smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[C@@H]1C/C=C/CCC=CC(=O)Cc2c(Cl)c(O)cc(O)c2C(=O)O1 ZINC000169293855 206249677 /nfs/dbraw/zinc/24/96/77/206249677.db2.gz FJVQHTGEXYKKBS-XDRMLTLGSA-N 0 1 350.798 3.704 1 30 FHEFMN CN(C)c1ccc(-c2nc(NC3CCCCCC3)[nH]c(=O)c2C#N)cc1 ZINC000003649580 219524187 /nfs/dbraw/zinc/52/41/87/219524187.db2.gz NTCSMNRPUAOYFQ-UHFFFAOYSA-N 0 1 351.454 3.922 1 30 FHEFMN CCCCCCCCc1ccc(CC[C@@H]([NH3+])C[C@@H](O)[P@](=O)([O-])O)cc1 ZINC000036178102 205007290 /nfs/dbraw/zinc/00/72/90/205007290.db2.gz PGLFYYYVMFEVNN-MOPGFXCFSA-N 0 1 371.458 3.736 1 30 FHEFMN C[C@@H]1C[C@H]2C[C@@H]2C=CC=CC(=O)Cc2c(Cl)c(O)cc(O)c2C(=O)O1 ZINC000169370355 206255285 /nfs/dbraw/zinc/25/52/85/206255285.db2.gz YXWAGDSTADMCGH-RKLKPEPHSA-N 0 1 362.809 3.560 1 30 FHEFMN Cc1nc2c([nH]1)C(=O)C(Nc1ccc(OC(F)(F)F)cc1)=C(Cl)C2=O ZINC000040392785 205067568 /nfs/dbraw/zinc/06/75/68/205067568.db2.gz YZVAUNMIYHIARF-UHFFFAOYSA-N 0 1 371.702 3.558 1 30 FHEFMN C/C(=N\NC(=S)Nc1ccc(C)cc1)c1c(O)ccc2ccc(=O)oc21 ZINC000040834326 205083050 /nfs/dbraw/zinc/08/30/50/205083050.db2.gz OEPILMXHRGDBAE-CIAFOILYSA-N 0 1 367.430 3.518 1 30 FHEFMN CC(=O)Oc1ccc(C=CC(=O)C=C(O)C=Cc2ccc(O)cc2)cc1 ZINC000064510788 205299439 /nfs/dbraw/zinc/29/94/39/205299439.db2.gz MVEJIXXVYNHYSA-ZVSIBQGLSA-N 0 1 350.370 3.572 1 30 FHEFMN C[N@@H+](CCCCCCCCC(=O)N(O)CCC(=O)[O-])Cc1ccccc1 ZINC000058568987 205277320 /nfs/dbraw/zinc/27/73/20/205277320.db2.gz XNCFCMKTRWAIFH-UHFFFAOYSA-N 0 1 364.486 3.542 1 30 FHEFMN O=C1Nc2ccc(Cl)c(O)c2[C@](C#Cc2ccccc2)(C(F)(F)F)N1 ZINC000026268362 203867581 /nfs/dbraw/zinc/86/75/81/203867581.db2.gz DQXSYOAXKHONNK-MRXNPFEDSA-N 0 1 366.726 3.990 1 30 FHEFMN CCCCCCCCc1ccc(CC[C@H]([NH3+])C[C@@H](O)[P@](=O)([O-])O)cc1 ZINC000036178099 205007208 /nfs/dbraw/zinc/00/72/08/205007208.db2.gz PGLFYYYVMFEVNN-OALUTQOASA-N 0 1 371.458 3.736 1 30 FHEFMN N#Cc1ccccc1-c1nc2sc(CN3CCC(F)CC3)cc2c(N)n1 ZINC000118598265 206104261 /nfs/dbraw/zinc/10/42/61/206104261.db2.gz PSCRTJGQNSAVHU-UHFFFAOYSA-N 0 1 367.453 3.746 1 30 FHEFMN COC1=C2C(C)(C)C(=O)CC[C@]2(C)c2c(O)c3oc(C)cc3c(O)c2C1=O ZINC000095911295 291076633 /nfs/dbraw/zinc/07/66/33/291076633.db2.gz PFEXJRQTPJBQFN-OAQYLSRUSA-N 0 1 370.401 3.896 1 30 biogenic,in-vitro FHEFMN COc1cc(O)c(C(=O)/C=C/c2ccccc2)cc1CN1CCSCC1 ZINC000040934381 205084972 /nfs/dbraw/zinc/08/49/72/205084972.db2.gz SBVDABTXXSXNJT-BQYQJAHWSA-N 0 1 369.486 3.846 1 30 FHEFMN O=c1[nH]c2ccc(C#CCN3CCC(Cc4ccc(F)cc4)CC3)cc2o1 ZINC000028227075 203868931 /nfs/dbraw/zinc/86/89/31/203868931.db2.gz NEZKTKYSEMYPIK-UHFFFAOYSA-N 0 1 364.420 3.566 1 30 FHEFMN O=C(C=Cc1ccc(C=C2SC(=O)NC2=O)cc1)c1ccccc1O ZINC000038267036 205039754 /nfs/dbraw/zinc/03/97/54/205039754.db2.gz LULMUXFXDSSSRB-LFXKSGLVSA-N 0 1 351.383 3.612 1 30 FHEFMN CCOc1ccc2c(c1)nc(C)cc2NN=Cc1ccc(OC)c(OC)c1 ZINC000064585904 205300533 /nfs/dbraw/zinc/30/05/33/205300533.db2.gz NJDATYCGOJKVRS-XKZIYDEJSA-N 0 1 365.433 3.827 1 30 FHEFMN N#Cc1cccc(-c2nc3sc(CN4CCC(F)CC4)cc3c(N)n2)c1 ZINC000118589265 206103364 /nfs/dbraw/zinc/10/33/64/206103364.db2.gz VNMVGOWYLMWQSX-UHFFFAOYSA-N 0 1 367.453 3.746 1 30 FHEFMN C[C@@H]1C[C@H]2C[C@@H]2C=CC=CC(=O)Cc2c(Cl)c(O)cc(O)c2C(=O)O1 ZINC000135707061 206128971 /nfs/dbraw/zinc/12/89/71/206128971.db2.gz YXWAGDSTADMCGH-ZXMKJRAASA-N 0 1 362.809 3.560 1 30 FHEFMN O=CC1=C(Cl)Nc2nc3ccccc3n2[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000005940293 204231049 /nfs/dbraw/zinc/23/10/49/204231049.db2.gz IIHHDYRUNUHMBF-IUODEOHRSA-N 0 1 354.753 3.631 1 30 FHEFMN CC(C=CC([O-])=C1C(=O)CN(C)C1=O)=Cc1ccc(F)c2ccccc12 ZINC000100757391 209217003 /nfs/dbraw/zinc/21/70/03/209217003.db2.gz MYOSYEIPYYMILF-CWOSXULZSA-N 0 1 351.377 3.792 1 30 FHEFMN CC(C=CC(=O)C1C(=O)CN(C)C1=O)=Cc1ccc(F)c2ccccc12 ZINC000100757391 209217006 /nfs/dbraw/zinc/21/70/06/209217006.db2.gz MYOSYEIPYYMILF-CWOSXULZSA-N 0 1 351.377 3.792 1 30 FHEFMN CCCCCCCCc1cccc(NC[C@H]([NH3+])CC[P@](=O)([O-])O)c1 ZINC000038152239 208199447 /nfs/dbraw/zinc/19/94/47/208199447.db2.gz IOUZDCFTAPUCET-QGZVFWFLSA-N 0 1 356.447 3.897 1 30 FHEFMN CC(=O)[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@]4(C)[C@H]3CC[C@]12C([O-])=C[N+]#N ZINC000095607303 581096551 /nfs/dbraw/zinc/09/65/51/581096551.db2.gz BYZYTRSYQSXYLC-WWQHTOJGSA-N 0 1 368.477 3.573 1 30 FHEFMN N#Cc1cccc(Cc2nc(-c3ccnc(N)n3)c(-c3ccc(F)cc3)[nH]2)c1 ZINC000040409618 208253357 /nfs/dbraw/zinc/25/33/57/208253357.db2.gz WHCSHUSFKDBVNT-UHFFFAOYSA-N 0 1 370.391 3.717 1 30 FHEFMN C/C(COc1ccccc1)=N\N=C1\SC(c2ccccc2)C(=O)N1C ZINC000095575647 209082701 /nfs/dbraw/zinc/08/27/01/209082701.db2.gz JWWSARSBISHNND-IDCDULEISA-N 0 1 353.447 3.744 1 30 FHEFMN CC(=O)[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C([O-])=C[N+]#N ZINC000253654690 581096512 /nfs/dbraw/zinc/09/65/12/581096512.db2.gz BYZYTRSYQSXYLC-RMLDPDKQSA-N 0 1 368.477 3.573 1 30 FHEFMN CC(C)(O)Cc1ccc(NC(=O)c2nc(C#N)c[nH]2)c(C2=CCCCC2)c1 ZINC000103285596 209252115 /nfs/dbraw/zinc/25/21/15/209252115.db2.gz DFIDHIDWEMCQMU-UHFFFAOYSA-N 0 1 364.449 3.804 1 30 FHEFMN CC1(C)CC=C(c2cc(CCO)ccc2NC(=O)c2nc(C#N)c[nH]2)CC1 ZINC000103285606 209252003 /nfs/dbraw/zinc/25/20/03/209252003.db2.gz JMFAMIHAUCISAL-UHFFFAOYSA-N 0 1 364.449 3.662 1 30 FHEFMN COc1ccc(/C=N/c2ccc(S(=O)(=O)Nc3ccccn3)cc2)cc1 ZINC000045319052 208330473 /nfs/dbraw/zinc/33/04/73/208330473.db2.gz KXRKQACOTJQHKS-KGENOOAVSA-N 0 1 367.430 3.642 1 30 FHEFMN NC(=S)C(=NNc1cccc(Cl)c1Cl)C(=O)Nc1ccccc1 ZINC000004477650 945764834 /nfs/dbraw/zinc/76/48/34/945764834.db2.gz FAWSGNHDGIXBFF-BKUYFWCQSA-N 0 1 367.261 3.686 2 30 FHEFMN CO[C@]1(C#C[C@@](O)(c2ccccc2)C2CCCCCC2)CN2CCC1CC2 ZINC000029047338 206753596 /nfs/dbraw/zinc/75/35/96/206753596.db2.gz OIVUQKJVYIDTLN-RPWUZVMVSA-N 0 1 367.533 3.959 1 30 FHEFMN CCOc1ccc2c(c1)nc(C)cc2NN=Cc1cccc(OC)c1OC ZINC000038889719 208208792 /nfs/dbraw/zinc/20/87/92/208208792.db2.gz MINDIGHKSZKIER-LPYMAVHISA-N 0 1 365.433 3.827 1 30 FHEFMN CCC1S/C(=N/N=C/CSc2ccc(Br)cc2)NC1=O ZINC000064403846 208613432 /nfs/dbraw/zinc/61/34/32/208613432.db2.gz HXADYWMTXOVLGI-BXRZMRDGSA-N 0 1 372.313 3.525 1 30 FHEFMN CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C([O-])=C[N+]#N ZINC000013604315 581096562 /nfs/dbraw/zinc/09/65/62/581096562.db2.gz BYZYTRSYQSXYLC-VWEWRVINSA-N 0 1 368.477 3.573 1 30 FHEFMN CC1=C(C(=O)OC(C)C)[C@@H](c2cccc([N+](=O)[O-])c2)n2ncc(C#N)c2N1 ZINC000100859999 209218604 /nfs/dbraw/zinc/21/86/04/209218604.db2.gz KZLWDZXCXXGDCG-BJYOTHFNSA-N 0 1 367.365 3.553 1 30 FHEFMN N#Cc1ccc2c(c1)C(=N\O)/C(=C1/C(=O)Nc3c1cccc3C(F)(F)F)N2 ZINC000101658873 209229080 /nfs/dbraw/zinc/22/90/80/209229080.db2.gz WMWBLSQJLJPGHW-YIYUENNCSA-N 0 1 370.290 3.544 1 30 FHEFMN O[C@H](CNCCF)c1cc(C(F)(F)F)nc2c1cccc2C(F)(F)F ZINC000045393254 208333096 /nfs/dbraw/zinc/33/30/96/208333096.db2.gz XTYWUWAFQAZOHU-LLVKDONJSA-N 0 1 370.268 3.865 1 30 FHEFMN OC1(c2ccc(Cl)cc2)CCN(CC#C[C@@]2(c3ccccc3)CO2)CC1 ZINC000006581996 210108398 /nfs/dbraw/zinc/10/83/98/210108398.db2.gz HTPBKUNOJQBIMZ-QFIPXVFZSA-N 0 1 367.876 3.553 1 30 FHEFMN Cc1nc(NS(=O)(=O)c2ccc(-c3ccc(C#N)cc3)cc2)ccc1F ZINC000096258212 222103077 /nfs/dbraw/zinc/10/30/77/222103077.db2.gz UWNYAFXSMIWCBL-UHFFFAOYSA-N 0 1 367.405 3.869 1 30 FHEFMN N#CCc1nc2c(c(=O)[nH]1)[C@H](c1ccc(Cl)cc1)C1=C(CCCC1)N2 ZINC000103175690 222323403 /nfs/dbraw/zinc/32/34/03/222323403.db2.gz NGGLROKKLUGLPX-MRXNPFEDSA-N 0 1 352.825 3.875 1 30 FHEFMN N#Cc1ccc2c(c1)C(=O)/C(=C1/C(=O)Nc3c1cccc3C(F)(F)F)N2 ZINC000101658828 222280665 /nfs/dbraw/zinc/28/06/65/222280665.db2.gz KFSROFNHUIHUCE-SQFISAMPSA-N 0 1 355.275 3.549 1 30 FHEFMN CC(=O)[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@]4(C)[C@H]3CC[C@@]12C([O-])=C[N+]#N ZINC000095607305 581096502 /nfs/dbraw/zinc/09/65/02/581096502.db2.gz BYZYTRSYQSXYLC-MODRPBMJSA-N 0 1 368.477 3.573 1 30 FHEFMN N#Cc1c(=O)[nH]c2c(c1-c1ccc([N+](=O)[O-])cc1)CCCc1ccccc1-2 ZINC000001661846 210365957 /nfs/dbraw/zinc/36/59/57/210365957.db2.gz MTRQHXFJAFZDNX-UHFFFAOYSA-N 0 1 357.369 3.977 1 30 FHEFMN CN(C)CCO/N=C/[C@H]1CC[C@]2(O)C/C(=C/c3ccccc3)CC[C@]12C ZINC000013471868 211035580 /nfs/dbraw/zinc/03/55/80/211035580.db2.gz ZROMWWDVYCWSCK-GWTSQNBTSA-N 0 1 356.510 3.965 1 30 FHEFMN COc1cccc(-c2ccc(-n3ccc4[nH]c(=O)c(C#N)c(O)c43)cc2)c1 ZINC000068250469 221314199 /nfs/dbraw/zinc/31/41/99/221314199.db2.gz BKKUISBNIKCUKT-UHFFFAOYSA-N 0 1 357.369 3.572 1 30 FHEFMN CC1=C(O)[C@@](C)(Cc2ccc(-c3ccc(C(N)=O)cc3)cc2)SC1=O ZINC000101146104 222263099 /nfs/dbraw/zinc/26/30/99/222263099.db2.gz KTBOOMBVZWRZQS-HXUWFJFHSA-N 0 1 353.443 3.859 1 30 FHEFMN C/C(=N\Nc1nc(-c2ccc(C)cc2)cs1)c1c(O)cc(C)oc1=O ZINC000103222428 222325907 /nfs/dbraw/zinc/32/59/07/222325907.db2.gz IREWLGVLCKKAJK-UDWIEESQSA-N 0 1 355.419 3.922 1 30 FHEFMN COc1ccc(C(=O)/C=C/c2ccc(C(=O)N3CCCC3)cc2)c(O)c1 ZINC000096921673 222140385 /nfs/dbraw/zinc/14/03/85/222140385.db2.gz DJACETCABAZSNP-IZZDOVSWSA-N 0 1 351.402 3.533 1 30 FHEFMN COc1ccc(-c2ccc(-n3ccc4[nH]c(=O)c(C#N)c(O)c43)cc2)cc1 ZINC000096911255 222138832 /nfs/dbraw/zinc/13/88/32/222138832.db2.gz JGZDBTDVMUJECT-UHFFFAOYSA-N 0 1 357.369 3.572 1 30 FHEFMN CC1=C(C(=O)OC(C)C)[C@H](c2cccc([N+](=O)[O-])c2)n2ncc(C#N)c2N1 ZINC000100860001 222255566 /nfs/dbraw/zinc/25/55/66/222255566.db2.gz KZLWDZXCXXGDCG-UKJPIOLTSA-N 0 1 367.365 3.553 1 30 FHEFMN CC(=O)[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]12C([O-])=C[N+]#N ZINC000253654692 581096514 /nfs/dbraw/zinc/09/65/14/581096514.db2.gz BYZYTRSYQSXYLC-UNUXFHLRSA-N 0 1 368.477 3.573 1 30 FHEFMN CCOc1ccc2c(c1)nc(C)cc2NN=Cc1cccc(OC)c1OC ZINC000048308948 221006296 /nfs/dbraw/zinc/00/62/96/221006296.db2.gz MINDIGHKSZKIER-XKZIYDEJSA-N 0 1 365.433 3.827 1 30 FHEFMN CCN/C(=[NH+]\[N-]c1ccc([N+](=O)[O-])cc1)P(=O)(OC(C)C)OC(C)C ZINC000017721606 220218132 /nfs/dbraw/zinc/21/81/32/220218132.db2.gz WWFSAEPFJADFMY-UHFFFAOYSA-N 0 1 372.362 3.930 1 30 FHEFMN NC(=S)NN=C1[C@@H]2CCC[C@H]1[C@@H](c1ccccc1)N[C@@H]2c1ccccc1 ZINC000020509927 220331350 /nfs/dbraw/zinc/33/13/50/220331350.db2.gz FZBXSVPFDCIYND-FCGDIQPGSA-N 0 1 364.518 3.678 1 30 FHEFMN CCOC(=O)C=C(Nc1ccc(NC(=O)OCC)nc1N)c1ccccc1 ZINC000100054993 222234551 /nfs/dbraw/zinc/23/45/51/222234551.db2.gz BWPTVCZRBBOGLH-ZFEOXSBCSA-N 0 1 370.409 3.789 1 30 FHEFMN CCOC(=O)C=C(Nc1ccc(=NC(=O)OCC)[nH]c1N)c1ccccc1 ZINC000100054993 222234554 /nfs/dbraw/zinc/23/45/54/222234554.db2.gz BWPTVCZRBBOGLH-ZFEOXSBCSA-N 0 1 370.409 3.789 1 30 FHEFMN CN(C)CC#CCCC(=O)[C@](O)(c1ccccc1)C12CCC(CC1)CC2 ZINC000026828680 220521896 /nfs/dbraw/zinc/52/18/96/220521896.db2.gz GCDDXTOVEJSYTP-ZUEZHPSSSA-N 0 1 353.506 3.759 1 30 FHEFMN CCC1S/C(=N/N=C/CSc2ccc(Br)cc2)NC1=O ZINC000064403845 221146674 /nfs/dbraw/zinc/14/66/74/221146674.db2.gz HXADYWMTXOVLGI-LBMJDHPKSA-N 0 1 372.313 3.525 1 30 FHEFMN COc1cccc(/C=C2/C(=O)C[C@@]3(c4cccc(O)c4)CCN(C)[C@@H]2C3)c1 ZINC000013744401 220092403 /nfs/dbraw/zinc/09/24/03/220092403.db2.gz VLVOHDGUYOEEQC-OSVBQNSNSA-N 0 1 363.457 3.789 1 30 FHEFMN Cn1cccc1-c1cc(-c2ccc(Br)cc2)[nH]c(=O)c1C#N ZINC000013920216 220099007 /nfs/dbraw/zinc/09/90/07/220099007.db2.gz KSELWLNUJPDTPD-UHFFFAOYSA-N 0 1 354.207 3.682 1 30 FHEFMN CCOC(=O)c1ccc(NC=C2C(=O)OC3(CCCCC3)OC2=O)cc1 ZINC000101623492 222279569 /nfs/dbraw/zinc/27/95/69/222279569.db2.gz UBQRZBBTJRLWCE-UDWIEESQSA-N 0 1 359.378 3.569 1 30 FHEFMN C[C@@H]1C/C=C/CCC=CC(=O)Cc2c(Cl)c(O)cc(O)c2C(=O)O1 ZINC000014614742 220128260 /nfs/dbraw/zinc/12/82/60/220128260.db2.gz FJVQHTGEXYKKBS-CJRGTMQESA-N 0 1 350.798 3.704 1 30 FHEFMN COc1cc(C=NNc2nc3ccc(Cl)cc3[nH]2)cc(OC)c1OC ZINC000033926748 220753664 /nfs/dbraw/zinc/75/36/64/220753664.db2.gz ZCQMEGXGDYFKDW-OCKHKDLRSA-N 0 1 360.801 3.688 1 30 FHEFMN N#Cc1ccc2nc(C3CCC4(CN(c5ccccn5)C(=O)O4)CC3)[nH]c2c1 ZINC000064549410 221147380 /nfs/dbraw/zinc/14/73/80/221147380.db2.gz IKTHKTKJDNSGAQ-UHFFFAOYSA-N 0 1 373.416 3.883 1 30 FHEFMN N#CCc1nc2c(c(=O)[nH]1)[C@@H](c1ccc(Cl)cc1)C1=C(CCCC1)N2 ZINC000103175688 222323664 /nfs/dbraw/zinc/32/36/64/222323664.db2.gz NGGLROKKLUGLPX-INIZCTEOSA-N 0 1 352.825 3.875 1 30 FHEFMN C[C@@H]1C[C@H]2C[C@@H]2C=CC=CC(=O)Cc2c(Cl)c(O)cc(O)c2C(=O)O1 ZINC000101585663 222277863 /nfs/dbraw/zinc/27/78/63/222277863.db2.gz YXWAGDSTADMCGH-NEHQNTPFSA-N 0 1 362.809 3.560 1 30 FHEFMN