smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C=C1C[C@H]2C=C[C@]3(C[C@@H](C)C[C@H]13)[C@H]1[C@@H]2[C@]1(C)[C@H](N)C=O ZINC000085544971 290850174 /nfs/dbraw/zinc/85/01/74/290850174.db2.gz SZCOMUZIRHQWQH-VNGBXUEKSA-N 0 1 271.404 2.943 1 30 biogenic,in-vitro CFEFMN N=C(N)NN=Cc1ccc2c(ccc3ccccc32)c1 ZINC000045191586 175326270 /nfs/dbraw/zinc/32/62/70/175326270.db2.gz XQNHAFWOFVCWDX-VXLYETTFSA-N 0 1 262.316 2.810 1 30 CFEFMN O=C(/C=C/c1ccccc1O)c1cccc(O)c1O ZINC000095574668 185010707 /nfs/dbraw/zinc/01/07/07/185010707.db2.gz HVYFGDLINYPWGI-CMDGGOBGSA-N 0 1 256.257 2.700 1 30 CFEFMN COc1ccc(O)c(C=NNc2nc3ccccc3[nH]2)c1 ZINC000051074646 524723659 /nfs/dbraw/zinc/72/36/59/524723659.db2.gz UMDHZYQJEOLTLP-SXGWCWSVSA-N 0 1 282.303 2.723 1 30 CFEFMN CC1CCN(c2nc(-c3ccccc3)c(C#N)c(=O)[nH]2)CC1 ZINC000008623074 134669233 /nfs/dbraw/zinc/66/92/33/134669233.db2.gz CVHXUJXFNBZJLC-UHFFFAOYSA-N 0 1 294.358 2.545 3 30 CFEFMN N=C(N)NN=Cc1ccc2ccc3ccccc3c2c1 ZINC000045229037 175334462 /nfs/dbraw/zinc/33/44/62/175334462.db2.gz JPNAKRSYOYXJQR-VXLYETTFSA-N 0 1 262.316 2.810 1 30 CFEFMN N=C(Nc1ncc[nH]1)Nc1ccc(Cl)c(Cl)c1 ZINC000072116494 176318841 /nfs/dbraw/zinc/31/88/41/176318841.db2.gz HXHQFVTXMKBQDC-UHFFFAOYSA-N 0 1 270.123 2.775 1 30 CFEFMN COc1ccc2c(c1)nc(C)cc2NN=Cc1ccncc1 ZINC000064237797 525598416 /nfs/dbraw/zinc/59/84/16/525598416.db2.gz QIIDSRWXYAYRFR-ODLFYWEKSA-N 0 1 292.342 2.815 1 30 CFEFMN O=C1Cc2ccc(-c3ccc(F)c(F)c3)cc2C(=O)N1O ZINC000073199878 176461265 /nfs/dbraw/zinc/46/12/65/176461265.db2.gz LRFDMUAXVAUHEX-UHFFFAOYSA-N 0 1 289.237 2.546 1 30 CFEFMN CC(C)[C@@](O)(C#CCN1CCCC1)c1ccccc1 ZINC000004805921 170019900 /nfs/dbraw/zinc/01/99/00/170019900.db2.gz PCJSAHQBLMTSSL-KRWDZBQOSA-N 0 1 257.377 2.629 3 30 CFEFMN COc1cccc(/C=C/C(=O)c2ccc(N)cc2O)c1 ZINC000096914993 185129051 /nfs/dbraw/zinc/12/90/51/185129051.db2.gz CZYXMEHQSQXSSV-VMPITWQZSA-N 0 1 269.300 2.879 1 30 CFEFMN C=C(C)CN1Cc2cccc3c2[C@H](C[C@@H]1C)C(=O)N3 ZINC000006495284 170207084 /nfs/dbraw/zinc/20/70/84/170207084.db2.gz DBBXHLGHICZSRG-AAEUAGOBSA-N 0 1 256.349 2.893 1 30 CFEFMN COc1cc(O)c2c(=O)cc(C)oc2c1C[C@H]1OC1(C)C ZINC000015273910 560230083 /nfs/dbraw/zinc/23/00/83/560230083.db2.gz TYPTVMRZTYOAKK-CYBMUJFWSA-N 0 1 290.315 2.536 1 30 biogenic,in-vitro CFEFMN C#CCN(C)C[C@H](O)COc1ccccc1-c1ccccc1 ZINC000096934638 185132718 /nfs/dbraw/zinc/13/27/18/185132718.db2.gz FGTBLCDOOFHYRA-KRWDZBQOSA-N 0 1 295.382 2.658 1 30 CFEFMN C=C(C)CN1Cc2cccc3[nH]c(=O)n(c32)C[C@@H]1C(C)C ZINC000005963285 170163963 /nfs/dbraw/zinc/16/39/63/170163963.db2.gz BRIYXCPZWZIOPQ-OAHLLOKOSA-N 0 1 285.391 2.746 1 30 CFEFMN CC(CSc1ccccc1)=NNC1=NC(=O)C(C)S1 ZINC000045314920 175357532 /nfs/dbraw/zinc/35/75/32/175357532.db2.gz YQYRWEHNKZZNOL-QNKACBJSSA-N 0 1 293.417 2.762 1 30 CFEFMN N#C[C@H](C(=O)C(=O)Nc1ccccc1)c1ccccc1 ZINC000006575691 170214918 /nfs/dbraw/zinc/21/49/18/170214918.db2.gz CZICASJWDGLBRP-AWEZNQCLSA-N 0 1 264.284 2.502 1 30 CFEFMN N#CC(C(=O)C(=O)Nc1ccccc1)c1ccccc1 ZINC000006575691 170214920 /nfs/dbraw/zinc/21/49/20/170214920.db2.gz CZICASJWDGLBRP-AWEZNQCLSA-N 0 1 264.284 2.502 1 30 CFEFMN N=C(N)NN=Cc1c[nH]c2ccc(-c3ccccc3)cc12 ZINC000045186732 175326214 /nfs/dbraw/zinc/32/62/14/175326214.db2.gz LNIWIZSAXMLNDT-KEBDBYFISA-N 0 1 277.331 2.652 1 30 CFEFMN N#CCc1nc(-c2cc3ccc(O)cc3oc2=O)cs1 ZINC000001509468 169710543 /nfs/dbraw/zinc/71/05/43/169710543.db2.gz IHGHQLNYOLXWNA-UHFFFAOYSA-N 0 1 284.296 2.688 1 30 CFEFMN CSC(=O)C#CC(C)(C)N(C)CCc1ccccc1 ZINC000040380274 174250181 /nfs/dbraw/zinc/25/01/81/174250181.db2.gz OGQLAPWZUAOZFS-UHFFFAOYSA-N 0 1 275.417 2.833 1 30 CFEFMN C#CCN(C)C[C@@H](O)COc1ccccc1-c1ccccc1 ZINC000096934639 185132844 /nfs/dbraw/zinc/13/28/44/185132844.db2.gz FGTBLCDOOFHYRA-QGZVFWFLSA-N 0 1 295.382 2.658 1 30 CFEFMN CC(CSc1ccccc1)=NNC1=NC(=O)C(C)S1 ZINC000045314916 175357496 /nfs/dbraw/zinc/35/74/96/175357496.db2.gz YQYRWEHNKZZNOL-XBDQXEDDSA-N 0 1 293.417 2.762 1 30 CFEFMN CC(C)[C@](O)(C#CCN1CCCC1)c1ccccc1 ZINC000004805923 170019997 /nfs/dbraw/zinc/01/99/97/170019997.db2.gz PCJSAHQBLMTSSL-QGZVFWFLSA-N 0 1 257.377 2.629 3 30 CFEFMN CC1(C)Oc2cccc(C#N)c2[C@@H](N2CCCCC2)[C@@H]1O ZINC000029344447 171594937 /nfs/dbraw/zinc/59/49/37/171594937.db2.gz JXYKNRPLEAPCFQ-CVEARBPZSA-N 0 1 286.375 2.617 1 30 CFEFMN Cc1cccc([O-])c1C(=O)C1=CCC[N@H+]2CCC[C@@H]12 ZINC000049421804 524703377 /nfs/dbraw/zinc/70/33/77/524703377.db2.gz KNSLYJICIDVPEX-ZDUSSCGKSA-N 0 1 257.333 2.678 1 30 CFEFMN CN1CC[C@@H](O/N=C/c2cccc(C(F)(F)F)c2)C1 ZINC000095586283 185011783 /nfs/dbraw/zinc/01/17/83/185011783.db2.gz HYWNJOZAWOJPHD-VQGSWFTOSA-N 0 1 272.270 2.760 1 30 CFEFMN CC(=NN=c1[nH]c2cccnc2s1)c1ccccn1 ZINC000005582007 170115735 /nfs/dbraw/zinc/11/57/35/170115735.db2.gz ANMRRQRSIVOLHB-RQZCQDPDSA-N 0 1 269.333 2.922 1 30 CFEFMN O=C(/C=C/c1ccc(O)cc1O)c1ccccc1O ZINC000006567781 170214107 /nfs/dbraw/zinc/21/41/07/170214107.db2.gz ZLEFYDUXMWKPSH-SOFGYWHQSA-N 0 1 256.257 2.700 1 30 CFEFMN [O-]/N=C/c1ccc[n+](Cc2ccc(Br)s2)c1 ZINC000045289761 175353865 /nfs/dbraw/zinc/35/38/65/175353865.db2.gz UWZBBRGOZVGTHN-AWNIVKPZSA-O 0 1 298.185 2.655 1 30 CFEFMN O=C1CSC(NN=CCSc2ccc(Cl)cc2)=N1 ZINC000045315267 175357846 /nfs/dbraw/zinc/35/78/46/175357846.db2.gz WXDFFMICIXUJCR-ACAGNQJTSA-N 0 1 299.808 2.637 1 30 CFEFMN COC1=C(OC)C(=O)C(CCCCCN=[N+]=[N-])=C(C)C1=O ZINC000072108562 176317019 /nfs/dbraw/zinc/31/70/19/176317019.db2.gz YHVCDTRQFJCZKW-UHFFFAOYSA-N 0 1 293.323 2.830 1 30 CFEFMN O=C(/C=C/c1ccc2c(c1)CN(Cc1ccccc1)C2)NO ZINC000072176867 176334137 /nfs/dbraw/zinc/33/41/37/176334137.db2.gz RKYHGQAGXKTIKE-VQHVLOKHSA-N 0 1 294.354 2.721 1 30 CFEFMN Nc1ccc(C(=O)/C=C/c2ccc3c(c2)OCO3)c(O)c1 ZINC000096914971 185128839 /nfs/dbraw/zinc/12/88/39/185128839.db2.gz LTGHUCXBXDWDCH-ORCRQEGFSA-N 0 1 283.283 2.599 1 30 CFEFMN C=C(C)CN1Cc2cccc3[nH]c(=O)n(c32)[C@H](C(C)C)C1 ZINC000005963200 170163774 /nfs/dbraw/zinc/16/37/74/170163774.db2.gz SMWYMIBTHHZDNI-HNNXBMFYSA-N 0 1 285.391 2.918 1 30 CFEFMN C=C(C)CN1Cc2cccc3c2[C@H](C[C@H]1C)C(=O)N3 ZINC000006488662 170205426 /nfs/dbraw/zinc/20/54/26/170205426.db2.gz DBBXHLGHICZSRG-YPMHNXCESA-N 0 1 256.349 2.893 1 30 CFEFMN N=C(N)NN=Cc1ccc(-c2ccccc2C(F)(F)F)o1 ZINC000045286529 175354045 /nfs/dbraw/zinc/35/40/45/175354045.db2.gz AXOCIGYZRMDORC-FBCYGCLPSA-N 0 1 296.252 2.782 1 30 CFEFMN COc1cc(O)cc(O)c1C(=O)/C=C/c1ccco1 ZINC000045339380 175361096 /nfs/dbraw/zinc/36/10/96/175361096.db2.gz SGFMUXNSCMSNGU-SNAWJCMRSA-N 0 1 260.245 2.596 1 30 CFEFMN CCCCCCCCCCCCNC(=O)[C@@H](N)COC ZINC000043439881 175046004 /nfs/dbraw/zinc/04/60/04/175046004.db2.gz ZOIBDVACCGCQAE-HNNXBMFYSA-N 0 1 286.460 2.997 1 30 CFEFMN COc1ccc2nc(C)cc(NN=Cc3ccncc3)c2c1 ZINC000045189310 175326476 /nfs/dbraw/zinc/32/64/76/175326476.db2.gz NZDKBUMDVGYHHG-YBFXNURJSA-N 0 1 292.342 2.815 1 30 CFEFMN Cc1sc(NN=CCSc2ccc(C)cc2)nc1O ZINC000045258745 175337046 /nfs/dbraw/zinc/33/70/46/175337046.db2.gz VPSPZJZLFVXKIS-QOUOVQQFSA-N 0 1 293.417 2.680 1 30 CFEFMN Cc1sc(NN=CCSc2ccc(C)cc2)nc1O ZINC000045258742 175337192 /nfs/dbraw/zinc/33/71/92/175337192.db2.gz VPSPZJZLFVXKIS-IXIHQHOXSA-N 0 1 293.417 2.680 1 30 CFEFMN CC(=O)C=C1C(=O)c2ccccc2C(O)=C1Br ZINC000095555856 185008124 /nfs/dbraw/zinc/00/81/24/185008124.db2.gz GVBUFMHLJNLWQO-UHFFFAOYSA-N 0 1 293.116 2.694 1 30 CFEFMN COc1ccc2c(c1)nc(C)cc2NN=Cc1cccnc1 ZINC000045301567 175355073 /nfs/dbraw/zinc/35/50/73/175355073.db2.gz YBWBOYDYWJIOQB-YBFXNURJSA-N 0 1 292.342 2.815 1 30 CFEFMN COc1ccc2c(c1)nc(C)cc2NN=Cc1ccncc1 ZINC000045301261 175355055 /nfs/dbraw/zinc/35/50/55/175355055.db2.gz QIIDSRWXYAYRFR-YBFXNURJSA-N 0 1 292.342 2.815 1 30 CFEFMN C=C(C)CN1Cc2cccc3[nH]c(=O)n(c32)C[C@H]1C(C)C ZINC000005963208 170163450 /nfs/dbraw/zinc/16/34/50/170163450.db2.gz BRIYXCPZWZIOPQ-HNNXBMFYSA-N 0 1 285.391 2.746 1 30 CFEFMN CC(NCCCN(C)C)=C1C(=O)c2ccccc2C1=O ZINC000008581003 170341887 /nfs/dbraw/zinc/34/18/87/170341887.db2.gz DYOVNSICAXABNZ-GZTJUZNOSA-N 0 1 272.348 2.565 1 30 CFEFMN Cc1nc2cc(-c3nnc(SCC#N)o3)ccc2[nH]1 ZINC000096939220 185133259 /nfs/dbraw/zinc/13/32/59/185133259.db2.gz VJVKIZXEJXZRPC-UHFFFAOYSA-N 0 1 271.305 2.537 1 30 CFEFMN C=CC(=O)C=C(O)C=Cc1ccc(OC)c(OC)c1 ZINC000205469436 397616358 /nfs/dbraw/zinc/61/63/58/397616358.db2.gz XYPIDOFSNZWFKF-RFALSVCPSA-N 0 1 260.289 2.914 2 30 CFEFMN C=CC(O)=CC(=O)C=Cc1ccc(OC)c(OC)c1 ZINC000205469436 397616362 /nfs/dbraw/zinc/61/63/62/397616362.db2.gz XYPIDOFSNZWFKF-RFALSVCPSA-N 0 1 260.289 2.914 2 30 CFEFMN Cc1cc(O)c(C=NNc2ccccc2Cl)c(=O)o1 ZINC000008681089 170345167 /nfs/dbraw/zinc/34/51/67/170345167.db2.gz KQGNPEBRJDJPJP-VIZOYTHASA-N 0 1 278.695 2.753 1 30 CFEFMN N=C(N)NN=Cc1cc2ccccc2c2ccccc12 ZINC000045229828 175334364 /nfs/dbraw/zinc/33/43/64/175334364.db2.gz FBVSIQQDUNLHOT-VXLYETTFSA-N 0 1 262.316 2.810 1 30 CFEFMN NC(N=O)NN=Cc1c2ccccc2cc2ccccc21 ZINC000071340611 176130505 /nfs/dbraw/zinc/13/05/05/176130505.db2.gz GOCTUGIWXNLYAT-VCHYOVAHSA-N 0 1 278.315 2.830 1 30 CFEFMN N#Cc1ccccc1O[C@@H](c1ccccc1)[C@@H]1CNCCO1 ZINC000040405052 174253938 /nfs/dbraw/zinc/25/39/38/174253938.db2.gz MDXPOQYVXORXBP-ROUUACIJSA-N 0 1 294.354 2.667 1 30 CFEFMN CN1CC[C@H](O/N=C/c2cccc(C(F)(F)F)c2)C1 ZINC000095586282 185012523 /nfs/dbraw/zinc/01/25/23/185012523.db2.gz HYWNJOZAWOJPHD-OPFCKLNOSA-N 0 1 272.270 2.760 1 30 CFEFMN C=C(C)CN1Cc2cccc3[nH]c(=O)n(c32)[C@@H](C(C)C)C1 ZINC000005963277 170163304 /nfs/dbraw/zinc/16/33/04/170163304.db2.gz SMWYMIBTHHZDNI-OAHLLOKOSA-N 0 1 285.391 2.918 1 30 CFEFMN C=CCN(CC=C)Cc1cc(=O)oc2ccccc12 ZINC000095600382 185015411 /nfs/dbraw/zinc/01/54/11/185015411.db2.gz IBXSZOHRSJXBLH-UHFFFAOYSA-N 0 1 255.317 2.967 3 30 CFEFMN CC(C)c1ccccc1-c1ccc(C=NNC(=N)N)o1 ZINC000045286979 175354166 /nfs/dbraw/zinc/35/41/66/175354166.db2.gz BEBUIPLXSYFAAX-GIJQJNRQSA-N 0 1 270.336 2.887 1 30 CFEFMN O=C(CCCCCCc1nc2ccc(F)cc2[nH]1)NO ZINC000096914751 185129199 /nfs/dbraw/zinc/12/91/99/185129199.db2.gz WNNPOWWTSJFMKN-UHFFFAOYSA-N 0 1 279.315 2.700 1 30 CFEFMN C=C(C)c1cc2c(o1)C(=O)c1cc(O)ccc1C2=O ZINC000085947489 290849777 /nfs/dbraw/zinc/84/97/77/290849777.db2.gz MCSOYFIBXPHLPS-UHFFFAOYSA-N 0 1 254.241 2.794 1 30 biogenic,in-vitro CFEFMN