smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[C@@H](Cl)C(=O)[C@@H]1CCC[N@H+](C)C1 259478260 573495941 /nfs/dbraw/zinc/49/59/41/573495941.db2.gz XZAXDNHHNGPPDC-HTQZYQBOSA-N 1 0 189.686 1.525 10 50 ADGERO C#[N+]CC(=O)Nc1cccc(OC)c1 216704987 571935294 /nfs/dbraw/zinc/93/52/94/571935294.db2.gz IHUJXDAFVLVRSO-UHFFFAOYSA-N 1 0 190.202 1.553 10 50 ADGERO C#[N+]CC(=O)Nc1cc(C)ccn1 216714957 571936203 /nfs/dbraw/zinc/93/62/03/571936203.db2.gz NMGMHPVOJMPDPO-UHFFFAOYSA-N 1 0 175.191 1.248 10 50 ADGERO C#[N+]CC(=O)Nc1cccnc1Cl 216705472 571937678 /nfs/dbraw/zinc/93/76/78/571937678.db2.gz XEILLFDKIGCWJH-UHFFFAOYSA-N 1 0 195.609 1.593 10 50 ADGERO C[C@H](Cl)C(=O)C1CC[NH+](C)CC1 259355636 573174666 /nfs/dbraw/zinc/17/46/66/573174666.db2.gz PUQSIVOPCNZZNC-ZETCQYMHSA-N 1 0 189.686 1.525 10 50 ADGERO C[C@@H](Cl)C(=O)[C@H]1CCC[N@H+](C)C1 259478264 573495068 /nfs/dbraw/zinc/49/50/68/573495068.db2.gz XZAXDNHHNGPPDC-SFYZADRCSA-N 1 0 189.686 1.525 10 50 ADGERO C[C@H](Cl)C(=O)[C@H]1CCC[N@H+](C)C1 259478268 573498390 /nfs/dbraw/zinc/49/83/90/573498390.db2.gz XZAXDNHHNGPPDC-YUMQZZPRSA-N 1 0 189.686 1.525 10 50 ADGERO C#[N+][C@H](C#N)CC(C)C 259501146 573544174 /nfs/dbraw/zinc/54/41/74/573544174.db2.gz ASRADQQOETUNIL-ZETCQYMHSA-N 1 0 122.171 1.844 10 50 ADGERO C#[N+][C@H]1NC(C)=C(C(=O)OCC)S1 259515251 573572760 /nfs/dbraw/zinc/57/27/60/573572760.db2.gz CMWGUCFHYDRHFN-QMMMGPOBSA-N 1 0 198.247 1.320 10 50 ADGERO C#[N+][C@@H]1NC(C)=C(C(=O)OCC)S1 259515249 573572586 /nfs/dbraw/zinc/57/25/86/573572586.db2.gz CMWGUCFHYDRHFN-MRVPVSSYSA-N 1 0 198.247 1.320 10 50 ADGERO C[N@@H+]1CC[C@@H](C(=O)CCCl)C1 259294530 574040802 /nfs/dbraw/zinc/04/08/02/574040802.db2.gz VXGLIMNCIAWXPL-SSDOTTSWSA-N 1 0 175.659 1.136 10 50 ADGERO C[N@@H+]1CC[C@H](C(=O)CCCl)C1 259294531 574042758 /nfs/dbraw/zinc/04/27/58/574042758.db2.gz VXGLIMNCIAWXPL-ZETCQYMHSA-N 1 0 175.659 1.136 10 50 ADGERO O=C(Cl)C1CC[NH+](C2CC2)CC1 218085386 344409889 /nfs/dbraw/zinc/40/98/89/344409889.db2.gz NFOZFVSQDLADFN-UHFFFAOYSA-N 1 0 187.670 1.626 10 50 ADGERO CC[N+](CC)(CC)C[C@@H](O)CCl 2008660 717092911 /nfs/dbraw/zinc/09/29/11/717092911.db2.gz CFNGSSRUFGIREU-VIFPVBQESA-N 1 0 194.726 1.463 10 50 ADGERO CC[N+](CC)(CC)C[C@H](O)CCl 2008659 717093103 /nfs/dbraw/zinc/09/31/03/717093103.db2.gz CFNGSSRUFGIREU-SECBINFHSA-N 1 0 194.726 1.463 10 50 ADGERO C[N+](C)(C)C/C=C\CCl 4721226 717098716 /nfs/dbraw/zinc/09/87/16/717098716.db2.gz XKLFPKRQQZDJAJ-PLNGDYQASA-N 1 0 148.657 1.488 10 50 ADGERO C[N+](C)(C)C/C=C/CCl 17312664 717112847 /nfs/dbraw/zinc/11/28/47/717112847.db2.gz XKLFPKRQQZDJAJ-SNAWJCMRSA-N 1 0 148.657 1.488 10 50 ADGERO ClC[N+]12CCC(CC1)CC2 33802919 717121968 /nfs/dbraw/zinc/12/19/68/717121968.db2.gz RTCWSLQZBXEOGY-UHFFFAOYSA-N 1 0 160.668 1.813 10 50 ADGERO CC[N+](C)(C)CCCl 80264299 717135478 /nfs/dbraw/zinc/13/54/78/717135478.db2.gz GOJMRGWHOQRVGA-UHFFFAOYSA-N 1 0 136.646 1.322 10 50 ADGERO C[C@@H](C[N+](C)(C)C)O[P@](C)(=O)F 95858232 717140031 /nfs/dbraw/zinc/14/00/31/717140031.db2.gz KNUWEQNYQILYOW-MADCSZMMSA-N 1 0 198.198 1.890 10 50 ADGERO C[C@H](C[N+](C)(C)C)O[P@@](C)(=O)F 95858235 717140080 /nfs/dbraw/zinc/14/00/80/717140080.db2.gz KNUWEQNYQILYOW-JMCQJSRRSA-N 1 0 198.198 1.890 10 50 ADGERO C[N+](C)(C)CCO[P@](C)(=O)F 95818237 717140125 /nfs/dbraw/zinc/14/01/25/717140125.db2.gz OKNSDXKIPFDADW-NSHDSACASA-N 1 0 184.171 1.502 10 50 ADGERO C[N+](C)(C)CCCO[P@@](C)(=O)F 95858231 717140152 /nfs/dbraw/zinc/14/01/52/717140152.db2.gz XYNGQJSDVCCUBH-GFCCVEGCSA-N 1 0 198.198 1.892 10 50 ADGERO C[C@@H](C[N+](C)(C)C)O[P@@](C)(=O)F 95858234 717140220 /nfs/dbraw/zinc/14/02/20/717140220.db2.gz KNUWEQNYQILYOW-JVXZTZIISA-N 1 0 198.198 1.890 10 50 ADGERO C[C@H](C[N+](C)(C)C)O[P@](C)(=O)F 95858233 717140224 /nfs/dbraw/zinc/14/02/24/717140224.db2.gz KNUWEQNYQILYOW-KRTXAFLBSA-N 1 0 198.198 1.890 10 50 ADGERO C[N+](C)(C)CCCO[P@](C)(=O)F 95858230 717140240 /nfs/dbraw/zinc/14/02/40/717140240.db2.gz XYNGQJSDVCCUBH-LBPRGKRZSA-N 1 0 198.198 1.892 10 50 ADGERO C[N+](C)(C)CCO[P@@](C)(=O)F 95818238 717140247 /nfs/dbraw/zinc/14/02/47/717140247.db2.gz OKNSDXKIPFDADW-LLVKDONJSA-N 1 0 184.171 1.502 10 50 ADGERO C[N+](C)(C)C/C=C/CBr 97729778 717141896 /nfs/dbraw/zinc/14/18/96/717141896.db2.gz SWTSFGVPKCNHNP-SNAWJCMRSA-N 1 0 193.108 1.644 10 50 ADGERO CC[C@@H](Cl)[N+](C)(C)C 115155480 717149580 /nfs/dbraw/zinc/14/95/80/717149580.db2.gz QSYAQBWAEGXVSR-LURJTMIESA-N 1 0 136.646 1.668 10 50 ADGERO CC[C@H](Cl)[N+](C)(C)C 115155483 717149633 /nfs/dbraw/zinc/14/96/33/717149633.db2.gz QSYAQBWAEGXVSR-ZCFIWIBFSA-N 1 0 136.646 1.668 10 50 ADGERO C[N+](C)(C)CCCCCl 113912711 717149777 /nfs/dbraw/zinc/14/97/77/717149777.db2.gz YXKQAIGTRQLRJE-UHFFFAOYSA-N 1 0 150.673 1.712 10 50 ADGERO C[C@@H](Cl)[N+](C)(C)C 117288950 717149978 /nfs/dbraw/zinc/14/99/78/717149978.db2.gz KVUBZDBRLQWPRP-YFKPBYRVSA-N 1 0 122.619 1.277 10 50 ADGERO C[C@H](Cl)C[N+](C)(C)C 116226764 717149990 /nfs/dbraw/zinc/14/99/90/717149990.db2.gz NORQPEIDZGNCNE-LURJTMIESA-N 1 0 136.646 1.320 10 50 ADGERO C[C@H](Cl)[N+](C)(C)C 117288953 717150086 /nfs/dbraw/zinc/15/00/86/717150086.db2.gz KVUBZDBRLQWPRP-RXMQYKEDSA-N 1 0 122.619 1.277 10 50 ADGERO C[C@@H](Cl)C[N+](C)(C)C 116226762 717150196 /nfs/dbraw/zinc/15/01/96/717150196.db2.gz NORQPEIDZGNCNE-ZCFIWIBFSA-N 1 0 136.646 1.320 10 50 ADGERO ClC[C@@H]1C[N+]2(CCCC2)CO1 141505098 717152328 /nfs/dbraw/zinc/15/23/28/717152328.db2.gz ARPAGKKJRMLZDZ-MRVPVSSYSA-N 1 0 176.667 1.192 10 50 ADGERO CC[N+]1(CC)CO[C@@H](CCl)C1 141494824 717152400 /nfs/dbraw/zinc/15/24/00/717152400.db2.gz WHJQLXQOXZGRTH-QMMMGPOBSA-N 1 0 178.683 1.438 10 50 ADGERO ClC[C@H]1C[N+]2(CCCC2)CO1 141504910 717152494 /nfs/dbraw/zinc/15/24/94/717152494.db2.gz ARPAGKKJRMLZDZ-QMMMGPOBSA-N 1 0 176.667 1.192 10 50 ADGERO CC[N+]1(CC)CO[C@H](CCl)C1 141495000 717152568 /nfs/dbraw/zinc/15/25/68/717152568.db2.gz WHJQLXQOXZGRTH-MRVPVSSYSA-N 1 0 178.683 1.438 10 50 ADGERO C[N+](C)(C)CCOC(=O)Cl 143750635 717152946 /nfs/dbraw/zinc/15/29/46/717152946.db2.gz XIHHSGMLUAHVEB-UHFFFAOYSA-N 1 0 166.628 1.068 10 50 ADGERO C[N+]1(CCl)CCCC1 167798857 717155026 /nfs/dbraw/zinc/15/50/26/717155026.db2.gz OPKDAZCYOHWOAT-UHFFFAOYSA-N 1 0 134.630 1.423 10 50 ADGERO C[C@@H](Cl)[C@H](C)C[N+](C)(C)C 238802993 717163438 /nfs/dbraw/zinc/16/34/38/717163438.db2.gz NKURGUQYFMTGTB-HTQZYQBOSA-N 1 0 164.700 1.956 10 50 ADGERO C[C@@H](C[N+](C)(C)C)[C@@H](C)Cl 238802784 717163603 /nfs/dbraw/zinc/16/36/03/717163603.db2.gz NKURGUQYFMTGTB-JGVFFNPUSA-N 1 0 164.700 1.956 10 50 ADGERO C[N@+]1(CCCl)CCCO1 255998676 717173469 /nfs/dbraw/zinc/17/34/69/717173469.db2.gz RCIREBHCXAIKEN-MRVPVSSYSA-N 1 0 150.629 1.007 10 50 ADGERO C[N@@+]1(CCCl)CCCO1 255998677 717173769 /nfs/dbraw/zinc/17/37/69/717173769.db2.gz RCIREBHCXAIKEN-QMMMGPOBSA-N 1 0 150.629 1.007 10 50 ADGERO