smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCN(CC)CCN1C(=O)C(O)=C(C(C)=O)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000019771799 539669061 /nfs/dbraw/zinc/66/90/61/539669061.db2.gz QNSRRUVYLNOULJ-INIZCTEOSA-N 0 3 361.398 2.221 50 30 FEEAHN Cc1ccccc1C[N@@H+]1CC[C@H](Cn2ccc3[n-]c(=O)c(C#N)cc3c2=O)C1 ZINC000067563024 205375197 /nfs/dbraw/zinc/37/51/97/205375197.db2.gz HGEWPKDZIPKALT-INIZCTEOSA-N 0 3 374.444 2.392 50 30 FEEAHN Cc1ccccc1C[N@H+]1CC[C@H](Cn2ccc3[n-]c(=O)c(C#N)cc3c2=O)C1 ZINC000067563024 205375200 /nfs/dbraw/zinc/37/52/00/205375200.db2.gz HGEWPKDZIPKALT-INIZCTEOSA-N 0 3 374.444 2.392 50 30 FEEAHN CC(C)NC(=O)C(C#N)C(=O)[C@H]1COc2ccc(Br)cc21 ZINC000136666142 206130290 /nfs/dbraw/zinc/13/02/90/206130290.db2.gz SIVJEYQYHJSOGJ-NEPJUHHUSA-N 0 3 351.200 2.159 50 30 FEEAHN COC(CN(C)C[C@@H]1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@H](C)[C@@]34O[C@H]4[C@H]12)OC ZINC000061992825 221138087 /nfs/dbraw/zinc/13/80/87/221138087.db2.gz VDNOZODENXPGDB-VEPVZFAASA-N 0 3 367.486 2.063 50 30 FEEAHN Cn1c(Cn2cccn2)nnc1C1CCN(Cc2ccc(C#N)cc2)CC1 ZINC000091616417 527070611 /nfs/dbraw/zinc/07/06/11/527070611.db2.gz QCNCUQNEDORRCA-UHFFFAOYSA-N 0 3 361.453 2.311 50 30 FEEAHN N#CC1(c2ccccc2)CCN(C(=O)NCCN2CCCC[C@H]2CO)CC1 ZINC000426485628 559735610 /nfs/dbraw/zinc/73/56/10/559735610.db2.gz MGUCKPGUIWJLGD-IBGZPJMESA-N 0 3 370.497 2.100 50 30 FEEAHN COCCN1CC[C@@H](CNC(=O)c2cccc(-c3ccc(C#N)nc3)c2)C1 ZINC000426512309 559736435 /nfs/dbraw/zinc/73/64/35/559736435.db2.gz RGEDZEDXYOPVFW-INIZCTEOSA-N 0 3 364.449 2.318 50 30 FEEAHN Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)NC[C@@H](c1ccccc1)[NH+](C)C ZINC000016599634 539634596 /nfs/dbraw/zinc/63/45/96/539634596.db2.gz JRDNKDXQNORWAG-IBGZPJMESA-N 0 3 366.465 2.215 50 30 FEEAHN C[C@H]1CCc2c(C#N)c(NC(=O)CN3CCN4CCC[C@@H]4C3)sc2C1 ZINC000023095830 539705977 /nfs/dbraw/zinc/70/59/77/539705977.db2.gz BQXPOWKWSSMFGL-UONOGXRCSA-N 0 3 358.511 2.463 50 30 FEEAHN C=CCN1CC[C@]2(CN(Cc3c[nH]c(CCCC)n3)CCN2C)CCC1=O ZINC000095368915 518869857 /nfs/dbraw/zinc/86/98/57/518869857.db2.gz QAOZYIDFCYNACC-NRFANRHFSA-N 0 3 373.545 2.437 50 30 FEEAHN C=CCn1cc(CNCCCNS(=O)(=O)c2ccc(C)cc2)c(C)n1 ZINC000055071304 519280353 /nfs/dbraw/zinc/28/03/53/519280353.db2.gz ASWVKVRCNQXLDA-UHFFFAOYSA-N 0 3 362.499 2.144 50 30 FEEAHN CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccco2)[C@H]1c1ccccn1 ZINC000020228955 524055682 /nfs/dbraw/zinc/05/56/82/524055682.db2.gz QTMCIGLERXDHCF-MRXNPFEDSA-N 0 3 355.394 2.205 50 30 FEEAHN CCN1CCN(C[C@@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@H](C)[C@]45O[C@@H]5[C@H]23)CC1 ZINC000035363914 539981327 /nfs/dbraw/zinc/98/13/27/539981327.db2.gz OURZJOAJOVHDAD-QEHOSYAESA-N 0 3 362.514 2.149 50 30 FEEAHN CN(C)c1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCN)cc1 ZINC000022145326 539691738 /nfs/dbraw/zinc/69/17/38/539691738.db2.gz KCLDTLMPTVFCPQ-GOSISDBHSA-N 0 3 365.433 2.290 50 30 FEEAHN Cc1ccccc1CN1CCCN(CC(=O)NC2(C#N)CCCC2)CC1 ZINC000030153901 539874920 /nfs/dbraw/zinc/87/49/20/539874920.db2.gz PWPITNSIABJZND-UHFFFAOYSA-N 0 3 354.498 2.455 50 30 FEEAHN CN(C)CCN1C(=O)C(=O)C(C(=O)c2ccccc2)[C@@H]1c1ccncc1 ZINC000004312211 204132397 /nfs/dbraw/zinc/13/23/97/204132397.db2.gz UGXIILQOJHPHIT-HVESIFNPSA-N 0 3 351.406 2.065 50 30 FEEAHN N#Cc1ccc(S(=O)(=O)N2CCC[C@H]2CN2CCCC2)cc1Cl ZINC000058181526 205255236 /nfs/dbraw/zinc/25/52/36/205255236.db2.gz GVLCWPOCXJUUGN-AWEZNQCLSA-N 0 3 353.875 2.461 50 30 FEEAHN CN(CC(=O)N[C@@H]1CCOC[C@H]1Oc1ccc(C#N)cc1)C1CCCC1 ZINC000219069786 206378685 /nfs/dbraw/zinc/37/86/85/206378685.db2.gz NMPUJEFDXYABGS-RTBURBONSA-N 0 3 357.454 2.085 50 30 FEEAHN C=CCN1CC2(CCC1=O)CCN(C[C@H]1Cc3c(nc(C)nc3C)O1)CC2 ZINC000091691612 542820324 /nfs/dbraw/zinc/82/03/24/542820324.db2.gz OBUTUFXUZDKFAZ-QGZVFWFLSA-N 0 3 370.497 2.288 50 30 FEEAHN C#CCOc1ccc(F)cc1NC(=O)NC1CCN(C[C@H](O)CC)CC1 ZINC000095996554 542986204 /nfs/dbraw/zinc/98/62/04/542986204.db2.gz XWAVOEXRXGESED-MRXNPFEDSA-N 0 3 363.433 2.195 50 30 FEEAHN C=CCN1CC[C@]2(CN(c3ncnc4sccc43)CCN2C)CCC1=O ZINC000092037825 534853154 /nfs/dbraw/zinc/85/31/54/534853154.db2.gz NSRCILWOGHZJAK-IBGZPJMESA-N 0 3 371.510 2.380 50 30 FEEAHN COc1nccc(N2CCC(c3nccn3CCN(C)C)CC2)c1C#N ZINC000091441442 537145087 /nfs/dbraw/zinc/14/50/87/537145087.db2.gz INRJZBKKTOOBCD-UHFFFAOYSA-N 0 3 354.458 2.104 50 30 FEEAHN CO[C@H]1CN(C(C)C)C[C@@H]1NC(=O)N1CCC(C#N)(c2ccccc2)CC1 ZINC000584892512 571314808 /nfs/dbraw/zinc/31/48/08/571314808.db2.gz ALBSUNJZJFXTKQ-OALUTQOASA-N 0 3 370.497 2.361 50 30 FEEAHN N#Cc1ccc(NC(=O)CCCN2CCC[C@H](N3CCCC3=O)C2)cc1 ZINC000071762551 541771216 /nfs/dbraw/zinc/77/12/16/541771216.db2.gz YOEWVAAWGPVUQF-SFHVURJKSA-N 0 3 354.454 2.364 50 30 FEEAHN CCN(CC)CCN1C(=O)C(O)=C(C(C)=O)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000019771801 204706987 /nfs/dbraw/zinc/70/69/87/204706987.db2.gz QNSRRUVYLNOULJ-MRXNPFEDSA-N 0 3 361.398 2.221 50 30 FEEAHN CN(C)CCN1C(=O)C(=O)C(C(=O)c2ccc(F)cc2)[C@H]1c1ccncc1 ZINC000005576872 206197631 /nfs/dbraw/zinc/19/76/31/206197631.db2.gz KEVUIYWPXNACFT-GROYHEBESA-N 0 3 369.396 2.204 50 30 FEEAHN C=CCN1CC2(CCC1=O)CCN(C(=O)C[C@@H](N)c1ccccc1)CC2 ZINC000091486966 518857622 /nfs/dbraw/zinc/85/76/22/518857622.db2.gz AFYMSNHPXUFVAS-GOSISDBHSA-N 0 3 355.482 2.494 50 30 FEEAHN COCCN1CC[C@H](CNC(=O)c2cccc(-c3ccc(C#N)nc3)c2)C1 ZINC000426512310 559736444 /nfs/dbraw/zinc/73/64/44/559736444.db2.gz RGEDZEDXYOPVFW-MRXNPFEDSA-N 0 3 364.449 2.318 50 30 FEEAHN COc1cccc(NC(=O)C(C#N)=C([O-])c2cnc(C(F)(F)F)nc2)c1 ZINC000123839506 571191242 /nfs/dbraw/zinc/19/12/42/571191242.db2.gz IYFQGCRWGSUXMD-GFCCVEGCSA-N 0 3 364.283 2.465 50 30 FEEAHN COc1cccc(NC(=O)C(C#N)C(=O)c2cnc(C(F)(F)F)nc2)c1 ZINC000123839506 571191244 /nfs/dbraw/zinc/19/12/44/571191244.db2.gz IYFQGCRWGSUXMD-GFCCVEGCSA-N 0 3 364.283 2.465 50 30 FEEAHN CN(C)[C@H]1CN(C(=O)c2ccc(-c3ccc(F)c(C#N)c3)cc2)C[C@@H]1O ZINC000426373873 571322010 /nfs/dbraw/zinc/32/20/10/571322010.db2.gz WAOMVUBVXPIKNT-OALUTQOASA-N 0 3 353.397 2.111 50 30 FEEAHN CN(C)CCN1C(=O)C(=O)C(C(=O)c2ccccc2)[C@H]1c1ccncc1 ZINC000019884324 539670632 /nfs/dbraw/zinc/67/06/32/539670632.db2.gz UNZDTJNIIQYUEC-QGZVFWFLSA-N 0 3 351.406 2.222 50 30 FEEAHN N#Cc1ccccc1NC(=O)C(=O)NCC1CCN(Cc2ccco2)CC1 ZINC000023127473 539706676 /nfs/dbraw/zinc/70/66/76/539706676.db2.gz REHYUAUGOUBETI-UHFFFAOYSA-N 0 3 366.421 2.118 50 30 FEEAHN CN(CC(=O)NC1CCN(Cc2ccccc2)CC1)c1ccc(C#N)cn1 ZINC000040158101 540008471 /nfs/dbraw/zinc/00/84/71/540008471.db2.gz CJZHLGRPAHUTBN-UHFFFAOYSA-N 0 3 363.465 2.170 50 30 FEEAHN N#Cc1ccc(OC[C@@H](O)CNC[C@H](c2ccco2)N2CCCC2)cc1 ZINC000040160695 205062172 /nfs/dbraw/zinc/06/21/72/205062172.db2.gz PVOVAMGOJIXORH-PKOBYXMFSA-N 0 3 355.438 2.318 50 30 FEEAHN N#Cc1cc2c(ccn(CC[C@H]3CC[N@H+](Cc4ccccc4)C3)c2=O)[n-]c1=O ZINC000067562078 205374574 /nfs/dbraw/zinc/37/45/74/205374574.db2.gz VSNMSDHXDLMQRO-QGZVFWFLSA-N 0 3 374.444 2.474 50 30 FEEAHN N#Cc1cc2c(ccn(CC[C@H]3CC[N@@H+](Cc4ccccc4)C3)c2=O)[n-]c1=O ZINC000067562078 205374579 /nfs/dbraw/zinc/37/45/79/205374579.db2.gz VSNMSDHXDLMQRO-QGZVFWFLSA-N 0 3 374.444 2.474 50 30 FEEAHN CN(CCN(CC(=O)NCC#N)Cc1ccccc1)Cc1ccccc1 ZINC000075104882 542152689 /nfs/dbraw/zinc/15/26/89/542152689.db2.gz VTAWIICTXMHMLT-UHFFFAOYSA-N 0 3 350.466 2.260 50 30 FEEAHN O=C(CC1=C(c2ccccc2)CCC1=O)NCc1cc2n(n1)CCCNC2 ZINC000082146098 526335768 /nfs/dbraw/zinc/33/57/68/526335768.db2.gz GMXSFTRSUYRIRN-UHFFFAOYSA-N 0 3 364.449 2.199 50 30 FEEAHN OCC#Cc1ccc(CN2CC[C@@H](c3ccc4c(c3)OCO4)[C@H](O)C2)cc1 ZINC000065385717 541235792 /nfs/dbraw/zinc/23/57/92/541235792.db2.gz HBAUBMKQHIHXJY-VQTJNVASSA-N 0 3 365.429 2.110 50 30 FEEAHN N#Cc1ccc(OC[C@H](O)CNC[C@H](c2ccco2)N2CCCC2)cc1 ZINC000040160697 205061205 /nfs/dbraw/zinc/06/12/05/205061205.db2.gz PVOVAMGOJIXORH-IEBWSBKVSA-N 0 3 355.438 2.318 50 30 FEEAHN COCCN1CCC[C@@H](C(=O)N2CCC(C#N)(c3ccccc3)CC2)C1 ZINC000097772980 543016077 /nfs/dbraw/zinc/01/60/77/543016077.db2.gz ZIGKJRQOUIPOMI-GOSISDBHSA-N 0 3 355.482 2.429 50 30 FEEAHN CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccncc2)[C@H]1c1ccccc1 ZINC000102485649 543071031 /nfs/dbraw/zinc/07/10/31/543071031.db2.gz BNQCZYKCNNCXTP-SELCWUDQSA-N 0 3 365.433 2.455 50 30 FEEAHN N#CC(C(=O)CCN1C(=O)[C@@H]2CC=CC[C@@H]2C1=O)c1nc2ccccc2[nH]1 ZINC000004013370 526490205 /nfs/dbraw/zinc/49/02/05/526490205.db2.gz JHWPSDWPELTFGM-MJBXVCDLSA-N 0 3 362.389 2.080 50 30 FEEAHN Cc1ccc(C#N)c(N2CCC3(CCC(=O)N([C@H]4CCN(C)C4)C3)CC2)n1 ZINC000091914711 132204619 /nfs/dbraw/zinc/20/46/19/132204619.db2.gz JLURYLZGWXTRJM-SFHVURJKSA-N 0 3 367.497 2.175 50 30 FEEAHN N#CC1(C(=O)N[C@H]2CN(Cc3ccccc3)C[C@@H]2C2CC2)CCOCC1 ZINC000091876729 542830069 /nfs/dbraw/zinc/83/00/69/542830069.db2.gz HZAFVVIXXHITOY-MOPGFXCFSA-N 0 3 353.466 2.334 50 30 FEEAHN COc1ccc(CN2CCn3nc(C#N)cc3C2)cc1CN1CCCC1 ZINC000670465104 571358434 /nfs/dbraw/zinc/35/84/34/571358434.db2.gz RNNKPGIVGHSJPQ-UHFFFAOYSA-N 0 3 351.454 2.375 50 30 FEEAHN Cc1ccc(NC(=O)CNCCCCCc2[nH]nc(N)c2C#N)cc1C ZINC000006908840 539440992 /nfs/dbraw/zinc/44/09/92/539440992.db2.gz ULDVJVIHCKMRDC-UHFFFAOYSA-N 0 3 354.458 2.422 50 30 FEEAHN C=CCN(CC=C)Cc1cccc(OC[C@@H](O)CN2CCN(CC)CC2)c1 ZINC000020781977 539677669 /nfs/dbraw/zinc/67/76/69/539677669.db2.gz WBIANEFNEFUAPP-NRFANRHFSA-N 0 3 373.541 2.238 50 30 FEEAHN C=CCn1c(CCN2CCCCC2)nnc1SCC(=O)NC(C)C ZINC000032777042 519175669 /nfs/dbraw/zinc/17/56/69/519175669.db2.gz NUGBHHKWIRAHGW-UHFFFAOYSA-N 0 3 351.520 2.109 50 30 FEEAHN C=C[C@]12C=CCN3CC[C@@]4(c5ccccc5NC(=O)[C@@]4(C(=O)OC)C1)[C@@H]32 ZINC000033807689 519305126 /nfs/dbraw/zinc/30/51/26/519305126.db2.gz JTSSMMKHJYRYEG-VRXWPRPYSA-N 0 3 350.418 2.256 50 30 FEEAHN N#Cc1cc(N2CCC[C@H](CN3CCN(c4ccccn4)CC3)C2)ccn1 ZINC000286055395 551843619 /nfs/dbraw/zinc/84/36/19/551843619.db2.gz CFZYLWNGZPHSHM-GOSISDBHSA-N 0 3 362.481 2.387 50 30 FEEAHN CCn1cc(CN(C)CCNc2cc([C@H]3CCOC3)ncn2)cc1C#N ZINC000299793888 553616011 /nfs/dbraw/zinc/61/60/11/553616011.db2.gz JENWAGVBJYJNAO-INIZCTEOSA-N 0 3 354.458 2.217 50 30 FEEAHN COc1c(Br)cc(Br)cc1C=NNC(=N)N ZINC000001410725 539341961 /nfs/dbraw/zinc/34/19/61/539341961.db2.gz PBHRYVPESUELQO-LNKIKWGQSA-N 0 3 350.014 2.037 50 30 FEEAHN CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccncc1 ZINC000005799828 539417781 /nfs/dbraw/zinc/41/77/81/539417781.db2.gz XGIWDOYBAWWNRQ-SELCWUDQSA-N 0 3 365.433 2.455 50 30 FEEAHN CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccco2)[C@@H]1c1ccncc1 ZINC000006812672 539437998 /nfs/dbraw/zinc/43/79/98/539437998.db2.gz RYCWTTULHGURQU-UYTDBDHRSA-N 0 3 355.394 2.048 50 30 FEEAHN CN1C(=O)C(=C(N)NOCc2c(F)cccc2Cl)C(=N)C12CCCC2 ZINC000058370807 540841289 /nfs/dbraw/zinc/84/12/89/540841289.db2.gz MJCCJHBUXNDCBD-UHFFFAOYSA-N 0 3 366.824 2.266 50 30 FEEAHN Cc1ccc(C#N)c(N2CCC3(CCC(=O)N([C@@H]4CCN(C)C4)C3)CC2)n1 ZINC000091914710 132204739 /nfs/dbraw/zinc/20/47/39/132204739.db2.gz JLURYLZGWXTRJM-GOSISDBHSA-N 0 3 367.497 2.175 50 30 FEEAHN N#Cc1cccnc1N1CCC[C@H](CN2CCN(c3ccccn3)CC2)C1 ZINC000058217739 136131096 /nfs/dbraw/zinc/13/10/96/136131096.db2.gz JLHVULLCNDOGFP-GOSISDBHSA-N 0 3 362.481 2.387 50 30 FEEAHN COc1ccc2c3c1O[C@H]1[C@]34CCN(C)[C@H](C2)[C@]42C=C[C@@]1(OC)[C@@H](C#N)C2 ZINC000252489674 549668836 /nfs/dbraw/zinc/66/88/36/549668836.db2.gz JWGQNJUNBCBJCO-ZDGIKXPOSA-N 0 3 364.445 2.439 50 30 FEEAHN COc1ccccc1[C@@H](C#N)NC(=O)c1cnc(C2CCN(C)CC2)[nH]1 ZINC000685942069 571101757 /nfs/dbraw/zinc/10/17/57/571101757.db2.gz MROSZJQDSHLXIC-OAHLLOKOSA-N 0 3 353.426 2.222 50 30 FEEAHN CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccccn1 ZINC000004326104 524054241 /nfs/dbraw/zinc/05/42/41/524054241.db2.gz QGRYBEQHRKJXKT-SELCWUDQSA-N 0 3 365.433 2.455 50 30 FEEAHN CC(C)(O)C#Cc1cccc(C(=O)N2CCCO[C@H](CN3CCCC3)C2)c1 ZINC000216160468 548675396 /nfs/dbraw/zinc/67/53/96/548675396.db2.gz CBIQPYRQHXZAJZ-HXUWFJFHSA-N 0 3 370.493 2.136 50 30 FEEAHN C[C@H]1CN(Cc2ccccc2)CCCN1C(=O)NCCc1ccn(C)n1 ZINC000329514584 553960772 /nfs/dbraw/zinc/96/07/72/553960772.db2.gz LXRSWUKYBQSYFS-KRWDZBQOSA-N 0 3 355.486 2.473 50 30 FEEAHN 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N#Cc1cccnc1N1CCC[C@@H](CN2CCN(c3ccccn3)CC2)C1 ZINC000058217738 136131086 /nfs/dbraw/zinc/13/10/86/136131086.db2.gz JLHVULLCNDOGFP-SFHVURJKSA-N 0 3 362.481 2.387 50 30 FEEAHN CC(C)=CCN1CCN(Cc2ccc(C#CCCO)cc2)C[C@@H]1CCO ZINC000020234009 519426688 /nfs/dbraw/zinc/42/66/88/519426688.db2.gz DVPNCROACUDKKC-QFIPXVFZSA-N 0 3 356.510 2.255 50 30 FEEAHN C=C(Cl)Cn1c2cc(OC)c(OC)cc2cc(CNC[C@@H](C)O)c1=O ZINC000012039063 539540644 /nfs/dbraw/zinc/54/06/44/539540644.db2.gz VFQOIVMYPJLBJM-GFCCVEGCSA-N 0 3 366.845 2.242 50 30 FEEAHN C=CCOc1ccc(C(=O)NCCN2CCCC[C@H]2CO)cc1OCC ZINC000055168675 540632876 /nfs/dbraw/zinc/63/28/76/540632876.db2.gz CMNZRMBURVMPKE-KRWDZBQOSA-N 0 3 362.470 2.227 50 30 FEEAHN Cc1n[nH]c(C)c1C(=O)C1C(=O)C(=O)N(CCN(C)C)[C@H]1c1ccccc1 ZINC000102741346 209241295 /nfs/dbraw/zinc/24/12/95/209241295.db2.gz JNHXOGDHVHIMTI-HVESIFNPSA-N 0 3 368.437 2.010 50 30 FEEAHN N#Cc1ccc(NC(=O)CCCN2CCC[C@@H](N3CCCC3=O)C2)cc1 ZINC000071762552 541771273 /nfs/dbraw/zinc/77/12/73/541771273.db2.gz 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CC(C)(O)C#Cc1ccc(C(=O)NC2CCN(C[C@@H]3CCCO3)CC2)cc1 ZINC000218367895 548686821 /nfs/dbraw/zinc/68/68/21/548686821.db2.gz HFPRDCOILOCMNW-FQEVSTJZSA-N 0 3 370.493 2.182 50 30 FEEAHN C=CCn1nc(C(=O)N2CCOCC2)c2c1CC[C@@H](N1CCC(C)CC1)C2 ZINC000014741888 539604813 /nfs/dbraw/zinc/60/48/13/539604813.db2.gz NPQQPLQTDSAVAP-QGZVFWFLSA-N 0 3 372.513 2.131 50 30 FEEAHN C=CCNC(=O)CNC1(c2cccc(Br)c2)CCOCC1 ZINC000055055540 540624084 /nfs/dbraw/zinc/62/40/84/540624084.db2.gz GVLRDDJIXQSCEJ-UHFFFAOYSA-N 0 3 353.260 2.347 50 30 FEEAHN C=CCn1cc(CN2CCN(C)C3(CCN(C(=O)C(C)(C)C)CC3)C2)cn1 ZINC000067726372 208108465 /nfs/dbraw/zinc/10/84/65/208108465.db2.gz CXNRKTXRSICHRW-UHFFFAOYSA-N 0 3 373.545 2.224 50 30 FEEAHN Cc1cc(C#N)c(N2CCC3(CCC(=O)N(CCN(C)C)C3)CC2)nc1C ZINC000091519244 132202141 /nfs/dbraw/zinc/20/21/41/132202141.db2.gz CGLGJEBJGGTUOG-UHFFFAOYSA-N 0 3 369.513 2.341 50 30 FEEAHN C[C@@H]1C[C@H](C)CN(CCNC(=O)C2CCN(c3ccc(C#N)cn3)CC2)C1 ZINC000040110353 136119361 /nfs/dbraw/zinc/11/93/61/136119361.db2.gz BSPSECGNRGDNHD-CALCHBBNSA-N 0 3 369.513 2.264 50 30 FEEAHN Cc1cc(C)c(C#N)c(N2CCC(Cn3cc(C(C)(C)N)nn3)CC2)n1 ZINC000019791246 524213117 /nfs/dbraw/zinc/21/31/17/524213117.db2.gz GESQLLLYMADNBS-UHFFFAOYSA-N 0 3 353.474 2.272 50 30 FEEAHN Cn1c2ccccc2nc1C(C#N)C(=O)NCCCOCc1ccco1 ZINC000095455115 527116777 /nfs/dbraw/zinc/11/67/77/527116777.db2.gz OPXBMZIPDROGJW-HNNXBMFYSA-N 0 3 352.394 2.497 50 30 FEEAHN CN1CCN(Cc2ccc(C#N)cc2)C[C@]12CCC(=O)N(CC1CC1)CC2 ZINC000230176052 548758867 /nfs/dbraw/zinc/75/88/67/548758867.db2.gz MAFWGNIMEYLDHG-JOCHJYFZSA-N 0 3 366.509 2.467 50 30 FEEAHN CN(C(=O)c1cccc(-c2cnc3c(C#N)cnn3c2)c1)C1CCN(C)CC1 ZINC000534646454 562539136 /nfs/dbraw/zinc/53/91/36/562539136.db2.gz TXLCZROJDONJSS-UHFFFAOYSA-N 0 3 374.448 2.434 50 30 FEEAHN C=CC[N-]C(=S)C(C(=O)c1ccc2c(c1)OCCO2)[n+]1ccccc1 ZINC000003290444 539362751 /nfs/dbraw/zinc/36/27/51/539362751.db2.gz SGDGUWDLFSNJBW-UHFFFAOYSA-O 0 3 355.439 2.460 50 30 FEEAHN CN(C)CCN(Cc1ccc(C#N)cc1)Cn1ncc2ccccc2c1=O ZINC000060061403 540867245 /nfs/dbraw/zinc/86/72/45/540867245.db2.gz HRNATHAJTSBDNV-UHFFFAOYSA-N 0 3 361.449 2.289 50 30 FEEAHN CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccco2)[C@H]1c1ccncc1 ZINC000019883458 524055751 /nfs/dbraw/zinc/05/57/51/524055751.db2.gz IISWWMDQMFDNHH-MRXNPFEDSA-N 0 3 355.394 2.205 50 30 FEEAHN CC(C)(O)C#Cc1ccc(C(=O)N2CCC(N3CCSCC3)CC2)o1 ZINC000952968858 681793273 /nfs/dbraw/zinc/79/32/73/681793273.db2.gz QGFFKTPGUYEJHS-UHFFFAOYSA-N 0 3 362.495 2.055 50 30 FEEAHN CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccncc1 ZINC000005799861 539417380 /nfs/dbraw/zinc/41/73/80/539417380.db2.gz XGIWDOYBAWWNRQ-GHNGSUTGSA-N 0 3 365.433 2.455 50 30 FEEAHN C=CCN1CC[C@]2(CN(Cc3cccc(OC)c3)CCN2C)CCC1=O ZINC000091494545 210073791 /nfs/dbraw/zinc/07/37/91/210073791.db2.gz LYOWBSYSXBSBET-NRFANRHFSA-N 0 3 357.498 2.380 50 30 FEEAHN C=C(C)COc1cccc(C(=O)N2CCC3(CC2)CN(C)CCN3C)c1 ZINC000067821864 541517379 /nfs/dbraw/zinc/51/73/79/541517379.db2.gz CNWGWVQJQSEFRV-UHFFFAOYSA-N 0 3 357.498 2.494 50 30 FEEAHN 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