smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CN(C)c1ccc(-c2n[nH]c(=S)n2N=Cc2ccccc2[N+](=O)[O-])cc1 ZINC000005680401 204220715 /nfs/dbraw/zinc/22/07/15/204220715.db2.gz KVLNWIKVQOEIQO-WOJGMQOQSA-N 0 1 368.422 3.464 50 30 FGEAMN CN1CCN(CC#C[C@]2(C)CC[C@H]3[C@H](O2)c2ccccc2OC3(C)C)CC1 ZINC000022456037 206377482 /nfs/dbraw/zinc/37/74/82/206377482.db2.gz SVAGWPUEXZOYPV-XKCSPQBFSA-N 0 1 368.521 3.335 50 30 FGEAMN COc1ccc(-c2[nH]oc(=O)c2N=Nc2ccccc2C(F)(F)F)cc1 ZINC000018192612 263373342 /nfs/dbraw/zinc/37/33/42/263373342.db2.gz REOOUIZMEMLKQW-JCMHNJIXSA-N 0 1 363.295 3.443 50 30 FGEAMN CCCCNC(=O)C(C#N)c1nc2ccccc2nc1N1CCCCC1 ZINC000004812564 493893226 /nfs/dbraw/zinc/89/32/26/493893226.db2.gz OVQIEXVCGCSBBW-OAHLLOKOSA-N 0 1 351.454 3.144 50 30 FGEAMN C=C[C@H]1C[N@@H+]2CC[C@H]1C[C@H]2[C@@H](OC=O)c1ccnc2ccc(OC)cc21 ZINC000005048319 493910862 /nfs/dbraw/zinc/91/08/62/493910862.db2.gz OITUCHBJLHBKMP-PBFVBANWSA-N 0 1 352.434 3.354 50 30 FGEAMN CCc1cccc(C)c1NC(=O)[C@H](C)Sc1nc(CC)c(C#N)c(=O)[nH]1 ZINC000005239019 493921314 /nfs/dbraw/zinc/92/13/14/493921314.db2.gz UQLSSYTUDMUNNP-LBPRGKRZSA-N 0 1 370.478 3.194 50 30 FGEAMN COc1ccc(CC2S/C(=N/N=C(\C)c3ccc(F)cc3)NC2=O)cc1 ZINC000013562895 494288957 /nfs/dbraw/zinc/28/89/57/494288957.db2.gz KNELWGWSWBISBH-QQZPLFJDSA-N 0 1 371.437 3.389 50 30 FGEAMN O=C(c1cccs1)C1C(=O)C(=O)N(C[C@@H]2CCCO2)[C@H]1c1ccccc1 ZINC000102864163 495168043 /nfs/dbraw/zinc/16/80/43/495168043.db2.gz NRYHKZBHYZKEHR-SQUHQTGPSA-N 0 1 369.442 3.349 50 30 FGEAMN Cc1c(C)n(C[C@H]2CCCO2)c(NC(=O)C[N@@H+]2C[C@H](C)C[C@H](C)C2)c1C#N ZINC000229676752 497099736 /nfs/dbraw/zinc/09/97/36/497099736.db2.gz XYPGJFGWRVOHHU-RVKKMQEKSA-N 0 1 372.513 3.072 50 30 FGEAMN Cc1c(C)n(C[C@H]2CCCO2)c(NC(=O)CN2C[C@H](C)C[C@H](C)C2)c1C#N ZINC000229676752 497099737 /nfs/dbraw/zinc/09/97/37/497099737.db2.gz XYPGJFGWRVOHHU-RVKKMQEKSA-N 0 1 372.513 3.072 50 30 FGEAMN CC1CCN(C(=O)COc2ccc(CN3CCC(C)(C#N)CC3)cc2)CC1 ZINC000215050696 520978262 /nfs/dbraw/zinc/97/82/62/520978262.db2.gz SSAFSXCTOVXMNZ-UHFFFAOYSA-N 0 1 369.509 3.450 50 30 FGEAMN Cc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2cccs2)cc1 ZINC000017138180 526021369 /nfs/dbraw/zinc/02/13/69/526021369.db2.gz NVTYVBACVOJZQO-QGZVFWFLSA-N 0 1 370.474 3.196 50 30 FGEAMN N#CC(C(=O)[C@H]1CC(=O)N(c2cccc(C(F)(F)F)c2)C1)c1ccccn1 ZINC000041493516 526492203 /nfs/dbraw/zinc/49/22/03/526492203.db2.gz JQYGOVFHRLNIMX-SWLSCSKDSA-N 0 1 373.334 3.330 50 30 FGEAMN N=C(Nc1ccccc1)S[C@H]1CC(=O)N(c2cccc(Cl)c2)C1=O ZINC000100313864 526805267 /nfs/dbraw/zinc/80/52/67/526805267.db2.gz QQLWEXUHMQAQAR-AWEZNQCLSA-N 0 1 359.838 3.352 50 30 FGEAMN Cc1c(C[NH2+]Cc2ccccc2CN2C[C@@H](C)O[C@@H](C)C2)cc(C#N)n1C ZINC000075831158 571139009 /nfs/dbraw/zinc/13/90/09/571139009.db2.gz ZYUAQBNHCDOEIZ-CALCHBBNSA-N 0 1 366.509 3.104 50 30 FGEAMN CO[C@]12CC[N@@H+](Cc3cc(C#N)c(C)[nH]3)[C@H]1C[C@@H](Oc1ccccn1)CC2 ZINC000426361096 571321967 /nfs/dbraw/zinc/32/19/67/571321967.db2.gz DEFFLOLIRHWOPJ-IRFCIJBXSA-N 0 1 366.465 3.181 50 30 FGEAMN CO[C@]12CCN(Cc3cc(C#N)c(C)[nH]3)[C@H]1C[C@@H](Oc1ccccn1)CC2 ZINC000426361096 571321968 /nfs/dbraw/zinc/32/19/68/571321968.db2.gz DEFFLOLIRHWOPJ-IRFCIJBXSA-N 0 1 366.465 3.181 50 30 FGEAMN N#C[C@H](c1nc2ccccc2nc1Cl)S(=O)(=O)c1ccc(F)cc1 ZINC000003319627 204091404 /nfs/dbraw/zinc/09/14/04/204091404.db2.gz URRUOJAXGXTRJV-CQSZACIVSA-N 0 1 361.785 3.461 50 30 FGEAMN COc1cccc(-c2n[nH]c(=S)n2N=Cc2ccccc2[N+](=O)[O-])c1 ZINC000005704046 204222588 /nfs/dbraw/zinc/22/25/88/204222588.db2.gz UBRAMFNRGSNXJU-LICLKQGHSA-N 0 1 355.379 3.407 50 30 FGEAMN O=C(c1ccccc1)C1C(=O)C(=O)N(Cc2cccnc2)[C@H]1c1ccncc1 ZINC000006813731 204274204 /nfs/dbraw/zinc/27/42/04/204274204.db2.gz VCDVNHZCBGTZQK-IBGZPJMESA-N 0 1 371.396 3.255 50 30 FGEAMN N#Cc1ccccc1N1CCCN([C@H](C(=O)NC2CC2)c2ccccc2)CC1 ZINC000052801133 205187200 /nfs/dbraw/zinc/18/72/00/205187200.db2.gz HDBDJAYATWYTDB-QFIPXVFZSA-N 0 1 374.488 3.090 50 30 FGEAMN COc1cc(-c2ccno2)ccc1S(=O)(=O)Nc1ccc(C#N)cc1 ZINC000064979570 205313221 /nfs/dbraw/zinc/31/32/21/205313221.db2.gz ZZKFYCDPTQYWJB-UHFFFAOYSA-N 0 1 355.375 3.023 50 30 FGEAMN CN1C(=O)C(=O)C(C(=O)c2ccc(Cl)cc2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000102861211 205983845 /nfs/dbraw/zinc/98/38/45/205983845.db2.gz HUVNWCPTGWGIEV-VZHUHSAUSA-N 0 1 372.764 3.300 50 30 FGEAMN COc1ccc(/C=N\N=C2/NC(=O)C(Cc3cccc(C)c3)S2)cc1 ZINC000013590110 206304290 /nfs/dbraw/zinc/30/42/90/206304290.db2.gz YZKFCMPMISHZDV-BRLDDBHUSA-N 0 1 353.447 3.168 50 30 FGEAMN Cc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H](C)O)[C@@H]2c2ccc(C)cc2)cc1 ZINC000005409103 263341195 /nfs/dbraw/zinc/34/11/95/263341195.db2.gz VXVTYLYYFULURX-HNAYVOBHSA-N 0 1 365.429 3.263 50 30 FGEAMN Cc1cc(=O)[nH]c(SCC(=O)Nc2cccc(C(F)(F)F)c2)c1C#N ZINC000000809418 493773624 /nfs/dbraw/zinc/77/36/24/493773624.db2.gz LQOHRAVNCTXLKY-UHFFFAOYSA-N 0 1 367.352 3.305 50 30 FGEAMN CCC(CC)[C@@H](CNC(=O)N[C@H](C)c1ccc(C#N)cc1)N1CCOCC1 ZINC000031120780 493926664 /nfs/dbraw/zinc/92/66/64/493926664.db2.gz IEZSCZZDGGSWJN-OXQOHEQNSA-N 0 1 372.513 3.055 50 30 FGEAMN Cc1ccc2[nH]c([C@H]3CCCN3C(=O)c3c[nH]c(=O)c(C#N)c3C)nc2c1 ZINC000072425713 494170561 /nfs/dbraw/zinc/17/05/61/494170561.db2.gz TWOIHYZJWSADMG-QGZVFWFLSA-N 0 1 361.405 3.129 50 30 FGEAMN N#CC(C(=O)c1cccc(N2CCNC2=O)c1)c1nc2ccccc2s1 ZINC000066004947 494267684 /nfs/dbraw/zinc/26/76/84/494267684.db2.gz IEZXSDPWUGWSEK-CQSZACIVSA-N 0 1 362.414 3.316 50 30 FGEAMN N#Cc1ccc2c(O)c(S(=O)(=O)c3ccc(F)c(Cl)c3)cnc2c1 ZINC000015829345 494370182 /nfs/dbraw/zinc/37/01/82/494370182.db2.gz ZEMQFRMLOQZDGN-UHFFFAOYSA-N 0 1 362.769 3.437 50 30 FGEAMN N#Cc1ccc2c(=O)c(S(=O)(=O)c3ccc(F)c(Cl)c3)c[nH]c2c1 ZINC000015829345 494370184 /nfs/dbraw/zinc/37/01/84/494370184.db2.gz ZEMQFRMLOQZDGN-UHFFFAOYSA-N 0 1 362.769 3.437 50 30 FGEAMN Cc1ccc(-n2nnnc2C(C#N)C(=O)c2ccc(C(F)(F)F)cc2)cc1 ZINC000016311425 494383652 /nfs/dbraw/zinc/38/36/52/494383652.db2.gz WRYJUOCWNMYJOM-OAHLLOKOSA-N 0 1 371.322 3.480 50 30 FGEAMN Cc1ccccc1/C=N/N=C1\NC(=O)[C@@H](Cc2cccc([N+](=O)[O-])c2)S1 ZINC000018209058 494428760 /nfs/dbraw/zinc/42/87/60/494428760.db2.gz SZCKOYZXZGOIMI-YDDPGSGASA-N 0 1 368.418 3.067 50 30 FGEAMN Cc1ccc(C(=O)C2C(=O)C(=O)N(C[C@H](C)O)[C@H]2c2cccc(F)c2)cc1 ZINC000019138321 494436759 /nfs/dbraw/zinc/43/67/59/494436759.db2.gz PRORNODJXXZFHF-UGSOOPFHSA-N 0 1 369.392 3.093 50 30 FGEAMN COc1cc(C=CC(=O)C=C(O)C=C[C@@H]2CCC(=O)[C@@H](OC)C2)ccc1O ZINC000100100211 495063469 /nfs/dbraw/zinc/06/34/69/495063469.db2.gz CRCHRNHFHJDFAA-VUNRDQGUSA-N 0 1 372.417 3.365 50 30 FGEAMN COc1cc(C=CC(O)=CC(=O)C=C[C@@H]2CCC(=O)[C@@H](OC)C2)ccc1O ZINC000100100211 495063472 /nfs/dbraw/zinc/06/34/72/495063472.db2.gz CRCHRNHFHJDFAA-VUNRDQGUSA-N 0 1 372.417 3.365 50 30 FGEAMN C[C@H](Sc1ccnc2cc(Cl)ccc21)C(=O)C(C#N)C(=O)NC1CC1 ZINC000170654721 495547482 /nfs/dbraw/zinc/54/74/82/495547482.db2.gz RXTBUFYBEOEFAV-HZMBPMFUSA-N 0 1 373.865 3.356 50 30 FGEAMN CSCC[C@H](NC(=O)COc1ccc(C(C)C)c(C)c1)c1nn[nH]n1 ZINC000328591301 498868259 /nfs/dbraw/zinc/86/82/59/498868259.db2.gz RJZTWNDEFNDCSC-HNNXBMFYSA-N 0 1 363.487 3.461 50 30 FGEAMN C=CCc1cc(/C=C2/NC(=O)NC2=O)cc(OC)c1OCc1ccccc1 ZINC000004185442 519123578 /nfs/dbraw/zinc/12/35/78/519123578.db2.gz GGTDPFGLVBZZQW-GZTJUZNOSA-N 0 1 364.401 3.183 50 30 FGEAMN COc1ccc(-c2n[nH]c(NC(=O)COc3cccc(F)c3)n2)c(OC)c1 ZINC000058230443 523173519 /nfs/dbraw/zinc/17/35/19/523173519.db2.gz MQYZVGBAORCUHG-UHFFFAOYSA-N 0 1 372.356 3.295 50 30 FGEAMN CN(C(=O)CSc1nc(-c2ccccc2)n[nH]1)C1(C#N)CCCCC1 ZINC000007472859 523839986 /nfs/dbraw/zinc/83/99/86/523839986.db2.gz BZJLELITROXZFB-UHFFFAOYSA-N 0 1 355.467 3.249 50 30 FGEAMN COc1ccccc1-c1n[nH]c(NC(=O)COCCOc2ccccc2)n1 ZINC000048366945 570952494 /nfs/dbraw/zinc/95/24/94/570952494.db2.gz DDHQHDMOTQJVAR-UHFFFAOYSA-N 0 1 368.393 3.164 50 30 FGEAMN COc1cc(OC)c(OC)cc1C=Nn1c(=S)[nH]nc1-c1ccco1 ZINC000005558337 204214470 /nfs/dbraw/zinc/21/44/70/204214470.db2.gz JIAHZSXCZZNTKR-RQZCQDPDSA-N 0 1 360.395 3.109 50 30 FGEAMN Cc1ccc(CNC(=O)N2CCCN(Cc3ccc(C#N)cc3)CC2)cc1 ZINC000009711067 204379617 /nfs/dbraw/zinc/37/96/17/204379617.db2.gz UHHLQVJVHDPNEC-UHFFFAOYSA-N 0 1 362.477 3.284 50 30 FGEAMN COc1ccc(NS(=O)(=O)c2cccc(C#N)c2)c(C(F)(F)F)c1 ZINC000058161029 205252828 /nfs/dbraw/zinc/25/28/28/205252828.db2.gz ULGOEDBYFRQDNC-UHFFFAOYSA-N 0 1 356.325 3.386 50 30 FGEAMN CCOC(=O)c1sc(NC(=O)c2ccc([N+](=O)[O-])s2)c(C#N)c1C ZINC000005145210 206189448 /nfs/dbraw/zinc/18/94/48/206189448.db2.gz JDLHDWLNBHWIMZ-UHFFFAOYSA-N 0 1 365.392 3.327 50 30 FGEAMN C=CCNC(=O)C(C#N)c1nc2ccccc2nc1N1C[C@H](C)C[C@H](C)C1 ZINC000006129929 132261102 /nfs/dbraw/zinc/26/11/02/132261102.db2.gz UANKCHLKDFLWDX-XHSDSOJGSA-N 0 1 363.465 3.021 50 30 FGEAMN CN1CCN(c2ccc(Cl)cc2NC(=O)c2ccc(C#N)cc2)CC1 ZINC000003553040 132385415 /nfs/dbraw/zinc/38/54/15/132385415.db2.gz WFLREBTVNSIJHX-UHFFFAOYSA-N 0 1 354.841 3.216 50 30 FGEAMN N#Cc1ccc(N2C[C@H](c3cc(F)cc(F)c3)[C@@H]3[C@H]2C2CCN3CC2)nc1 ZINC000072171452 494143502 /nfs/dbraw/zinc/14/35/02/494143502.db2.gz GFKYHAAWWVVOLL-HMXCVIKNSA-N 0 1 366.415 3.298 50 30 FGEAMN Cc1ccccc1C=Cc1n[nH]c(SCC(=O)NC2(C#N)CCCC2)n1 ZINC000012846186 494265182 /nfs/dbraw/zinc/26/51/82/494265182.db2.gz AXSIPBAKMOWFRL-CMDGGOBGSA-N 0 1 367.478 3.328 50 30 FGEAMN CN(C)CCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@@H]1c1cccs1 ZINC000019928007 494464571 /nfs/dbraw/zinc/46/45/71/494464571.db2.gz ISCIZDRRRGSCFC-INIZCTEOSA-N 0 1 374.437 3.027 50 30 FGEAMN CCCN1CCN(CC(=O)Nc2sc3c(c2C#N)CC[C@@H](CC)C3)CC1 ZINC000023095784 494548629 /nfs/dbraw/zinc/54/86/29/494548629.db2.gz HCXPPQYSRJTDCT-OAHLLOKOSA-N 0 1 374.554 3.101 50 30 FGEAMN C=C(C)COc1ccccc1NC(=O)N1CCN([C@H]2CCCC[C@@H]2O)CC1 ZINC000096151247 495004901 /nfs/dbraw/zinc/00/49/01/495004901.db2.gz XKZBZISMMKHYCE-OALUTQOASA-N 0 1 373.497 3.095 50 30 FGEAMN N#Cc1cc(S(=O)(=O)Nc2nccc(-c3ccco3)n2)ccc1Cl ZINC000097379300 495034044 /nfs/dbraw/zinc/03/40/44/495034044.db2.gz CZFMMCJXTXWIPC-UHFFFAOYSA-N 0 1 360.782 3.062 50 30 FGEAMN CCOC(=O)C(N=Nc1cc(Cl)ccc1Cl)C(=O)C(F)(F)F ZINC000100206212 495064250 /nfs/dbraw/zinc/06/42/50/495064250.db2.gz VYEJNEIPXFJROE-DJKKODMXSA-N 0 1 357.115 3.456 50 30 FGEAMN CCn1cc(C=NN2CC(=O)C(c3nc4ccccc4s3)=C2N)c(C)n1 ZINC000102721157 495156285 /nfs/dbraw/zinc/15/62/85/495156285.db2.gz BVKQXXIWHFBZTR-WJWAKDHPSA-N 0 1 366.450 3.417 50 30 FGEAMN Cc1ccc(-c2nc(C#N)c(S(=O)(=O)NCc3ccccc3)o2)cc1 ZINC000334163386 497884025 /nfs/dbraw/zinc/88/40/25/497884025.db2.gz ZNEGYVNXUFREMP-UHFFFAOYSA-N 0 1 353.403 3.000 50 30 FGEAMN N#Cc1ccc(NC(=O)NC[C@H](c2ccccc2F)N2CCCC2)cn1 ZINC000299771569 497918278 /nfs/dbraw/zinc/91/82/78/497918278.db2.gz QZXHPZZUTJGHLC-GOSISDBHSA-N 0 1 353.401 3.051 50 30 FGEAMN COc1ccc2c(c1)OC[C@H](NC(=O)N(C)C1Cc3ccccc3C1)C2 ZINC000329031766 499019805 /nfs/dbraw/zinc/01/98/05/499019805.db2.gz XHRZZTLVYMTRFE-QGZVFWFLSA-N 0 1 352.434 3.012 50 30 FGEAMN CCOc1ccccc1NC(=O)NCC#CCN(C)Cc1ccccc1 ZINC000085470643 521541389 /nfs/dbraw/zinc/54/13/89/521541389.db2.gz XARGPZGWVDMYJZ-UHFFFAOYSA-N 0 1 351.450 3.342 50 30 FGEAMN N#CC(C(=O)[C@@H]1CC(=O)N(c2cccc(C(F)(F)F)c2)C1)c1ccccn1 ZINC000041493514 526492523 /nfs/dbraw/zinc/49/25/23/526492523.db2.gz JQYGOVFHRLNIMX-IUODEOHRSA-N 0 1 373.334 3.330 50 30 FGEAMN COc1ccc2nc(S[C@@H](C)C(=O)NC3(C#N)CCCCC3)[nH]c2c1 ZINC000007985749 204312457 /nfs/dbraw/zinc/31/24/57/204312457.db2.gz QDPNSIGFTJGDMN-LBPRGKRZSA-N 0 1 358.467 3.395 50 30 FGEAMN CN1CCN(c2ccc(Cl)cc2NC(=O)c2cccc(C#N)c2)CC1 ZINC000003357802 132385152 /nfs/dbraw/zinc/38/51/52/132385152.db2.gz MOZLYJKFGWBVPQ-UHFFFAOYSA-N 0 1 354.841 3.216 50 30 FGEAMN CCC1S/C(=N\S(=O)(=O)c2ccccc2)N(C2CCCCC2)C1=O ZINC000018101473 494424187 /nfs/dbraw/zinc/42/41/87/494424187.db2.gz ZJALZBDGUMIJME-BQASMSSTSA-N 0 1 366.508 3.418 50 30 FGEAMN N#Cc1cccc(NC(=O)N2C[C@H]3CC[C@@H]2CN(Cc2ccncc2)C3)c1 ZINC000091915010 494721893 /nfs/dbraw/zinc/72/18/93/494721893.db2.gz MNPNBDFJIVHLNF-AZUAARDMSA-N 0 1 361.449 3.082 50 30 FGEAMN Cc1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2c2ncccn2)cc1 ZINC000102876718 495168871 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