smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCOC(=O)c1cc2c(cc(OC)c(O)c2C[NH+]2CCCC2)nc1C[S@](=O)c1ccccn1 ZINC000040379529 563137229 /nfs/dbraw/zinc/13/72/29/563137229.db2.gz QGUOSMAQWACDSF-MGBGTMOVSA-N 1 0 469.563 3.424 1 10 JGCFRO CCOC(=O)c1cc2c(cc(OC)c(O)c2C[NH+]2CCCC2)nc1C[S@@](=O)c1ccccn1 ZINC000040379528 563137239 /nfs/dbraw/zinc/13/72/39/563137239.db2.gz QGUOSMAQWACDSF-XIFFEERXSA-N 1 0 469.563 3.424 1 10 JGCFRO c1ccc(Cn2nnnc2[C@@H](c2ccc(N3CCOCC3)cc2)N2CCC[N@@H+](C3CCC3)CC2)cc1 ZINC000058582581 563207844 /nfs/dbraw/zinc/20/78/44/563207844.db2.gz WKYCTQVNRAEEPL-HHHXNRCGSA-N 1 0 487.652 3.208 1 10 JGCFRO CC(=O)Nc1ccc(-c2ccnc3c2C[C@H](C(=O)NCc2ccc(N4CC[NH+](C)CC4)cc2)O3)cc1 ZINC000061905856 563210399 /nfs/dbraw/zinc/21/03/99/563210399.db2.gz WNVQXVJXZJYQJY-AREMUKBSSA-N 1 0 485.588 3.079 3 10 JGCFRO [NH3+]CCCn1c2c(c3ccc([N+](=O)[O-])cc3c1=O)C(=O)c1cc(I)ccc1-2 ZINC000028711249 563076388 /nfs/dbraw/zinc/07/63/88/563076388.db2.gz DRMHTVOZXNPRMV-UHFFFAOYSA-N 1 0 475.242 3.075 1 10 JGCFRO CNC(=O)c1cccc2c(Nc3ccc(NS(C)(=O)=O)cc3OC)c3ccc(N)cc3[nH+]c12 ZINC000029347683 563101404 /nfs/dbraw/zinc/10/14/04/563101404.db2.gz HLDJAOAMULWYBV-UHFFFAOYSA-N 1 0 465.535 3.454 1 10 JGCFRO CO[C@@H]1[C@H]([NH3+])C[C@H]2O[C@]1(C)n1c3ccc(O)c(O)c3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4=O ZINC000040421322 563141517 /nfs/dbraw/zinc/14/15/17/563141517.db2.gz MPFXTYXHOXVKPU-YWVZRHFBSA-N 1 0 498.495 3.145 1 10 in-vitro JGCFRO COc1ccc(N2CCOCC2)c2cc(C(=O)Nc3ccc(C[NH+]4CCC(O)CC4)cc3)oc21 ZINC000049051164 563200005 /nfs/dbraw/zinc/20/00/05/563200005.db2.gz WJZOLYDKZBLMIO-UHFFFAOYSA-N 1 0 465.550 3.487 1 10 JGCFRO COc1ccc(N2CC[NH+](C[C@H](O)CN3CCC(c4ccccc4)(c4ccccc4)C3=O)CC2)cc1 ZINC000053151150 563205011 /nfs/dbraw/zinc/20/50/11/563205011.db2.gz VJBNDAYBGOHBHM-MHZLTWQESA-N 1 0 485.628 3.397 1 10 JGCFRO COc1ccc(N2CC[NH+](C[C@@H](O)CN3CCC(c4ccccc4)(c4ccccc4)C3=O)CC2)cc1 ZINC000053151151 563205102 /nfs/dbraw/zinc/20/51/02/563205102.db2.gz VJBNDAYBGOHBHM-HHHXNRCGSA-N 1 0 485.628 3.397 1 10 JGCFRO COc1cc(C[C@H]2[NH2+]CCc3cc(O)c(O)c(I)c32)cc(OC)c1OC ZINC000013449117 562964549 /nfs/dbraw/zinc/96/45/49/562964549.db2.gz RHEGWTHJUCANNE-GFCCVEGCSA-N 1 0 471.291 3.158 1 10 JGCFRO CN(C)c1ccc(CNC(=O)[C@H](Cc2ccccc2)NC(=O)Nc2ccc(C(N)=[NH2+])cc2)cc1 ZINC000013489419 562968630 /nfs/dbraw/zinc/96/86/30/562968630.db2.gz ZAYODXWDAFOKRU-QHCPKHFHSA-N 1 0 458.566 3.086 1 10 JGCFRO COc1cc2c3c(n(CCC[NH2+]CCO)c(=O)c2cc1OC)-c1ccc2ccccc2c1C3=O ZINC000027198079 563041293 /nfs/dbraw/zinc/04/12/93/563041293.db2.gz AWMPFQTVFXVWNT-UHFFFAOYSA-N 1 0 458.514 3.355 1 10 JGCFRO C/C(CCc1cc[nH+]c(N)c1)=C(/CO)C[C@@]12O[C@]1(C(=O)OC1CCCC1)C(=O)c1ccccc1C2=O ZINC000085592712 291491137 /nfs/dbraw/zinc/49/11/37/291491137.db2.gz KJBSRKNOGCNOQM-UYUBVUQESA-N 1 0 490.556 3.368 1 10 biogenic,in-vitro JGCFRO CN(C)c1ccc(CNC(=O)[C@@H](Cc2ccccc2)NC(=O)Nc2ccc(C(N)=[NH2+])cc2)cc1 ZINC000013489418 562968639 /nfs/dbraw/zinc/96/86/39/562968639.db2.gz ZAYODXWDAFOKRU-HSZRJFAPSA-N 1 0 458.566 3.086 1 10 JGCFRO COc1cc2c3c(n(CCCNC4=[NH+]CCS4)c(=O)c2cc1OC)-c1cc2c(cc1C3=O)OCO2 ZINC000035064628 563118698 /nfs/dbraw/zinc/11/86/98/563118698.db2.gz DQYCJXSRAZYJMJ-UHFFFAOYSA-N 1 0 493.541 3.041 1 10 JGCFRO COc1cc(C[C@@H]2[NH2+]CCc3cc(O)c(O)c(I)c32)cc(OC)c1OC ZINC000013449114 562964528 /nfs/dbraw/zinc/96/45/28/562964528.db2.gz RHEGWTHJUCANNE-LBPRGKRZSA-N 1 0 471.291 3.158 1 10 JGCFRO COC(=O)c1c(OCc2ccccn2)cc(=O)n2c1CC[N@H+](Cc1ccc3c(c1)CCCN3C)CC2 ZINC000020351021 563016005 /nfs/dbraw/zinc/01/60/05/563016005.db2.gz BDVTYSHIMFVZLG-UHFFFAOYSA-N 1 0 488.588 3.050 1 10 JGCFRO CS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3ccccc32)c(NC[C@@H](O)CO)c1 ZINC000027194761 563041131 /nfs/dbraw/zinc/04/11/31/563041131.db2.gz ICHTXPOQRBYDHK-MRXNPFEDSA-N 1 0 452.536 3.268 1 10 JGCFRO O=C1CNC(=O)N1CCS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3ccccc32)cc1 ZINC000026851181 563037373 /nfs/dbraw/zinc/03/73/73/563037373.db2.gz CRSCDCDEFLIINF-UHFFFAOYSA-N 1 0 475.530 3.425 1 10 JGCFRO C[NH+]1CCN(c2ccc(CNC(=O)[C@]3(C)Cc4c(nccc4-c4ccc5c(c4)OCO5)O3)cc2)CC1 ZINC000061906200 563210420 /nfs/dbraw/zinc/21/04/20/563210420.db2.gz QZVXLMQUFQARSD-NDEPHWFRSA-N 1 0 486.572 3.239 3 10 JGCFRO COc1ccc(-c2c[nH]c3c2C(=O)c2c(c(CC[NH3+])cn2S(=O)(=O)c2ccc(C)cc2)C3=O)cc1 ZINC000045289470 563184696 /nfs/dbraw/zinc/18/46/96/563184696.db2.gz CRTDLDYMKUZREC-UHFFFAOYSA-N 1 0 489.553 3.314 1 10 JGCFRO CC(=O)Nc1ccc(-c2ccnc3c2C[C@](C)(C(=O)NCc2ccc(N4CC[NH+](C)CC4)cc2)O3)cc1 ZINC000061898374 563209906 /nfs/dbraw/zinc/20/99/06/563209906.db2.gz QSVLURMWXSFVOU-GDLZYMKVSA-N 1 0 499.615 3.469 3 10 JGCFRO C[NH+](C)CCNC(=O)c1cccc2c1nc1ccccc1c2Nc1ccc(S(N)(=O)=O)cc1 ZINC000031829827 563108533 /nfs/dbraw/zinc/10/85/33/563108533.db2.gz NYGXRFGYCRYUOJ-UHFFFAOYSA-N 1 0 463.563 3.070 1 10 JGCFRO C[NH+]1CCN(c2ccc(CNC(=O)[C@@]3(C)Cc4c(nccc4-c4ccc5c(c4)OCO5)O3)cc2)CC1 ZINC000061906199 563210440 /nfs/dbraw/zinc/21/04/40/563210440.db2.gz QZVXLMQUFQARSD-MUUNZHRXSA-N 1 0 486.572 3.239 3 10 JGCFRO [NH3+]COc1cc(CCC(=O)C[C@H](O)CCc2cc(O)c(O)c(OC3CCCC3)c2)ccc1O ZINC000085625567 560069373 /nfs/dbraw/zinc/06/93/73/560069373.db2.gz MXWZUDVRVSFQNU-LJQANCHMSA-N 1 0 459.539 3.305 1 10 biogenic,in-vitro JGCFRO COc1cc(C[C@@H]2[NH2+]CCc3c(I)c(O)c(O)cc32)cc(OC)c1OC ZINC000013449108 562964568 /nfs/dbraw/zinc/96/45/68/562964568.db2.gz WLHLKVDHKQZIAY-ZDUSSCGKSA-N 1 0 471.291 3.158 1 10 JGCFRO COc1ccc(N2CC[NH+](CCC(=O)NCc3nc4ccccc4c(=O)n3-c3ccccc3)CC2)cc1 ZINC000029123378 563094262 /nfs/dbraw/zinc/09/42/62/563094262.db2.gz DYEKEPVWORAHNG-UHFFFAOYSA-N 1 0 497.599 3.223 1 10 JGCFRO O=C(NCC[NH2+]CCCNC(=O)c1cc(-c2ccccc2)nc2ccccc21)c1cccc(O)c1O ZINC000001856882 562923572 /nfs/dbraw/zinc/92/35/72/562923572.db2.gz UNLNFLGMEOHGGY-UHFFFAOYSA-N 1 0 484.556 3.453 1 10 JGCFRO CC[C@]1(O)c2cc3n(c(=O)c2COC1=O)Cc1cc2c(ccc(O)c2C[NH2+]C2CCCCC2)nc1-3 ZINC000003794500 562928201 /nfs/dbraw/zinc/92/82/01/562928201.db2.gz FYIHCJZMJODENF-MHZLTWQESA-N 1 0 475.545 3.208 1 10 JGCFRO COc1cc(C[C@H]2[NH2+]CCc3c(I)c(O)c(O)cc32)cc(OC)c1OC ZINC000013449111 562964534 /nfs/dbraw/zinc/96/45/34/562964534.db2.gz WLHLKVDHKQZIAY-CYBMUJFWSA-N 1 0 471.291 3.158 1 10 JGCFRO COc1cc2c3c(n(CCC[N+](C)(C)C)c(=O)c2cc1OC)-c1cc2c(cc1C3=O)OCO2 ZINC000026975816 563038480 /nfs/dbraw/zinc/03/84/80/563038480.db2.gz XSZISQYRLINCGC-UHFFFAOYSA-N 1 0 451.499 3.055 1 10 JGCFRO COc1ccc(S(=O)(=O)NCc2cc(C[NH+]3CCCC3)c([O-])c(C[NH+]3CCCC3)c2)cc1 ZINC000034315595 563113177 /nfs/dbraw/zinc/11/31/77/563113177.db2.gz SYZGIWXQGIBJGN-UHFFFAOYSA-N 1 0 459.612 3.071 1 10 investigational JGCFRO COc1ccc(-c2c[nH]c3c2C(=O)c2c(CC[NH3+])cn(S(=O)(=O)c4ccc(C)cc4)c2C3=O)cc1 ZINC000045290011 563184736 /nfs/dbraw/zinc/18/47/36/563184736.db2.gz VWQXQJKLMMDOSY-UHFFFAOYSA-N 1 0 489.553 3.314 1 10 JGCFRO COC(=O)[C@]12O[C@@]1(C/C(CO)=C(\C)CCc1cc[nH+]c(N)c1)C(=O)c1cccc(CC(C)C)c1C2=O ZINC000085592689 560065601 /nfs/dbraw/zinc/06/56/01/560065601.db2.gz HZIJBAOCDDDGND-IKGCTUPYSA-N 1 0 492.572 3.254 1 10 biogenic,in-vitro JGCFRO [NH3+]COc1cc(CCC(=O)C[C@H](O)CCc2cc(O)c(O)c(OCc3cccc(O)c3)c2)ccc1O ZINC000085625489 560069365 /nfs/dbraw/zinc/06/93/65/560069365.db2.gz FOKQPRBBTHCTKN-JOCHJYFZSA-N 1 0 497.544 3.269 1 10 biogenic,in-vitro JGCFRO NC(=O)C[C@@H](NC(=O)c1ccccc1)c1ccc(N2CCC([NH+]3CCCC3)CC2)c([N+](=O)[O-])c1 ZINC000015937490 563012359 /nfs/dbraw/zinc/01/23/59/563012359.db2.gz XDMZMNDAXKOSNN-OAQYLSRUSA-N 1 0 465.554 3.006 3 10 JGCFRO CC(=O)Nc1ccc(-c2ccnc3c2C[C@@H](C(=O)NCc2ccc(N4CC[NH+](C)CC4)cc2)O3)cc1 ZINC000061905857 563210377 /nfs/dbraw/zinc/21/03/77/563210377.db2.gz WNVQXVJXZJYQJY-SANMLTNESA-N 1 0 485.588 3.079 3 10 JGCFRO NC(=O)C[C@H](NC(=O)c1ccccc1)c1ccc(N2CCC([NH+]3CCCC3)CC2)c([N+](=O)[O-])c1 ZINC000015937491 563012395 /nfs/dbraw/zinc/01/23/95/563012395.db2.gz XDMZMNDAXKOSNN-NRFANRHFSA-N 1 0 465.554 3.006 3 10 JGCFRO CS(=O)(=O)NCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3ccccc32)cc1 ZINC000026850541 563037343 /nfs/dbraw/zinc/03/73/43/563037343.db2.gz SYQHAASFZBKGIS-UHFFFAOYSA-N 1 0 470.576 3.423 1 10 JGCFRO CS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3ccccc32)c(NC[C@H](O)CO)c1 ZINC000027194767 563041150 /nfs/dbraw/zinc/04/11/50/563041150.db2.gz ICHTXPOQRBYDHK-INIZCTEOSA-N 1 0 452.536 3.268 1 10 JGCFRO CC(=O)Nc1ccc(-c2ccnc3c2C[C@@](C)(C(=O)NCc2ccc(N4CC[NH+](C)CC4)cc2)O3)cc1 ZINC000061898373 563209928 /nfs/dbraw/zinc/20/99/28/563209928.db2.gz QSVLURMWXSFVOU-LJAQVGFWSA-N 1 0 499.615 3.469 3 10 JGCFRO