@H]1C[C@H](C)CN(CCNC(=O)C2CCN(c3ncnc4c3nc3n4CCCCC3)CC2)C1 ZINC000009211299 554981286 /nfs/dbraw/zinc/98/12/86/554981286.db2.gz YDVMFVPAOKLLCG-KDURUIRLSA-N 0 3 453.635 2.863 50 0 JFAAHN COc1ccc([C@@H](CNC(=O)Cc2c(C)nc3nc(SC)nn3c2C)N2CCCC2)cc1 ZINC000009385585 555148683 /nfs/dbraw/zinc/14/86/83/555148683.db2.gz DUFMHASVZBZOIX-HXUWFJFHSA-N 0 3 454.600 2.967 50 0 JFAAHN CCCCN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccc(Cl)cc2Cl)CC1 ZINC000009714445 555443496 /nfs/dbraw/zinc/44/34/96/555443496.db2.gz NYYRNTIWQKZFCQ-UHFFFAOYSA-N 0 3 465.385 2.701 50 0 JFAAHN CCN(CC)CCn1c2c(c(SCC(=O)Nc3cc(OC)ccc3OC)nc1=O)CCC2 ZINC000009745476 555476665 /nfs/dbraw/zinc/47/66/65/555476665.db2.gz DNDMKYZFUMMDLG-UHFFFAOYSA-N 0 3 460.600 2.822 50 0 JFAAHN CCN(CC)CCn1c2c(c(SCC(=O)Nc3cc(OC)cc(OC)c3)nc1=O)CCC2 ZINC000009745704 555477267 /nfs/dbraw/zinc/47/72/67/555477267.db2.gz ZKAJPXBNNYZMLX-UHFFFAOYSA-N 0 3 460.600 2.822 50 0 JFAAHN O=C(NC1CCN(Cc2ccccc2)CC1)[C@@H]1CCCN(S(=O)(=O)c2cccc3nsnc32)C1 ZINC000009838106 555542688 /nfs/dbraw/zinc/54/26/88/555542688.db2.gz BGGLAPMIZVEBGC-LJQANCHMSA-N 0 3 499.662 2.873 50 0 JFAAHN CCN(CC)CCN(C(=O)CN1C(=O)c2ccccc2C1=O)c1nc2cc3c(cc2s1)OCO3 ZINC000010066864 555614025 /nfs/dbraw/zinc/61/40/25/555614025.db2.gz UJEMRQJONVAEAR-UHFFFAOYSA-N 0 3 480.546 2.996 50 0 JFAAHN Cc1cc(C)cc(N2C[C@@H](C)Cn3c4c(nc32)n(C)c(=O)n(CCN2CCCCC2)c4=O)c1 ZINC000010105078 555618350 /nfs/dbraw/zinc/61/83/50/555618350.db2.gz PNYZZQOYUXQIEP-LJQANCHMSA-N 0 3 450.587 2.787 50 0 JFAAHN CCN1CCN(CCCNC(=O)[C@H]2c3ccccc3C(=O)N(C)[C@@H]2c2ccc(OC)cc2)CC1 ZINC000020109003 555644330 /nfs/dbraw/zinc/64/43/30/555644330.db2.gz UCGNAQLAYWMPNH-LOSJGSFVSA-N 0 3 464.610 2.750 50 0 JFAAHN COc1cc2c(cc1OC)[C@H](C(=O)NCCCN1CCN(C)CC1)[C@H](c1ccccc1F)N(C)C2=O ZINC000020114296 555652083 /nfs/dbraw/zinc/65/20/83/555652083.db2.gz RRMDOQYJSUVKBK-DQEYMECFSA-N 0 3 498.599 2.507 50 0 JFAAHN CCN1CCN(CCCNC(=O)c2cn(CC(C)C)c(=O)c3c2c2ccccc2n3C)CC1 ZINC000020138792 555661982 /nfs/dbraw/zinc/66/19/82/555661982.db2.gz XURIQUSOSWSFAH-UHFFFAOYSA-N 0 3 451.615 2.907 50 0 JFAAHN CCN1CCN(CCNC(=O)CSCc2nc(-c3ccc(OC)c(OC)c3)oc2C)CC1 ZINC000020241126 555736539 /nfs/dbraw/zinc/73/65/39/555736539.db2.gz WNXZERLGVDOBMV-UHFFFAOYSA-N 0 3 462.616 2.654 50 0 JFAAHN Cc1c2c(nn1-c1ccccc1)c(=O)n(CC(=O)NCCCN1CCc3ccccc3C1)nc2C ZINC000020563118 555814779 /nfs/dbraw/zinc/81/47/79/555814779.db2.gz OFVCQDGZFAYGNO-UHFFFAOYSA-N 0 3 470.577 2.764 50 0 JFAAHN CN1CCN(CCCNC(=O)c2ccc(NC(=O)N3CCSc4ncccc43)cc2)CC1 ZINC000020565083 555819449 /nfs/dbraw/zinc/81/94/49/555819449.db2.gz FKOZVRBRUASVEW-UHFFFAOYSA-N 0 3 454.600 2.593 50 0 JFAAHN O=C(c1cc2ncccn2n1)N1CCc2c(cc(-c3ccncc3)c(=O)n2CCN2CCCCC2)C1 ZINC000014534511 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555435473 /nfs/dbraw/zinc/43/54/73/555435473.db2.gz DETKUMVRMCGKLY-WWDZGPRUSA-N 0 3 479.672 2.767 50 0 JFAAHN CCN1CCN(c2ccc(NC(=O)c3ccc(OC)c(S(=O)(=O)N4CCCC4)c3)cc2)CC1 ZINC000009716980 555450632 /nfs/dbraw/zinc/45/06/32/555450632.db2.gz GYQGAGKDQAHAOT-UHFFFAOYSA-N 0 3 472.611 2.874 50 0 JFAAHN COc1ccc(-c2cc3c(=O)n(CC(=O)NC4CCN(Cc5ccccc5)CC4)nc(C)n3n2)cc1 ZINC000009727934 555462018 /nfs/dbraw/zinc/46/20/18/555462018.db2.gz LPOIMWRBQKEQFL-UHFFFAOYSA-N 0 3 486.576 2.656 50 0 JFAAHN CCN(CC)CCn1c2c(c(SCC(=O)Nc3ccc(OC)c(OC)c3)nc1=O)CCC2 ZINC000009745465 555476770 /nfs/dbraw/zinc/47/67/70/555476770.db2.gz WCACHHLDSITATO-UHFFFAOYSA-N 0 3 460.600 2.822 50 0 JFAAHN COc1ccc(NC(C)=O)cc1S(=O)(=O)N[C@@H]1CC2(CCN(C)CC2)Oc2ccccc21 ZINC000009793938 555512198 /nfs/dbraw/zinc/51/21/98/555512198.db2.gz WSFNIHKUYIKEHT-LJQANCHMSA-N 0 3 459.568 2.920 50 0 JFAAHN Cc1cccc(N2CCN(CCCNC(=O)Cn3ncc4c5ccccc5[nH]c4c3=O)C[C@H]2C)c1 ZINC000013809676 555624043 /nfs/dbraw/zinc/62/40/43/555624043.db2.gz 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CCOC(=O)N1CCC2(CC1)OC(=O)C(C)=C2C(=O)NC1CCN(Cc2ccccc2)CC1 ZINC000020531876 555799691 /nfs/dbraw/zinc/79/96/91/555799691.db2.gz VBHMBJWUYQPTMG-UHFFFAOYSA-N 0 3 455.555 2.632 50 0 biogenic JFAAHN O=C(COc1ccc(N2CCN(C3CCCCC3)CC2)nn1)NC[C@@H]1OCCc2ccccc21 ZINC000011783781 555814848 /nfs/dbraw/zinc/81/48/48/555814848.db2.gz APJFUOPAZZECPK-QHCPKHFHSA-N 0 3 465.598 2.740 50 0 JFAAHN Cc1csc([C@@H](C)N(C)C(=O)C[C@]2(c3cccc(F)c3)CC(=O)N(CCN(C)C)C2=O)n1 ZINC000011784137 555815539 /nfs/dbraw/zinc/81/55/39/555815539.db2.gz CCFBCXWJIFWJAY-WAIKUNEKSA-N 0 3 460.575 2.759 50 0 JFAAHN CCCc1cc(CN(C)C(=O)C[C@@]2(c3ccccc3Cl)CC(=O)N(CCN(C)C)C2=O)[nH]n1 ZINC000011786361 555819562 /nfs/dbraw/zinc/81/95/62/555819562.db2.gz JUDANWGZQHOTJI-DEOSSOPVSA-N 0 3 474.005 2.623 50 0 JFAAHN CCCc1cc(CN(C)C(=O)C[C@@]2(c3ccccc3Cl)CC(=O)N(CCN(C)C)C2=O)n[nH]1 ZINC000011786361 555819565 /nfs/dbraw/zinc/81/95/65/555819565.db2.gz JUDANWGZQHOTJI-DEOSSOPVSA-N 0 3 474.005 2.623 50 0 JFAAHN COc1cc(CN[C@@H]2CCc3c(c(C(=O)N(C)Cc4ccco4)nn3C)C2)cc(OC)c1OC ZINC000014534594 555823296 /nfs/dbraw/zinc/82/32/96/555823296.db2.gz BBXUWZRKDOHUMP-QGZVFWFLSA-N 0 3 468.554 2.958 50 0 JFAAHN COC(=O)c1ccc(CN2CCC3(CC2)C(=O)N(CCCc2ccncc2)C(=O)N3C)cc1 ZINC000014538055 555827625 /nfs/dbraw/zinc/82/76/25/555827625.db2.gz DGHSVAFCBAFDHL-UHFFFAOYSA-N 0 3 450.539 2.730 50 0 JFAAHN CC[C@@H](C)C(=O)N1CCC([C@]2(Cc3ccccc3)NC(=O)N(CCN3CCCC3)C2=O)CC1 ZINC000011814908 555829938 /nfs/dbraw/zinc/82/99/38/555829938.db2.gz XNRUHCWDIVQPKV-IBVKSMDESA-N 0 3 454.615 2.900 50 0 JFAAHN COC(=O)CN1C(=O)N(CCc2ccccc2)C2(CCN(Cc3ccc(NC(C)=O)cc3)CC2)C1=O ZINC000014541056 555831471 /nfs/dbraw/zinc/83/14/71/555831471.db2.gz HGAIPMPXHVEICX-UHFFFAOYSA-N 0 3 492.576 2.660 50 0 JFAAHN O=c1ccc(-c2ccc(S(=O)(=O)N3CCC(CN4CCc5ccccc5C4)CC3)s2)n[nH]1 ZINC000020583728 555837442 /nfs/dbraw/zinc/83/74/42/555837442.db2.gz QICKBZABACLBLR-UHFFFAOYSA-N 0 3 470.620 2.957 50 0 JFAAHN CCN1CCN(c2ccc(NC(=O)c3ccc(S(=O)(=O)NC[C@@H]4CCCO4)cc3)cc2)CC1 ZINC000011951992 555869927 /nfs/dbraw/zinc/86/99/27/555869927.db2.gz DEHNVIIYRHLRBG-QFIPXVFZSA-N 0 3 472.611 2.538 50 0 JFAAHN CCN1CCN(c2ccc(NC(=O)CN3C(=O)N[C@]4(CCCc5ccccc54)C3=O)cc2)CC1 ZINC000011948507 555870068 /nfs/dbraw/zinc/87/00/68/555870068.db2.gz MITSFEUWOVHVIV-SANMLTNESA-N 0 3 461.566 2.551 50 0 JFAAHN CC1(C(=O)N2CCC([C@]3(Cc4ccccc4)NC(=O)N(CCN4CCCC4)C3=O)CC2)CC1 ZINC000011971121 555873864 /nfs/dbraw/zinc/87/38/64/555873864.db2.gz UUZVNYMOKWGITO-SANMLTNESA-N 0 3 452.599 2.654 50 0 JFAAHN COC(=O)c1c(OCCCc2cnn(C)c2)cc(=O)n2c1CCN(C[C@@H]1CC=CCC1)CC2 ZINC000012036641 555889825 /nfs/dbraw/zinc/88/98/25/555889825.db2.gz AKIRNNHAVYFEMO-LJQANCHMSA-N 0 3 454.571 2.594 50 0 JFAAHN COC(=O)C1CCN([C@@H]2CCCN(c3nc(C)c4ccc(S(C)(=O)=O)cc4n3)CC2)CC1 ZINC000012041398 555893998 /nfs/dbraw/zinc/89/39/98/555893998.db2.gz MBMYKAKMEHBYEL-GOSISDBHSA-N 0 3 460.600 2.586 50 0 JFAAHN COc1ccc(OC)c(-c2ccc(C(=O)N(C)C3CCN(C)CC3)c(N3CCN(C)CC3)n2)c1 ZINC000012098858 555906012 /nfs/dbraw/zinc/90/60/12/555906012.db2.gz OSDCBBSCOWRXQN-UHFFFAOYSA-N 0 3 467.614 2.684 50 0 JFAAHN COc1cc(C)c(S(=O)(=O)N2CCN(c3cc(N4CCCCC4)nc(C)n3)CC2)cc1C ZINC000015671292 555928263 /nfs/dbraw/zinc/92/82/63/555928263.db2.gz CIXNNWQETLJNHS-UHFFFAOYSA-N 0 3 459.616 2.912 50 0 JFAAHN Cc1nn(C)c(C)c1CN(C(=O)C[C@@]1(c2cccc(F)c2)CC(=O)N(CCN(C)C)C1=O)C(C)C ZINC000012192078 555939080 /nfs/dbraw/zinc/93/90/80/555939080.db2.gz FRBKCHSVDVACNG-AREMUKBSSA-N 0 3 485.604 2.562 50 0 JFAAHN COc1ccc(-c2noc(CN3CCC[C@H](C(=O)NCCN4CCCC[C@@H]4C)C3)n2)cc1OC ZINC000015726203 555963879 /nfs/dbraw/zinc/96/38/79/555963879.db2.gz YVPLBBZMVKEZGX-ICSRJNTNSA-N 0 3 471.602 2.956 50 0 JFAAHN COc1ccc(-c2noc(CN3CCC[C@H](C(=O)NCCN4CCC(C)CC4)C3)n2)cc1OC ZINC000015726270 555963899 /nfs/dbraw/zinc/96/38/99/555963899.db2.gz YOWROZXPISUMGH-FQEVSTJZSA-N 0 3 471.602 2.814 50 0 JFAAHN CCN1CCN(CCCNC(=O)c2ccc(-n3nc(OCc4cccc(F)c4)ccc3=O)cc2)CC1 ZINC000022938557 555991806 /nfs/dbraw/zinc/99/18/06/555991806.db2.gz OMUQCPUYSKVJSU-UHFFFAOYSA-N 0 3 493.583 2.708 50 0 JFAAHN Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)NC[C@@H](c1ccccc1)N1CCCC1 ZINC000012585964 556083419 /nfs/dbraw/zinc/08/34/19/556083419.db2.gz REJYTEOEEZEJMX-QHCPKHFHSA-N 0 3 457.596 2.583 50 0 JFAAHN O=C(NC[C@H](c1cccs1)N1CCCC1)C1CCN(C2=NS(=O)(=O)c3ccccc32)CC1 ZINC000012936315 556151175 /nfs/dbraw/zinc/15/11/75/556151175.db2.gz FWNUAGOHOSLYFS-LJQANCHMSA-N 0 3 472.636 2.862 50 0 JFAAHN CC(C)[C@H](NCC(=O)N1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1)c1cccs1 ZINC000012944413 556156759 /nfs/dbraw/zinc/15/67/59/556156759.db2.gz LNRJWVQTCMLDRA-FQEVSTJZSA-N 0 3 457.568 2.846 50 0 JFAAHN CCOc1ccc(S(=O)(=O)NCCC(=O)NC[C@H](c2ccc(OC)cc2)N2CCCC2)cc1 ZINC000017911332 556270973 /nfs/dbraw/zinc/27/09/73/556270973.db2.gz WRILWZNSNIWCPH-HSZRJFAPSA-N 0 3 475.611 2.716 50 0 JFAAHN O=C1c2ccccc2C(=O)N1CCCCN1CCN(CCCCN2C(=O)c3ccccc3C2=O)CC1 ZINC000019314410 556340158 /nfs/dbraw/zinc/34/01/58/556340158.db2.gz XTGNFFBHKJNVBJ-UHFFFAOYSA-N 0 3 488.588 2.757 50 0 JFAAHN O=C(C[C@@]1(c2cccc(F)c2)CC(=O)N(Cc2cccnc2)C1=O)N1CCN(C2CCCC2)CC1 ZINC000019732679 556363168 /nfs/dbraw/zinc/36/31/68/556363168.db2.gz ANVTWMNQVKPPFW-MHZLTWQESA-N 0 3 478.568 2.895 50 0 JFAAHN O=c1c2c(ncn1CCN1CCOCC1)sc1c2CC[C@H](NCc2cc(F)cc(F)c2)C1 ZINC000019741963 556364681 /nfs/dbraw/zinc/36/46/81/556364681.db2.gz QILCIAGMJZFFIU-SFHVURJKSA-N 0 3 460.550 2.716 50 0 JFAAHN CCN1CCN(CCCNC(=O)[C@H](C)n2c3cc(C)c(C)cc3nc(C(F)(F)F)c2=O)CC1 ZINC000032945096 556559724 /nfs/dbraw/zinc/55/97/24/556559724.db2.gz BEKKCAAUEDBCJD-KRWDZBQOSA-N 0 3 467.536 2.737 50 0 JFAAHN CCc1ccc(N2C[C@@H](C)Cn3c4c(nc32)n(C)c(=O)n(CCN2CCCCC2)c4=O)cc1 ZINC000008706314 569594337 /nfs/dbraw/zinc/59/43/37/569594337.db2.gz VNXWPJHKJDGFKN-GOSISDBHSA-N 0 3 450.587 2.733 50 0 JFAAHN O=C(NCCCN1C(=O)NC2(CCCC2)C1=O)[C@@]1(C(F)(F)F)CCN(Cc2ccccc2)C1 ZINC000062580167 569611764 /nfs/dbraw/zinc/61/17/64/569611764.db2.gz IMDVKQBPKYJABY-OAQYLSRUSA-N 0 3 466.504 2.812 50 0 JFAAHN CCN1CCC[C@@H]1CNC(=O)C1CCN(S(=O)(=O)c2ccc(-c3noc(C4CC4)n3)cc2)CC1 ZINC000033276805 569622193 /nfs/dbraw/zinc/62/21/93/569622193.db2.gz ITDQBHPHQBHGMI-HXUWFJFHSA-N 0 3 487.626 2.615 50 0 JFAAHN Cc1cc2c(cc3n2C[C@](C)(C(=O)NC2CCCCC2)N(CCCN2CCN(C)CC2)C3=O)o1 ZINC000033331894 569624568 /nfs/dbraw/zinc/62/45/68/569624568.db2.gz DMYGXKKYVJOTMS-AREMUKBSSA-N 0 3 469.630 2.844 50 0 JFAAHN CCN1CCN(CCNC(=O)[C@H]2CCCN(c3nc4c(s3)c(C)nn4-c3ccccc3)C2)CC1 ZINC000065081386 569660043 /nfs/dbraw/zinc/66/00/43/569660043.db2.gz GISXKEOZWDBTQG-FQEVSTJZSA-N 0 3 481.670 2.761 50 0 JFAAHN COc1ccc(CC(=O)N2CCc3n[nH]c(C(=O)N4CCN(Cc5ccccc5)CC4)c3C2)cc1 ZINC000034789636 569660143 /nfs/dbraw/zinc/66/01/43/569660143.db2.gz FIOFWGQRHAWEMB-UHFFFAOYSA-N 0 3 473.577 2.504 50 0 JFAAHN CC1CCN(S(=O)(=O)c2ccc(-c3nnc(C(=O)NCCN4CCCCCC4)o3)cc2)CC1 ZINC000065113894 569665246 /nfs/dbraw/zinc/66/52/46/569665246.db2.gz WKEDANDUHGXAPI-UHFFFAOYSA-N 0 3 475.615 2.763 50 0 JFAAHN O=C(NCCN1CCCCCC1)c1nc(-c2ccc(S(=O)(=O)N3CCCCC3)cc2)no1 ZINC000065319170 569673883 /nfs/dbraw/zinc/67/38/83/569673883.db2.gz SKLSIEFPEFWFJU-UHFFFAOYSA-N 0 3 461.588 2.517 50 0 JFAAHN CCOc1ccccc1[C@@H]1NC(=O)NC(CN2CCN(C3CCCCC3)CC2)=C1C(=O)OC ZINC000067287904 569684696 /nfs/dbraw/zinc/68/46/96/569684696.db2.gz UIBHLKNWDJBJMQ-QHCPKHFHSA-N 0 3 456.587 2.817 50 0 JFAAHN CCN(CC)C(=O)c1ccc2c(c1)N(CC(=O)NC1CCN(Cc3ccccc3)CC1)C(=O)CO2 ZINC000035377094 569685150 /nfs/dbraw/zinc/68/51/50/569685150.db2.gz FKCSPYYQRUNPOG-UHFFFAOYSA-N 0 3 478.593 2.675 50 0 JFAAHN Cc1cccc(N2CCN(CCCCNC(=O)[C@H]3CCCN3S(=O)(=O)c3cccs3)CC2)c1 ZINC000068821362 569692306 /nfs/dbraw/zinc/69/23/06/569692306.db2.gz JMKLGMXMYXMIFA-JOCHJYFZSA-N 0 3 490.695 2.928 50 0 JFAAHN CCOC(=O)c1[nH]c(C)c(CCC(=O)N2CCC(C(=O)NCCN3CCCCC3)CC2)c1C ZINC000035447484 569696131 /nfs/dbraw/zinc/69/61/31/569696131.db2.gz MJYYCXBSYGSFQE-UHFFFAOYSA-N 0 3 460.619 2.582 50 0 JFAAHN O=C(CN1CCN(C(=O)Nc2ccc(Cl)cc2)CC1=O)NC1CCN(Cc2ccccc2)CC1 ZINC000035537142 569702201 /nfs/dbraw/zinc/70/22/01/569702201.db2.gz KQZXNHAWDPSYRS-UHFFFAOYSA-N 0 3 484.000 2.797 50 0 JFAAHN Cc1nc(N2CCCC2)cc(N2CCN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)CC2)n1 ZINC000072441897 569704147 /nfs/dbraw/zinc/70/41/47/569704147.db2.gz HMQQEFGHZPPYBA-UHFFFAOYSA-N 0 3 455.506 2.915 50 0 JFAAHN CN1CCN(CCCNC(=O)CC2CCN(C(=O)c3cc4cc(Cl)ccc4[nH]3)CC2)CC1 ZINC000035562027 569704609 /nfs/dbraw/zinc/70/46/09/569704609.db2.gz CTODQNLBMNJGJM-UHFFFAOYSA-N 0 3 460.022 2.817 50 0 JFAAHN COc1cc(CN[C@@H](C)c2ccc(NS(C)(=O)=O)cc2)ccc1OCC(=O)N1CCCC1 ZINC000095373585 569722945 /nfs/dbraw/zinc/72/29/45/569722945.db2.gz GGQAKZUMIASPQC-KRWDZBQOSA-N 0 3 461.584 2.919 50 0 JFAAHN CCN1CCN(c2cc(C(F)(F)F)nc(SCc3ccc(C(=O)NCCN(C)C)o3)n2)CC1 ZINC000096211167 569738279 /nfs/dbraw/zinc/73/82/79/569738279.db2.gz BATGAHLVHFARAF-UHFFFAOYSA-N 0 3 486.564 2.814 50 0 JFAAHN CCN1CCN(c2cc(C(C)C)nc(SCc3ccc(C(=O)NCCN(C)C)o3)n2)CC1 ZINC000096211520 569738420 /nfs/dbraw/zinc/73/84/20/569738420.db2.gz LGJLWVSMHBZENP-UHFFFAOYSA-N 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569692532 /nfs/dbraw/zinc/69/25/32/569692532.db2.gz RKFPNXXKTIOUCX-GOSISDBHSA-N 0 3 465.436 2.588 50 0 JFAAHN CN(Cc1ccccc1)Cc1c(O)c(=O)cc(CN2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)n1C ZINC000085874985 569715656 /nfs/dbraw/zinc/71/56/56/569715656.db2.gz AZOVDONMMZHDQV-RTWAWAEBSA-N 0 3 460.578 2.504 50 0 biogenic JFAAHN O=C(C1CCCCC1)N1CCCN(c2nc(CN3CC[NH+](C4CCCCC4)CC3)cc(=O)[n-]2)CC1 ZINC000035926699 569729872 /nfs/dbraw/zinc/72/98/72/569729872.db2.gz DQEBGTIQKRVWHD-UHFFFAOYSA-N 0 3 484.689 2.839 50 0 JFAAHN CCN1C2=C(C(=O)N(CCC(=O)NCCN(C)C)C2)[C@H](c2cccc(Oc3ccccc3)c2)NC1=O ZINC000035967186 569738719 /nfs/dbraw/zinc/73/87/19/569738719.db2.gz AAJFECXZHZGAOI-VWLOTQADSA-N 0 3 491.592 2.729 50 0 JFAAHN CCOC(=O)c1ccc(N2C(=O)C[C@@H](NC3CCN(C(=O)c4cccc(F)c4)CC3)C2=O)cc1 ZINC000100191387 569755032 /nfs/dbraw/zinc/75/50/32/569755032.db2.gz YYHFZPIDTDVWKX-OAQYLSRUSA-N 0 3 467.497 2.529 50 0 JFAAHN COc1ccc(CCN2C[C@@H](C(=O)NCCCN(C)Cc3ccccc3)CC2=O)cc1OC ZINC000036717825 569780402 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COc1cccc(-n2c(CNC(=O)c3c(OC)cccc3OC)nnc2SCCN(C)C)c1 ZINC000020586891 555837361 /nfs/dbraw/zinc/83/73/61/555837361.db2.gz FCDIUIKKNDDHBI-UHFFFAOYSA-N 0 3 471.583 2.877 50 0 JFAAHN O=C([C@H]1CCC(=O)N1)N1CCOc2ccc(CN3CCC(OCc4ccccc4)CC3)cc2C1 ZINC000011871974 555847187 /nfs/dbraw/zinc/84/71/87/555847187.db2.gz KKBHQSPUBDORHB-XMMPIXPASA-N 0 3 463.578 2.867 50 0 JFAAHN COC(=O)c1ccc(CN2CCC([C@]3(c4ccccn4)NC(=O)N(C[C@@H]4CCCO4)C3=O)CC2)cc1 ZINC000011913007 555862354 /nfs/dbraw/zinc/86/23/54/555862354.db2.gz MKGVVCYPJIZJKY-WXVAWEFUSA-N 0 3 492.576 2.707 50 0 JFAAHN Cc1ccccc1N1CCN(C(=O)C[C@@]2(c3ccccc3C)CC(=O)N(CCN(C)C)C2=O)CC1 ZINC000011913533 555863477 /nfs/dbraw/zinc/86/34/77/555863477.db2.gz DLHZQSCAZNGFGY-NDEPHWFRSA-N 0 3 476.621 2.601 50 0 JFAAHN COCCc1ccc(OC[C@@H](O)CN(C[C@H](O)COc2ccc(CCOC)cc2)C(C)C)cc1 ZINC000022063147 555868299 /nfs/dbraw/zinc/86/82/99/555868299.db2.gz FPFJXNCXQDHWGC-DQEYMECFSA-N 0 3 475.626 2.954 50 0 in-vitro JFAAHN CCN1CCN(c2ccc(NC(=O)CN3C(=O)N[C@@]4(CCCc5ccccc54)C3=O)cc2)CC1 ZINC000011948514 555870034 /nfs/dbraw/zinc/87/00/34/555870034.db2.gz MITSFEUWOVHVIV-AREMUKBSSA-N 0 3 461.566 2.551 50 0 JFAAHN COC(=O)c1cn([C@@H]2C[C@@H](C(=O)NCc3ccc(OC)cc3)N(C3CCCCCC3)C2)nn1 ZINC000012100196 555907821 /nfs/dbraw/zinc/90/78/21/555907821.db2.gz JJJGBWUQPNKKRZ-KNQAVFIVSA-N 0 3 455.559 2.728 50 0 JFAAHN CCC(CC)CN1C[C@H](n2cc(C(=O)OC)nn2)C[C@H]1C(=O)NCCc1c[nH]c2ccccc12 ZINC000012183672 555935701 /nfs/dbraw/zinc/93/57/01/555935701.db2.gz VESSYMSCKQBWCL-XXBNENTESA-N 0 3 466.586 2.957 50 0 JFAAHN Cc1nn(C)c(C)c1CN(C(=O)C[C@]1(c2cccc(F)c2)CC(=O)N(CCN(C)C)C1=O)C(C)C ZINC000012192080 555939181 /nfs/dbraw/zinc/93/91/81/555939181.db2.gz FRBKCHSVDVACNG-SANMLTNESA-N 0 3 485.604 2.562 50 0 JFAAHN CCCN1CCN(CCCNC(=O)CCCN2C(=O)[C@H](c3ccccc3)Oc3cccnc32)CC1 ZINC000022936464 555989440 /nfs/dbraw/zinc/98/94/40/555989440.db2.gz WNGSAKFLEWVVSW-VWLOTQADSA-N 0 3 479.625 2.862 50 0 JFAAHN CN(C)CCn1c2c(c(SCC(=O)Nc3ccc(Br)cc3)nc1=O)CCC2 ZINC000015823737 556012372 /nfs/dbraw/zinc/01/23/72/556012372.db2.gz SSVWRCLKLMFDBI-UHFFFAOYSA-N 0 3 451.390 2.787 50 0 JFAAHN CCOC(=O)C1C(CN2CCN(Cc3ccccc3)CC2)=NC(=O)N[C@@H]1c1ccc(OC)cc1 ZINC000023162481 556026624 /nfs/dbraw/zinc/02/66/24/556026624.db2.gz AOGPYSAEBYTLRI-XMMPIXPASA-N 0 3 464.566 2.684 50 0 JFAAHN CC(C)[C@H](NCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)c1ccc2c(c1)OCCCO2 ZINC000012995962 556188688 /nfs/dbraw/zinc/18/86/88/556188688.db2.gz MWCMFQMKBHQOBY-VWLOTQADSA-N 0 3 487.622 2.668 50 0 JFAAHN COc1ccc(CCN[C@H]2CC(=O)N(c3ccc(I)cc3)C2=O)cc1OC ZINC000018190699 556300961 /nfs/dbraw/zinc/30/09/61/556300961.db2.gz NYZPQOYZNIRKCK-INIZCTEOSA-N 0 3 480.302 2.773 50 0 JFAAHN CCN1CCN(c2ccc(NC(=O)c3cccc(S(=O)(=O)NC[C@H]4CCCO4)c3)c(C)c2)CC1 ZINC000028731883 556340564 /nfs/dbraw/zinc/34/05/64/556340564.db2.gz PFNDHPYYSIRSQZ-JOCHJYFZSA-N 0 3 486.638 2.847 50 0 JFAAHN O=C(Cc1ccc(F)cc1)NCCc1nnc2n1CCN(Cc1ccc3cccnc3c1)CC2 ZINC000019594776 556356321 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455.550 2.852 50 0 JFAAHN NC(=O)c1c2c(sc1NC(=O)CN1CCC[C@@H](CN3CCN(c4ccccn4)CC3)C1)CCCC2 ZINC000062588284 569612116 /nfs/dbraw/zinc/61/21/16/569612116.db2.gz LEZWSUBLMRLIQW-IBGZPJMESA-N 0 3 496.681 2.594 50 0 JFAAHN O=C(Nc1cccc(Cl)c1)c1nnc(C(=O)N2CCC(C(=O)NCCN3CCCC3)CC2)s1 ZINC000033024593 569620073 /nfs/dbraw/zinc/62/00/73/569620073.db2.gz HVLSSPZLBNNAIR-UHFFFAOYSA-N 0 3 491.017 2.508 50 0 JFAAHN Cc1ccc(NC(=O)c2nnc(C(=O)N3CCC(CC(=O)NCCN4CCCCC4)CC3)s2)cc1 ZINC000033024840 569620329 /nfs/dbraw/zinc/62/03/29/569620329.db2.gz YBWUTZDJLJEMEM-UHFFFAOYSA-N 0 3 498.653 2.943 50 0 JFAAHN CCN1CCN(CCNC(=O)CN(C)c2nn3c(nc(-c4ccccc4)c3NC(C)(C)C)s2)CC1 ZINC000064704461 569624937 /nfs/dbraw/zinc/62/49/37/569624937.db2.gz LZNIOKICIGKHFY-UHFFFAOYSA-N 0 3 498.701 2.858 50 0 JFAAHN CCCN1CCN(CCCNC(=O)c2ccc3c(c2)nc(C)c(=O)n3Cc2ccccc2)CC1 ZINC000064859461 569639193 /nfs/dbraw/zinc/63/91/93/569639193.db2.gz FGXOARRTICERPI-UHFFFAOYSA-N 0 3 461.610 2.901 50 0 JFAAHN O=C(CCn1cnc2cc(S(=O)(=O)N3CCCC3)ccc21)NC1CCN(Cc2ccccc2)CC1 ZINC000064888908 569642342 /nfs/dbraw/zinc/64/23/42/569642342.db2.gz JQDDSGMFYYYHAZ-UHFFFAOYSA-N 0 3 495.649 2.992 50 0 JFAAHN CCCc1ccc(S(=O)(=O)N2CCC3(CC2)NCCN=C3NCc2ccccc2OC)cc1 ZINC000065074629 569657318 /nfs/dbraw/zinc/65/73/18/569657318.db2.gz NCYJCNGLYFQZLE-UHFFFAOYSA-N 0 3 470.639 2.963 50 0 biogenic JFAAHN CCN1CCN(CCNC(=O)C2CCN(c3nccnc3Sc3ccc(C)cc3)CC2)CC1 ZINC000065102571 569664390 /nfs/dbraw/zinc/66/43/90/569664390.db2.gz QZDMDZSZWDCSFJ-UHFFFAOYSA-N 0 3 468.671 2.906 50 0 JFAAHN O=C(NCC1CCN(Cc2ccc(F)cc2)CC1)c1nc(Cn2c(=O)oc3ccccc32)no1 ZINC000065111679 569664653 /nfs/dbraw/zinc/66/46/53/569664653.db2.gz WCAJXRMIFQKPGG-UHFFFAOYSA-N 0 3 465.485 2.807 50 0 JFAAHN O=C(NC[C@H]1CCCO1)c1cc([N-]S(=O)(=O)c2ccc3c(c2)CCCC3)ccc1N1CC[NH2+]CC1 ZINC000035226074 569678597 /nfs/dbraw/zinc/67/85/97/569678597.db2.gz ZQDFYJZSRLUMBM-JOCHJYFZSA-N 0 3 498.649 2.685 50 0 JFAAHN COc1ccc(-c2cc3c(N4CCC(C(N)=O)(N5CCCCC5)CC4)nccn3n2)cc1OC 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/nfs/dbraw/zinc/35/82/45/194358245.db2.gz SADQVEJMTUZHLK-LJQANCHMSA-N 0 3 467.751 2.978 50 0 JFAAHN Cn1nnnc1SCC(=O)Nc1ccc(C(=O)NCc2ccccc2CN2CCCCC2)cc1 ZINC000009951264 195033636 /nfs/dbraw/zinc/03/36/36/195033636.db2.gz IWHPFUMAVZWFSP-UHFFFAOYSA-N 0 3 479.610 2.857 50 0 JFAAHN CCOc1ccc(-n2nc(C(=O)NCCCN3CCN(CC)CC3)c3ccccc3c2=O)cc1 ZINC000020804889 195228362 /nfs/dbraw/zinc/22/83/62/195228362.db2.gz DORIYWSIZUNTEG-UHFFFAOYSA-N 0 3 463.582 2.542 50 0 JFAAHN COc1cc(NC(=O)C2=C(C)OCCS2)c(Cl)cc1C(=O)NCCCN1CCN(C)CC1 ZINC000020919989 195247347 /nfs/dbraw/zinc/24/73/47/195247347.db2.gz KCOKVNGEJPUZFF-UHFFFAOYSA-N 0 3 483.034 2.649 50 0 JFAAHN N=C(NCCCN1CCN(c2ccc(F)cc2)CC1)NS(=O)(=O)c1ccc2ccccc2c1 ZINC000020857159 195232058 /nfs/dbraw/zinc/23/20/58/195232058.db2.gz IFVWJSKTJGTNAC-UHFFFAOYSA-N 0 3 469.586 2.994 50 0 JFAAHN CC(C)[C@@H]([N-]S(=O)(=O)c1cccs1)C(=O)NCCCN1CC[NH+](C2CCCCC2)CC1 ZINC000021052421 195272785 /nfs/dbraw/zinc/27/27/85/195272785.db2.gz RXTVEGZIDQFZBB-OAQYLSRUSA-N 0 3 470.705 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COC(=O)c1ccc(CN[C@H]2C[C@@H](C(=O)NCc3cccnc3)N(C3Cc4ccccc4C3)C2)cc1 ZINC000032516095 556443905 /nfs/dbraw/zinc/44/39/05/556443905.db2.gz OFYNJCUUUHKDAA-BDYUSTAISA-N 0 3 484.600 2.885 50 0 JFAAHN C[C@@H](CCN1CCN(c2ccccc2)CC1)NC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1 ZINC000032916680 556541041 /nfs/dbraw/zinc/54/10/41/556541041.db2.gz RXITYGCQYYOARF-NRFANRHFSA-N 0 3 470.639 2.802 50 0 JFAAHN CC(C)[C@H](NS(=O)(=O)c1ccc(Br)cc1)C(=O)NCCN1CCCC[C@@H]1C ZINC000032931446 556546392 /nfs/dbraw/zinc/54/63/92/556546392.db2.gz IBLNARIJEJOYDV-YJBOKZPZSA-N 0 3 460.438 2.743 50 0 JFAAHN COc1cccc(CN2CCC(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)CC2)c1 ZINC000015856100 563011716 /nfs/dbraw/zinc/01/17/16/563011716.db2.gz FYLQHDCOXKWBNJ-UHFFFAOYSA-N 0 3 451.567 2.980 50 0 JFAAHN Cc1ccc(NC(=O)c2nnc(C(=O)N3CCC(C(=O)NCCN4CCCCC4)CC3)s2)cc1 ZINC000033024521 569619967 /nfs/dbraw/zinc/61/99/67/569619967.db2.gz AXCLWVIBPVEJDE-UHFFFAOYSA-N 0 3 484.626 2.553 50 0 JFAAHN C[C@@H]1Cc2ccccc2N1C(=O)c1ccc(=O)n(CCC(=O)N2CCN(C3CCCCC3)CC2)n1 ZINC000064892126 569644057 /nfs/dbraw/zinc/64/40/57/569644057.db2.gz RIXUOGAZPXCGJE-HXUWFJFHSA-N 0 3 477.609 2.702 50 0 JFAAHN Cc1noc(C)c1S(=O)(=O)N1CCC([C@@H](C)C(=O)NCCCN(C)Cc2ccccc2)CC1 ZINC000065061510 569655454 /nfs/dbraw/zinc/65/54/54/569655454.db2.gz WBIJZNIMSKFOCD-GOSISDBHSA-N 0 3 476.643 2.967 50 0 JFAAHN COc1ccccc1CNC1=NCCNC12CCN(S(=O)(=O)c1ccc(Cl)s1)CC2 ZINC000065074782 569657405 /nfs/dbraw/zinc/65/74/05/569657405.db2.gz ZBPFONDBOISAAV-UHFFFAOYSA-N 0 3 469.032 2.725 50 0 biogenic JFAAHN CCN1C(=O)COc2cc(-c3noc(C(=O)NC4CCN(Cc5ccccc5)CC4)n3)ccc21 ZINC000065137985 569668659 /nfs/dbraw/zinc/66/86/59/569668659.db2.gz FZUBRSRQXQDOLC-UHFFFAOYSA-N 0 3 461.522 2.876 50 0 JFAAHN O=C(NCCN1CCCCCC1)c1nc(-c2ccc(S(=O)(=O)N3CCCCCC3)cc2)no1 ZINC000065319252 569673856 /nfs/dbraw/zinc/67/38/56/569673856.db2.gz HOPGWSZYVLLKHW-UHFFFAOYSA-N 0 3 475.615 2.907 50 0 JFAAHN CCOC(=O)C1=C(CN2CCN(C3CCCCC3)CC2)NC(=O)N[C@@H]1c1ccc(OC)c(OC)c1 ZINC000067285894 569683411 /nfs/dbraw/zinc/68/34/11/569683411.db2.gz LGKVVQYQNBSDBC-XMMPIXPASA-N 0 3 486.613 2.825 50 0 JFAAHN Cc1ccc(C(=O)Nc2ccc(OC3CCN(C)CC3)cc2)cc1S(=O)(=O)N1CCOCC1 ZINC000067621020 569688681 /nfs/dbraw/zinc/68/86/81/569688681.db2.gz PTHWAOUOJPAECW-UHFFFAOYSA-N 0 3 473.595 2.741 50 0 JFAAHN O=C(CCN(C(=O)c1cccc(F)c1)C1CCN(Cc2ccccc2)CC1)N1CCNCC1 ZINC000035421917 569692328 /nfs/dbraw/zinc/69/23/28/569692328.db2.gz NIBHLFYJRZQCFU-UHFFFAOYSA-N 0 3 452.574 2.754 50 0 JFAAHN C[C@H]1CCCCN1CCN(CCC(=O)N1CCNCC1)C(=O)c1ccc(C(F)(F)F)cc1 ZINC000035422045 569692493 /nfs/dbraw/zinc/69/24/93/569692493.db2.gz WTLHNXUMMDHEFL-SFHVURJKSA-N 0 3 454.537 2.844 50 0 JFAAHN CC(=O)Nc1ccc(S(=O)(=O)Oc2cccc(CN(CCN(C)C)C(=O)NC(C)C)c2)cc1 ZINC000036008594 569747878 /nfs/dbraw/zinc/74/78/78/569747878.db2.gz CURSMDQGYUBYDA-UHFFFAOYSA-N 0 3 476.599 2.894 50 0 JFAAHN COc1ccc(C(=O)/N=c2\sc(C)cn2Cc2cccc(C(=O)NCCN(C)C)c2)cc1OC ZINC000037435547 569789903 /nfs/dbraw/zinc/78/99/03/569789903.db2.gz ABRBSYFMGRKJCI-RFBIWTDZSA-N 0 3 482.606 2.956 50 0 JFAAHN COc1cc(OC)cc(C(=O)N[C@@H](C(=O)NCc2cccc(OCCN(C)C)c2)C(C)C)c1 ZINC000040151659 569819937 /nfs/dbraw/zinc/81/99/37/569819937.db2.gz WFMMNHVECBUBIE-HSZRJFAPSA-N 0 3 457.571 2.715 50 0 JFAAHN COc1ccccc1/C=C/CN1CCc2nnc([C@H](NC(=O)[C@H]3CCOC3)C(C)C)n2CC1 ZINC000105265600 569852762 /nfs/dbraw/zinc/85/27/62/569852762.db2.gz FQVLELOTJWUMOB-ACEFXKBSSA-N 0 3 453.587 2.708 50 0 JFAAHN NC(=O)C1(N2CCCCC2)CCN(C(=O)c2cc3n(n2)C[C@H](c2ccc(Cl)cc2)OC3)CC1 ZINC000169759576 569872341 /nfs/dbraw/zinc/87/23/41/569872341.db2.gz NEQXDROINVPUHX-OAQYLSRUSA-N 0 3 471.989 2.754 50 0 JFAAHN