smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[N@@H+](Cc1ccccc1)[C@@H]1[C@@H](O)[C@H](Oc2cccc(F)c2)C[C@H]1NC(=O)c1cn(CC[NH3+])nn1 ZINC000257205098 570109426 /nfs/dbraw/zinc/10/94/26/570109426.db2.gz AXQOKAKURDOWCO-LGKPFJOYSA-N 2 1 468.533 1.187 40 0 JDABMP COc1cc(C[N@H+]2C[C@H](O)[C@@H](N3CCN(C(C)=O)CC3)C2)ccc1OCC[NH+]1CCC(C)CC1 ZINC000257308383 570140835 /nfs/dbraw/zinc/14/08/35/570140835.db2.gz TWNKEGOKEFURPS-ZEQRLZLVSA-N 2 1 474.646 1.515 40 0 JDABMP CNC(=O)[C@@]1(c2ccccn2)CCC[N@H+](CC(=O)Nc2ccc(N3CC[NH+](C)CC3)cc2)C1 ZINC000257318935 570144282 /nfs/dbraw/zinc/14/42/82/570144282.db2.gz VPZSJOXQUVQRTA-VWLOTQADSA-N 2 1 450.587 1.552 40 0 JDABMP CNC(=O)[C@@]1(c2ccccn2)CCC[N@@H+](CC(=O)Nc2ccc(N3CC[NH+](C)CC3)cc2)C1 ZINC000257318935 570144284 /nfs/dbraw/zinc/14/42/84/570144284.db2.gz VPZSJOXQUVQRTA-VWLOTQADSA-N 2 1 450.587 1.552 40 0 JDABMP C[NH+]1CCN(C(=O)C[C@@H]2CC[NH2+]C[C@@H]2Cc2cc(CN3CCN(c4ccccc4)CC3)on2)CC1 ZINC000012482988 523876526 /nfs/dbraw/zinc/87/65/26/523876526.db2.gz OTRQCKXBMGPTBI-GOTSBHOMSA-N 2 1 480.657 1.929 40 0 biogenic,in-vitro JDABMP COc1ccccc1N1CCC(O)(C[N@@H+]2CC[C@@](O)(C[NH+]3CCC(NC(C)=O)CC3)C2)CC1 ZINC000257214633 570112476 /nfs/dbraw/zinc/11/24/76/570112476.db2.gz CMRQZDZARDKVLE-RUZDIDTESA-N 2 1 460.619 1.064 40 0 JDABMP COc1ccccc1N1CCC(O)(C[N@H+]2CC[C@@](O)(C[NH+]3CCC(NC(C)=O)CC3)C2)CC1 ZINC000257214633 570112477 /nfs/dbraw/zinc/11/24/77/570112477.db2.gz CMRQZDZARDKVLE-RUZDIDTESA-N 2 1 460.619 1.064 40 0 JDABMP Cc1cc(Nc2cc(N3CC[NH+](C)CC3)nc(CC3CCN(C(=O)[C@@H]4CCCC[NH2+]4)CC3)n2)n[nH]1 ZINC000257315543 570143201 /nfs/dbraw/zinc/14/32/01/570143201.db2.gz VBWWGLIQSHLTSV-FQEVSTJZSA-N 2 1 481.649 1.927 40 0 JDABMP CCOc1ccc2[nH]c(=O)c(CN(CC[NH+](C)C)C(=S)NCCC[NH+]3CCOCC3)cc2c1 ZINC000006196613 521283075 /nfs/dbraw/zinc/28/30/75/521283075.db2.gz WABGVMBZVNXPOW-UHFFFAOYSA-N 2 1 475.659 1.887 40 0 JDABMP C[NH+](C)CCN(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C(=S)NCCC[NH+]1CCOCC1 ZINC000006198573 521749667 /nfs/dbraw/zinc/74/96/67/521749667.db2.gz NQBABXQXHNZWTN-UHFFFAOYSA-N 2 1 475.615 1.217 40 0 JDABMP COc1ccc2cc(CN(CC[NH+](C)C)C(=S)NCCC[NH+]3CCOCC3)c(=O)[nH]c2c1 ZINC000006198582 525626724 /nfs/dbraw/zinc/62/67/24/525626724.db2.gz FLYQYYLWIYMVAK-UHFFFAOYSA-N 2 1 461.632 1.497 40 0 JDABMP Cc1cc(Nc2cc(N3CC[NH+](C)CC3)nc(CC3CCN(C(=O)[C@@H]4CCC[NH2+]C4)CC3)n2)n[nH]1 ZINC000257245392 570121727 /nfs/dbraw/zinc/12/17/27/570121727.db2.gz IPHAQCBALVUKQR-HXUWFJFHSA-N 2 1 481.649 1.784 40 0 JDABMP CC(=O)N1CCN([C@H]2CC[N@@H+](Cc3ccc(C(C)(C)C)cc3OCC(N)=O)CC[C@@H]2O)CC1 ZINC000257282367 570133469 /nfs/dbraw/zinc/13/34/69/570133469.db2.gz OTLXWPQRJRGTSF-VXKWHMMOSA-N 2 1 460.619 1.338 40 0 JDABMP C[NH+](C)[C@@H]1CC[C@@]2([C@H](O)CNC(=O)CC[NH+]3CCOCC3)C[C@H](c3ccccc3)C[C@](C)(O2)[C@H]1O ZINC000257283462 570133684 /nfs/dbraw/zinc/13/36/84/570133684.db2.gz OYLIADNWUGSYMT-UBSPVUBISA-N 2 1 489.657 1.362 40 0 JDABMP Cc1cc(Nc2cc(N3CC[NH+](C)CC3)nc(CC3CCN(C(=O)C4CC[NH2+]CC4)CC3)n2)n[nH]1 ZINC000257309452 570141104 /nfs/dbraw/zinc/14/11/04/570141104.db2.gz UAZUHVZAKXHXCQ-UHFFFAOYSA-N 2 1 481.649 1.784 40 0 JDABMP CNC(=O)[C@]1(c2ccccn2)CCC[N@H+](CC(=O)Nc2ccc(N3CC[NH+](C)CC3)cc2)C1 ZINC000257318934 570144065 /nfs/dbraw/zinc/14/40/65/570144065.db2.gz VPZSJOXQUVQRTA-RUZDIDTESA-N 2 1 450.587 1.552 40 0 JDABMP CNC(=O)[C@]1(c2ccccn2)CCC[N@@H+](CC(=O)Nc2ccc(N3CC[NH+](C)CC3)cc2)C1 ZINC000257318934 570144066 /nfs/dbraw/zinc/14/40/66/570144066.db2.gz VPZSJOXQUVQRTA-RUZDIDTESA-N 2 1 450.587 1.552 40 0 JDABMP CC(=O)N1CC[NH+]([C@H]2CCN(C(=O)COc3cc(C)nc4c(C)cccc34)CC[C@@H]2O)CC1 ZINC000257330914 570147830 /nfs/dbraw/zinc/14/78/30/570147830.db2.gz XQOUAXSVSJWCJM-VXKWHMMOSA-N 2 1 454.571 1.746 40 0 JDABMP C[NH+]1CCC([NH2+]C[C@H]2O[C@@H](CO)[C@@H](O)[C@H]2N2CCN(c3cccc(C(F)(F)F)c3)CC2)CC1 ZINC000020465471 523778123 /nfs/dbraw/zinc/77/81/23/523778123.db2.gz HUYWKBIDISEXKX-CLAROIROSA-N 2 1 472.552 1.000 40 0 biogenic,in-vitro JDABMP C[NH+](C)CCCNC(=S)N(CCC[NH+]1CCOCC1)Cc1cc2cc3c(cc2[nH]c1=O)OCO3 ZINC000006198511 554519787 /nfs/dbraw/zinc/51/97/87/554519787.db2.gz WOVQMECBTWZXLL-UHFFFAOYSA-N 2 1 489.642 1.607 40 0 JDABMP COc1ccc2cc(CN(CCC[NH+](C)C)C(=S)NCCC[NH+]3CCOCC3)c(=O)[nH]c2c1 ZINC000020081487 555630097 /nfs/dbraw/zinc/63/00/97/555630097.db2.gz CSRJWKTUMUITBX-UHFFFAOYSA-N 2 1 475.659 1.887 40 0 JDABMP CC[N@@H+](Cc1ccncc1)[C@H]1CN(C(=O)c2cccc(OCCN3CCOCC3)c2)C[C@@H]1O ZINC000257282550 570133400 /nfs/dbraw/zinc/13/34/00/570133400.db2.gz OUEZYZSSCALBCC-ZEQRLZLVSA-N 2 1 454.571 1.500 40 0 JDABMP CCN(Cc1ccncc1)[C@H]1CN(C(=O)c2cccc(OCCN3CCOCC3)c2)C[C@@H]1O ZINC000257282550 570133402 /nfs/dbraw/zinc/13/34/02/570133402.db2.gz OUEZYZSSCALBCC-ZEQRLZLVSA-N 2 1 454.571 1.500 40 0 JDABMP COc1ccc(CCNC(=O)[C@@H]2C[N@@H+](C)C[C@@H]2c2ccc(CNC(=O)C[NH+](C)C)cc2)cc1 ZINC000257325790 570146293 /nfs/dbraw/zinc/14/62/93/570146293.db2.gz WULCQGMQMMWZIH-DNQXCXABSA-N 2 1 452.599 1.877 40 0 JDABMP COc1ccc2[nH]c(=O)c(CN(CCC[NH+]3CCOCC3)C(=S)NCCC[NH+](C)C)cc2c1 ZINC000006198510 554519763 /nfs/dbraw/zinc/51/97/63/554519763.db2.gz IKNBQCXRTRJMAW-UHFFFAOYSA-N 2 1 475.659 1.887 40 0 JDABMP C[NH+](C)CCCN(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C(=S)NCCC[NH+]1CCOCC1 ZINC000006198464 554519774 /nfs/dbraw/zinc/51/97/74/554519774.db2.gz KZLMYFHYRCQBCA-UHFFFAOYSA-N 2 1 489.642 1.607 40 0 JDABMP Cc1nn(C)c(C)c1CN1CCO[C@@](COc2ccc(F)cc2)(CC(=O)N2CC[NH+](C)CC2)C1 ZINC000257213962 570112140 /nfs/dbraw/zinc/11/21/40/570112140.db2.gz CJWCAKNTMWPBIO-VWLOTQADSA-N 2 1 473.593 1.990 40 0 JDABMP COc1ccccc1N1CCC(O)(C[N@@H+]2CC[C@](O)(C[NH+]3CCC(NC(C)=O)CC3)C2)CC1 ZINC000257214634 570112510 /nfs/dbraw/zinc/11/25/10/570112510.db2.gz CMRQZDZARDKVLE-VWLOTQADSA-N 2 1 460.619 1.064 40 0 JDABMP COc1ccccc1N1CCC(O)(C[N@H+]2CC[C@](O)(C[NH+]3CCC(NC(C)=O)CC3)C2)CC1 ZINC000257214634 570112511 /nfs/dbraw/zinc/11/25/11/570112511.db2.gz CMRQZDZARDKVLE-VWLOTQADSA-N 2 1 460.619 1.064 40 0 JDABMP C[NH+]1CCN(c2ccc(NC(=O)CN3CC[N@H+](Cc4ccccc4)C[C@@H]3C(N)=O)cc2)CC1 ZINC000257311222 570141850 /nfs/dbraw/zinc/14/18/50/570141850.db2.gz UIMCBLZAVPGUGD-HSZRJFAPSA-N 2 1 450.587 1.049 40 0 JDABMP C[NH+]1CCN(c2ccc(NC(=O)CN3CC[N@@H+](Cc4ccccc4)C[C@@H]3C(N)=O)cc2)CC1 ZINC000257311222 570141851 /nfs/dbraw/zinc/14/18/51/570141851.db2.gz UIMCBLZAVPGUGD-HSZRJFAPSA-N 2 1 450.587 1.049 40 0 JDABMP O[C@H]1C[N@@H+](Cc2ccc(OCCN3CCOCC3)cc2)C[C@@H]1N1CCN(c2ccccc2)CC1 ZINC000257331403 570148009 /nfs/dbraw/zinc/14/80/09/570148009.db2.gz XSRUUSMFLPORET-SVBPBHIXSA-N 2 1 466.626 1.765 40 0 JDABMP COc1ccccc1N1CCN(C(=O)[C@H]2C[N@H+]3CC[C@@H]2C[C@@H]3Cn2cc(CN(C)C)nn2)CC1 ZINC000008254042 554564565 /nfs/dbraw/zinc/56/45/65/554564565.db2.gz PUIGULDXDFGYKI-FCEUIQTBSA-N 2 1 467.618 1.408 40 0 biogenic,in-vitro JDABMP C[NH+]1CCN(C(=O)CC[C@H]2CNC(=O)[C@@H]3[C@@H](CCN3Cc3cccc(OC(F)(F)F)c3)[N@@H+]2C)CC1 ZINC000022923482 555976106 /nfs/dbraw/zinc/97/61/06/555976106.db2.gz JRBSUMLAMQAOPD-DWLFOUALSA-N 2 1 497.562 1.513 40 0 biogenic,in-vitro JDABMP C[NH+]1CCN(C(=O)CC[C@H]2CNC(=O)[C@@H]3[C@@H](CCN3Cc3cccc(OC(F)(F)F)c3)[N@H+]2C)CC1 ZINC000022923482 555976108 /nfs/dbraw/zinc/97/61/08/555976108.db2.gz JRBSUMLAMQAOPD-DWLFOUALSA-N 2 1 497.562 1.513 40 0 biogenic,in-vitro JDABMP Cc1nn(C)c(C)c1CN1CCO[C@](COc2ccc(F)cc2)(CC(=O)N2CC[NH+](C)CC2)C1 ZINC000257213961 570112184 /nfs/dbraw/zinc/11/21/84/570112184.db2.gz CJWCAKNTMWPBIO-RUZDIDTESA-N 2 1 473.593 1.990 40 0 JDABMP Cc1cc(Nc2cc(N3CC[NH+](C)CC3)nc(CC3CCN(C(=O)[C@H]4CCC[NH2+]C4)CC3)n2)n[nH]1 ZINC000257245391 570121774 /nfs/dbraw/zinc/12/17/74/570121774.db2.gz IPHAQCBALVUKQR-FQEVSTJZSA-N 2 1 481.649 1.784 40 0 JDABMP CCN1CCN(CC(=O)N2CC[C@H](Oc3ccccc3)[C@@H](CC(=O)N3CCN(C)CC3)C2)CC1 ZINC000257256854 570125169 /nfs/dbraw/zinc/12/51/69/570125169.db2.gz KNDYLEYBXCMEFV-UPVQGACJSA-N 2 1 471.646 1.084 40 0 JDABMP C[NH+]1CCN(c2ccc(NC(=O)CN3CC[N@H+](Cc4ccccc4)C[C@H]3C(N)=O)cc2)CC1 ZINC000257311223 570141910 /nfs/dbraw/zinc/14/19/10/570141910.db2.gz UIMCBLZAVPGUGD-QHCPKHFHSA-N 2 1 450.587 1.049 40 0 JDABMP C[NH+]1CCN(c2ccc(NC(=O)CN3CC[N@@H+](Cc4ccccc4)C[C@H]3C(N)=O)cc2)CC1 ZINC000257311223 570141912 /nfs/dbraw/zinc/14/19/12/570141912.db2.gz UIMCBLZAVPGUGD-QHCPKHFHSA-N 2 1 450.587 1.049 40 0 JDABMP Cc1cc(Nc2cc(N3CC[NH+](C)CC3)nc(C[C@H]3CCN(C(=O)C4CC[NH2+]CC4)C3)n2)n[nH]1 ZINC000257325501 570146117 /nfs/dbraw/zinc/14/61/17/570146117.db2.gz WTECZCDOWKVPBA-GOSISDBHSA-N 2 1 467.622 1.394 40 0 JDABMP COc1ccc(CCNC(=O)[C@@H]2C[N@@H+](C)C[C@H]2c2ccc(CNC(=O)C[NH+](C)C)cc2)cc1 ZINC000257325789 570146263 /nfs/dbraw/zinc/14/62/63/570146263.db2.gz WULCQGMQMMWZIH-BJKOFHAPSA-N 2 1 452.599 1.877 40 0 JDABMP COc1ccc2[nH]c(=O)c(CN(CC[NH+](C)C)C(=S)NCCC[NH+]3CCOCC3)cc2c1 ZINC000006198559 525477368 /nfs/dbraw/zinc/47/73/68/525477368.db2.gz AVWOKOIBFDSBPO-UHFFFAOYSA-N 2 1 461.632 1.497 40 0 JDABMP C[NH+]1CCN(C(=O)CC[C@H]2CNC(=O)[C@@H]3[C@@H](CCN3Cc3ccc(C(F)(F)F)cc3)[N@@H+]2C)CC1 ZINC000022923484 555976137 /nfs/dbraw/zinc/97/61/37/555976137.db2.gz IGRRKLKRWGERBU-VWPQPMDRSA-N 2 1 481.563 1.633 40 0 biogenic,in-vitro JDABMP C[NH+]1CCN(C(=O)CC[C@H]2CNC(=O)[C@@H]3[C@@H](CCN3Cc3ccc(C(F)(F)F)cc3)[N@H+]2C)CC1 ZINC000022923484 555976139 /nfs/dbraw/zinc/97/61/39/555976139.db2.gz IGRRKLKRWGERBU-VWPQPMDRSA-N 2 1 481.563 1.633 40 0 biogenic,in-vitro JDABMP COCCNC(=S)NC[C@H]1C[C@@H]2CCN1C[C@@H]2C[N@@H+]1C[C@H]2C[C@H](Cn3c(=O)cccc32)C1 ZINC000012602570 560091167 /nfs/dbraw/zinc/09/11/67/560091167.db2.gz MUIAYGXEIHKOHO-JRSUCEMESA-N 2 1 459.660 1.088 40 0 biogenic,in-vitro JDABMP C[NH+](C)[C@@H]1CC[C@@]2([C@@H](O)CNC(=O)CC[NH+]3CCOCC3)C[C@H](c3ccccc3)C[C@](C)(O2)[C@H]1O ZINC000257283461 570133725 /nfs/dbraw/zinc/13/37/25/570133725.db2.gz OYLIADNWUGSYMT-AJFDNNOYSA-N 2 1 489.657 1.362 40 0 JDABMP CN1CCn2c(C(=O)N3CCC[N@@H+](C)CC3)nnc2C12CC[NH+](Cc1ccc(F)cc1)CC2 ZINC000306128656 570178157 /nfs/dbraw/zinc/17/81/57/570178157.db2.gz HHOKFRURZGWFNG-UHFFFAOYSA-N 2 1 455.582 1.632 40 0 JDABMP CC(=O)N1CC[NH+]([C@@H]2CCC[C@@H](NC(=O)c3ccc(OCC[NH+]4CCCC4)cc3)[C@H]2O)CC1 ZINC000257245933 570121909 /nfs/dbraw/zinc/12/19/09/570121909.db2.gz IRSYQFFGAQLXNW-WXFUMESZSA-N 2 1 458.603 1.337 40 0 JDABMP Cc1cc(Nc2cc(N3CC[NH+](C)CC3)nc(CC3CCN(C(=O)[C@H]4CCCC[NH2+]4)CC3)n2)n[nH]1 ZINC000257315544 570143178 /nfs/dbraw/zinc/14/31/78/570143178.db2.gz VBWWGLIQSHLTSV-HXUWFJFHSA-N 2 1 481.649 1.927 40 0 JDABMP Cc1cc(Nc2cc(N3CC[NH+](C)CC3)nc(C[C@@H]3CCN(C(=O)C4CC[NH2+]CC4)C3)n2)n[nH]1 ZINC000257325502 570146137 /nfs/dbraw/zinc/14/61/37/570146137.db2.gz WTECZCDOWKVPBA-SFHVURJKSA-N 2 1 467.622 1.394 40 0 JDABMP COc1ccc(CCNC(=O)[C@H]2C[N@@H+](C)C[C@H]2c2ccc(CNC(=O)C[NH+](C)C)cc2)cc1 ZINC000257325792 570146171 /nfs/dbraw/zinc/14/61/71/570146171.db2.gz WULCQGMQMMWZIH-ZEQRLZLVSA-N 2 1 452.599 1.877 40 0 JDABMP COc1ccc(CCNC(=O)[C@H]2C[N@@H+](C)C[C@@H]2c2ccc(CNC(=O)C[NH+](C)C)cc2)cc1 ZINC000257325791 570146297 /nfs/dbraw/zinc/14/62/97/570146297.db2.gz WULCQGMQMMWZIH-RPWUZVMVSA-N 2 1 452.599 1.877 40 0 JDABMP COc1ccc(C[N@@H+](C)[C@H]2CN(CC(=O)Nc3ccc(N4CC[NH+](C)CC4)cc3)C[C@@H]2O)cc1 ZINC000257328140 570146912 /nfs/dbraw/zinc/14/69/12/570146912.db2.gz XEIJKRPIDWHVCX-DQEYMECFSA-N 2 1 467.614 1.563 40 0 JDABMP