smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[N@@H+]4CCCC[C@H]4CC)[C@H]3C[C@H]12 ZINC000004028570 210103681 /nfs/dbraw/zinc/10/36/81/210103681.db2.gz BYMRGAVEJANVRN-MWDFQMAHSA-N 1 1 345.527 4.565 50 30 biogenic EJEAMO C[NH2+][C@]1(c2ccccc2Cl)CCC/C(=C/c2ccccc2)C1=O ZINC000034966922 213001993 /nfs/dbraw/zinc/00/19/93/213001993.db2.gz NMIRKZWCHKQRAV-HZMYXVCSSA-N 1 1 325.839 4.591 50 30 EJEAMO C=CCNc1[nH+]cnc2c1c(-c1ccccc1)cn2-c1ccccc1C ZINC000021798011 212249884 /nfs/dbraw/zinc/24/98/84/212249884.db2.gz FOZHDBFTZDVLFL-UHFFFAOYSA-N 1 1 340.430 4.994 50 30 EJEAMO N#CC1(CCC[N@@H+]2CC=C(c3ccccc3Cl)CC2)CCOCC1 ZINC000252482723 564119208 /nfs/dbraw/zinc/11/92/08/564119208.db2.gz DMKRPKABIVJMLT-UHFFFAOYSA-N 1 1 344.886 4.530 50 30 EJEAMO CN(C)c1ccc(N=C2C=CC(=[NH+]c3ccc(N(C)C)cc3)C=C2)cc1 ZINC000004624149 210234102 /nfs/dbraw/zinc/23/41/02/210234102.db2.gz UMHUKMDUAKPMRT-UHFFFAOYSA-N 1 1 344.462 4.790 50 30 EJEAMO C[C@H]1C[N@H+](Cc2ccccc2C(C)(C)C#N)C[C@@H](c2ccsc2)O1 ZINC000225432637 201034779 /nfs/dbraw/zinc/03/47/79/201034779.db2.gz CGHGFJUXKTXRFT-KXBFYZLASA-N 1 1 340.492 4.511 50 30 EJEAMO C[C@H]1C[N@@H+](Cc2ccccc2C(C)(C)C#N)C[C@@H](c2ccsc2)O1 ZINC000225432637 201034782 /nfs/dbraw/zinc/03/47/82/201034782.db2.gz CGHGFJUXKTXRFT-KXBFYZLASA-N 1 1 340.492 4.511 50 30 EJEAMO COc1ccc([C@H]2CCCCC[N@H+]2Cc2cc(C#N)ccc2F)cc1 ZINC000022516432 212303372 /nfs/dbraw/zinc/30/33/72/212303372.db2.gz OYOPOQUEHCSFQU-OAQYLSRUSA-N 1 1 338.426 4.823 50 30 EJEAMO COc1ccc([C@@H]2CCCCC[N@H+]2Cc2cc(C#N)ccc2F)cc1 ZINC000022516427 212302960 /nfs/dbraw/zinc/30/29/60/212302960.db2.gz OYOPOQUEHCSFQU-NRFANRHFSA-N 1 1 338.426 4.823 50 30 EJEAMO N#Cc1ccccc1-c1ccc(C[N@H+]2CCCC[C@@H]2c2cccnc2)o1 ZINC000215795836 241147171 /nfs/dbraw/zinc/14/71/71/241147171.db2.gz BMGNAMFSYOCANY-OAQYLSRUSA-N 1 1 343.430 4.940 50 30 EJEAMO C=CCOc1c(Cl)cc(C[N@@H+](C)[C@@H](C)c2cccnc2)cc1OC ZINC000055074022 258014609 /nfs/dbraw/zinc/01/46/09/258014609.db2.gz YZEPOMHMGJWRNJ-AWEZNQCLSA-N 1 1 346.858 4.501 50 30 EJEAMO C[NH2+][C@@]1(c2ccccc2Cl)CCC/C(=C\c2cccs2)C1=O ZINC000034781213 563919660 /nfs/dbraw/zinc/91/96/60/563919660.db2.gz KQBLYDZKTIEVTF-QFQMRYFISA-N 1 1 331.868 4.653 50 30 EJEAMO C=CC[C@@]1(O)[C@H](C)[C@H](c2ccccc2)[N@H+](C)[C@@H](c2ccccc2)[C@@H]1C ZINC000239338946 564088088 /nfs/dbraw/zinc/08/80/88/564088088.db2.gz LLVHGGXMXPNCGC-NQDIBGKZSA-N 1 1 335.491 4.994 50 30 EJEAMO C=CCC[C@@H](O)C[N@@H+](Cc1ccc(F)cc1)Cc1ccc(C)cc1C ZINC000036099007 564096001 /nfs/dbraw/zinc/09/60/01/564096001.db2.gz YYZDSJJJGKQNBG-JOCHJYFZSA-N 1 1 341.470 4.772 50 30 EJEAMO N#Cc1ccccc1-c1ccc(C[N@H+]2CCC[C@@H]2c2ccccn2)o1 ZINC000072171436 216062554 /nfs/dbraw/zinc/06/25/54/216062554.db2.gz ONCRFRPEZNYAOU-HXUWFJFHSA-N 1 1 329.403 4.550 50 30 EJEAMO N#Cc1ccccc1-c1ccc(C[N@@H+]2CCC[C@@H](C(F)(F)F)C2)cc1 ZINC000014855774 564025001 /nfs/dbraw/zinc/02/50/01/564025001.db2.gz HXTMUXPUZGDDIW-GOSISDBHSA-N 1 1 344.380 5.000 50 30 EJEAMO C=CC[C@@]1(O)[C@H](C)[C@H](c2ccccc2)[N@H+](C)[C@H](c2ccccc2)[C@@H]1C ZINC000239338948 564088092 /nfs/dbraw/zinc/08/80/92/564088092.db2.gz LLVHGGXMXPNCGC-XZAVUURCSA-N 1 1 335.491 4.994 50 30 EJEAMO C=CCNc1[nH+]cnc2c1c(-c1ccccc1)cn2-c1ccc(C)cc1 ZINC000002974775 564153900 /nfs/dbraw/zinc/15/39/00/564153900.db2.gz AUTKBUMHLCNNND-UHFFFAOYSA-N 1 1 340.430 4.994 50 30 EJEAMO C[N@H+](Cc1cc(C#N)ccc1F)C(c1ccccc1)c1ccccc1 ZINC000022515031 212303637 /nfs/dbraw/zinc/30/36/37/212303637.db2.gz UTWJTYBJAVNYGX-UHFFFAOYSA-N 1 1 330.406 4.919 50 30 EJEAMO C[N@@H+](Cc1cc(C#N)ccc1F)C(c1ccccc1)c1ccccc1 ZINC000022515031 212303640 /nfs/dbraw/zinc/30/36/40/212303640.db2.gz UTWJTYBJAVNYGX-UHFFFAOYSA-N 1 1 330.406 4.919 50 30 EJEAMO CCCCN(CC)c1ccc([N+](=O)[O-])cc1C=[NH+]Nc1ccccc1 ZINC000004180449 520484278 /nfs/dbraw/zinc/48/42/78/520484278.db2.gz OVTKLNPOFRREPU-HMMYKYKNSA-N 1 1 340.427 4.667 50 30 EJEAMO CCC(C)(C)[N@@H+](CCC#N)Cc1ccc(OCc2ccccn2)cc1 ZINC000097164335 563968475 /nfs/dbraw/zinc/96/84/75/563968475.db2.gz GVBOJVCLQJIADL-UHFFFAOYSA-N 1 1 337.467 4.565 50 30 EJEAMO Cn1cccc1[C@H]1CCC[N@H+]1Cc1ccc(-c2ccccc2C#N)cc1 ZINC000014198606 563983417 /nfs/dbraw/zinc/98/34/17/563983417.db2.gz ARRRGEDQKDXFEV-HSZRJFAPSA-N 1 1 341.458 4.901 50 30 EJEAMO C[C@@H]1c2cccn2CC[N@@H+]1Cc1ccc(-c2ccccc2C#N)cc1 ZINC000014198608 563983434 /nfs/dbraw/zinc/98/34/34/563983434.db2.gz VGYOGKUDHINEII-QGZVFWFLSA-N 1 1 327.431 4.604 50 30 EJEAMO C[C@H]1CCCC[C@@H]1NC(=O)C[N@H+](C)Cc1ccc(C(F)(F)F)cc1 ZINC000082077136 564056115 /nfs/dbraw/zinc/05/61/15/564056115.db2.gz RUHXGWLESZDFTQ-BBRMVZONSA-N 1 1 342.405 4.672 50 30 EJEAMO C[C@H]1CCCC[C@@H]1NC(=O)C[N@@H+](C)Cc1ccc(C(F)(F)F)cc1 ZINC000082077136 564056116 /nfs/dbraw/zinc/05/61/16/564056116.db2.gz RUHXGWLESZDFTQ-BBRMVZONSA-N 1 1 342.405 4.672 50 30 EJEAMO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[N@@H+]4CCCC[C@H]4CC)[C@H]3C[C@@H]12 ZINC000252693312 564124949 /nfs/dbraw/zinc/12/49/49/564124949.db2.gz BYMRGAVEJANVRN-CFBOQIOASA-N 1 1 345.527 4.565 50 30 biogenic EJEAMO C[N@@H+](Cc1ccc(C#N)cc1)[C@H](c1ccccc1)c1ccc(F)cc1 ZINC000057758756 564155721 /nfs/dbraw/zinc/15/57/21/564155721.db2.gz PZUCOWFPNCFPKU-JOCHJYFZSA-N 1 1 330.406 4.919 50 30 EJEAMO N#CCCCOc1cccc(C[NH2+][C@H](c2ccco2)c2ccccc2)c1 ZINC000069452988 564169604 /nfs/dbraw/zinc/16/96/04/564169604.db2.gz AOSFXUWKXIOTPS-QFIPXVFZSA-N 1 1 346.430 4.841 50 30 EJEAMO CCN(CC)c1ccc(C=[NH+]Nc2ccc(Br)cc2)cc1 ZINC000004017910 210102080 /nfs/dbraw/zinc/10/20/80/210102080.db2.gz UPDMQIDDGBRUQE-CPNJWEJPSA-N 1 1 346.272 4.741 50 30 EJEAMO C=CC[C@H]1C=C(C)C[C@H](CC=C)[N@@H+]1Cc1nc(Cc2ccccc2)no1 ZINC000023541179 212382004 /nfs/dbraw/zinc/38/20/04/212382004.db2.gz WTEZXYOFECJEEB-PMACEKPBSA-N 1 1 349.478 4.702 50 30 EJEAMO Cn1cccc1[C@@H]1CCC[N@H+]1Cc1ccc(-c2ccccc2C#N)cc1 ZINC000014198605 211709155 /nfs/dbraw/zinc/70/91/55/211709155.db2.gz ARRRGEDQKDXFEV-QHCPKHFHSA-N 1 1 341.458 4.901 50 30 EJEAMO C[C@H](C/[NH+]=C\c1ccccc1)C(O)(c1ccccc1)c1ccccc1 ZINC000003622743 526196086 /nfs/dbraw/zinc/19/60/86/526196086.db2.gz BIWHCRMFAZGNGA-VZMLSGIISA-N 1 1 329.443 4.678 50 30 EJEAMO C[NH2+][C@@]1(c2ccccc2Cl)CCC/C(=C/c2ccccc2)C1=O ZINC000034966923 213001957 /nfs/dbraw/zinc/00/19/57/213001957.db2.gz NMIRKZWCHKQRAV-FZWACIFYSA-N 1 1 325.839 4.591 50 30 EJEAMO C=CC[N@@H+](Cc1cccs1)Cc1c(O)ccc2ccc(OC)cc21 ZINC000012979405 258017580 /nfs/dbraw/zinc/01/75/80/258017580.db2.gz JPEXVZLHEXNHQY-UHFFFAOYSA-N 1 1 339.460 4.804 50 30 EJEAMO CC(C)Oc1ccc(/C=[NH+]/CC2(c3ccccc3)CCOCC2)cc1 ZINC000000209044 519778220 /nfs/dbraw/zinc/77/82/20/519778220.db2.gz BQQRMHWZERFUFQ-XQNSMLJCSA-N 1 1 337.463 4.641 50 30 EJEAMO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[N@@H+]4CCCC[C@@H]4CC)[C@H]3C[C@@H]12 ZINC000217395257 534452959 /nfs/dbraw/zinc/45/29/59/534452959.db2.gz BYMRGAVEJANVRN-DJIXWYQQSA-N 1 1 345.527 4.565 50 30 biogenic EJEAMO COc1ccc(C(=[NH+]Cc2ccccc2)c2ccc(OC)cc2)cc1 ZINC000000501249 563339083 /nfs/dbraw/zinc/33/90/83/563339083.db2.gz IZZONQFQTGCWNC-UHFFFAOYSA-N 1 1 331.415 4.741 50 30 EJEAMO C[C@@H]1CCCC[N@H+]1Cc1ccccc1CNc1cccc(F)c1C#N ZINC000071954908 563854324 /nfs/dbraw/zinc/85/43/24/563854324.db2.gz QFECTACDIVKBPP-MRXNPFEDSA-N 1 1 337.442 4.684 50 30 EJEAMO C[C@H]1CCCC[N@H+]1Cc1ccccc1CNc1cccc(F)c1C#N ZINC000071954909 563854419 /nfs/dbraw/zinc/85/44/19/563854419.db2.gz QFECTACDIVKBPP-INIZCTEOSA-N 1 1 337.442 4.684 50 30 EJEAMO C[N@@H+](Cc1ccc(-c2ccccc2C#N)cc1)Cc1cccc(F)c1 ZINC000012912468 564077941 /nfs/dbraw/zinc/07/79/41/564077941.db2.gz UMYUUJBGOFJWHW-UHFFFAOYSA-N 1 1 330.406 4.996 50 30 EJEAMO C[C@@H]([NH2+][C@@H](CCC#N)c1ccccc1)c1ccc(Br)o1 ZINC000193039250 564116593 /nfs/dbraw/zinc/11/65/93/564116593.db2.gz JOJHIISJKFCYPU-OCCSQVGLSA-N 1 1 333.229 4.738 50 30 EJEAMO C=CCNc1[nH+]cnc2c1c(-c1ccccc1)cn2-c1cccc(C)c1 ZINC000002974705 564153930 /nfs/dbraw/zinc/15/39/30/564153930.db2.gz OHFXGWKZOCRYNQ-UHFFFAOYSA-N 1 1 340.430 4.994 50 30 EJEAMO C=CC[N@H+](Cc1cccn1Cc1ccc(F)cc1)Cc1ccccc1 ZINC000035841000 213050694 /nfs/dbraw/zinc/05/06/94/213050694.db2.gz ROFCGXKESDVVLQ-UHFFFAOYSA-N 1 1 334.438 4.864 50 30 EJEAMO N#Cc1ccccc1-c1ccc(C[N@H+]2CCC[C@H]2c2ccccn2)o1 ZINC000072171437 216062798 /nfs/dbraw/zinc/06/27/98/216062798.db2.gz ONCRFRPEZNYAOU-FQEVSTJZSA-N 1 1 329.403 4.550 50 30 EJEAMO Cc1cccc(N2CCC/C2=[NH+]\c2cc(N(C)C)nc3ccccc32)c1 ZINC000004955415 210338916 /nfs/dbraw/zinc/33/89/16/210338916.db2.gz LRSYMZLYGIXHBD-DARPEHSRSA-N 1 1 344.462 4.940 50 30 EJEAMO C=CCOc1c(Cl)cc(C[N@@H+](C)[C@H](C)c2cccnc2)cc1OC ZINC000055074023 258014736 /nfs/dbraw/zinc/01/47/36/258014736.db2.gz YZEPOMHMGJWRNJ-CQSZACIVSA-N 1 1 346.858 4.501 50 30 EJEAMO N#Cc1ccccc1-c1ccc(C[N@@H+]2CCC[C@H](C(F)(F)F)C2)cc1 ZINC000014855776 564025034 /nfs/dbraw/zinc/02/50/34/564025034.db2.gz HXTMUXPUZGDDIW-SFHVURJKSA-N 1 1 344.380 5.000 50 30 EJEAMO N#Cc1ccccc1C[N@@H+]1CCc2sccc2[C@H]1c1ccccc1 ZINC000015033920 564052861 /nfs/dbraw/zinc/05/28/61/564052861.db2.gz SEBVBMHBLSDEAM-OAQYLSRUSA-N 1 1 330.456 4.767 50 30 EJEAMO N#Cc1ccccc1C[N@H+]1CCc2sccc2[C@H]1c1ccccc1 ZINC000015033920 564052862 /nfs/dbraw/zinc/05/28/62/564052862.db2.gz SEBVBMHBLSDEAM-OAQYLSRUSA-N 1 1 330.456 4.767 50 30 EJEAMO C[C@H]1CCCC[C@H]1NC(=O)C[N@H+](C)Cc1ccc(C(F)(F)F)cc1 ZINC000082077141 564056130 /nfs/dbraw/zinc/05/61/30/564056130.db2.gz RUHXGWLESZDFTQ-XJKSGUPXSA-N 1 1 342.405 4.672 50 30 EJEAMO C[C@H]1CCCC[C@H]1NC(=O)C[N@@H+](C)Cc1ccc(C(F)(F)F)cc1 ZINC000082077141 564056131 /nfs/dbraw/zinc/05/61/31/564056131.db2.gz RUHXGWLESZDFTQ-XJKSGUPXSA-N 1 1 342.405 4.672 50 30 EJEAMO N#Cc1ccnc(Oc2ccc(Cl)c(C[NH+]3CCCC3)c2Cl)c1 ZINC000067886283 215242315 /nfs/dbraw/zinc/24/23/15/215242315.db2.gz IEPVCMKOBIMOTH-UHFFFAOYSA-N 1 1 348.233 4.648 50 30 EJEAMO C#CC[N@H+](Cc1nc(-c2cccc(F)c2F)oc1C)C1CCCCC1 ZINC000020515698 518263357 /nfs/dbraw/zinc/26/33/57/518263357.db2.gz VEFVZPMYNSFONC-UHFFFAOYSA-N 1 1 344.405 4.696 50 30 EJEAMO C[N@H+](Cc1cn2ccccc2c1C#N)Cc1ccc2ccccc2c1 ZINC000071890987 563426230 /nfs/dbraw/zinc/42/62/30/563426230.db2.gz LCQUGPHVRPGOHU-UHFFFAOYSA-N 1 1 325.415 4.596 50 30 EJEAMO C[N@@H+](Cc1cn2ccccc2c1C#N)Cc1ccc2ccccc2c1 ZINC000071890987 563426234 /nfs/dbraw/zinc/42/62/34/563426234.db2.gz LCQUGPHVRPGOHU-UHFFFAOYSA-N 1 1 325.415 4.596 50 30 EJEAMO CCc1ccc([C@@H]2CCCCC[N@H+]2CCCC2(C#N)CCOCC2)o1 ZINC000225627178 564048627 /nfs/dbraw/zinc/04/86/27/564048627.db2.gz YPWTXVICAOWJPW-IBGZPJMESA-N 1 1 344.499 4.860 50 30 EJEAMO CC(C)[C@H](c1ccc(F)cc1)[N@@H+](C)CCCC1(C#N)CCOCC1 ZINC000241720893 564052090 /nfs/dbraw/zinc/05/20/90/564052090.db2.gz QTEFNPORNMJOEQ-LJQANCHMSA-N 1 1 332.463 4.555 50 30 EJEAMO C=C(C)C[N@H+](C)Cc1ccc(C(=O)Nc2ccccc2Cl)cc1 ZINC000065462799 564066831 /nfs/dbraw/zinc/06/68/31/564066831.db2.gz PWSCZBBRMVRGNK-UHFFFAOYSA-N 1 1 328.843 4.600 50 30 EJEAMO CCCCCCCCCCCCCCCC[N@@H+](C)C[C@H](O)CO ZINC000097972973 219065739 /nfs/dbraw/zinc/06/57/39/219065739.db2.gz JKPQDSQLUQYLPQ-FQEVSTJZSA-N 1 1 329.569 4.753 50 30 EJEAMO C[C@H]([NH2+]Cc1nc2cc(C(F)(F)F)ccc2o1)c1ccc(C#N)cc1 ZINC000242302317 243018296 /nfs/dbraw/zinc/01/82/96/243018296.db2.gz YRKKKKPOVVHOQV-NSHDSACASA-N 1 1 345.324 4.569 50 30 EJEAMO C[C@@H]([NH2+]Cc1nc2cc(C(F)(F)F)ccc2o1)c1ccc(C#N)cc1 ZINC000242302316 243017099 /nfs/dbraw/zinc/01/70/99/243017099.db2.gz YRKKKKPOVVHOQV-LLVKDONJSA-N 1 1 345.324 4.569 50 30 EJEAMO C=CCC[C@H](O)C[N@@H+](Cc1ccc(F)cc1)Cc1cc(C)ccc1C ZINC000036103976 518726592 /nfs/dbraw/zinc/72/65/92/518726592.db2.gz FYBBEDSQYHPCAM-QFIPXVFZSA-N 1 1 341.470 4.772 50 30 EJEAMO C=CCc1ccc(OCCCC[N@@H+]2C[C@H](C)C[C@H](C)C2)c(OC)c1 ZINC000004914127 519135699 /nfs/dbraw/zinc/13/56/99/519135699.db2.gz ZRNCPTILWBFYFU-HDICACEKSA-N 1 1 331.500 4.561 50 30 EJEAMO C[C@@H]1CCCC[N@H+]1Cc1ccccc1CNc1ccc(C#N)cc1F ZINC000072073047 216003056 /nfs/dbraw/zinc/00/30/56/216003056.db2.gz NOVPQPXLTQFZHM-MRXNPFEDSA-N 1 1 337.442 4.684 50 30 EJEAMO N#Cc1ccccc1-c1ccc(C[N@H+]2CCCC[C@H]2c2cccnc2)o1 ZINC000215795886 241148798 /nfs/dbraw/zinc/14/87/98/241148798.db2.gz BMGNAMFSYOCANY-NRFANRHFSA-N 1 1 343.430 4.940 50 30 EJEAMO C[C@H]1CCC[N@H+]1CCc1cc2cc(-c3ccc(C#N)cc3)ccc2o1 ZINC000013589385 563367413 /nfs/dbraw/zinc/36/74/13/563367413.db2.gz KFHYZKCRXNRKRC-INIZCTEOSA-N 1 1 330.431 4.998 50 30 EJEAMO C[NH2+][C@]1(c2ccccc2Cl)CCC/C(=C\c2ccccc2)C1=O ZINC000012504589 563661867 /nfs/dbraw/zinc/66/18/67/563661867.db2.gz NMIRKZWCHKQRAV-VISDOYDDSA-N 1 1 325.839 4.591 50 30 EJEAMO C[C@@H]1C[N@H+](Cc2ccccc2C(C)(C)C#N)C[C@H](c2ccsc2)O1 ZINC000135288211 563997046 /nfs/dbraw/zinc/99/70/46/563997046.db2.gz CGHGFJUXKTXRFT-DNVCBOLYSA-N 1 1 340.492 4.511 50 30 EJEAMO C[C@@H]1C[N@@H+](Cc2ccccc2C(C)(C)C#N)C[C@H](c2ccsc2)O1 ZINC000135288211 563997047 /nfs/dbraw/zinc/99/70/47/563997047.db2.gz CGHGFJUXKTXRFT-DNVCBOLYSA-N 1 1 340.492 4.511 50 30 EJEAMO CCc1ccc([C@H]2CCCCC[N@H+]2CCCC2(C#N)CCOCC2)o1 ZINC000225627205 564048629 /nfs/dbraw/zinc/04/86/29/564048629.db2.gz YPWTXVICAOWJPW-LJQANCHMSA-N 1 1 344.499 4.860 50 30 EJEAMO N#Cc1ccc(C[N@H+]2CCC[C@H]2Cc2ccccc2Cl)c(F)c1 ZINC000084502446 564068322 /nfs/dbraw/zinc/06/83/22/564068322.db2.gz QXIYZPUXBGTLMV-KRWDZBQOSA-N 1 1 328.818 4.558 50 30 EJEAMO C=CCC[C@H](O)C[N@@H+](Cc1ccc(F)cc1)Cc1ccc(C)cc1C ZINC000036099009 564095970 /nfs/dbraw/zinc/09/59/70/564095970.db2.gz YYZDSJJJGKQNBG-QFIPXVFZSA-N 1 1 341.470 4.772 50 30 EJEAMO CCc1[nH+]c2c(c3[nH]c4ccccc4c31)C(=NN(C)C)CC(C)(C)C2 ZINC000012657461 564135435 /nfs/dbraw/zinc/13/54/35/564135435.db2.gz NJJWWNAZERCYSC-JJIBRWJFSA-N 1 1 334.467 4.517 50 30 biogenic EJEAMO O=C(C[NH+]1CCCCCC1)Nc1nc(-c2ccc(Cl)cc2)cs1 ZINC000050099988 214045636 /nfs/dbraw/zinc/04/56/36/214045636.db2.gz KNFOCHKGZLFBNX-UHFFFAOYSA-N 1 1 349.887 4.928 50 30 EJEAMO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[N@@H+]4CCCC[C@@H]4CC)[C@H]3C[C@H]12 ZINC000004028571 210103387 /nfs/dbraw/zinc/10/33/87/210103387.db2.gz BYMRGAVEJANVRN-ZJGVECAJSA-N 1 1 345.527 4.565 50 30 biogenic EJEAMO C=CC[N@@H+](Cc1ccc([C@H]2CCCO2)s1)Cc1cccc(OC)c1 ZINC000055036867 258015118 /nfs/dbraw/zinc/01/51/18/258015118.db2.gz WEPPLMMQKYKNLO-LJQANCHMSA-N 1 1 343.492 4.796 50 30 EJEAMO CN(C)c1ccc(C=[NH+]NC(=Nc2ccccc2)c2ccccc2)cc1 ZINC000006180639 563560410 /nfs/dbraw/zinc/56/04/10/563560410.db2.gz BXKFDIORNNUMHY-HAVVHWLPSA-N 1 1 342.446 4.645 50 30 EJEAMO N#Cc1ccccc1C[N@@H+]1CCc2sccc2[C@@H]1c1ccccc1 ZINC000015033917 564052844 /nfs/dbraw/zinc/05/28/44/564052844.db2.gz SEBVBMHBLSDEAM-NRFANRHFSA-N 1 1 330.456 4.767 50 30 EJEAMO N#Cc1ccccc1C[N@H+]1CCc2sccc2[C@@H]1c1ccccc1 ZINC000015033917 564052845 /nfs/dbraw/zinc/05/28/45/564052845.db2.gz SEBVBMHBLSDEAM-NRFANRHFSA-N 1 1 330.456 4.767 50 30 EJEAMO C[N@@H+](Cc1ccc(C#N)cc1)[C@@H](c1ccccc1)c1ccc(F)cc1 ZINC000057758752 564155730 /nfs/dbraw/zinc/15/57/30/564155730.db2.gz PZUCOWFPNCFPKU-QFIPXVFZSA-N 1 1 330.406 4.919 50 30 EJEAMO C[N@@H+](Cc1ccc(C#N)cc1)Cc1c2c(ccc1O)oc1c2CCCC1 ZINC000070038331 564173488 /nfs/dbraw/zinc/17/34/88/564173488.db2.gz PMTWTEZIKFKZMI-UHFFFAOYSA-N 1 1 346.430 4.521 50 30 EJEAMO C[C@@H]1CCC[N@H+]1CCc1cc2cc(-c3ccc(C#N)cc3)ccc2o1 ZINC000003818809 210076508 /nfs/dbraw/zinc/07/65/08/210076508.db2.gz KFHYZKCRXNRKRC-MRXNPFEDSA-N 1 1 330.431 4.998 50 30 investigational EJEAMO C[C@@H](C/[NH+]=C\c1ccccc1)C(O)(c1ccccc1)c1ccccc1 ZINC000003622740 210067920 /nfs/dbraw/zinc/06/79/20/210067920.db2.gz BIWHCRMFAZGNGA-NWUSPQHDSA-N 1 1 329.443 4.678 50 30 EJEAMO C=CCC[C@@H](O)C[N@H+](Cc1ccc(C)s1)Cc1ccc(F)cc1 ZINC000036101557 518717682 /nfs/dbraw/zinc/71/76/82/518717682.db2.gz HZHZORYZBDBZFS-GOSISDBHSA-N 1 1 333.472 4.525 50 30 EJEAMO C=CCC[C@@H](O)C[N@@H+](Cc1ccc(F)cc1)Cc1cc(C)ccc1C ZINC000036103975 518718209 /nfs/dbraw/zinc/71/82/09/518718209.db2.gz FYBBEDSQYHPCAM-JOCHJYFZSA-N 1 1 341.470 4.772 50 30 EJEAMO C=CCC[C@H](O)C[N@H+](Cc1ccc(C)s1)Cc1ccc(F)cc1 ZINC000036101559 518726491 /nfs/dbraw/zinc/72/64/91/518726491.db2.gz HZHZORYZBDBZFS-SFHVURJKSA-N 1 1 333.472 4.525 50 30 EJEAMO C[C@H]1C[N@H+](Cc2ccccc2C(C)(C)C#N)C[C@H](c2ccsc2)O1 ZINC000135288231 563997056 /nfs/dbraw/zinc/99/70/56/563997056.db2.gz CGHGFJUXKTXRFT-HNAYVOBHSA-N 1 1 340.492 4.511 50 30 EJEAMO C[C@H]1C[N@@H+](Cc2ccccc2C(C)(C)C#N)C[C@H](c2ccsc2)O1 ZINC000135288231 563997057 /nfs/dbraw/zinc/99/70/57/563997057.db2.gz CGHGFJUXKTXRFT-HNAYVOBHSA-N 1 1 340.492 4.511 50 30 EJEAMO C[C@@H]1CCCC[C@H]1NC(=O)C[N@H+](C)Cc1ccc(C(F)(F)F)cc1 ZINC000082077138 564056118 /nfs/dbraw/zinc/05/61/18/564056118.db2.gz RUHXGWLESZDFTQ-CZUORRHYSA-N 1 1 342.405 4.672 50 30 EJEAMO C[C@@H]1CCCC[C@H]1NC(=O)C[N@@H+](C)Cc1ccc(C(F)(F)F)cc1 ZINC000082077138 564056119 /nfs/dbraw/zinc/05/61/19/564056119.db2.gz RUHXGWLESZDFTQ-CZUORRHYSA-N 1 1 342.405 4.672 50 30 EJEAMO C=CCC1(CC=C)CCCC[N@H+]1Cc1nc(-c2cccs2)no1 ZINC000012429706 211377341 /nfs/dbraw/zinc/37/73/41/211377341.db2.gz GFLLVGLTCQGRGV-UHFFFAOYSA-N 1 1 329.469 4.675 50 30 EJEAMO C[N@@H+](CC#CC[C@](O)(c1ccccc1)C1CCCC1)Cc1ccccc1 ZINC000057234729 522416094 /nfs/dbraw/zinc/41/60/94/522416094.db2.gz RZLCKHJLSZXITQ-DEOSSOPVSA-N 1 1 347.502 4.590 50 30 EJEAMO N#CCCCOc1cccc(C[NH2+][C@@H](c2ccco2)c2ccccc2)c1 ZINC000069452989 526446038 /nfs/dbraw/zinc/44/60/38/526446038.db2.gz AOSFXUWKXIOTPS-JOCHJYFZSA-N 1 1 346.430 4.841 50 30 EJEAMO N#Cc1ccccc1-c1ccc(C[N@H+]2CCc3sccc3C2)cc1 ZINC000014856217 564024986 /nfs/dbraw/zinc/02/49/86/564024986.db2.gz VNRWELKFKYKGQO-UHFFFAOYSA-N 1 1 330.456 4.845 50 30 EJEAMO CC(C)[C@@H](c1ccc(F)cc1)[N@@H+](C)CCCC1(C#N)CCOCC1 ZINC000241720892 564052102 /nfs/dbraw/zinc/05/21/02/564052102.db2.gz QTEFNPORNMJOEQ-IBGZPJMESA-N 1 1 332.463 4.555 50 30 EJEAMO C[C@@H]1CCCC[C@@H]1NC(=O)C[N@H+](C)Cc1ccc(C(F)(F)F)cc1 ZINC000082077134 564056124 /nfs/dbraw/zinc/05/61/24/564056124.db2.gz RUHXGWLESZDFTQ-CJNGLKHVSA-N 1 1 342.405 4.672 50 30 EJEAMO C[C@@H]1CCCC[C@@H]1NC(=O)C[N@@H+](C)Cc1ccc(C(F)(F)F)cc1 ZINC000082077134 564056125 /nfs/dbraw/zinc/05/61/25/564056125.db2.gz RUHXGWLESZDFTQ-CJNGLKHVSA-N 1 1 342.405 4.672 50 30 EJEAMO C=CC[C@@]1(O)[C@H](C)[C@H](c2ccccc2)[N@@H+](C)[C@H](c2ccccc2)[C@H]1C ZINC000239338947 564088090 /nfs/dbraw/zinc/08/80/90/564088090.db2.gz LLVHGGXMXPNCGC-UDMCKFQASA-N 1 1 335.491 4.994 50 30 EJEAMO Cc1ccc(C[NH+]2CCN(N=Cc3ccc(C(C)C)cc3)CC2)c(C)c1 ZINC000245238014 564168814 /nfs/dbraw/zinc/16/88/14/564168814.db2.gz CLQQIGYZOREXAP-UHFFFAOYSA-N 1 1 349.522 4.579 50 30 EJEAMO C[C@H](C/[NH+]=C/c1ccccc1)C(O)(c1ccccc1)c1ccccc1 ZINC000100091769 219090613 /nfs/dbraw/zinc/09/06/13/219090613.db2.gz BIWHCRMFAZGNGA-CBTVAOKPSA-N 1 1 329.443 4.678 50 30 EJEAMO C[C@@H](C/[NH+]=C/c1ccccc1)C(O)(c1ccccc1)c1ccccc1 ZINC000100091765 219090689 /nfs/dbraw/zinc/09/06/89/219090689.db2.gz BIWHCRMFAZGNGA-YJZSVRAESA-N 1 1 329.443 4.678 50 30 EJEAMO C[C@H]1CCCC[N@H+]1Cc1ccccc1CNc1ccc(C#N)cc1F ZINC000072073048 216003500 /nfs/dbraw/zinc/00/35/00/216003500.db2.gz NOVPQPXLTQFZHM-INIZCTEOSA-N 1 1 337.442 4.684 50 30 EJEAMO C[C@@H]1C[N@H+](Cc2ccccc2C(C)(C)C#N)C[C@@H](c2ccsc2)O1 ZINC000225432593 201034180 /nfs/dbraw/zinc/03/41/80/201034180.db2.gz CGHGFJUXKTXRFT-BEFAXECRSA-N 1 1 340.492 4.511 50 30 EJEAMO C[C@@H]1C[N@@H+](Cc2ccccc2C(C)(C)C#N)C[C@@H](c2ccsc2)O1 ZINC000225432593 201034184 /nfs/dbraw/zinc/03/41/84/201034184.db2.gz CGHGFJUXKTXRFT-BEFAXECRSA-N 1 1 340.492 4.511 50 30 EJEAMO C[N@@H+](CC(=O)NC1(C#N)CCCC1)C(c1ccccc1)c1ccccc1 ZINC000023752534 212395191 /nfs/dbraw/zinc/39/51/91/212395191.db2.gz FDKFTPTXKXUKIP-UHFFFAOYSA-N 1 1 347.462 4.501 50 30 EJEAMO C[N@H+](CC(=O)NC1(C#N)CCCC1)C(c1ccccc1)c1ccccc1 ZINC000023752534 212395186 /nfs/dbraw/zinc/39/51/86/212395186.db2.gz FDKFTPTXKXUKIP-UHFFFAOYSA-N 1 1 347.462 4.501 50 30 EJEAMO C[NH2+][C@@]1(c2ccccc2Cl)CCC/C(=C\c2ccccc2)C1=O ZINC000012504588 211395168 /nfs/dbraw/zinc/39/51/68/211395168.db2.gz NMIRKZWCHKQRAV-KETLNSEPSA-N 1 1 325.839 4.591 50 30 EJEAMO C[C@H]1c2cccn2CC[N@@H+]1Cc1ccc(-c2ccccc2C#N)cc1 ZINC000014198607 563983441 /nfs/dbraw/zinc/98/34/41/563983441.db2.gz VGYOGKUDHINEII-KRWDZBQOSA-N 1 1 327.431 4.604 50 30 EJEAMO C/[NH+]=C(/c1cccc(C(F)(F)F)c1)N(C)c1ccc(Cl)cc1 ZINC000004049980 564061693 /nfs/dbraw/zinc/06/16/93/564061693.db2.gz BBAJSENQTJYXFC-QNGOZBTKSA-N 1 1 326.749 4.872 50 30 EJEAMO C[C@H]([NH2+][C@@H](CCC#N)c1ccccc1)c1ccc(Br)o1 ZINC000193039231 564116590 /nfs/dbraw/zinc/11/65/90/564116590.db2.gz JOJHIISJKFCYPU-JSGCOSHPSA-N 1 1 333.229 4.738 50 30 EJEAMO C[C@@H]([NH2+][C@H](CCC#N)c1ccccc1)c1ccc(Br)o1 ZINC000193039273 564116615 /nfs/dbraw/zinc/11/66/15/564116615.db2.gz JOJHIISJKFCYPU-TZMCWYRMSA-N 1 1 333.229 4.738 50 30 EJEAMO CCCCc1c(C)c(C#N)c2nc3ccccc3n2c1-n1cc[nH+]c1C ZINC000004115359 210124099 /nfs/dbraw/zinc/12/40/99/210124099.db2.gz TUZMITSVVBBBNT-UHFFFAOYSA-N 1 1 343.434 4.504 50 30 EJEAMO N#Cc1cccnc1Oc1ccc(Cl)c(C[NH+]2CCCC2)c1Cl ZINC000067756742 215205119 /nfs/dbraw/zinc/20/51/19/215205119.db2.gz FTZOGKRFUHXKBG-UHFFFAOYSA-N 1 1 348.233 4.648 50 30 EJEAMO C[N@@H+](Cc1ccccc1NC(=O)c1cccc(C#N)c1)C1CCCCC1 ZINC000024976541 564036877 /nfs/dbraw/zinc/03/68/77/564036877.db2.gz BNWBWDZYXVTUDG-UHFFFAOYSA-N 1 1 347.462 4.575 50 30 EJEAMO C[C@H]([NH2+][C@H](CCC#N)c1ccccc1)c1ccc(Br)o1 ZINC000193039262 564116613 /nfs/dbraw/zinc/11/66/13/564116613.db2.gz JOJHIISJKFCYPU-GXTWGEPZSA-N 1 1 333.229 4.738 50 30 EJEAMO N#Cc1ccc(C[N@H+]2CCC[C@@H]2Cc2ccccc2Cl)c(F)c1 ZINC000064249491 564134005 /nfs/dbraw/zinc/13/40/05/564134005.db2.gz QXIYZPUXBGTLMV-QGZVFWFLSA-N 1 1 328.818 4.558 50 30 EJEAMO CCCCCCCCCCCCCCCC[N@@H+](C)C[C@@H](O)CO ZINC000097972974 219066102 /nfs/dbraw/zinc/06/61/02/219066102.db2.gz JKPQDSQLUQYLPQ-HXUWFJFHSA-N 1 1 329.569 4.753 50 30 EJEAMO C[N@@H+](Cc1cccc(C#N)c1)Cc1c2c(ccc1O)oc1c2CCCC1 ZINC000069980946 203068663 /nfs/dbraw/zinc/06/86/63/203068663.db2.gz IENVEIKQIMMATE-UHFFFAOYSA-N 1 1 346.430 4.521 50 30 EJEAMO C[NH2+][C@]1(c2ccccc2Cl)CCC/C(=C\c2cccs2)C1=O ZINC000012504583 211395482 /nfs/dbraw/zinc/39/54/82/211395482.db2.gz KQBLYDZKTIEVTF-HHNLSAEISA-N 1 1 331.868 4.653 50 30 EJEAMO C=C(C)C[N@H+](CC)Cc1nc(-c2ccc(OC)c(C)c2C)oc1C ZINC000011844076 211255371 /nfs/dbraw/zinc/25/53/71/211255371.db2.gz SCFYAHSTHQKXNT-UHFFFAOYSA-N 1 1 328.456 4.673 50 30 EJEAMO C=CC[N@@H+](Cc1ccc([C@@H]2CCCO2)s1)Cc1cccc(OC)c1 ZINC000055036865 258014767 /nfs/dbraw/zinc/01/47/67/258014767.db2.gz WEPPLMMQKYKNLO-IBGZPJMESA-N 1 1 343.492 4.796 50 30 EJEAMO C[N@@H+](CC#CC[C@@](O)(c1ccccc1)C1CCCC1)Cc1ccccc1 ZINC000057234728 522416939 /nfs/dbraw/zinc/41/69/39/522416939.db2.gz RZLCKHJLSZXITQ-XMMPIXPASA-N 1 1 347.502 4.590 50 30 EJEAMO C=CCNc1[nH+]cnc2c1c(-c1ccccc1)cn2-c1ccc(F)cc1 ZINC000002714801 563606705 /nfs/dbraw/zinc/60/67/05/563606705.db2.gz VCNAWJYTNWVLBP-UHFFFAOYSA-N 1 1 344.393 4.825 50 30 EJEAMO N#CC1(c2ccc(-c3cccc(C[NH+]4CCOCC4)c3)cc2)CCCC1 ZINC000096132699 563979388 /nfs/dbraw/zinc/97/93/88/563979388.db2.gz JWARHUUEGGYTCD-UHFFFAOYSA-N 1 1 346.474 4.521 50 30 EJEAMO