smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C#CC[n+]1ccc(N)c(N)c1 73198508 166033277 /nfs/dbraw/zinc/03/32/77/166033277.db2.gz PGFZQLNFAHQPBF-UHFFFAOYSA-O 1 0 148.189 -0.228 1 30 ABEFRO CC(=[NH2+])N(C)O 73280898 166057625 /nfs/dbraw/zinc/05/76/25/166057625.db2.gz APZLASAMSFXVIN-HWKANZROSA-N 1 0 88.110 -0.496 1 30 ABEFRO CNC(=[NH2+])NCCCc1c[nH]cn1 29215425 166069186 /nfs/dbraw/zinc/06/91/86/166069186.db2.gz BDCZRBRMRNIOFR-UHFFFAOYSA-N 1 0 181.243 -0.124 1 30 ABEFRO C=CCNC(=O)CCCNC(N)=[NH2+] 45190073 166184173 /nfs/dbraw/zinc/18/41/73/166184173.db2.gz PCPFWCPFUBQYGH-UHFFFAOYSA-N 1 0 184.243 -0.448 1 30 ABEFRO CC(=O)N(CC#CC[NH+](C)C)C(C)=O 27651983 166254108 /nfs/dbraw/zinc/25/41/08/166254108.db2.gz WXPYSTCSWHWQCS-UHFFFAOYSA-N 1 0 196.250 -0.054 1 30 ABEFRO Cn1c(C[N+](C)=O)cnc1[N+](=O)[O-] 13207427 169029182 /nfs/dbraw/zinc/02/91/82/169029182.db2.gz AZNVLHCQKMJOEG-YWEYNIOJSA-N 1 0 184.155 -0.113 1 30 ABEFRO Cn1ccnc1[N+](=O)C[N+](=O)[O-] 28465063 169051266 /nfs/dbraw/zinc/05/12/66/169051266.db2.gz AKDIODVEZNNBBQ-YWEYNIOJSA-N 1 0 170.128 -0.133 1 30 ABEFRO Cn1ncc2c1N(O)C(=O)[C@@H]([NH3+])C2 95603138 169064445 /nfs/dbraw/zinc/06/44/45/169064445.db2.gz OETBHDOEBPITJA-YFKPBYRVSA-N 1 0 182.183 -0.974 1 30 ABEFRO N#CCOC[C@H](O)C[n+]1ccccc1 95563908 169098047 /nfs/dbraw/zinc/09/80/47/169098047.db2.gz MPSLUYZOSZOJCD-SNVBAGLBSA-N 1 0 193.226 -0.125 1 30 ABEFRO N#CCOC[C@@H](O)C[n+]1ccccc1 95563907 169098300 /nfs/dbraw/zinc/09/83/00/169098300.db2.gz MPSLUYZOSZOJCD-JTQLQIEISA-N 1 0 193.226 -0.125 1 30 ABEFRO N#C[C@@H]1CS[C@H]2CC[C@@H]([NH3+])C(=O)N21 42889666 169109338 /nfs/dbraw/zinc/10/93/38/169109338.db2.gz YBMIIKPMBYMROG-QYNIQEEDSA-N 1 0 197.263 -0.099 1 30 ABEFRO N#C[C@@H]1CS[C@H]2CC[C@H]([NH3+])C(=O)N21 52565999 169110242 /nfs/dbraw/zinc/11/02/42/169110242.db2.gz YBMIIKPMBYMROG-VQVTYTSYSA-N 1 0 197.263 -0.099 1 30 ABEFRO NC(=O)CC[C@@H]([NH3+])CS 27562006 169148837 /nfs/dbraw/zinc/14/88/37/169148837.db2.gz OAMVCWOFTPKCOT-SCSAIBSYSA-N 1 0 148.231 -0.491 1 30 ABEFRO NC(=O)CC[C@H]([NH3+])CCS 27091407 169149397 /nfs/dbraw/zinc/14/93/97/169149397.db2.gz WLJXEIBRTVWAOP-YFKPBYRVSA-N 1 0 162.258 -0.101 1 30 ABEFRO NC(=O)CC[C@H](C[NH3+])CS 27099156 169211420 /nfs/dbraw/zinc/21/14/20/169211420.db2.gz ICSUEWGJIMBHEB-RXMQYKEDSA-N 1 0 162.258 -0.243 1 30 ABEFRO O=C1[C@@H]2C[C@@H](C[NH2+]2)CN1O 27868463 169392755 /nfs/dbraw/zinc/39/27/55/169392755.db2.gz MNFGGTHYHXZMPO-WHFBIAKZSA-N 1 0 142.158 -0.804 1 30 ABEFRO O=C1[C@@H]2C[C@@H](CC[NH2+]2)N1O 11688675 169392823 /nfs/dbraw/zinc/39/28/23/169392823.db2.gz TVHDOQRUZFTFEE-UHNVWZDZSA-N 1 0 142.158 -0.662 1 30 ABEFRO O=C1[C@@H]2C[C@@H](CC[NH2+]2)CN1O 27858172 169392898 /nfs/dbraw/zinc/39/28/98/169392898.db2.gz NLHZRQIUZGBVKY-RITPCOANSA-N 1 0 156.185 -0.414 1 30 ABEFRO O=C1[C@H]2C[C@H](CC[NH2+]2)CN1O 27858181 169393260 /nfs/dbraw/zinc/39/32/60/169393260.db2.gz NLHZRQIUZGBVKY-NTSWFWBYSA-N 1 0 156.185 -0.414 1 30 ABEFRO O=C1[C@H]2C[C@H](CC[NH2+]2)N1O 4888 169393344 /nfs/dbraw/zinc/39/33/44/169393344.db2.gz TVHDOQRUZFTFEE-CRCLSJGQSA-N 1 0 142.158 -0.662 1 30 ABEFRO O=C1[C@H]2C[C@H](C[NH2+]2)CN1O 27868468 169393864 /nfs/dbraw/zinc/39/38/64/169393864.db2.gz MNFGGTHYHXZMPO-RFZPGFLSSA-N 1 0 142.158 -0.804 1 30 ABEFRO C[S@@](=O)C[C@H]([NH3+])CS 28256726 171047545 /nfs/dbraw/zinc/04/75/45/171047545.db2.gz AWRDHCOTJGLBTD-VHWMUFPASA-N 1 0 153.272 -0.378 1 30 ABEFRO C[S@@](=O)C[C@@H]([NH3+])CS 28256714 171047651 /nfs/dbraw/zinc/04/76/51/171047651.db2.gz AWRDHCOTJGLBTD-NVNXEXLPSA-N 1 0 153.272 -0.378 1 30 ABEFRO C[S+](C)CCC(N)=O 53226307 171098627 /nfs/dbraw/zinc/09/86/27/171098627.db2.gz MTKWBSIVAMWGOY-UHFFFAOYSA-O 1 0 134.224 -0.260 1 30 ABEFRO CN(C)C(=[NH2+])/C=N/O 73310553 171111817 /nfs/dbraw/zinc/11/18/17/171111817.db2.gz KBDXHUJHYQKHAX-CDQZVZQVSA-N 1 0 115.136 -0.015 1 30 ABEFRO C[N+](C)(C)CC#CCN1OCCC1=O 25984597 717113597 /nfs/dbraw/zinc/11/35/97/717113597.db2.gz VMJUMJZAOIVNNS-UHFFFAOYSA-N 1 0 197.258 -0.140 1 30 ABEFRO CC[C@@H](C(N)=O)[N+](C)(C)C 584904739 717184987 /nfs/dbraw/zinc/18/49/87/717184987.db2.gz LPOFDMFKBRMZLU-LURJTMIESA-O 1 0 145.226 -0.044 1 30 in-vitro ABEFRO