smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C=CCNc1nc(NCC=C)[nH+]c(N2CCC([NH2+]C[C@@H](c3cc(OC)cc(OC)c3)c3ccccc3C)CC2)n1 ZINC000003929544 561687090 /nfs/dbraw/zinc/68/70/90/561687090.db2.gz OQELTDNRIOSQGM-NDEPHWFRSA-N 2 1 543.716 4.784 1 30 KJEFMP C=CCNc1nc(N2CCC([NH2+]C[C@@H](c3cc(OC)cc(OC)c3)c3ccccc3C)CC2)nc(NCC=C)[nH+]1 ZINC000003929544 561687089 /nfs/dbraw/zinc/68/70/89/561687089.db2.gz OQELTDNRIOSQGM-NDEPHWFRSA-N 2 1 543.716 4.784 1 30 KJEFMP C=CCNc1nc(NCC=C)[nH+]c(N2CCC([NH2+]CC34CCC(c5ccccc53)c3ccccc34)CC2)n1 ZINC000013650742 561723026 /nfs/dbraw/zinc/72/30/26/561723026.db2.gz ZBYAITKQRPYMRS-UHFFFAOYSA-N 2 1 507.686 4.851 1 30 KJEFMP C=CCNc1nc(N2CCC([NH2+]CC34CCC(c5ccccc53)c3ccccc34)CC2)nc(NCC=C)[nH+]1 ZINC000013650742 561723025 /nfs/dbraw/zinc/72/30/25/561723025.db2.gz ZBYAITKQRPYMRS-UHFFFAOYSA-N 2 1 507.686 4.851 1 30 KJEFMP C=CCNc1nc(NCC=C)[nH+]c(N2CCC([NH2+]CC3c4ccccc4CCCc4ccccc43)CC2)n1 ZINC000013650749 561722938 /nfs/dbraw/zinc/72/29/38/561722938.db2.gz NQOMOISMLLUNBH-UHFFFAOYSA-N 2 1 509.702 4.947 1 30 KJEFMP C=CCNc1nc(N2CCC([NH2+]CC3c4ccccc4CCCc4ccccc43)CC2)nc(NCC=C)[nH+]1 ZINC000013650749 561722936 /nfs/dbraw/zinc/72/29/36/561722936.db2.gz NQOMOISMLLUNBH-UHFFFAOYSA-N 2 1 509.702 4.947 1 30 KJEFMP C=CCNc1nc(NCC=C)[nH+]c(N2CCC([N@@H+](C)CC3c4ccccc4CCc4ccccc43)CC2)n1 ZINC000013650763 561723035 /nfs/dbraw/zinc/72/30/35/561723035.db2.gz QFLOBWPOVOXSDJ-UHFFFAOYSA-N 2 1 509.702 4.899 1 30 KJEFMP C=CCNc1nc(NCC=C)[nH+]c(N2CCC([N@H+](C)CC3c4ccccc4CCc4ccccc43)CC2)n1 ZINC000013650763 561723034 /nfs/dbraw/zinc/72/30/34/561723034.db2.gz QFLOBWPOVOXSDJ-UHFFFAOYSA-N 2 1 509.702 4.899 1 30 KJEFMP C=CCNc1nc(N2CCC([N@@H+](C)CC3c4ccccc4CCc4ccccc43)CC2)nc(NCC=C)[nH+]1 ZINC000013650763 561723033 /nfs/dbraw/zinc/72/30/33/561723033.db2.gz QFLOBWPOVOXSDJ-UHFFFAOYSA-N 2 1 509.702 4.899 1 30 KJEFMP C=CCNc1nc(N2CCC([N@H+](C)CC3c4ccccc4CCc4ccccc43)CC2)nc(NCC=C)[nH+]1 ZINC000013650763 561723032 /nfs/dbraw/zinc/72/30/32/561723032.db2.gz QFLOBWPOVOXSDJ-UHFFFAOYSA-N 2 1 509.702 4.899 1 30 KJEFMP C=CCNc1nc(NCC=C)[nH+]c(N2CCC([NH2+]C[C@H]3c4ccccc4CCc4cc(OC)ccc43)CC2)n1 ZINC000013650764 561723046 /nfs/dbraw/zinc/72/30/46/561723046.db2.gz DHFUTAASXVSVFF-NDEPHWFRSA-N 2 1 525.701 4.565 1 30 KJEFMP C=CCNc1nc(N2CCC([NH2+]C[C@H]3c4ccccc4CCc4cc(OC)ccc43)CC2)nc(NCC=C)[nH+]1 ZINC000013650764 561723045 /nfs/dbraw/zinc/72/30/45/561723045.db2.gz DHFUTAASXVSVFF-NDEPHWFRSA-N 2 1 525.701 4.565 1 30 KJEFMP C=CCNc1nc(NCC=C)[nH+]c(N2CCC([NH2+]C[C@@H]3c4ccccc4CCc4cc(OC)ccc43)CC2)n1 ZINC000013650765 561722919 /nfs/dbraw/zinc/72/29/19/561722919.db2.gz DHFUTAASXVSVFF-MUUNZHRXSA-N 2 1 525.701 4.565 1 30 KJEFMP C=CCNc1nc(N2CCC([NH2+]C[C@@H]3c4ccccc4CCc4cc(OC)ccc43)CC2)nc(NCC=C)[nH+]1 ZINC000013650765 561722917 /nfs/dbraw/zinc/72/29/17/561722917.db2.gz DHFUTAASXVSVFF-MUUNZHRXSA-N 2 1 525.701 4.565 1 30 KJEFMP C=CCNc1nc(NCC=C)[nH+]c(N2CCC([NH2+]C[C@H](c3cc(OC)cc(OC)c3)c3ccccc3C)CC2)n1 ZINC000014255384 561738578 /nfs/dbraw/zinc/73/85/78/561738578.db2.gz OQELTDNRIOSQGM-MUUNZHRXSA-N 2 1 543.716 4.784 1 30 KJEFMP C=CCNc1nc(N2CCC([NH2+]C[C@H](c3cc(OC)cc(OC)c3)c3ccccc3C)CC2)nc(NCC=C)[nH+]1 ZINC000014255384 561738577 /nfs/dbraw/zinc/73/85/77/561738577.db2.gz OQELTDNRIOSQGM-MUUNZHRXSA-N 2 1 543.716 4.784 1 30 KJEFMP C=CCNc1nc(NCC=C)[nH+]c(N2CCC([NH2+]CCC(c3ccc(OC)c(OC)c3)c3ccc(OC)c(OC)c3)CC2)n1 ZINC000026573290 561798523 /nfs/dbraw/zinc/79/85/23/561798523.db2.gz YPVSQLGAMSSSMG-UHFFFAOYSA-N 2 1 603.768 4.882 1 30 KJEFMP C=CCNc1nc(N2CCC([NH2+]CCC(c3ccc(OC)c(OC)c3)c3ccc(OC)c(OC)c3)CC2)nc(NCC=C)[nH+]1 ZINC000026573290 561798521 /nfs/dbraw/zinc/79/85/21/561798521.db2.gz YPVSQLGAMSSSMG-UHFFFAOYSA-N 2 1 603.768 4.882 1 30 KJEFMP O=c1c2cc(Cl)ccc2n(O)c2c1/C(=[NH+]/CCC[NH2+]CCO)C[C@@H](c1ccc(Cl)c(Cl)c1)C2 ZINC000027082973 561835417 /nfs/dbraw/zinc/83/54/17/561835417.db2.gz HNFHUCALASXZGS-BHGSVWKISA-N 2 1 508.833 4.690 1 30 KJEFMP O=c1c2cc(Cl)ccc2n(O)c2c1/C(=[NH+]/CCC[NH2+]CCO)C[C@H](c1ccc(Cl)c(Cl)c1)C2 ZINC000027082980 561835391 /nfs/dbraw/zinc/83/53/91/561835391.db2.gz HNFHUCALASXZGS-IXNGNONCSA-N 2 1 508.833 4.690 1 30 KJEFMP O=c1c2cc(Cl)ccc2[nH]c2c1C(=[NH+]CCC[NH+](CCO)CCO)C[C@@H](c1ccc(Cl)cc1Cl)C2 ZINC000027085231 561836164 /nfs/dbraw/zinc/83/61/64/561836164.db2.gz LZZHUIOYTSKLOT-RWGYWVCDSA-N 2 1 536.887 4.684 1 30 KJEFMP O=c1c2cc(Cl)ccc2[nH]c2c1C(=[NH+]CCC[NH+](CCO)CCO)C[C@H](c1ccc(Cl)cc1Cl)C2 ZINC000027085238 561836191 /nfs/dbraw/zinc/83/61/91/561836191.db2.gz LZZHUIOYTSKLOT-JZZDQAFYSA-N 2 1 536.887 4.684 1 30 KJEFMP CC[NH+](CC)CC/[NH+]=C1\C[C@@H](c2cc(OC)c(OC)c(OC)c2)Cc2c1c(=O)c1cc(Cl)ccc1n2O ZINC000027087777 561836718 /nfs/dbraw/zinc/83/67/18/561836718.db2.gz HOCBKJLIMSEOOC-AEYHNIDISA-N 2 1 528.049 4.779 1 30 KJEFMP CC[NH+](CC)CC/[NH+]=C1\C[C@H](c2cc(OC)c(OC)c(OC)c2)Cc2c1c(=O)c1cc(Cl)ccc1n2O ZINC000027087783 561836824 /nfs/dbraw/zinc/83/68/24/561836824.db2.gz HOCBKJLIMSEOOC-GBFJIPRGSA-N 2 1 528.049 4.779 1 30 KJEFMP C[NH+]1CCN(C(=O)[C@H](Cc2ccc3ccccc3c2)NC(NC2CCCCC2)=[NH+]C2CCCCC2)CC1 ZINC000027180134 561841653 /nfs/dbraw/zinc/84/16/53/561841653.db2.gz KFAMWAQIBQJQMP-LJAQVGFWSA-N 2 1 503.735 4.726 1 30 KJEFMP CCOC(=O)c1c2nc(NC(=O)C[NH+](CC)CC)sc2cc2sc(NC(=O)C[NH+](CC)CC)nc21 ZINC000027180421 561841780 /nfs/dbraw/zinc/84/17/80/561841780.db2.gz NSWFOOMELVCWJF-UHFFFAOYSA-N 2 1 520.681 4.942 1 30 KJEFMP CCC[NH+]=C(NCC1CC1)Nc1ccc2[nH]c3c(c2c1)C[C@@]1(O)[C@H]2Cc4ccc(O)c5c4[C@@]1(CC[N@H+]2CC1CC1)[C@H]3O5 ZINC000027629476 561873527 /nfs/dbraw/zinc/87/35/27/561873527.db2.gz VUUJBRRBZNBKAX-ZLFJBEIYSA-N 2 1 567.734 4.750 1 30 KJEFMP [NH2+]=C(NCCc1ccc2[nH]c3c(c2c1)C[C@@]1(O)[C@H]2Cc4ccc(O)c5c4[C@@]1(CC[N@@H+]2CC1CC1)[C@H]3O5)NCc1ccc(Cl)cc1 ZINC000027631230 561873814 /nfs/dbraw/zinc/87/38/14/561873814.db2.gz QVNQMMJZMWHYPE-VHZJUZHNSA-N 2 1 624.185 4.873 1 30 KJEFMP CCCNC(Nc1ccc2[nH]c3c(c2c1)C[C@@]1(O)[C@H]2Cc4ccc(O)c5c4[C@@]1(CC[N@H+]2CC1CC1)[C@H]3O5)=[NH+]CCC ZINC000027631961 561873978 /nfs/dbraw/zinc/87/39/78/561873978.db2.gz FRZMZWOZKHSEPL-YIAOTGBYSA-N 2 1 555.723 4.750 1 30 KJEFMP C=CCNc1nc(NCC=C)[nH+]c(N2CCC([NH2+]CCC[C@@](C#N)(c3ccc(OC)c(OC)c3)C(C)C)CC2)n1 ZINC000029412945 562022189 /nfs/dbraw/zinc/02/21/89/562022189.db2.gz OACFJGMVFCPRHB-PMERELPUSA-N 2 1 548.736 4.541 1 30 KJEFMP C=CCNc1nc(N2CCC([NH2+]CCC[C@@](C#N)(c3ccc(OC)c(OC)c3)C(C)C)CC2)nc(NCC=C)[nH+]1 ZINC000029412945 562022187 /nfs/dbraw/zinc/02/21/87/562022187.db2.gz OACFJGMVFCPRHB-PMERELPUSA-N 2 1 548.736 4.541 1 30 KJEFMP C=CCNc1nc(NCC=C)[nH+]c(N2CCC([NH2+]CCC[C@](C#N)(c3ccc(OC)c(OC)c3)C(C)C)CC2)n1 ZINC000029412948 562022151 /nfs/dbraw/zinc/02/21/51/562022151.db2.gz OACFJGMVFCPRHB-SSEXGKCCSA-N 2 1 548.736 4.541 1 30 KJEFMP C=CCNc1nc(N2CCC([NH2+]CCC[C@](C#N)(c3ccc(OC)c(OC)c3)C(C)C)CC2)nc(NCC=C)[nH+]1 ZINC000029412948 562022149 /nfs/dbraw/zinc/02/21/49/562022149.db2.gz OACFJGMVFCPRHB-SSEXGKCCSA-N 2 1 548.736 4.541 1 30 KJEFMP CC[NH+](CC)CCC[C@@H](C)NC(=[NH2+])NC(=O)c1ccsc1CCc1cc(Br)ccc1OC ZINC000036284556 562053150 /nfs/dbraw/zinc/05/31/50/562053150.db2.gz VDBJJOHSJHJQLM-QGZVFWFLSA-N 2 1 523.541 4.859 1 30 KJEFMP CC[NH+](CC)CCC[C@H](C)NC(=[NH2+])NC(=O)c1ccsc1CCc1cc(Br)ccc1OC ZINC000036284562 562053168 /nfs/dbraw/zinc/05/31/68/562053168.db2.gz VDBJJOHSJHJQLM-KRWDZBQOSA-N 2 1 523.541 4.859 1 30 KJEFMP CC[NH+](CC)CCC[C@@H](C)NC(=[NH2+])NC(=O)c1cccc(F)c1CCc1cc(Br)ccc1OC ZINC000036284645 562053334 /nfs/dbraw/zinc/05/33/34/562053334.db2.gz BJZBZNFDKNOOIY-GOSISDBHSA-N 2 1 535.502 4.937 1 30 KJEFMP CC[NH+](CC)CCC[C@H](C)NC(=[NH2+])NC(=O)c1cccc(F)c1CCc1cc(Br)ccc1OC ZINC000036284650 562053338 /nfs/dbraw/zinc/05/33/38/562053338.db2.gz BJZBZNFDKNOOIY-SFHVURJKSA-N 2 1 535.502 4.937 1 30 KJEFMP CCCCCNC(=[NH2+])Cc1ccc2[nH]c3c(c2c1)C[C@@]1(O)[C@H]2Cc4ccc(O)c5c4[C@@]1(CC[N@H+]2CC1CC1)[C@H]3O5 ZINC000038156983 562068488 /nfs/dbraw/zinc/06/84/88/562068488.db2.gz UXSKTIAVCBRHBH-RVLOQZQWSA-N 2 1 540.708 4.663 1 30 KJEFMP CS(=O)(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(C[NH2+]CCc5ccccc5)cc4)c3)nn2CCC[NH+]2CCOCC2)C1 ZINC000049695475 562670591 /nfs/dbraw/zinc/67/05/91/562670591.db2.gz HOENRQXILVCXIJ-UHFFFAOYSA-N 2 1 672.295 4.976 1 30 KJEFMP CS(=O)(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(C[NH2+]Cc5ccccc5)cc4)c3)nn2CCC[NH+]2CCOCC2)C1 ZINC000049695476 562670601 /nfs/dbraw/zinc/67/06/01/562670601.db2.gz GBKAEAJGSOLAES-UHFFFAOYSA-N 2 1 658.268 4.933 1 30 KJEFMP COc1ccc(C[NH2+]Cc2ccc(C#Cc3cc(-c4nn(CCC[NH+]5CCOCC5)c5c4CN(S(C)(=O)=O)CC5)ccc3Cl)cc2)cc1 ZINC000049695478 562670609 /nfs/dbraw/zinc/67/06/09/562670609.db2.gz RDBXEODYTOMMBB-UHFFFAOYSA-N 2 1 688.294 4.942 1 30 KJEFMP C=CC[N+]12CC[C@]34c5ccccc5N5[C@H]3[C@H]3[C@@H](C[C@@H]41)C(=CCO[C@H]3N1c3ccccc3[C@@]34CC[N@@H+]6CC7=CCO[C@@H]5[C@@H]([C@H]13)[C@H]7C[C@H]64)C2 ZINC000072127921 717133730 /nfs/dbraw/zinc/13/37/30/717133730.db2.gz WKWPLIDYOOJFCC-PIWAPVSFSA-N 2 1 625.837 4.967 1 30 KJEFMP COc1ccc2c(c1OCCCOc1c(OC)ccc3c1[C@@]14CC[N@@H+](C)[C@@H](C3)[C@H]1C=C(OC)C(=O)C4)[C@@]13CC[NH+](C)[C@@H](C2)[C@H]1C=C(OC)C(=O)C3 ZINC000082178305 562741717 /nfs/dbraw/zinc/74/17/17/562741717.db2.gz VZOOFAGTGBXPCQ-LWKYKDGWSA-N 2 1 698.857 4.786 1 30 KJEFMP CCC1=C[C@@H]2C[NH+](C1)CCc1c3ccccc3[nH]c1[C@@](C=O)(c1cc3c(cc1OC)N(C)[C@@H]1[C@]34CC[N@H+]3CC=C[C@](CC)([C@H]34)[C@@H](OC(C)=O)[C@]1(O)C(=O)OC)C2 ZINC000095544604 562757725 /nfs/dbraw/zinc/75/77/25/562757725.db2.gz FORDDGQEBKGBKC-FTJSZWTNSA-N 2 1 762.948 4.822 1 30 KJEFMP CCC1=C[C@@H]2C[NH+](C1)CCc1c3ccccc3[nH]c1[C@@](C=O)(c1cc3c(cc1OC)N(C)[C@@H]1[C@]34CC[N@@H+]3CC=C[C@](CC)([C@H]34)[C@@H](OC(C)=O)[C@]1(O)C(=O)OC)C2 ZINC000095544604 562757724 /nfs/dbraw/zinc/75/77/24/562757724.db2.gz FORDDGQEBKGBKC-FTJSZWTNSA-N 2 1 762.948 4.822 1 30 KJEFMP CCC1=C[C@@H]2C[N@@H+](C1)CCc1c3ccccc3[nH]c1[C@@](C=O)(c1cc3c(cc1OC)N(C)[C@@H]1[C@]34CC[NH+]3CC=C[C@](CC)([C@H]34)[C@@H](OC(C)=O)[C@]1(O)C(=O)OC)C2 ZINC000095544604 562757723 /nfs/dbraw/zinc/75/77/23/562757723.db2.gz FORDDGQEBKGBKC-FTJSZWTNSA-N 2 1 762.948 4.822 1 30 KJEFMP COc1ccc2c(c1OC(=O)CCCC(=O)Oc1c(OC)ccc3c1[C@@]14CC[N@@H+](C)[C@@H](C3)[C@H]1C=C(OC)C(=O)C4)[C@@]13CC[NH+](C)[C@@H](C2)[C@H]1C=C(OC)C(=O)C3 ZINC000095550199 562759973 /nfs/dbraw/zinc/75/99/73/562759973.db2.gz SKJCUEHEDDWLAY-XVGIKKCMSA-N 2 1 754.877 4.620 1 30 KJEFMP NC(=O)C(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(C[NH2+]Cc5ccc(Cl)cc5)cc4)c3)nn2CCC[NH+]2CCOCC2)C1 ZINC000095593960 562776359 /nfs/dbraw/zinc/77/63/59/562776359.db2.gz GEJJNKSHZCULKC-UHFFFAOYSA-N 2 1 685.656 4.639 1 30 KJEFMP C=C[C@H]1C[NH+]2CC[C@@]34c5cc([C@@H](C)C6=C[N@H+]7CC[C@]89c%10ccccc%10N[C@H]8[C@@H](CO)[C@H]6C[C@H]79)ccc5N[C@@H]3[C@@H](CO)[C@@H]1C[C@@H]24 ZINC000169291112 562851847 /nfs/dbraw/zinc/85/18/47/562851847.db2.gz HGFWIBWREQOSGO-ROOZLNJJSA-N 2 1 590.812 4.673 1 30 KJEFMP C=C[C@H]1C[NH+]2CC[C@@]34c5cc([C@@H](C)C6=C[N@@H+]7CC[C@]89c%10ccccc%10N[C@H]8[C@@H](CO)[C@H]6C[C@H]79)ccc5N[C@@H]3[C@@H](CO)[C@@H]1C[C@@H]24 ZINC000169291112 562851846 /nfs/dbraw/zinc/85/18/46/562851846.db2.gz HGFWIBWREQOSGO-ROOZLNJJSA-N 2 1 590.812 4.673 1 30 KJEFMP C=C[C@H]1C[N@@H+]2CC[C@@]34c5cc([C@@H](C)C6=C[NH+]7CC[C@]89c%10ccccc%10N[C@H]8[C@@H](CO)[C@H]6C[C@H]79)ccc5N[C@@H]3[C@@H](CO)[C@@H]1C[C@@H]24 ZINC000169291112 562851845 /nfs/dbraw/zinc/85/18/45/562851845.db2.gz HGFWIBWREQOSGO-ROOZLNJJSA-N 2 1 590.812 4.673 1 30 KJEFMP C=C[C@@H]1C[NH+]2CC[C@@]34c5cc([C@@H](C)C6=C[N@H+]7CC[C@]89c%10ccccc%10N[C@H]8[C@@H](CO)[C@H]6C[C@H]79)ccc5N[C@@H]3[C@@H](CO)[C@@H]1C[C@@H]24 ZINC000169291113 562851869 /nfs/dbraw/zinc/85/18/69/562851869.db2.gz HGFWIBWREQOSGO-FQKAWPJQSA-N 2 1 590.812 4.673 1 30 KJEFMP C=C[C@@H]1C[NH+]2CC[C@@]34c5cc([C@@H](C)C6=C[N@@H+]7CC[C@]89c%10ccccc%10N[C@H]8[C@@H](CO)[C@H]6C[C@H]79)ccc5N[C@@H]3[C@@H](CO)[C@@H]1C[C@@H]24 ZINC000169291113 562851868 /nfs/dbraw/zinc/85/18/68/562851868.db2.gz HGFWIBWREQOSGO-FQKAWPJQSA-N 2 1 590.812 4.673 1 30 KJEFMP C=C[C@@H]1C[N@@H+]2CC[C@@]34c5cc([C@@H](C)C6=C[NH+]7CC[C@]89c%10ccccc%10N[C@H]8[C@@H](CO)[C@H]6C[C@H]79)ccc5N[C@@H]3[C@@H](CO)[C@@H]1C[C@@H]24 ZINC000169291113 562851867 /nfs/dbraw/zinc/85/18/67/562851867.db2.gz HGFWIBWREQOSGO-FQKAWPJQSA-N 2 1 590.812 4.673 1 30 KJEFMP CCC1=C[C@@H]2C[NH+](C1)CCc1c3ccccc3[nH]c1[C@@](C=O)(c1cc3c(cc1OC)N(C)[C@H]1[C@]34CC[N@H+]3CC=C[C@](CC)([C@H]34)[C@@H](OC(C)=O)[C@]1(O)C(=O)OC)C2 ZINC000169295639 562852397 /nfs/dbraw/zinc/85/23/97/562852397.db2.gz FORDDGQEBKGBKC-QYFVRUCASA-N 2 1 762.948 4.822 1 30 KJEFMP CCC1=C[C@@H]2C[NH+](C1)CCc1c3ccccc3[nH]c1[C@@](C=O)(c1cc3c(cc1OC)N(C)[C@H]1[C@]34CC[N@@H+]3CC=C[C@](CC)([C@H]34)[C@@H](OC(C)=O)[C@]1(O)C(=O)OC)C2 ZINC000169295639 562852396 /nfs/dbraw/zinc/85/23/96/562852396.db2.gz FORDDGQEBKGBKC-QYFVRUCASA-N 2 1 762.948 4.822 1 30 KJEFMP CCC1=C[C@@H]2C[N@@H+](C1)CCc1c3ccccc3[nH]c1[C@@](C=O)(c1cc3c(cc1OC)N(C)[C@H]1[C@]34CC[NH+]3CC=C[C@](CC)([C@H]34)[C@@H](OC(C)=O)[C@]1(O)C(=O)OC)C2 ZINC000169295639 562852395 /nfs/dbraw/zinc/85/23/95/562852395.db2.gz FORDDGQEBKGBKC-QYFVRUCASA-N 2 1 762.948 4.822 1 30 KJEFMP CCC1=C[C@H]2C[N@@H+](C1)Cc1c3cc(C#N)ccc3[nH]c1[C@@](C(=O)OC)(c1cc3c(cc1OC)N(C)[C@@H]1[C@]34CC[NH+]3C=CC[C@](CC)([C@H]34)[C@@H](OC(C)=O)[C@]1(O)C(=O)OC)C2 ZINC000169357305 562863909 /nfs/dbraw/zinc/86/39/09/562863909.db2.gz SJELVNVNXXMKSO-DOVUUNBWSA-N 2 1 803.957 4.973 1 30 KJEFMP C=CC[N@@+]12CC[C@]34c5ccccc5N5[C@H]3[C@H]3[C@@H](C[C@@H]41)C(=CCO[C@H]3N1c3ccccc3[C@@]34CC[N@@H+]6CC7=CCO[C@@H]5[C@@H]([C@H]13)[C@H]7C[C@H]64)C2 ZINC000254134216 717170285 /nfs/dbraw/zinc/17/02/85/717170285.db2.gz WKWPLIDYOOJFCC-HRJLWCQLSA-N 2 1 625.837 4.967 1 30 KJEFMP C=CC[N@+]12CC[C@]34c5ccccc5N5[C@H]3[C@H]3[C@@H](C[C@@H]41)C(=CCO[C@H]3N1c3ccccc3[C@@]34CC[N@@H+]6CC7=CCO[C@@H]5[C@@H]([C@H]13)[C@H]7C[C@H]64)C2 ZINC000254134221 717170264 /nfs/dbraw/zinc/17/02/64/717170264.db2.gz WKWPLIDYOOJFCC-YNNHDRNRSA-N 2 1 625.837 4.967 1 30 KJEFMP CC(=O)Nc1ccc(-c2nc(SCc3cccc(CCC(=O)N4CC[NH+](CCCC[NH+]5CCC(C)CC5)CC4)n3)nc(N)c2C#N)cc1 ZINC000473136412 562901024 /nfs/dbraw/zinc/90/10/24/562901024.db2.gz RAYRUJOFWGWOOI-UHFFFAOYSA-N 2 1 669.900 4.662 1 30 KJEFMP C[NH+](C)CCCO/N=C1\c2ccccc2-c2nc3c(C[NH+]4CCC([NH+]5CCCCC5)CC4)cccc3nc21 ZINC000653686928 562906517 /nfs/dbraw/zinc/90/65/17/562906517.db2.gz RVMUQQFFIFAZON-VBMGMRCRSA-N 3 1 512.702 4.781 1 30 KJEFMP