smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCCCC[N@@H+](C)Cc1ccc(C)o1 199426838 582714484 /nfs/dbraw/zinc/71/44/84/582714484.db2.gz VNADAHNSQVSBES-UHFFFAOYSA-N 1 1 195.306 3.210 40 0 AGABMO CC1=CCC[N@H+](C)[C@H]1c1ccccc1 5707103 343006712 /nfs/dbraw/zinc/00/67/12/343006712.db2.gz SVLJEYZSHGHQPC-CYBMUJFWSA-N 1 1 187.286 3.010 40 0 AGABMO CC[C@H]1CCC[C@@H]2CCCC[C@@H]1[N@H+]2C 45027649 343270501 /nfs/dbraw/zinc/27/05/01/343270501.db2.gz ALSSUGAUSSIJKX-AVGNSLFASA-N 1 1 195.350 3.440 40 0 AGABMO CCC[N@H+]1CCC[C@H]1c1ccsc1 72221685 343565349 /nfs/dbraw/zinc/56/53/49/343565349.db2.gz BICZITJYDDCYQB-NSHDSACASA-N 1 1 195.331 3.295 40 0 AGABMO CCC[N@H+]1CCCC[C@@H]1c1ccco1 72221559 343565356 /nfs/dbraw/zinc/56/53/56/343565356.db2.gz QITKTKJHCHRVKZ-LLVKDONJSA-N 1 1 193.290 3.217 40 0 AGABMO CCC[N@H+]1CCCC[C@H]1c1ccoc1 72221615 343565358 /nfs/dbraw/zinc/56/53/58/343565358.db2.gz DBXLVKBKPPLCSW-LBPRGKRZSA-N 1 1 193.290 3.217 40 0 AGABMO CCC[N@H+]1CCCC[C@H]1c1ccco1 72221560 343565368 /nfs/dbraw/zinc/56/53/68/343565368.db2.gz QITKTKJHCHRVKZ-NSHDSACASA-N 1 1 193.290 3.217 40 0 AGABMO C=Cc1ccc(NC(C)(C)C)[nH+]c1C 72225024 166223453 /nfs/dbraw/zinc/22/34/53/166223453.db2.gz DAFJFQDCDACDAV-UHFFFAOYSA-N 1 1 190.290 3.243 40 0 AGABMO C=Cc1c[nH+]c(NC(C)(C)C)cc1C 72223982 166224238 /nfs/dbraw/zinc/22/42/38/166224238.db2.gz GPAKKYKNZSXJLZ-UHFFFAOYSA-N 1 1 190.290 3.243 40 0 AGABMO CCCC[N@H+]1CCC[C@H]1c1ccco1 72221553 166890828 /nfs/dbraw/zinc/89/08/28/166890828.db2.gz DZINVESUUDADSZ-NSHDSACASA-N 1 1 193.290 3.217 40 0 AGABMO CCCc1[nH]c2cc(C)c(C)cc2[nH+]1 28000691 167112103 /nfs/dbraw/zinc/11/21/03/167112103.db2.gz CEBIUPNWQBWRSS-UHFFFAOYSA-N 1 1 188.274 3.132 40 0 AGABMO CC[NH+](CC)CSc1ccccc1 1688772 167165416 /nfs/dbraw/zinc/16/54/16/167165416.db2.gz DXUICAWUODVBBQ-UHFFFAOYSA-N 1 1 195.331 3.078 40 0 AGABMO CC[N@H+]1CCCC[C@H]1c1cccs1 72221651 167201311 /nfs/dbraw/zinc/20/13/11/167201311.db2.gz URTJQUNPZXBLLW-JTQLQIEISA-N 1 1 195.331 3.295 40 0 AGABMO CC[N@H+]1CCCC[C@@H]1c1cccs1 72221650 167203614 /nfs/dbraw/zinc/20/36/14/167203614.db2.gz URTJQUNPZXBLLW-SNVBAGLBSA-N 1 1 195.331 3.295 40 0 AGABMO CC[N@H+]1CCCC[C@@H]1c1ccsc1 72221690 167203964 /nfs/dbraw/zinc/20/39/64/167203964.db2.gz YPZARBPDRDXPDI-LLVKDONJSA-N 1 1 195.331 3.295 40 0 AGABMO CC[N@H+]1CCCC[C@H]1c1ccsc1 72221691 167204170 /nfs/dbraw/zinc/20/41/70/167204170.db2.gz YPZARBPDRDXPDI-NSHDSACASA-N 1 1 195.331 3.295 40 0 AGABMO CCOC(=[NH2+])c1cccc2ccccc12 37928146 167317333 /nfs/dbraw/zinc/31/73/33/167317333.db2.gz CNMSNQSPVRKIFP-UHFFFAOYSA-N 1 1 199.253 3.202 40 0 AGABMO CCOC(=[NH2+])c1ccc2ccccc2c1 34079575 167318693 /nfs/dbraw/zinc/31/86/93/167318693.db2.gz OCAQOWVZZDHCRV-UHFFFAOYSA-N 1 1 199.253 3.202 40 0 AGABMO [NH2+]=C1SCc2ccc3ccccc3c21 4613224 169144788 /nfs/dbraw/zinc/14/47/88/169144788.db2.gz BJJZXFNXJWPQLO-UHFFFAOYSA-N 1 1 199.278 3.412 40 0 AGABMO [NH2+]=CN(c1ccccc1)c1ccccc1 5421491 169145234 /nfs/dbraw/zinc/14/52/34/169145234.db2.gz XXTISPYPIAPDGY-UHFFFAOYSA-N 1 1 196.253 3.432 40 0 AGABMO Cc1[nH+]c(C)c2ccccc2c1C 140870091 344002679 /nfs/dbraw/zinc/00/26/79/344002679.db2.gz VDNJEAJXNJSERV-UHFFFAOYSA-N 1 1 171.243 3.160 40 0 AGABMO CCCCOC(=[NH2+])Cc1ccccc1 10493642 171024178 /nfs/dbraw/zinc/02/41/78/171024178.db2.gz MXDAIZHCBNMXEX-UHFFFAOYSA-N 1 1 191.274 3.023 40 0 AGABMO CC[C@@H]1CCC[C@H]2CCCC[C@@H]1[N@H+]2C 45027650 171152819 /nfs/dbraw/zinc/15/28/19/171152819.db2.gz ALSSUGAUSSIJKX-UPJWGTAASA-N 1 1 195.350 3.440 40 0 AGABMO CC1=CCC[N@H+](C)[C@@H]1c1ccccc1 1577768 342948948 /nfs/dbraw/zinc/94/89/48/342948948.db2.gz SVLJEYZSHGHQPC-ZDUSSCGKSA-N 1 1 187.286 3.010 40 0 AGABMO CCCCCC[N@@H+]1[C@@H](C(C)C)[C@H]1C 1683032 342958026 /nfs/dbraw/zinc/95/80/26/342958026.db2.gz LIIFEIKAUYZGJL-OJRHAOMCSA-N 1 1 183.339 3.295 40 0 AGABMO C[N@@H+](CC1CCCC1)C1CCCCC1 1705099 342960649 /nfs/dbraw/zinc/96/06/49/342960649.db2.gz QGPILRUWWXAFKW-UHFFFAOYSA-N 1 1 195.350 3.441 40 0 AGABMO CCCCCC[N@H+]1[C@@H](C)[C@@H]1C(C)C 5104121 342998562 /nfs/dbraw/zinc/99/85/62/342998562.db2.gz LIIFEIKAUYZGJL-VYAYZGMFSA-N 1 1 183.339 3.295 40 0 AGABMO Cc1ccc(NCc2ccccc2)[nH+]c1 15781917 343042751 /nfs/dbraw/zinc/04/27/51/343042751.db2.gz NNBVZLXTGKMYFW-UHFFFAOYSA-N 1 1 198.269 3.002 40 0 AGABMO Cc1ccc[nH+]c1NCc1ccccc1 38220967 343185996 /nfs/dbraw/zinc/18/59/96/343185996.db2.gz ZMCXCNVRQSUDTD-UHFFFAOYSA-N 1 1 198.269 3.002 40 0 AGABMO CC[C@H]1CCC[C@H]2CCCC[C@@H]1[N@H+]2C 45027651 343270583 /nfs/dbraw/zinc/27/05/83/343270583.db2.gz ALSSUGAUSSIJKX-XQQFMLRXSA-N 1 1 195.350 3.440 40 0 AGABMO CC[C@@H]1CCC[C@@H]2CCCC[C@@H]1[N@H+]2C 45027648 343270596 /nfs/dbraw/zinc/27/05/96/343270596.db2.gz ALSSUGAUSSIJKX-AGIUHOORSA-N 1 1 195.350 3.440 40 0 AGABMO CCC[N@H+]1CCC[C@@H]1c1cccs1 72221645 343565006 /nfs/dbraw/zinc/56/50/06/343565006.db2.gz DQZUGDHDGSZSHS-SNVBAGLBSA-N 1 1 195.331 3.295 40 0 AGABMO CC(C)[N@H+]1CCC[C@H]1c1ccsc1 72221683 343565065 /nfs/dbraw/zinc/56/50/65/343565065.db2.gz NYQDKIIQKKZFRI-NSHDSACASA-N 1 1 195.331 3.293 40 0 AGABMO CC(C)[N@H+]1CCCC[C@H]1c1ccco1 72221562 343565080 /nfs/dbraw/zinc/56/50/80/343565080.db2.gz AFGWQQQZQPMQLC-NSHDSACASA-N 1 1 193.290 3.215 40 0 AGABMO CC(C)[N@H+]1CCCC[C@@H]1c1ccco1 72221561 343565118 /nfs/dbraw/zinc/56/51/18/343565118.db2.gz AFGWQQQZQPMQLC-LLVKDONJSA-N 1 1 193.290 3.215 40 0 AGABMO CCCC[N@H+]1CCC[C@@H]1c1ccoc1 72221604 343565129 /nfs/dbraw/zinc/56/51/29/343565129.db2.gz BIAYPSKTPIIZBZ-GFCCVEGCSA-N 1 1 193.290 3.217 40 0 AGABMO CCC[N@H+]1CCCC[C@@H]1c1ccoc1 72221614 343565153 /nfs/dbraw/zinc/56/51/53/343565153.db2.gz DBXLVKBKPPLCSW-GFCCVEGCSA-N 1 1 193.290 3.217 40 0 AGABMO CCC[N@H+]1CCC[C@H]1c1cccs1 72221646 343565235 /nfs/dbraw/zinc/56/52/35/343565235.db2.gz DQZUGDHDGSZSHS-JTQLQIEISA-N 1 1 195.331 3.295 40 0 AGABMO CC(C)[N@H+]1CCC[C@@H]1c1ccsc1 72221682 343565288 /nfs/dbraw/zinc/56/52/88/343565288.db2.gz NYQDKIIQKKZFRI-LLVKDONJSA-N 1 1 195.331 3.293 40 0 AGABMO CCCC[N@H+]1CCC[C@@H]1c1ccco1 72221552 343565309 /nfs/dbraw/zinc/56/53/09/343565309.db2.gz DZINVESUUDADSZ-LLVKDONJSA-N 1 1 193.290 3.217 40 0 AGABMO CC(C)[N@H+]1CCCC[C@@H]1c1ccoc1 72221616 343565315 /nfs/dbraw/zinc/56/53/15/343565315.db2.gz WQUDPBGCJQZTRQ-GFCCVEGCSA-N 1 1 193.290 3.215 40 0 AGABMO CCC[N@H+]1CCC[C@@H]1c1ccsc1 72221684 343565330 /nfs/dbraw/zinc/56/53/30/343565330.db2.gz BICZITJYDDCYQB-LLVKDONJSA-N 1 1 195.331 3.295 40 0 AGABMO CCCC[N@H+]1CCC[C@H]1c1ccoc1 72221605 343565333 /nfs/dbraw/zinc/56/53/33/343565333.db2.gz BIAYPSKTPIIZBZ-LBPRGKRZSA-N 1 1 193.290 3.217 40 0 AGABMO CC(C)[N@H+]1CCCC[C@H]1c1ccoc1 72221617 343565337 /nfs/dbraw/zinc/56/53/37/343565337.db2.gz WQUDPBGCJQZTRQ-LBPRGKRZSA-N 1 1 193.290 3.215 40 0 AGABMO CCCC[N@H+]1CCCC[Si](C)(C)C1 195760997 344354888 /nfs/dbraw/zinc/35/48/88/344354888.db2.gz WVKUHJNRURFCDM-UHFFFAOYSA-N 1 1 199.414 3.130 40 0 AGABMO CCCC[NH2+]c1cc(C)c(N)c(C)c1 223772724 344463105 /nfs/dbraw/zinc/46/31/05/344463105.db2.gz ZELGIAURUZBIGN-UHFFFAOYSA-N 1 1 192.306 3.098 40 0 AGABMO CCCC[NH2+]c1cc(C)c(N)cc1C 223779658 344463591 /nfs/dbraw/zinc/46/35/91/344463591.db2.gz KKNKFJUEYSMJAI-UHFFFAOYSA-N 1 1 192.306 3.098 40 0 AGABMO CC(C)C[C@H](C)[N@H+]1[C@@H](C)CC[C@H]1C 4721016 351332480 /nfs/dbraw/zinc/33/24/80/351332480.db2.gz DWCNXVRUWLTLFA-TUAOUCFPSA-N 1 1 183.339 3.294 40 0 AGABMO CC(C)C[N@H+]1CCC[C@@H]1c1ccoc1 72221602 351616747 /nfs/dbraw/zinc/61/67/47/351616747.db2.gz NMZBDHFLALTYBJ-GFCCVEGCSA-N 1 1 193.290 3.073 40 0 AGABMO CC(C)C[N@H+]1CCC[C@@H]1c1ccco1 72221550 351616777 /nfs/dbraw/zinc/61/67/77/351616777.db2.gz FKAUQFLBIXNTLO-LLVKDONJSA-N 1 1 193.290 3.073 40 0 AGABMO CC(C)C[N@H+]1CCC[C@H]1c1ccco1 72221551 351616924 /nfs/dbraw/zinc/61/69/24/351616924.db2.gz FKAUQFLBIXNTLO-NSHDSACASA-N 1 1 193.290 3.073 40 0 AGABMO CC(C)C[N@H+]1CCC[C@H]1c1ccoc1 72221603 351617064 /nfs/dbraw/zinc/61/70/64/351617064.db2.gz NMZBDHFLALTYBJ-LBPRGKRZSA-N 1 1 193.290 3.073 40 0 AGABMO Cc1cccc(Nc2cc(C)cc[nH+]2)c1 169567204 524700999 /nfs/dbraw/zinc/70/09/99/524700999.db2.gz ZYMWYDIOUQAERS-UHFFFAOYSA-N 1 1 198.269 3.442 40 0 AGABMO Cc1ccc(Nc2cc(C)cc[nH+]2)cc1 169402489 525323747 /nfs/dbraw/zinc/32/37/47/525323747.db2.gz DHJXECYEZFEJBR-UHFFFAOYSA-N 1 1 198.269 3.442 40 0 AGABMO Cc1cc[nH+]c(Nc2ccccc2C)c1 228966725 525704078 /nfs/dbraw/zinc/70/40/78/525704078.db2.gz DNAMKJUDLZEWDV-UHFFFAOYSA-N 1 1 198.269 3.442 40 0 AGABMO Cc1cc[nH+]c(Nc2ccccc2)c1 148040486 525704933 /nfs/dbraw/zinc/70/49/33/525704933.db2.gz PJVIBLXEOUTRMA-UHFFFAOYSA-N 1 1 184.242 3.134 40 0 AGABMO