smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC[C@]12C=CC[N@@H+]3CC[C@@]4(c5ccc(O)cc5N(C)[C@H]4[C@@](O)(C(=O)OC)[C@@H]1O)[C@@H]32 ZINC000004096378 560194081 /nfs/dbraw/zinc/19/40/81/560194081.db2.gz MNCVVTFLNVITRD-RLFCDOPRSA-N 1 0 400.475 0.768 10 0 in-vitro HCAERO CC(C)C[C@H](NC(=O)[C@@H]([NH2+]C[C@@H](O)[C@H](O)CO)C(C)C)C(=O)Nc1ccccc1 ZINC000008076646 557772071 /nfs/dbraw/zinc/77/20/71/557772071.db2.gz PNQFKGZQIFWWOZ-MANSERQUSA-N 1 0 409.527 0.484 10 0 HCAERO O=C(C[C@H]1C(=O)NCCN1Cc1ccc2ccccc2c1)NCCN1CCOCC1 ZINC000011873101 559264800 /nfs/dbraw/zinc/26/48/00/559264800.db2.gz BREMGJRGSJBOFC-NRFANRHFSA-N 1 0 410.518 0.979 10 0 HCAERO O=C(C[C@@H]1C(=O)NCCN1Cc1ccc2ccccc2c1)NCCN1CCOCC1 ZINC000011873102 559264780 /nfs/dbraw/zinc/26/47/80/559264780.db2.gz BREMGJRGSJBOFC-OAQYLSRUSA-N 1 0 410.518 0.979 10 0 HCAERO CC(C)C[N@@H+]1CC[C@@H](N2CCOCC2)[C@@H](CCC(=O)NCCN2CCOCC2)C1 ZINC000012039959 558312632 /nfs/dbraw/zinc/31/26/32/558312632.db2.gz QWVVCAFEXCEPGS-LEWJYISDSA-N 1 0 410.603 0.894 10 0 HCAERO O=C(C[C@H]1C(=O)NCCN1Cc1cccnc1)N1CCC([NH+]2CCSCC2)CC1 ZINC000012200309 560891562 /nfs/dbraw/zinc/89/15/62/560891562.db2.gz UIILDMULAPYBCS-IBGZPJMESA-N 1 0 417.579 0.812 10 0 HCAERO O=C(C[C@@H]1C(=O)NCCN1Cc1cccnc1)N1CCC([NH+]2CCSCC2)CC1 ZINC000012200317 560891585 /nfs/dbraw/zinc/89/15/85/560891585.db2.gz UIILDMULAPYBCS-LJQANCHMSA-N 1 0 417.579 0.812 10 0 HCAERO C/C=C(/C)C(=O)O[C@@H]1CC[N@H+]2CC=C(COC(=O)[C@](O)([C@H](C)OC)C(C)(C)O)[C@@H]12 ZINC000015955442 291170987 /nfs/dbraw/zinc/17/09/87/291170987.db2.gz QHOZSLCIKHUPSU-DYPLZJDESA-N 1 0 411.495 0.959 10 0 HCAERO C/C=C(/C)C(=O)O[C@@H]1CC[N@H+]2CC=C(COC(=O)[C@](O)([C@@H](C)OC)C(C)(C)O)[C@@H]12 ZINC000015955443 291170947 /nfs/dbraw/zinc/17/09/47/291170947.db2.gz QHOZSLCIKHUPSU-AUCNRASCSA-N 1 0 411.495 0.959 10 0 HCAERO COc1cccc2c1cc1c(=O)n(CC(=O)NCCN3CC[NH+](C)CC3)nc(C)n12 ZINC000020384568 568603074 /nfs/dbraw/zinc/60/30/74/568603074.db2.gz HVKFDUKCGBYRKN-UHFFFAOYSA-N 1 0 412.494 0.330 10 0 HCAERO OC[C@@H]1O[C@H](C[NH2+]Cc2ccccn2)[C@H](N2CCN(c3ccc(F)cc3)CC2)[C@@H]1O ZINC000020465403 527600237 /nfs/dbraw/zinc/60/02/37/527600237.db2.gz FOHLPTPPTJSSGU-CLAROIROSA-N 1 0 416.497 0.622 10 0 HCAERO C[N@@H+]1[C@@H]2CCN(Cc3ncc[nH]3)[C@@H]2C(=O)NC[C@@H]1CCC(=O)NCc1ccco1 ZINC000022922583 291175973 /nfs/dbraw/zinc/17/59/73/291175973.db2.gz FLDKRFIBIJQFNI-GMBSWORKSA-N 1 0 400.483 0.472 10 0 biogenic HCAERO COCCNC(=O)[C@H]1O[C@H](CC[NH+]2CCN(Cc3ccccc3)CC2)CC[C@@H]1O ZINC000030878907 291178003 /nfs/dbraw/zinc/17/80/03/291178003.db2.gz CVGZIVLQXILUGL-ACRUOGEOSA-N 1 0 405.539 0.865 10 0 HCAERO CCOC(=S)S[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1[NH3+] ZINC000032107381 569357840 /nfs/dbraw/zinc/35/78/40/569357840.db2.gz DKOJXBHWKARVBK-KSTCHIGDSA-N 1 0 409.482 0.520 10 0 HCAERO CCOC(=S)S[C@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1[NH3+] ZINC000032107382 569357737 /nfs/dbraw/zinc/35/77/37/569357737.db2.gz DKOJXBHWKARVBK-DHGKCCLASA-N 1 0 409.482 0.520 10 0 HCAERO CCCn1nnc2cc(S(=O)(=O)N3CCC[C@@H]3C(=O)NCC[NH+](C)C)ccc21 ZINC000033262900 571309315 /nfs/dbraw/zinc/30/93/15/571309315.db2.gz GEJOEWMCMYIGSJ-QGZVFWFLSA-N 1 0 408.528 0.672 10 0 HCAERO CCCn1nnc2cc(S(=O)(=O)N3CCC[C@H]3C(=O)NCC[NH+](C)C)ccc21 ZINC000033262901 571309294 /nfs/dbraw/zinc/30/92/94/571309294.db2.gz GEJOEWMCMYIGSJ-KRWDZBQOSA-N 1 0 408.528 0.672 10 0 HCAERO O=C(CC[C@@H]1CNC(=O)[C@@H]2C[C@H]([NH2+]Cc3ccccc3)CN21)N1CCC(O)CC1 ZINC000035442323 291185878 /nfs/dbraw/zinc/18/58/78/291185878.db2.gz XDWJWUGEFARBCM-NSHGMRRFSA-N 1 0 400.523 0.481 10 0 biogenic HCAERO Cc1ccc(CN2CC[C@@H]3[C@H]2C(=O)NC[C@H](CCC(=O)N2CC[C@@H](O)C2)[N@@H+]3C)cc1 ZINC000035442593 291182151 /nfs/dbraw/zinc/18/21/51/291182151.db2.gz WJJSCFFHBOBARN-HIUFNZKISA-N 1 0 414.550 0.742 10 0 biogenic HCAERO COCCN(CCC(=O)N1CC[NH2+]CC1)S(=O)(=O)c1ccc(OC)c(Cl)c1 ZINC000045944488 523692194 /nfs/dbraw/zinc/69/21/94/523692194.db2.gz KDPYHZMCGGOWEJ-UHFFFAOYSA-N 1 0 419.931 0.808 10 0 HCAERO COCCN(CC(=O)N1CC[NH2+]CC1)S(=O)(=O)c1ccc(Br)cc1 ZINC000045974438 523647226 /nfs/dbraw/zinc/64/72/26/523647226.db2.gz NVJLQJWOPMODIH-UHFFFAOYSA-N 1 0 420.329 0.518 10 0 HCAERO CC[NH+](CC)CCN(CCS(=O)(=O)N1CCNCC1)C(=O)Cc1ccc(C)cc1 ZINC000046140824 558839716 /nfs/dbraw/zinc/83/97/16/558839716.db2.gz ORHLWBVXECZVEI-UHFFFAOYSA-N 1 0 424.611 0.943 10 0 HCAERO Cn1c2nc(Cc3ccccc3)n(C[C@H](O)C[NH+]3CCCCC3)c2c(=O)n(C)c1=O ZINC000048546336 569358646 /nfs/dbraw/zinc/35/86/46/569358646.db2.gz WOXXSWPXGUMPHN-QGZVFWFLSA-N 1 0 411.506 0.871 10 0 HCAERO Cn1c2nc(Cc3ccccc3)n(C[C@@H](O)C[NH+]3CCCCC3)c2c(=O)n(C)c1=O ZINC000048546338 569358708 /nfs/dbraw/zinc/35/87/08/569358708.db2.gz WOXXSWPXGUMPHN-KRWDZBQOSA-N 1 0 411.506 0.871 10 0 HCAERO CCOC(=O)C1CCN(C(=O)c2cnn3c2n(CC)c2c(c3=O)C[NH2+]CC2)CC1 ZINC000064966212 569137380 /nfs/dbraw/zinc/13/73/80/569137380.db2.gz ONUJANWUEFKXIX-UHFFFAOYSA-N 1 0 401.467 0.577 10 0 HCAERO C[NH+](C)CCNC(=O)Cn1ncc2c1ncnc2N1CCN(c2ccccn2)CC1 ZINC000065295682 569218821 /nfs/dbraw/zinc/21/88/21/569218821.db2.gz YRBSQCOJVXGCFY-UHFFFAOYSA-N 1 0 409.498 0.226 10 0 HCAERO O=C([C@H]1O[C@H](CCN2CC[NH2+]CC2)CC[C@@H]1O)N1CCN(c2ccc(F)cc2)CC1 ZINC000067870586 291185411 /nfs/dbraw/zinc/18/54/11/291185411.db2.gz PFAXKSMKELZXJS-ACRUOGEOSA-N 1 0 420.529 0.678 10 0 HCAERO CC(C)C[C@H](NC(=O)[C@@H]([NH2+]C[C@H](O)[C@H](O)CO)C(C)C)C(=O)Nc1ccccc1 ZINC000071788326 558911951 /nfs/dbraw/zinc/91/19/51/558911951.db2.gz PNQFKGZQIFWWOZ-OKYOBFRVSA-N 1 0 409.527 0.484 10 0 HCAERO CC(C)C[C@H](NC(=O)[C@@H]([NH2+]C[C@H](O)[C@@H](O)CO)C(C)C)C(=O)Nc1ccccc1 ZINC000071788327 558911945 /nfs/dbraw/zinc/91/19/45/558911945.db2.gz PNQFKGZQIFWWOZ-VJANTYMQSA-N 1 0 409.527 0.484 10 0 HCAERO CC(C)C[C@H](NC(=O)[C@@H]([NH2+]C[C@@H](O)[C@@H](O)CO)C(C)C)C(=O)Nc1ccccc1 ZINC000071788328 558911980 /nfs/dbraw/zinc/91/19/80/558911980.db2.gz PNQFKGZQIFWWOZ-RDGPPVDQSA-N 1 0 409.527 0.484 10 0 HCAERO [NH3+]CCN1C(=O)CO[C@H](c2ccc(NS(=O)(=O)c3ccccc3)cc2)[C@H]1CO ZINC000072321359 560076537 /nfs/dbraw/zinc/07/65/37/560076537.db2.gz VHOQBNVCTBXXJT-IEBWSBKVSA-N 1 0 405.476 0.707 10 0 biogenic HCAERO CCC[C@@H]1C[C@@H](C(=O)N[C@H]([C@H](C)Cl)[C@@H]2O[C@@H](SC)[C@H](O)[C@@H](O)[C@H]2O)[N@H+](C)C1 ZINC000101166817 569352555 /nfs/dbraw/zinc/35/25/55/569352555.db2.gz KDLRVYVGXIQJDK-RGZUKHEUSA-N 1 0 424.991 0.390 10 0 HCAERO Cn1cc(C[NH2+]C[C@]2(COc3ccc(S(C)(=O)=O)cc3)C[C@@H](O)[C@@H](O)C2)cn1 ZINC000107430521 291182499 /nfs/dbraw/zinc/18/24/99/291182499.db2.gz KESRRTHFSWIYCD-BWTSREIZSA-N 1 0 409.508 0.494 10 0 biogenic HCAERO CCC[C@@H]1C[C@@H](C(=O)N[C@H]([C@H](C)Cl)[C@@H]2O[C@@H](SC)[C@@H](O)[C@@H](O)[C@H]2O)[N@H+](C)C1 ZINC000137084036 559290877 /nfs/dbraw/zinc/29/08/77/559290877.db2.gz KDLRVYVGXIQJDK-YFQSXAKXSA-N 1 0 424.991 0.390 10 0 HCAERO CC(=O)N1CCC([NH2+][C@@H]2C[C@H](Cn3cc(-c4cccnc4)nn3)[C@@H](O)[C@H]2O)CC1 ZINC000225500959 291172692 /nfs/dbraw/zinc/17/26/92/291172692.db2.gz NJEHPINCZCKPOF-QOJCHSLYSA-N 1 0 400.483 0.051 10 0 biogenic HCAERO C/C=C(/C)C(=O)O[C@@H]1CC[N@H+]2CC=C(COC(=O)[C@](O)([C@H](C)OC)C(C)(C)O)[C@H]12 ZINC000257521436 291170969 /nfs/dbraw/zinc/17/09/69/291170969.db2.gz QHOZSLCIKHUPSU-GYXVHIOLSA-N 1 0 411.495 0.959 10 0 HCAERO C[C@@]([NH3+])(Cn1cnc(I)c1I)C(N)=O ZINC000306532558 558861662 /nfs/dbraw/zinc/86/16/62/558861662.db2.gz GSXWSLFVBOSDQS-SSDOTTSWSA-N 1 0 419.992 0.295 10 0 HCAERO C[C@]([NH3+])(Cn1cnc(I)c1I)C(N)=O ZINC000306532559 558861637 /nfs/dbraw/zinc/86/16/37/558861637.db2.gz GSXWSLFVBOSDQS-ZETCQYMHSA-N 1 0 419.992 0.295 10 0 HCAERO CCn1nc(C)cc1C(=O)N1CCC[C@H](n2ncc(N3CC[NH+](C)CC3)cc2=O)C1 ZINC000328607370 569418833 /nfs/dbraw/zinc/41/88/33/569418833.db2.gz VYKUUTUXNCLFBN-KRWDZBQOSA-N 1 0 413.526 0.997 10 0 HCAERO CCn1nc(C)cc1C(=O)N1CCC[C@@H](n2ncc(N3CC[NH+](C)CC3)cc2=O)C1 ZINC000328607371 569418906 /nfs/dbraw/zinc/41/89/06/569418906.db2.gz VYKUUTUXNCLFBN-QGZVFWFLSA-N 1 0 413.526 0.997 10 0 HCAERO C[NH2+][C@@H](Cn1cnc(I)c1I)C(N)=O ZINC000379511313 568416865 /nfs/dbraw/zinc/41/68/65/568416865.db2.gz SBVYBXNNXJSTRB-BYPYZUCNSA-N 1 0 419.992 0.166 10 0 HCAERO C[NH2+][C@H](Cn1cnc(I)c1I)C(N)=O ZINC000379511319 568416863 /nfs/dbraw/zinc/41/68/63/568416863.db2.gz SBVYBXNNXJSTRB-SCSAIBSYSA-N 1 0 419.992 0.166 10 0 HCAERO NC(=O)[C@@H]([NH3+])CCn1cnc(I)c1I ZINC000388824138 568417419 /nfs/dbraw/zinc/41/74/19/568417419.db2.gz SJAFWPKVWUGDBD-BYPYZUCNSA-N 1 0 419.992 0.295 10 0 HCAERO NC(=O)[C@H]([NH3+])CCn1cnc(I)c1I ZINC000388824139 568417476 /nfs/dbraw/zinc/41/74/76/568417476.db2.gz SJAFWPKVWUGDBD-SCSAIBSYSA-N 1 0 419.992 0.295 10 0 HCAERO