smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CN1C(=O)N(Cc2ccccc2)C(=O)[C@@H]2[C@@H]1N=C(N1CCOCC1)N2Cc1ccccc1 ZINC000085413268 568818458 /nfs/dbraw/zinc/81/84/58/568818458.db2.gz UWWPIKFCFBQYGD-LEWJYISDSA-N 0 1 433.512 1.979 10 0 IDAEMN COC(=O)c1ccc(CNC(=O)[C@H](Cc2cnc[nH]2)N2C(=O)c3ccccc3C2=O)cc1 ZINC000012559072 522024858 /nfs/dbraw/zinc/02/48/58/522024858.db2.gz PRJLWESJQRVDPO-IBGZPJMESA-N 0 1 432.436 1.720 10 0 IDAEMN O=S(=O)(c1ccc2c(c1)S(=O)(=O)NC(c1ccc3c(c1)OCO3)=N2)N1CCCCC1 ZINC000015682388 568807113 /nfs/dbraw/zinc/80/71/13/568807113.db2.gz IOWJCFJGHGKJMB-UHFFFAOYSA-N 0 1 449.510 1.960 10 0 IDAEMN CCOc1cc(CN2CCC[C@H](n3cc(C(=O)N4CCOCC4)nn3)C2)ccc1OC ZINC000012165749 520698925 /nfs/dbraw/zinc/69/89/25/520698925.db2.gz XDGFQNZWBCTFEQ-SFHVURJKSA-N 0 1 429.521 1.995 10 0 IDAEMN Cc1cc(C)c(S(=O)(=O)[N-]c2cnc(N3CC[NH2+]CC3)c(C(=O)N(C)C)c2)cc1C ZINC000035514024 524326726 /nfs/dbraw/zinc/32/67/26/524326726.db2.gz ZAMCEWQIYFEUDO-UHFFFAOYSA-N 0 1 431.562 1.919 10 0 IDAEMN COc1ccc(S(=O)(=O)N2CCN(c3nc(C)cc(N4CCCC4)n3)CC2)cc1OC ZINC000024023269 568796029 /nfs/dbraw/zinc/79/60/29/568796029.db2.gz MUWFTZHPMLBFRC-UHFFFAOYSA-N 0 1 447.561 1.913 10 0 IDAEMN CN1C(=O)N(Cc2ccccc2)C(=O)[C@H]2[C@@H]1N=C(N1CCOCC1)N2Cc1ccccc1 ZINC000085413276 568818403 /nfs/dbraw/zinc/81/84/03/568818403.db2.gz UWWPIKFCFBQYGD-NHCUHLMSSA-N 0 1 433.512 1.979 10 0 IDAEMN COc1cccc(-c2cc(C(=O)N3CCN(c4ccc(N5CCOCC5)nn4)CC3)n[nH]2)c1 ZINC000015679316 568805248 /nfs/dbraw/zinc/80/52/48/568805248.db2.gz OYBODYSMDCGQFN-UHFFFAOYSA-N 0 1 449.515 1.674 10 0 IDAEMN O=S(=O)([O-])Oc1ccc2c3c1O[C@H]1[C@@H](O)CC[C@@]4(O)[C@@H](C2)[N@H+](CC2CCC2)CC[C@]314 ZINC000065747938 569297086 /nfs/dbraw/zinc/29/70/86/569297086.db2.gz VUWKECKIUAUEDS-LAKPAKELSA-N 0 1 437.514 1.183 10 0 in-vitro IDAEMN CCc1ccc(-c2cc(C(=O)N3CCN(c4c(C)n(C)c(=O)n(C)c4=O)CC3)n[nH]2)cc1 ZINC000021885850 523852886 /nfs/dbraw/zinc/85/28/86/523852886.db2.gz POAGFKLFQYGCIV-UHFFFAOYSA-N 0 1 436.516 1.307 10 0 IDAEMN COCCNC(=O)c1cc([N-]S(=O)(=O)c2ccc(C)cc2C)cnc1N1CC[NH2+]CC1 ZINC000065025220 569090542 /nfs/dbraw/zinc/09/05/42/569090542.db2.gz BKZXDYRJEQGZOI-UHFFFAOYSA-N 0 1 447.561 1.285 10 0 IDAEMN O=C(C[C@@H]1C(=O)NCCN1Cc1cccc(F)c1)NCC1(N2CCOCC2)CCCCC1 ZINC000020210433 527100764 /nfs/dbraw/zinc/10/07/64/527100764.db2.gz NPMAOONPWMTTIH-OAQYLSRUSA-N 0 1 446.567 1.668 10 0 IDAEMN CC1(C)C(=O)NCCN1C(=O)C[C@H]1C(=O)NCCN1CC(c1ccccc1)c1ccccc1 ZINC000055271038 563142420 /nfs/dbraw/zinc/14/24/20/563142420.db2.gz UHIVXSGLSHBFRV-QFIPXVFZSA-N 0 1 448.567 1.746 10 0 IDAEMN Cc1cccn2c(CNCc3ccccc3-n3cncn3)c(C(=O)N3CCOCC3)nc12 ZINC000055225157 569298953 /nfs/dbraw/zinc/29/89/53/569298953.db2.gz UHUDTLQQJBMWMH-UHFFFAOYSA-N 0 1 431.500 1.986 10 0 IDAEMN CCOC(=O)C(=O)Nc1ccc(NC(=O)CCN2CCN(c3ccccn3)CC2)cc1 ZINC000029558707 132225939 /nfs/dbraw/zinc/22/59/39/132225939.db2.gz OIMMOCJPPYKUDT-UHFFFAOYSA-N 0 1 425.489 1.734 10 0 IDAEMN CC1(C)C(=O)NCCN1C(=O)C[C@@H]1C(=O)NCCN1CC(c1ccccc1)c1ccccc1 ZINC000055271036 563142398 /nfs/dbraw/zinc/14/23/98/563142398.db2.gz UHIVXSGLSHBFRV-JOCHJYFZSA-N 0 1 448.567 1.746 10 0 IDAEMN COc1cc2c(cc1OC(=O)C[C@H](C)O)[C@H]1[C@H]3C(=C[C@H](OC(C)=O)[C@H]1OC2=O)CCN3C ZINC000056871390 563142713 /nfs/dbraw/zinc/14/27/13/563142713.db2.gz FBWQZJWDTGIERI-XHUNILTQSA-N 0 1 445.468 1.570 10 0 in-vitro IDAEMN CN1C(=O)N(Cc2ccccc2)C(=O)[C@H]2[C@H]1N=C(N1CCOCC1)N2Cc1ccccc1 ZINC000085413281 568818619 /nfs/dbraw/zinc/81/86/19/568818619.db2.gz UWWPIKFCFBQYGD-RTWAWAEBSA-N 0 1 433.512 1.979 10 0 IDAEMN COC(=O)c1ccc(CNC(=O)[C@@H](Cc2cnc[nH]2)N2C(=O)c3ccccc3C2=O)cc1 ZINC000012559070 522024146 /nfs/dbraw/zinc/02/41/46/522024146.db2.gz PRJLWESJQRVDPO-LJQANCHMSA-N 0 1 432.436 1.720 10 0 IDAEMN COc1cc(C)c(S(=O)(=O)NC(=N)NCCC[C@H](N)C(=O)OC(C)(C)C)c(C)c1C ZINC000071788277 557298306 /nfs/dbraw/zinc/29/83/06/557298306.db2.gz RZSVUYZPNACFJI-HNNXBMFYSA-N 0 1 442.582 1.872 10 0 IDAEMN NC(=O)C1([NH+]2CCCCC2)CCN(C(=O)CSc2nc(C(F)(F)F)cc(=O)[n-]2)CC1 ZINC000008584534 562950101 /nfs/dbraw/zinc/95/01/01/562950101.db2.gz XYQQUQNDOASUQV-UHFFFAOYSA-N 0 1 447.483 1.626 10 0 IDAEMN CN1C(=O)N(Cc2ccccc2)C(=O)[C@@H]2[C@H]1N=C(N1CCOCC1)N2Cc1ccccc1 ZINC000085413273 568818463 /nfs/dbraw/zinc/81/84/63/568818463.db2.gz UWWPIKFCFBQYGD-SFTDATJTSA-N 0 1 433.512 1.979 10 0 IDAEMN COc1ccc(S(=O)(=O)N(CC(=O)N2CCNCC2)C[C@@H](C)c2ccccc2)cc1 ZINC000015864255 568849669 /nfs/dbraw/zinc/84/96/69/568849669.db2.gz BEDXISFYZMNEBQ-GOSISDBHSA-N 0 1 431.558 1.921 10 0 IDAEMN Cn1c2ccc(S(=O)(=O)NC3CCN(Cc4ccccc4)CC3)cc2c(=O)n(C)c1=O ZINC000009675802 569183120 /nfs/dbraw/zinc/18/31/20/569183120.db2.gz NWVNXFCEMDRJBY-UHFFFAOYSA-N 0 1 442.541 1.180 10 0 IDAEMN CCOC(=O)C1=C(CN2CCN(CC)CC2)N(C)C(=O)N[C@@H]1c1ccc(OC)cc1OC ZINC000035991127 520513980 /nfs/dbraw/zinc/51/39/80/520513980.db2.gz NKDYYEFRAHPUAC-OAQYLSRUSA-N 0 1 446.548 1.855 10 0 IDAEMN CCOc1cc(CN2CCC[C@@H](n3cc(C(=O)N4CCOCC4)nn3)C2)ccc1OC ZINC000012165742 520696673 /nfs/dbraw/zinc/69/66/73/520696673.db2.gz XDGFQNZWBCTFEQ-GOSISDBHSA-N 0 1 429.521 1.995 10 0 IDAEMN CCN1CCN(c2nc(-c3ccc(C)cc3)ncc2C(=O)NCCN2CCOCC2)CC1 ZINC000035988850 521699926 /nfs/dbraw/zinc/69/99/26/521699926.db2.gz ZRZFILZMLDXQDI-UHFFFAOYSA-N 0 1 438.576 1.656 10 0 IDAEMN O=C1COCCN1c1cc(I)c(O)c(I)c1 ZINC000725246301 557146951 /nfs/dbraw/zinc/14/69/51/557146951.db2.gz UNIPLCKXAJKXAF-UHFFFAOYSA-N 0 1 444.994 1.965 10 0 IDAEMN O=C(CCN(CCCN1CCCC1=O)C(=O)c1ccc(F)c(Cl)c1)N1CCNCC1 ZINC000035421496 526474696 /nfs/dbraw/zinc/47/46/96/526474696.db2.gz CYCVSQKWADLWBC-UHFFFAOYSA-N 0 1 438.931 1.756 10 0 IDAEMN CC1(C)S[C@@H]2[C@H](NC(=O)[C@H]([NH3+])c3ccc(Br)cc3)C(=O)N2[C@H]1C(=O)[O-] ZINC000065734949 569296741 /nfs/dbraw/zinc/29/67/41/569296741.db2.gz YHGWQHFZQZNZCJ-NJBDSQKTSA-N 0 1 428.308 1.081 10 0 in-vitro IDAEMN CCOC(=O)C1=C(CN2CCN(CC)CC2)N(C)C(=O)N[C@H]1c1ccc(OC)cc1OC ZINC000035991126 520514825 /nfs/dbraw/zinc/51/48/25/520514825.db2.gz NKDYYEFRAHPUAC-NRFANRHFSA-N 0 1 446.548 1.855 10 0 IDAEMN Cc1ccc(NS(=O)(=O)c2ccccc2)c(=O)n1CC(=O)N1CCN(CC(C)C)CC1 ZINC000065212478 569116730 /nfs/dbraw/zinc/11/67/30/569116730.db2.gz LANIWRONDNQSDL-UHFFFAOYSA-N 0 1 446.573 1.758 10 0 IDAEMN COc1ccc(-c2noc(N3CCC(C(=O)NCCN4CCN(C)CC4)CC3)n2)cc1 ZINC000020488501 523298737 /nfs/dbraw/zinc/29/87/37/523298737.db2.gz UAAOBPPUZIXHMB-UHFFFAOYSA-N 0 1 428.537 1.325 10 0 IDAEMN CCC(=O)Nc1cnc(N2CCC([N@@H+](C)CCCN3CCOCC3)CC2)c(C(=O)[O-])c1 ZINC000096399421 569400068 /nfs/dbraw/zinc/40/00/68/569400068.db2.gz IUKHMNCKYPWMLC-UHFFFAOYSA-N 0 1 433.553 1.751 10 0 IDAEMN COc1ccc(CCNS(=O)(=O)c2ccc3c(c2)S(=O)(=O)NC=N3)cc1OC ZINC000015682352 569443174 /nfs/dbraw/zinc/44/31/74/569443174.db2.gz UQFWXLHAQNVYKQ-UHFFFAOYSA-N 0 1 425.488 1.177 10 0 IDAEMN COc1ccc(S(=O)(=O)N(CC(=O)N2CCNCC2)C[C@H](C)c2ccccc2)cc1 ZINC000015864256 568849677 /nfs/dbraw/zinc/84/96/77/568849677.db2.gz BEDXISFYZMNEBQ-SFHVURJKSA-N 0 1 431.558 1.921 10 0 IDAEMN CN(Cc1nc(-c2cccnc2)no1)C(=O)C[C@@H]1C(=O)NCCN1CC1CCCCC1 ZINC000012705999 523546232 /nfs/dbraw/zinc/54/62/32/523546232.db2.gz QCNYOIKNWLSPQU-GOSISDBHSA-N 0 1 426.521 1.861 10 0 IDAEMN CN(Cc1nc(-c2cccnc2)no1)C(=O)C[C@H]1C(=O)NCCN1CC1CCCCC1 ZINC000012705992 523545448 /nfs/dbraw/zinc/54/54/48/523545448.db2.gz QCNYOIKNWLSPQU-SFHVURJKSA-N 0 1 426.521 1.861 10 0 IDAEMN O=S(=O)(c1ccc2c(c1)S(=O)(=O)NC(c1ccc(F)cc1)=N2)N1CCOCC1 ZINC000015682403 568807041 /nfs/dbraw/zinc/80/70/41/568807041.db2.gz IWRHRSDQZMVKSA-UHFFFAOYSA-N 0 1 425.463 1.217 10 0 IDAEMN