smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C(CN1C(=O)CN(C(=O)NCc2ccccc2)c2ccccc21)NCCN1CCCC1 ZINC000009588541 132322523 /nfs/dbraw/zinc/32/25/23/132322523.db2.gz XFPJZMXLZZMCLE-UHFFFAOYSA-N 0 3 435.528 1.961 50 0 IDAAHN CC(=O)N1CCN(Cc2ccc3c(c2)CN(C(=O)[C@@H]2CCCCCN2C)CCO3)CC1 ZINC000012131408 519585576 /nfs/dbraw/zinc/58/55/76/519585576.db2.gz URUGAWOKNYAXSX-QFIPXVFZSA-N 0 3 428.577 1.946 50 0 IDAAHN CCCN1CCN(CCCNC(=O)c2ccc(-n3ncc(C(=O)OC)c3N)cc2)CC1 ZINC000021652431 519857879 /nfs/dbraw/zinc/85/78/79/519857879.db2.gz HTJUKWWGWINDHX-UHFFFAOYSA-N 0 3 428.537 1.389 50 0 IDAAHN CCOC(=O)C1CCN(Cc2cccc(OC[C@@H](O)CN3CCN(CC)CC3)c2)CC1 ZINC000020535147 520576407 /nfs/dbraw/zinc/57/64/07/520576407.db2.gz AMJBBQVULPPKGC-QFIPXVFZSA-N 0 3 433.593 1.839 50 0 IDAAHN CCOc1cc(CNCCCN2CCOCC2)cc(Br)c1OCC(N)=O ZINC000016475604 520712605 /nfs/dbraw/zinc/71/26/05/520712605.db2.gz RFDHLPBETOSUSI-UHFFFAOYSA-N 0 3 430.343 1.524 50 0 IDAAHN CCN(CC)S(=O)(=O)c1cc(NC(=O)CNCCCN2CCOCC2)ccc1C ZINC000021539770 520785296 /nfs/dbraw/zinc/78/52/96/520785296.db2.gz RYLOSYDBJNPFNC-UHFFFAOYSA-N 0 3 426.583 1.276 50 0 IDAAHN CCN1CCN(C[C@@H](O)COc2ccc(CN3CCC(C(=O)OC)CC3)cc2OC)CC1 ZINC000020599164 521685226 /nfs/dbraw/zinc/68/52/26/521685226.db2.gz FOQQJKDZYAKBBX-OAQYLSRUSA-N 0 3 449.592 1.457 50 0 IDAAHN COc1cc(CN(C)CCn2nc(C)cc2C)ccc1OC[C@H](O)CN1CCOCC1 ZINC000012713824 522352462 /nfs/dbraw/zinc/35/24/62/522352462.db2.gz OCEJWYYZICZTJZ-OAQYLSRUSA-N 0 3 432.565 1.712 50 0 IDAAHN CN1C(=O)c2cc(C(=O)NCCN3CCCC3)nn2C[C@@]1(C)C(=O)NC1CCCCC1 ZINC000021875011 523730152 /nfs/dbraw/zinc/73/01/52/523730152.db2.gz QVJGCGXAVJEEDN-QFIPXVFZSA-N 0 3 430.553 1.002 50 0 IDAAHN COc1ccc(C)cc1S(=O)(=O)N1CCN(c2cc(N3CCOCC3)nc(C)n2)CC1 ZINC000021794699 523847049 /nfs/dbraw/zinc/84/70/49/523847049.db2.gz MPRVSVLCJVTFBL-UHFFFAOYSA-N 0 3 447.561 1.450 50 0 IDAAHN COc1ccc(CN(C)CCc2ccccn2)cc1OC[C@H](O)CN1CCN(C)CC1 ZINC000020776442 524004131 /nfs/dbraw/zinc/00/41/31/524004131.db2.gz BERYRQSPPGXEHE-JOCHJYFZSA-N 0 3 428.577 1.752 50 0 IDAAHN COc1ccccc1CNCc1ccc(OC)c(OC[C@@H](O)CN2CCN(C)CC2)c1 ZINC000020542388 524488022 /nfs/dbraw/zinc/48/80/22/524488022.db2.gz APDFSICFZBVOHK-NRFANRHFSA-N 0 3 429.561 1.981 50 0 IDAAHN Cc1cccc(S(=O)(=O)N2CCN(c3cc(N4CCN(C)CC4)nc(C)n3)CC2)c1 ZINC000021794951 524797596 /nfs/dbraw/zinc/79/75/96/524797596.db2.gz JHKOXAODRMZKKZ-UHFFFAOYSA-N 0 3 430.578 1.356 50 0 IDAAHN C[C@@H](Cc1ccc2c(c1)OCO2)CN1CCc2nnc(CNC(=O)[C@@H]3CCOC3)n2CC1 ZINC000012217764 524899802 /nfs/dbraw/zinc/89/98/02/524899802.db2.gz ZQNFBKVXAVPDLE-FUHWJXTLSA-N 0 3 441.532 1.396 50 0 IDAAHN Cc1noc(C)c1S(=O)(=O)N1CCC([C@H](C)C(=O)NCCN2CCCCC2)CC1 ZINC000035459675 526548748 /nfs/dbraw/zinc/54/87/48/526548748.db2.gz NXVOTPYILQLZMJ-HNNXBMFYSA-N 0 3 426.583 1.930 50 0 IDAAHN O=C(c1csc(S(=O)(=O)N2CCC(N3CCCCC3)CC2)c1)N1CCOCC1 ZINC000021884727 526905979 /nfs/dbraw/zinc/90/59/79/526905979.db2.gz OHOIDPABZDQHCJ-UHFFFAOYSA-N 0 3 427.592 1.860 50 0 IDAAHN Cn1c(=O)cc(N2CCC[C@H](C(=O)NC3CCN(Cc4ccccc4)CC3)C2)n(C)c1=O ZINC000035455454 527029638 /nfs/dbraw/zinc/02/96/38/527029638.db2.gz LNZZUZCBCDQFMD-IBGZPJMESA-N 0 3 439.560 1.081 50 0 IDAAHN O=C1N(Cc2ccccn2)C(=O)C2(CCN(C[C@@H](O)CO)CC2)N1CCc1ccccc1 ZINC000014532999 527039639 /nfs/dbraw/zinc/03/96/39/527039639.db2.gz BETPQUFOIITBLI-OAQYLSRUSA-N 0 3 438.528 1.276 50 0 IDAAHN CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(c3ncccn3)CC2)N[C@@H]1c1ccc(OC)cc1 ZINC000009183796 535502159 /nfs/dbraw/zinc/50/21/59/535502159.db2.gz GYCCIRBUWKNYKX-ZWKOTPCHSA-N 0 3 438.488 1.014 50 0 IDAAHN COc1ccc(CN2C(=O)C[C@@H](N3CCC(C(N)=O)(N4CCCCC4)CC3)C2=O)cc1 ZINC000004723389 556008207 /nfs/dbraw/zinc/00/82/07/556008207.db2.gz SUGIJCLEYOLNNH-LJQANCHMSA-N 0 3 428.533 1.129 50 0 IDAAHN COC(=O)C1CCN(C[C@H](O)COc2ccc(CN(C)Cc3cnccn3)cc2)CC1 ZINC000011817809 556359957 /nfs/dbraw/zinc/35/99/57/556359957.db2.gz PYSKCWYYXJSDLO-NRFANRHFSA-N 0 3 428.533 1.733 50 0 IDAAHN COc1cccc([C@]2(CC(=O)N3CCC[C@@H](OC)C3)CC(=O)N(CCN(C)C)C2=O)c1 ZINC000011911503 556375230 /nfs/dbraw/zinc/37/52/30/556375230.db2.gz KSHJFJQANMGBSR-XXBNENTESA-N 0 3 431.533 1.281 50 0 IDAAHN O=C1N[C@@H](Cc2c[nH]cn2)C(=O)N2CCN(Cc3ccc(CN4CCCCC4)s3)C[C@H]12 ZINC000014532354 556420999 /nfs/dbraw/zinc/42/09/99/556420999.db2.gz QHDKMRKNCPOPFU-VQTJNVASSA-N 0 3 442.589 1.211 50 0 IDAAHN Cc1cc2n(n1)CCC(=O)N2[C@@H](C)C(=O)NCCCN1CCN(Cc2ccccc2)CC1 ZINC000022937191 556457963 /nfs/dbraw/zinc/45/79/63/556457963.db2.gz JLTCVFAOYPISGI-FQEVSTJZSA-N 0 3 438.576 1.641 50 0 IDAAHN CCCCOc1ccc(N2C(=O)C[C@@H](NCCc3ccc(S(N)(=O)=O)cc3)C2=O)cc1 ZINC000013154618 556493314 /nfs/dbraw/zinc/49/33/14/556493314.db2.gz MZENLCXQLTWMKN-HXUWFJFHSA-N 0 3 445.541 1.977 50 0 IDAAHN Cc1ccc(S(=O)(=O)N2CCN(c3cc(N4CCOCC4)nc(C)n3)CC2)cc1C ZINC000033318407 556560944 /nfs/dbraw/zinc/56/09/44/556560944.db2.gz IQYXASVPDCCGPA-UHFFFAOYSA-N 0 3 431.562 1.749 50 0 IDAAHN CC(C)N(CCNC(=O)[C@@H](CCS(C)(=O)=O)NC(=O)OCc1ccccc1)C(C)C ZINC000032928294 556656881 /nfs/dbraw/zinc/65/68/81/556656881.db2.gz OISUTVDRKCFMPW-LJQANCHMSA-N 0 3 441.594 1.951 50 0 IDAAHN Cc1ccc(C(=O)N(CCN2CCCC[C@@H]2C)CCS(=O)(=O)N2CCNCC2)cc1 ZINC000046141048 556692260 /nfs/dbraw/zinc/69/22/60/556692260.db2.gz IUOFWEWLOKPJKJ-FQEVSTJZSA-N 0 3 436.622 1.547 50 0 IDAAHN C[C@@H]1CCCCN1CCN(CCS(=O)(=O)N1CCNCC1)C(=O)c1cccs1 ZINC000046141056 556692277 /nfs/dbraw/zinc/69/22/77/556692277.db2.gz RLTDXPNVXJRYKT-QGZVFWFLSA-N 0 3 428.624 1.300 50 0 IDAAHN COc1ccc([C@H](CNCc2cnn([C@@]3(C)CCS(=O)(=O)C3)c2)N2CCOCC2)cc1 ZINC000079108817 556737430 /nfs/dbraw/zinc/73/74/30/556737430.db2.gz NHNCQFRNEKBKHD-VXKWHMMOSA-N 0 3 448.589 1.589 50 0 IDAAHN Cc1c(C(=O)NCCCN2CCN(C)CC2)sc2ncnc(N3CCN(C)CC3)c12 ZINC000033048226 556744050 /nfs/dbraw/zinc/74/40/50/556744050.db2.gz QLMQBPPNDJLYNQ-UHFFFAOYSA-N 0 3 431.610 1.119 50 0 IDAAHN O=C(NC[C@H]1CCN(CCN2CCOCC2)C1)Nc1cccc(Cn2cccnc2=O)c1 ZINC000058368733 556783457 /nfs/dbraw/zinc/78/34/57/556783457.db2.gz FQMXHYUZQHTDNC-HXUWFJFHSA-N 0 3 440.548 1.067 50 0 IDAAHN Cc1nc(N(C)C)cc(N2CCN(C(=O)c3ccc(S(=O)(=O)N(C)C)cc3)CC2)n1 ZINC000065362154 556834083 /nfs/dbraw/zinc/83/40/83/556834083.db2.gz ZSLRVPNXKIZLNH-UHFFFAOYSA-N 0 3 432.550 1.064 50 0 IDAAHN CCN1CCN(CCNC(=O)CC2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)CC1 ZINC000033254571 556890750 /nfs/dbraw/zinc/89/07/50/556890750.db2.gz HFYREOQFCZRIGO-UHFFFAOYSA-N 0 3 436.622 1.540 50 0 IDAAHN Cc1nc(N2CCN(C)CC2)cc(N2CCN(C(=O)COc3ccc(Cl)cc3)CC2)n1 ZINC000072119121 556898539 /nfs/dbraw/zinc/89/85/39/556898539.db2.gz SGFFQKNITKYFKG-UHFFFAOYSA-N 0 3 444.967 1.918 50 0 IDAAHN CCN(CC)CCNS(=O)(=O)c1cc(-c2n[nH]cc2C(=O)N2CCOCC2)oc1C ZINC000097112396 556990640 /nfs/dbraw/zinc/99/06/40/556990640.db2.gz RWVREPAJKFOQJO-UHFFFAOYSA-N 0 3 439.538 1.071 50 0 IDAAHN CC(C)N(C)S(=O)(=O)c1ccc(C(=O)N2CCC(CN3CCN(C)CC3)CC2)cc1 ZINC000072273077 557016226 /nfs/dbraw/zinc/01/62/26/557016226.db2.gz PJTOUBKREANBEB-UHFFFAOYSA-N 0 3 436.622 1.815 50 0 IDAAHN CCOc1ccc(S(=O)(=O)[N-]c2ccc(N3CC[NH2+]CC3)c(C(=O)N(C)C)c2)cc1 ZINC000033275442 557054422 /nfs/dbraw/zinc/05/44/22/557054422.db2.gz NLRGIWAGWJWPEA-UHFFFAOYSA-N 0 3 432.546 1.998 50 0 IDAAHN Cc1nc(N2CCOCC2)cc(N2CCN(C(=O)c3cnn(-c4ccccc4)n3)CC2)n1 ZINC000049025923 557087975 /nfs/dbraw/zinc/08/79/75/557087975.db2.gz WEQCZWRXSVUXAG-UHFFFAOYSA-N 0 3 434.504 1.165 50 0 IDAAHN CCN1CCN(c2ccc(NC(=O)CSc3nnc(C(F)(F)F)n3N)cc2)CC1 ZINC000014902390 557119598 /nfs/dbraw/zinc/11/95/98/557119598.db2.gz CLYQZWLRVABDBJ-UHFFFAOYSA-N 0 3 429.472 1.883 50 0 IDAAHN O=C(Cn1cnc2ccccc2c1=O)N1CCC[C@@H](CN2CCN(c3ccccn3)CC2)C1 ZINC000069926734 557177686 /nfs/dbraw/zinc/17/76/86/557177686.db2.gz IPIXHZGPYRKEIS-FQEVSTJZSA-N 0 3 446.555 1.852 50 0 IDAAHN CSCCc1ccc(NC(=O)C(=O)NC[C@H]2CCN(CCN3CCOCC3)C2)cc1 ZINC000072235870 557200496 /nfs/dbraw/zinc/20/04/96/557200496.db2.gz RSYHZPQWPGQXPU-LJQANCHMSA-N 0 3 434.606 1.301 50 0 IDAAHN CCOc1cccc(N2C(=O)C[C@@H](N3CCC(C(N)=O)(N4CCCCC4)CC3)C2=O)c1 ZINC000100089029 557240274 /nfs/dbraw/zinc/24/02/74/557240274.db2.gz MQUKBURVDUFVCO-LJQANCHMSA-N 0 3 428.533 1.523 50 0 IDAAHN C[C@@H](N(C)CC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)C(C)(C)C ZINC000027135843 557257492 /nfs/dbraw/zinc/25/74/92/557257492.db2.gz CKFQGRZFRKSLPX-MRXNPFEDSA-N 0 3 439.578 1.657 50 0 IDAAHN Cc1ccc(NC(=O)c2nnc(COCC(=O)NCCCN3CCN(C)CC3)s2)cc1 ZINC000032987477 557321889 /nfs/dbraw/zinc/32/18/89/557321889.db2.gz ZSRNRNYKWFNOHE-UHFFFAOYSA-N 0 3 446.577 1.369 50 0 IDAAHN COCC(=O)N(CCN(C)C)Cc1ccccc1OS(=O)(=O)c1ccc(OC)cc1 ZINC000044854733 557537673 /nfs/dbraw/zinc/53/76/73/557537673.db2.gz RYQYPHJDTYIZLR-UHFFFAOYSA-N 0 3 436.530 2.000 50 0 IDAAHN C[C@@H]1CCC[C@H](C)N1CCN(CCC(=O)N1CCNCC1)S(=O)(=O)c1cccs1 ZINC000045945511 557554009 /nfs/dbraw/zinc/55/40/09/557554009.db2.gz KMRDHMXGSDUSPS-HDICACEKSA-N 0 3 442.651 1.824 50 0 IDAAHN Cc1cc(C)c(S(=O)(=O)N(CCCN2CCCC2)CC(=O)N2CCNCC2)cc1C ZINC000045974739 557556659 /nfs/dbraw/zinc/55/66/59/557556659.db2.gz SZDYZKHRBGZWTE-UHFFFAOYSA-N 0 3 436.622 1.520 50 0 IDAAHN CSCC[C@H](NC(=O)c1cccs1)C(=O)N1CCC2(CC1)NCCc1nc[nH]c12 ZINC000009409732 562970256 /nfs/dbraw/zinc/97/02/56/562970256.db2.gz XELGBTYOVSOPIJ-HNNXBMFYSA-N 0 3 433.603 1.986 50 0 IDAAHN Cc1ccc(S(=O)(=O)NCc2ccc(C(=O)NCCCN3CCN(C)CC3)cc2)cc1 ZINC000020211752 563024011 /nfs/dbraw/zinc/02/40/11/563024011.db2.gz FILRRCIGPIUKPM-UHFFFAOYSA-N 0 3 444.601 1.841 50 0 IDAAHN CN1CCN(CCCNC(=O)[C@@H]2CC(=O)N(CC(F)(F)F)C2)[C@@H](c2ccccc2)C1 ZINC000229540821 568886765 /nfs/dbraw/zinc/88/67/65/568886765.db2.gz PJSFWMUDPZRYJK-QZTJIDSGSA-N 0 3 426.483 1.892 50 0 IDAAHN CN(C)CCNC(=O)CCC(=O)N1CCc2c(c(C(=O)Nc3ccccc3)nn2C)C1 ZINC000064565614 568932535 /nfs/dbraw/zinc/93/25/35/568932535.db2.gz RJXRGBPQXMYHJH-UHFFFAOYSA-N 0 3 426.521 1.015 50 0 IDAAHN CCn1c2c(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)cnn2c(=O)c2c1CCNC2 ZINC000064966229 569001125 /nfs/dbraw/zinc/00/11/25/569001125.db2.gz LKFOQABSIZBVBK-UHFFFAOYSA-N 0 3 440.935 1.777 50 0 IDAAHN CN(CCNC(=O)c1nn(-c2ccc(Cl)cc2)c(=O)n(C)c1=O)Cc1ccccc1 ZINC000064966869 569001560 /nfs/dbraw/zinc/00/15/60/569001560.db2.gz LIAQTQYXOLRPAE-UHFFFAOYSA-N 0 3 427.892 1.446 50 0 IDAAHN CCN1CCN(CCCNC(=O)CC2CCN(S(=O)(=O)c3cccs3)CC2)CC1 ZINC000065061725 569096762 /nfs/dbraw/zinc/09/67/62/569096762.db2.gz SIUKLTGDXBLFKE-UHFFFAOYSA-N 0 3 442.651 1.683 50 0 IDAAHN COc1c2c(c(CNC(=O)c3cccc(NS(C)(=O)=O)c3)c3c1CN(C)CC3)OCO2 ZINC000524730278 569125894 /nfs/dbraw/zinc/12/58/94/569125894.db2.gz CZTRELDZQNPYQP-UHFFFAOYSA-N 0 3 447.513 1.713 50 0 biogenic IDAAHN Cc1cc(N2CCN(C)CC2)nc(N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)n1 ZINC000017012740 569170581 /nfs/dbraw/zinc/17/05/81/569170581.db2.gz FTUSAMZCDFMEQC-UHFFFAOYSA-N 0 3 434.541 1.187 50 0 IDAAHN CN1CCN(CCCNC(=O)CNC(=O)c2ccc3c(c2)OCO3)[C@@H](c2ccccc2)C1 ZINC000195528719 569204177 /nfs/dbraw/zinc/20/41/77/569204177.db2.gz BARKDVHMEYZLPF-HXUWFJFHSA-N 0 3 438.528 1.640 50 0 IDAAHN CCn1cc(S(=O)(=O)N2CCC3(CC2)C[C@@H](N2CCN(C(C)C)CC2)CCO3)cn1 ZINC000581819774 569211550 /nfs/dbraw/zinc/21/15/50/569211550.db2.gz 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/nfs/dbraw/zinc/21/17/58/569211758.db2.gz YPAWASXSRFSSBU-OAQYLSRUSA-N 0 3 429.561 1.942 50 0 IDAAHN C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@H](Cc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000100656065 569258625 /nfs/dbraw/zinc/25/86/25/569258625.db2.gz RMYMOVDNWWDGFU-SUNYJGFJSA-N 0 3 427.461 1.113 50 0 IDAAHN COCCN1CCC(CN(C)C(=O)C[C@H]2C(=O)NCCN2Cc2ccccc2F)CC1 ZINC000055089337 569287701 /nfs/dbraw/zinc/28/77/01/569287701.db2.gz CBILPJHQKGYDFB-NRFANRHFSA-N 0 3 434.556 1.333 50 0 IDAAHN C[C@H](CN1C[C@H](C)C[C@@H](C)C1)NS(=O)(=O)c1ccc(S(=O)(=O)NC2CC2)cc1 ZINC000079060988 569323895 /nfs/dbraw/zinc/32/38/95/569323895.db2.gz ILLGNPXGINGWKR-BZUAXINKSA-N 0 3 429.608 1.772 50 0 IDAAHN C[C@@H](NC(=O)C(=O)NCCN(C)C)[C@H](c1cccs1)N1CCN(c2ccccc2)CC1 ZINC000020288203 569359380 /nfs/dbraw/zinc/35/93/80/569359380.db2.gz REPWYFXTXYQBNW-WIYYLYMNSA-N 0 3 443.617 1.794 50 0 IDAAHN C[C@H](CNC(=O)C(=O)Nc1cc(C(C)(C)C)nn1-c1ccccn1)CN1CCN(C)CC1 ZINC000095461382 569369894 /nfs/dbraw/zinc/36/98/94/569369894.db2.gz UXHFBKZYIUTTAT-QGZVFWFLSA-N 0 3 441.580 1.503 50 0 IDAAHN O=C(CN1CCC(N[C@H]2CCS(=O)(=O)C2)CC1)NCc1ccccc1OC(F)(F)F ZINC000095962960 569377243 /nfs/dbraw/zinc/37/72/43/569377243.db2.gz NHUKGOHGSNAZIM-INIZCTEOSA-N 0 3 449.495 1.443 50 0 IDAAHN O=S1(=O)CCCN1c1cc(NC2CCN(CCN3CCOCC3)CC2)ccc1F ZINC000095992664 569378273 /nfs/dbraw/zinc/37/82/73/569378273.db2.gz DGFBKDYZSGZYME-UHFFFAOYSA-N 0 3 426.558 1.574 50 0 IDAAHN CN1CCN(CC2(C)CCN(CC(=O)Nc3ccccc3SCC(N)=O)CC2)CC1 ZINC000096014163 569380405 /nfs/dbraw/zinc/38/04/05/569380405.db2.gz NLZLYAKHEQRVKC-UHFFFAOYSA-N 0 3 433.622 1.552 50 0 IDAAHN CCN1C2=C(C(=O)N(C(C)(C)C(=O)NCCN(C)C)C2)[C@@H](c2cccc(C)c2)NC1=O ZINC000096288259 569390447 /nfs/dbraw/zinc/39/04/47/569390447.db2.gz PACAMBZXARPDOC-LJQANCHMSA-N 0 3 427.549 1.634 50 0 IDAAHN CCN1CCC[C@H]1CN(CC(=O)N1CCNCC1)C(=O)c1ccc(Br)cc1 ZINC000015864133 569458862 /nfs/dbraw/zinc/45/88/62/569458862.db2.gz HMRVYEVVWINJNW-SFHVURJKSA-N 0 3 437.382 1.807 50 0 IDAAHN CCN1CCC[C@@H]1CN(CC(=O)N1CCNCC1)C(=O)c1ccc(Br)cc1 ZINC000015864132 569458871 /nfs/dbraw/zinc/45/88/71/569458871.db2.gz HMRVYEVVWINJNW-GOSISDBHSA-N 0 3 437.382 1.807 50 0 IDAAHN O=C(CNC(=O)c1cccc(Br)c1)N1CCC2(CC1)NCCc1nc[nH]c12 ZINC000008764360 569474588 /nfs/dbraw/zinc/47/45/88/569474588.db2.gz PAKXOKBZCKWNBP-UHFFFAOYSA-N 0 3 432.322 1.566 50 0 biogenic IDAAHN C[C@H](NC(=O)c1ccc(Br)cc1)C(=O)N1CCC2(CC1)NCCc1nc[nH]c12 ZINC000009059639 569499423 /nfs/dbraw/zinc/49/94/23/569499423.db2.gz PMKOPJSDETUHJS-ZDUSSCGKSA-N 0 3 446.349 1.954 50 0 IDAAHN Cn1c2nc3n(c2c(=O)n(CCN2CCCCC2)c1=O)CCCN3CCc1ccccc1 ZINC000009156879 569508357 /nfs/dbraw/zinc/50/83/57/569508357.db2.gz GXIKGWNPZVNNED-UHFFFAOYSA-N 0 3 436.560 1.835 50 0 IDAAHN COc1ccc(C)cc1N1CCn2c1nc1c2c(=O)n(CCN2CCCCC2)c(=O)n1C ZINC000009156903 569508370 /nfs/dbraw/zinc/50/83/70/569508370.db2.gz ACBBKTKEBMXIBK-UHFFFAOYSA-N 0 3 438.532 1.851 50 0 IDAAHN CCN(CC)S(=O)(=O)c1ccc2[nH]c(=O)cc(C(=O)NC[C@H]3CCCN3CC)c2c1 ZINC000009223479 569512923 /nfs/dbraw/zinc/51/29/23/569512923.db2.gz VXUWWNJKKZZJCN-OAHLLOKOSA-N 0 3 434.562 1.773 50 0 IDAAHN CC1=NN(CCN2CCC(Cc3ccccc3)CC2)c2nc3c(c(=O)n(C)c(=O)n3C)n2C1 ZINC000010108815 569577913 /nfs/dbraw/zinc/57/79/13/569577913.db2.gz FJMHHMKVZARXJI-UHFFFAOYSA-N 0 3 449.559 1.584 50 0 IDAAHN CN(C)CCNC(=O)C(=O)NC[C@H](c1ccco1)N1CCN(c2ccc(F)cc2)CC1 ZINC000009829574 132241716 /nfs/dbraw/zinc/24/17/16/132241716.db2.gz YZXWWFJBVNDXAB-LJQANCHMSA-N 0 3 431.512 1.076 50 0 IDAAHN NC(=O)C1(N2CCCCC2)CCN(CC(=O)N2CCN(c3ccc(F)cc3)CC2)CC1 ZINC000001432915 132245345 /nfs/dbraw/zinc/24/53/45/132245345.db2.gz WTCFJGQLYNCYSE-UHFFFAOYSA-N 0 3 431.556 1.280 50 0 IDAAHN CCN(CC)CCNC(=O)c1cn(CC)c2cc(N3CCN(C)CC3)c(F)cc2c1=O ZINC000001757038 132246624 /nfs/dbraw/zinc/24/66/24/132246624.db2.gz SVGJWOPKPTWULL-UHFFFAOYSA-N 0 3 431.556 1.984 50 0 IDAAHN CC(=O)N1CCCc2cc(S(=O)(=O)N3CCC[C@H](C(=O)NCCN(C)C)C3)ccc21 ZINC000021716174 519563445 /nfs/dbraw/zinc/56/34/45/519563445.db2.gz PIMWKULAYIDXHP-SFHVURJKSA-N 0 3 436.578 1.064 50 0 IDAAHN CC(=O)N1CCCc2cc(S(=O)(=O)N3CCC[C@@H](C(=O)NCCN(C)C)C3)ccc21 ZINC000021716173 519564268 /nfs/dbraw/zinc/56/42/68/519564268.db2.gz PIMWKULAYIDXHP-GOSISDBHSA-N 0 3 436.578 1.064 50 0 IDAAHN CC(=O)Nc1cccc(C(=O)N(CCC(=O)N2CCNCC2)CCN2CCCC[C@@H]2C)c1 ZINC000035422043 519735945 /nfs/dbraw/zinc/73/59/45/519735945.db2.gz YQQKRLROJYBWLG-IBGZPJMESA-N 0 3 443.592 1.784 50 0 IDAAHN CCCC(=O)Nc1cnc(N2CCNCC2)c(C(=O)N2CCC(C(=O)OCC)CC2)c1 ZINC000035514087 519880431 /nfs/dbraw/zinc/88/04/31/519880431.db2.gz BDPOBWAJSWPRSG-UHFFFAOYSA-N 0 3 431.537 1.645 50 0 IDAAHN CCN(CC)CCN(C(=O)CN1C(=O)CCC1=O)c1nc2cc3c(cc2s1)OCO3 ZINC000012140880 520639101 /nfs/dbraw/zinc/63/91/01/520639101.db2.gz AGJMGGRSZQVSTF-UHFFFAOYSA-N 0 3 432.502 1.849 50 0 IDAAHN CC1=C(C(=O)NCCCN(C)Cc2ccccc2)C2(CCN(S(C)(=O)=O)CC2)OC1=O ZINC000020981018 520797633 /nfs/dbraw/zinc/79/76/33/520797633.db2.gz PMLYTTRMIZFVHL-UHFFFAOYSA-N 0 3 449.573 1.292 50 0 biogenic IDAAHN CCN1CCC[C@@H]1CN(CCC(=O)N1CCNCC1)S(=O)(=O)c1cc(C)ccc1C ZINC000035401379 521633321 /nfs/dbraw/zinc/63/33/21/521633321.db2.gz JTVVIRJUAJCZGE-HXUWFJFHSA-N 0 3 436.622 1.600 50 0 IDAAHN CCN1CCN(CCNC(=O)CCCN2c3cc(-c4cccn4C)nn3CCC2=O)CC1 ZINC000021644846 521682313 /nfs/dbraw/zinc/68/23/13/521682313.db2.gz DKGYURLBNBBVEK-UHFFFAOYSA-N 0 3 441.580 1.159 50 0 IDAAHN CCN1CCN(C[C@H](O)COc2ccc(CN(C)CCn3ccnc3C)cc2OC)CC1 ZINC000020599673 521686571 /nfs/dbraw/zinc/68/65/71/521686571.db2.gz YNDSQSMWGQDOAR-QFIPXVFZSA-N 0 3 445.608 1.709 50 0 IDAAHN COC(=O)C1CCN(C[C@H](O)COc2ccc(CNCCn3nc(C)cc3C)cc2)CC1 ZINC000012579726 522914318 /nfs/dbraw/zinc/91/43/18/522914318.db2.gz QITFCHMIBVEVPQ-QFIPXVFZSA-N 0 3 444.576 1.914 50 0 IDAAHN COC(=O)C1CCN(C[C@@H](O)COc2cccc(CN(C)Cc3cn(C)nc3C)c2)CC1 ZINC000012571152 522915148 /nfs/dbraw/zinc/91/51/48/522915148.db2.gz QIHGZPKYHOZYJT-JOCHJYFZSA-N 0 3 444.576 1.985 50 0 IDAAHN CN1C(=O)c2cc(C(=O)NCCN3CCCC3)nn2C[C@@]1(C)C(=O)NC1CCCCCC1 ZINC000021875518 523729336 /nfs/dbraw/zinc/72/93/36/523729336.db2.gz JHZMHIQMIDDGKS-QHCPKHFHSA-N 0 3 444.580 1.392 50 0 IDAAHN CN1C(=O)c2cc(C(=O)NCCN3CCCC3)nn2C[C@]1(C)C(=O)NC1CCCCCC1 ZINC000021875522 523729840 /nfs/dbraw/zinc/72/98/40/523729840.db2.gz JHZMHIQMIDDGKS-HSZRJFAPSA-N 0 3 444.580 1.392 50 0 IDAAHN CN1CCN(CCCNC(=O)c2ccc(Cn3c(=O)c4cccn4c4cccnc43)o2)CC1 ZINC000035423374 523899953 /nfs/dbraw/zinc/89/99/53/523899953.db2.gz BRCOHIFIMBDTGQ-UHFFFAOYSA-N 0 3 448.527 1.658 50 0 IDAAHN COc1ccc2c(c1)c(CN1CCC(C(=O)NCCN3CCN(C)CC3)CC1)cn2C ZINC000035562271 525602082 /nfs/dbraw/zinc/60/20/82/525602082.db2.gz FEZWAMCSZNUAHG-UHFFFAOYSA-N 0 3 427.593 1.763 50 0 IDAAHN Cn1c2ccccc2n(CC(=O)NCCCN2CCN(Cc3ccccc3)CC2)c(=O)c1=O ZINC000021943772 527111347 /nfs/dbraw/zinc/11/13/47/527111347.db2.gz LQGQTUOHHDFQHG-UHFFFAOYSA-N 0 3 449.555 1.024 50 0 IDAAHN OCCN1CCN(Cc2cccc(OC[C@H](O)CN3CCc4ccccc4C3)c2)CC1 ZINC000022851908 527554204 /nfs/dbraw/zinc/55/42/04/527554204.db2.gz ACRMZUVPFMGAPZ-XMMPIXPASA-N 0 3 425.573 1.595 50 0 IDAAHN CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(c3ncccn3)CC2)N[C@@H]1c1ccc(F)cc1 ZINC000009477237 535503156 /nfs/dbraw/zinc/50/31/56/535503156.db2.gz FABFWRPBJOPIJF-DLBZAZTESA-N 0 3 426.452 1.144 50 0 IDAAHN O=C(NCc1ccccc1)c1coc(CN2CCN(C[C@@H](O)CN3CCCCC3)CC2)n1 ZINC000034677085 555795019 /nfs/dbraw/zinc/79/50/19/555795019.db2.gz CWLKLWFCCPHDAI-NRFANRHFSA-N 0 3 441.576 1.569 50 0 IDAAHN O=C(NCCN1CCCC1)c1coc(CN2CCN(Cc3ccc4c(c3)OCO4)CC2)n1 ZINC000034684337 555819824 /nfs/dbraw/zinc/81/98/24/555819824.db2.gz AOGYHTJTGCCFDS-UHFFFAOYSA-N 0 3 441.532 1.547 50 0 IDAAHN CCCOc1ccc(N2C(=O)C[C@@H](N3CCC(C(N)=O)(N4CCCCC4)CC3)C2=O)cc1 ZINC000004177320 555973790 /nfs/dbraw/zinc/97/37/90/555973790.db2.gz AMHSUMOVRFLORS-HXUWFJFHSA-N 0 3 442.560 1.913 50 0 IDAAHN CSCC[C@@H](NC(=O)c1cccs1)C(=O)N1CCC2(CC1)NCCc1nc[nH]c12 ZINC000008743158 556207656 /nfs/dbraw/zinc/20/76/56/556207656.db2.gz XELGBTYOVSOPIJ-OAHLLOKOSA-N 0 3 433.603 1.986 50 0 IDAAHN O=C(NCC1CCN(CCO)CC1)c1ccc(OC2CCN(C(=O)C3CC3)CC2)cc1 ZINC000012001566 556385962 /nfs/dbraw/zinc/38/59/62/556385962.db2.gz MKVGRAZQNINDIG-UHFFFAOYSA-N 0 3 429.561 1.901 50 0 IDAAHN COc1ccc(CN2CCc3nnc(CCNC(=O)[C@H]4CCCO4)n3CC2)c(C)c1C ZINC000014887235 556455804 /nfs/dbraw/zinc/45/58/04/556455804.db2.gz PCTQTDHAQNRWED-HXUWFJFHSA-N 0 3 427.549 1.800 50 0 IDAAHN C[C@@H]1CN(Cc2nnnn2CC(=O)NC2CCN(Cc3ccccc3)CC2)C[C@H](C)O1 ZINC000014947971 556459951 /nfs/dbraw/zinc/45/99/51/556459951.db2.gz DMCAMMFQDUXSSG-HDICACEKSA-N 0 3 427.553 1.063 50 0 IDAAHN CN(C)[C@@H](CNC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1)Cc1ccccc1 ZINC000013108967 556462655 /nfs/dbraw/zinc/46/26/55/556462655.db2.gz FIHWAATUBATQRO-HXUWFJFHSA-N 0 3 431.558 1.610 50 0 IDAAHN COc1ccc([C@H](CNC(=O)Cn2nc(C(N)=O)c3ccccc3c2=O)N2CCCC2)cc1 ZINC000013115927 556468595 /nfs/dbraw/zinc/46/85/95/556468595.db2.gz DGNSLTXMWAVFCK-FQEVSTJZSA-N 0 3 449.511 1.457 50 0 IDAAHN Cc1nn(C)c2nc(C(C)C)cc(C(=O)Nc3cnn(CC(=O)NCCN(C)C)c3)c12 ZINC000072295447 556520044 /nfs/dbraw/zinc/52/00/44/556520044.db2.gz LAFPHONCLILUOU-UHFFFAOYSA-N 0 3 426.525 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CCN1CCN(CCNC(=O)[C@@H]2CCCN(C(=O)c3[nH]c(C)c(C(=O)OC)c3C)C2)CC1 ZINC000035482227 521683066 /nfs/dbraw/zinc/68/30/66/521683066.db2.gz CFQSDHBFPFQZOQ-GOSISDBHSA-N 0 3 447.580 1.024 50 0 IDAAHN CCN1CCN(C[C@@H](O)COc2ccc(CN(C)CCn3ccnc3C)cc2OC)CC1 ZINC000020599672 521684493 /nfs/dbraw/zinc/68/44/93/521684493.db2.gz YNDSQSMWGQDOAR-JOCHJYFZSA-N 0 3 445.608 1.709 50 0 IDAAHN CN(C)CCNC(=O)c1cc2cc(S(=O)(=O)N(C)C)ccc2n1Cc1ccncc1 ZINC000035509505 521783922 /nfs/dbraw/zinc/78/39/22/521783922.db2.gz CYIVZUBKGVBHMI-UHFFFAOYSA-N 0 3 429.546 1.626 50 0 IDAAHN CN(C)CCSc1nnc2c3c(=O)n(C)c(=O)n(C)c3nc(-c3ccccc3Cl)n12 ZINC000012390915 521809225 /nfs/dbraw/zinc/80/92/25/521809225.db2.gz VZCJUGRCPDMSQS-UHFFFAOYSA-N 0 3 445.936 1.649 50 0 IDAAHN COc1cc(C(=O)N(CCC(=O)N2CCNCC2)CCN2CCCC2)cc(OC)c1OC ZINC000035421510 522062498 /nfs/dbraw/zinc/06/24/98/522062498.db2.gz WHGVHVZVBUYOPV-UHFFFAOYSA-N 0 3 448.564 1.072 50 0 IDAAHN COc1cc(CN(C)CCn2nc(C)cc2C)ccc1OC[C@@H](O)CN1CCOCC1 ZINC000012713818 522349943 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1.982 50 0 IDAAHN O=C(CN1C(=O)COc2ccc(C(=O)N3CCCC3)cc21)NCCN1CCCCCC1 ZINC000035376835 526709001 /nfs/dbraw/zinc/70/90/01/526709001.db2.gz NDIFWLOCJIZVCW-UHFFFAOYSA-N 0 3 428.533 1.640 50 0 IDAAHN CCOc1cc(CNCCNC(=O)c2nonc2N)cc(Br)c1OCC ZINC000013942037 556338822 /nfs/dbraw/zinc/33/88/22/556338822.db2.gz HPRTYSCCHBFMSC-UHFFFAOYSA-N 0 3 428.287 1.731 50 0 IDAAHN COc1cc(CNCCN2CCOC2=O)ccc1OC[C@@H](O)CN1CCSCC1 ZINC000011955348 556380642 /nfs/dbraw/zinc/38/06/42/556380642.db2.gz AJWMJDCPGOYFJO-KRWDZBQOSA-N 0 3 425.551 1.026 50 0 IDAAHN Cc1ccc(S(=O)(=O)N2CCN(c3cc(N4CCN(C)CC4)nc(C)n3)CC2)c(C)c1 ZINC000033318506 556560993 /nfs/dbraw/zinc/56/09/93/556560993.db2.gz AJDCFLRVMWONNU-UHFFFAOYSA-N 0 3 444.605 1.665 50 0 IDAAHN CCCOc1ccc(N2C(=O)C[C@@H](NCCc3ccc(S(N)(=O)=O)cc3)C2=O)cc1 ZINC000018250503 556688393 /nfs/dbraw/zinc/68/83/93/556688393.db2.gz BUTKIIHKPHFLGY-LJQANCHMSA-N 0 3 431.514 1.587 50 0 IDAAHN COc1ccc(CCC(=O)N[C@H](C)C(=O)N2CCC3(CC2)NCCc2nc[nH]c23)cc1 ZINC000013570969 556698848 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