smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCn1nccc1CN[C@H](C)c1ccc(-n2cncn2)cc1 ZINC000159895841 540436871 /nfs/dbraw/zinc/43/68/71/540436871.db2.gz XBUYBAQSNNROOJ-CYBMUJFWSA-N 0 1 296.378 2.335 20 70 CEIDMN CN(CCC1CC1)C(=O)c1cccc(-c2nnc[nH]2)c1 ZINC000159384455 366907613 /nfs/dbraw/zinc/90/76/13/366907613.db2.gz OUHVHXTXRZARPG-UHFFFAOYSA-N 0 1 270.336 2.344 20 70 CEIDMN CN(CCc1ccccn1)C(=O)c1cccc2[nH]cnc21 ZINC000159389833 366909130 /nfs/dbraw/zinc/90/91/30/366909130.db2.gz SOCXDZUJBOCIQR-UHFFFAOYSA-N 0 1 280.331 2.273 20 70 CEIDMN C[C@H]1C[C@H](CC(=O)N2CCNCC2)CC(C)(C)C1 ZINC000159450419 366914972 /nfs/dbraw/zinc/91/49/72/366914972.db2.gz OTGDUEFMLNXLCB-QWHCGFSZSA-N 0 1 252.402 2.271 20 70 CEIDMN Cc1nc(Cl)ccc1C(=O)N1CCN(CC2CC2)CC1 ZINC000159527478 366923100 /nfs/dbraw/zinc/92/31/00/366923100.db2.gz VSKKAVOQYOXKDW-UHFFFAOYSA-N 0 1 293.798 2.211 20 70 CEIDMN Cc1cc(NC(=O)CN2CC[C@@H]3CCCC[C@@H]32)on1 ZINC000159591984 366929755 /nfs/dbraw/zinc/92/97/55/366929755.db2.gz KFFJUKLUGRMKJT-RYUDHWBXSA-N 0 1 263.341 2.186 20 70 CEIDMN NC(=O)[C@@H]1CCN(Cc2ncc(-c3ccccc3)s2)C1 ZINC000159865030 366955203 /nfs/dbraw/zinc/95/52/03/366955203.db2.gz JGRBXTGFBZYDQF-GFCCVEGCSA-N 0 1 287.388 2.117 20 70 CEIDMN Cc1ccc(-c2n[nH]c(NC(=O)C3[C@@H]4CCC[C@H]34)n2)o1 ZINC000160333362 366997127 /nfs/dbraw/zinc/99/71/27/366997127.db2.gz GYRYGNVSVHKJPH-SLHIUPAKSA-N 0 1 272.308 2.358 20 70 CEIDMN OCCCNCc1c(F)cccc1Br ZINC000160261535 366987211 /nfs/dbraw/zinc/98/72/11/366987211.db2.gz NZJAWSGBBATBCM-UHFFFAOYSA-N 0 1 262.122 2.060 20 70 CEIDMN Cc1cccc2nc(CNC(=O)C3(O)CCCCC3)[nH]c21 ZINC000160395654 367002642 /nfs/dbraw/zinc/00/26/42/367002642.db2.gz ODCNZDKZPBOXHM-UHFFFAOYSA-N 0 1 287.363 2.183 20 70 CEIDMN CCN(CC)CC(=O)c1c[nH]c2ccc(C(=O)OC)cc21 ZINC000160450464 367005919 /nfs/dbraw/zinc/00/59/19/367005919.db2.gz GXNOKNFIXNYWMJ-UHFFFAOYSA-N 0 1 288.347 2.479 20 70 CEIDMN Cc1cccc2nc(CNC(=O)CC[C@@H]3CCOC3)[nH]c21 ZINC000160545653 367015190 /nfs/dbraw/zinc/01/51/90/367015190.db2.gz BROUBENSCWNHBH-GFCCVEGCSA-N 0 1 287.363 2.304 20 70 CEIDMN CC1(C)C[C@@H](NCc2cnn(-c3ccccc3)n2)CCO1 ZINC000160538421 367015826 /nfs/dbraw/zinc/01/58/26/367015826.db2.gz KPWWHZKOZRHXTF-ZDUSSCGKSA-N 0 1 286.379 2.315 20 70 CEIDMN CCc1nc(CN[C@@H](c2nc(C3CC3)no2)C(C)C)n[nH]1 ZINC000160553022 367016776 /nfs/dbraw/zinc/01/67/76/367016776.db2.gz AUGBHTWGZUZYQA-GFCCVEGCSA-N 0 1 290.371 2.114 20 70 CEIDMN Cc1cc(C[C@@H](C)NC(=O)COc2cccc(C)c2)n[nH]1 ZINC000161335194 367079968 /nfs/dbraw/zinc/07/99/68/367079968.db2.gz ZIUHLTDRLBSEQK-GFCCVEGCSA-N 0 1 287.363 2.153 20 70 CEIDMN Cc1cccc(C)c1NC(=O)CN(C)[C@@H]1CCCC[C@@H]1O ZINC000161085452 367055273 /nfs/dbraw/zinc/05/52/73/367055273.db2.gz ZWZSRYGVCGGFOI-CABCVRRESA-N 0 1 290.407 2.477 20 70 CEIDMN Cc1cc(C[C@@H](C)NC(=O)C2(c3ccccc3)CC2)n[nH]1 ZINC000161209421 367068621 /nfs/dbraw/zinc/06/86/21/367068621.db2.gz IOOMWBIFNSYCIZ-GFCCVEGCSA-N 0 1 283.375 2.497 20 70 CEIDMN Cc1cc(C[C@H](C)NC(=O)c2ccc(C)s2)n[nH]1 ZINC000161328088 367077972 /nfs/dbraw/zinc/07/79/72/367077972.db2.gz UVYZCZMKCFDLLM-QMMMGPOBSA-N 0 1 263.366 2.449 20 70 CEIDMN Cc1ccc(-c2n[nH]c(NC(=O)[C@@H]3CCOC3)c2C)o1 ZINC000161426740 367084887 /nfs/dbraw/zinc/08/48/87/367084887.db2.gz FZYOIJNJNJBEQR-SNVBAGLBSA-N 0 1 275.308 2.262 20 70 CEIDMN Cc1cc(C[C@@H](C)NC(=O)c2cc(-c3ccco3)n[nH]2)n[nH]1 ZINC000161481339 367091161 /nfs/dbraw/zinc/09/11/61/367091161.db2.gz MHDRVJMJQAODTR-SECBINFHSA-N 0 1 299.334 2.062 20 70 CEIDMN CC(C)(O)CCN1CCO[C@@]2(CCc3ccccc32)C1 ZINC000159622230 395059359 /nfs/dbraw/zinc/05/93/59/395059359.db2.gz OGUJCIDCIFPHRM-KRWDZBQOSA-N 0 1 275.392 2.321 20 70 CEIDMN Cc1ccc(-c2n[nH]c(NC(=O)c3ccccn3)n2)o1 ZINC000160381067 395060847 /nfs/dbraw/zinc/06/08/47/395060847.db2.gz VMVWLVGNEYPYIJ-UHFFFAOYSA-N 0 1 269.264 2.020 20 70 CEIDMN CC(C)n1ccnc1CN(C[C@@H]1CCOC1)C1CC1 ZINC000160789372 395062179 /nfs/dbraw/zinc/06/21/79/395062179.db2.gz RUPONRODKJVZED-ZDUSSCGKSA-N 0 1 263.385 2.465 20 70 CEIDMN CCc1nc(CN[C@H](c2nc(C)cs2)C2CC2)n[nH]1 ZINC000160629198 522354596 /nfs/dbraw/zinc/35/45/96/522354596.db2.gz MCWGFXBYXZFEOL-LBPRGKRZSA-N 0 1 277.397 2.373 20 70 CEIDMN C[C@H]1CCC[C@@H](C(=O)NCCCCN2CCOCC2)C1 ZINC000160680263 524127603 /nfs/dbraw/zinc/12/76/03/524127603.db2.gz IQPQJAKWZAWGDF-LSDHHAIUSA-N 0 1 282.428 2.041 20 70 CEIDMN Cc1ccc(OCC(=O)N2C[C@H]3CCC[C@@H](C2)N3)c(C)c1 ZINC000160344913 525384906 /nfs/dbraw/zinc/38/49/06/525384906.db2.gz FYROSVAVVPTDBQ-GASCZTMLSA-N 0 1 288.391 2.035 20 70 CEIDMN Cc1ccc(-c2n[nH]c(NC(=O)[C@@H](C)OCC3CC3)n2)o1 ZINC000160282351 540595650 /nfs/dbraw/zinc/59/56/50/540595650.db2.gz TYKCYTJOLBGYCR-SECBINFHSA-N 0 1 290.323 2.127 20 70 CEIDMN Cc1nc(CNC(=O)c2cccc(-c3nnc[nH]3)c2)cs1 ZINC000161002291 540696016 /nfs/dbraw/zinc/69/60/16/540696016.db2.gz JHHHSEYXXOLFOE-UHFFFAOYSA-N 0 1 299.359 2.167 20 70 CEIDMN Cc1cc(C[C@H](C)NC(=O)[C@@H](C)c2c(C)noc2C)n[nH]1 ZINC000161275035 540762319 /nfs/dbraw/zinc/76/23/19/540762319.db2.gz KGSSVDDOXJAYPF-WPRPVWTQSA-N 0 1 290.367 2.174 20 70 CEIDMN C[C@H]1CC[C@H](C(N)=O)CN1Cc1c(F)cccc1F ZINC000159688147 366940091 /nfs/dbraw/zinc/94/00/91/366940091.db2.gz YIPFCYLYHVPNGV-UWVGGRQHSA-N 0 1 268.307 2.051 20 70 CEIDMN COc1ccc(CNC(=O)c2c(C)n[nH]c2C(C)C)cn1 ZINC000159427710 366911875 /nfs/dbraw/zinc/91/18/75/366911875.db2.gz JEZQWOJLVYRISM-UHFFFAOYSA-N 0 1 288.351 2.175 20 70 CEIDMN CCc1ccc([C@H](C)NCC[N@@H+](C)CCOC)o1 ZINC000159431932 366912313 /nfs/dbraw/zinc/91/23/13/366912313.db2.gz NTFVFTZRNHXVLX-LBPRGKRZSA-N 0 1 254.374 2.071 20 70 CEIDMN Cc1noc(C)c1CCNC(=O)c1cccc2nc[nH]c21 ZINC000159447189 366914269 /nfs/dbraw/zinc/91/42/69/366914269.db2.gz YHIQZGNSFDPBSZ-UHFFFAOYSA-N 0 1 284.319 2.140 20 70 CEIDMN C[C@H](O)CN(C)[C@@H](C)C(=O)N[C@@H](C)c1ccc(Cl)cc1 ZINC000159503172 366919171 /nfs/dbraw/zinc/91/91/71/366919171.db2.gz UOKXUMVCOVHXIE-SRVKXCTJSA-N 0 1 298.814 2.218 20 70 CEIDMN CN(CC(=O)N(CC1CC1)CC1CC1)[C@H]1CCSC1 ZINC000159993325 366964077 /nfs/dbraw/zinc/96/40/77/366964077.db2.gz IJWMBWFODHCPQV-AWEZNQCLSA-N 0 1 282.453 2.072 20 70 CEIDMN CC(C)[C@H]1C[N@@H+](C)CCN1C(=O)NCCCC1CC1 ZINC000160404556 367001986 /nfs/dbraw/zinc/00/19/86/367001986.db2.gz YJJLMYPSQUZAHA-CQSZACIVSA-N 0 1 267.417 2.158 20 70 CEIDMN CC(C)[C@H]1CN(C)CCN1C(=O)NCCCC1CC1 ZINC000160404556 367001995 /nfs/dbraw/zinc/00/19/95/367001995.db2.gz YJJLMYPSQUZAHA-CQSZACIVSA-N 0 1 267.417 2.158 20 70 CEIDMN COc1ccc2c(c1)[C@H](NCC(=O)NC(C)C)CCCO2 ZINC000160915834 367042332 /nfs/dbraw/zinc/04/23/32/367042332.db2.gz PYRZWRXWHXJOAL-CQSZACIVSA-N 0 1 292.379 2.023 20 70 CEIDMN Cc1cc(C[C@H](C)NC(=O)C2(c3ccccc3)CC2)n[nH]1 ZINC000161209541 367067997 /nfs/dbraw/zinc/06/79/97/367067997.db2.gz IOOMWBIFNSYCIZ-LBPRGKRZSA-N 0 1 283.375 2.497 20 70 CEIDMN Cc1cc(C[C@H](C)NC(=O)c2oc(C)cc2C)n[nH]1 ZINC000161445026 367088167 /nfs/dbraw/zinc/08/81/67/367088167.db2.gz KKDHZGYTOWLORC-VIFPVBQESA-N 0 1 261.325 2.289 20 70 CEIDMN CN(Cc1cccnc1)C[C@@H](O)c1ccccc1F ZINC000218151997 370207413 /nfs/dbraw/zinc/20/74/13/370207413.db2.gz JRGSHKFQCVKQAW-OAHLLOKOSA-N 0 1 260.312 2.386 20 70 CEIDMN CCCN(CC(OC)OC)C[C@H]1COc2ccccc2O1 ZINC000160531695 395060708 /nfs/dbraw/zinc/06/07/08/395060708.db2.gz HULQHXKJZPPJTI-ZDUSSCGKSA-N 0 1 295.379 2.157 20 70 CEIDMN NC(=O)[C@@H]1CCCN1Cc1cccc(-c2ccccn2)c1 ZINC000160347081 162327981 /nfs/dbraw/zinc/32/79/81/162327981.db2.gz XOWGCERBLLORQV-INIZCTEOSA-N 0 1 281.359 2.198 20 70 CEIDMN O=C(c1ccc(Br)o1)N1C[C@H]2CCC[C@@H](C1)N2 ZINC000160585188 526662226 /nfs/dbraw/zinc/66/22/26/526662226.db2.gz RINDQBNDAPJDRE-DTORHVGOSA-N 0 1 299.168 2.009 20 70 CEIDMN Nc1cc2ccccc2cc1C(=O)N1C[C@H]2CCC[C@@H](C1)N2 ZINC000160372435 527463934 /nfs/dbraw/zinc/46/39/34/527463934.db2.gz OQJJEHOHEWSYDB-GASCZTMLSA-N 0 1 295.386 2.389 20 70 CEIDMN NCc1ccc(C(=O)N[C@@H]2C[C@H]2c2c(F)cccc2F)o1 ZINC000159380327 540081585 /nfs/dbraw/zinc/08/15/85/540081585.db2.gz KDVYANKNSDEIRI-BXKDBHETSA-N 0 1 292.285 2.302 20 70 CEIDMN CCN(C(=O)c1ccc(CN)o1)c1nc(C)cs1 ZINC000160174837 540112842 /nfs/dbraw/zinc/11/28/42/540112842.db2.gz VDADRUXGKSVBBA-UHFFFAOYSA-N 0 1 265.338 2.170 20 70 CEIDMN CCC1CCN([C@@H]2CCCN(c3cnn(C)c3)C2=O)CC1 ZINC000159428955 366912216 /nfs/dbraw/zinc/91/22/16/366912216.db2.gz BHXNSVWKQBZVLO-OAHLLOKOSA-N 0 1 290.411 2.038 20 70 CEIDMN C[C@@H](O)CN(C)[C@H](C)C(=O)N1c2ccccc2CC[C@@H]1C ZINC000159519861 366922163 /nfs/dbraw/zinc/92/21/63/366922163.db2.gz BOGNYISWLMFCLK-BFHYXJOUSA-N 0 1 290.407 2.055 20 70 CEIDMN Cc1nc(CN[C@@H]2[C@H]3CCO[C@@H]3C23CCC3)cs1 ZINC000159602960 366931603 /nfs/dbraw/zinc/93/16/03/366931603.db2.gz JDBHYEQXBBVMII-UPJWGTAASA-N 0 1 264.394 2.499 20 70 CEIDMN CCc1nc(CNC2(c3cccc(F)c3)CC2)n[nH]1 ZINC000160457692 367008452 /nfs/dbraw/zinc/00/84/52/367008452.db2.gz WRYKNWFJASVQSJ-UHFFFAOYSA-N 0 1 260.316 2.285 20 70 CEIDMN Cc1cccc2nc(CNC(=O)CC[C@H]3CCOC3)[nH]c21 ZINC000160545789 367015488 /nfs/dbraw/zinc/01/54/88/367015488.db2.gz BROUBENSCWNHBH-LBPRGKRZSA-N 0 1 287.363 2.304 20 70 CEIDMN CCc1ccccc1C(=O)N1CCN(C(C)C)CC1 ZINC000160804401 367035730 /nfs/dbraw/zinc/03/57/30/367035730.db2.gz FHNFGUVVSUHUGE-UHFFFAOYSA-N 0 1 260.381 2.415 20 70 CEIDMN CCc1cc(=O)[nH]c(CN(C)CCc2ccccc2)n1 ZINC000160889696 367040526 /nfs/dbraw/zinc/04/05/26/367040526.db2.gz KDTRHLYIHDUXJQ-UHFFFAOYSA-N 0 1 271.364 2.419 20 70 CEIDMN Cc1cc(C[C@@H](C)NC(=O)Nc2cnn(C(C)C)c2)n[nH]1 ZINC000161504119 367092229 /nfs/dbraw/zinc/09/22/29/367092229.db2.gz JEXRNZJJAJHZDD-SNVBAGLBSA-N 0 1 290.371 2.248 20 70 CEIDMN C[C@H](O)C[C@H]1CCCCCN1Cc1nnc2n1CCCC2 ZINC000217323389 153298640 /nfs/dbraw/zinc/29/86/40/153298640.db2.gz UJUSKTGCNJCDII-UONOGXRCSA-N 0 1 292.427 2.130 20 70 CEIDMN O=C(CSc1ccccc1)N1C[C@H]2CCC[C@@H](C1)N2 ZINC000159849359 162317218 /nfs/dbraw/zinc/31/72/18/162317218.db2.gz SVKFRJYHVNRTEH-BETUJISGSA-N 0 1 276.405 2.132 20 70 CEIDMN O=C(c1nccc2ccccc21)N1C[C@H]2CCC[C@@H](C1)N2 ZINC000159907027 162319211 /nfs/dbraw/zinc/31/92/11/162319211.db2.gz MGSWSBGIJAGOPA-OKILXGFUSA-N 0 1 281.359 2.201 20 70 CEIDMN O=C([C@@H]1CSc2ccccc21)N1C[C@H]2CCC[C@@H](C1)N2 ZINC000159419212 280108801 /nfs/dbraw/zinc/10/88/01/280108801.db2.gz QKDIACYAUGULKB-MBNYWOFBSA-N 0 1 288.416 2.229 20 70 CEIDMN CCN(CCN[C@@H](C)c1cnccn1)C(=O)OC(C)(C)C ZINC000159459416 297428876 /nfs/dbraw/zinc/42/88/76/297428876.db2.gz MNADWUNYLCCJPX-LBPRGKRZSA-N 0 1 294.399 2.384 20 70 CEIDMN Cc1ccn(C)c(=O)c1NC(=O)c1ccc(Cl)cc1O ZINC000161351576 297443742 /nfs/dbraw/zinc/44/37/42/297443742.db2.gz USPTXZUPRTWELV-UHFFFAOYSA-N 0 1 292.722 2.305 20 70 CEIDMN CC[C@H](CCO)NC(=O)c1ccc(CN(CC)CC)o1 ZINC000160105684 540445048 /nfs/dbraw/zinc/44/50/48/540445048.db2.gz SIBGDJVGRCCHJY-GFCCVEGCSA-N 0 1 282.384 2.012 20 70 CEIDMN Cc1cccc2nc(CNC(=O)[C@@H](C)OCC3CC3)[nH]c21 ZINC000160490523 540614871 /nfs/dbraw/zinc/61/48/71/540614871.db2.gz NMKARKSISNTVSA-LLVKDONJSA-N 0 1 287.363 2.303 20 70 CEIDMN CCc1ccc([C@@H](NC(=O)[C@@H](N)COC)C(C)C)cc1 ZINC000159415238 366910537 /nfs/dbraw/zinc/91/05/37/366910537.db2.gz HMPRGTJAABVZMF-GJZGRUSLSA-N 0 1 278.396 2.036 20 70 CEIDMN C[C@@H]1CN(Cc2cnn(-c3ccccc3)c2)CC[C@@H]1O ZINC000159424826 366911462 /nfs/dbraw/zinc/91/14/62/366911462.db2.gz CTXOXEIGBZHEIC-CJNGLKHVSA-N 0 1 271.364 2.075 20 70 CEIDMN Cc1ccc(C(=O)N2C[C@H]3CCC[C@@H](C2)N3)c(F)c1 ZINC000159498250 366919252 /nfs/dbraw/zinc/91/92/52/366919252.db2.gz WOMLZZNIPSOXGP-TXEJJXNPSA-N 0 1 262.328 2.101 20 70 CEIDMN CC(C)(C)OC(=O)N[C@@H]1CCCN(CCOCC2CC2)C1 ZINC000159513623 366921699 /nfs/dbraw/zinc/92/16/99/366921699.db2.gz HKKPSABFJLJLMN-CQSZACIVSA-N 0 1 298.427 2.402 20 70 CEIDMN CSCCCCC(=O)N1CCN(C(C)C)CC1 ZINC000159558483 366925091 /nfs/dbraw/zinc/92/50/91/366925091.db2.gz DDILNBSMLQHIHI-UHFFFAOYSA-N 0 1 258.431 2.072 20 70 CEIDMN C[C@H](CNc1ccccc1)NC(=O)CN1CCC(C)CC1 ZINC000159579257 366928080 /nfs/dbraw/zinc/92/80/80/366928080.db2.gz NUWZOVNIGOOIGY-OAHLLOKOSA-N 0 1 289.423 2.335 20 70 CEIDMN Cc1nn(C)c(C)c1NC(=O)CN1CC[C@@H]2CCCC[C@@H]21 ZINC000159609165 366931089 /nfs/dbraw/zinc/93/10/89/366931089.db2.gz UXDPIKFXHJSGOC-KBPBESRZSA-N 0 1 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