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(NC(=O)[C@@H](CO)NC(N)=O)CC2)cc1 ZINC000765484720 583283384 /nfs/dbraw/zinc/28/33/84/583283384.db2.gz AMJIICSNJVSSIG-CQSZACIVSA-N 1 2 336.392 -0.191 20 10 EBCDLO CS(=O)(=O)N1CC[NH+](Cc2cc3c(cc2O)OC[C@H]3O)CC1 ZINC000768440623 583314660 /nfs/dbraw/zinc/31/46/60/583314660.db2.gz BCHGFHHEPUNBHR-CYBMUJFWSA-N 1 2 328.390 -0.105 20 10 EBCDLO COc1ccc(N2CC[NH+](CCNC(=O)c3nnn(C)n3)CC2)cc1 ZINC000878828903 584545183 /nfs/dbraw/zinc/54/51/83/584545183.db2.gz AAPQZZISIBZLMR-UHFFFAOYSA-N 1 2 345.407 -0.229 20 10 EBCDLO CC(=O)N1CC(=O)NC[C@]12CC[N@H+](Cc1cc(O)c(O)c(O)c1)C2 ZINC001233013880 812310788 /nfs/dbraw/zinc/31/07/88/812310788.db2.gz USKZJGJVDSLEDD-INIZCTEOSA-N 1 2 335.360 -0.274 20 10 EBCDLO CC(=O)N1CC(=O)NC[C@]12CC[N@@H+](Cc1cc(O)c(O)c(O)c1)C2 ZINC001233013880 812310799 /nfs/dbraw/zinc/31/07/99/812310799.db2.gz USKZJGJVDSLEDD-INIZCTEOSA-N 1 2 335.360 -0.274 20 10 EBCDLO CN(C)c1ccc(CNC(=O)C[N@@H+]2CCOC[C@@H]2CC(N)=O)cc1 ZINC000839617252 583189960 /nfs/dbraw/zinc/18/99/60/583189960.db2.gz ZTUMVNJZRWSOEA-HNNXBMFYSA-N 1 2 334.420 -0.055 20 10 EBCDLO CN(C)c1ccc(CNC(=O)C[N@H+]2CCOC[C@@H]2CC(N)=O)cc1 ZINC000839617252 583189963 /nfs/dbraw/zinc/18/99/63/583189963.db2.gz ZTUMVNJZRWSOEA-HNNXBMFYSA-N 1 2 334.420 -0.055 20 10 EBCDLO CN(C)c1ccc(CNC(=O)C[N@@H+]2CCOC[C@H]2CC(N)=O)cc1 ZINC000839617255 583189999 /nfs/dbraw/zinc/18/99/99/583189999.db2.gz ZTUMVNJZRWSOEA-OAHLLOKOSA-N 1 2 334.420 -0.055 20 10 EBCDLO CN(C)c1ccc(CNC(=O)C[N@H+]2CCOC[C@H]2CC(N)=O)cc1 ZINC000839617255 583190002 /nfs/dbraw/zinc/19/00/02/583190002.db2.gz ZTUMVNJZRWSOEA-OAHLLOKOSA-N 1 2 334.420 -0.055 20 10 EBCDLO COc1cc(C(=O)N[C@H]2COC3(C[NH+](CCO)C3)C2)cc(OC)n1 ZINC001053858795 736061014 /nfs/dbraw/zinc/06/10/14/736061014.db2.gz RJXZWNREBYHDOU-GFCCVEGCSA-N 1 2 337.376 -0.336 20 10 EBCDLO NC(=O)C[N@@H+]1CC[C@@H](NC(=O)c2ccc(N=NC(N)=O)cc2)[C@H](O)C1 ZINC001090839614 817789702 /nfs/dbraw/zinc/78/97/02/817789702.db2.gz PMJPCEQWVVCHIQ-VXGBXAGGSA-N 1 2 348.363 -0.501 20 10 EBCDLO NC(=O)C[N@H+]1CC[C@@H](NC(=O)c2ccc(N=NC(N)=O)cc2)[C@H](O)C1 ZINC001090839614 817789705 /nfs/dbraw/zinc/78/97/05/817789705.db2.gz PMJPCEQWVVCHIQ-VXGBXAGGSA-N 1 2 348.363 -0.501 20 10 EBCDLO COc1ccc([NH+]2CCC(NC(=O)[C@H](CO)NC(N)=O)CC2)cc1 ZINC000765484718 583283346 /nfs/dbraw/zinc/28/33/46/583283346.db2.gz AMJIICSNJVSSIG-AWEZNQCLSA-N 1 2 336.392 -0.191 20 10 EBCDLO CN(C)c1ccc(CN(C)C(=O)C[N@H+](C)CCS(N)(=O)=O)cc1 ZINC000880080730 584561323 /nfs/dbraw/zinc/56/13/23/584561323.db2.gz BVBQDQBNAWWPLG-UHFFFAOYSA-N 1 2 342.465 -0.069 20 10 EBCDLO CN(C)c1ccc(CN(C)C(=O)C[N@@H+](C)CCS(N)(=O)=O)cc1 ZINC000880080730 584561324 /nfs/dbraw/zinc/56/13/24/584561324.db2.gz BVBQDQBNAWWPLG-UHFFFAOYSA-N 1 2 342.465 -0.069 20 10 EBCDLO COc1cc(C(=O)N[C@@H]2CC[N@H+](CC(=O)N(C)C)C2)cc(OC)n1 ZINC001015104883 728079516 /nfs/dbraw/zinc/07/95/16/728079516.db2.gz UUVSHKROUKSFMO-GFCCVEGCSA-N 1 2 336.392 -0.009 20 10 EBCDLO COc1cc(C(=O)N[C@@H]2CC[N@@H+](CC(=O)N(C)C)C2)cc(OC)n1 ZINC001015104883 728079519 /nfs/dbraw/zinc/07/95/19/728079519.db2.gz UUVSHKROUKSFMO-GFCCVEGCSA-N 1 2 336.392 -0.009 20 10 EBCDLO NC(=O)C[N@@H+]1CC[C@H](NC(=O)c2ccc(N=NC(N)=O)cc2)[C@H](O)C1 ZINC001090839612 817789318 /nfs/dbraw/zinc/78/93/18/817789318.db2.gz PMJPCEQWVVCHIQ-NWDGAFQWSA-N 1 2 348.363 -0.501 20 10 EBCDLO NC(=O)C[N@H+]1CC[C@H](NC(=O)c2ccc(N=NC(N)=O)cc2)[C@H](O)C1 ZINC001090839612 817789326 /nfs/dbraw/zinc/78/93/26/817789326.db2.gz PMJPCEQWVVCHIQ-NWDGAFQWSA-N 1 2 348.363 -0.501 20 10 EBCDLO COC(=O)[C@H]1C[N@H+](C)CCN1C(=O)CN1C(=O)CSC1=S ZINC001144850159 830169403 /nfs/dbraw/zinc/16/94/03/830169403.db2.gz OUUFUXBNIITJRO-MRVPVSSYSA-N 1 2 331.419 -0.838 20 10 EBCDLO COC(=O)[C@H]1C[N@@H+](C)CCN1C(=O)CN1C(=O)CSC1=S ZINC001144850159 830169404 /nfs/dbraw/zinc/16/94/04/830169404.db2.gz OUUFUXBNIITJRO-MRVPVSSYSA-N 1 2 331.419 -0.838 20 10 EBCDLO [NH3+]CCNC(=O)[C@@H]1CC(=O)c2oc(=O)c3cc(O)c(O)c(O)c3c21 ZINC001219870509 810888117 /nfs/dbraw/zinc/88/81/17/810888117.db2.gz HMDUFZXITYVZPQ-RXMQYKEDSA-N 1 2 334.284 -0.345 20 10 EBCDLO CN(C)C(=O)C[N@@H+]1CCC2(CN(C(=O)c3cc(O)[nH]c(=O)c3)C2)C1 ZINC001269917665 815636945 /nfs/dbraw/zinc/63/69/45/815636945.db2.gz MFRBQBKYJWOATM-UHFFFAOYSA-N 1 2 334.376 -0.271 20 10 EBCDLO CN(C)C(=O)C[N@H+]1CCC2(CN(C(=O)c3cc(O)[nH]c(=O)c3)C2)C1 ZINC001269917665 815636952 /nfs/dbraw/zinc/63/69/52/815636952.db2.gz MFRBQBKYJWOATM-UHFFFAOYSA-N 1 2 334.376 -0.271 20 10 EBCDLO CN(C)S(=O)(=O)N1CC2(C1)C[NH+](Cc1cc(O)c(O)cc1O)C2 ZINC001276517015 817416075 /nfs/dbraw/zinc/41/60/75/817416075.db2.gz ZHPYSVIKDBDARD-UHFFFAOYSA-N 1 2 343.405 -0.273 20 10 EBCDLO COc1ccc(-n2nnnc2C[NH2+]CCNC(=O)c2cn[nH]n2)cc1 ZINC001130746045 828926066 /nfs/dbraw/zinc/92/60/66/828926066.db2.gz YPBPHHNLSWQNRD-UHFFFAOYSA-N 1 2 343.351 -0.691 20 10 EBCDLO CCOC(=O)c1cnn2c1[nH]c(C[N@@H+]1CCNC(=O)CC1)cc2=O ZINC000065955034 379043775 /nfs/dbraw/zinc/04/37/75/379043775.db2.gz FWTXRVWAEBDDAS-UHFFFAOYSA-N 1 2 333.348 -0.067 20 10 EBCDLO CCOC(=O)c1cnn2c1[nH]c(C[N@H+]1CCNC(=O)CC1)cc2=O ZINC000065955034 379043786 /nfs/dbraw/zinc/04/37/86/379043786.db2.gz FWTXRVWAEBDDAS-UHFFFAOYSA-N 1 2 333.348 -0.067 20 10 EBCDLO CCOC(=O)c1cnn2c1[nH]c(C[N@@H+]1C[C@H](O)C[C@H]1C(N)=O)cc2=O ZINC000854112874 584235156 /nfs/dbraw/zinc/23/51/56/584235156.db2.gz BIXNGDKXXSEVIA-KOLCDFICSA-N 1 2 349.347 -0.968 20 10 EBCDLO CCOC(=O)c1cnn2c1[nH]c(C[N@H+]1C[C@H](O)C[C@H]1C(N)=O)cc2=O ZINC000854112874 584235158 /nfs/dbraw/zinc/23/51/58/584235158.db2.gz BIXNGDKXXSEVIA-KOLCDFICSA-N 1 2 349.347 -0.968 20 10 EBCDLO O=C1COC2(C[NH+](Cc3c(O)cc(O)cc3O)C2)CN1C1COC1 ZINC001273671932 816720422 /nfs/dbraw/zinc/72/04/22/816720422.db2.gz UXZBOFKZYHVSIV-UHFFFAOYSA-N 1 2 336.344 -0.385 20 10 EBCDLO NC(=O)C[N@@H+]1CCCN(c2cc3c(cc2[N+](=O)[O-])OCC(=O)N3)CC1 ZINC000365255159 378480072 /nfs/dbraw/zinc/48/00/72/378480072.db2.gz HRQDNHOCVZRYAZ-UHFFFAOYSA-N 1 2 349.347 -0.077 20 10 EBCDLO NC(=O)C[N@H+]1CCCN(c2cc3c(cc2[N+](=O)[O-])OCC(=O)N3)CC1 ZINC000365255159 378480076 /nfs/dbraw/zinc/48/00/76/378480076.db2.gz HRQDNHOCVZRYAZ-UHFFFAOYSA-N 1 2 349.347 -0.077 20 10 EBCDLO COc1cc(O)c(C[N@@H+]2CCN3C(=O)C(=O)NC[C@H]3C2)cc1OC ZINC000271756135 379544313 /nfs/dbraw/zinc/54/43/13/379544313.db2.gz CUYZMCLWHDROGR-NSHDSACASA-N 1 2 335.360 -0.448 20 10 EBCDLO COc1cc(O)c(C[N@H+]2CCN3C(=O)C(=O)NC[C@H]3C2)cc1OC ZINC000271756135 379544317 /nfs/dbraw/zinc/54/43/17/379544317.db2.gz CUYZMCLWHDROGR-NSHDSACASA-N 1 2 335.360 -0.448 20 10 EBCDLO COCC[NH+]1CCN(C(=O)C(=O)NCCc2ccc(N)cc2)CC1 ZINC000842242146 584061899 /nfs/dbraw/zinc/06/18/99/584061899.db2.gz OWPOCYAKPRHKEA-UHFFFAOYSA-N 1 2 334.420 -0.282 20 10 EBCDLO CC[C@H](C(N)=O)N1C(=O)COCC12C[NH+](Cc1cc(O)ccc1O)C2 ZINC001272385404 816416514 /nfs/dbraw/zinc/41/65/14/816416514.db2.gz AFNQVJUATJNBSC-CYBMUJFWSA-N 1 2 349.387 -0.225 20 10 EBCDLO O=C1COCC2(C[NH+](Cc3cc(O)c(O)cc3O)C2)N1C1COC1 ZINC001273843256 816785503 /nfs/dbraw/zinc/78/55/03/816785503.db2.gz PCZAUPKBIAHNAT-UHFFFAOYSA-N 1 2 336.344 -0.385 20 10 EBCDLO COC(=O)[C@H]1CC[N@H+](CC(=O)NCC(=O)c2ccc(O)c(O)c2)C1 ZINC001186117071 833389649 /nfs/dbraw/zinc/38/96/49/833389649.db2.gz UQDBFYMSHDEYFZ-NSHDSACASA-N 1 2 336.344 -0.108 20 10 EBCDLO COC(=O)[C@H]1CC[N@@H+](CC(=O)NCC(=O)c2ccc(O)c(O)c2)C1 ZINC001186117071 833389651 /nfs/dbraw/zinc/38/96/51/833389651.db2.gz UQDBFYMSHDEYFZ-NSHDSACASA-N 1 2 336.344 -0.108 20 10 EBCDLO CCC(=O)NC[C@H](CO)[NH2+]Cc1nnnn1-c1ccc(OC)cc1 ZINC001485963440 1126928471 /nfs/dbraw/zinc/92/84/71/1126928471.db2.gz BELFHQDKJHUPQJ-LLVKDONJSA-N 1 2 334.380 -0.352 20 10 EBCDLO COc1ccc(N2CC[NH+](CCNC(=O)[C@H]3COCCN3)CC2)cc1 ZINC000269288988 379358436 /nfs/dbraw/zinc/35/84/36/379358436.db2.gz JWLDQQYTBXORCD-QGZVFWFLSA-N 1 2 348.447 -0.078 20 10 EBCDLO CC[C@@H](C(N)=O)N1C(=O)COCC12C[NH+](Cc1cc(O)ccc1O)C2 ZINC001272385408 816416777 /nfs/dbraw/zinc/41/67/77/816416777.db2.gz AFNQVJUATJNBSC-ZDUSSCGKSA-N 1 2 349.387 -0.225 20 10 EBCDLO CS(=O)(=O)Nc1ccc(O)c(C(=O)N2CC[NH+](CCO)CC2)c1 ZINC000919811536 650305548 /nfs/dbraw/zinc/30/55/48/650305548.db2.gz YFIYNAZNNKEAMG-UHFFFAOYSA-N 1 2 343.405 -0.486 20 10 EBCDLO CCNC(=O)CN1C(=O)COCC12C[NH+](Cc1ccccc1O)C2 ZINC001272618694 816493256 /nfs/dbraw/zinc/49/32/56/816493256.db2.gz NGBFPWSXAGYDRM-UHFFFAOYSA-N 1 2 333.388 -0.059 20 10 EBCDLO NC(=O)C[N@@H+]1CC[C@H](NC(=O)c2ccc(N=NC(N)=O)cc2)[C@@H](O)C1 ZINC001090839613 817788934 /nfs/dbraw/zinc/78/89/34/817788934.db2.gz PMJPCEQWVVCHIQ-RYUDHWBXSA-N 1 2 348.363 -0.501 20 10 EBCDLO NC(=O)C[N@H+]1CC[C@H](NC(=O)c2ccc(N=NC(N)=O)cc2)[C@@H](O)C1 ZINC001090839613 817788941 /nfs/dbraw/zinc/78/89/41/817788941.db2.gz PMJPCEQWVVCHIQ-RYUDHWBXSA-N 1 2 348.363 -0.501 20 10 EBCDLO CCC(=O)NC[C@@H](CO)[NH2+]Cc1nnnn1-c1ccc(OC)cc1 ZINC001485963483 1126928078 /nfs/dbraw/zinc/92/80/78/1126928078.db2.gz BELFHQDKJHUPQJ-NSHDSACASA-N 1 2 334.380 -0.352 20 10 EBCDLO COc1ccc(N2CC[C@@H](NC(=O)CN3CC[NH2+]CC3=O)C2)cc1 ZINC000851639716 584196700 /nfs/dbraw/zinc/19/67/00/584196700.db2.gz KSGDKBAQJCOMSF-CYBMUJFWSA-N 1 2 332.404 -0.178 20 10 EBCDLO Nc1ccc(CCNC(=O)C(=O)N2CC[NH+]([C@@H]3CCOC3)CC2)cc1 ZINC000851687991 584198872 /nfs/dbraw/zinc/19/88/72/584198872.db2.gz NSRFMGUZVPYCSO-MRXNPFEDSA-N 1 2 346.431 -0.139 20 10 EBCDLO COc1cc(C(=O)N[C@@H]2CC[N@@H+]([C@H]3CCNC3=O)C2)cc(OC)n1 ZINC001015102771 728078657 /nfs/dbraw/zinc/07/86/57/728078657.db2.gz KVHGKQKHBRIQRU-NEPJUHHUSA-N 1 2 334.376 -0.209 20 10 EBCDLO COc1cc(C(=O)N[C@@H]2CC[N@H+]([C@H]3CCNC3=O)C2)cc(OC)n1 ZINC001015102771 728078661 /nfs/dbraw/zinc/07/86/61/728078661.db2.gz KVHGKQKHBRIQRU-NEPJUHHUSA-N 1 2 334.376 -0.209 20 10 EBCDLO CN(C)C(=O)C[N@@H+]1C[C@@H]2CCN(C(=O)c3cc(O)[nH]c(=O)c3)[C@@H]2C1 ZINC001269918273 815637783 /nfs/dbraw/zinc/63/77/83/815637783.db2.gz WOJZDPSKNCGAQV-CMPLNLGQSA-N 1 2 334.376 -0.273 20 10 EBCDLO CN(C)C(=O)C[N@H+]1C[C@@H]2CCN(C(=O)c3cc(O)[nH]c(=O)c3)[C@@H]2C1 ZINC001269918273 815637785 /nfs/dbraw/zinc/63/77/85/815637785.db2.gz WOJZDPSKNCGAQV-CMPLNLGQSA-N 1 2 334.376 -0.273 20 10 EBCDLO CN(Cc1ccc(N2CCOCC2)cc1)C(=O)CN1CC[NH2+]CC1=O ZINC000237220763 1126147803 /nfs/dbraw/zinc/14/78/03/1126147803.db2.gz LARHTMLOAWTTHD-UHFFFAOYSA-N 1 2 346.431 -0.087 20 10 EBCDLO C[C@@H]1C[N@H+](CC(=O)NCc2ccc(N(C)C)cc2)C[C@H](C(N)=O)O1 ZINC000122103384 376796022 /nfs/dbraw/zinc/79/60/22/376796022.db2.gz HSCMWZMOZFCFMX-IUODEOHRSA-N 1 2 334.420 -0.057 20 10 EBCDLO C[C@@H]1C[N@@H+](CC(=O)NCc2ccc(N(C)C)cc2)C[C@H](C(N)=O)O1 ZINC000122103384 376796030 /nfs/dbraw/zinc/79/60/30/376796030.db2.gz HSCMWZMOZFCFMX-IUODEOHRSA-N 1 2 334.420 -0.057 20 10 EBCDLO CS(=O)(=O)Nc1ccc(O)c(C(=O)NCC[NH+]2CCOCC2)c1 ZINC000299103953 525220618 /nfs/dbraw/zinc/22/06/18/525220618.db2.gz VKBJUBSQLDKHMN-UHFFFAOYSA-N 1 2 343.405 -0.174 20 10 EBCDLO C[N@@H+]1CCOC[C@@H]1CNC(=O)c1cc(NS(C)(=O)=O)ccc1O ZINC000862970944 584362944 /nfs/dbraw/zinc/36/29/44/584362944.db2.gz NHZQBFLEHNYRHF-NSHDSACASA-N 1 2 343.405 -0.176 20 10 EBCDLO 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