smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COC1=Nc2ccccc2[C@@H]2C[C@@H]2C=C1 254347558 572727976 /nfs/dbraw/zinc/72/79/76/572727976.db2.gz FSCVQZZIKDDUGS-GXSJLCMTSA-N 0 3 199.253 3.036 50 0 AGAAHN COC1=Nc2ccccc2[C@H]2C[C@H]2C=C1 254347568 572728696 /nfs/dbraw/zinc/72/86/96/572728696.db2.gz FSCVQZZIKDDUGS-KOLCDFICSA-N 0 3 199.253 3.036 50 0 AGAAHN COC1=Nc2ccccc2[C@@H]2C[C@H]2C=C1 254347575 572728782 /nfs/dbraw/zinc/72/87/82/572728782.db2.gz FSCVQZZIKDDUGS-MWLCHTKSSA-N 0 3 199.253 3.036 50 0 AGAAHN COC1=Nc2ccccc2[C@H]2C[C@@H]2C=C1 254347579 572729809 /nfs/dbraw/zinc/72/98/09/572729809.db2.gz FSCVQZZIKDDUGS-ONGXEEELSA-N 0 3 199.253 3.036 50 0 AGAAHN Cc1cc(Nc2ccccc2)cc(C)n1 238486525 582459996 /nfs/dbraw/zinc/45/99/96/582459996.db2.gz YBGLUIXYZLGSOM-UHFFFAOYSA-N 0 3 198.269 3.442 50 0 AGAAHN CN(Cc1ccoc1)C1CCCCC1 757159 583074394 /nfs/dbraw/zinc/07/43/94/583074394.db2.gz DUGVXKWTNQBNGG-UHFFFAOYSA-N 0 3 193.290 3.044 50 0 AGAAHN CCCN[C@@H](C)c1ccc(F)cc1F 19427645 491020948 /nfs/dbraw/zinc/02/09/48/491020948.db2.gz STCGTMRTQOIRBW-QMMMGPOBSA-N 0 3 199.244 3.025 50 0 AGAAHN Cc1ccc([C@H](N)c2ccccc2)cc1 2504661 342972741 /nfs/dbraw/zinc/97/27/41/342972741.db2.gz UHPQFNXOFFPHJW-CQSZACIVSA-N 0 3 197.281 3.043 50 0 in-vitro AGAAHN Cc1cccc([C@@H](N)c2ccccc2)c1 19414272 343054755 /nfs/dbraw/zinc/05/47/55/343054755.db2.gz OLWWNHQOJUELFD-AWEZNQCLSA-N 0 3 197.281 3.043 50 0 in-vitro AGAAHN CC[C@H](C)N[C@H](C)c1ccc(C)o1 19882278 343063372 /nfs/dbraw/zinc/06/33/72/343063372.db2.gz VEGUDDGUQKLKGD-WCBMZHEXSA-N 0 3 181.279 3.037 50 0 AGAAHN C1=NC2(CCCCC2)Cc2ccccc21 4862987 166080545 /nfs/dbraw/zinc/08/05/45/166080545.db2.gz UPBXRBOGCLETCS-UHFFFAOYSA-N 0 3 199.297 3.365 50 0 AGAAHN CC(C)(C)NCc1ccccc1Cl 6882595 166366841 /nfs/dbraw/zinc/36/68/41/166366841.db2.gz MOWSOEDCFRPTSF-UHFFFAOYSA-N 0 3 197.709 3.228 50 0 AGAAHN CC(C)(C)[C@H](N)c1ccc(F)cc1F 19968913 166379874 /nfs/dbraw/zinc/37/98/74/166379874.db2.gz OJOBBVRPQDBLPE-SNVBAGLBSA-N 0 3 199.244 3.011 50 0 in-vitro AGAAHN CC1(C)C[C@@]2(C=NCCC2)CCS1 20291360 166686644 /nfs/dbraw/zinc/68/66/44/166686644.db2.gz ODUDOSYPJVDOBK-NSHDSACASA-N 0 3 197.347 3.143 50 0 AGAAHN CCCN[C@@H](C)c1cc(F)ccc1F 19505206 166994748 /nfs/dbraw/zinc/99/47/48/166994748.db2.gz LBIGIIPELINLEI-QMMMGPOBSA-N 0 3 199.244 3.025 50 0 AGAAHN CCCN[C@H](C)c1cc(F)ccc1F 19505207 167000009 /nfs/dbraw/zinc/00/00/09/167000009.db2.gz LBIGIIPELINLEI-MRVPVSSYSA-N 0 3 199.244 3.025 50 0 AGAAHN CCCN[C@H](C)c1ccccc1Cl 19807382 167000256 /nfs/dbraw/zinc/00/02/56/167000256.db2.gz YSKIAPOYZNYIMV-SECBINFHSA-N 0 3 197.709 3.401 50 0 AGAAHN CCCN[C@H](C)c1ccc(F)cc1F 19427647 167000529 /nfs/dbraw/zinc/00/05/29/167000529.db2.gz STCGTMRTQOIRBW-MRVPVSSYSA-N 0 3 199.244 3.025 50 0 AGAAHN CN[C@@H](c1ccccc1Cl)C(C)C 38078586 168039353 /nfs/dbraw/zinc/03/93/53/168039353.db2.gz MXYPWJQFOPTFPV-LLVKDONJSA-N 0 3 197.709 3.257 50 0 in-vitro AGAAHN CN[C@H](c1ccccc1Cl)C(C)C 38078585 168055767 /nfs/dbraw/zinc/05/57/67/168055767.db2.gz MXYPWJQFOPTFPV-NSHDSACASA-N 0 3 197.709 3.257 50 0 in-vitro AGAAHN CSC(=N)Nc1c(C)cccc1C 4984189 168297783 /nfs/dbraw/zinc/29/77/83/168297783.db2.gz QKBCIDGDSBVTQG-UHFFFAOYSA-N 0 3 194.303 3.013 50 0 AGAAHN C[C@@H](N)c1c(Cl)cccc1Cl 71260701 168368298 /nfs/dbraw/zinc/36/82/98/168368298.db2.gz NRWOZHOHRZOVDA-RXMQYKEDSA-N 0 3 190.073 3.013 50 0 AGAAHN C[C@@H](N)c1cc(Cl)sc1Cl 3705338 168369417 /nfs/dbraw/zinc/36/94/17/168369417.db2.gz XQQBGSGXYCGPND-GSVOUGTGSA-N 0 3 196.102 3.075 50 0 AGAAHN C[C@@H](N)c1cc2cc(Cl)ccc2o1 3705347 168370614 /nfs/dbraw/zinc/37/06/14/168370614.db2.gz IMSCAUVOIHGEFA-ZCFIWIBFSA-N 0 3 195.649 3.106 50 0 in-vitro AGAAHN C[C@@H](NC1CC1)c1ccccc1Cl 19261346 168380007 /nfs/dbraw/zinc/38/00/07/168380007.db2.gz LLWLXYGPGGEOBT-MRVPVSSYSA-N 0 3 195.693 3.153 50 0 in-vitro AGAAHN Cc1ccc(CNC2CCCCC2)o1 798149 168813910 /nfs/dbraw/zinc/81/39/10/168813910.db2.gz NQTVZPSKHVADEH-UHFFFAOYSA-N 0 3 193.290 3.010 50 0 AGAAHN Cc1ccc([C@@H](N)c2ccccc2)cc1 4200370 168837802 /nfs/dbraw/zinc/83/78/02/168837802.db2.gz UHPQFNXOFFPHJW-AWEZNQCLSA-N 0 3 197.281 3.043 50 0 in-vitro AGAAHN Clc1ccccc1[C@@H]1CCCCN1 2577406 169024562 /nfs/dbraw/zinc/02/45/62/169024562.db2.gz FTKLHBSSVCQTMM-NSHDSACASA-N 0 3 195.693 3.155 50 0 AGAAHN Clc1ccccc1[C@H]1CCCCN1 4234866 169025164 /nfs/dbraw/zinc/02/51/64/169025164.db2.gz FTKLHBSSVCQTMM-LLVKDONJSA-N 0 3 195.693 3.155 50 0 AGAAHN Fc1ccccc1[C@@H]1CCCCCN1 3734958 169087262 /nfs/dbraw/zinc/08/72/62/169087262.db2.gz IPRHCTINBVZBNC-LBPRGKRZSA-N 0 3 193.265 3.030 50 0 in-vitro AGAAHN Fc1ccccc1[C@H]1CCCCCN1 3734957 169089511 /nfs/dbraw/zinc/08/95/11/169089511.db2.gz IPRHCTINBVZBNC-GFCCVEGCSA-N 0 3 193.265 3.030 50 0 in-vitro AGAAHN NCc1sc2ccccc2c1Cl 8731843 169233261 /nfs/dbraw/zinc/23/32/61/169233261.db2.gz UAJSRZAWRKEBLG-UHFFFAOYSA-N 0 3 197.690 3.013 50 0 in-vitro AGAAHN Cc1ccccc1[C@@H](N)c1ccccc1 19093391 171033668 /nfs/dbraw/zinc/03/36/68/171033668.db2.gz LZLNARHIRUKNFV-AWEZNQCLSA-N 0 3 197.281 3.043 50 0 in-vitro AGAAHN Cc1ccccc1[C@H](N)c1ccccc1 19093393 171033830 /nfs/dbraw/zinc/03/38/30/171033830.db2.gz LZLNARHIRUKNFV-CQSZACIVSA-N 0 3 197.281 3.043 50 0 in-vitro AGAAHN CC(C)(C)[C@@H](N)c1ccc(F)cc1F 19968912 171037191 /nfs/dbraw/zinc/03/71/91/171037191.db2.gz OJOBBVRPQDBLPE-JTQLQIEISA-N 0 3 199.244 3.011 50 0 in-vitro AGAAHN CCCCCNCc1ccccc1F 2526575 342974402 /nfs/dbraw/zinc/97/44/02/342974402.db2.gz ZAPWIPSINYZNQG-UHFFFAOYSA-N 0 3 195.281 3.106 50 0 AGAAHN C[C@H](N)c1cc2cc(Cl)ccc2o1 3705346 342983729 /nfs/dbraw/zinc/98/37/29/342983729.db2.gz IMSCAUVOIHGEFA-LURJTMIESA-N 0 3 195.649 3.106 50 0 in-vitro AGAAHN C[C@H](N)c1cc(Cl)sc1Cl 3705337 342983816 /nfs/dbraw/zinc/98/38/16/342983816.db2.gz XQQBGSGXYCGPND-VKHMYHEASA-N 0 3 196.102 3.075 50 0 AGAAHN CCCCN(C)Cc1ccccc1F 4680710 342994108 /nfs/dbraw/zinc/99/41/08/342994108.db2.gz FVGNYYMHKGYFJX-UHFFFAOYSA-N 0 3 195.281 3.058 50 0 AGAAHN CC1=NC(C)(C)Cc2c(C)cccc21 4854593 342996525 /nfs/dbraw/zinc/99/65/25/342996525.db2.gz WSWUEHLQIDTQLU-UHFFFAOYSA-N 0 3 187.286 3.139 50 0 AGAAHN CC1=CC(C)=Nc2ccc(C)cc2N1 5440847 343002566 /nfs/dbraw/zinc/00/25/66/343002566.db2.gz IAJGXTBRJDRNCF-UHFFFAOYSA-N 0 3 186.258 3.417 50 0 AGAAHN CCCCNCc1ccccc1Cl 5973592 343010672 /nfs/dbraw/zinc/01/06/72/343010672.db2.gz PUEUFOKKVOOXEW-UHFFFAOYSA-N 0 3 197.709 3.230 50 0 in-vitro AGAAHN CC1=CC(C)=Nc2ccccc2N1 6245754 343013541 /nfs/dbraw/zinc/01/35/41/343013541.db2.gz GRSQZGQYBQLHAW-UHFFFAOYSA-N 0 3 172.231 3.108 50 0 AGAAHN CC[C@H](C)NCc1ccccc1Cl 8326788 343018115 /nfs/dbraw/zinc/01/81/15/343018115.db2.gz AXSGEXKTBMNPPT-VIFPVBQESA-N 0 3 197.709 3.228 50 0 in-vitro AGAAHN C[C@H](NC1CC1)c1ccccc1Cl 19261347 343052391 /nfs/dbraw/zinc/05/23/91/343052391.db2.gz LLWLXYGPGGEOBT-QMMMGPOBSA-N 0 3 195.693 3.153 50 0 in-vitro AGAAHN Cc1cccc([C@H](N)c2ccccc2)c1 19414274 343054772 /nfs/dbraw/zinc/05/47/72/343054772.db2.gz OLWWNHQOJUELFD-CQSZACIVSA-N 0 3 197.281 3.043 50 0 in-vitro AGAAHN CCCN[C@@H](C)c1ccccc1Cl 19807381 343060715 /nfs/dbraw/zinc/06/07/15/343060715.db2.gz YSKIAPOYZNYIMV-VIFPVBQESA-N 0 3 197.709 3.401 50 0 AGAAHN CC(C)N[C@@H](C)c1ccccc1Cl 19880519 343062916 /nfs/dbraw/zinc/06/29/16/343062916.db2.gz ACHMTTKMRFPBCU-VIFPVBQESA-N 0 3 197.709 3.399 50 0 AGAAHN CC(C)N[C@H](C)c1ccccc1Cl 19880521 343062989 /nfs/dbraw/zinc/06/29/89/343062989.db2.gz ACHMTTKMRFPBCU-SECBINFHSA-N 0 3 197.709 3.399 50 0 AGAAHN CC(C)N[C@@H](C)c1ccc(F)cc1F 19880823 343063005 /nfs/dbraw/zinc/06/30/05/343063005.db2.gz YHISYOBHGSQUQS-QMMMGPOBSA-N 0 3 199.244 3.024 50 0 AGAAHN CC(C)N[C@@H](C)c1cc(F)ccc1F 19880888 343063008 /nfs/dbraw/zinc/06/30/08/343063008.db2.gz AXTPWMDRHUSTJO-QMMMGPOBSA-N 0 3 199.244 3.024 50 0 AGAAHN CC(C)N[C@H](C)c1ccc(F)cc1F 19880826 343063053 /nfs/dbraw/zinc/06/30/53/343063053.db2.gz YHISYOBHGSQUQS-MRVPVSSYSA-N 0 3 199.244 3.024 50 0 AGAAHN CC(C)N[C@H](C)c1cc(F)ccc1F 19880890 343063078 /nfs/dbraw/zinc/06/30/78/343063078.db2.gz AXTPWMDRHUSTJO-MRVPVSSYSA-N 0 3 199.244 3.024 50 0 AGAAHN CC[C@H](C)N[C@@H](C)c1ccc(C)o1 19882274 343063309 /nfs/dbraw/zinc/06/33/09/343063309.db2.gz VEGUDDGUQKLKGD-WPRPVWTQSA-N 0 3 181.279 3.037 50 0 AGAAHN CC[C@H](C)N[C@@H](C)c1ccccc1F 19882180 343063446 /nfs/dbraw/zinc/06/34/46/343063446.db2.gz BGMWTBZPONRDDP-UWVGGRQHSA-N 0 3 195.281 3.275 50 0 AGAAHN CC[C@H](C)N[C@H](C)c1ccccc1F 19882183 343063464 /nfs/dbraw/zinc/06/34/64/343063464.db2.gz BGMWTBZPONRDDP-VHSXEESVSA-N 0 3 195.281 3.275 50 0 AGAAHN CCCCCN[C@H](C)c1ccc(C)o1 19901388 343063595 /nfs/dbraw/zinc/06/35/95/343063595.db2.gz OSHMZFFPAGHNAJ-LLVKDONJSA-N 0 3 195.306 3.429 50 0 AGAAHN CCCCCN[C@@H](C)c1ccc(C)o1 19901387 343063832 /nfs/dbraw/zinc/06/38/32/343063832.db2.gz OSHMZFFPAGHNAJ-NSHDSACASA-N 0 3 195.306 3.429 50 0 AGAAHN CCCCN[C@H](C)c1ccc(C)o1 19907018 343064068 /nfs/dbraw/zinc/06/40/68/343064068.db2.gz AKZGSNHKFAIWDO-SNVBAGLBSA-N 0 3 181.279 3.039 50 0 AGAAHN CCCCN[C@@H](C)c1ccc(C)o1 19907017 343064197 /nfs/dbraw/zinc/06/41/97/343064197.db2.gz AKZGSNHKFAIWDO-JTQLQIEISA-N 0 3 181.279 3.039 50 0 AGAAHN CC1(C)C[C@]2(C=NCCC2)CCS1 20291357 343071044 /nfs/dbraw/zinc/07/10/44/343071044.db2.gz ODUDOSYPJVDOBK-LLVKDONJSA-N 0 3 197.347 3.143 50 0 AGAAHN CC(C)[C@H](N)c1cc2ccccc2o1 20592709 343074271 /nfs/dbraw/zinc/07/42/71/343074271.db2.gz UXXIDXQZKJWBET-LBPRGKRZSA-N 0 3 189.258 3.089 50 0 AGAAHN CC(C)[C@@H](N)c1cc2ccccc2o1 20592708 343074291 /nfs/dbraw/zinc/07/42/91/343074291.db2.gz UXXIDXQZKJWBET-GFCCVEGCSA-N 0 3 189.258 3.089 50 0 AGAAHN CCc1c([C@@H](C)N)oc2ccccc12 21949703 343076016 /nfs/dbraw/zinc/07/60/16/343076016.db2.gz LMMKSIKDRVVLKF-MRVPVSSYSA-N 0 3 189.258 3.015 50 0 in-vitro AGAAHN CCc1c([C@H](C)N)oc2ccccc12 21949705 343076081 /nfs/dbraw/zinc/07/60/81/343076081.db2.gz LMMKSIKDRVVLKF-QMMMGPOBSA-N 0 3 189.258 3.015 50 0 in-vitro AGAAHN Cc1c([C@@H](C)N)sc2ccccc12 32625180 343102612 /nfs/dbraw/zinc/10/26/12/343102612.db2.gz UXKMJXGBXBAIJA-MRVPVSSYSA-N 0 3 191.299 3.229 50 0 in-vitro AGAAHN Cc1c([C@H](C)N)sc2ccccc12 32625181 343102776 /nfs/dbraw/zinc/10/27/76/343102776.db2.gz UXKMJXGBXBAIJA-QMMMGPOBSA-N 0 3 191.299 3.229 50 0 in-vitro AGAAHN CCc1ccc([C@H]2CCCCCN2)o1 68576067 343411728 /nfs/dbraw/zinc/41/17/28/343411728.db2.gz MBILJSJRGXSZTP-LLVKDONJSA-N 0 3 193.290 3.047 50 0 in-vitro AGAAHN CCc1ccc([C@@H]2CCCCCN2)o1 68576065 343411788 /nfs/dbraw/zinc/41/17/88/343411788.db2.gz MBILJSJRGXSZTP-NSHDSACASA-N 0 3 193.290 3.047 50 0 in-vitro AGAAHN C[C@H](N)c1c(Cl)cccc1Cl 71260700 343551629 /nfs/dbraw/zinc/55/16/29/343551629.db2.gz NRWOZHOHRZOVDA-YFKPBYRVSA-N 0 3 190.073 3.013 50 0 in-vitro AGAAHN CC[C@@H](NC1CC1)c1ccccc1F 84354225 343635214 /nfs/dbraw/zinc/63/52/14/343635214.db2.gz QKOPIFDUXHTPAH-GFCCVEGCSA-N 0 3 193.265 3.029 50 0 AGAAHN CC[C@H](NC1CC1)c1ccccc1F 84354222 343635241 /nfs/dbraw/zinc/63/52/41/343635241.db2.gz QKOPIFDUXHTPAH-LBPRGKRZSA-N 0 3 193.265 3.029 50 0 AGAAHN CN(C)C1(c2ccco2)CCCCC1 96026712 343692268 /nfs/dbraw/zinc/69/22/68/343692268.db2.gz VJHLZHQBDGQLMV-UHFFFAOYSA-N 0 3 193.290 3.001 50 0 AGAAHN CC(C)CCN1Cc2ccccc2C1 1279161 351284512 /nfs/dbraw/zinc/28/45/12/351284512.db2.gz AAZVPMBRWXXXRV-UHFFFAOYSA-N 0 3 189.302 3.048 50 0 AGAAHN CC(C)CNCc1ccccc1Cl 6883656 351354688 /nfs/dbraw/zinc/35/46/88/351354688.db2.gz AXXMGIIZNWHLFL-UHFFFAOYSA-N 0 3 197.709 3.086 50 0 AGAAHN CC[C@@H](C)NCc1ccccc1Cl 8326037 351356313 /nfs/dbraw/zinc/35/63/13/351356313.db2.gz AXSGEXKTBMNPPT-SECBINFHSA-N 0 3 197.709 3.228 50 0 in-vitro AGAAHN CC[C@@H](C)N[C@H](C)c1ccccc1F 19882182 351396417 /nfs/dbraw/zinc/39/64/17/351396417.db2.gz BGMWTBZPONRDDP-NXEZZACHSA-N 0 3 195.281 3.275 50 0 AGAAHN CC[C@@H](C)N[C@H](C)c1ccc(C)o1 19882276 351396683 /nfs/dbraw/zinc/39/66/83/351396683.db2.gz VEGUDDGUQKLKGD-PSASIEDQSA-N 0 3 181.279 3.037 50 0 AGAAHN CC[C@@H](C)N[C@@H](C)c1ccc(C)o1 19882272 351396991 /nfs/dbraw/zinc/39/69/91/351396991.db2.gz VEGUDDGUQKLKGD-SCZZXKLOSA-N 0 3 181.279 3.037 50 0 AGAAHN CC[C@@H](C)N[C@@H](C)c1ccccc1F 19882178 351397148 /nfs/dbraw/zinc/39/71/48/351397148.db2.gz BGMWTBZPONRDDP-ZJUUUORDSA-N 0 3 195.281 3.275 50 0 AGAAHN c1ccc(-c2c[nH]c3ccncc23)cc1 97002735 351684464 /nfs/dbraw/zinc/68/44/64/351684464.db2.gz OLPYCUUQHBSPJW-UHFFFAOYSA-N 0 3 194.237 3.230 50 0 AGAAHN c1ccc(-c2cnc3cc[nH]cc2-3)cc1 97002735 351684469 /nfs/dbraw/zinc/68/44/69/351684469.db2.gz OLPYCUUQHBSPJW-UHFFFAOYSA-N 0 3 194.237 3.230 50 0 AGAAHN CCCCCCNCc1ccc(C)o1 20143544 528145123 /nfs/dbraw/zinc/14/51/23/528145123.db2.gz INKFHCBPUHWCKQ-UHFFFAOYSA-N 0 3 195.306 3.258 50 0 AGAAHN