smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(=O)Nc1ccc(N=Cc2c(C)[n-]n(-c3ccccc3)c2=O)cc1 ZINC000018176480 453645989 /nfs/dbraw/zinc/64/59/89/453645989.db2.gz QVEQGXSILYWOOR-PDGQHHTCSA-N -1 3 334.379 3.364 40 10 EGCBHM [O-]c1c([C@H](c2cccs2)N2CCOCC2)ccc2cccnc21 ZINC000019790507 212067465 /nfs/dbraw/zinc/06/74/65/212067465.db2.gz CLIPMRZXGYNMOU-QGZVFWFLSA-N -1 3 326.421 3.424 40 10 EGCBHM CN(C)c1ccc([C@@H]2CC(c3ccccc3[O-])=Nc3ncnn32)cc1 ZINC000111927274 454878430 /nfs/dbraw/zinc/87/84/30/454878430.db2.gz PDJNYTSIKIXXPY-KRWDZBQOSA-N -1 3 333.395 3.106 40 10 EGCBHM O=C1c2ccccc2C(=O)c2c(O)c(Cc3ccccc3)cc([O-])c21 ZINC000005327881 452858124 /nfs/dbraw/zinc/85/81/24/452858124.db2.gz OFUVJHVCKUIANE-UHFFFAOYSA-N -1 3 330.339 3.464 40 10 EGCBHM CCN1C(=O)/C(=C\c2cc(Cl)c([O-])c(OC)c2)SC1=S ZINC000009256903 211060126 /nfs/dbraw/zinc/06/01/26/211060126.db2.gz CURBVPYXOFERRD-UXBLZVDNSA-N -1 3 329.830 3.275 40 10 EGCBHM [O-]c1c([C@@H](c2cccs2)N2CCOCC2)ccc2cccnc21 ZINC000019790508 296589853 /nfs/dbraw/zinc/58/98/53/296589853.db2.gz CLIPMRZXGYNMOU-KRWDZBQOSA-N -1 3 326.421 3.424 40 10 EGCBHM CCOc1ccc2ccccc2c1/C=C1\SC([N-]C(C)=O)=NC1=O ZINC000409025825 457592362 /nfs/dbraw/zinc/59/23/62/457592362.db2.gz XTRYYEXCERCSEO-YBEGLDIGSA-N -1 3 340.404 3.345 40 10 EGCBHM [O-]c1ccccc1CN1CCOC[C@H]1c1nc(-c2ccccc2)c[nH]1 ZINC000067898628 215246319 /nfs/dbraw/zinc/24/63/19/215246319.db2.gz UGMNLNFQLPIRRU-SFHVURJKSA-N -1 3 335.407 3.356 40 10 biogenic,in-vitro EGCBHM Cc1nnc([C@H](NCc2cc(Cl)ccc2[O-])c2ccccc2)[nH]1 ZINC000069168772 215367239 /nfs/dbraw/zinc/36/72/39/215367239.db2.gz GUGMBOADANTIHY-MRXNPFEDSA-N -1 3 328.803 3.351 40 10 EGCBHM COc1cc(/C=C2\C(=O)N(c3nc4ccccc4[n-]3)N=C2C)ccc1O ZINC000006265781 452928413 /nfs/dbraw/zinc/92/84/13/452928413.db2.gz NZHXHEIUGJLQGO-LCYFTJDESA-N -1 3 348.362 3.083 40 10 EGCBHM COc1ccc(S(=O)(=O)[N-]c2ccc(O)c3ccccc23)cc1 ZINC000000437394 452593010 /nfs/dbraw/zinc/59/30/10/452593010.db2.gz BUESECBBBYRGKQ-UHFFFAOYSA-N -1 3 329.377 3.355 40 10 aggregator EGCBHM Nc1ccc(Oc2cc([O-])c3c(c2N)C(=O)c2ccccc2C3=O)cc1 ZINC000004797357 274964804 /nfs/dbraw/zinc/96/48/04/274964804.db2.gz IAWPXSAICHAUBP-UHFFFAOYSA-N -1 3 346.342 3.124 40 10 EGCBHM [O-]c1ccccc1CNC1(Cc2cc(-c3ccccc3)on2)COC1 ZINC000072321930 216149895 /nfs/dbraw/zinc/14/98/95/216149895.db2.gz LWTYHORSFKGFEJ-UHFFFAOYSA-N -1 3 336.391 3.149 40 10 biogenic,in-vitro EGCBHM CCOC(=O)[C@@H]1CCCN(Cc2cc(Cl)c3cccnc3c2[O-])C1 ZINC000021673339 212238970 /nfs/dbraw/zinc/23/89/70/212238970.db2.gz FIPMGUDDBKBODJ-GFCCVEGCSA-N -1 3 348.830 3.369 40 10 EGCBHM O=C(N[C@@H](c1nccs1)c1ccccc1)c1cccc(O)c1[O-] ZINC000193021290 455736235 /nfs/dbraw/zinc/73/62/35/455736235.db2.gz ICTBGQLNPPCFNA-CQSZACIVSA-N -1 3 326.377 3.074 40 10 EGCBHM COC(=O)C=c1[n-]n(-c2ccccc2)c(=O)c1=Cc1cccs1 ZINC000101941138 219174220 /nfs/dbraw/zinc/17/42/20/219174220.db2.gz GYZPBSNCXCULGN-GXDHUFHOSA-N -1 3 326.377 3.097 40 10 EGCBHM CCOC(=O)[C@H]1CCCN(Cc2cc(Cl)c3cccnc3c2[O-])C1 ZINC000021673343 212238608 /nfs/dbraw/zinc/23/86/08/212238608.db2.gz FIPMGUDDBKBODJ-LBPRGKRZSA-N -1 3 348.830 3.369 40 10 EGCBHM CCOC(=O)C1CCN(Cc2cc(Cl)c3cccnc3c2[O-])CC1 ZINC000019680922 212053861 /nfs/dbraw/zinc/05/38/61/212053861.db2.gz YWEXHQWKIYEQNE-UHFFFAOYSA-N -1 3 348.830 3.369 40 10 EGCBHM CNC(=O)c1cccc(CNCc2cc(Cl)cc(Cl)c2[O-])c1 ZINC000096402779 454322562 /nfs/dbraw/zinc/32/25/62/454322562.db2.gz GNEGGEVTFHOOBR-UHFFFAOYSA-N -1 3 339.222 3.348 40 10 EGCBHM FC(F)(F)c1n[n-]c(-c2cccs2)c1N=NN1CCOCC1 ZINC000104119106 219348901 /nfs/dbraw/zinc/34/89/01/219348901.db2.gz GMVNHSNIFYDYST-HTXNQAPBSA-N -1 3 331.323 3.488 40 10 EGCBHM FC(F)(F)c1[n-]nc(-c2cccs2)c1N=NN1CCOCC1 ZINC000104119106 219348904 /nfs/dbraw/zinc/34/89/04/219348904.db2.gz GMVNHSNIFYDYST-HTXNQAPBSA-N -1 3 331.323 3.488 40 10 EGCBHM O=C(Oc1ccccc1)c1ccc2c(c1[O-])C(=O)c1ccccc1C2=O ZINC000004891437 210312918 /nfs/dbraw/zinc/31/29/18/210312918.db2.gz CZYBUEBKDCSDDZ-UHFFFAOYSA-N -1 3 344.322 3.387 40 10 EGCBHM COc1ccc([C@@H]2Nc3cc(Cl)ccc3C3=NCCN32)c([O-])c1 ZINC000072342085 257914035 /nfs/dbraw/zinc/91/40/35/257914035.db2.gz SWDBLYDCUWPEKD-QGZVFWFLSA-N -1 3 329.787 3.241 40 10 EGCBHM Cc1cc([N-]S(=O)(=O)c2ccc(Br)cc2)ccc1O ZINC000003075641 452742707 /nfs/dbraw/zinc/74/27/07/452742707.db2.gz BZHVYSIQIOTABY-UHFFFAOYSA-N -1 3 342.214 3.264 40 10 EGCBHM Cc1nnc([C@@H](NCc2cc(Cl)ccc2[O-])c2ccccc2)[nH]1 ZINC000069168773 215367750 /nfs/dbraw/zinc/36/77/50/215367750.db2.gz GUGMBOADANTIHY-INIZCTEOSA-N -1 3 328.803 3.351 40 10 EGCBHM Cc1nc2c(c(=O)[n-]1)CCN(Cc1ccc(N3CCCCC3)cc1)C2 ZINC000019576603 453657673 /nfs/dbraw/zinc/65/76/73/453657673.db2.gz HSDPKCDTQIMUAA-UHFFFAOYSA-N -1 3 338.455 3.039 40 10 EGCBHM CCOc1cc(-c2cc(-c3cccc(O)c3[O-])nn2C)ccc1O ZINC000257200127 244117932 /nfs/dbraw/zinc/11/79/32/244117932.db2.gz ACDBYLARRIGHTF-UHFFFAOYSA-N -1 3 326.352 3.270 40 10 EGCBHM [O-]c1ccc(Cl)cc1CN1CCC(O)(c2cccnc2F)CC1 ZINC000013265819 453456022 /nfs/dbraw/zinc/45/60/22/453456022.db2.gz ACKIHHONIOJIAF-UHFFFAOYSA-N -1 3 336.794 3.063 40 10 EGCBHM CCCOc1ccc(/C=C2\SC([N-]C(C)=O)=NC2=O)cc1Cl ZINC000409025688 457591904 /nfs/dbraw/zinc/59/19/04/457591904.db2.gz YOFMACBUFABCBS-JYRVWZFOSA-N -1 3 338.816 3.235 40 10 EGCBHM O=C(c1cccc(O)c1[O-])N1CCC(c2cccc(F)c2F)CC1 ZINC000225734354 456106171 /nfs/dbraw/zinc/10/61/71/456106171.db2.gz PDRFVYGNHKJZQV-UHFFFAOYSA-N -1 3 333.334 3.396 40 10 EGCBHM Cc1cn2c(nc(C)c2CN(C)C(=O)c2ccc(C)c(O)c2[O-])s1 ZINC000097236664 219003303 /nfs/dbraw/zinc/00/33/03/219003303.db2.gz UTZANFNBJWZVCW-UHFFFAOYSA-N -1 3 345.424 3.004 40 10 EGCBHM CC(=O)N[C@@H](c1ccc([N+](=O)[O-])cc1)c1ccc2cccnc2c1[O-] ZINC000000444659 452592196 /nfs/dbraw/zinc/59/21/96/452592196.db2.gz QVNNELNBDJBNFW-INIZCTEOSA-N -1 3 337.335 3.074 40 10 EGCBHM FC(F)(F)c1n[n-]c(-c2cccs2)c1N=NN1CCOCC1 ZINC000016932207 453624113 /nfs/dbraw/zinc/62/41/13/453624113.db2.gz GMVNHSNIFYDYST-ZPHPHTNESA-N -1 3 331.323 3.488 40 10 EGCBHM FC(F)(F)c1[n-]nc(-c2cccs2)c1N=NN1CCOCC1 ZINC000016932207 453624120 /nfs/dbraw/zinc/62/41/20/453624120.db2.gz GMVNHSNIFYDYST-ZPHPHTNESA-N -1 3 331.323 3.488 40 10 EGCBHM CC(C)c1cc2c(c(O)c1[O-])[C@@]13CCCC(C)(C)[C@@H]1[C@H](OC3=O)C2=O ZINC000034199333 212975870 /nfs/dbraw/zinc/97/58/70/212975870.db2.gz SWVDNEGGBBYXGS-UWVAXJGDSA-N -1 3 344.407 3.407 40 10 biogenic,in-vitro EGCBHM COc1ccc([C@H]2Nc3cc(Cl)ccc3C3=NCCN32)c([O-])c1 ZINC000072342086 277430647 /nfs/dbraw/zinc/43/06/47/277430647.db2.gz SWDBLYDCUWPEKD-KRWDZBQOSA-N -1 3 329.787 3.241 40 10 EGCBHM CCN1CCN([C@H](c2ccccn2)c2ccc3cccnc3c2[O-])CC1 ZINC000020192747 212110242 /nfs/dbraw/zinc/11/02/42/212110242.db2.gz KLDOSYORDWQGFL-FQEVSTJZSA-N -1 3 348.450 3.062 40 10 EGCBHM CCN1CCN([C@@H](c2cccnc2)c2ccc3cccnc3c2[O-])CC1 ZINC000021486627 212226547 /nfs/dbraw/zinc/22/65/47/212226547.db2.gz HLJDMPCGMWBFHQ-FQEVSTJZSA-N -1 3 348.450 3.062 40 10 EGCBHM CC(C)SC1=NSC2=NC(=O)/C(=C\c3ccc([O-])cc3)C(=N)N12 ZINC000004916963 275664436 /nfs/dbraw/zinc/66/44/36/275664436.db2.gz ZOWRVPKDSARLHB-RQWODAFVSA-N -1 3 346.437 3.110 40 10 EGCBHM CC(=O)N[C@H](c1ccc([N+](=O)[O-])cc1)c1ccc2cccnc2c1[O-] ZINC000000444660 452592660 /nfs/dbraw/zinc/59/26/60/452592660.db2.gz QVNNELNBDJBNFW-MRXNPFEDSA-N -1 3 337.335 3.074 40 10 EGCBHM CCN1CCN([C@@H](c2ccccn2)c2ccc3cccnc3c2[O-])CC1 ZINC000020192745 212110140 /nfs/dbraw/zinc/11/01/40/212110140.db2.gz KLDOSYORDWQGFL-HXUWFJFHSA-N -1 3 348.450 3.062 40 10 EGCBHM CCCCOCc1cc(CN2CCN(C)CC2)c([O-])c2ncccc12 ZINC000019364705 212020999 /nfs/dbraw/zinc/02/09/99/212020999.db2.gz SOALJBSEAGNYKO-UHFFFAOYSA-N -1 3 343.471 3.005 40 10 EGCBHM CN(C)c1ccc([C@H]2CC(c3ccccc3[O-])=Nc3ncnn32)cc1 ZINC000111927277 454878344 /nfs/dbraw/zinc/87/83/44/454878344.db2.gz PDJNYTSIKIXXPY-QGZVFWFLSA-N -1 3 333.395 3.106 40 10 EGCBHM CCCOc1ccc(Cl)cc1/C=C1/SC([N-]C(C)=O)=NC1=O ZINC000002815205 452728110 /nfs/dbraw/zinc/72/81/10/452728110.db2.gz FJDPEJOBURPTCE-MDWZMJQESA-N -1 3 338.816 3.235 40 10 EGCBHM Cc1ccc(C(=O)N2CCC(OCc3ccccc3)CC2)c([O-])c1O ZINC000179424522 233018260 /nfs/dbraw/zinc/01/82/60/233018260.db2.gz LXUWBJHDCSHMCN-UHFFFAOYSA-N -1 3 341.407 3.228 40 10 EGCBHM COc1c(Cl)cc(Cl)cc1/C=C1/SC([N-]C(C)=O)=NC1=O ZINC000033319492 453914301 /nfs/dbraw/zinc/91/43/01/453914301.db2.gz KNVICWTXJICRNV-ONNFQVAWSA-N -1 3 345.207 3.108 40 10 EGCBHM O=C(N[C@H](c1nccs1)c1ccccc1)c1cccc(O)c1[O-] ZINC000193021279 455736226 /nfs/dbraw/zinc/73/62/26/455736226.db2.gz ICTBGQLNPPCFNA-AWEZNQCLSA-N -1 3 326.377 3.074 40 10 EGCBHM CCOc1cc(/C=C2/SC(=S)N(C)C2=O)cc(Cl)c1[O-] ZINC000409328614 457597469 /nfs/dbraw/zinc/59/74/69/457597469.db2.gz YTXURQAAKJOJBA-UXBLZVDNSA-N -1 3 329.830 3.275 40 10 EGCBHM O=C(Nc1ccc([O-])c2c1C(=O)c1ccccc1C2=O)c1ccco1 ZINC000004954373 274997471 /nfs/dbraw/zinc/99/74/71/274997471.db2.gz WVKPBRFNNKYIPA-UHFFFAOYSA-N -1 3 333.299 3.013 40 10 EGCBHM CN(Cc1ccc(N2CCCCC2)cc1)C(=O)c1ccc2n[n-]nc2c1 ZINC000016498505 453610503 /nfs/dbraw/zinc/61/05/03/453610503.db2.gz DLOZOGKIMJNQIB-UHFFFAOYSA-N -1 3 349.438 3.220 40 10 EGCBHM COc1c(Cl)cc(/C=C2/SC([N-]C(C)=O)=NC2=O)cc1Cl ZINC000409082247 457593079 /nfs/dbraw/zinc/59/30/79/457593079.db2.gz INNDGEFQUFXFPV-BJMVGYQFSA-N -1 3 345.207 3.108 40 10 EGCBHM CC(=O)NC(=S)[N-]c1ccc(Cl)cc1C(=O)c1ccccc1 ZINC000009140523 453244326 /nfs/dbraw/zinc/24/43/26/453244326.db2.gz KNVSZPWKSFAUMW-UHFFFAOYSA-N -1 3 332.812 3.404 40 10 EGCBHM CCN1CCN([C@H](c2cccnc2)c2ccc3cccnc3c2[O-])CC1 ZINC000021486629 212225746 /nfs/dbraw/zinc/22/57/46/212225746.db2.gz HLJDMPCGMWBFHQ-HXUWFJFHSA-N -1 3 348.450 3.062 40 10 EGCBHM