smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COC[C@H]1CN(Cc2ccco2)CC12CC[NH+](Cc1ccc(C)s1)CC2 ZINC000585103039 571223115 /nfs/dbraw/zinc/22/31/15/571223115.db2.gz LBWPRDPNJMLMNU-GOSISDBHSA-N 1 3 374.550 4.010 40 0 FIABHO COc1ccc(C[N@H+]2C[C@H]3c4ccccc4[C@H](N(C)C(C)C)[C@H]3C2)cc1 ZINC000096058323 570474647 /nfs/dbraw/zinc/47/46/47/570474647.db2.gz CKXBSFGJFQZXCA-VABKMULXSA-N 1 3 350.506 4.306 40 0 FIABHO COc1ccc(C[N@@H+]2C[C@H]3c4ccccc4[C@H](N(C)C(C)C)[C@H]3C2)cc1 ZINC000096058323 570474651 /nfs/dbraw/zinc/47/46/51/570474651.db2.gz CKXBSFGJFQZXCA-VABKMULXSA-N 1 3 350.506 4.306 40 0 FIABHO CN(C)Cc1ccc(C(O)(c2ccccc2)c2ccc(C[NH+](C)C)cc2)cc1 ZINC000004933546 204178617 /nfs/dbraw/zinc/17/86/17/204178617.db2.gz XIZNXPRKXYRKPK-UHFFFAOYSA-N 1 3 374.528 4.094 40 0 FIABHO CCc1ccc(CN2CCC3(C[C@H]([N@H+](C)Cc4ccccc4)CO3)CC2)o1 ZINC000096220971 570479684 /nfs/dbraw/zinc/47/96/84/570479684.db2.gz QBITWFANMYAVNL-FQEVSTJZSA-N 1 3 368.521 4.098 40 0 FIABHO CCc1ccc(CN2CCC3(C[C@H]([N@@H+](C)Cc4ccccc4)CO3)CC2)o1 ZINC000096220971 570479685 /nfs/dbraw/zinc/47/96/85/570479685.db2.gz QBITWFANMYAVNL-FQEVSTJZSA-N 1 3 368.521 4.098 40 0 FIABHO COc1cccc(C[NH+]2CCC3(CCN(Cc4ccco4)CC3)CC2)c1 ZINC000096047239 570472978 /nfs/dbraw/zinc/47/29/78/570472978.db2.gz TTWNWJOXBGBQDX-UHFFFAOYSA-N 1 3 354.494 4.166 40 0 FIABHO COC[C@H]1C[N@H+](Cc2cccs2)CC12CCN(Cc1ccc(C)o1)CC2 ZINC000585102921 571223260 /nfs/dbraw/zinc/22/32/60/571223260.db2.gz IMAZVZFDDKINMK-GOSISDBHSA-N 1 3 374.550 4.010 40 0 FIABHO COC[C@H]1C[N@@H+](Cc2cccs2)CC12CCN(Cc1ccc(C)o1)CC2 ZINC000585102921 571223262 /nfs/dbraw/zinc/22/32/62/571223262.db2.gz IMAZVZFDDKINMK-GOSISDBHSA-N 1 3 374.550 4.010 40 0 FIABHO COC[C@H]1C[N@H+](Cc2ccsc2)CC12CCN(Cc1ccc(C)o1)CC2 ZINC000585103269 571223496 /nfs/dbraw/zinc/22/34/96/571223496.db2.gz NXDVGUZFEIZVRC-LJQANCHMSA-N 1 3 374.550 4.010 40 0 FIABHO COC[C@H]1C[N@@H+](Cc2ccsc2)CC12CCN(Cc1ccc(C)o1)CC2 ZINC000585103269 571223497 /nfs/dbraw/zinc/22/34/97/571223497.db2.gz NXDVGUZFEIZVRC-LJQANCHMSA-N 1 3 374.550 4.010 40 0 FIABHO Fc1cccc(C[NH+]2CCC3(CCN(Cc4ccccn4)CC3)CC2)c1 ZINC000096047236 570473132 /nfs/dbraw/zinc/47/31/32/570473132.db2.gz BAOWRCNVZFLMAM-UHFFFAOYSA-N 1 3 353.485 4.099 40 0 FIABHO COC[C@@H]1CN(Cc2ccco2)CC12CC[NH+](Cc1sccc1C)CC2 ZINC000253599069 571138918 /nfs/dbraw/zinc/13/89/18/571138918.db2.gz KPKYAKWTGAVQHA-SFHVURJKSA-N 1 3 374.550 4.010 40 0 FIABHO COc1ccc(C[NH+]2CCC3(CC[C@@H]3N(C)Cc3ccco3)CC2)cc1 ZINC000096051565 209103186 /nfs/dbraw/zinc/10/31/86/209103186.db2.gz QMPRXSCEXKSISL-NRFANRHFSA-N 1 3 354.494 4.165 40 0 FIABHO COc1cccc(CN2CCC3(CC[N@H+](Cc4cccs4)C3)CC2)c1 ZINC000096046634 209099790 /nfs/dbraw/zinc/09/97/90/209099790.db2.gz RXWXRCCKQDEWQV-UHFFFAOYSA-N 1 3 356.535 4.245 40 0 FIABHO COc1cccc(CN2CCC3(CC[N@@H+](Cc4cccs4)C3)CC2)c1 ZINC000096046634 209099795 /nfs/dbraw/zinc/09/97/95/209099795.db2.gz RXWXRCCKQDEWQV-UHFFFAOYSA-N 1 3 356.535 4.245 40 0 FIABHO CN1Cc2ccccc2OC2(CCC([N@H+](C)C[C@H]3CC=CCC3)CC2)C1 ZINC000257324752 571162358 /nfs/dbraw/zinc/16/23/58/571162358.db2.gz WPZLWBUBYGOAMQ-YGWXTMFKSA-N 1 3 354.538 4.480 40 0 FIABHO CN1Cc2ccccc2OC2(CCC([N@@H+](C)C[C@H]3CC=CCC3)CC2)C1 ZINC000257324752 571162360 /nfs/dbraw/zinc/16/23/60/571162360.db2.gz WPZLWBUBYGOAMQ-YGWXTMFKSA-N 1 3 354.538 4.480 40 0 FIABHO CN(Cc1ccccc1)[C@@H]1COC2(C1)CC[NH+](Cc1cccs1)CC2 ZINC000096220948 209137989 /nfs/dbraw/zinc/13/79/89/209137989.db2.gz TUYMCDZNQIQHEL-IBGZPJMESA-N 1 3 356.535 4.004 40 0 FIABHO C[N@H+](Cc1ccccc1)[C@H]1COC2(C1)CCN(Cc1ccsc1)CC2 ZINC000096220951 209138084 /nfs/dbraw/zinc/13/80/84/209138084.db2.gz KRGVMSGYKWBINW-HXUWFJFHSA-N 1 3 356.535 4.004 40 0 FIABHO C[N@@H+](Cc1ccccc1)[C@H]1COC2(C1)CCN(Cc1ccsc1)CC2 ZINC000096220951 209138089 /nfs/dbraw/zinc/13/80/89/209138089.db2.gz KRGVMSGYKWBINW-HXUWFJFHSA-N 1 3 356.535 4.004 40 0 FIABHO CN1Cc2ccccc2OC2(CCC([N@H+](C)C[C@@H]3CC=CCC3)CC2)C1 ZINC000257324751 571162418 /nfs/dbraw/zinc/16/24/18/571162418.db2.gz WPZLWBUBYGOAMQ-VWRAKTAISA-N 1 3 354.538 4.480 40 0 FIABHO CN1Cc2ccccc2OC2(CCC([N@@H+](C)C[C@@H]3CC=CCC3)CC2)C1 ZINC000257324751 571162420 /nfs/dbraw/zinc/16/24/20/571162420.db2.gz WPZLWBUBYGOAMQ-VWRAKTAISA-N 1 3 354.538 4.480 40 0 FIABHO COc1cccc(C[NH+]2CCC3(CCN(Cc4ccc(C)o4)CC3)CC2)c1 ZINC000096047244 209099934 /nfs/dbraw/zinc/09/99/34/209099934.db2.gz YDYNNWPFYSQETD-UHFFFAOYSA-N 1 3 368.521 4.475 40 0 FIABHO COc1cccc(C[NH+]2CCC3(CCN(Cc4ccc(C)o4)C3)CC2)c1 ZINC000096046636 209100608 /nfs/dbraw/zinc/10/06/08/209100608.db2.gz LREKIIICJHNUIR-UHFFFAOYSA-N 1 3 354.494 4.085 40 0 FIABHO COc1cccc(CN2CCC3(CC[N@H+](Cc4ccc(C)o4)C3)CC2)c1 ZINC000096046636 209100611 /nfs/dbraw/zinc/10/06/11/209100611.db2.gz LREKIIICJHNUIR-UHFFFAOYSA-N 1 3 354.494 4.085 40 0 FIABHO COc1cccc(CN2CCC3(CC[N@@H+](Cc4ccc(C)o4)C3)CC2)c1 ZINC000096046636 209100616 /nfs/dbraw/zinc/10/06/16/209100616.db2.gz LREKIIICJHNUIR-UHFFFAOYSA-N 1 3 354.494 4.085 40 0 FIABHO COC[C@@H]1CN(Cc2ccco2)CC12CC[NH+](Cc1ccc(C)s1)CC2 ZINC000585103041 571223294 /nfs/dbraw/zinc/22/32/94/571223294.db2.gz LBWPRDPNJMLMNU-SFHVURJKSA-N 1 3 374.550 4.010 40 0 FIABHO COC[C@@H]1C[N@H+](Cc2ccsc2)CC12CCN(Cc1ccc(C)o1)CC2 ZINC000585103268 571223363 /nfs/dbraw/zinc/22/33/63/571223363.db2.gz NXDVGUZFEIZVRC-IBGZPJMESA-N 1 3 374.550 4.010 40 0 FIABHO COC[C@@H]1C[N@@H+](Cc2ccsc2)CC12CCN(Cc1ccc(C)o1)CC2 ZINC000585103268 571223366 /nfs/dbraw/zinc/22/33/66/571223366.db2.gz NXDVGUZFEIZVRC-IBGZPJMESA-N 1 3 374.550 4.010 40 0 FIABHO Cc1cccc(C[N@@H+](C)C2CCC3(CC2)CN(C)Cc2ccccc2O3)n1 ZINC000019236098 211209422 /nfs/dbraw/zinc/20/94/22/211209422.db2.gz KUNRLDDREOHPIY-UHFFFAOYSA-N 1 3 365.521 4.028 40 0 FIABHO Cc1cccc(C[N@H+](C)C2CCC3(CC2)CN(C)Cc2ccccc2O3)n1 ZINC000019236098 211209425 /nfs/dbraw/zinc/20/94/25/211209425.db2.gz KUNRLDDREOHPIY-UHFFFAOYSA-N 1 3 365.521 4.028 40 0 FIABHO COc1ccc(C[NH+]2CCC3(CC[C@H]3N(C)Cc3ccco3)CC2)cc1 ZINC000096051564 222003216 /nfs/dbraw/zinc/00/32/16/222003216.db2.gz QMPRXSCEXKSISL-OAQYLSRUSA-N 1 3 354.494 4.165 40 0 FIABHO CCc1ccc(CN2CCC3(C[C@@H]([N@H+](C)Cc4ccccc4)CO3)CC2)o1 ZINC000096220973 222085697 /nfs/dbraw/zinc/08/56/97/222085697.db2.gz QBITWFANMYAVNL-HXUWFJFHSA-N 1 3 368.521 4.098 40 0 FIABHO CCc1ccc(CN2CCC3(C[C@@H]([N@@H+](C)Cc4ccccc4)CO3)CC2)o1 ZINC000096220973 222085698 /nfs/dbraw/zinc/08/56/98/222085698.db2.gz QBITWFANMYAVNL-HXUWFJFHSA-N 1 3 368.521 4.098 40 0 FIABHO CN(Cc1ccccc1)[C@H]1COC2(C1)CC[NH+](Cc1cccs1)CC2 ZINC000096220946 222086058 /nfs/dbraw/zinc/08/60/58/222086058.db2.gz TUYMCDZNQIQHEL-LJQANCHMSA-N 1 3 356.535 4.004 40 0 FIABHO COCC[NH+]1CCC2(C[C@@H](NCc3ccc(C)s3)c3ccccc32)CC1 ZINC000096241444 222096974 /nfs/dbraw/zinc/09/69/74/222096974.db2.gz NCSMWIOYNUCWSB-OAQYLSRUSA-N 1 3 370.562 4.271 40 0 FIABHO C[N@H+](Cc1ccccc1)[C@@H]1COC2(C1)CCN(Cc1ccsc1)CC2 ZINC000096220953 222085377 /nfs/dbraw/zinc/08/53/77/222085377.db2.gz KRGVMSGYKWBINW-FQEVSTJZSA-N 1 3 356.535 4.004 40 0 FIABHO C[N@@H+](Cc1ccccc1)[C@@H]1COC2(C1)CCN(Cc1ccsc1)CC2 ZINC000096220953 222085379 /nfs/dbraw/zinc/08/53/79/222085379.db2.gz KRGVMSGYKWBINW-FQEVSTJZSA-N 1 3 356.535 4.004 40 0 FIABHO COC[C@@H]1C[N@H+](Cc2cccs2)CC12CCN(Cc1ccc(C)o1)CC2 ZINC000585102922 571223223 /nfs/dbraw/zinc/22/32/23/571223223.db2.gz IMAZVZFDDKINMK-SFHVURJKSA-N 1 3 374.550 4.010 40 0 FIABHO COC[C@@H]1C[N@@H+](Cc2cccs2)CC12CCN(Cc1ccc(C)o1)CC2 ZINC000585102922 571223224 /nfs/dbraw/zinc/22/32/24/571223224.db2.gz IMAZVZFDDKINMK-SFHVURJKSA-N 1 3 374.550 4.010 40 0 FIABHO C[NH+](C)C1CCC2(CC1)CN(Cc1ccccc1)Cc1ccccc1O2 ZINC000019584035 220275244 /nfs/dbraw/zinc/27/52/44/220275244.db2.gz AYWMNOJFUJEXEN-UHFFFAOYSA-N 1 3 350.506 4.324 40 0 FIABHO COc1cccc(CN2CCC3(CC[N@H+](Cc4ccsc4)C3)CC2)c1 ZINC000096046635 570473073 /nfs/dbraw/zinc/47/30/73/570473073.db2.gz GEIVRMGSIPNTKW-UHFFFAOYSA-N 1 3 356.535 4.245 40 0 FIABHO COc1cccc(CN2CCC3(CC[N@@H+](Cc4ccsc4)C3)CC2)c1 ZINC000096046635 570473079 /nfs/dbraw/zinc/47/30/79/570473079.db2.gz GEIVRMGSIPNTKW-UHFFFAOYSA-N 1 3 356.535 4.245 40 0 FIABHO COCC[NH+]1CCC2(C[C@H](NCc3ccc(C)s3)c3ccccc32)CC1 ZINC000096241445 222096666 /nfs/dbraw/zinc/09/66/66/222096666.db2.gz NCSMWIOYNUCWSB-NRFANRHFSA-N 1 3 370.562 4.271 40 0 FIABHO COc1ccc(CN2CCC3(CC[N@H+](Cc4cccs4)C3)CC2)cc1 ZINC000096046530 221997048 /nfs/dbraw/zinc/99/70/48/221997048.db2.gz NQPVYIQEOLVJAL-UHFFFAOYSA-N 1 3 356.535 4.245 40 0 FIABHO COc1ccc(CN2CCC3(CC[N@@H+](Cc4cccs4)C3)CC2)cc1 ZINC000096046530 221997052 /nfs/dbraw/zinc/99/70/52/221997052.db2.gz NQPVYIQEOLVJAL-UHFFFAOYSA-N 1 3 356.535 4.245 40 0 FIABHO Fc1cccc(C[NH+]2CCC3(CCN(Cc4ccncc4)CC3)CC2)c1 ZINC000096047238 570473174 /nfs/dbraw/zinc/47/31/74/570473174.db2.gz AJUJPVYSWHTDMA-UHFFFAOYSA-N 1 3 353.485 4.099 40 0 FIABHO CC(C)(CN1CCCCC1)C[N@H+]1[C@@H]2CC[C@H]1CC(O)(c1ccccc1F)C2 ZINC000012293131 570732794 /nfs/dbraw/zinc/73/27/94/570732794.db2.gz HUVFVNHPKPNYQK-LIMIJEPZSA-N 1 3 374.544 4.152 40 0 FIABHO CC(C)(CN1CCCCC1)C[N@@H+]1[C@@H]2CC[C@H]1CC(O)(c1ccccc1F)C2 ZINC000012293131 570732795 /nfs/dbraw/zinc/73/27/95/570732795.db2.gz HUVFVNHPKPNYQK-LIMIJEPZSA-N 1 3 374.544 4.152 40 0 FIABHO COc1cc(C[NH2+]CCCN(C)C)cc(Cl)c1OCc1cccs1 ZINC000007539914 263351844 /nfs/dbraw/zinc/35/18/44/263351844.db2.gz PEHMQBFCXYUCQT-UHFFFAOYSA-N 1 3 368.930 4.030 40 0 FIABHO COC[C@H]1CN(Cc2ccco2)CC12CC[NH+](Cc1sccc1C)CC2 ZINC000253599067 571138783 /nfs/dbraw/zinc/13/87/83/571138783.db2.gz KPKYAKWTGAVQHA-GOSISDBHSA-N 1 3 374.550 4.010 40 0 FIABHO Fc1cccc(C[NH+]2CCC3(CCN(Cc4cccnc4)CC3)CC2)c1 ZINC000096047237 222000245 /nfs/dbraw/zinc/00/02/45/222000245.db2.gz PQEYUDHWBZWMBE-UHFFFAOYSA-N 1 3 353.485 4.099 40 0 FIABHO Cc1ccc(C[NH+]2CCC3(CCN(Cc4ccccn4)CC3)CC2)s1 ZINC000096047200 570473234 /nfs/dbraw/zinc/47/32/34/570473234.db2.gz XUTVVZWTKIKDQM-UHFFFAOYSA-N 1 3 355.551 4.330 40 0 FIABHO Cc1cccc(CN2CCC3(CC2)C[N@H+](CC2CC2)Cc2ccccc23)n1 ZINC000096242615 222096613 /nfs/dbraw/zinc/09/66/13/222096613.db2.gz NXNOWYPGFFMQOC-UHFFFAOYSA-N 1 3 361.533 4.149 40 0 FIABHO Cc1cccc(CN2CCC3(CC2)C[N@@H+](CC2CC2)Cc2ccccc23)n1 ZINC000096242615 222096619 /nfs/dbraw/zinc/09/66/19/222096619.db2.gz NXNOWYPGFFMQOC-UHFFFAOYSA-N 1 3 361.533 4.149 40 0 FIABHO