smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1c([C@@H](C)[NH2+]C[C@@H]2CCN(Cc3ccccc3)C2)cnn1-c1ccccn1 ZINC000195136360 888650406 /nfs/dbraw/zinc/65/04/06/888650406.db2.gz NAKHPVYBRLJKLE-NQIIRXRSSA-N 1 3 375.520 3.748 10 0 GHAEHO OC1(c2cccnc2)CCC([NH2+][C@@H]2CC[C@H]3CN(Cc4ccccc4)C[C@H]32)CC1 ZINC000248652834 891451369 /nfs/dbraw/zinc/45/13/69/891451369.db2.gz YLGYMIRPMFTOJT-FWWXRXCWSA-N 1 3 391.559 3.712 10 0 GHAEHO Cc1cc([C@H](C)[NH2+]C2CCN(C[C@H]3CCOC3)CC2)ccc1Br ZINC000180576775 883081383 /nfs/dbraw/zinc/08/13/83/883081383.db2.gz LVRMIWXYVZEAGO-JKSUJKDBSA-N 1 3 381.358 3.909 10 0 GHAEHO CC(C)CC(=O)N1CCC([NH2+][C@@H]2CC[C@H]3CN(Cc4ccccc4)C[C@H]32)CC1 ZINC000248420203 891434125 /nfs/dbraw/zinc/43/41/25/891434125.db2.gz WJHJQFQHUFFQLB-MDNUFGMLSA-N 1 3 383.580 3.524 10 0 GHAEHO OCCNCCC[NH2+]Cc1cccc(OCc2ccc(Cl)cc2Cl)c1 ZINC000013732899 570783764 /nfs/dbraw/zinc/78/37/64/570783764.db2.gz UOJQMLXCFOYECR-UHFFFAOYSA-N 1 3 383.319 3.634 10 0 GHAEHO CCn1ncc(CN(C)CC2CC[NH+](CCc3ccc(OC)cc3)CC2)c1C ZINC000011879476 204358787 /nfs/dbraw/zinc/35/87/87/204358787.db2.gz XOQLNTLYCLKLRD-UHFFFAOYSA-N 1 3 384.568 3.607 10 0 GHAEHO CCN(CC)Cc1cc([C@@H](C)[NH2+]C2CCN(c3ncccn3)CC2)ccc1OC ZINC000182430991 883203843 /nfs/dbraw/zinc/20/38/43/883203843.db2.gz NVKSSIQMQYUXSF-GOSISDBHSA-N 1 3 397.567 3.647 10 0 GHAEHO Cc1c([C@@H](C)[NH2+]C[C@H]2CCN(Cc3ccccc3)C2)cnn1-c1ccccn1 ZINC000195136382 888649500 /nfs/dbraw/zinc/64/95/00/888649500.db2.gz NAKHPVYBRLJKLE-WIYYLYMNSA-N 1 3 375.520 3.748 10 0 GHAEHO O[C@@H]1CC[N@H+](Cc2ccccc2CN[C@H]2CC3(CCC3)Oc3ccccc32)C1 ZINC000248443461 891436929 /nfs/dbraw/zinc/43/69/29/891436929.db2.gz LJUQEIOWUUPQSG-IRLDBZIGSA-N 1 3 378.516 3.789 10 0 GHAEHO O[C@@H]1CC[N@@H+](Cc2ccccc2CN[C@H]2CC3(CCC3)Oc3ccccc32)C1 ZINC000248443461 891436939 /nfs/dbraw/zinc/43/69/39/891436939.db2.gz LJUQEIOWUUPQSG-IRLDBZIGSA-N 1 3 378.516 3.789 10 0 GHAEHO COc1c(C)cnc(CN2CCC([N@H+](C)CCCCn3ccnc3C)CC2)c1C ZINC000091709236 882153407 /nfs/dbraw/zinc/15/34/07/882153407.db2.gz XFNRQNXWIWJSHI-UHFFFAOYSA-N 1 3 399.583 3.589 10 0 GHAEHO COc1c(C)cnc(CN2CCC([N@@H+](C)CCCCn3ccnc3C)CC2)c1C ZINC000091709236 882153411 /nfs/dbraw/zinc/15/34/11/882153411.db2.gz XFNRQNXWIWJSHI-UHFFFAOYSA-N 1 3 399.583 3.589 10 0 GHAEHO CN(C)CCN(C)C(=O)c1cccc(OC2CC[NH+](C[C@@H]3CC=CCC3)CC2)c1 ZINC000023145598 207269336 /nfs/dbraw/zinc/26/93/36/207269336.db2.gz AXFPIJOUTHHXAO-HXUWFJFHSA-N 1 3 399.579 3.520 10 0 GHAEHO Cc1c(C[NH2+]CCCNCCO)c2ccccc2n1Cc1ccccc1Cl ZINC000013733286 570783522 /nfs/dbraw/zinc/78/35/22/570783522.db2.gz HLIXVCHEYGDZAY-UHFFFAOYSA-N 1 3 385.939 3.713 10 0 GHAEHO CC(C)c1ccc(NC(=O)NC2CCN(C3CC[NH+](C)CC3)CC2)cc1F ZINC000186774202 883711485 /nfs/dbraw/zinc/71/14/85/883711485.db2.gz KMGBKTYICNXMSX-UHFFFAOYSA-N 1 3 376.520 3.629 10 0 GHAEHO C[NH+]1CCC(N2CCC(NC(=O)N[C@H](c3cccs3)C(C)(C)C)CC2)CC1 ZINC000051777871 887783328 /nfs/dbraw/zinc/78/33/28/887783328.db2.gz ISMPQIYONWAVCQ-LJQANCHMSA-N 1 3 392.613 3.693 10 0 GHAEHO Cc1cccc(CN[C@@H]2CC3(CC[NH+](CCN(C)C)CC3)c3ccccc32)n1 ZINC000096078987 208261788 /nfs/dbraw/zinc/26/17/88/208261788.db2.gz PRTIARYEBBIXMH-HSZRJFAPSA-N 1 3 378.564 3.520 10 0 GHAEHO Cc1cccc(CN[C@@H]2CC3(CCN(CC[NH+](C)C)CC3)c3ccccc32)n1 ZINC000096078987 208261795 /nfs/dbraw/zinc/26/17/95/208261795.db2.gz PRTIARYEBBIXMH-HSZRJFAPSA-N 1 3 378.564 3.520 10 0 GHAEHO CC(C)CC(=O)N1CCC([NH2+][C@@H]2CC[C@@H]3CN(Cc4ccccc4)C[C@@H]23)CC1 ZINC000248420204 891434030 /nfs/dbraw/zinc/43/40/30/891434030.db2.gz WJHJQFQHUFFQLB-YMPZKCBVSA-N 1 3 383.580 3.524 10 0 GHAEHO Cc1cc([C@H](C)[NH2+]C2CCN(C[C@@H]3CCOC3)CC2)ccc1Br ZINC000180576732 883081431 /nfs/dbraw/zinc/08/14/31/883081431.db2.gz LVRMIWXYVZEAGO-HOTGVXAUSA-N 1 3 381.358 3.909 10 0 GHAEHO CC(C)C(=O)N1CCC([NH2+][C@@H]2CCC[C@H]3CN(Cc4ccccc4)C[C@H]32)CC1 ZINC000248391866 891422554 /nfs/dbraw/zinc/42/25/54/891422554.db2.gz CLSUCGLIDVPAIT-MDNUFGMLSA-N 1 3 383.580 3.524 10 0 GHAEHO OC1(c2cccnc2)CCC([NH2+][C@@H]2CC[C@H]3CN(Cc4ccccc4)C[C@@H]32)CC1 ZINC000248652844 891451568 /nfs/dbraw/zinc/45/15/68/891451568.db2.gz YLGYMIRPMFTOJT-ZFWLDESHSA-N 1 3 391.559 3.712 10 0 GHAEHO CC(C)N1CCN(CCC[N@@H+]2CCC[C@@H](c3nc(-c4ccccc4)c[nH]3)C2)CC1 ZINC000192768835 884297281 /nfs/dbraw/zinc/29/72/81/884297281.db2.gz PITLNVQCMFZGGC-JOCHJYFZSA-N 1 3 395.595 3.672 10 0 GHAEHO CC(C)N1CCN(CCC[N@H+]2CCC[C@@H](c3nc(-c4ccccc4)c[nH]3)C2)CC1 ZINC000192768835 884297298 /nfs/dbraw/zinc/29/72/98/884297298.db2.gz PITLNVQCMFZGGC-JOCHJYFZSA-N 1 3 395.595 3.672 10 0 GHAEHO Cc1n[nH]c(C)c1[C@@H]1CCCN1C/C=C/C[N@@H+]1CCC[C@H]1c1c(C)n[nH]c1C ZINC000245577232 888988181 /nfs/dbraw/zinc/98/81/81/888988181.db2.gz FMBBUPSNPHZVCD-KJBZUCPPSA-N 1 3 382.556 3.897 10 0 GHAEHO Cc1n[nH]c(C)c1[C@@H]1CCCN1C/C=C/C[N@H+]1CCC[C@H]1c1c(C)n[nH]c1C ZINC000245577232 888988188 /nfs/dbraw/zinc/98/81/88/888988188.db2.gz FMBBUPSNPHZVCD-KJBZUCPPSA-N 1 3 382.556 3.897 10 0 GHAEHO CCN(CC)Cc1cc([C@H](C)[NH2+]C2CCN(c3ncccn3)CC2)ccc1OC ZINC000182431014 883203136 /nfs/dbraw/zinc/20/31/36/883203136.db2.gz NVKSSIQMQYUXSF-SFHVURJKSA-N 1 3 397.567 3.647 10 0 GHAEHO C[NH+]1CCC(N2CCC(NC(=O)N[C@@H](c3cccs3)C(C)(C)C)CC2)CC1 ZINC000051777872 887782987 /nfs/dbraw/zinc/78/29/87/887782987.db2.gz ISMPQIYONWAVCQ-IBGZPJMESA-N 1 3 392.613 3.693 10 0 GHAEHO OCCNCCC[NH2+]Cc1ccc(OCc2ccc(Cl)cc2Cl)cc1 ZINC000013732776 210086359 /nfs/dbraw/zinc/08/63/59/210086359.db2.gz AVFMKHDGBVTTSU-UHFFFAOYSA-N 1 3 383.319 3.634 10 0 GHAEHO C[C@H](CC(=O)Nc1cccnc1Cl)NC1CC[NH+](CC2CCCC2)CC1 ZINC000178157970 882890439 /nfs/dbraw/zinc/89/04/39/882890439.db2.gz GCMOAAXULGTEKG-OAHLLOKOSA-N 1 3 378.948 3.696 10 0 GHAEHO OC1(c2cccnc2)CCC([NH2+][C@@H]2CC[C@@H]3CN(Cc4ccccc4)C[C@@H]23)CC1 ZINC000248652837 891451673 /nfs/dbraw/zinc/45/16/73/891451673.db2.gz YLGYMIRPMFTOJT-ICEPHTHUSA-N 1 3 391.559 3.712 10 0 GHAEHO Cc1c([C@H](C)[NH2+]C[C@H]2CCN(Cc3ccccc3)C2)cnn1-c1ccccn1 ZINC000195136390 888650544 /nfs/dbraw/zinc/65/05/44/888650544.db2.gz NAKHPVYBRLJKLE-GHTZIAJQSA-N 1 3 375.520 3.748 10 0 GHAEHO CCn1cc(CN(C)CC2CC[NH+](CCc3ccccc3OC)CC2)c(C)n1 ZINC000012197799 570623477 /nfs/dbraw/zinc/62/34/77/570623477.db2.gz DTMBIGPBDZZDIO-UHFFFAOYSA-N 1 3 384.568 3.607 10 0 GHAEHO Cc1cc([C@@H](C)[NH2+]C2CCN(C[C@H]3CCOC3)CC2)ccc1Br ZINC000180576753 883081292 /nfs/dbraw/zinc/08/12/92/883081292.db2.gz LVRMIWXYVZEAGO-HZPDHXFCSA-N 1 3 381.358 3.909 10 0 GHAEHO CC[C@@H](C)CNC(=O)C1CCN(C2CC[NH+](CCCc3ccccc3)CC2)CC1 ZINC000015062187 210146390 /nfs/dbraw/zinc/14/63/90/210146390.db2.gz OOGSRDRSXCMINF-OAQYLSRUSA-N 1 3 399.623 3.958 10 0 GHAEHO CC(C)C(=O)N1CCC([NH2+][C@@H]2CCC[C@@H]3CN(Cc4ccccc4)C[C@H]32)CC1 ZINC000248391868 891422384 /nfs/dbraw/zinc/42/23/84/891422384.db2.gz CLSUCGLIDVPAIT-YMPZKCBVSA-N 1 3 383.580 3.524 10 0 GHAEHO CC(C)N1CCN(CCC[N@@H+]2CCC[C@H](c3nc(-c4ccccc4)c[nH]3)C2)CC1 ZINC000192768813 884297122 /nfs/dbraw/zinc/29/71/22/884297122.db2.gz PITLNVQCMFZGGC-QFIPXVFZSA-N 1 3 395.595 3.672 10 0 GHAEHO CC(C)N1CCN(CCC[N@H+]2CCC[C@H](c3nc(-c4ccccc4)c[nH]3)C2)CC1 ZINC000192768813 884297141 /nfs/dbraw/zinc/29/71/41/884297141.db2.gz PITLNVQCMFZGGC-QFIPXVFZSA-N 1 3 395.595 3.672 10 0 GHAEHO C[C@@H](CC(=O)Nc1cccnc1Cl)NC1CC[NH+](CC2CCCC2)CC1 ZINC000178157955 882890729 /nfs/dbraw/zinc/89/07/29/882890729.db2.gz GCMOAAXULGTEKG-HNNXBMFYSA-N 1 3 378.948 3.696 10 0 GHAEHO Cc1c([C@H](C)[NH2+]C[C@@H]2CCN(Cc3ccccc3)C2)cnn1-c1ccccn1 ZINC000195136372 888649687 /nfs/dbraw/zinc/64/96/87/888649687.db2.gz NAKHPVYBRLJKLE-RXVVDRJESA-N 1 3 375.520 3.748 10 0 GHAEHO CC1CC[NH+](C2CCC(N[C@H]3CCS(=O)(=O)c4ccccc43)CC2)CC1 ZINC000186297112 883637966 /nfs/dbraw/zinc/63/79/66/883637966.db2.gz RLUZYWWUCLHGIF-QLOJAFMTSA-N 1 3 376.566 3.538 10 0 GHAEHO O[C@@H]1CC[N@H+](Cc2ccccc2CN[C@@H]2CC3(CCC3)Oc3ccccc32)C1 ZINC000248443456 891436074 /nfs/dbraw/zinc/43/60/74/891436074.db2.gz LJUQEIOWUUPQSG-IFMALSPDSA-N 1 3 378.516 3.789 10 0 GHAEHO O[C@@H]1CC[N@@H+](Cc2ccccc2CN[C@@H]2CC3(CCC3)Oc3ccccc32)C1 ZINC000248443456 891436080 /nfs/dbraw/zinc/43/60/80/891436080.db2.gz LJUQEIOWUUPQSG-IFMALSPDSA-N 1 3 378.516 3.789 10 0 GHAEHO OC1(c2cccnc2)CCC([NH2+][C@@H]2CC[C@@H]3CN(Cc4ccccc4)C[C@H]23)CC1 ZINC000248652841 891452108 /nfs/dbraw/zinc/45/21/08/891452108.db2.gz YLGYMIRPMFTOJT-WJPZDNIKSA-N 1 3 391.559 3.712 10 0 GHAEHO COCC[NH+]1CCC(CN(C/C(C)=C/c2ccco2)Cc2ccncc2)CC1 ZINC000012304235 221177207 /nfs/dbraw/zinc/17/72/07/221177207.db2.gz FABIOFQWKMEJSM-CAPFRKAQSA-N 1 3 383.536 3.939 10 0 GHAEHO Cc1cc([C@@H](C)[NH2+]C2CCN(C[C@@H]3CCOC3)CC2)ccc1Br ZINC000180576712 883081028 /nfs/dbraw/zinc/08/10/28/883081028.db2.gz LVRMIWXYVZEAGO-CVEARBPZSA-N 1 3 381.358 3.909 10 0 GHAEHO CC1CC[NH+](C2CCC(N[C@@H]3CCS(=O)(=O)c4ccccc43)CC2)CC1 ZINC000186297095 883637896 /nfs/dbraw/zinc/63/78/96/883637896.db2.gz RLUZYWWUCLHGIF-AFMYVXGZSA-N 1 3 376.566 3.538 10 0 GHAEHO