smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[n+]1c(C#CC2CCCCC2)cccc1C#CC1CCCCC1 ZINC000095583223 185380908 /nfs/dbraw/zinc/38/09/08/185380908.db2.gz UZAQXCMNQMXFBY-UHFFFAOYSA-N 1 0 306.473 4.375 1 30 DIEFRO C#CC[NH+](CC#C)C12C[C@H]3CC(C)(C[C@@H](C1)c1ccccc13)C2 ZINC000073224469 191296122 /nfs/dbraw/zinc/29/61/22/191296122.db2.gz UKRIRFLGZJIJGF-OTXOEQGISA-N 1 0 303.449 4.159 1 30 DIEFRO CCCCCC#CC[n+]1ccn(CCCC[Si](C)(C)C)c1 ZINC000195387374 201385507 /nfs/dbraw/zinc/38/55/07/201385507.db2.gz DKAWEYMNVWCCJY-UHFFFAOYSA-N 1 0 305.562 4.478 1 30 DIEFRO CCCCCCCCC12C[C@H]3CC(C[C@H](C3)C1)C2N=NC(N)=[NH2+] ZINC000044138207 183396708 /nfs/dbraw/zinc/39/67/08/183396708.db2.gz VEQYMPVDCLQXBL-JIWRRCKVSA-N 1 0 318.509 4.402 1 30 DIEFRO NC(=[NH2+])c1sc2cc(C#Cc3ccccc3)ccc2c1Cl ZINC000072109863 191037511 /nfs/dbraw/zinc/03/75/11/191037511.db2.gz PLVCXGUCCWTPEO-UHFFFAOYSA-N 1 0 310.809 4.239 1 30 DIEFRO C=C1CC[C@H]2[C@H]3Cc4ccc(O)cc4[C@@]2(CC[N@@H+]3CC2CC2)C1 ZINC000145510598 186037326 /nfs/dbraw/zinc/03/73/26/186037326.db2.gz VVCJPKYUROBSPS-TYPHKJRUSA-N 1 0 309.453 4.027 1 30 DIEFRO CCCCCCCCCCCCC[C@H](O)C[C@@H](O)[C@H](C)[NH3+] ZINC000073258625 191296855 /nfs/dbraw/zinc/29/68/55/191296855.db2.gz CILLLUONWCSDCK-OKZBNKHCSA-N 1 0 301.515 4.147 1 30 DIEFRO N#Cc1ccc2[nH]cc(C3=CC[C@H]([NH+]4CCCCC4)CC3)c2c1 ZINC000029549861 182569862 /nfs/dbraw/zinc/56/98/62/182569862.db2.gz YHEDKBGNEHMPML-KRWDZBQOSA-N 1 0 305.425 4.461 1 30 DIEFRO O=C1/C(=C/c2ccccc2)CC[C@@H]1C[C@@H]1[NH2+]CCc2ccccc21 ZINC000040940347 183150093 /nfs/dbraw/zinc/15/00/93/183150093.db2.gz YYXROAWXBARHDX-KSHLTGEWSA-N 1 0 317.432 4.326 1 30 DIEFRO CCCCCCC[NH+]1CCC2(CC1)Cc1ccccc1C(=O)O2 ZINC000042988490 183326340 /nfs/dbraw/zinc/32/63/40/183326340.db2.gz OAICMMJEGXGLTB-UHFFFAOYSA-N 1 0 315.457 4.205 1 30 DIEFRO COc1ccc(C=NNc2cc(C)[nH+]c3cc(OC)ccc23)cc1 ZINC000043059890 183332632 /nfs/dbraw/zinc/33/26/32/183332632.db2.gz PKNWNJMIYAFCKC-UDWIEESQSA-N 1 0 321.380 4.006 1 30 DIEFRO C=C1CC[C@@H]2[C@H]([C@@H]3C[C@@H](C)C[C@H]13)[C@]2([C@H]([NH3+])C=O)C1CCCCC1 ZINC000085544989 560070821 /nfs/dbraw/zinc/07/08/21/560070821.db2.gz QHKFXHYRWRVXOB-QUNVFRMTSA-N 1 0 315.501 4.338 1 30 biogenic,in-vitro DIEFRO CCCCCCCCCCCC[C@@]1(O)C[N+](C)(C)CCO1 ZINC000043780966 717129463 /nfs/dbraw/zinc/12/94/63/717129463.db2.gz CEUCDWIAJPEORO-SFHVURJKSA-N 1 0 300.507 4.093 1 30 DIEFRO C=CC[NH+](CC=C)Cc1cc(=O)oc2ccc3ccccc3c12 ZINC000072141797 191050126 /nfs/dbraw/zinc/05/01/26/191050126.db2.gz ZEVJZGJVVGVQNY-UHFFFAOYSA-N 1 0 305.377 4.120 3 30 DIEFRO Oc1ccc(C#CCC[NH+]2CCC(Cc3ccccc3)CC2)cc1 ZINC000003952618 181059046 /nfs/dbraw/zinc/05/90/46/181059046.db2.gz DQZBYMUDSJTGLY-UHFFFAOYSA-N 1 0 319.448 4.089 1 30 DIEFRO C=C1CC[C@H]2C[C@@H]1[C@@H](C(=O)c1c[nH]c3ccccc13)[NH2+]C2(C)C ZINC000073329886 191305565 /nfs/dbraw/zinc/30/55/65/191305565.db2.gz DVXHKPIVRABJGD-YEWWUXTCSA-N 1 0 308.425 4.074 1 30 DIEFRO C=C(C)CC[NH2+][Si](c1ccccc1)(c1ccccc1)C(C)(C)C ZINC000195421004 201388042 /nfs/dbraw/zinc/38/80/42/201388042.db2.gz LPYDSTRNMMVAGH-UHFFFAOYSA-N 1 0 323.556 4.102 1 30 DIEFRO CC(C)Cc1ccc([C@@H](C)/C=C2\CC[C@@H](C[NH+](C)C)C2=O)cc1 ZINC000017198762 182080066 /nfs/dbraw/zinc/08/00/66/182080066.db2.gz BCFSUZHWHWZODF-RPWSEZKESA-N 1 0 313.485 4.456 1 30 DIEFRO C=C1C[C@@H](C)[C@H]2C[N@@H+](CC3CC3)CC[C@]2(c2cccc(O)c2)C1 ZINC000003801523 181046111 /nfs/dbraw/zinc/04/61/11/181046111.db2.gz REMVDAVFSZHVLT-MAODMQOUSA-N 1 0 311.469 4.348 1 30 DIEFRO CCCCCCCCCCCCC[C@@H](O)C[C@@H](O)[C@H](C)[NH3+] ZINC000073258626 191296984 /nfs/dbraw/zinc/29/69/84/191296984.db2.gz CILLLUONWCSDCK-RCCFBDPRSA-N 1 0 301.515 4.147 1 30 DIEFRO Cc1ccc(C)[n+](CC(=O)c2ccc(-c3ccccc3)cc2)c1 ZINC000004867243 181166012 /nfs/dbraw/zinc/16/60/12/181166012.db2.gz PPKLOTWWCXPYGC-UHFFFAOYSA-N 1 0 302.397 4.141 3 30 DIEFRO C#CCOc1cccc2c1-c1cccc3c1[C@H](C2)[N@H+](CCC)CC3 ZINC000066066652 184386231 /nfs/dbraw/zinc/38/62/31/184386231.db2.gz GYGFWUNSKKZJNC-IBGZPJMESA-N 1 0 317.432 4.231 1 30 in-vitro DIEFRO O=C(C[n+]1c(Cl)cc(Cl)c2ccccc21)c1ccccc1 ZINC000072137552 191048539 /nfs/dbraw/zinc/04/85/39/191048539.db2.gz ODQJOSZJDFNGPA-UHFFFAOYSA-N 1 0 317.195 4.317 1 30 DIEFRO C=C1CC[C@H]2[C@H]3Cc4ccc(O)cc4[C@@]2(CC[N@@H+]3CC2CCC2)C1 ZINC000145288636 186037095 /nfs/dbraw/zinc/03/70/95/186037095.db2.gz XEZKLCMKMVVJHI-NNWRFLSQSA-N 1 0 323.480 4.417 1 30 DIEFRO C[NH+](C)C[C@]1(Cc2ccccc2)CC/C(=C\c2ccccc2)C1=O ZINC000006372010 181334869 /nfs/dbraw/zinc/33/48/69/181334869.db2.gz WRYDMMMOFPOADF-GFCAVMEOSA-N 1 0 319.448 4.224 1 30 DIEFRO Cc1cc(C)cc(CNC(=[NH2+])c2ccc(C(F)(F)F)cc2)c1 ZINC000013487858 181855011 /nfs/dbraw/zinc/85/50/11/181855011.db2.gz MEBWTXIADKMHNS-UHFFFAOYSA-N 1 0 306.331 4.228 1 30 DIEFRO C[NH+](C)CC[C@@]1(C2=CCCC2)CC/C(=C\c2ccccc2)C1=O ZINC000017198851 182080033 /nfs/dbraw/zinc/08/00/33/182080033.db2.gz BNEORIRHYZHGLQ-XXJLXKPQSA-N 1 0 309.453 4.481 1 30 DIEFRO CCCC[N+]1(C)CCCC[C@@H]1C(=O)Nc1c(C)cccc1C ZINC000034007701 717123955 /nfs/dbraw/zinc/12/39/55/717123955.db2.gz SFSGLKAQIFEAQF-OQHSHRKDSA-O 1 0 303.470 4.041 1 30 DIEFRO C#CC[N+](C)(C)CCCN1c2ccccc2Sc2ccccc21 ZINC000084672323 717136086 /nfs/dbraw/zinc/13/60/86/717136086.db2.gz HLYUPGWVBGLOOD-UHFFFAOYSA-N 1 0 323.485 4.389 1 30 DIEFRO C[NH+](C)CC[C@]1(C2=CCCC2)CC/C(=C\c2ccccc2)C1=O ZINC000006371975 181334762 /nfs/dbraw/zinc/33/47/62/181334762.db2.gz BNEORIRHYZHGLQ-LAYTVVDLSA-N 1 0 309.453 4.481 1 30 DIEFRO C[NH2+]CCC[C@]1(c2ccccc2)OC(C)(C)c2cc(C#N)ccc21 ZINC000040429108 183065979 /nfs/dbraw/zinc/06/59/79/183065979.db2.gz MNHPKYUTSKOFJZ-OAQYLSRUSA-N 1 0 320.436 4.067 1 30 DIEFRO C=CCn1cc[n+]([C@H](c2cc3ccccc3o2)c2ccccc2)c1 ZINC000095589795 185381938 /nfs/dbraw/zinc/38/19/38/185381938.db2.gz XJRQUBWDIOGDGR-NRFANRHFSA-N 1 0 315.396 4.346 1 30 DIEFRO CC(C)Cc1ccc([C@H](C)/C=C2\CC[C@H](C[NH+](C)C)C2=O)cc1 ZINC000073333957 191305251 /nfs/dbraw/zinc/30/52/51/191305251.db2.gz BCFSUZHWHWZODF-ZDMGXWAFSA-N 1 0 313.485 4.456 1 30 DIEFRO C[N@H+]1[C@@H]2CC[C@H]1CC(=NOC1c3ccccc3-c3ccccc31)C2 ZINC000049045435 183705119 /nfs/dbraw/zinc/70/51/19/183705119.db2.gz KRXCAZPLEGVNIT-IYBDPMFKSA-N 1 0 318.420 4.386 1 30 DIEFRO CCCCCCCCCCn1cc(C[N+](=O)C(C)(C)C)nn1 ZINC000169339659 197743176 /nfs/dbraw/zinc/74/31/76/197743176.db2.gz OHMKXYFRRFRAFR-QNGOZBTKSA-N 1 0 308.470 4.147 1 30 DIEFRO CC[C@@H]1/C(=N/OC)C[C@@H](c2ccccc2)[NH2+][C@H]1c1ccccc1 ZINC000073196739 191290220 /nfs/dbraw/zinc/29/02/20/191290220.db2.gz BUQVATCVGPXSDL-IZWBCIBGSA-N 1 0 308.425 4.491 1 30 DIEFRO C[NH2+]CCC[C@@]1(c2ccccc2)OC(C)(C)c2cc(C#N)ccc21 ZINC000040429110 183066153 /nfs/dbraw/zinc/06/61/53/183066153.db2.gz MNHPKYUTSKOFJZ-NRFANRHFSA-N 1 0 320.436 4.067 1 30 DIEFRO O=C1/C(=C/c2ccccc2)CC[C@@H]1C[C@H]1[NH2+]CCc2ccccc21 ZINC000040940343 183149658 /nfs/dbraw/zinc/14/96/58/183149658.db2.gz YYXROAWXBARHDX-YCMKHMOMSA-N 1 0 317.432 4.326 1 30 DIEFRO CCCCCCCCCCCCCC[C@H]([NH3+])C[NH2+]CC(=O)[O-] ZINC000043285354 183350636 /nfs/dbraw/zinc/35/06/36/183350636.db2.gz XAKRXSZNLOFARY-KRWDZBQOSA-N 1 0 314.514 4.079 1 30 DIEFRO N#Cc1ccc2[nH]cc([C@@H]3CC[C@@H]([NH2+]Cc4ccccc4)C3)c2c1 ZINC000064436418 184296356 /nfs/dbraw/zinc/29/63/56/184296356.db2.gz BQENGMFJJUYDFE-QZTJIDSGSA-N 1 0 315.420 4.465 1 30 DIEFRO C[n+]1cccc2cc(/C=C/C(=O)c3ccc(Cl)cc3)ccc21 ZINC000072119837 191040262 /nfs/dbraw/zinc/04/02/62/191040262.db2.gz HWNYYMJZNPJJKF-VZUCSPMQSA-N 1 0 308.788 4.214 1 30 DIEFRO C=CC[C@@]1(C[NH+](C)C)CC/C(=C\c2ccc(Cl)cc2)C1=O ZINC000006372008 181334750 /nfs/dbraw/zinc/33/47/50/181334750.db2.gz VFEMTSHJMYESLS-XOVFHRFOSA-N 1 0 303.833 4.210 1 30 DIEFRO C=CC[C@]1(C[NH+](C)C)CC/C(=C\c2ccc(Cl)cc2)C1=O ZINC000017198831 182080075 /nfs/dbraw/zinc/08/00/75/182080075.db2.gz VFEMTSHJMYESLS-NKAIQICCSA-N 1 0 303.833 4.210 1 30 DIEFRO CCC[NH+](CCC)[C@H]1CCC2=C(CCC/C2=N\OC(C)=O)C1 ZINC000038229142 182996457 /nfs/dbraw/zinc/99/64/57/182996457.db2.gz KEYOETHRSAVSOB-RUNIHZNKSA-N 1 0 306.450 4.061 1 30 DIEFRO CCC[NH+](CCC)[C@@H]1CCC2=C(CCC/C2=N\OC(C)=O)C1 ZINC000040492196 183080218 /nfs/dbraw/zinc/08/02/18/183080218.db2.gz KEYOETHRSAVSOB-VRTBNJGNSA-N 1 0 306.450 4.061 1 30 DIEFRO CCCCCCCOc1ccc(CC[C@@]([NH3+])(CO)C(C)C)cc1 ZINC000042765250 183305951 /nfs/dbraw/zinc/30/59/51/183305951.db2.gz RLAJSQBDNGNMAD-HXUWFJFHSA-N 1 0 321.505 4.314 1 30 DIEFRO CCCCCCCCCCCCCC[C@@H]([NH3+])C[NH2+]CC(=O)[O-] ZINC000043285357 183350570 /nfs/dbraw/zinc/35/05/70/183350570.db2.gz XAKRXSZNLOFARY-QGZVFWFLSA-N 1 0 314.514 4.079 1 30 DIEFRO N#Cc1ccc2[nH]cc([C@H]3CC[C@@H]([NH2+]Cc4ccccc4)C3)c2c1 ZINC000064436415 184296570 /nfs/dbraw/zinc/29/65/70/184296570.db2.gz BQENGMFJJUYDFE-ZWKOTPCHSA-N 1 0 315.420 4.465 1 30 DIEFRO Cc1ccc2c(NN=Cc3ccc(Cl)cc3)cc(C)[nH+]c2c1 ZINC000064564759 184300247 /nfs/dbraw/zinc/30/02/47/184300247.db2.gz KITKBKAPZFQFKQ-JAIQZWGSSA-N 1 0 309.800 4.373 1 30 DIEFRO Cc1ccc2[nH+]c(C)cc(NN=Cc3ccccc3Cl)c2c1 ZINC000064608411 184301740 /nfs/dbraw/zinc/30/17/40/184301740.db2.gz YHJAKZPZWMYCAQ-JAIQZWGSSA-N 1 0 309.800 4.373 1 30 DIEFRO CCCCCCC1=C(C[N+](C)(C)C)C(=O)c2ccccc2C1=O ZINC000261186728 717179449 /nfs/dbraw/zinc/17/94/49/717179449.db2.gz XRCQPZPUSGANKA-UHFFFAOYSA-N 1 0 314.449 4.039 1 30 DIEFRO C=CCn1cc[n+]([C@@H](c2cc3ccccc3o2)c2ccccc2)c1 ZINC000095589796 185382252 /nfs/dbraw/zinc/38/22/52/185382252.db2.gz XJRQUBWDIOGDGR-OAQYLSRUSA-N 1 0 315.396 4.346 1 30 DIEFRO C[S+](C)CC(=O)c1ccc2c(c1)Sc1ccccc1O2 ZINC000005847523 181288974 /nfs/dbraw/zinc/28/89/74/181288974.db2.gz CUVBONDZZDMMCI-UHFFFAOYSA-N 1 0 303.428 4.004 1 30 DIEFRO C[NH+](C)C[C@@]1(Cc2ccccc2)CC/C(=C\c2ccccc2)C1=O ZINC000017198799 182080222 /nfs/dbraw/zinc/08/02/22/182080222.db2.gz WRYDMMMOFPOADF-QDUHJBTASA-N 1 0 319.448 4.224 1 30 DIEFRO CCCCCCCCCCCCC[C@]1(O)C[N+](C)(C)CCO1 ZINC000044182248 717129311 /nfs/dbraw/zinc/12/93/11/717129311.db2.gz OBKKTVOXFZZYPW-LJQANCHMSA-N 1 0 314.534 4.483 1 30 DIEFRO C=C1CC[C@@H]2C[C@H]1[C@@H](C(=O)c1c[nH]c3ccccc13)[NH2+]C2(C)C ZINC000073329882 191304968 /nfs/dbraw/zinc/30/49/68/191304968.db2.gz DVXHKPIVRABJGD-SIIHOXLZSA-N 1 0 308.425 4.074 1 30 DIEFRO N#Cc1ccc2[nH]cc(C3=CC[C@@H]([NH+]4CCCCC4)CC3)c2c1 ZINC000029549857 182569852 /nfs/dbraw/zinc/56/98/52/182569852.db2.gz YHEDKBGNEHMPML-QGZVFWFLSA-N 1 0 305.425 4.461 1 30 DIEFRO Cc1ccc2[nH+]c(C)cc(NN=Cc3cccc(Cl)c3)c2c1 ZINC000064245749 184293084 /nfs/dbraw/zinc/29/30/84/184293084.db2.gz SFENWPWSNUVHRV-JAIQZWGSSA-N 1 0 309.800 4.373 1 30 DIEFRO CCCCCCCCC/C(C)=C/CC/C=C/[C@@H](O)[C@H]([NH3+])CO ZINC000084386035 192428463 /nfs/dbraw/zinc/42/84/63/192428463.db2.gz QCUHPIBMMDIRKL-FVTMXLPHSA-N 1 0 311.510 4.090 1 30 DIEFRO C(#Cc1ccccc1)CC[NH+]1CCC(Cc2ccccc2)CC1 ZINC000003952617 181058840 /nfs/dbraw/zinc/05/88/40/181058840.db2.gz JKHKJUWIHNVFFI-UHFFFAOYSA-N 1 0 303.449 4.383 1 30 DIEFRO CC(C)Cc1ccc([C@@H](C)/C=C2\CC[C@H](C[NH+](C)C)C2=O)cc1 ZINC000005732417 181278681 /nfs/dbraw/zinc/27/86/81/181278681.db2.gz BCFSUZHWHWZODF-OHDYITGYSA-N 1 0 313.485 4.456 1 30 DIEFRO CC(C)Cc1ccc([C@H](C)/C=C2\CC[C@@H](C[NH+](C)C)C2=O)cc1 ZINC000005808287 181285712 /nfs/dbraw/zinc/28/57/12/181285712.db2.gz BCFSUZHWHWZODF-GARHRKRASA-N 1 0 313.485 4.456 1 30 DIEFRO CC(C)C[S@+]1c2ccccc2NC2=C1C(=O)CC(C)(C)C2 ZINC000005834836 181287577 /nfs/dbraw/zinc/28/75/77/181287577.db2.gz JXCUKBUDWUTEPE-OAQYLSRUSA-O 1 0 302.463 4.346 1 30 DIEFRO Cc1cc([C@H](O)c2ccc(Cl)cc2)cc(C)c1/[NH+]=C/N(C)C ZINC000100800564 193804482 /nfs/dbraw/zinc/80/44/82/193804482.db2.gz JDPAJRYDJKNDLP-JLWFYQMASA-N 1 0 316.832 4.260 1 30 DIEFRO O=C1/C(=C/c2ccccc2)CC[C@H]1C[C@@H]1[NH2+]CCc2ccccc21 ZINC000040940349 183149819 /nfs/dbraw/zinc/14/98/19/183149819.db2.gz YYXROAWXBARHDX-LTPRBJCESA-N 1 0 317.432 4.326 1 30 DIEFRO CCCCCCCCCCCCC[C@H](O)C[C@H](O)[C@H](C)[NH3+] ZINC000043196711 183344354 /nfs/dbraw/zinc/34/43/54/183344354.db2.gz CILLLUONWCSDCK-BZSNNMDCSA-N 1 0 301.515 4.147 1 30 DIEFRO N#Cc1ccc2[nH]cc([C@H]3CC[C@H]([NH2+]Cc4ccccc4)C3)c2c1 ZINC000064436416 184296619 /nfs/dbraw/zinc/29/66/19/184296619.db2.gz BQENGMFJJUYDFE-ROUUACIJSA-N 1 0 315.420 4.465 1 30 DIEFRO N#Cc1ccc2[nH]cc([C@@H]3CC[C@H]([NH2+]Cc4ccccc4)C3)c2c1 ZINC000064436420 184296780 /nfs/dbraw/zinc/29/67/80/184296780.db2.gz BQENGMFJJUYDFE-MSOLQXFVSA-N 1 0 315.420 4.465 1 30 DIEFRO Cc1cc([C@@H](O)c2ccc(Cl)cc2)cc(C)c1/[NH+]=C/N(C)C ZINC000100800566 193804433 /nfs/dbraw/zinc/80/44/33/193804433.db2.gz JDPAJRYDJKNDLP-PQFHHTBUSA-N 1 0 316.832 4.260 1 30 DIEFRO C=CCCC[C@@H]1[NH2+]CCc2c3ccc(Br)cc3[nH]c21 ZINC000043068024 183333770 /nfs/dbraw/zinc/33/37/70/183333770.db2.gz UCPVQKIECQFIDV-AWEZNQCLSA-N 1 0 319.246 4.474 1 30 DIEFRO CCCCCCCCCCCCC[C@@H](O)C[C@H](O)[C@H](C)[NH3+] ZINC000059184072 184135023 /nfs/dbraw/zinc/13/50/23/184135023.db2.gz CILLLUONWCSDCK-KSZLIROESA-N 1 0 301.515 4.147 1 30 DIEFRO CCCCCCCCC/C(C)=C/CC/C=C/[C@H](O)[C@H]([NH3+])CO ZINC000084386033 192427812 /nfs/dbraw/zinc/42/78/12/192427812.db2.gz QCUHPIBMMDIRKL-ZUOOWNTHSA-N 1 0 311.510 4.090 1 30 DIEFRO CC[NH+](CC)CCN=C1c2ccccc2[C@@H]2C[C@H]2c2ccccc21 ZINC000027077782 182461584 /nfs/dbraw/zinc/46/15/84/182461584.db2.gz NYUPRJDVOPHFQQ-SFTDATJTSA-N 1 0 318.464 4.450 1 30 DIEFRO O=C1/C(=C/c2ccccc2)CC[C@H]1C[C@H]1[NH2+]CCc2ccccc21 ZINC000040940345 183149833 /nfs/dbraw/zinc/14/98/33/183149833.db2.gz YYXROAWXBARHDX-MCRAOITJSA-N 1 0 317.432 4.326 1 30 DIEFRO CCCC[N+]1(C)CCCC[C@H]1C(=O)Nc1c(C)cccc1C ZINC000034007702 717124085 /nfs/dbraw/zinc/12/40/85/717124085.db2.gz SFSGLKAQIFEAQF-PBVYKCSPSA-O 1 0 303.470 4.041 1 30 DIEFRO CCCCCCCCCCCCC[C@@]1(O)C[N+](C)(C)CCO1 ZINC000044182252 717129183 /nfs/dbraw/zinc/12/91/83/717129183.db2.gz OBKKTVOXFZZYPW-IBGZPJMESA-N 1 0 314.534 4.483 1 30 DIEFRO CCCCCCCCCCCC[C@]1(O)C[N+](C)(C)CCO1 ZINC000043780963 717129361 /nfs/dbraw/zinc/12/93/61/717129361.db2.gz CEUCDWIAJPEORO-GOSISDBHSA-N 1 0 300.507 4.093 1 30 DIEFRO C=CC[N@@H+](Cc1coc(-c2ccccc2F)n1)C1CCCC1 ZINC000072180889 191072534 /nfs/dbraw/zinc/07/25/34/191072534.db2.gz UPSMPUCMIRAYLB-UHFFFAOYSA-N 1 0 300.377 4.411 1 30 DIEFRO C[C@H]1[C@@H]2Cc3ccc(O)cc3[C@@]1(C)CC[N@@H+]2CCCCCC#N ZINC000027555133 182478023 /nfs/dbraw/zinc/47/80/23/182478023.db2.gz FWTRUJOYDODEHD-YSSFQJQWSA-N 1 0 312.457 4.000 1 30 DIEFRO CCCCCCCOc1ccc(CC[C@]([NH3+])(CO)C(C)C)cc1 ZINC000042765255 183305988 /nfs/dbraw/zinc/30/59/88/183305988.db2.gz RLAJSQBDNGNMAD-FQEVSTJZSA-N 1 0 321.505 4.314 1 30 DIEFRO Cc1ccc2c(NN=Cc3cccc(Cl)c3)cc(C)[nH+]c2c1 ZINC000064585931 184300904 /nfs/dbraw/zinc/30/09/04/184300904.db2.gz QOJFMBDROHPEIJ-JAIQZWGSSA-N 1 0 309.800 4.373 1 30 DIEFRO