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(CCS(=O)(=O)CCN1CCCCC1)NCNC(=O)CCS(=O)(=O)CC[NH+]1CCCCC1 ZINC000006142586 552543920 /nfs/dbraw/zinc/54/39/20/552543920.db2.gz JJWLAMGGDNQRSW-UHFFFAOYSA-N 1 1 508.707 -0.242 50 0 KBAAMO COc1cc(C(=O)OCCCn2c(=O)c3c(nc(N4CC[NH+](CCO)CC4)n3C)n(C)c2=O)cc(OC)c1OC ZINC000008426128 553017867 /nfs/dbraw/zinc/01/78/67/553017867.db2.gz YEFLMCOZJOHROX-UHFFFAOYSA-N 1 1 560.608 -0.179 50 0 KBAAMO Cn1c2nc(N3CC[NH+](CCO)CC3)n(C[C@H](O)COc3ccc(Br)cc3)c2c(=O)[nH]c1=O ZINC000013240778 553457580 /nfs/dbraw/zinc/45/75/80/553457580.db2.gz HOEPTVLXHLWXKX-HNNXBMFYSA-N 1 1 523.388 -0.260 50 0 KBAAMO Cn1c2nc(N3CC[NH+](CCO)CC3)n(C[C@@H](O)COc3ccc(Br)cc3)c2c(=O)[nH]c1=O ZINC000013240786 553457568 /nfs/dbraw/zinc/45/75/68/553457568.db2.gz HOEPTVLXHLWXKX-OAHLLOKOSA-N 1 1 523.388 -0.260 50 0 KBAAMO C(COCCN1CCOCCOCCOCC1)OCCOCC[NH+]1CCOCCOCCOCC1 ZINC000013595709 553477144 /nfs/dbraw/zinc/47/71/44/553477144.db2.gz JCSFMAIRZBDFCR-UHFFFAOYSA-N 1 1 508.653 -0.233 50 0 KBAAMO Cn1c2nc(N3CC[NH+](CCO)CC3)n(CCSc3nnnn3-c3ccccc3)c2c(=O)n(C)c1=O ZINC000022473170 553742713 /nfs/dbraw/zinc/74/27/13/553742713.db2.gz RXQUQDICXULKHN-UHFFFAOYSA-N 1 1 512.600 -0.684 50 0 KBAAMO O=C(NCCC[NH+]1CCOCC1)C(=O)NC[C@H]1OCCN1S(=O)(=O)c1ccc(Br)cc1 ZINC000022610655 553748588 /nfs/dbraw/zinc/74/85/88/553748588.db2.gz JTMVVYBMWJFVMY-QGZVFWFLSA-N 1 1 519.418 -0.249 50 0 KBAAMO O=C(NCCC[NH+]1CCOCC1)C(=O)NC[C@@H]1OCCN1S(=O)(=O)c1ccc(Br)cc1 ZINC000022610658 553748561 /nfs/dbraw/zinc/74/85/61/553748561.db2.gz JTMVVYBMWJFVMY-KRWDZBQOSA-N 1 1 519.418 -0.249 50 0 KBAAMO COc1ccc(S(=O)(=O)N2CCO[C@@H]2CNC(=O)C(=O)NCCC[NH+]2CCOCC2)cc1OC ZINC000022610731 553748481 /nfs/dbraw/zinc/74/84/81/553748481.db2.gz UYCUZOCORHUCOP-LJQANCHMSA-N 1 1 500.574 -0.995 50 0 KBAAMO COc1ccc(S(=O)(=O)N2CCO[C@H]2CNC(=O)C(=O)NCCC[NH+]2CCOCC2)cc1OC ZINC000022610734 553748432 /nfs/dbraw/zinc/74/84/32/553748432.db2.gz UYCUZOCORHUCOP-IBGZPJMESA-N 1 1 500.574 -0.995 50 0 KBAAMO COc1cc(C(=O)OCCn2c(=O)c3c(nc(N4CC[NH+](CCO)CC4)n3C)n(C)c2=O)cc(OC)c1OC ZINC000033356858 553945172 /nfs/dbraw/zinc/94/51/72/553945172.db2.gz MKLMTVDBOPIZEI-UHFFFAOYSA-N 1 1 546.581 -0.569 50 0 KBAAMO Cc1sc2ncn(CC(=O)NCCC[NH+]3CCOCC3)c(=O)c2c1S(=O)(=O)N1CCN(c2ncccn2)CC1 ZINC000033357708 553950335 /nfs/dbraw/zinc/95/03/35/553950335.db2.gz QBOVCZPOHFCUFQ-UHFFFAOYSA-N 1 1 576.705 -0.094 50 0 KBAAMO CC1(C)S[C@@H]2[C@H](NC(=O)[C@H]([NH3+])c3ccccc3)C(=O)N2[C@H]1C(=O)OCOC(=O)[C@@H]1N2C(=O)C[C@H]2S(=O)(=O)C1(C)C ZINC000042834847 554296713 /nfs/dbraw/zinc/29/67/13/554296713.db2.gz OPYGFNJSCUDTBT-PMLPCWDUSA-N 1 1 594.668 -0.589 50 0 world KBAAMO Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)N1CCC(C(=O)NCC[NH+]2CCN(c3ccccc3)CC2)CC1 ZINC000063453586 554508830 /nfs/dbraw/zinc/50/88/30/554508830.db2.gz LGCGERBISUBKQF-UHFFFAOYSA-N 1 1 504.613 -0.289 50 0 KBAAMO CC[N@H+]1C[C@@]2(COC)[C@H]3[C@@H](OC)[C@H]4[C@@H]1[C@]3([C@@H](OC)C[C@H]2O)[C@]1(O)C[C@@]2(O)[C@H](OC(=O)c3ccccc3)[C@@H]1[C@]4(OC(C)=O)[C@@H](O)[C@@H]2OC ZINC000079214512 553670748 /nfs/dbraw/zinc/67/07/48/553670748.db2.gz GMSKTJVHWUUOMY-CGYMCTSDSA-N 1 1 661.745 -0.237 50 0 biogenic,in-vitro KBAAMO Cn1c(C[N@H+]2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc(=O)c(O)c1CN1CCN(S(C)(=O)=O)CC1 ZINC000085877828 553689347 /nfs/dbraw/zinc/68/93/47/553689347.db2.gz WLIWZNNCNYPKJJ-MSOLQXFVSA-N 1 1 503.625 -0.051 50 0 biogenic KBAAMO COc1cc(C(=O)OCCn2c(N3CC[NH+](CCO)CC3)nc3c2c(=O)n(C)c(=O)n3C)cc(OC)c1OC ZINC000097951060 553806751 /nfs/dbraw/zinc/80/67/51/553806751.db2.gz QBZPGVMECXYQJL-UHFFFAOYSA-N 1 1 546.581 -0.569 50 0 KBAAMO C(COCC[NH+]1CCOCCOCCOCCOCC1)OCCN1CCOCCOCCOCCOCC1 ZINC000098000037 554048077 /nfs/dbraw/zinc/04/80/77/554048077.db2.gz MVJXVBNBLJMTEI-UHFFFAOYSA-N 1 1 552.706 -0.216 50 0 KBAAMO C(C[NH+]1CCOCCOCCOCCOCCOCC1)N1CCOCCOCCOCCOCCOCC1 ZINC000098000044 554048107 /nfs/dbraw/zinc/04/81/07/554048107.db2.gz NSQMPAHXDDIZBH-UHFFFAOYSA-N 1 1 552.706 -0.216 50 0 KBAAMO CC1(C)S[C@@H]2CC(=O)N2[C@H]1C(=O)OCOC(=O)[C@@H]1N2C(=O)[C@@H](NC(=O)[C@H]([NH3+])c3ccccc3)[C@H]2S(=O)(=O)C1(C)C ZINC000100225079 554252722 /nfs/dbraw/zinc/25/27/22/554252722.db2.gz UXPUINSZZMHVCH-PMLPCWDUSA-N 1 1 594.668 -0.589 50 0 KBAAMO CSCC[C@H](NC(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@H](CCCNC(N)=[NH2+])C(=O)N[C@H](Cc1ccccc1)C(N)=O ZINC000100686269 554449222 /nfs/dbraw/zinc/44/92/22/554449222.db2.gz WCSPDMCSKYUFBX-JLLPCOHGSA-N 1 1 598.774 -0.245 50 0 in-vitro KBAAMO Cc1sc2ncn(CC(=O)N3CC[NH+](C)CC3)c(=O)c2c1S(=O)(=O)N1CCN(c2ncccn2)CC1 ZINC000101304372 554714286 /nfs/dbraw/zinc/71/42/86/554714286.db2.gz FMUKQZXYHPYCJS-UHFFFAOYSA-N 1 1 532.652 -0.159 50 0 KBAAMO CC(=O)NCCCC[C@H](NC(=O)CNC(=O)[C@@H](N)CCCNC(N)=[NH2+])C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000101322538 554728466 /nfs/dbraw/zinc/72/84/66/554728466.db2.gz FPCKLRHVKHBANK-PMACEKPBSA-N 1 1 558.640 -0.462 50 0 KBAAMO CCCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N(C)CC(N)=O ZINC000150352599 571462483 /nfs/dbraw/zinc/46/24/83/571462483.db2.gz NINOPZAAGJJNAR-YDPTYEFTSA-N 1 1 784.923 -0.135 50 0 KBAAMO CC(C)C[C@@H]1NC(=O)CN(C(=O)[C@@H]([NH3+])Cc2c[nH]cn2)CCNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)N(C)C1=O ZINC000952855880 1066214887 /nfs/dbraw/zinc/21/48/87/1066214887.db2.gz LCBKHMQITSSAMK-HCUBDLJJSA-N 1 1 582.706 -0.657 50 0 KBAAMO CC(C)[C@H]1NC(=O)CN(C(=O)[C@@H]2CCC[N@H+]3CCCC[C@H]23)CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC1=O ZINC000952856289 1066215512 /nfs/dbraw/zinc/21/55/12/1066215512.db2.gz DIILUJNMLZPOFR-IDCKAAOPSA-N 1 1 612.772 -0.057 50 0 KBAAMO COc1cc2ccc1OCCn1cc(nn1)CC[N@@H+](CCCS(=O)(=O)N(C)C)CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](Cc1ccccc1)NC2=O ZINC000952857192 1066217322 /nfs/dbraw/zinc/21/73/22/1066217322.db2.gz IWBRRQHHKQAKQB-HAFIXEQPSA-N 1 1 728.873 -0.172 50 0 KBAAMO COc1cc2ccc1OCCn1cc(nn1)CC[N@H+](CCCS(=O)(=O)N(C)C)CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](Cc1ccccc1)NC2=O ZINC000952857192 1066217309 /nfs/dbraw/zinc/21/73/09/1066217309.db2.gz IWBRRQHHKQAKQB-HAFIXEQPSA-N 1 1 728.873 -0.172 50 0 KBAAMO COCCN1CC(=O)N[C@H](C(=O)N2CC[NH+](C)CC2)Cc2ccc(cc2)OCC(=O)N[C@@H](CC(C)C)C1=O ZINC000952857391 1066217270 /nfs/dbraw/zinc/21/72/70/1066217270.db2.gz SRAWGOBCDVWLRW-GOTSBHOMSA-N 1 1 531.654 -0.114 50 0 KBAAMO CC(C)C[C@@H]1NC(=O)CN(C(=O)C2CC[NH+](CC(N)=O)CC2)CCNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)N(C)C1=O ZINC000952857616 1066218035 /nfs/dbraw/zinc/21/80/35/1066218035.db2.gz RQEQQJIZIUMSGT-TUSQITKMSA-N 1 1 613.760 -0.753 50 0 KBAAMO CC(C)[C@H]1NC(=O)CN(C)C(=O)[C@H](CO)NC(=O)[C@@H]2C[C@H](NC(=O)[C@@H]3CCC[N@H+]4CCCC[C@H]34)CN2C(=O)[C@H](Cc2ccccc2)NC1=O ZINC000952857680 1066217789 /nfs/dbraw/zinc/21/77/89/1066217789.db2.gz LDPSOWCJSRXRHN-XLRDZAMTSA-N 1 1 681.835 -0.846 50 0 KBAAMO COCCN1CC(=O)N[C@@H](C(=O)N2CC[NH+](C)CC2)Cc2ccc(cc2)OCC(=O)N[C@@H](CC(C)C)C1=O ZINC000952857909 1066218729 /nfs/dbraw/zinc/21/87/29/1066218729.db2.gz SRAWGOBCDVWLRW-XZOQPEGZSA-N 1 1 531.654 -0.114 50 0 KBAAMO CC(C)[C@H]1NC(=O)CCNc2cc(nc(N(C)CCC[NH+]3CCOCC3)n2)CCNC(=O)[C@H](C)NC1=O ZINC000952859284 1066219276 /nfs/dbraw/zinc/21/92/76/1066219276.db2.gz QNQWRJGKIYAWGM-PGRDOPGGSA-N 1 1 518.663 -0.562 50 0 KBAAMO CC[C@H](C)[C@@H]1NC(=O)CN(C(=O)Cn2cc[nH+]c2C)CCNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2C[C@@H](O)CN2C1=O ZINC000952861814 1066219812 /nfs/dbraw/zinc/21/98/12/1066219812.db2.gz HRBGQKOAQJSDHQ-XMGYLVIISA-N 1 1 595.701 -0.630 50 0 KBAAMO Cc1[nH+]ccn1CCC(=O)N1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](C(C)C)NC(=O)C1 ZINC000952862419 1066220449 /nfs/dbraw/zinc/22/04/49/1066220449.db2.gz JMRZARQQMHLIOT-NNNLEQTPSA-N 1 1 583.690 -0.726 50 0 KBAAMO Cc1nc(N2CC[NH+](C)CC2)ncc1C(=O)N1C[C@@H]2NC(=O)c3ncccc3OCCn3cc(nn3)CO[C@H]2C1 ZINC000952863122 1066221838 /nfs/dbraw/zinc/22/18/38/1066221838.db2.gz FOZGWYUIUOWJKI-UNMCSNQZSA-N 1 1 548.608 -0.244 50 0 KBAAMO Cc1[nH+]ccn1CC(=O)N[C@H]1C[C@H]2C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)NCCc3ccc(cc3)OCC(=O)N[C@@H](Cc3ccccc3)C(=O)N2C1 ZINC000952863166 1066221722 /nfs/dbraw/zinc/22/17/22/1066221722.db2.gz GLZJFCASUIHFLG-ZIDRVOOVSA-N 1 1 730.823 -0.874 50 0 KBAAMO CC(C)[C@H]1NC(=O)CN(C(=O)C[NH+]2CCC(c3ccccc3)CC2)CCNC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC1=O ZINC000952865216 1066225540 /nfs/dbraw/zinc/22/55/40/1066225540.db2.gz NYVNRGOHWNKJTE-GMWCYBRGSA-N 1 1 705.857 -0.326 50 0 KBAAMO CC[C@H](C)[C@@H]1NC(=O)CN(C(=O)CCC[NH+]2CCOCC2)CCNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2C[C@@H](O)CN2C1=O ZINC000952865539 1066226229 /nfs/dbraw/zinc/22/62/29/1066226229.db2.gz QOAVTWBOYVGBDK-IGBZFAHOSA-N 1 1 628.771 -0.723 50 0 KBAAMO NC(=O)C[NH+]1CCC(C(=O)N2CCNC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](Cc3c[nH]c4ccccc34)NC(=O)C2)CC1 ZINC000952869892 1066222981 /nfs/dbraw/zinc/22/29/81/1066222981.db2.gz OIKXONTZNUMQEE-ZSEZPNIJSA-N 1 1 714.824 -0.960 50 0 KBAAMO COc1cc2ccc1OCCn1cc(nn1)CC[N@@H+](CCO)CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](Cc1ccccc1)NC2=O ZINC000952969213 1066227810 /nfs/dbraw/zinc/22/78/10/1066227810.db2.gz PWKQWAFFVCYWBN-LQCMOVKCSA-N 1 1 623.711 -0.461 50 0 KBAAMO