smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(=NNc1nc2ccccc2s1)c1ccc(C)cc1 ZINC000004474899 169970297 /nfs/dbraw/zinc/97/02/97/169970297.db2.gz YORUQFAJOBESTQ-LDADJPATSA-N 0 1 281.384 4.441 50 30 CIEAMN CC(=[NH+][N-]c1nc2ccccc2s1)c1ccc(C)cc1 ZINC000004474899 169970298 /nfs/dbraw/zinc/97/02/98/169970298.db2.gz YORUQFAJOBESTQ-LDADJPATSA-N 0 1 281.384 4.441 50 30 CIEAMN Cc1ccccc1C=NNc1nc2ccccc2s1 ZINC000004996172 170051830 /nfs/dbraw/zinc/05/18/30/170051830.db2.gz OUKGDKUCGGEHBP-MHWRWJLKSA-N 0 1 267.357 4.051 50 30 CIEAMN CC(C)c1nc2ccc(N=Cc3ccco3)cc2[nH]1 ZINC000005911495 170154443 /nfs/dbraw/zinc/15/44/43/170154443.db2.gz SHURLGGSHLQVGT-CXUHLZMHSA-N 0 1 253.305 4.030 50 30 CIEAMN C=C(C)C(=O)Nc1ccc(-c2nc3ccc(C)cc3[nH]2)cc1 ZINC000007343584 170277842 /nfs/dbraw/zinc/27/78/42/170277842.db2.gz BYDKQEIVDIWMPJ-UHFFFAOYSA-N 0 1 291.354 4.053 50 30 CIEAMN Cc1ccc2nc(SC=CC(=O)c3ccccc3)[nH]c2c1 ZINC000033385035 171788526 /nfs/dbraw/zinc/78/85/26/171788526.db2.gz HIUJBVTVPXLPNE-KTKRTIGZSA-N 0 1 294.379 4.360 50 30 CIEAMN N#Cc1c(F)cccc1C(C#N)c1c(F)cccc1Cl ZINC000001401256 260004389 /nfs/dbraw/zinc/00/43/89/260004389.db2.gz GCNVAVXPDWBAFR-LLVKDONJSA-N 0 1 288.684 4.145 50 30 CIEAMN CC(C)=NC[C@H](C)C(O)(c1ccccc1)c1ccccc1 ZINC000031570778 260142349 /nfs/dbraw/zinc/14/23/49/260142349.db2.gz OXJDSESRLSBTCU-INIZCTEOSA-N 0 1 281.399 4.039 50 30 CIEAMN CC(=NNc1nc2ccccc2s1)c1ccc(C)cc1 ZINC000254557446 566834045 /nfs/dbraw/zinc/83/40/45/566834045.db2.gz YORUQFAJOBESTQ-UHFFFAOYSA-N 0 1 281.384 4.441 50 30 CIEAMN CC(=[NH+][N-]c1nc2ccccc2s1)c1ccc(C)cc1 ZINC000254557446 566834057 /nfs/dbraw/zinc/83/40/57/566834057.db2.gz YORUQFAJOBESTQ-UHFFFAOYSA-N 0 1 281.384 4.441 50 30 CIEAMN C=CCc1cccc(C=Nc2ccc3nc(C)[nH]c3c2)c1O ZINC000252462718 567051159 /nfs/dbraw/zinc/05/11/59/567051159.db2.gz VOVWFTCEEHESHA-UHFFFAOYSA-N 0 1 291.354 4.056 50 30 CIEAMN C#C[C@H]1CCCC[C@H]1/N=C/c1cc(Cl)cc(Cl)c1O ZINC000004390416 567857472 /nfs/dbraw/zinc/85/74/72/567857472.db2.gz ANXUIZRHXOAZJA-GHEVOSPTSA-N 0 1 296.197 4.310 50 30 CIEAMN O/N=C(\CSc1ccc(Cl)cc1)c1ccccc1 ZINC000100467704 567927231 /nfs/dbraw/zinc/92/72/31/567927231.db2.gz UCXOPFQTWGQGFY-JQIJEIRASA-N 0 1 277.776 4.311 50 30 CIEAMN C[C@H](c1ccccc1Cl)N(C)CCC(C)(C)C#N ZINC000087595565 570338082 /nfs/dbraw/zinc/33/80/82/570338082.db2.gz CBCKDVSUZHBBIU-GFCCVEGCSA-N 0 1 264.800 4.273 50 30 CIEAMN N#Cc1c(F)cccc1C(C#N)c1c(F)cccc1Cl ZINC000001401257 260004181 /nfs/dbraw/zinc/00/41/81/260004181.db2.gz GCNVAVXPDWBAFR-NSHDSACASA-N 0 1 288.684 4.145 50 30 CIEAMN CCCC(=NNc1ccc([N+](=O)[O-])cc1)c1ccccc1 ZINC000252460311 567052568 /nfs/dbraw/zinc/05/25/68/567052568.db2.gz DIMFFMBAKGXAHX-UHFFFAOYSA-N 0 1 283.331 4.211 50 30 CIEAMN CCc1ccc(C(=O)CC=Nc2ccc(Cl)cn2)cc1 ZINC000000157513 567820701 /nfs/dbraw/zinc/82/07/01/567820701.db2.gz PELVVIFXPCDWCU-KTKRTIGZSA-N 0 1 286.762 4.106 50 30 CIEAMN Cc1cccc(Cl)c1-c1nc2ccc(C#N)cc2[nH]1 ZINC000067921141 570394031 /nfs/dbraw/zinc/39/40/31/570394031.db2.gz VWLNEZAIMBDTTJ-UHFFFAOYSA-N 0 1 267.719 4.063 50 30 CIEAMN C#Cc1cccc(/N=C/c2cc(Cl)cc(Cl)c2O)c1 ZINC000095626607 185015870 /nfs/dbraw/zinc/01/58/70/185015870.db2.gz NFCUIGOZOMHBSW-GIJQJNRQSA-N 0 1 290.149 4.431 50 30 CIEAMN C=C(C)Cn1c2ccccc2nc1[C@@H](C)N1CCCCC1 ZINC000005210125 170076177 /nfs/dbraw/zinc/07/61/77/170076177.db2.gz UVLYFPGHWZZQPA-OAHLLOKOSA-N 0 1 283.419 4.159 50 30 CIEAMN C[C@@H](NCc1cccc(C#N)c1)c1cc2ccccc2o1 ZINC000022817409 171399785 /nfs/dbraw/zinc/39/97/85/171399785.db2.gz VUYUOHYLZJSHTN-CYBMUJFWSA-N 0 1 276.339 4.155 50 30 CIEAMN CCCCCC#CCN1CCCC[C@@H]1c1cccnc1 ZINC000013002831 528100232 /nfs/dbraw/zinc/10/02/32/528100232.db2.gz LFGKVBBGXRWEQI-GOSISDBHSA-N 0 1 270.420 4.192 50 30 CIEAMN C=CCc1ccccc1OCc1nc2ccc(F)cc2[nH]1 ZINC000015833516 566896967 /nfs/dbraw/zinc/89/69/67/566896967.db2.gz ATFQEJFMEQBQHF-UHFFFAOYSA-N 0 1 282.318 4.010 50 30 CIEAMN COc1ccc(C(C)=NNc2nc3ccccc3s2)cc1 ZINC000004380405 567864354 /nfs/dbraw/zinc/86/43/54/567864354.db2.gz ZVDSAIAXLVLLBK-UHFFFAOYSA-N 0 1 297.383 4.141 50 30 CIEAMN COc1ccc(C(C)=[NH+][N-]c2nc3ccccc3s2)cc1 ZINC000004380405 567864355 /nfs/dbraw/zinc/86/43/55/567864355.db2.gz ZVDSAIAXLVLLBK-UHFFFAOYSA-N 0 1 297.383 4.141 50 30 CIEAMN Fc1ccc(C=NN=c2[nH]c3ccc(Cl)cc3o2)cc1 ZINC000017056712 567874945 /nfs/dbraw/zinc/87/49/45/567874945.db2.gz SCSOYVZEKAFHAG-CAOOACKPSA-N 0 1 289.697 4.066 50 30 CIEAMN CSc1ccc(/C=C/C(=O)c2ccccc2O)cc1 ZINC000028713570 567884050 /nfs/dbraw/zinc/88/40/50/567884050.db2.gz ILBUFDBWHFQAKZ-DHZHZOJOSA-N 0 1 270.353 4.010 50 30 CIEAMN c1[nH]c2ccccc2c1CN=Nc1cccc2cccnc21 ZINC000252625504 567930275 /nfs/dbraw/zinc/93/02/75/567930275.db2.gz QLMFOQYHZJSYJF-UHFFFAOYSA-N 0 1 286.338 4.162 50 30 CIEAMN Clc1cccc(C=NN=c2[nH]c3ccccc3s2)c1 ZINC000004828316 170024901 /nfs/dbraw/zinc/02/49/01/170024901.db2.gz JUVJUTPVQMMEEB-CXUHLZMHSA-N 0 1 287.775 4.396 50 30 CIEAMN COc1ccc(C=Nc2ccc3nc(C(C)C)[nH]c3c2)cc1 ZINC000008657228 170344290 /nfs/dbraw/zinc/34/42/90/170344290.db2.gz UZCTWIJSIABFOQ-YBFXNURJSA-N 0 1 293.370 4.446 50 30 CIEAMN CC(C)=NC[C@@H](C)C(O)(c1ccccc1)c1ccccc1 ZINC000031570782 260142455 /nfs/dbraw/zinc/14/24/55/260142455.db2.gz OXJDSESRLSBTCU-MRXNPFEDSA-N 0 1 281.399 4.039 50 30 CIEAMN Cc1ccc(C/N=C/c2ccc(OC3CSC3)cc2)cc1 ZINC000000440087 533729179 /nfs/dbraw/zinc/72/91/79/533729179.db2.gz QSESJVPTEMLMRG-YBFXNURJSA-N 0 1 297.423 4.108 50 30 CIEAMN CC(C)CCCC#CCN1CCCC[C@@H]1c1cccnc1 ZINC000055243452 519637285 /nfs/dbraw/zinc/63/72/85/519637285.db2.gz FALZIPIZZJECMF-LJQANCHMSA-N 0 1 284.447 4.438 50 30 CIEAMN CCCCCC#CCN1CCCC[C@H]1c1cccnc1 ZINC000055226911 519921474 /nfs/dbraw/zinc/92/14/74/519921474.db2.gz LFGKVBBGXRWEQI-SFHVURJKSA-N 0 1 270.420 4.192 50 30 CIEAMN N#C[C@@H]1CCC[C@H](N[C@H](c2ccco2)c2ccccc2)C1 ZINC000248949568 566961156 /nfs/dbraw/zinc/96/11/56/566961156.db2.gz ZRHZFCMQJHFHHH-HFTRVMKXSA-N 0 1 280.371 4.041 50 30 CIEAMN O=[N+]([O-])c1ccc(/C=N/CC23CC4CC(CC(C4)C2)C3)cc1 ZINC000004141452 567189418 /nfs/dbraw/zinc/18/94/18/567189418.db2.gz KSOFIRQEMYPJHA-YBFXNURJSA-N 0 1 298.386 4.230 50 30 CIEAMN O=C(/C=C/c1ccccc1Cl)c1cc(F)ccc1O ZINC000004279011 567191899 /nfs/dbraw/zinc/19/18/99/567191899.db2.gz STLSPFHJUYEIBD-FNORWQNLSA-N 0 1 276.694 4.081 50 30 CIEAMN Clc1ccc(/C=N/[C@H]2C[C@@H]2c2ccccc2)cc1 ZINC000016034225 567872013 /nfs/dbraw/zinc/87/20/13/567872013.db2.gz SEJGJJWQNRGYNI-MAIUNSNDSA-N 0 1 255.748 4.315 50 30 CIEAMN O/N=C/c1cc(Cl)ccc1OCc1ccccc1Cl ZINC000100893783 567914189 /nfs/dbraw/zinc/91/41/89/567914189.db2.gz WTJCHZPEHFPZBV-CAOOACKPSA-N 0 1 296.153 4.381 50 30 CIEAMN O=C(/C=C/c1cc2ccccc2o1)c1ccccc1O ZINC000003898706 567945785 /nfs/dbraw/zinc/94/57/85/567945785.db2.gz UAXZOPMIDQFURM-MDZDMXLPSA-N 0 1 264.280 4.035 50 30 CIEAMN N#Cc1ccccc1CN1CCC(Cc2ccccc2)CC1 ZINC000014915025 570301039 /nfs/dbraw/zinc/30/10/39/570301039.db2.gz IASJGSUHIQPKSH-UHFFFAOYSA-N 0 1 290.410 4.013 50 30 CIEAMN Cc1[nH]c(S[C@@H]2CC[C@@H](C#N)C2)nc1Cc1ccccc1 ZINC000253432494 570386133 /nfs/dbraw/zinc/38/61/33/570386133.db2.gz KRFDJBUGGVTFIT-HUUCEWRRSA-N 0 1 297.427 4.093 50 30 CIEAMN C=C(C)C[C@H](NCc1ccco1)c1ccc(OC)cc1 ZINC000000209343 169575536 /nfs/dbraw/zinc/57/55/36/169575536.db2.gz NROBDEBYLPIACA-KRWDZBQOSA-N 0 1 271.360 4.085 50 30 CIEAMN O=C(/C=C/c1ccccc1)c1ccc2ccccc2c1O ZINC000004836747 170026616 /nfs/dbraw/zinc/02/66/16/170026616.db2.gz SDJKQYUTPDOVQI-JLHYYAGUSA-N 0 1 274.319 4.442 50 30 CIEAMN CC(=NN=c1[nH]c2ccc(Cl)cc2o1)c1ccccc1 ZINC000004899195 170038039 /nfs/dbraw/zinc/03/80/39/170038039.db2.gz XSJDAXYHQNNLJN-VCHYOVAHSA-N 0 1 285.734 4.317 50 30 CIEAMN O/N=C1\C[C@H](c2ccccc2)Oc2ccc(Cl)cc21 ZINC000006061977 170173196 /nfs/dbraw/zinc/17/31/96/170173196.db2.gz BXFSXGPNJNTWDP-OVGFGYAMSA-N 0 1 273.719 4.042 50 30 CIEAMN C=CCNCc1cc(Cl)cc(Cl)c1OC(C)C ZINC000040729824 174388379 /nfs/dbraw/zinc/38/83/79/174388379.db2.gz WTTIUPXFSMLRMM-UHFFFAOYSA-N 0 1 274.191 4.056 50 30 CIEAMN Clc1ccccc1NC1=NCCCC12CCCC2 ZINC000096027783 567139050 /nfs/dbraw/zinc/13/90/50/567139050.db2.gz PBFKHDHMCKEOSQ-UHFFFAOYSA-N 0 1 262.784 4.314 50 30 CIEAMN CC(C)(Cc1ccc(F)cc1)/N=C/c1ccccc1 ZINC000000156476 567820677 /nfs/dbraw/zinc/82/06/77/567820677.db2.gz HPAANHNPBCGDLR-CPNJWEJPSA-N 0 1 255.336 4.266 50 30 CIEAMN CC(C)c1ccc(/C=C/C(=O)c2ccccc2O)cc1 ZINC000004280575 567856540 /nfs/dbraw/zinc/85/65/40/567856540.db2.gz SONSBCPVVSAMDY-FMIVXFBMSA-N 0 1 266.340 4.412 50 30 CIEAMN N#Cc1ccc(CSc2nc3ccc(Cl)cc3[nH]2)cc1 ZINC000004484998 567868217 /nfs/dbraw/zinc/86/82/17/567868217.db2.gz RXGQDVBPESKQSG-UHFFFAOYSA-N 0 1 299.786 4.380 50 30 CIEAMN C=C(Cl)CSc1nc2ccc(Cl)cc2[nH]1 ZINC000010621625 567876532 /nfs/dbraw/zinc/87/65/32/567876532.db2.gz OWDMOQXFXCRRKB-UHFFFAOYSA-N 0 1 259.161 4.061 50 30 CIEAMN N#Cc1cccc(CNCc2ccc(Cl)cc2Cl)c1 ZINC000011037635 567883964 /nfs/dbraw/zinc/88/39/64/567883964.db2.gz GWJIFCCNTMXGRP-UHFFFAOYSA-N 0 1 291.181 4.155 50 30 CIEAMN C[C@H](NCc1cccc(C#N)c1)c1ccccc1Cl ZINC000011038124 567884063 /nfs/dbraw/zinc/88/40/63/567884063.db2.gz HRSPGNSLLXGHPC-LBPRGKRZSA-N 0 1 270.763 4.062 50 30 CIEAMN CCCCCCCCCCCC(O)=CC(=O)OC ZINC000072400066 567902661 /nfs/dbraw/zinc/90/26/61/567902661.db2.gz DTBSXIIDKUOHEN-UHFFFAOYSA-N 0 1 256.386 4.040 50 30 in-vitro CIEAMN CCCCCCCC[C@H](C(=O)OCC)N1CCCCC1 ZINC000097973048 567905582 /nfs/dbraw/zinc/90/55/82/567905582.db2.gz ASWQFWVKZZKGHH-MRXNPFEDSA-N 0 1 283.456 4.155 50 30 CIEAMN O/N=C/c1ccc(-c2cc(Cl)ccc2Cl)o1 ZINC000100123049 567915782 /nfs/dbraw/zinc/91/57/82/567915782.db2.gz RYRUJBVKIOISNY-MKMNVTDBSA-N 0 1 256.088 4.062 50 30 CIEAMN O/N=C\c1ccc(-c2ccc(Cl)c(Cl)c2)o1 ZINC000100615064 567936758 /nfs/dbraw/zinc/93/67/58/567936758.db2.gz DNKJISDWVCAADD-NSIKDUERSA-N 0 1 256.088 4.062 50 30 CIEAMN C=CCN(Cc1ccccc1)Cc1cnc2ccccc2c1 ZINC000253397369 131143242 /nfs/dbraw/zinc/14/32/42/131143242.db2.gz YJNIZEWQFLEMDI-UHFFFAOYSA-N 0 1 288.394 4.423 50 30 CIEAMN CC(N=Nc1cccc2cccnc21)c1ccc(F)cc1 ZINC000005621284 170121127 /nfs/dbraw/zinc/12/11/27/170121127.db2.gz WKFQKCUWKRFNBW-UDWIEESQSA-N 0 1 279.318 4.210 50 30 CIEAMN C=CCN(CC=C)Cc1c(C)[nH]c2cc(C)cc(C)c2c1=O ZINC000008717408 170349448 /nfs/dbraw/zinc/34/94/48/170349448.db2.gz PFLWODMFMHWUCA-UHFFFAOYSA-N 0 1 296.414 4.040 50 30 CIEAMN Cc1ccc2nc(SCc3cccc(C#N)c3)[nH]c2c1 ZINC000009191784 170366250 /nfs/dbraw/zinc/36/62/50/170366250.db2.gz XFUAHZJBTGCNAB-UHFFFAOYSA-N 0 1 279.368 4.035 50 30 CIEAMN N#C[C@@H]1CCC[C@@H](N[C@H](c2ccco2)c2ccccc2)C1 ZINC000248949571 566960316 /nfs/dbraw/zinc/96/03/16/566960316.db2.gz ZRHZFCMQJHFHHH-KYJSFNMBSA-N 0 1 280.371 4.041 50 30 CIEAMN N#CC1CCC[C@@](Cc2ccccc2)(c2ccccc2)C1=O ZINC000001564916 567055626 /nfs/dbraw/zinc/05/56/26/567055626.db2.gz ZXSFYIXLJPDABS-FXAWDEMLSA-N 0 1 289.378 4.060 50 30 CIEAMN C#C[C@@H]1CCCC[C@H]1/N=C/c1cc(Cl)cc(Cl)c1O ZINC000004390415 567857417 /nfs/dbraw/zinc/85/74/17/567857417.db2.gz ANXUIZRHXOAZJA-UHAPALRBSA-N 0 1 296.197 4.310 50 30 CIEAMN Clc1ccc(/C=N/[C@@H]2C[C@H]2c2ccccc2)cc1 ZINC000016034226 567871893 /nfs/dbraw/zinc/87/18/93/567871893.db2.gz SEJGJJWQNRGYNI-CHOUFLSKSA-N 0 1 255.748 4.315 50 30 CIEAMN CCCCCCCC[C@@H](C(=O)OCC)N1CCCCC1 ZINC000097973047 567905570 /nfs/dbraw/zinc/90/55/70/567905570.db2.gz ASWQFWVKZZKGHH-INIZCTEOSA-N 0 1 283.456 4.155 50 30 CIEAMN Oc1c(Cl)cc(Cl)cc1/C=N/c1ccccc1 ZINC000100034082 567911971 /nfs/dbraw/zinc/91/19/71/567911971.db2.gz KPZGIZUDIQQRIK-LZYBPNLTSA-N 0 1 266.127 4.450 50 30 CIEAMN N#Cc1c2c(sc1/N=C/N1CCCCC1)CCCCC2 ZINC000000180772 567924401 /nfs/dbraw/zinc/92/44/01/567924401.db2.gz NGFTWYFGERSWNQ-LDADJPATSA-N 0 1 287.432 4.034 50 30 CIEAMN CN=C(Nc1ccc(Cl)cc1)c1ccc(Cl)cc1 ZINC000050077915 567925123 /nfs/dbraw/zinc/92/51/23/567925123.db2.gz CZXXVANBDOMCMR-UHFFFAOYSA-N 0 1 279.170 4.291 50 30 CIEAMN CN=C(Nc1ccc(Cl)c(Cl)c1)c1ccccc1 ZINC000025539672 567948866 /nfs/dbraw/zinc/94/88/66/567948866.db2.gz WGQNOCXTTRTUIX-UHFFFAOYSA-N 0 1 279.170 4.291 50 30 CIEAMN O=C(C=Cc1ccccc1)c1nc2ccc(Cl)cc2[nH]1 ZINC000006694628 570217796 /nfs/dbraw/zinc/21/77/96/570217796.db2.gz DHSNOUBHOYRJPU-RMKNXTFCSA-N 0 1 282.730 4.112 50 30 CIEAMN N#Cc1c(=O)[nH]c(-c2ccc(Cl)cc2)cc1-c1ccco1 ZINC000000130549 570386807 /nfs/dbraw/zinc/38/68/07/570386807.db2.gz SMCWCABWZCTFEL-UHFFFAOYSA-N 0 1 296.713 4.239 50 30 CIEAMN N#Cc1c(=O)[nH]c(-c2ccc(F)cc2)cc1-c1cccs1 ZINC000000131415 570386821 /nfs/dbraw/zinc/38/68/21/570386821.db2.gz RVHGXNSHNZXNLF-UHFFFAOYSA-N 0 1 296.326 4.193 50 30 CIEAMN C=CCCCCCCCCc1nnc(SCC)[nH]1 ZINC000006784286 170243521 /nfs/dbraw/zinc/24/35/21/170243521.db2.gz AQEFQLYFAKQCRN-UHFFFAOYSA-N 0 1 267.442 4.376 50 30 CIEAMN C=CCCCCCCCCc1n[nH]c(SCC)n1 ZINC000006784286 170243522 /nfs/dbraw/zinc/24/35/22/170243522.db2.gz AQEFQLYFAKQCRN-UHFFFAOYSA-N 0 1 267.442 4.376 50 30 CIEAMN C=CCN(CC=C)Cc1c(C)[nH]c2c(C)c(C)ccc2c1=O ZINC000008714063 170348656 /nfs/dbraw/zinc/34/86/56/170348656.db2.gz PDTAZOCERJJOKM-UHFFFAOYSA-N 0 1 296.414 4.040 50 30 CIEAMN C=CCNCc1cc(Cl)cc(Cl)c1OCCC ZINC000020930187 171281047 /nfs/dbraw/zinc/28/10/47/171281047.db2.gz MSBKJKQAQJDMCR-UHFFFAOYSA-N 0 1 274.191 4.058 50 30 CIEAMN C[C@H](NCc1cccc(C#N)c1)c1cc2ccccc2o1 ZINC000022817415 171399808 /nfs/dbraw/zinc/39/98/08/171399808.db2.gz VUYUOHYLZJSHTN-ZDUSSCGKSA-N 0 1 276.339 4.155 50 30 CIEAMN COc1ccc(C(C)N=Nc2ccccc2Cl)cc1 ZINC000038374497 174140672 /nfs/dbraw/zinc/14/06/72/174140672.db2.gz PQECDZYBKSWJNA-BOPFTXTBSA-N 0 1 274.751 4.185 50 30 CIEAMN N#Cc1ccccc1CN1CCCCC[C@H]1c1ccco1 ZINC000077355778 177256294 /nfs/dbraw/zinc/25/62/94/177256294.db2.gz QURDZKWEWPLHEY-KRWDZBQOSA-N 0 1 280.371 4.269 50 30 CIEAMN CSc1ccccc1NC(=S)NC1CCCCC1 ZINC000013684950 567893912 /nfs/dbraw/zinc/89/39/12/567893912.db2.gz OMGWTYQQOSNJHG-UHFFFAOYSA-N 0 1 280.462 4.439 50 30 CIEAMN C=C(C)C[C@H](NCc1ccco1)c1ccc(C)cc1 ZINC000000300133 566899546 /nfs/dbraw/zinc/89/95/46/566899546.db2.gz KFBRGCKMQKZGPT-KRWDZBQOSA-N 0 1 255.361 4.385 50 30 CIEAMN Cc1ccc2nc(SCc3ccccc3C#N)[nH]c2c1 ZINC000018227590 567119277 /nfs/dbraw/zinc/11/92/77/567119277.db2.gz STCZSSBMSNFHLE-UHFFFAOYSA-N 0 1 279.368 4.035 50 30 CIEAMN CN(C)/C=N/c1cc(Cl)c(-n2cccc2)cc1Cl ZINC000004300537 567856746 /nfs/dbraw/zinc/85/67/46/567856746.db2.gz MNPBHWOZBXGJSI-CXUHLZMHSA-N 0 1 282.174 4.006 50 30 CIEAMN N#Cc1ccc(CNC(c2ccccc2)c2ccccc2)cc1 ZINC000014915592 570300963 /nfs/dbraw/zinc/30/09/63/570300963.db2.gz BOMDGVCEHXHSTD-UHFFFAOYSA-N 0 1 298.389 4.437 50 30 CIEAMN CC(C)(C)c1ccc(Nc2nc3ccc(C#N)cc3[nH]2)cc1 ZINC000082740559 178264274 /nfs/dbraw/zinc/26/42/74/178264274.db2.gz BQPYYTDDPDJCGA-UHFFFAOYSA-N 0 1 290.370 4.476 50 30 in-vitro CIEAMN Cc1ccc2cc(C)c(=NN=Cc3cccs3)[nH]c2c1 ZINC000004719069 170004706 /nfs/dbraw/zinc/00/47/06/170004706.db2.gz YQYHHHPMJDOTBO-LICLKQGHSA-N 0 1 281.384 4.359 50 30 CIEAMN Clc1ccc(/C=N/[C@@H]2C[C@@H]2c2ccccc2)cc1 ZINC000004772091 170014861 /nfs/dbraw/zinc/01/48/61/170014861.db2.gz SEJGJJWQNRGYNI-JDPRVQSZSA-N 0 1 255.748 4.315 50 30 CIEAMN CSc1ccc(C=NN=c2[nH]c3ccccc3s2)cc1 ZINC000015684941 566889204 /nfs/dbraw/zinc/88/92/04/566889204.db2.gz LIRGRMZIIQFKIN-UHFFFAOYSA-N 0 1 299.424 4.464 50 30 CIEAMN CSc1ccc(C=[NH+][N-]c2nc3ccccc3s2)cc1 ZINC000015684941 566889213 /nfs/dbraw/zinc/88/92/13/566889213.db2.gz LIRGRMZIIQFKIN-UHFFFAOYSA-N 0 1 299.424 4.464 50 30 CIEAMN N#Cc1ccc(CN2CCC[C@@H]2c2ccc(F)cc2)cc1 ZINC000012911379 566927818 /nfs/dbraw/zinc/92/78/18/566927818.db2.gz LJALMXFPSCQOGQ-GOSISDBHSA-N 0 1 280.346 4.034 50 30 CIEAMN CN(Cc1ccccc1C#N)[C@H]1CCCc2ccccc21 ZINC000016342872 566943803 /nfs/dbraw/zinc/94/38/03/566943803.db2.gz YMHNBXVLLFRRFO-IBGZPJMESA-N 0 1 276.383 4.068 50 30 CIEAMN Cc1ccc(C(=O)/C=C/c2cc3ccccc3o2)c(O)c1 ZINC000004025033 567185802 /nfs/dbraw/zinc/18/58/02/567185802.db2.gz BLTRGCUHBWMPKC-VQHVLOKHSA-N 0 1 278.307 4.343 50 30 CIEAMN CCCCCCCCn1c(=O)c2ccccc2[nH]c1=S ZINC000003299745 567852478 /nfs/dbraw/zinc/85/24/78/567852478.db2.gz MNBKNTWRJXXYNY-UHFFFAOYSA-N 0 1 290.432 4.420 50 30 CIEAMN CCOc1ccc(C=[NH+][N-]c2nc3ccccc3s2)cc1 ZINC000004177377 567855756 /nfs/dbraw/zinc/85/57/56/567855756.db2.gz YYFXQDRFRHUASY-GZTJUZNOSA-N 0 1 297.383 4.141 50 30 CIEAMN O=C(CC=Nc1ccccn1)c1ccc2ccccc2c1 ZINC000210073462 567945005 /nfs/dbraw/zinc/94/50/05/567945005.db2.gz CWCSAMPBXSJPBI-BENRWUELSA-N 0 1 274.323 4.043 50 30 CIEAMN CCCCCCCCCCCCN1CCOCC1 ZINC000044265662 570235382 /nfs/dbraw/zinc/23/53/82/570235382.db2.gz ZRIILUSQBDFVNY-UHFFFAOYSA-N 0 1 255.446 4.240 50 30 CIEAMN C=C(C)[C@@H]1CC=C(C[N@H+](C)Cc2ccncc2C)CC1 ZINC000215681506 570333853 /nfs/dbraw/zinc/33/38/53/570333853.db2.gz ZWPTYYMKZCDRTN-QGZVFWFLSA-N 0 1 270.420 4.124 50 30 CIEAMN O=C(CC=Nc1ccccn1)c1ccc2ccccc2c1 ZINC000016545733 570356327 /nfs/dbraw/zinc/35/63/27/570356327.db2.gz CWCSAMPBXSJPBI-ZRDIBKRKSA-N 0 1 274.323 4.043 50 30 CIEAMN O/N=C/c1c(OCc2ccccc2F)ccc2ccccc21 ZINC000006942387 170257576 /nfs/dbraw/zinc/25/75/76/170257576.db2.gz NXPREALPZLAHIF-RGVLZGJSSA-N 0 1 295.313 4.366 50 30 CIEAMN CC(=NNc1nc2ccccc2s1)c1ccccc1 ZINC000252444340 334380409 /nfs/dbraw/zinc/38/04/09/334380409.db2.gz GWKADYKJUSXKLK-UHFFFAOYSA-N 0 1 267.357 4.132 50 30 CIEAMN CC(=[NH+][N-]c1nc2ccccc2s1)c1ccccc1 ZINC000252444340 334380410 /nfs/dbraw/zinc/38/04/10/334380410.db2.gz GWKADYKJUSXKLK-UHFFFAOYSA-N 0 1 267.357 4.132 50 30 CIEAMN CC(C)CCCC#CCN1CCCC[C@H]1c1cccnc1 ZINC000055243457 519637349 /nfs/dbraw/zinc/63/73/49/519637349.db2.gz FALZIPIZZJECMF-IBGZPJMESA-N 0 1 284.447 4.438 50 30 CIEAMN C=C(C)C[C@@H](NCc1ccco1)c1ccc(OC)cc1 ZINC000000209345 566899938 /nfs/dbraw/zinc/89/99/38/566899938.db2.gz NROBDEBYLPIACA-QGZVFWFLSA-N 0 1 271.360 4.085 50 30 CIEAMN C=C(C)C[N@H+](CC)Cc1cc(Cl)cc(Cl)c1[O-] ZINC000019633703 567886627 /nfs/dbraw/zinc/88/66/27/567886627.db2.gz SZDWMAFTWDNCJG-UHFFFAOYSA-N 0 1 274.191 4.097 50 30 CIEAMN c1[nH]c2ccccc2c1CN=Nc1cccc2cccnc21 ZINC000004302289 567856635 /nfs/dbraw/zinc/85/66/35/567856635.db2.gz QLMFOQYHZJSYJF-CIAFOILYSA-N 0 1 286.338 4.162 50 30 CIEAMN C=CCc1ccccc1OCc1nc2ccc(C)cc2[nH]1 ZINC000004426970 567866621 /nfs/dbraw/zinc/86/66/21/567866621.db2.gz HUGGVADSCXEGIW-UHFFFAOYSA-N 0 1 278.355 4.179 50 30 CIEAMN Brc1ccc(/C=N/C2CCCCC2)cc1 ZINC000000236803 567925566 /nfs/dbraw/zinc/92/55/66/567925566.db2.gz FAITWFBPKNTNKE-XNTDXEJSSA-N 0 1 266.182 4.201 50 30 CIEAMN O=C(CN1CCC[C@@H]1c1ccccc1)Nc1cccc(F)c1 ZINC000082100683 570325243 /nfs/dbraw/zinc/32/52/43/570325243.db2.gz JPCGBXGDIDYMDX-QGZVFWFLSA-N 0 1 298.361 4.251 50 30 CIEAMN CC1(C)[C@H]2CC[C@]1(C)C(NNc1ccccc1)=CC2=O ZINC000006257808 260022721 /nfs/dbraw/zinc/02/27/21/260022721.db2.gz SGPKIYNXUCMLNP-GNVSXLNQSA-N 0 1 270.376 4.353 50 30 CIEAMN C=C(C)Cn1c2ccccc2nc1[C@H](C)N1CCCCC1 ZINC000005210123 170076198 /nfs/dbraw/zinc/07/61/98/170076198.db2.gz UVLYFPGHWZZQPA-HNNXBMFYSA-N 0 1 283.419 4.159 50 30 CIEAMN C=CCc1ccc(OCc2nc3ccc(C)cc3[nH]2)cc1 ZINC000000352086 566898881 /nfs/dbraw/zinc/89/88/81/566898881.db2.gz PKTDBHHNLZEBEW-UHFFFAOYSA-N 0 1 278.355 4.179 50 30 CIEAMN CN(Cc1ccccc1C#N)[C@@H]1CCCc2ccccc21 ZINC000016342870 566944303 /nfs/dbraw/zinc/94/43/03/566944303.db2.gz YMHNBXVLLFRRFO-LJQANCHMSA-N 0 1 276.383 4.068 50 30 CIEAMN N#CC1CCC[C@@](Cc2ccccc2)(c2ccccc2)C1=O ZINC000001564918 567056290 /nfs/dbraw/zinc/05/62/90/567056290.db2.gz ZXSFYIXLJPDABS-YLJYHZDGSA-N 0 1 289.378 4.060 50 30 CIEAMN N#CC1CCC[C@](Cc2ccccc2)(c2ccccc2)C1=O ZINC000001564917 567056449 /nfs/dbraw/zinc/05/64/49/567056449.db2.gz ZXSFYIXLJPDABS-PXNSSMCTSA-N 0 1 289.378 4.060 50 30 CIEAMN Cc1ccc(-c2cc(NC3=CC(=O)CC(C)(C)C3)n[nH]2)cc1 ZINC000004386889 567857388 /nfs/dbraw/zinc/85/73/88/567857388.db2.gz QEGSHOVKBNEJAD-UHFFFAOYSA-N 0 1 295.386 4.070 50 30 CIEAMN Cc1ccc(C(=O)CC=Nc2cc(C(C)(C)C)on2)cc1 ZINC000103895394 567943268 /nfs/dbraw/zinc/94/32/68/567943268.db2.gz HZBDXIJNWLUWAJ-MDZDMXLPSA-N 0 1 284.359 4.089 50 30 CIEAMN N#Cc1c2c(sc1/N=C/N1CCCCCC1)CCCC2 ZINC000000227181 570271647 /nfs/dbraw/zinc/27/16/47/570271647.db2.gz WILDPBLODXIJIY-LDADJPATSA-N 0 1 287.432 4.034 50 30 CIEAMN O=C(CN1CCC[C@H]1c1ccccc1)Nc1cccc(F)c1 ZINC000082100681 570325213 /nfs/dbraw/zinc/32/52/13/570325213.db2.gz JPCGBXGDIDYMDX-KRWDZBQOSA-N 0 1 298.361 4.251 50 30 CIEAMN CC(=NNc1nc2ccccc2s1)c1ccc(F)cc1 ZINC000245225904 570401603 /nfs/dbraw/zinc/40/16/03/570401603.db2.gz ZLLMGUVYDAWYQJ-UHFFFAOYSA-N 0 1 285.347 4.272 50 30 CIEAMN Cc1c2ccccc2sc1CN=Nc1ccccn1 ZINC000004347654 184531853 /nfs/dbraw/zinc/53/18/53/184531853.db2.gz UOMLUZJMOMJYBH-LICLKQGHSA-N 0 1 267.357 4.051 50 30 CIEAMN CC(=NNc1cccc2cccnc21)c1ccc(C)cc1 ZINC000005380112 170091881 /nfs/dbraw/zinc/09/18/81/170091881.db2.gz GNXUWYKCQKFROW-XSFVSMFZSA-N 0 1 275.355 4.379 50 30 CIEAMN CN=C(Nc1ccc2ccccc2c1)c1ccccc1 ZINC000008075038 170317622 /nfs/dbraw/zinc/31/76/22/170317622.db2.gz TUSJQWBTBXCNFY-UHFFFAOYSA-N 0 1 260.340 4.328 50 30 CIEAMN C=CCN(CC=C)Cc1c(C)[nH]c2c(C)ccc(C)c2c1=O ZINC000008717474 170349464 /nfs/dbraw/zinc/34/94/64/170349464.db2.gz ITWHPHBCRYSGLP-UHFFFAOYSA-N 0 1 296.414 4.040 50 30 CIEAMN Cc1ccc2nc(SCc3ccc(C#N)cc3)[nH]c2c1 ZINC000009667975 170383842 /nfs/dbraw/zinc/38/38/42/170383842.db2.gz ZOKHEZGPFNFYBN-UHFFFAOYSA-N 0 1 279.368 4.035 50 30 CIEAMN C=CCc1cccc(Cl)c1OCCN(CC=C)CC=C ZINC000020272293 260150175 /nfs/dbraw/zinc/15/01/75/260150175.db2.gz NPGAWLCNAYRZJY-UHFFFAOYSA-N 0 1 291.822 4.121 50 30 CIEAMN N#Cc1ccc(CN2CCC[C@H]2c2ccc(F)cc2)cc1 ZINC000012911374 566928576 /nfs/dbraw/zinc/92/85/76/566928576.db2.gz LJALMXFPSCQOGQ-SFHVURJKSA-N 0 1 280.346 4.034 50 30 CIEAMN N#CC1CCC[C@](Cc2ccccc2)(c2ccccc2)C1=O ZINC000001564919 567056932 /nfs/dbraw/zinc/05/69/32/567056932.db2.gz ZXSFYIXLJPDABS-XLIONFOSSA-N 0 1 289.378 4.060 50 30 CIEAMN CCOc1ccc(-c2nc3ccc(C#N)cc3[nH]2)cc1Cl ZINC000055393437 567101750 /nfs/dbraw/zinc/10/17/50/567101750.db2.gz JHGHWSFGDFPLND-UHFFFAOYSA-N 0 1 297.745 4.154 50 30 CIEAMN Cc1ccsc1C=NNc1c(Cl)cncc1Cl ZINC000003909693 567182569 /nfs/dbraw/zinc/18/25/69/567182569.db2.gz FIIGCFRDEODMNK-GIDUJCDVSA-N 0 1 286.187 4.204 50 30 CIEAMN O=C(/C=C/c1ccc(Cl)cc1)c1cc(F)ccc1O ZINC000004252511 567193245 /nfs/dbraw/zinc/19/32/45/567193245.db2.gz TYSGUQCBLZRABZ-XVNBXDOJSA-N 0 1 276.694 4.081 50 30 CIEAMN C#C[C@H]1CCCC[C@@H]1/N=C/c1cc(Cl)cc(Cl)c1O ZINC000000111345 567818549 /nfs/dbraw/zinc/81/85/49/567818549.db2.gz ANXUIZRHXOAZJA-HMCHCSCRSA-N 0 1 296.197 4.310 50 30 CIEAMN CCCC(=NNc1ccc([N+](=O)[O-])cc1)c1ccccc1 ZINC000004550506 567858059 /nfs/dbraw/zinc/85/80/59/567858059.db2.gz DIMFFMBAKGXAHX-FBMGVBCBSA-N 0 1 283.331 4.211 50 30 CIEAMN CSc1ccc(C=NN=c2[nH]c3ccccc3s2)cc1 ZINC000032620343 567886204 /nfs/dbraw/zinc/88/62/04/567886204.db2.gz LIRGRMZIIQFKIN-YBEGLDIGSA-N 0 1 299.424 4.464 50 30 CIEAMN CSc1ccc(C=[NH+][N-]c2nc3ccccc3s2)cc1 ZINC000032620343 567886205 /nfs/dbraw/zinc/88/62/05/567886205.db2.gz LIRGRMZIIQFKIN-YBEGLDIGSA-N 0 1 299.424 4.464 50 30 CIEAMN N#CCCCCN1Cc2ccccc2-c2ccccc2C1 ZINC000060366589 567895013 /nfs/dbraw/zinc/89/50/13/567895013.db2.gz GQLGDASREVHPQW-UHFFFAOYSA-N 0 1 276.383 4.363 50 30 CIEAMN Clc1ccc(/C=N/[C@H]2C[C@H]2c2ccccc2)cc1 ZINC000000494777 570283050 /nfs/dbraw/zinc/28/30/50/570283050.db2.gz SEJGJJWQNRGYNI-DYFSNASRSA-N 0 1 255.748 4.315 50 30 CIEAMN COc1ccccc1/N=C/c1cc(Cl)cc(Cl)c1O ZINC000086040451 179222121 /nfs/dbraw/zinc/22/21/21/179222121.db2.gz ROJLFBVUUHKXKA-CAOOACKPSA-N 0 1 296.153 4.458 50 30 CIEAMN Cc1ccc(C(C)N=Nc2ccc([N+](=O)[O-])cc2)c(C)c1 ZINC000004737741 170008358 /nfs/dbraw/zinc/00/83/58/170008358.db2.gz JYEGPGJYEOADKX-LGMDPLHJSA-N 0 1 283.331 4.048 50 30 CIEAMN CC(=NNc1cccc2cccnc21)c1ccccc1 ZINC000004955652 170045169 /nfs/dbraw/zinc/04/51/69/170045169.db2.gz QHSOHHRYEKFWIK-CPNJWEJPSA-N 0 1 261.328 4.071 50 30 CIEAMN C=CCN(CC=C)CCOc1cc(Cl)ccc1Cl ZINC000020272227 527642165 /nfs/dbraw/zinc/64/21/65/527642165.db2.gz KXLMRWULVWYUGP-UHFFFAOYSA-N 0 1 286.202 4.046 50 30 CIEAMN CCC(C)(C)[N@@H+](CCC#N)Cc1cccc(Cl)c1 ZINC000097100461 567904473 /nfs/dbraw/zinc/90/44/73/567904473.db2.gz OHNMYUBRWCHKIB-UHFFFAOYSA-N 0 1 264.800 4.244 50 30 CIEAMN CCC(C)(C)N(CCC#N)Cc1cccc(Cl)c1 ZINC000097100461 567904474 /nfs/dbraw/zinc/90/44/74/567904474.db2.gz OHNMYUBRWCHKIB-UHFFFAOYSA-N 0 1 264.800 4.244 50 30 CIEAMN COc1ccc(C(=O)/C=C/c2cc3ccccc3o2)c(O)c1 ZINC000004026790 566855159 /nfs/dbraw/zinc/85/51/59/566855159.db2.gz ZILNHPZZDNCXCW-VQHVLOKHSA-N 0 1 294.306 4.043 50 30 CIEAMN Clc1[nH]c(-c2ccccc2)nc1C=NC1CCCCC1 ZINC000001405857 566873968 /nfs/dbraw/zinc/87/39/68/566873968.db2.gz XENWJGABWGLCKL-WOJGMQOQSA-N 0 1 287.794 4.482 50 30 CIEAMN CSc1ccc(C=NN=c2[nH]c3ccccc3s2)cc1 ZINC000004419354 567857362 /nfs/dbraw/zinc/85/73/62/567857362.db2.gz LIRGRMZIIQFKIN-MHWRWJLKSA-N 0 1 299.424 4.464 50 30 CIEAMN CSc1ccc(C=[NH+][N-]c2nc3ccccc3s2)cc1 ZINC000004419354 567857363 /nfs/dbraw/zinc/85/73/63/567857363.db2.gz LIRGRMZIIQFKIN-MHWRWJLKSA-N 0 1 299.424 4.464 50 30 CIEAMN CSc1ccccc1NC(=S)NC1CCCC1 ZINC000013812606 567867979 /nfs/dbraw/zinc/86/79/79/567867979.db2.gz VLHZIBFEGSXYNR-UHFFFAOYSA-N 0 1 266.435 4.049 50 30 CIEAMN CC(=[NH+][N-]c1nc2ccccc2s1)c1ccc(C)cc1 ZINC000016677520 567873213 /nfs/dbraw/zinc/87/32/13/567873213.db2.gz YORUQFAJOBESTQ-PDGQHHTCSA-N 0 1 281.384 4.441 50 30 CIEAMN CC(=NNc1nc2ccccc2s1)c1ccc(C)cc1 ZINC000016677520 567873212 /nfs/dbraw/zinc/87/32/12/567873212.db2.gz YORUQFAJOBESTQ-PDGQHHTCSA-N 0 1 281.384 4.441 50 30 CIEAMN [O-]C(Nc1ccccc1)=[NH+]c1ccccc1C1CC1 ZINC000000470976 567887627 /nfs/dbraw/zinc/88/76/27/567887627.db2.gz IFNROWJNGBOCEV-UHFFFAOYSA-N 0 1 252.317 4.222 50 30 CIEAMN O=C(/C=C/c1ccc(F)c(Cl)c1)c1ccccc1O ZINC000072333013 567895393 /nfs/dbraw/zinc/89/53/93/567895393.db2.gz KYCRKYYJABVGHR-SOFGYWHQSA-N 0 1 276.694 4.081 50 30 CIEAMN C=CC[C@@H]1CC=C[C@@H](C)N1Cc1nc(-c2ccco2)oc1C ZINC000012583052 570339736 /nfs/dbraw/zinc/33/97/36/570339736.db2.gz UMCFBINULBTJER-UKRRQHHQSA-N 0 1 298.386 4.338 50 30 CIEAMN N#Cc1c2c(sc1N=CN1CCCCCC1)CCCC2 ZINC000245285189 570401898 /nfs/dbraw/zinc/40/18/98/570401898.db2.gz WILDPBLODXIJIY-UHFFFAOYSA-N 0 1 287.432 4.034 50 30 CIEAMN CN=C(Nc1ccccc1C(C)C)c1ccccc1 ZINC000035731353 172381262 /nfs/dbraw/zinc/38/12/62/172381262.db2.gz NGQOYMGQFOAFKE-UHFFFAOYSA-N 0 1 252.361 4.108 50 30 CIEAMN CCn1cc(CN2CCCCC[C@H]2c2ccco2)cc1C#N ZINC000072146675 176324911 /nfs/dbraw/zinc/32/49/11/176324911.db2.gz RXLXXUGKYUGRAF-KRWDZBQOSA-N 0 1 297.402 4.090 50 30 CIEAMN C=CCNCc1cc(Cl)ccc1OCc1ccccc1 ZINC000006855858 518953748 /nfs/dbraw/zinc/95/37/48/518953748.db2.gz BUQNYIGNVVBHNV-UHFFFAOYSA-N 0 1 287.790 4.195 50 30 CIEAMN C=CCn1cc(C[N@@H+](Cc2cccc(C)c2)C(C)C)c(C)n1 ZINC000055281924 566869347 /nfs/dbraw/zinc/86/93/47/566869347.db2.gz GEDMUHNRUDVXLU-UHFFFAOYSA-N 0 1 297.446 4.097 50 30 CIEAMN Oc1c(Cl)cc(Cl)cc1/C=N/Cc1ccccc1 ZINC000000485177 567833111 /nfs/dbraw/zinc/83/31/11/567833111.db2.gz QNBZAPKOISJIJX-RQZCQDPDSA-N 0 1 280.154 4.318 50 30 CIEAMN C(=NNc1ccc2ccccc2n1)c1ccc2ccccc2n1 ZINC000003897150 570378941 /nfs/dbraw/zinc/37/89/41/570378941.db2.gz UQGUOWJOTRYOQP-DEDYPNTBSA-N 0 1 298.349 4.229 50 30 CIEAMN CC(=NNc1nc2ccccc2s1)c1ccccc1 ZINC000004616460 169990313 /nfs/dbraw/zinc/99/03/13/169990313.db2.gz GWKADYKJUSXKLK-GZTJUZNOSA-N 0 1 267.357 4.132 50 30 CIEAMN CC(=[NH+][N-]c1nc2ccccc2s1)c1ccccc1 ZINC000004616460 169990315 /nfs/dbraw/zinc/99/03/15/169990315.db2.gz GWKADYKJUSXKLK-GZTJUZNOSA-N 0 1 267.357 4.132 50 30 CIEAMN Fc1cccc(Cl)c1C=NNc1ccc2ccccc2n1 ZINC000004705107 170002620 /nfs/dbraw/zinc/00/26/20/170002620.db2.gz SNFXZJNQORXGEF-VXLYETTFSA-N 0 1 299.736 4.473 50 30 CIEAMN C=CCNc1cc(-c2ccccc2)nc2ccccc21 ZINC000005495010 170104249 /nfs/dbraw/zinc/10/42/49/170104249.db2.gz ABKQCWXECOXHCG-UHFFFAOYSA-N 0 1 260.340 4.500 50 30 CIEAMN COc1ccc(C(C)=NNc2nc3ccccc3s2)cc1 ZINC000013892810 170606955 /nfs/dbraw/zinc/60/69/55/170606955.db2.gz ZVDSAIAXLVLLBK-WOJGMQOQSA-N 0 1 297.383 4.141 50 30 CIEAMN COc1ccc(C(C)=[NH+][N-]c2nc3ccccc3s2)cc1 ZINC000013892810 170606957 /nfs/dbraw/zinc/60/69/57/170606957.db2.gz ZVDSAIAXLVLLBK-WOJGMQOQSA-N 0 1 297.383 4.141 50 30 CIEAMN N#Cc1ccccc1CN1CCCCC[C@@H]1c1ccco1 ZINC000077355777 177256367 /nfs/dbraw/zinc/25/63/67/177256367.db2.gz QURDZKWEWPLHEY-QGZVFWFLSA-N 0 1 280.371 4.269 50 30 CIEAMN CCCCCCCCCCCC(O)=CC(=O)OCC ZINC000103653302 566956722 /nfs/dbraw/zinc/95/67/22/566956722.db2.gz WQTNJLRLUQMQEL-UHFFFAOYSA-N 0 1 270.413 4.430 50 30 CIEAMN C=CCc1cccc(C=Nc2ccc3nc(C)[nH]c3c2)c1O ZINC000003150656 567851758 /nfs/dbraw/zinc/85/17/58/567851758.db2.gz VOVWFTCEEHESHA-YBFXNURJSA-N 0 1 291.354 4.056 50 30 CIEAMN FC(F)(F)c1ccc(NN=Cc2ccc(Cl)cc2)nc1 ZINC000004181786 567855887 /nfs/dbraw/zinc/85/58/87/567855887.db2.gz YNDYEFYKMWLLRV-FBCYGCLPSA-N 0 1 299.683 4.200 50 30 CIEAMN Cc1cc(C=NNc2nc3ccccc3s2)cc(C)c1O ZINC000004646732 567858387 /nfs/dbraw/zinc/85/83/87/567858387.db2.gz VNFQRXORMCVGIY-RQZCQDPDSA-N 0 1 297.383 4.065 50 30 CIEAMN C=C(C)CN(CC)Cc1nc(-c2cccc(C)c2)oc1C ZINC000012455006 570339743 /nfs/dbraw/zinc/33/97/43/570339743.db2.gz HCUVJXBNLREBQM-UHFFFAOYSA-N 0 1 284.403 4.356 50 30 CIEAMN CC(C)c1ccc(C=NNc2nc3ccccc3[nH]2)cc1 ZINC000005023057 170057271 /nfs/dbraw/zinc/05/72/71/170057271.db2.gz HKTXSXBGBQQAFR-WOJGMQOQSA-N 0 1 278.359 4.132 50 30 CIEAMN O/N=C/c1ccc(-c2ccc(Cl)cc2Cl)o1 ZINC000020435894 171201514 /nfs/dbraw/zinc/20/15/14/171201514.db2.gz MDEHSWABEBQZON-MKMNVTDBSA-N 0 1 256.088 4.062 50 30 CIEAMN CCn1cc(CN2CCCCC[C@@H]2c2ccco2)cc1C#N ZINC000072146674 176324971 /nfs/dbraw/zinc/32/49/71/176324971.db2.gz RXLXXUGKYUGRAF-QGZVFWFLSA-N 0 1 297.402 4.090 50 30 CIEAMN Cc1[nH]c(S[C@@H]2CC[C@H](C#N)C2)nc1Cc1ccccc1 ZINC000241231004 566826498 /nfs/dbraw/zinc/82/64/98/566826498.db2.gz KRFDJBUGGVTFIT-LSDHHAIUSA-N 0 1 297.427 4.093 50 30 CIEAMN CC(C)(C#N)c1ccc(-c2cccc3c(N)ccnc32)cc1 ZINC000426429856 566988740 /nfs/dbraw/zinc/98/87/40/566988740.db2.gz SKWHAQRHWHELQJ-UHFFFAOYSA-N 0 1 287.366 4.116 50 30 CIEAMN COc1ccc(C=NNc2nc3ccc(C)cc3s2)cc1 ZINC000095482916 567136808 /nfs/dbraw/zinc/13/68/08/567136808.db2.gz VBZOHKGSGLJOKG-YVLHZVERSA-N 0 1 297.383 4.059 50 30 CIEAMN COc1ccc(C=[NH+][N-]c2nc3ccc(C)cc3s2)cc1 ZINC000095482916 567136813 /nfs/dbraw/zinc/13/68/13/567136813.db2.gz VBZOHKGSGLJOKG-YVLHZVERSA-N 0 1 297.383 4.059 50 30 CIEAMN C=CCN(CC=C)Cc1cccc(OCc2ccccc2)c1 ZINC000004602913 567892795 /nfs/dbraw/zinc/89/27/95/567892795.db2.gz OHUVZJSPDNNDKZ-UHFFFAOYSA-N 0 1 293.410 4.440 50 30 CIEAMN COc1ccc(/N=C/c2cc(Cl)cc(Cl)c2O)cc1 ZINC000100032190 567911726 /nfs/dbraw/zinc/91/17/26/567911726.db2.gz WZJXBVKMQJQHIC-CAOOACKPSA-N 0 1 296.153 4.458 50 30 CIEAMN O/N=C/c1cc(Br)c(Sc2ccccc2)o1 ZINC000100383466 567913070 /nfs/dbraw/zinc/91/30/70/567913070.db2.gz PUFAKKPPLJGQKC-NTUHNPAUSA-N 0 1 298.161 4.001 50 30 CIEAMN C=CCOc1ccc(Cl)cc1CNCc1ccccc1 ZINC000002861891 567948714 /nfs/dbraw/zinc/94/87/14/567948714.db2.gz YTTZNPNWPAAGMA-UHFFFAOYSA-N 0 1 287.790 4.195 50 30 CIEAMN Cc1cc(C=NNc2nc3ccccc3s2)cc(C)c1O ZINC000252631850 570376451 /nfs/dbraw/zinc/37/64/51/570376451.db2.gz VNFQRXORMCVGIY-UHFFFAOYSA-N 0 1 297.383 4.065 50 30 CIEAMN Cc1[nH]c(S[C@H]2CC[C@H](C#N)C2)nc1Cc1ccccc1 ZINC000253432493 570385913 /nfs/dbraw/zinc/38/59/13/570385913.db2.gz KRFDJBUGGVTFIT-GJZGRUSLSA-N 0 1 297.427 4.093 50 30 CIEAMN N#Cc1cc(C2CCCCC2)cc(Br)c1O ZINC000000155464 570386827 /nfs/dbraw/zinc/38/68/27/570386827.db2.gz IKAZBMPVSDZVEK-UHFFFAOYSA-N 0 1 280.165 4.074 50 30 CIEAMN COc1ccc(C(C)=NNc2nc3ccccc3s2)cc1 ZINC000005030524 170058096 /nfs/dbraw/zinc/05/80/96/170058096.db2.gz ZVDSAIAXLVLLBK-WQRHYEAKSA-N 0 1 297.383 4.141 50 30 CIEAMN COc1ccc(C(C)=[NH+][N-]c2nc3ccccc3s2)cc1 ZINC000005030524 170058098 /nfs/dbraw/zinc/05/80/98/170058098.db2.gz ZVDSAIAXLVLLBK-WQRHYEAKSA-N 0 1 297.383 4.141 50 30 CIEAMN c1ccc2[nH]c(N=NCc3ccc4ccccc4c3)nc2c1 ZINC000005062101 170062622 /nfs/dbraw/zinc/06/26/22/170062622.db2.gz FIMTZOGAZNYOMS-XDHOZWIPSA-N 0 1 286.338 4.162 50 30 CIEAMN C(=[NH+][N-]c1nc2ccccc2[nH]1)c1ccc2ccccc2c1 ZINC000005062101 170062623 /nfs/dbraw/zinc/06/26/23/170062623.db2.gz FIMTZOGAZNYOMS-XDHOZWIPSA-N 0 1 286.338 4.162 50 30 CIEAMN O/N=C1\C[C@@H](c2ccccc2)Oc2ccc(Cl)cc21 ZINC000006061857 170173159 /nfs/dbraw/zinc/17/31/59/170173159.db2.gz BXFSXGPNJNTWDP-XOAFGZPJSA-N 0 1 273.719 4.042 50 30 CIEAMN C=CCOc1ccc(CNCc2ccccc2Cl)cc1 ZINC000006312991 170190259 /nfs/dbraw/zinc/19/02/59/170190259.db2.gz MGLYRORJPSFFRE-UHFFFAOYSA-N 0 1 287.790 4.195 50 30 CIEAMN C=CCc1ccccc1OCc1nc2cccc(C)c2[nH]1 ZINC000021658811 171318692 /nfs/dbraw/zinc/31/86/92/171318692.db2.gz QLNCMXFWCOOPQE-UHFFFAOYSA-N 0 1 278.355 4.179 50 30 CIEAMN C#C[C@@H]1CCCC[C@@H]1/N=C/c1cc(Cl)cc(Cl)c1O ZINC000004390414 567857356 /nfs/dbraw/zinc/85/73/56/567857356.db2.gz ANXUIZRHXOAZJA-YYOHGUBUSA-N 0 1 296.197 4.310 50 30 CIEAMN C=C(C)C[C@@H](NCc1ccco1)c1ccc(C)cc1 ZINC000000300130 566899969 /nfs/dbraw/zinc/89/99/69/566899969.db2.gz KFBRGCKMQKZGPT-QGZVFWFLSA-N 0 1 255.361 4.385 50 30 CIEAMN Cc1cccc(C=NNc2nc3ccccc3s2)c1 ZINC000004041120 567183975 /nfs/dbraw/zinc/18/39/75/567183975.db2.gz VNWLISQCNPVWMD-MHWRWJLKSA-N 0 1 267.357 4.051 50 30 CIEAMN COc1cccc(/N=C/c2cc(Cl)cc(Cl)c2O)c1 ZINC000000101013 567818270 /nfs/dbraw/zinc/81/82/70/567818270.db2.gz VFEJJVZFQIPDKG-CAOOACKPSA-N 0 1 296.153 4.458 50 30 CIEAMN C=C1C(=O)c2ccccc2C(O)=C1SCc1ccccc1 ZINC000000344109 567825855 /nfs/dbraw/zinc/82/58/55/567825855.db2.gz DVPALWYMAIMQJF-UHFFFAOYSA-N 0 1 294.375 4.273 50 30 CIEAMN O=C(CC=Nc1ccc(Cl)cn1)c1ccc(Cl)cc1 ZINC000016400635 567872710 /nfs/dbraw/zinc/87/27/10/567872710.db2.gz BECSGPJSDOUTKX-BQYQJAHWSA-N 0 1 293.153 4.197 50 30 CIEAMN C[C@@H](NCc1cccc(C#N)c1)c1ccccc1Cl ZINC000011038129 567883962 /nfs/dbraw/zinc/88/39/62/567883962.db2.gz HRSPGNSLLXGHPC-GFCCVEGCSA-N 0 1 270.763 4.062 50 30 CIEAMN CN=C(Nc1ccc(F)cc1)c1cccc(C(F)(F)F)c1 ZINC000049772136 567946834 /nfs/dbraw/zinc/94/68/34/567946834.db2.gz MHJYVJCYXZIEKA-UHFFFAOYSA-N 0 1 296.267 4.142 50 30 CIEAMN C[C@@H](c1ccccc1Cl)N(C)CCC(C)(C)C#N ZINC000087595563 570338062 /nfs/dbraw/zinc/33/80/62/570338062.db2.gz CBCKDVSUZHBBIU-LBPRGKRZSA-N 0 1 264.800 4.273 50 30 CIEAMN Cc1[nH]c(S[C@H]2CC[C@@H](C#N)C2)nc1Cc1ccccc1 ZINC000253432492 570386124 /nfs/dbraw/zinc/38/61/24/570386124.db2.gz KRFDJBUGGVTFIT-CABCVRRESA-N 0 1 297.427 4.093 50 30 CIEAMN