smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(O)c(C[N@@H+]2CCN(C)[C@H](CCO)C2)c1 ZINC000104376724 349715914 /nfs/dbraw/zinc/71/59/14/349715914.db2.gz HVOWAANLFYTRLM-CYBMUJFWSA-N 1 0 280.368 0.899 50 10 CCCARO CC(=O)NCc1ccc(N2CC[NH2+]CC2)c(F)c1 ZINC000167324511 350808664 /nfs/dbraw/zinc/80/86/64/350808664.db2.gz YPMJENOGMZSJIJ-UHFFFAOYSA-N 1 0 251.305 0.871 50 10 CCCARO C[n+]1ccc(C[C@H]2C([N+](=O)[O-])=CNc3ncnn32)cc1 ZINC000102813839 397406156 /nfs/dbraw/zinc/40/61/56/397406156.db2.gz VGZGORHCDOSFQA-QWRGUYRKSA-N 1 0 273.276 0.248 50 10 CCCARO CC[NH+](CC)CCNC=C1C(=O)N(C)C(=S)N(C)C1=O ZINC000020233754 171095294 /nfs/dbraw/zinc/09/52/94/171095294.db2.gz XYOFPXBYPAGLHS-UHFFFAOYSA-N 1 0 298.412 0.017 50 10 CCCARO CCN1C(=O)/C(=C\NN2CC[NH+](C)CC2)SC1=S ZINC000020358019 276356259 /nfs/dbraw/zinc/35/62/59/276356259.db2.gz VYBKLFHWEUFKHM-CMDGGOBGSA-N 1 0 286.426 0.460 50 10 CCCARO O[C@@]1(CNCc2ccc3c(c2)CCCO3)CC[NH2+]C1 ZINC000077437725 256879685 /nfs/dbraw/zinc/87/96/85/256879685.db2.gz CLRCQCJJXJFKHN-HNNXBMFYSA-N 1 0 262.353 0.826 50 10 CCCARO CC(C)N1C(=O)C(=CNCCC[NH+](C)C)C(=O)NC1=S ZINC000020464107 171209700 /nfs/dbraw/zinc/20/97/00/171209700.db2.gz VXJPJSGXTPNMQA-NTMALXAHSA-N 1 0 298.412 0.063 50 10 CCCARO COc1ccc(N2CCN(S(=O)(=O)CC[NH3+])CC2)cc1 ZINC000011919918 348018531 /nfs/dbraw/zinc/01/85/31/348018531.db2.gz YYVBITFNVSORQE-UHFFFAOYSA-N 1 0 299.396 0.106 50 10 CCCARO COc1ccc(C[NH2+]C[C@@H](C)O)cc1CN1CCOCC1 ZINC000035287286 172104988 /nfs/dbraw/zinc/10/49/88/172104988.db2.gz WZACYAPWNJTUHK-CYBMUJFWSA-N 1 0 294.395 0.998 50 10 CCCARO CCN1C(=O)/C(=C/NN2CC[NH+](C)CC2)SC1=S ZINC000013841690 276145325 /nfs/dbraw/zinc/14/53/25/276145325.db2.gz VYBKLFHWEUFKHM-HJWRWDBZSA-N 1 0 286.426 0.460 50 10 CCCARO Cc1ccc(S(=O)(=O)NCCC(=O)C[N+]#N)cc1 ZINC000004956890 544417539 /nfs/dbraw/zinc/41/75/39/544417539.db2.gz OUBFCJHJMOPEQB-UHFFFAOYSA-N 1 0 267.310 0.533 50 10 CCCARO O[C@]1(CNCc2ccc3c(c2)CCCO3)CC[NH2+]C1 ZINC000077437727 544466785 /nfs/dbraw/zinc/46/67/85/544466785.db2.gz CLRCQCJJXJFKHN-OAHLLOKOSA-N 1 0 262.353 0.826 50 10 CCCARO C[C@H](CC(=O)C[N+]#N)N1C(=O)c2ccccc2C1=O ZINC000073658981 544455845 /nfs/dbraw/zinc/45/58/45/544455845.db2.gz GHNVMTHOLXEAFV-MRVPVSSYSA-N 1 0 257.249 0.931 50 10 CCCARO CC[N@@H+](Cc1ccc(N(C)C)cc1)C[C@@H](O)CO ZINC000032843129 348140484 /nfs/dbraw/zinc/14/04/84/348140484.db2.gz XBDHDKMJSZSLIU-CQSZACIVSA-N 1 0 252.358 0.928 50 10 CCCARO CNC(=O)C(=O)NC[C@H](c1ccc(N(C)C)cc1)[NH+](C)C ZINC000005340452 290334121 /nfs/dbraw/zinc/33/41/21/290334121.db2.gz XBPVUMBMXNWFHT-CYBMUJFWSA-N 1 0 292.383 0.218 50 10 CCCARO NC(=O)C1(C[NH2+]Cc2ccc3c(c2)CCO3)CCOCC1 ZINC000086250457 179256158 /nfs/dbraw/zinc/25/61/58/179256158.db2.gz SXWDGRROINAIRY-UHFFFAOYSA-N 1 0 290.363 0.993 50 10 CCCARO COc1ccc(N2CCN(C(=O)[C@H](C)[NH3+])CC2)cc1F ZINC000178867809 351250301 /nfs/dbraw/zinc/25/03/01/351250301.db2.gz WGCPWRMPURCZRL-JTQLQIEISA-N 1 0 281.331 0.830 50 10 CCCARO COc1ccc(C[NH2+]C[C@H](C)O)cc1CN1CCOCC1 ZINC000035287285 172105423 /nfs/dbraw/zinc/10/54/23/172105423.db2.gz WZACYAPWNJTUHK-ZDUSSCGKSA-N 1 0 294.395 0.998 50 10 CCCARO N#[N+]CC(=O)CCCN1C(=O)c2ccccc2C1=O ZINC000004844100 534973699 /nfs/dbraw/zinc/97/36/99/534973699.db2.gz NRJBMDKQGZKIEY-UHFFFAOYSA-N 1 0 257.249 0.933 50 10 CCCARO C[n+]1ccc(C[C@H]2C([N+](=O)[O-])=CNc3ncnn32)cc1 ZINC000102813830 397406065 /nfs/dbraw/zinc/40/60/65/397406065.db2.gz VGZGORHCDOSFQA-WDEREUQCSA-N 1 0 273.276 0.248 50 10 CCCARO CC(C)N1C(=O)C(=CNCCC[NH+](C)C)C(=O)NC1=S ZINC000101198357 349661500 /nfs/dbraw/zinc/66/15/00/349661500.db2.gz VXJPJSGXTPNMQA-CSKARUKUSA-N 1 0 298.412 0.063 50 10 CCCARO C[NH+]1CCN(c2ccc(CNS(C)(=O)=O)cc2)CC1 ZINC000004362644 347994198 /nfs/dbraw/zinc/99/41/98/347994198.db2.gz IVIJAIUHZVGGAE-UHFFFAOYSA-N 1 0 283.397 0.488 50 10 CCCARO Cc1cccc(NC=C2C(=O)NC(=S)NC2=O)n1 ZINC000012622424 348020702 /nfs/dbraw/zinc/02/07/02/348020702.db2.gz UBAIZQYMTGGXFA-UHFFFAOYSA-N 1 0 262.294 0.217 50 10 CCCARO CNC(=O)C(=O)NC[C@@H](c1ccc(N(C)C)cc1)[NH+](C)C ZINC000005340451 290333431 /nfs/dbraw/zinc/33/34/31/290333431.db2.gz XBPVUMBMXNWFHT-ZDUSSCGKSA-N 1 0 292.383 0.218 50 10 CCCARO Nc1ccc(N2CC[NH+](CCN3CCOCC3)CC2)cc1 ZINC000020179892 348076519 /nfs/dbraw/zinc/07/65/19/348076519.db2.gz IDKOGXWCYWGECN-UHFFFAOYSA-N 1 0 290.411 0.723 50 10 CCCARO COc1ccc(O)c(C[N@@H+]2CCN(C)[C@@H](CCO)C2)c1 ZINC000020773789 171272184 /nfs/dbraw/zinc/27/21/84/171272184.db2.gz HVOWAANLFYTRLM-ZDUSSCGKSA-N 1 0 280.368 0.899 50 10 CCCARO CCOc1cccc(C[NH+]2CCN(CCO)CC2)c1O ZINC000023281405 388803020 /nfs/dbraw/zinc/80/30/20/388803020.db2.gz XQFQYHQWKDPOMI-UHFFFAOYSA-N 1 0 280.368 0.901 50 10 CCCARO COc1ccc(N2CCN(C(=O)C3([NH3+])CC3)CC2)cc1F ZINC000237265143 352256856 /nfs/dbraw/zinc/25/68/56/352256856.db2.gz WPAORSMZCSBISH-UHFFFAOYSA-N 1 0 293.342 0.974 50 10 CCCARO N#[N+]CC(=O)CCNS(=O)(=O)c1ccc(Cl)cc1 ZINC000004837183 534974267 /nfs/dbraw/zinc/97/42/67/534974267.db2.gz IUIINUJYJGHIAK-UHFFFAOYSA-N 1 0 287.728 0.878 50 10 CCCARO [NH3+]CC1(O)CCN(c2ccc3c(c2)OCCO3)CC1 ZINC000071596685 348910405 /nfs/dbraw/zinc/91/04/05/348910405.db2.gz AFVZNEHVMYMLJN-UHFFFAOYSA-N 1 0 264.325 0.748 50 10 CCCARO COc1ccc(N2CCN(C(=O)[C@@H](C)[NH3+])CC2)cc1F ZINC000237280469 352257980 /nfs/dbraw/zinc/25/79/80/352257980.db2.gz WGCPWRMPURCZRL-SNVBAGLBSA-N 1 0 281.331 0.830 50 10 CCCARO Oc1ccccc1C[NH2+]C12CN3CN(CN(C3)C1)C2 ZINC000019326874 650998014 /nfs/dbraw/zinc/99/80/14/650998014.db2.gz AFWSMJHCMXLUIT-UHFFFAOYSA-N 1 0 260.341 0.040 50 10 CCCARO COc1ccc(S(=O)(=O)NCCC(=O)C[N+]#N)cc1 ZINC000004946460 544417641 /nfs/dbraw/zinc/41/76/41/544417641.db2.gz WQCKTOGILZWRGI-UHFFFAOYSA-N 1 0 283.309 0.233 50 10 CCCARO CN(C)c1ccc(C[NH2+]Cc2cnc(N)nc2N)cc1 ZINC000585118208 839607764 /nfs/dbraw/zinc/60/77/64/839607764.db2.gz GWSNUECRKDILTG-UHFFFAOYSA-N 1 0 272.356 0.658 50 10 CCCARO C[n+]1ccc(Cc2c([N+](=O)[O-])cnc3ncnn32)cc1 ZINC000020101912 336192792 /nfs/dbraw/zinc/19/27/92/336192792.db2.gz VZVZOGOVHQNNJH-UHFFFAOYSA-N 1 0 271.260 0.448 50 10 CCCARO COc1ccc(-n2nnnc2CN2CC[NH2+]CC2)cc1 ZINC000026422816 388822572 /nfs/dbraw/zinc/82/25/72/388822572.db2.gz LLQSUMPRFHENBV-UHFFFAOYSA-N 1 0 274.328 0.076 50 10 CCCARO CCN1C(=O)C(=CNCC[NH+](CC)CC)C(=O)NC1=S ZINC000020024107 348075598 /nfs/dbraw/zinc/07/55/98/348075598.db2.gz ISNLOVOCUQNICY-MDZDMXLPSA-N 1 0 298.412 0.065 50 10 CCCARO CC(C)(C)N[N+](=O)[C@@](Br)(CO)[N+](=O)[O-] ZINC000225388068 352003802 /nfs/dbraw/zinc/00/38/02/352003802.db2.gz VTUWWJRXLUOAST-LURJTMIESA-N 1 0 271.091 0.957 50 10 CCCARO CCOc1cccc(CN2C[C@H]([NH3+])C[C@H]2C(=O)NC)c1O ZINC000067739907 348783370 /nfs/dbraw/zinc/78/33/70/348783370.db2.gz ZGSRGBSQKVMHGW-NEPJUHHUSA-N 1 0 293.367 0.439 50 10 CCCARO O[C@]1(CNCc2ccc3c(c2)CCCO3)C[NH2+]CCOC1 ZINC000077358411 177256843 /nfs/dbraw/zinc/25/68/43/177256843.db2.gz KYPKPYSEJOJHOA-INIZCTEOSA-N 1 0 292.379 0.452 50 10 CCCARO CCN1C(=O)C(=CNCC[NH+](C)C)C(=O)N(CC)C1=S ZINC000020025656 348075758 /nfs/dbraw/zinc/07/57/58/348075758.db2.gz DAEMXNLPKVLBKU-UHFFFAOYSA-N 1 0 298.412 0.017 50 10 CCCARO CC[N@@H+](Cc1ccc(N(C)C)cc1)C[C@H](O)CO ZINC000032843130 348140423 /nfs/dbraw/zinc/14/04/23/348140423.db2.gz XBDHDKMJSZSLIU-AWEZNQCLSA-N 1 0 252.358 0.928 50 10 CCCARO NC(=O)C1CC[NH+](Cc2cc3c(cc2O)OCO3)CC1 ZINC000023381776 388803634 /nfs/dbraw/zinc/80/36/34/388803634.db2.gz ZCNWQJVFZOJSBZ-UHFFFAOYSA-N 1 0 278.308 0.818 50 10 CCCARO CN(C)c1ccc(CN2CC[NH+](CCO)CC2)cc1 ZINC000019606594 348065525 /nfs/dbraw/zinc/06/55/25/348065525.db2.gz CUZDRNQTTJNAPK-UHFFFAOYSA-N 1 0 263.385 0.863 50 10 CCCARO O=[N+]([N-]OCO/N=[N+](\O)N1CCCC1)N1CCCC1 ZINC000253394865 534972041 /nfs/dbraw/zinc/97/20/41/534972041.db2.gz SXEJVXBYQMHGMZ-UHFFFAOYSA-N 1 0 276.297 0.537 50 10 CCCARO C[C@@H]([NH3+])C(=O)NCc1ccc(N2CCC(O)CC2)c(F)c1 ZINC000237467164 524989099 /nfs/dbraw/zinc/98/90/99/524989099.db2.gz QIHUTZIOPWPSLZ-SNVBAGLBSA-N 1 0 295.358 0.750 50 10 CCCARO Cc1c[n+](C)ccc1C[C@@H]1C([N+](=O)[O-])=CNc2ncnn21 ZINC000003617155 169903381 /nfs/dbraw/zinc/90/33/81/169903381.db2.gz KDORVVYMBILJRI-LLVKDONJSA-N 1 0 287.303 0.738 50 10 CCCARO C[C@H]([NH3+])C(=O)NCc1ccc(N2CCC(O)CC2)c(F)c1 ZINC000237402921 524821093 /nfs/dbraw/zinc/82/10/93/524821093.db2.gz QIHUTZIOPWPSLZ-JTQLQIEISA-N 1 0 295.358 0.750 50 10 CCCARO Cc1c[n+](C)ccc1C[C@H]1C([N+](=O)[O-])=CNc2ncnn21 ZINC000003617153 347985599 /nfs/dbraw/zinc/98/55/99/347985599.db2.gz KDORVVYMBILJRI-NSHDSACASA-N 1 0 287.303 0.738 50 10 CCCARO C[n+]1ccc(C[C@@H]2C([N+](=O)[O-])=CNc3ncnn32)cc1 ZINC000012371984 388782522 /nfs/dbraw/zinc/78/25/22/388782522.db2.gz CZTRSVJAHYYDAX-SNVBAGLBSA-N 1 0 273.276 0.430 50 10 CCCARO O[C@@]1(CNCc2ccc3c(c2)CCCO3)C[NH2+]CCOC1 ZINC000077358407 177256962 /nfs/dbraw/zinc/25/69/62/177256962.db2.gz KYPKPYSEJOJHOA-MRXNPFEDSA-N 1 0 292.379 0.452 50 10 CCCARO C[C@@H](CC(=O)C[N+]#N)N1C(=O)c2ccccc2C1=O ZINC000073658978 544455590 /nfs/dbraw/zinc/45/55/90/544455590.db2.gz GHNVMTHOLXEAFV-QMMMGPOBSA-N 1 0 257.249 0.931 50 10 CCCARO Cc1nonc1[N-][N+](=O)C1([N+](=O)[O-])COC(C)(C)OC1 ZINC000225421683 352004302 /nfs/dbraw/zinc/00/43/02/352004302.db2.gz BQHSITRFFMIVEY-UHFFFAOYSA-N 1 0 288.240 0.619 50 10 CCCARO C[n+]1ccc(C[C@H]2C([N+](=O)[O-])=CNc3ncnn32)cc1 ZINC000013146750 280181012 /nfs/dbraw/zinc/18/10/12/280181012.db2.gz CZTRSVJAHYYDAX-JTQLQIEISA-N 1 0 273.276 0.430 50 10 CCCARO COc1cccc(C[NH+]2CCN(CCO)CC2)c1O ZINC000022586737 171393175 /nfs/dbraw/zinc/39/31/75/171393175.db2.gz LYNYFMRQGJQTMT-UHFFFAOYSA-N 1 0 266.341 0.511 50 10 CCCARO CS(=O)(=O)NCc1ccc(N2CC[NH2+]CC2)c(F)c1 ZINC000237386352 352263183 /nfs/dbraw/zinc/26/31/83/352263183.db2.gz OTBYZZAZHVRLJL-UHFFFAOYSA-N 1 0 287.360 0.285 50 10 CCCARO CN(C)c1ccc(C[NH2+]C23CN4CN(CN(C4)C2)C3)cc1 ZINC000019323467 348059579 /nfs/dbraw/zinc/05/95/79/348059579.db2.gz HXRYNWRLFYKWQO-UHFFFAOYSA-N 1 0 287.411 0.400 50 10 CCCARO C[n+]1ccc(C[C@@H]2C([N+](=O)[O-])=CNc3ncnn32)cc1 ZINC000102813836 397406111 /nfs/dbraw/zinc/40/61/11/397406111.db2.gz VGZGORHCDOSFQA-MNOVXSKESA-N 1 0 273.276 0.248 50 10 CCCARO COc1cccc(C[NH2+]CCN2CCOCC2)c1O ZINC000019567235 348064871 /nfs/dbraw/zinc/06/48/71/348064871.db2.gz PMONOYMMBCLONK-UHFFFAOYSA-N 1 0 266.341 0.823 50 10 CCCARO COc1ccc(N2CCN(C(=O)C[NH3+])CC2)cc1F ZINC000082573713 349299831 /nfs/dbraw/zinc/29/98/31/349299831.db2.gz LGXCYWZZSPPIJH-UHFFFAOYSA-N 1 0 267.304 0.442 50 10 CCCARO C[n+]1ccc(C[C@@H]2C([N+](=O)[O-])=CNc3ncnn32)cc1 ZINC000102813826 397406183 /nfs/dbraw/zinc/40/61/83/397406183.db2.gz VGZGORHCDOSFQA-GHMZBOCLSA-N 1 0 273.276 0.248 50 10 CCCARO N#[N+]CC(=O)CNS(=O)(=O)c1ccc(Cl)cc1 ZINC000004863203 534974576 /nfs/dbraw/zinc/97/45/76/534974576.db2.gz PBKBJCMAMCGXLF-UHFFFAOYSA-N 1 0 273.701 0.488 50 10 CCCARO CC(C)(C)N[N+](=O)[C@](Br)(CO)[N+](=O)[O-] ZINC000225388033 352003553 /nfs/dbraw/zinc/00/35/53/352003553.db2.gz VTUWWJRXLUOAST-ZCFIWIBFSA-N 1 0 271.091 0.957 50 10 CCCARO CC(C)([N+](=O)[O-])[N+](=O)[N-]c1nonc1N1CCOCC1 ZINC000225422024 352004739 /nfs/dbraw/zinc/00/47/39/352004739.db2.gz AGCUOZUHPMCATG-UHFFFAOYSA-N 1 0 287.256 0.404 50 10 CCCARO COc1ccc(N2CC[NH+](CCC(N)=O)CC2)cc1 ZINC000003311702 536697444 /nfs/dbraw/zinc/69/74/44/536697444.db2.gz TXDQLHSTAWOEOY-UHFFFAOYSA-N 1 0 263.341 0.693 50 10 CCCARO COc1ccc(N2CCN(C(=O)CC[NH3+])CC2)cc1F ZINC000098138810 349653692 /nfs/dbraw/zinc/65/36/92/349653692.db2.gz XGLJTWXEZVWRDY-UHFFFAOYSA-N 1 0 281.331 0.832 50 10 CCCARO CCCCN1C(=O)C(=CNCC[NH+](C)C)C(=O)NC1=S ZINC000019994940 348075614 /nfs/dbraw/zinc/07/56/14/348075614.db2.gz TWVDIYLXDMFKAE-MDZDMXLPSA-N 1 0 298.412 0.065 50 10 CCCARO