smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cc(Cn2c[nH+]c3c2C[C@@H](C(=O)[O-])N(C(=O)C(c2ccccc2)c2ccccc2)C3)ccc1[N+](=O)[O-] ZINC000013446901 561713247 /nfs/dbraw/zinc/71/32/47/561713247.db2.gz GUXBVFOQZJATQR-SANMLTNESA-N 0 2 510.550 4.318 1 5 KIBFLN O=[N+]([O-])c1cc(Cl)ccc1Nc1nc(Nc2ccc(Cl)cc2[N+](=O)[O-])nc(N2CCOCC2)n1 ZINC000013831601 561733446 /nfs/dbraw/zinc/73/34/46/561733446.db2.gz OFARNYAOXYWRBB-UHFFFAOYSA-N 0 2 507.294 4.319 1 5 KIBFLN COc1ccc(Cn2c[nH+]c3c2C[C@@H](C(=O)[O-])N(C(=O)C(c2ccc([N+](=O)[O-])cc2)c2ccc([N+](=O)[O-])cc2)C3)cc1C ZINC000026964652 561829983 /nfs/dbraw/zinc/82/99/83/561829983.db2.gz AVMRCXMMAIVHAS-SANMLTNESA-N 0 2 585.573 4.235 1 5 KIBFLN COc1ccc(Cn2c[nH+]c3c2C[C@@H](C(=O)[O-])N(C(=O)C(c2ccccc2)c2ccccc2)C3)cc1[N+](=O)[O-] ZINC000026965146 561829963 /nfs/dbraw/zinc/82/99/63/561829963.db2.gz ROPIHQPYTVGHDI-VWLOTQADSA-N 0 2 526.549 4.018 1 5 KIBFLN CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(c4nnc(SCc5ccc([N+](=O)[O-])cc5)s4)CC3)cc21 ZINC000028528135 561932760 /nfs/dbraw/zinc/93/27/60/561932760.db2.gz RARRSJRHSFKDMS-UHFFFAOYSA-N 0 2 570.628 4.237 1 5 KIBFLN CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(c4nnc(SCc5ccccc5[N+](=O)[O-])s4)CC3)cc21 ZINC000028528808 561933441 /nfs/dbraw/zinc/93/34/41/561933441.db2.gz WFBGBZCCLBHDHG-UHFFFAOYSA-N 0 2 570.628 4.237 1 5 KIBFLN CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(c4nnc(SCc5cccc([N+](=O)[O-])c5)s4)CC3)cc21 ZINC000028528809 561933450 /nfs/dbraw/zinc/93/34/50/561933450.db2.gz XKCXKGKYMSECIO-UHFFFAOYSA-N 0 2 570.628 4.237 1 5 KIBFLN Cn1cc(C(=O)O)c(=O)c2c3ccc(F)c(N4CCN(c5cccc(C(F)(F)F)c5)CC4)c3ncc21 ZINC000028762838 561958566 /nfs/dbraw/zinc/95/85/66/561958566.db2.gz XAYFCWSAMHDMIN-UHFFFAOYSA-N 0 2 500.452 4.269 1 5 KIBFLN C[N@H+]1CCN(c2cc3c(cc2[N+](=O)[O-])c(=O)c(C(=O)[O-])cn3-c2ccc(F)cc2)C[C@@H]1c1ccccc1 ZINC000040873741 562081799 /nfs/dbraw/zinc/08/17/99/562081799.db2.gz CDTCGYREXCFZHW-RUZDIDTESA-N 0 2 502.502 4.229 1 5 KIBFLN C[N@@H+]1CCN(c2cc3c(cc2[N+](=O)[O-])c(=O)c(C(=O)[O-])cn3-c2ccc(F)cc2)C[C@@H]1c1ccccc1 ZINC000040873741 562081797 /nfs/dbraw/zinc/08/17/97/562081797.db2.gz CDTCGYREXCFZHW-RUZDIDTESA-N 0 2 502.502 4.229 1 5 KIBFLN COc1c(N2CCN(c3nnc(-c4ccc([N+](=O)[O-])s4)s3)[C@@H](C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c21 ZINC000044406138 562656767 /nfs/dbraw/zinc/65/67/67/562656767.db2.gz OOXJXVXDRJWBGQ-LBPRGKRZSA-N 0 2 586.627 4.386 1 5 KIBFLN COc1c(N2CCN(c3nnc(-c4ccccc4[N+](=O)[O-])s3)[C@@H](C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c21 ZINC000044430587 562657569 /nfs/dbraw/zinc/65/75/69/562657569.db2.gz ZGOKRLYYMCLRDJ-AWEZNQCLSA-N 0 2 580.598 4.324 1 5 KIBFLN NC(=O)CN(CCCCCC[NH3+])C(=O)CCCCCNC(=O)c1ccc(-c2c3ccc(O)cc3oc3cc(=O)ccc2-3)c(C(=O)[O-])c1 ZINC000049889423 562692118 /nfs/dbraw/zinc/69/21/18/562692118.db2.gz JZCSDKICWYPJOF-UHFFFAOYSA-N 0 2 644.725 4.092 1 5 KIBFLN COc1ccc(-c2ccc(-c3cn(Cc4ccc(C(=O)[O-])cc4[N+](=O)[O-])nn3)cc2)cc1C[NH+]1CCOCC1 ZINC000084653544 562746916 /nfs/dbraw/zinc/74/69/16/562746916.db2.gz YZGMKGBHROIZAV-UHFFFAOYSA-N 0 2 529.553 4.108 1 5 KIBFLN COc1c(O)c2c(=O)cc3c4c5c(cc(=O)c6c(O)c(OC)c(C[C@@H](C)OC(C)=O)c(c(c1C[C@@H](C)OC(C)=O)c24)c65)OCO3 ZINC000084669116 562747881 /nfs/dbraw/zinc/74/78/81/562747881.db2.gz AAWYBWDUDOICBF-CHWSQXEVSA-N 0 2 618.591 4.041 1 5 KIBFLN CC[C@H](C)[C@H](OCc1ccccc1)[C@H]1C([N+](=O)[O-])[C@H](c2ccccc2)[NH2+][C@@H]1C(=O)NCCCCCC(=O)[O-] ZINC000095593805 562776310 /nfs/dbraw/zinc/77/63/10/562776310.db2.gz ZGGRBJZCUULLTI-UZXVECFESA-N 0 2 525.646 4.354 1 5 KIBFLN CC[C@H](C)[C@H](OCc1ccccc1)[C@@H]1[C@@H](C(=O)NCCCCCC(=O)[O-])[NH2+][C@@H](c2ccccc2)[C@H]1[N+](=O)[O-] ZINC000095593805 562776309 /nfs/dbraw/zinc/77/63/09/562776309.db2.gz ZGGRBJZCUULLTI-UZXVECFESA-N 0 2 525.646 4.354 1 5 KIBFLN CC[C@H](C)[C@H](OCc1ccccc1)[C@H]1C([N+](=O)[O-])[C@H](c2ccccc2)[NH2+][C@]1(C)C(=O)NCCCCC(=O)[O-] ZINC000095596072 562776861 /nfs/dbraw/zinc/77/68/61/562776861.db2.gz NNZKSFDPIUDSQY-XJIXUFHVSA-N 0 2 525.646 4.354 1 5 KIBFLN CC[C@H](C)[C@H](OCc1ccccc1)[C@H]1[C@H]([N+](=O)[O-])[C@H](c2ccccc2)[NH2+][C@]1(C)C(=O)NCCCCC(=O)[O-] ZINC000095596072 562776860 /nfs/dbraw/zinc/77/68/60/562776860.db2.gz NNZKSFDPIUDSQY-XJIXUFHVSA-N 0 2 525.646 4.354 1 5 KIBFLN CS(=O)(=O)c1ccc(C(=O)N2CCC(C(=O)N(Cc3ccccc3)c3ccccc3)CC2)cc1[N+](=O)[O-] ZINC000095603870 562780731 /nfs/dbraw/zinc/78/07/31/562780731.db2.gz ZRCCDABIDPLCKN-UHFFFAOYSA-N 0 2 521.595 4.084 1 5 KIBFLN O=C([O-])c1c2sc3ccccc3n2c2cc(N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)c([N+](=O)[O-])cc2c1=O ZINC000101149999 562809478 /nfs/dbraw/zinc/80/94/78/562809478.db2.gz PXHICLCRQNQAHV-UHFFFAOYSA-N 0 2 558.572 4.325 1 5 KIBFLN CCN(CC)C(=O)[C@@H]1CCCN(c2cc3c(cc2[N+](=O)[O-])c(=O)c(C(=O)O)c2sc4ccccc4n23)C1 ZINC000101465571 562810833 /nfs/dbraw/zinc/81/08/33/562810833.db2.gz GLAMRIWTSKFFTJ-OAHLLOKOSA-N 0 2 522.583 4.359 1 5 KIBFLN CCN(CC)C(=O)[C@H]1CCCN(c2cc3c(cc2[N+](=O)[O-])c(=O)c(C(=O)O)c2sc4ccccc4n23)C1 ZINC000101465577 562810856 /nfs/dbraw/zinc/81/08/56/562810856.db2.gz GLAMRIWTSKFFTJ-HNNXBMFYSA-N 0 2 522.583 4.359 1 5 KIBFLN O=C(O)c1cn(C2CC2)c2cc(N3CCN(c4nnc(SCC(=O)c5ccc([N+](=O)[O-])cc5)s4)CC3)c(F)cc2c1=O ZINC000103185873 562815438 /nfs/dbraw/zinc/81/54/38/562815438.db2.gz WELPGQSGAOLFRK-UHFFFAOYSA-N 0 2 610.649 4.235 1 5 KIBFLN O=C([O-])c1cn(C2CC2)c2cc(N3CCN(C(=O)C[NH+]4CCN(c5nc6ccccc6c6ccccc65)CC4)CC3)c(F)cc2c1=O ZINC000103264616 562821994 /nfs/dbraw/zinc/82/19/94/562821994.db2.gz BGDMWNDYZNMDPR-UHFFFAOYSA-N 0 2 634.712 4.346 1 5 KIBFLN O=c1[nH]c(SCc2ccc([N+](=O)[O-])cc2)nc(Cc2cc(F)cc(F)c2)c1I ZINC000222024555 562879499 /nfs/dbraw/zinc/87/94/99/562879499.db2.gz NOAVZRNITIPDEL-UHFFFAOYSA-N 0 2 515.279 4.444 1 5 KIBFLN O=c1[nH]c(SCCOc2ccc([N+](=O)[O-])cc2)nc(Cc2cc(F)cc(F)c2)c1I ZINC000222026538 562879483 /nfs/dbraw/zinc/87/94/83/562879483.db2.gz SKPYBSLGDYGORZ-UHFFFAOYSA-N 0 2 545.305 4.323 1 5 KIBFLN O=c1[nH]c(SCCOc2ccc([N+](=O)[O-])cc2)nc(Cc2ccccc2)c1I ZINC000222057702 562879497 /nfs/dbraw/zinc/87/94/97/562879497.db2.gz UOLZGACOTHKNBJ-UHFFFAOYSA-N 0 2 509.325 4.045 1 5 KIBFLN COc1ccc(Cc2nc(SCCOc3ccc([N+](=O)[O-])cc3)[nH]c(=O)c2I)cc1OC ZINC000653708697 562907980 /nfs/dbraw/zinc/90/79/80/562907980.db2.gz UMYOMXRBBGAMJZ-UHFFFAOYSA-N 0 2 569.377 4.474 1 5 KIBFLN