smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COCC(=O)N1CCc2nc[nH]c2C12CC[NH+](Cc1ccc(CC[NH3+])cc1)CC2 ZINC000095518142 205484520 /nfs/dbraw/zinc/48/45/20/205484520.db2.gz FDMDRCRQILJMNP-UHFFFAOYSA-N 2 1 397.523 1.433 10 0 GDAEMP Cc1nn(-c2ccc(Br)cc2)c(C)c1C[NH2+]C[C@H]1C[NH2+]C[C@@H]1O ZINC000263236929 531141375 /nfs/dbraw/zinc/14/13/75/531141375.db2.gz ODMHLWXLNYDTSN-GUYCJALGSA-N 2 1 379.302 1.922 10 0 GDAEMP COc1ccc(CNC(=O)C2([NH3+])CCN(c3[nH+]cnc4[nH]ccc43)CC2)cc1 ZINC000089223214 136175494 /nfs/dbraw/zinc/17/54/94/136175494.db2.gz LPMCPBIXZFSNEY-UHFFFAOYSA-N 2 1 380.452 1.581 10 0 GDAEMP CC[N@H+]1CCC[C@@H]1CN(CCC(=O)N1CC[NH2+]CC1)C(=O)c1cccc(C)c1 ZINC000045966765 205099801 /nfs/dbraw/zinc/09/98/01/205099801.db2.gz YPQMEOWSJQMOFR-HXUWFJFHSA-N 2 1 386.540 1.743 10 0 GDAEMP CC[N@H+]1CC[C@H]([NH2+]C[C@@H]2CC(=O)N(CCOC)[C@H]2c2cnn(C)c2C)[C@@H](C)C1 ZINC000252537316 209037652 /nfs/dbraw/zinc/03/76/52/209037652.db2.gz KYFPYKHWSYQFMN-WRGRXTPVSA-N 2 1 391.560 1.584 10 0 GDAEMP C[N@@H+](Cc1ccccc1)C[C@H](O)COc1ccc(C[NH+]2CCNC(=O)CC2)cc1 ZINC000020638002 207209473 /nfs/dbraw/zinc/20/94/73/207209473.db2.gz NUJSDGPIWPDAHD-NRFANRHFSA-N 2 1 397.519 1.880 10 0 GDAEMP C[N@H+](Cc1ccccc1)C[C@H](O)COc1ccc(C[NH+]2CCNC(=O)CC2)cc1 ZINC000020638002 207209478 /nfs/dbraw/zinc/20/94/78/207209478.db2.gz NUJSDGPIWPDAHD-NRFANRHFSA-N 2 1 397.519 1.880 10 0 GDAEMP C[NH+](Cc1ccccc1)C[C@H](O)COc1ccc(C[N@@H+]2CCNC(=O)CC2)cc1 ZINC000020638002 207209481 /nfs/dbraw/zinc/20/94/81/207209481.db2.gz NUJSDGPIWPDAHD-NRFANRHFSA-N 2 1 397.519 1.880 10 0 GDAEMP C[NH+](Cc1ccccc1)C[C@H](O)COc1ccc(C[N@H+]2CCNC(=O)CC2)cc1 ZINC000020638002 207209484 /nfs/dbraw/zinc/20/94/84/207209484.db2.gz NUJSDGPIWPDAHD-NRFANRHFSA-N 2 1 397.519 1.880 10 0 GDAEMP C[N@@H+]1CC=C(c2noc(CCC(=O)NCC[NH+]3CCc4ccccc4C3)n2)CC1 ZINC000033069159 570776597 /nfs/dbraw/zinc/77/65/97/570776597.db2.gz ABUUMQVPXRZDNM-UHFFFAOYSA-N 2 1 395.507 1.896 10 0 GDAEMP C[NH+]1CC=C(c2noc(CCC(=O)NCC[N@@H+]3CCc4ccccc4C3)n2)CC1 ZINC000033069159 570776598 /nfs/dbraw/zinc/77/65/98/570776598.db2.gz ABUUMQVPXRZDNM-UHFFFAOYSA-N 2 1 395.507 1.896 10 0 GDAEMP C[NH+]1CC=C(c2noc(CCC(=O)NCC[N@H+]3CCc4ccccc4C3)n2)CC1 ZINC000033069159 570776599 /nfs/dbraw/zinc/77/65/99/570776599.db2.gz ABUUMQVPXRZDNM-UHFFFAOYSA-N 2 1 395.507 1.896 10 0 GDAEMP CC[C@@H](O)C1C(N2CCN(C)CC2)=Nc2ccccc2N=C1N1CC[NH+](C)CC1 ZINC000100223942 208374944 /nfs/dbraw/zinc/37/49/44/208374944.db2.gz ZLNGQSKTNZESHB-LJQANCHMSA-N 2 1 398.555 1.642 10 0 GDAEMP CC[C@@H](O)C1C(N2CC[NH+](C)CC2)=Nc2ccccc2N=C1N1CC[NH+](C)CC1 ZINC000100223942 208374948 /nfs/dbraw/zinc/37/49/48/208374948.db2.gz ZLNGQSKTNZESHB-LJQANCHMSA-N 2 1 398.555 1.642 10 0 GDAEMP CC[N@H+]1CC[C@@H]([NH2+]C[C@@H]2CC(=O)N(CCOC)[C@H]2c2cnn(C)c2C)[C@H](C)C1 ZINC000252537315 209037419 /nfs/dbraw/zinc/03/74/19/209037419.db2.gz KYFPYKHWSYQFMN-UKHYVGRKSA-N 2 1 391.560 1.584 10 0 GDAEMP CC(C)[N@@H+]1CCNC(=O)[C@@H]1CC(=O)N(C)Cc1ccccc1C[NH+]1CCCC1 ZINC000072152975 570873901 /nfs/dbraw/zinc/87/39/01/570873901.db2.gz RFFDFMRABSBTLS-FQEVSTJZSA-N 2 1 386.540 1.840 10 0 GDAEMP CC(C)[N@H+]1CCNC(=O)[C@@H]1CC(=O)N(C)Cc1ccccc1C[NH+]1CCCC1 ZINC000072152975 570873904 /nfs/dbraw/zinc/87/39/04/570873904.db2.gz RFFDFMRABSBTLS-FQEVSTJZSA-N 2 1 386.540 1.840 10 0 GDAEMP CC[N@H+]1CCC[C@H]1CN(CCC(=O)N1CC[NH2+]CC1)C(=O)c1cccc(C)c1 ZINC000045966768 570649990 /nfs/dbraw/zinc/64/99/90/570649990.db2.gz YPQMEOWSJQMOFR-FQEVSTJZSA-N 2 1 386.540 1.743 10 0 GDAEMP Cc1cccc(C(=O)N(CC[N@@H+]2CCCC[C@@H]2C)CC(=O)N2CC[NH2+]CC2)c1 ZINC000033032726 570670096 /nfs/dbraw/zinc/67/00/96/570670096.db2.gz GKOCAURQBQTEIH-IBGZPJMESA-N 2 1 386.540 1.743 10 0 GDAEMP COc1cc(C[NH2+]C[C@H]2C[NH2+]C[C@H]2O)cc(Br)c1OC(F)F ZINC000262080182 531107511 /nfs/dbraw/zinc/10/75/11/531107511.db2.gz FAPIFNAUXQWWNW-GXSJLCMTSA-N 2 1 381.217 1.729 10 0 GDAEMP COc1cc(C[NH2+]C[C@@H]2C[NH2+]C[C@@H]2O)cc(Br)c1OC(F)F ZINC000262080185 531107528 /nfs/dbraw/zinc/10/75/28/531107528.db2.gz FAPIFNAUXQWWNW-KOLCDFICSA-N 2 1 381.217 1.729 10 0 GDAEMP COc1cc(C[NH2+]C[C@H]2C[NH2+]C[C@@H]2O)cc(Br)c1OC(F)F ZINC000262080188 531107607 /nfs/dbraw/zinc/10/76/07/531107607.db2.gz FAPIFNAUXQWWNW-ONGXEEELSA-N 2 1 381.217 1.729 10 0 GDAEMP COc1cc(C[NH2+]CCC[NH2+]CCO)ccc1Oc1nnnn1-c1ccccc1 ZINC000013733333 210086093 /nfs/dbraw/zinc/08/60/93/210086093.db2.gz RYBQTCSIZRLSME-UHFFFAOYSA-N 2 1 398.467 1.525 10 0 GDAEMP O=C1CC2(CN1)CC[NH+](Cc1ccccc1OCCC[NH+]1CCOCC1)CC2 ZINC000077385781 211133243 /nfs/dbraw/zinc/13/32/43/211133243.db2.gz WDYYXTQSAPHCAV-UHFFFAOYSA-N 2 1 387.524 1.890 10 0 GDAEMP Cc1nn(-c2ccc(Br)cc2)c(C)c1C[NH2+]C[C@H]1C[NH2+]C[C@H]1O ZINC000263236931 531141323 /nfs/dbraw/zinc/14/13/23/531141323.db2.gz ODMHLWXLNYDTSN-SUMWQHHRSA-N 2 1 379.302 1.922 10 0 GDAEMP CC[N@H+]1CC[C@@H]([NH2+]C[C@@H]2CC(=O)N(CCOC)[C@H]2c2cnn(C)c2C)[C@@H](C)C1 ZINC000252537314 570991658 /nfs/dbraw/zinc/99/16/58/570991658.db2.gz KYFPYKHWSYQFMN-ICSUOEFDSA-N 2 1 391.560 1.584 10 0 GDAEMP C[N@@H+](Cc1ccccc1)C[C@@H](O)COc1ccc(C[NH+]2CCNC(=O)CC2)cc1 ZINC000020637998 210353114 /nfs/dbraw/zinc/35/31/14/210353114.db2.gz NUJSDGPIWPDAHD-OAQYLSRUSA-N 2 1 397.519 1.880 10 0 GDAEMP C[N@H+](Cc1ccccc1)C[C@@H](O)COc1ccc(C[NH+]2CCNC(=O)CC2)cc1 ZINC000020637998 210353119 /nfs/dbraw/zinc/35/31/19/210353119.db2.gz NUJSDGPIWPDAHD-OAQYLSRUSA-N 2 1 397.519 1.880 10 0 GDAEMP C[NH+](Cc1ccccc1)C[C@@H](O)COc1ccc(C[N@@H+]2CCNC(=O)CC2)cc1 ZINC000020637998 210353121 /nfs/dbraw/zinc/35/31/21/210353121.db2.gz NUJSDGPIWPDAHD-OAQYLSRUSA-N 2 1 397.519 1.880 10 0 GDAEMP C[NH+](Cc1ccccc1)C[C@@H](O)COc1ccc(C[N@H+]2CCNC(=O)CC2)cc1 ZINC000020637998 210353126 /nfs/dbraw/zinc/35/31/26/210353126.db2.gz NUJSDGPIWPDAHD-OAQYLSRUSA-N 2 1 397.519 1.880 10 0 GDAEMP CCCCC[C@@H](O)[C@@H](O)[C@@H]1C=CC[C@H]2CC(=O)NCCCC[NH2+]CCC[N@H+]21 ZINC000004098772 560196144 /nfs/dbraw/zinc/19/61/44/560196144.db2.gz KZZKPJBKEJKNAK-HUUJSLGLSA-N 2 1 381.561 1.567 10 0 in-vitro GDAEMP CC[N@H+]1CC[C@H]([NH2+]C[C@@H]2CC(=O)N(CCOC)[C@H]2c2cnn(C)c2C)[C@H](C)C1 ZINC000252537317 570991546 /nfs/dbraw/zinc/99/15/46/570991546.db2.gz KYFPYKHWSYQFMN-ZWVMGRIOSA-N 2 1 391.560 1.584 10 0 GDAEMP c1ccc2c(c1)CC(Nc1nc(Nc3cc[nH+]cc3)nc(N3CC[NH2+]CC3)n1)C2 ZINC000045291242 581092315 /nfs/dbraw/zinc/09/23/15/581092315.db2.gz IINABGAHVLQZSP-UHFFFAOYSA-N 2 1 388.479 1.999 10 0 GDAEMP O[C@H](COc1cccc(Br)c1)C[N@H+]1CC[C@H](CN2CCOCC2)C1 ZINC000172940861 530619809 /nfs/dbraw/zinc/61/98/09/530619809.db2.gz SGNKEWANDQARQN-WBVHZDCISA-N 2 1 399.329 1.843 10 0 GDAEMP CC(C)C[N@@H+]1CCNC(=O)[C@@H]1CC(=O)N1CCC(CC[NH+]2CCCC2)CC1 ZINC000012594326 221212574 /nfs/dbraw/zinc/21/25/74/221212574.db2.gz YCCQIZOVLUWNRR-IBGZPJMESA-N 2 1 378.561 1.557 10 0 GDAEMP CC(C)C[N@H+]1CCNC(=O)[C@@H]1CC(=O)N1CCC(CC[NH+]2CCCC2)CC1 ZINC000012594326 221212576 /nfs/dbraw/zinc/21/25/76/221212576.db2.gz YCCQIZOVLUWNRR-IBGZPJMESA-N 2 1 378.561 1.557 10 0 GDAEMP CC(C)C[N@@H+]1CCNC(=O)[C@H]1CC(=O)N1CCC(CC[NH+]2CCCC2)CC1 ZINC000012594332 221213496 /nfs/dbraw/zinc/21/34/96/221213496.db2.gz YCCQIZOVLUWNRR-LJQANCHMSA-N 2 1 378.561 1.557 10 0 GDAEMP CC(C)C[N@H+]1CCNC(=O)[C@H]1CC(=O)N1CCC(CC[NH+]2CCCC2)CC1 ZINC000012594332 221213498 /nfs/dbraw/zinc/21/34/98/221213498.db2.gz YCCQIZOVLUWNRR-LJQANCHMSA-N 2 1 378.561 1.557 10 0 GDAEMP CCn1ccnc1[C@H]1OCCC[C@@H]1[NH2+]Cc1cnc(N2CC[NH+](C)CC2)nc1 ZINC000190424058 570879209 /nfs/dbraw/zinc/87/92/09/570879209.db2.gz SXMROQLFNQXTAR-ROUUACIJSA-N 2 1 385.516 1.455 10 0 GDAEMP COc1cc(C[NH2+]C[C@@H]2C[NH2+]C[C@H]2O)cc(Br)c1OC(F)F ZINC000262080186 531107698 /nfs/dbraw/zinc/10/76/98/531107698.db2.gz FAPIFNAUXQWWNW-MWLCHTKSSA-N 2 1 381.217 1.729 10 0 GDAEMP Cc1nn(-c2ccc(Br)cc2)c(C)c1C[NH2+]C[C@@H]1C[NH2+]C[C@@H]1O ZINC000263236928 531140468 /nfs/dbraw/zinc/14/04/68/531140468.db2.gz ODMHLWXLNYDTSN-DYVFJYSZSA-N 2 1 379.302 1.922 10 0 GDAEMP COc1ccccc1C[NH2+]C[C@H]1O[C@H](Cc2cc(C[NH+](C)C)on2)CC[C@@H]1O ZINC000077262461 212134621 /nfs/dbraw/zinc/13/46/21/212134621.db2.gz AXGGZMJOYDMSNW-HFSMHLIXSA-N 2 1 389.496 1.986 10 0 GDAEMP Cc1ccccc1C[NH+]1CCC([NH+]2CCC(C(=O)N3CCNC(=O)C3)CC2)CC1 ZINC000014968486 221321757 /nfs/dbraw/zinc/32/17/57/221321757.db2.gz ZYUGPDKFCSVJIL-UHFFFAOYSA-N 2 1 398.551 1.630 10 0 GDAEMP O[C@@H](COc1cccc(Br)c1)C[N@H+]1CC[C@H](CN2CCOCC2)C1 ZINC000172940856 530619691 /nfs/dbraw/zinc/61/96/91/530619691.db2.gz SGNKEWANDQARQN-NVXWUHKLSA-N 2 1 399.329 1.843 10 0 GDAEMP CC(C)[N@@H+]1CCNC(=O)[C@H]1CC(=O)N(C)Cc1ccccc1C[NH+]1CCCC1 ZINC000072152976 222212087 /nfs/dbraw/zinc/21/20/87/222212087.db2.gz RFFDFMRABSBTLS-HXUWFJFHSA-N 2 1 386.540 1.840 10 0 GDAEMP CC(C)[N@H+]1CCNC(=O)[C@H]1CC(=O)N(C)Cc1ccccc1C[NH+]1CCCC1 ZINC000072152976 222212090 /nfs/dbraw/zinc/21/20/90/222212090.db2.gz RFFDFMRABSBTLS-HXUWFJFHSA-N 2 1 386.540 1.840 10 0 GDAEMP Cc1nn(-c2ccc(Br)cc2)c(C)c1C[NH2+]C[C@@H]1C[NH2+]C[C@H]1O ZINC000263236927 531140764 /nfs/dbraw/zinc/14/07/64/531140764.db2.gz ODMHLWXLNYDTSN-CXAGYDPISA-N 2 1 379.302 1.922 10 0 GDAEMP