smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[C@H]1CCCCN1CCNC(=O)C1CCN(S(=O)(=O)N2CCC3(CC2)OCCO3)CC1 ZINC000002965075 194183877 /nfs/dbraw/zinc/18/38/77/194183877.db2.gz GWVIGKFOHNJLRG-SFHVURJKSA-N 0 3 458.625 0.773 50 0 JCAAHN C[C@@H]1CCCCN1CCNC(=O)C1CCN(S(=O)(=O)N2CCC3(CC2)OCCO3)CC1 ZINC000002965077 194183925 /nfs/dbraw/zinc/18/39/25/194183925.db2.gz GWVIGKFOHNJLRG-GOSISDBHSA-N 0 3 458.625 0.773 50 0 JCAAHN NS(=O)(=O)c1ccc(CCN[C@@H]2CC(=O)N(Cc3ccc(N4CCCC4=O)cc3)C2=O)cc1 ZINC000003889343 194366731 /nfs/dbraw/zinc/36/67/31/194366731.db2.gz HQTMFDHCJBZRIH-HXUWFJFHSA-N 0 3 470.551 0.921 50 0 JCAAHN CC(C)N(C[C@H](O)COc1ccc(CC(N)=O)cc1)C[C@H](O)COc1ccc(CC(N)=O)cc1 ZINC000004574487 194392528 /nfs/dbraw/zinc/39/25/28/194392528.db2.gz SYUQLMYOHVGLTC-SFTDATJTSA-N 0 3 473.570 0.632 50 0 in-vitro JCAAHN CC(C)N(C[C@@H](O)COc1ccc(CC(N)=O)cc1)C[C@H](O)COc1ccc(CC(N)=O)cc1 ZINC000004574488 194392676 /nfs/dbraw/zinc/39/26/76/194392676.db2.gz SYUQLMYOHVGLTC-OYRHEFFESA-N 0 3 473.570 0.632 50 0 in-vitro JCAAHN CC(C)N(C[C@@H](O)COc1ccc(CC(N)=O)cc1)C[C@@H](O)COc1ccc(CC(N)=O)cc1 ZINC000004574490 194392508 /nfs/dbraw/zinc/39/25/08/194392508.db2.gz SYUQLMYOHVGLTC-NHCUHLMSSA-N 0 3 473.570 0.632 50 0 in-vitro JCAAHN COCCn1c(=O)[nH]c2cc(C(=O)N3CCC(C(N)=O)(N4CCCCC4)CC3)ccc2c1=O ZINC000004791357 554479794 /nfs/dbraw/zinc/47/97/94/554479794.db2.gz AQDZUODZQNGBPQ-UHFFFAOYSA-N 0 3 457.531 0.282 50 0 JCAAHN CN(C)CCNS(=O)(=O)c1ccc2c(c1)Cc1cc(S(=O)(=O)NCCN(C)C)ccc1-2 ZINC000006186871 554516335 /nfs/dbraw/zinc/51/63/35/554516335.db2.gz BGZJFVUIZYZTFL-UHFFFAOYSA-N 0 3 466.629 0.938 50 0 JCAAHN O=C1C[C@@H](NC[C@@H]2CCCO2)C(=O)N1c1ccc(N2C(=O)C[C@H](NC[C@@H]3CCCO3)C2=O)cc1 ZINC000008412359 554577578 /nfs/dbraw/zinc/57/75/78/554577578.db2.gz KYPHOZMXVGYCBW-LWYYNNOASA-N 0 3 470.526 0.488 50 0 JCAAHN O=C1C[C@@H](NC[C@H]2CCCO2)C(=O)N1c1ccc(N2C(=O)C[C@H](NC[C@@H]3CCCO3)C2=O)cc1 ZINC000008412365 554577544 /nfs/dbraw/zinc/57/75/44/554577544.db2.gz KYPHOZMXVGYCBW-FGYAAKKASA-N 0 3 470.526 0.488 50 0 JCAAHN COc1cc(C(=O)OCCn2c(=O)c3c(ncn3CCN(C)C)n(C)c2=O)cc(OC)c1OC ZINC000008426081 554581116 /nfs/dbraw/zinc/58/11/16/554581116.db2.gz JECRUKXOOIBUNX-UHFFFAOYSA-N 0 3 475.502 0.341 50 0 JCAAHN CCCCN(C)CCNC(=O)CN1C(=O)CSc2ccc(S(=O)(=O)N3CCOCC3)cc21 ZINC000008584796 562940682 /nfs/dbraw/zinc/94/06/82/562940682.db2.gz ATVMUURIDCBXRB-UHFFFAOYSA-N 0 3 484.644 0.994 50 0 JCAAHN COc1cc(C(=O)OCCCn2c(=O)c3c(ncn3CCN(C)C)n(C)c2=O)cc(OC)c1OC ZINC000008740302 554642352 /nfs/dbraw/zinc/64/23/52/554642352.db2.gz LJEBTSOEROHMGJ-UHFFFAOYSA-N 0 3 489.529 0.731 50 0 biogenic JCAAHN Cn1c2nc(N3CCC(C(N)=O)(N4CCCCC4)CC3)n(Cc3ccccc3)c2c(=O)n(C)c1=O ZINC000008775038 554673562 /nfs/dbraw/zinc/67/35/62/554673562.db2.gz FNDBCNYIOIGWOE-UHFFFAOYSA-N 0 3 479.585 0.792 50 0 JCAAHN O=C(CN1C(=O)CSc2ccc(S(=O)(=O)N3CCOCC3)cc21)NCCN1CCCC1 ZINC000008812308 554693549 /nfs/dbraw/zinc/69/35/49/554693549.db2.gz XPZPFQJSADDXSO-UHFFFAOYSA-N 0 3 468.601 0.358 50 0 JCAAHN COc1ccc(CCN2C(=O)C[C@H](NCCc3ccc(S(N)(=O)=O)cc3)C2=O)cc1OC ZINC000009067230 554885725 /nfs/dbraw/zinc/88/57/25/554885725.db2.gz JZVQNDZONHPAIL-SFHVURJKSA-N 0 3 461.540 0.854 50 0 JCAAHN Cn1c2nc(N3CCNCC3)n(C[C@H](O)COc3ccc4ccccc4c3)c2c(=O)[nH]c1=O ZINC000009110630 554898228 /nfs/dbraw/zinc/89/82/28/554898228.db2.gz CEALQXMIXHPZKU-KRWDZBQOSA-N 0 3 450.499 0.426 50 0 JCAAHN Cn1c2nc(N3CCNCC3)n(C[C@@H](O)COc3ccc4ccccc4c3)c2c(=O)[nH]c1=O ZINC000009110631 554898157 /nfs/dbraw/zinc/89/81/57/554898157.db2.gz CEALQXMIXHPZKU-QGZVFWFLSA-N 0 3 450.499 0.426 50 0 JCAAHN COc1ccccc1C1=NO[C@H](Cn2c(NCCN(C)C)nc3c2c(=O)n(C)c(=O)n3C)C1 ZINC000009144955 554936905 /nfs/dbraw/zinc/93/69/05/554936905.db2.gz WWCPUGITWRFDAJ-AWEZNQCLSA-N 0 3 455.519 0.609 50 0 JCAAHN COc1ccccc1C1=NO[C@@H](Cn2c(NCCN(C)C)nc3c2c(=O)n(C)c(=O)n3C)C1 ZINC000009144956 554936900 /nfs/dbraw/zinc/93/69/00/554936900.db2.gz WWCPUGITWRFDAJ-CQSZACIVSA-N 0 3 455.519 0.609 50 0 JCAAHN N[C@@H](CCCC[NH3+])C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-] ZINC000009212671 554983290 /nfs/dbraw/zinc/98/32/90/554983290.db2.gz CNKBMTKICGGSCQ-ACRUOGEOSA-N 0 3 456.543 0.688 50 0 JCAAHN CNS(=O)(=O)c1cn(CC(=O)NC2CCN(Cc3ccccc3)CC2)cc1S(=O)(=O)NC ZINC000009224981 554997153 /nfs/dbraw/zinc/99/71/53/554997153.db2.gz KSJSEOCWVQFHLK-UHFFFAOYSA-N 0 3 483.616 0.085 50 0 JCAAHN CCOCCCNCC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1 ZINC000009630746 555458519 /nfs/dbraw/zinc/45/85/19/555458519.db2.gz IBLBEFLPIDFCEV-UHFFFAOYSA-N 0 3 470.592 0.499 50 0 JCAAHN CN1CCC2(CC1)NC(=O)N(CN1CCN(S(=O)(=O)c3ccc4c(c3)OCCCO4)CC1)C2=O ZINC000009711957 555435012 /nfs/dbraw/zinc/43/50/12/555435012.db2.gz ACOVIYLOVDSUBD-UHFFFAOYSA-N 0 3 493.586 0.128 50 0 JCAAHN CCN(CC)CCNC(=O)c1cn(C)c2ccc(S(=O)(=O)N3CCOCC3)cc2c1=O ZINC000009724622 555457319 /nfs/dbraw/zinc/45/73/19/555457319.db2.gz MMVJERSHJLHEIR-UHFFFAOYSA-N 0 3 450.561 0.631 50 0 JCAAHN COc1ccc(-n2nc(C(=O)NCC(=O)NCCN(C)C)c3ccccc3c2=O)c(OC)c1 ZINC000009775930 555493361 /nfs/dbraw/zinc/49/33/61/555493361.db2.gz MKOOVCGIYDZRTL-UHFFFAOYSA-N 0 3 453.499 0.811 50 0 JCAAHN Cc1ccc(C(=O)NCCCN(CCO)CCO)cc1NC1=N[C@@H]2CS(=O)(=O)C[C@@H]2S1 ZINC000009860669 195001030 /nfs/dbraw/zinc/00/10/30/195001030.db2.gz HXLAOLKCJLWECY-MSOLQXFVSA-N 0 3 470.617 0.082 50 0 JCAAHN Cc1ccc(C(=O)NCCCN(CCO)CCO)cc1NC1=N[C@H]2CS(=O)(=O)C[C@@H]2S1 ZINC000009860670 195001003 /nfs/dbraw/zinc/00/10/03/195001003.db2.gz HXLAOLKCJLWECY-ROUUACIJSA-N 0 3 470.617 0.082 50 0 JCAAHN Cc1ccc(C(=O)NCCCN(CCO)CCO)cc1NC1=N[C@@H]2CS(=O)(=O)C[C@H]2S1 ZINC000009860671 195000999 /nfs/dbraw/zinc/00/09/99/195000999.db2.gz HXLAOLKCJLWECY-QZTJIDSGSA-N 0 3 470.617 0.082 50 0 JCAAHN Cc1ccc(C(=O)NCCCN(CCO)CCO)cc1NC1=N[C@H]2CS(=O)(=O)C[C@H]2S1 ZINC000009860672 195001082 /nfs/dbraw/zinc/00/10/82/195001082.db2.gz HXLAOLKCJLWECY-ZWKOTPCHSA-N 0 3 470.617 0.082 50 0 JCAAHN Cc1ccccc1[C@]1(CC(=O)N2CCN(CC(=O)NC(C)C)CC2)CC(=O)N(CCN(C)C)C1=O ZINC000012040152 555892925 /nfs/dbraw/zinc/89/29/25/555892925.db2.gz JHWHVLPESDJCTF-SANMLTNESA-N 0 3 485.629 0.612 50 0 JCAAHN Cc1ccccc1[C@@]1(CC(=O)N2CCN(CC(=O)NC(C)C)CC2)CC(=O)N(CCN(C)C)C1=O ZINC000012040157 555892955 /nfs/dbraw/zinc/89/29/55/555892955.db2.gz JHWHVLPESDJCTF-AREMUKBSSA-N 0 3 485.629 0.612 50 0 JCAAHN CN(Cc1ccc(C(=O)NCC2(N3CCOCC3)CCCCC2)c(=O)[nH]1)C[C@@H]1COCCO1 ZINC000012205113 523213984 /nfs/dbraw/zinc/21/39/84/523213984.db2.gz XLGFWYUWKOPKLO-HXUWFJFHSA-N 0 3 462.591 0.987 50 0 JCAAHN CN(Cc1ccc(C(=O)NCC2(N3CCOCC3)CCCCC2)c(=O)[nH]1)C[C@H]1COCCO1 ZINC000012205122 523211946 /nfs/dbraw/zinc/21/19/46/523211946.db2.gz XLGFWYUWKOPKLO-FQEVSTJZSA-N 0 3 462.591 0.987 50 0 JCAAHN CN1CCC2(CC1)NC(=O)N(CN1CCCN(S(=O)(=O)c3ccc(F)cc3)CC1)C2=O ZINC000012677856 195083146 /nfs/dbraw/zinc/08/31/46/195083146.db2.gz QYGQMZLXRAULIY-UHFFFAOYSA-N 0 3 453.540 0.496 50 0 JCAAHN Cn1cc(S(=O)(=O)N2CCC(C(=O)NCC(C)(C)N3CCCCC3)CC2)cc1C(N)=O ZINC000012794661 195134775 /nfs/dbraw/zinc/13/47/75/195134775.db2.gz ZPRJTBGCZFDZPN-UHFFFAOYSA-N 0 3 453.609 0.905 50 0 JCAAHN CN1CCC2(CC1)NC(=O)N(CN1CCN(S(=O)(=O)c3ccc4c(c3)CCCC4)CC1)C2=O ZINC000013120932 556334735 /nfs/dbraw/zinc/33/47/35/556334735.db2.gz MWMRRRCXJKFIOD-UHFFFAOYSA-N 0 3 475.615 0.845 50 0 JCAAHN COc1ccc(CN2C[C@H](C(=O)NCCN3CCNC3=O)C[C@H](CN3CCOCC3)C2)cc1OC ZINC000014533424 555821710 /nfs/dbraw/zinc/82/17/10/555821710.db2.gz HNNVEZDNDCBAIR-NHCUHLMSSA-N 0 3 489.617 0.616 50 0 JCAAHN CCOC(=O)N1CCN(C(=O)C[C@@]2(c3cccc(OC)c3)CC(=O)N(CCN(C)C)C2=O)CC1 ZINC000014992476 520945068 /nfs/dbraw/zinc/94/50/68/520945068.db2.gz ZQLCZNMPVORWAC-DEOSSOPVSA-N 0 3 474.558 0.944 50 0 JCAAHN CCOC(=O)N1CCN(C(=O)C[C@]2(c3cccc(OC)c3)CC(=O)N(CCN(C)C)C2=O)CC1 ZINC000014992478 520946374 /nfs/dbraw/zinc/94/63/74/520946374.db2.gz ZQLCZNMPVORWAC-XMMPIXPASA-N 0 3 474.558 0.944 50 0 JCAAHN CC(C)(C)NC(=O)CN1CCN(C(=O)c2ccc(N3CCNCC3)c(NS(C)(=O)=O)c2)CC1 ZINC000015730149 555971498 /nfs/dbraw/zinc/97/14/98/555971498.db2.gz IKJUQQYSBGQGOM-UHFFFAOYSA-N 0 3 480.635 0.140 50 0 JCAAHN CC(=O)N1c2ccc(S(=O)(=O)N3CCOCC3)cc2C[C@@H]1C(=O)NCCN1CCCCC1 ZINC000015775813 555994533 /nfs/dbraw/zinc/99/45/33/555994533.db2.gz NMJPTRYGHHHUQT-OAQYLSRUSA-N 0 3 464.588 0.587 50 0 JCAAHN CC(=O)N1c2ccc(S(=O)(=O)N3CCOCC3)cc2C[C@H]1C(=O)NCCN1CCCCC1 ZINC000015775815 555994586 /nfs/dbraw/zinc/99/45/86/555994586.db2.gz NMJPTRYGHHHUQT-NRFANRHFSA-N 0 3 464.588 0.587 50 0 JCAAHN CC(=O)N1c2ccc(S(=O)(=O)N3CCOCC3)cc2C[C@@H]1C(=O)NCCN1CCCCCC1 ZINC000015775870 555994909 /nfs/dbraw/zinc/99/49/09/555994909.db2.gz QETGZJGSCQQNMG-JOCHJYFZSA-N 0 3 478.615 0.977 50 0 JCAAHN CC(=O)N1c2ccc(S(=O)(=O)N3CCOCC3)cc2C[C@H]1C(=O)NCCN1CCCCCC1 ZINC000015775871 555994852 /nfs/dbraw/zinc/99/48/52/555994852.db2.gz QETGZJGSCQQNMG-QFIPXVFZSA-N 0 3 478.615 0.977 50 0 JCAAHN C[C@@H]1CCCCN1CCN(CCS(=O)(=O)N1CCNCC1)S(=O)(=O)c1ccc(F)cc1 ZINC000015868999 556047896 /nfs/dbraw/zinc/04/78/96/556047896.db2.gz LZBUATWDAVLEMK-GOSISDBHSA-N 0 3 476.640 0.926 50 0 JCAAHN C[C@H]1CCCCN1CCN(CCS(=O)(=O)N1CCNCC1)S(=O)(=O)c1ccc(F)cc1 ZINC000015869000 556048068 /nfs/dbraw/zinc/04/80/68/556048068.db2.gz LZBUATWDAVLEMK-SFHVURJKSA-N 0 3 476.640 0.926 50 0 JCAAHN O=C1C[C@H](NC[C@H]2CCCO2)C(=O)N1c1ccc(N2C(=O)C[C@H](NC[C@@H]3CCCO3)C2=O)cc1 ZINC000017994762 556275081 /nfs/dbraw/zinc/27/50/81/556275081.db2.gz KYPHOZMXVGYCBW-YRPNKDGESA-N 0 3 470.526 0.488 50 0 JCAAHN NS(=O)(=O)c1ccc(CCN[C@H]2CC(=O)N(Cc3ccc(N4CCCC4=O)cc3)C2=O)cc1 ZINC000018122205 556290807 /nfs/dbraw/zinc/29/08/07/556290807.db2.gz HQTMFDHCJBZRIH-FQEVSTJZSA-N 0 3 470.551 0.921 50 0 JCAAHN COc1ccc(CCN2C(=O)C[C@@H](NCCc3ccc(S(N)(=O)=O)cc3)C2=O)cc1OC ZINC000019597009 556356508 /nfs/dbraw/zinc/35/65/08/556356508.db2.gz JZVQNDZONHPAIL-GOSISDBHSA-N 0 3 461.540 0.854 50 0 JCAAHN Cc1sc2ncn(CC(=O)NCCCC(=O)NCCCN3CCN(C)CC3)c(=O)c2c1C ZINC000020103902 555635899 /nfs/dbraw/zinc/63/58/99/555635899.db2.gz CLNXZDSCQJTUKL-UHFFFAOYSA-N 0 3 462.620 0.725 50 0 JCAAHN CCN1CCC[C@@H]1CNC(=O)CN1C(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc21 ZINC000020279541 555750214 /nfs/dbraw/zinc/75/02/14/555750214.db2.gz DRTWVKWXOWSVHJ-MRXNPFEDSA-N 0 3 466.560 0.033 50 0 JCAAHN CCN1CCC[C@H]1CNC(=O)CN1C(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc21 ZINC000020279546 555750331 /nfs/dbraw/zinc/75/03/31/555750331.db2.gz DRTWVKWXOWSVHJ-INIZCTEOSA-N 0 3 466.560 0.033 50 0 JCAAHN C[C@@H]1CCCCN1CCNC(=O)CN1C(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc21 ZINC000020279600 555750631 /nfs/dbraw/zinc/75/06/31/555750631.db2.gz CQFPPTSPVUPXBP-QGZVFWFLSA-N 0 3 480.587 0.424 50 0 JCAAHN C[C@H]1CCCCN1CCNC(=O)CN1C(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc21 ZINC000020279605 555750642 /nfs/dbraw/zinc/75/06/42/555750642.db2.gz CQFPPTSPVUPXBP-KRWDZBQOSA-N 0 3 480.587 0.424 50 0 JCAAHN CCN1CCN(CCCNC(=O)Cn2ncn3nc(-c4ccc(OC)cc4)cc3c2=O)CC1 ZINC000020466398 521681346 /nfs/dbraw/zinc/68/13/46/521681346.db2.gz VHPZAFRWQFGCOU-UHFFFAOYSA-N 0 3 453.547 0.710 50 0 JCAAHN CCN1CCN(CCNC(=O)CCCCCn2c(=O)[nH]c3cc(C(=O)OC)ccc3c2=O)CC1 ZINC000020616769 195188355 /nfs/dbraw/zinc/18/83/55/195188355.db2.gz NKWFWOQPTFNIDL-UHFFFAOYSA-N 0 3 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