smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc([NH+]2CCC(N(C)C(=O)CC[C@H]3CCCO3)CC2)cc1 ZINC000079335666 454398894 /nfs/dbraw/zinc/39/88/94/454398894.db2.gz RZISWBNXFJPRLN-LJQANCHMSA-N 1 2 346.471 3.082 40 10 EGCBLO CCOc1cccc(C[NH2+][C@H](c2nnc(C)[nH]2)c2ccccc2)c1O ZINC000069168836 202271393 /nfs/dbraw/zinc/27/13/93/202271393.db2.gz IMJLYAXRMNVTBG-KRWDZBQOSA-N 1 2 338.411 3.097 40 10 EGCBLO COc1ccc([NH+]2CCC(NC(=O)[C@@H]3C[C@H]3c3ccco3)CC2)cc1 ZINC000078979580 454347962 /nfs/dbraw/zinc/34/79/62/454347962.db2.gz YPPNAQPTRVZBML-QZTJIDSGSA-N 1 2 340.423 3.177 40 10 EGCBLO O=C1/C(=C\c2ccccc2)SC(=S)N1CNc1cccc[nH+]1 ZINC000019118593 453654421 /nfs/dbraw/zinc/65/44/21/453654421.db2.gz GJCCEKOJZYXYHZ-JLHYYAGUSA-N 1 2 327.434 3.352 40 10 EGCBLO COc1ccc([NH+]2CCC(NC(=O)[C@H]3C[C@@H]3c3ccco3)CC2)cc1 ZINC000078979575 454347944 /nfs/dbraw/zinc/34/79/44/454347944.db2.gz YPPNAQPTRVZBML-ROUUACIJSA-N 1 2 340.423 3.177 40 10 EGCBLO Cc1nnc([C@H]([NH2+]Cc2cc(Cl)ccc2O)c2ccccc2)[nH]1 ZINC000069168772 215367236 /nfs/dbraw/zinc/36/72/36/215367236.db2.gz GUGMBOADANTIHY-MRXNPFEDSA-N 1 2 328.803 3.351 40 10 EGCBLO CCCCC[NH+]=C(C)C1=C([O-])N(c2ccccc2)[NH2+]C1=CC(=O)OC ZINC000017071682 453628997 /nfs/dbraw/zinc/62/89/97/453628997.db2.gz FHHGXDNKILAANF-JXAWBTAJSA-N 1 2 343.427 3.006 40 10 EGCBLO CC(C)(C)n1ncc2c1nc[nH+]c2NCc1ccc2cccnc2c1O ZINC000894257152 1306304564 /nfs/dbraw/zinc/30/45/64/1306304564.db2.gz NHPKRWWVPISHLK-UHFFFAOYSA-N 1 2 348.410 3.447 40 10 EGCBLO CNC(=O)c1cccc(C[NH2+]Cc2cc(Cl)cc(Cl)c2O)c1 ZINC000096402779 454322558 /nfs/dbraw/zinc/32/25/58/454322558.db2.gz GNEGGEVTFHOOBR-UHFFFAOYSA-N 1 2 339.222 3.348 40 10 EGCBLO C[C@@H]1CNc2[nH+]cnc(N3CC=C(c4c[nH]c5ncccc45)CC3)c2C1 ZINC000041124000 453957145 /nfs/dbraw/zinc/95/71/45/453957145.db2.gz FNRXYTRXAFNDOX-ZDUSSCGKSA-N 1 2 346.438 3.251 40 10 EGCBLO C[C@@H]1CNc2nc[nH+]c(N3CC=C(c4c[nH]c5ncccc45)CC3)c2C1 ZINC000041124000 453957150 /nfs/dbraw/zinc/95/71/50/453957150.db2.gz FNRXYTRXAFNDOX-ZDUSSCGKSA-N 1 2 346.438 3.251 40 10 EGCBLO COc1ccc([NH+]2CCC(NC(=O)[C@H]3C[C@H]3c3ccco3)CC2)cc1 ZINC000078979581 217163120 /nfs/dbraw/zinc/16/31/20/217163120.db2.gz YPPNAQPTRVZBML-MSOLQXFVSA-N 1 2 340.423 3.177 40 10 EGCBLO CC(C)c1[nH+]c2ccccc2n1C[C@H](O)COc1ccc(N)cc1 ZINC000013565512 453469428 /nfs/dbraw/zinc/46/94/28/453469428.db2.gz HCYHXGBAWQBQAY-HNNXBMFYSA-N 1 2 325.412 3.182 40 10 EGCBLO CCOc1cccc(C[NH2+][C@@H](c2nnc(C)[nH]2)c2ccccc2)c1O ZINC000069168837 215367579 /nfs/dbraw/zinc/36/75/79/215367579.db2.gz IMJLYAXRMNVTBG-QGZVFWFLSA-N 1 2 338.411 3.097 40 10 EGCBLO COc1ccc([C@@H]2Nc3cc(Cl)ccc3C3=[NH+]CCN32)c(O)c1 ZINC000072342085 257914034 /nfs/dbraw/zinc/91/40/34/257914034.db2.gz SWDBLYDCUWPEKD-QGZVFWFLSA-N 1 2 329.787 3.241 40 10 EGCBLO CC[N@H+](CCCNC(=O)c1cccc(F)c1)c1ccc(OC)cc1 ZINC000224959989 456070887 /nfs/dbraw/zinc/07/08/87/456070887.db2.gz NVNPRRVDINAHCC-UHFFFAOYSA-N 1 2 330.403 3.481 40 10 EGCBLO CC[N@@H+](CCCNC(=O)c1cccc(F)c1)c1ccc(OC)cc1 ZINC000224959989 456070890 /nfs/dbraw/zinc/07/08/90/456070890.db2.gz NVNPRRVDINAHCC-UHFFFAOYSA-N 1 2 330.403 3.481 40 10 EGCBLO C[C@H]1CNc2[nH+]cnc(N3CC=C(c4c[nH]c5ncccc45)CC3)c2C1 ZINC000041123998 453957359 /nfs/dbraw/zinc/95/73/59/453957359.db2.gz FNRXYTRXAFNDOX-CYBMUJFWSA-N 1 2 346.438 3.251 40 10 EGCBLO C[C@H]1CNc2nc[nH+]c(N3CC=C(c4c[nH]c5ncccc45)CC3)c2C1 ZINC000041123998 453957363 /nfs/dbraw/zinc/95/73/63/453957363.db2.gz FNRXYTRXAFNDOX-CYBMUJFWSA-N 1 2 346.438 3.251 40 10 EGCBLO O=C1/C(=C\c2cccc(F)c2)SC(=S)N1CNc1cccc[nH+]1 ZINC000018996453 453653309 /nfs/dbraw/zinc/65/33/09/453653309.db2.gz RYQKLSVLMBZIHJ-UKTHLTGXSA-N 1 2 345.424 3.492 40 10 EGCBLO Cc1nnc([C@@H]([NH2+]Cc2cc(Cl)ccc2O)c2ccccc2)[nH]1 ZINC000069168773 215367748 /nfs/dbraw/zinc/36/77/48/215367748.db2.gz GUGMBOADANTIHY-INIZCTEOSA-N 1 2 328.803 3.351 40 10 EGCBLO COc1ccc([NH+]2CCC(N(C)C(=O)c3occc3C)CC2)cc1 ZINC000079335664 217210429 /nfs/dbraw/zinc/21/04/29/217210429.db2.gz FCTXSZBYKCAOTB-UHFFFAOYSA-N 1 2 328.412 3.338 40 10 EGCBLO Nc1ccc(OCc2[nH+]c(N)nc(N)c2-c2ccc(Cl)cc2)cc1 ZINC000013283469 453454988 /nfs/dbraw/zinc/45/49/88/453454988.db2.gz IFJTZDLIBOFWRK-UHFFFAOYSA-N 1 2 341.802 3.123 40 10 EGCBLO C[NH+]1CCN(C2=NC(=O)/C(=C/c3ccc(C(C)(C)C)cc3)S2)CC1 ZINC000000306540 452558493 /nfs/dbraw/zinc/55/84/93/452558493.db2.gz KLTPZWVHSBTYCU-SSZFMOIBSA-N 1 2 343.496 3.202 40 10 EGCBLO CN(Cc1ccccc1O)C(=O)Nc1cccc(-c2[nH+]ccn2C)c1 ZINC000077445850 202393072 /nfs/dbraw/zinc/39/30/72/202393072.db2.gz GIZVRCQVOSVDSA-UHFFFAOYSA-N 1 2 336.395 3.457 40 10 EGCBLO COc1ccc([NH+]2CCC(NC(=O)[C@@H]3C[C@@H]3c3ccco3)CC2)cc1 ZINC000078979572 454348439 /nfs/dbraw/zinc/34/84/39/454348439.db2.gz YPPNAQPTRVZBML-ZWKOTPCHSA-N 1 2 340.423 3.177 40 10 EGCBLO COc1ccc([C@H]2Nc3cc(Cl)ccc3C3=[NH+]CCN32)c(O)c1 ZINC000072342086 277430645 /nfs/dbraw/zinc/43/06/45/277430645.db2.gz SWDBLYDCUWPEKD-KRWDZBQOSA-N 1 2 329.787 3.241 40 10 EGCBLO CCN1CC[NH+]([C@H](c2ccccn2)c2ccc3cccnc3c2O)CC1 ZINC000020192747 212110235 /nfs/dbraw/zinc/11/02/35/212110235.db2.gz KLDOSYORDWQGFL-FQEVSTJZSA-N 1 2 348.450 3.062 40 10 EGCBLO CC[NH+]1CCN([C@H](c2ccccn2)c2ccc3cccnc3c2O)CC1 ZINC000020192747 212110239 /nfs/dbraw/zinc/11/02/39/212110239.db2.gz KLDOSYORDWQGFL-FQEVSTJZSA-N 1 2 348.450 3.062 40 10 EGCBLO CCN1CC[NH+]([C@@H](c2cccnc2)c2ccc3cccnc3c2O)CC1 ZINC000021486627 212226540 /nfs/dbraw/zinc/22/65/40/212226540.db2.gz HLJDMPCGMWBFHQ-FQEVSTJZSA-N 1 2 348.450 3.062 40 10 EGCBLO CC[NH+]1CCN([C@@H](c2cccnc2)c2ccc3cccnc3c2O)CC1 ZINC000021486627 212226543 /nfs/dbraw/zinc/22/65/43/212226543.db2.gz HLJDMPCGMWBFHQ-FQEVSTJZSA-N 1 2 348.450 3.062 40 10 EGCBLO CCN1CC[NH+]([C@@H](c2ccccn2)c2ccc3cccnc3c2O)CC1 ZINC000020192745 212110134 /nfs/dbraw/zinc/11/01/34/212110134.db2.gz KLDOSYORDWQGFL-HXUWFJFHSA-N 1 2 348.450 3.062 40 10 EGCBLO CC[NH+]1CCN([C@@H](c2ccccn2)c2ccc3cccnc3c2O)CC1 ZINC000020192745 212110137 /nfs/dbraw/zinc/11/01/37/212110137.db2.gz KLDOSYORDWQGFL-HXUWFJFHSA-N 1 2 348.450 3.062 40 10 EGCBLO CCCCOCc1cc(CN2CC[NH+](C)CC2)c(O)c2ncccc12 ZINC000019364705 212020997 /nfs/dbraw/zinc/02/09/97/212020997.db2.gz SOALJBSEAGNYKO-UHFFFAOYSA-N 1 2 343.471 3.005 40 10 EGCBLO COc1ccc([NH+]2CCC(N(C)C(=O)CC[C@@H]3CCCO3)CC2)cc1 ZINC000079335665 217210299 /nfs/dbraw/zinc/21/02/99/217210299.db2.gz RZISWBNXFJPRLN-IBGZPJMESA-N 1 2 346.471 3.082 40 10 EGCBLO CC(C)c1[nH+]c2ccccc2n1C[C@@H](O)COc1ccc(N)cc1 ZINC000013565511 453469512 /nfs/dbraw/zinc/46/95/12/453469512.db2.gz HCYHXGBAWQBQAY-OAHLLOKOSA-N 1 2 325.412 3.182 40 10 EGCBLO CC[NH+]1CCN([C@H](c2cccnc2)c2ccc3cccnc3c2O)CC1 ZINC000021486629 212225744 /nfs/dbraw/zinc/22/57/44/212225744.db2.gz HLJDMPCGMWBFHQ-HXUWFJFHSA-N 1 2 348.450 3.062 40 10 EGCBLO CCN1CC[NH+]([C@H](c2cccnc2)c2ccc3cccnc3c2O)CC1 ZINC000021486629 212225738 /nfs/dbraw/zinc/22/57/38/212225738.db2.gz HLJDMPCGMWBFHQ-HXUWFJFHSA-N 1 2 348.450 3.062 40 10 EGCBLO Oc1cc2c(cc1CN1CC[NH+](Cc3cccs3)CC1)CCC2 ZINC000022019079 212270805 /nfs/dbraw/zinc/27/08/05/212270805.db2.gz ORJAJXNDAMAPCU-UHFFFAOYSA-N 1 2 328.481 3.260 40 10 EGCBLO COc1ccc2c(c1O)C[N@H+]1CCc3cc(OC)c(OC)cc3[C@@H]1C2 ZINC000031997771 560089440 /nfs/dbraw/zinc/08/94/40/560089440.db2.gz DKBYSDUFSXFXMP-INIZCTEOSA-N 1 2 341.407 3.074 40 10 biogenic,in-vitro EGCBLO COc1ccc2c(c1O)C[N@@H+]1CCc3cc(OC)c(OC)cc3[C@@H]1C2 ZINC000031997771 560089441 /nfs/dbraw/zinc/08/94/41/560089441.db2.gz DKBYSDUFSXFXMP-INIZCTEOSA-N 1 2 341.407 3.074 40 10 biogenic,in-vitro EGCBLO