smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COC(=O)[C@@H]1C[C@H](O)C[N@@H+]1Cc1ccc(N2CCOCC2)cc1 ZINC000093441358 415544597 /nfs/dbraw/zinc/54/45/97/415544597.db2.gz AJGBCFHDYXDNJE-HOTGVXAUSA-N 1 2 320.389 0.631 10 10 DCCELO COC(=O)[C@@H]1C[C@H](O)C[N@H+]1Cc1ccc(N2CCOCC2)cc1 ZINC000093441358 415544604 /nfs/dbraw/zinc/54/46/04/415544604.db2.gz AJGBCFHDYXDNJE-HOTGVXAUSA-N 1 2 320.389 0.631 10 10 DCCELO CO[C@H]1CS(=O)(=O)C[C@H]1[NH2+]Cc1ccc(F)c(F)c1O ZINC000703286117 667076606 /nfs/dbraw/zinc/07/66/06/667076606.db2.gz NADSTSYRNSAPMF-ZJUUUORDSA-N 1 2 307.318 0.572 10 10 DCCELO CO[C@@H]1CS(=O)(=O)C[C@@H]1[NH2+]Cc1ccc(F)c(F)c1O ZINC000703286114 667076806 /nfs/dbraw/zinc/07/68/06/667076806.db2.gz NADSTSYRNSAPMF-VHSXEESVSA-N 1 2 307.318 0.572 10 10 DCCELO CN(C)c1ccc(CNC(=O)NC[C@H]2C[N@H+](C)CCO2)cc1 ZINC000104766174 194036470 /nfs/dbraw/zinc/03/64/70/194036470.db2.gz DHPWDOYYQNZWAQ-HNNXBMFYSA-N 1 2 306.410 0.882 10 10 DCCELO CN(C)c1ccc(CNC(=O)NC[C@H]2C[N@@H+](C)CCO2)cc1 ZINC000104766174 194036472 /nfs/dbraw/zinc/03/64/72/194036472.db2.gz DHPWDOYYQNZWAQ-HNNXBMFYSA-N 1 2 306.410 0.882 10 10 DCCELO CS(=O)(=O)N[C@H]1CC[N@H+](Cc2cc(F)cc(F)c2O)C1 ZINC000708386424 939420112 /nfs/dbraw/zinc/42/01/12/939420112.db2.gz VAPTTXXQDRLVHN-JTQLQIEISA-N 1 2 306.334 0.794 10 10 DCCELO CS(=O)(=O)N[C@H]1CC[N@@H+](Cc2cc(F)cc(F)c2O)C1 ZINC000708386424 939420114 /nfs/dbraw/zinc/42/01/14/939420114.db2.gz VAPTTXXQDRLVHN-JTQLQIEISA-N 1 2 306.334 0.794 10 10 DCCELO CC(=O)c1cc(Cl)cc(C[N@H+]2CC[C@@](O)(C(N)=O)C2)c1O ZINC000285004968 415607402 /nfs/dbraw/zinc/60/74/02/415607402.db2.gz LSLKXFXYAQKPNY-AWEZNQCLSA-N 1 2 312.753 0.670 10 10 DCCELO Cc1cc(Cl)cc(C[N@@H+]2CCN3C(=O)C(=O)NC[C@H]3C2)c1O ZINC000180692219 524867211 /nfs/dbraw/zinc/86/72/11/524867211.db2.gz VCUOGCHTUHISHG-LBPRGKRZSA-N 1 2 323.780 0.497 10 10 DCCELO Cc1cc(Cl)cc(C[N@H+]2CCN3C(=O)C(=O)NC[C@H]3C2)c1O ZINC000180692219 524867220 /nfs/dbraw/zinc/86/72/20/524867220.db2.gz VCUOGCHTUHISHG-LBPRGKRZSA-N 1 2 323.780 0.497 10 10 DCCELO C[C@H]1CN(C(=O)c2cccc(O)c2O)C[C@@H]1[NH+]1CCOCC1 ZINC000187146614 396364340 /nfs/dbraw/zinc/36/43/40/396364340.db2.gz CTXHIFMQXKNYRE-AAEUAGOBSA-N 1 2 306.362 0.891 10 10 DCCELO CC(=O)c1cc(F)cc(C[N@@H+]2CC[C@H]3OCC(=O)N[C@@H]3C2)c1O ZINC000373975514 527211196 /nfs/dbraw/zinc/21/11/96/527211196.db2.gz HQHNFDALNSPTIN-ZIAGYGMSSA-N 1 2 322.336 0.823 10 10 DCCELO CC(=O)c1cc(F)cc(C[N@H+]2CC[C@H]3OCC(=O)N[C@@H]3C2)c1O ZINC000373975514 527211201 /nfs/dbraw/zinc/21/12/01/527211201.db2.gz HQHNFDALNSPTIN-ZIAGYGMSSA-N 1 2 322.336 0.823 10 10 DCCELO CN(C)c1ccc(CNC(=O)C[N@@H+]2CCCN(C)C(=O)C2)cc1 ZINC000191133950 416285413 /nfs/dbraw/zinc/28/54/13/416285413.db2.gz WCICHKZDKICQLE-UHFFFAOYSA-N 1 2 318.421 0.533 10 10 DCCELO CN(C)c1ccc(CNC(=O)C[N@H+]2CCCN(C)C(=O)C2)cc1 ZINC000191133950 416285417 /nfs/dbraw/zinc/28/54/17/416285417.db2.gz WCICHKZDKICQLE-UHFFFAOYSA-N 1 2 318.421 0.533 10 10 DCCELO COC(=O)[C@H]1C[C@@H](O)C[N@@H+]1Cc1ccc(N2CCOCC2)cc1 ZINC000187566974 533540825 /nfs/dbraw/zinc/54/08/25/533540825.db2.gz AJGBCFHDYXDNJE-HZPDHXFCSA-N 1 2 320.389 0.631 10 10 DCCELO COC(=O)[C@H]1C[C@@H](O)C[N@H+]1Cc1ccc(N2CCOCC2)cc1 ZINC000187566974 533540831 /nfs/dbraw/zinc/54/08/31/533540831.db2.gz AJGBCFHDYXDNJE-HZPDHXFCSA-N 1 2 320.389 0.631 10 10 DCCELO COC(=O)[C@H]1C[C@H](O)C[N@@H+]1Cc1ccc(N2CCOCC2)cc1 ZINC000188615440 533548666 /nfs/dbraw/zinc/54/86/66/533548666.db2.gz AJGBCFHDYXDNJE-JKSUJKDBSA-N 1 2 320.389 0.631 10 10 DCCELO COC(=O)[C@H]1C[C@H](O)C[N@H+]1Cc1ccc(N2CCOCC2)cc1 ZINC000188615440 533548673 /nfs/dbraw/zinc/54/86/73/533548673.db2.gz AJGBCFHDYXDNJE-JKSUJKDBSA-N 1 2 320.389 0.631 10 10 DCCELO C[C@H]1CN(C(=O)c2cccc(O)c2O)C[C@H]1[NH+]1CCOCC1 ZINC000187146650 396364629 /nfs/dbraw/zinc/36/46/29/396364629.db2.gz CTXHIFMQXKNYRE-WCQYABFASA-N 1 2 306.362 0.891 10 10 DCCELO CN(C)c1ccc2c(c1)OCCN2C[C@H](O)C[NH+]1CCOCC1 ZINC000119430001 667135330 /nfs/dbraw/zinc/13/53/30/667135330.db2.gz PYEHPQQEHZXQSC-OAHLLOKOSA-N 1 2 321.421 0.645 10 10 DCCELO Cc1ccc(C(=O)N2CC[C@@H]([NH+]3CCOCC3)C2)c(O)c1O ZINC000182514779 237272540 /nfs/dbraw/zinc/27/25/40/237272540.db2.gz MRSKTLMGWWOILO-GFCCVEGCSA-N 1 2 306.362 0.953 10 10 DCCELO C[C@@H]1CN(C(=O)c2cccc(O)c2O)C[C@H]1[NH+]1CCOCC1 ZINC000187146634 396364443 /nfs/dbraw/zinc/36/44/43/396364443.db2.gz CTXHIFMQXKNYRE-DGCLKSJQSA-N 1 2 306.362 0.891 10 10 DCCELO CC(=O)c1cc(Cl)cc(C[N@H+]2CC[C@](O)(C(N)=O)C2)c1O ZINC000285004974 415604746 /nfs/dbraw/zinc/60/47/46/415604746.db2.gz LSLKXFXYAQKPNY-CQSZACIVSA-N 1 2 312.753 0.670 10 10 DCCELO CO[C@H]1CS(=O)(=O)C[C@@H]1[NH2+]Cc1ccc(F)c(F)c1O ZINC000703286110 667076565 /nfs/dbraw/zinc/07/65/65/667076565.db2.gz NADSTSYRNSAPMF-UWVGGRQHSA-N 1 2 307.318 0.572 10 10 DCCELO COc1ccc(N(C)C[C@H](O)C[NH+]2CCOCC2)c(OC)c1 ZINC000131731036 669679603 /nfs/dbraw/zinc/67/96/03/669679603.db2.gz MFEWHGTXGSEZRC-ZDUSSCGKSA-N 1 2 310.394 0.833 10 10 DCCELO Cc1cc(Cl)cc(C[N@@H+]2CCN3C(=O)C(=O)NC[C@@H]3C2)c1O ZINC000180692200 524864572 /nfs/dbraw/zinc/86/45/72/524864572.db2.gz VCUOGCHTUHISHG-GFCCVEGCSA-N 1 2 323.780 0.497 10 10 DCCELO Cc1cc(Cl)cc(C[N@H+]2CCN3C(=O)C(=O)NC[C@@H]3C2)c1O ZINC000180692200 524864580 /nfs/dbraw/zinc/86/45/80/524864580.db2.gz VCUOGCHTUHISHG-GFCCVEGCSA-N 1 2 323.780 0.497 10 10 DCCELO Cc1ccc(C(=O)NC[C@H]2C[N@@H+](C3CC3)CCO2)c(O)c1O ZINC000179500563 237248640 /nfs/dbraw/zinc/24/86/40/237248640.db2.gz PEWHJXBGLRAAHS-LBPRGKRZSA-N 1 2 306.362 0.999 10 10 DCCELO Cc1ccc(C(=O)NC[C@H]2C[N@H+](C3CC3)CCO2)c(O)c1O ZINC000179500563 237248652 /nfs/dbraw/zinc/24/86/52/237248652.db2.gz PEWHJXBGLRAAHS-LBPRGKRZSA-N 1 2 306.362 0.999 10 10 DCCELO COc1c(O)c(C[N@@H+]2CCN3CCOC[C@@H]3C2)ccc1[N+](=O)[O-] ZINC000375717083 533442050 /nfs/dbraw/zinc/44/20/50/533442050.db2.gz FFIXNUICTNDISN-LBPRGKRZSA-N 1 2 323.349 0.825 10 10 DCCELO COc1c(O)c(C[N@H+]2CCN3CCOC[C@@H]3C2)ccc1[N+](=O)[O-] ZINC000375717083 533442055 /nfs/dbraw/zinc/44/20/55/533442055.db2.gz FFIXNUICTNDISN-LBPRGKRZSA-N 1 2 323.349 0.825 10 10 DCCELO Cc1ccc(C(=O)NC[C@@H]2C[N@@H+](C3CC3)CCO2)c(O)c1O ZINC000179500557 237247809 /nfs/dbraw/zinc/24/78/09/237247809.db2.gz PEWHJXBGLRAAHS-GFCCVEGCSA-N 1 2 306.362 0.999 10 10 DCCELO Cc1ccc(C(=O)NC[C@@H]2C[N@H+](C3CC3)CCO2)c(O)c1O ZINC000179500557 237247817 /nfs/dbraw/zinc/24/78/17/237247817.db2.gz PEWHJXBGLRAAHS-GFCCVEGCSA-N 1 2 306.362 0.999 10 10 DCCELO COc1c(O)c(C[N@@H+]2CCN3CCOC[C@H]3C2)ccc1[N+](=O)[O-] ZINC000375717077 533442637 /nfs/dbraw/zinc/44/26/37/533442637.db2.gz FFIXNUICTNDISN-GFCCVEGCSA-N 1 2 323.349 0.825 10 10 DCCELO COc1c(O)c(C[N@H+]2CCN3CCOC[C@H]3C2)ccc1[N+](=O)[O-] ZINC000375717077 533442638 /nfs/dbraw/zinc/44/26/38/533442638.db2.gz FFIXNUICTNDISN-GFCCVEGCSA-N 1 2 323.349 0.825 10 10 DCCELO CN(C)c1ccc(CN(C)C(=O)C[N@@H+]2CCNC(=O)CC2)cc1 ZINC000125655572 415866334 /nfs/dbraw/zinc/86/63/34/415866334.db2.gz VTZMNZRCAPVCEV-UHFFFAOYSA-N 1 2 318.421 0.533 10 10 DCCELO CN(C)c1ccc(CN(C)C(=O)C[N@H+]2CCNC(=O)CC2)cc1 ZINC000125655572 415866339 /nfs/dbraw/zinc/86/63/39/415866339.db2.gz VTZMNZRCAPVCEV-UHFFFAOYSA-N 1 2 318.421 0.533 10 10 DCCELO COc1ccc(N(C)C[C@@H](O)C[NH+]2CCOCC2)c(OC)c1 ZINC000131731263 669679734 /nfs/dbraw/zinc/67/97/34/669679734.db2.gz MFEWHGTXGSEZRC-CYBMUJFWSA-N 1 2 310.394 0.833 10 10 DCCELO CS(=O)(=O)N[C@@H]1CC[N@H+](Cc2cc(F)cc(F)c2O)C1 ZINC000708386431 939420302 /nfs/dbraw/zinc/42/03/02/939420302.db2.gz VAPTTXXQDRLVHN-SNVBAGLBSA-N 1 2 306.334 0.794 10 10 DCCELO CS(=O)(=O)N[C@@H]1CC[N@@H+](Cc2cc(F)cc(F)c2O)C1 ZINC000708386431 939420304 /nfs/dbraw/zinc/42/03/04/939420304.db2.gz VAPTTXXQDRLVHN-SNVBAGLBSA-N 1 2 306.334 0.794 10 10 DCCELO C[C@@H]1CN(C(=O)c2cccc(O)c2O)C[C@@H]1[NH+]1CCOCC1 ZINC000187146596 396364435 /nfs/dbraw/zinc/36/44/35/396364435.db2.gz CTXHIFMQXKNYRE-YPMHNXCESA-N 1 2 306.362 0.891 10 10 DCCELO CN(C)c1ccc(CNC(=O)C[N@@H+]2CCNC(=O)CC2)cc1 ZINC000054258715 415321714 /nfs/dbraw/zinc/32/17/14/415321714.db2.gz FHMAIXDZHVAZDE-UHFFFAOYSA-N 1 2 304.394 0.191 10 10 DCCELO CN(C)c1ccc(CNC(=O)C[N@H+]2CCNC(=O)CC2)cc1 ZINC000054258715 415321724 /nfs/dbraw/zinc/32/17/24/415321724.db2.gz FHMAIXDZHVAZDE-UHFFFAOYSA-N 1 2 304.394 0.191 10 10 DCCELO CS(=O)(=O)N1CCC[N@H+](Cc2cccc(F)c2O)CC1 ZINC000272257983 130013522 /nfs/dbraw/zinc/01/35/22/130013522.db2.gz JOZZHZLRKJOHMG-UHFFFAOYSA-N 1 2 302.371 0.999 10 10 DCCELO CS(=O)(=O)N1CCC[N@@H+](Cc2cccc(F)c2O)CC1 ZINC000272257983 130013524 /nfs/dbraw/zinc/01/35/24/130013524.db2.gz JOZZHZLRKJOHMG-UHFFFAOYSA-N 1 2 302.371 0.999 10 10 DCCELO CN(C)c1ccc(CNC(=O)NC[C@@H]2C[N@H+](C)CCO2)cc1 ZINC000104766171 194036183 /nfs/dbraw/zinc/03/61/83/194036183.db2.gz DHPWDOYYQNZWAQ-OAHLLOKOSA-N 1 2 306.410 0.882 10 10 DCCELO CN(C)c1ccc(CNC(=O)NC[C@@H]2C[N@@H+](C)CCO2)cc1 ZINC000104766171 194036186 /nfs/dbraw/zinc/03/61/86/194036186.db2.gz DHPWDOYYQNZWAQ-OAHLLOKOSA-N 1 2 306.410 0.882 10 10 DCCELO C[C@H](CNC(=O)/C=C/c1ccc(O)c(O)c1)[NH+]1CCOCC1 ZINC000180642078 524367481 /nfs/dbraw/zinc/36/74/81/524367481.db2.gz JLIXUAGYMDAHJI-OGOUPESXSA-N 1 2 306.362 0.948 10 10 DCCELO C[C@@H](CNC(=O)/C=C/c1ccc(O)c(O)c1)[NH+]1CCOCC1 ZINC000180642059 524637044 /nfs/dbraw/zinc/63/70/44/524637044.db2.gz JLIXUAGYMDAHJI-PYEVWLCESA-N 1 2 306.362 0.948 10 10 DCCELO Cc1ccc(C(=O)N2CC[C@H]([NH+]3CCOCC3)C2)c(O)c1O ZINC000182514757 237273691 /nfs/dbraw/zinc/27/36/91/237273691.db2.gz MRSKTLMGWWOILO-LBPRGKRZSA-N 1 2 306.362 0.953 10 10 DCCELO CO[C@@H]1CS(=O)(=O)C[C@H]1[NH2+]Cc1ccc(F)c(F)c1O ZINC000703286106 667076473 /nfs/dbraw/zinc/07/64/73/667076473.db2.gz NADSTSYRNSAPMF-NXEZZACHSA-N 1 2 307.318 0.572 10 10 DCCELO CN(C)c1ccc2c(c1)OCCN2C[C@@H](O)C[NH+]1CCOCC1 ZINC000119430147 667135282 /nfs/dbraw/zinc/13/52/82/667135282.db2.gz PYEHPQQEHZXQSC-HNNXBMFYSA-N 1 2 321.421 0.645 10 10 DCCELO