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@]12CCC[C@@]3(CO3)[C@@H]1C[C@H]1[C@@H](C2)OC(=O)[C@@H]1CN1CC[NH+](Cc2ccccc2)CC1 ZINC000020111355 560880615 /nfs/dbraw/zinc/88/06/15/560880615.db2.gz GYITWWJGOHLJSX-WJXVZKHPSA-N 1 1 424.585 3.331 40 30 HGEBMO C#CCNC(=O)[C@]1(Cc2ccccc2-c2cccnc2)CC[N@@H+](Cc2ccncc2)C1 ZINC000019014234 569017610 /nfs/dbraw/zinc/01/76/10/569017610.db2.gz INJXWUGUCYGMCH-SANMLTNESA-N 1 1 410.521 3.328 40 30 HGEBMO COc1c(C)c[nH+]c(Cn2cc(C#CCC(C)(C)O)c3c2nc(N)nc3Cl)c1C ZINC000043132634 569283110 /nfs/dbraw/zinc/28/31/10/569283110.db2.gz VOASEWXFCTZRDF-UHFFFAOYSA-N 1 1 413.909 3.248 40 30 in-vitro HGEBMO C#CCOc1ccc(C[N@H+]2CCC[C@@H](c3cc(N)n4nc(C)cc4n3)C2)cc1OCC ZINC000019532189 569018221 /nfs/dbraw/zinc/01/82/21/569018221.db2.gz OIROYZCNVXIBDS-LJQANCHMSA-N 1 1 419.529 3.410 40 30 HGEBMO Cc1cc(C)cc(C[N@H+]2CCOC[C@]3(CC[C@@H](CNc4ccc(C#N)cn4)O3)C2)c1 ZINC000306139147 569386116 /nfs/dbraw/zinc/38/61/16/569386116.db2.gz SQLOUECKOJOVJP-UPVQGACJSA-N 1 1 406.530 3.432 40 30 HGEBMO COc1c(C[NH+]2CCC(c3csc(Nc4ccc(C#N)nc4)n3)CC2)c(C)nn1C ZINC000585295376 571308086 /nfs/dbraw/zinc/30/80/86/571308086.db2.gz XDPCTLLWOXKQGB-UHFFFAOYSA-N 1 1 423.546 3.584 40 30 HGEBMO CC[NH+](CC)c1ccc(N2/C(=N\C(=O)C(C)C)S[C@@H]3CS(=O)(=O)C[C@H]32)c(C)c1 ZINC000101319335 559146345 /nfs/dbraw/zinc/14/63/45/559146345.db2.gz KUBJMJFLODFANM-CQOSDQHZSA-N 1 1 423.604 3.099 40 30 HGEBMO CC[NH+](CC)c1ccc(N2/C(=N\C(=O)C(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)c(C)c1 ZINC000101319334 559146376 /nfs/dbraw/zinc/14/63/76/559146376.db2.gz KUBJMJFLODFANM-XJUSPUEMSA-N 1 1 423.604 3.099 40 30 HGEBMO C[C@H]1CCc2c(C#N)c(NC(=O)CC[NH+]3CCN(c4ccccn4)CC3)sc2C1 ZINC000028616969 568796134 /nfs/dbraw/zinc/79/61/34/568796134.db2.gz VCPMSXXTBWOSJQ-INIZCTEOSA-N 1 1 409.559 3.290 40 30 HGEBMO COc1cccc(C[N@H+]2CCC[C@H](c3cc(C(=O)NC4=CC(=O)CCC4)on3)C2)c1 ZINC000072352770 558949428 /nfs/dbraw/zinc/94/94/28/558949428.db2.gz ZUYFWTUJWDIYOK-KRWDZBQOSA-N 1 1 409.486 3.430 40 30 HGEBMO C=CCN(c1ccc(C(=O)NCc2ccc(-n3cc[nH+]c3C)cc2)cc1)S(C)(=O)=O ZINC000044883050 518806656 /nfs/dbraw/zinc/80/66/56/518806656.db2.gz NEXPSBMNJUBIQZ-UHFFFAOYSA-N 1 1 424.526 3.063 40 30 HGEBMO C#CCNC(=O)[C@@]1(Cc2ccccc2-c2cccnc2)CC[N@@H+](Cc2ccccn2)C1 ZINC000019014224 569017687 /nfs/dbraw/zinc/01/76/87/569017687.db2.gz JKAXWMJSKHWITB-AREMUKBSSA-N 1 1 410.521 3.328 40 30 HGEBMO CCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc([NH+](CC)CC)cc1C ZINC000032508474 519861425 /nfs/dbraw/zinc/86/14/25/519861425.db2.gz DTMJXTQKKWJNNM-XJUSPUEMSA-N 1 1 423.604 3.243 40 30 HGEBMO COCCNc1ccc(-c2noc([C@@H]3CCC[N@@H+]3Cc3ccc(C#N)cc3)n2)cn1 ZINC000035425164 291236826 /nfs/dbraw/zinc/23/68/26/291236826.db2.gz YGFWSEUOBMHVJS-IBGZPJMESA-N 1 1 404.474 3.399 40 30 biogenic,in-vitro HGEBMO COCCNc1ccc(-c2noc([C@@H]3CCC[N@H+]3Cc3ccc(C#N)cc3)n2)cn1 ZINC000035425164 291236828 /nfs/dbraw/zinc/23/68/28/291236828.db2.gz YGFWSEUOBMHVJS-IBGZPJMESA-N 1 1 404.474 3.399 40 30 biogenic,in-vitro HGEBMO N#Cc1ccc(C[N@@H+]2CCC[C@H](c3ccnc4c(C(=O)N5CCCC5)cnn43)C2)cc1 ZINC000306134469 569386130 /nfs/dbraw/zinc/38/61/30/569386130.db2.gz NOTIEWUSKDLBAX-FQEVSTJZSA-N 1 1 414.513 3.217 40 30 HGEBMO COc1cccc(C[N@H+]2CCC[C@@H](c3cc(C(=O)NC4=CC(=O)CCC4)on3)C2)c1 ZINC000072352771 558949486 /nfs/dbraw/zinc/94/94/86/558949486.db2.gz ZUYFWTUJWDIYOK-QGZVFWFLSA-N 1 1 409.486 3.430 40 30 HGEBMO CC[NH+](CC)c1ccc(N2/C(=N\C(=O)C(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)c(C)c1 ZINC000101319337 559146371 /nfs/dbraw/zinc/14/63/71/559146371.db2.gz KUBJMJFLODFANM-JDGZLABWSA-N 1 1 423.604 3.099 40 30 HGEBMO C[C@@H]1CCc2c(C#N)c(NC(=O)CC[NH+]3CCN(c4ccccn4)CC3)sc2C1 ZINC000028616967 568796114 /nfs/dbraw/zinc/79/61/14/568796114.db2.gz VCPMSXXTBWOSJQ-MRXNPFEDSA-N 1 1 409.559 3.290 40 30 HGEBMO C#CCNC(=O)[C@@]1(Cc2ccccc2-c2cccnc2)CC[N@@H+](Cc2ccncc2)C1 ZINC000019014232 569017595 /nfs/dbraw/zinc/01/75/95/569017595.db2.gz INJXWUGUCYGMCH-AREMUKBSSA-N 1 1 410.521 3.328 40 30 HGEBMO C#CCNC(=O)[C@@]1(Cc2ccccc2-c2cccnc2)CC[N@@H+](Cc2cccnc2)C1 ZINC000019014228 569017755 /nfs/dbraw/zinc/01/77/55/569017755.db2.gz ZDZJQGXMBFMRIU-AREMUKBSSA-N 1 1 410.521 3.328 40 30 HGEBMO C=CCn1ncc(C[N@H+]2CCc3c([nH]c4cc(-c5ccoc5C)nn4c3=O)C2)c1C ZINC000100182279 568487681 /nfs/dbraw/zinc/48/76/81/568487681.db2.gz IOFVRXXENWRAJO-UHFFFAOYSA-N 1 1 404.474 3.253 40 30 HGEBMO C=CCn1ncc(C[N@@H+]2CCc3c([nH]c4cc(-c5ccoc5C)nn4c3=O)C2)c1C ZINC000100182279 568487682 /nfs/dbraw/zinc/48/76/82/568487682.db2.gz IOFVRXXENWRAJO-UHFFFAOYSA-N 1 1 404.474 3.253 40 30 HGEBMO CN(C)c1ncc(C[NH+]2CCC(c3csc(Nc4cc(C#N)ccn4)n3)CC2)cn1 ZINC000585293772 568746661 /nfs/dbraw/zinc/74/66/61/568746661.db2.gz ADIYWPWLYIXXRS-UHFFFAOYSA-N 1 1 420.546 3.389 40 30 HGEBMO C#CCOc1ccc(C[N@H+]2CCC[C@H](c3cc(N)n4nc(C)cc4n3)C2)cc1OCC ZINC000019532191 569018215 /nfs/dbraw/zinc/01/82/15/569018215.db2.gz OIROYZCNVXIBDS-IBGZPJMESA-N 1 1 419.529 3.410 40 30 HGEBMO N#Cc1nn(-c2cccc(C(F)(F)F)c2)nc1N1CC[NH+](Cc2ccccc2)CC1 ZINC000256049441 569396973 /nfs/dbraw/zinc/39/69/73/569396973.db2.gz ZWGIWQZFWICGAV-UHFFFAOYSA-N 1 1 412.419 3.480 40 30 HGEBMO C#CCOc1cccc(C[N@@H+]2CCC[C@@H](c3nc(-c4ccncc4)cc(=O)[nH]3)C2)c1 ZINC000072397130 568920119 /nfs/dbraw/zinc/92/01/19/568920119.db2.gz BOGSHXDRVUKYEV-HXUWFJFHSA-N 1 1 400.482 3.224 40 30 HGEBMO C=CCOc1ccccc1C[NH+]1CCN(c2ccccc2[C@H](O)c2nccn2C)CC1 ZINC000019291351 569017819 /nfs/dbraw/zinc/01/78/19/569017819.db2.gz NEMXTKGSYOJBQM-DEOSSOPVSA-N 1 1 418.541 3.389 40 30 HGEBMO C=CCc1cc(C[N@H+]2CCC[C@H](c3cc(N)n4nc(C)cc4n3)C2)cc(OC)c1O ZINC000012185951 568993792 /nfs/dbraw/zinc/99/37/92/568993792.db2.gz FRNIANLGIASSDV-SFHVURJKSA-N 1 1 407.518 3.442 40 30 HGEBMO C=CCOc1c(CN2C[C@@H]3C[C@@H](O)C[N@H+]3C[C@@H]2Cc2ccccc2)cccc1OC ZINC000019568251 569018151 /nfs/dbraw/zinc/01/81/51/569018151.db2.gz UWBSWBJJLRJJKE-RJGXRXQPSA-N 1 1 408.542 3.122 40 30 HGEBMO CN1CC[NH+](CCC(=O)NC2(C#Cc3cnc4ccccc4c3)CCCCC2)CC1 ZINC000019590015 569018197 /nfs/dbraw/zinc/01/81/97/569018197.db2.gz YUQRZGZEFNNLCD-UHFFFAOYSA-N 1 1 404.558 3.043 40 30 HGEBMO N#Cc1cccc(-c2ccc(=O)n3c2[C@@H]2C[C@H](C3)C[N@H+](Cc3ccc(CO)o3)C2)c1 ZINC000020503500 575369882 /nfs/dbraw/zinc/36/98/82/575369882.db2.gz LAKZAZILQXYYEF-PKOBYXMFSA-N 1 1 401.466 3.092 40 30 biogenic,in-vitro HGEBMO Cc1nc(SCC(=O)Nc2sc3c(c2C#N)CC[N@@H+](C)C3)nc2c1CCCC2 ZINC000408582993 569385974 /nfs/dbraw/zinc/38/59/74/569385974.db2.gz QMRBTTAIQGPYKL-UHFFFAOYSA-N 1 1 413.572 3.316 40 30 HGEBMO Cc1nc(SCC(=O)Nc2sc3c(c2C#N)CC[N@H+](C)C3)nc2c1CCCC2 ZINC000408582993 569385975 /nfs/dbraw/zinc/38/59/75/569385975.db2.gz QMRBTTAIQGPYKL-UHFFFAOYSA-N 1 1 413.572 3.316 40 30 HGEBMO COCCN1CC[C@@]2(c3ccccc3)CC[N@@H+](Cc3ccc(C#N)cc3)[C@@H]2CC1=O ZINC000306129367 569386140 /nfs/dbraw/zinc/38/61/40/569386140.db2.gz IBLWBHIVRGRPGP-NOZRDPDXSA-N 1 1 403.526 3.339 40 30 HGEBMO N#Cc1ccc(C[N@@H+]2CCC[C@@H](c3ccnc4c(C(=O)N5CCCC5)cnn43)C2)cc1 ZINC000306134470 569386307 /nfs/dbraw/zinc/38/63/07/569386307.db2.gz NOTIEWUSKDLBAX-HXUWFJFHSA-N 1 1 414.513 3.217 40 30 HGEBMO C[N@@H+]1CCc2c(C#N)c(/N=C/c3ccc(SCCO)c([N+](=O)[O-])c3)sc2C1 ZINC000006379385 557700533 /nfs/dbraw/zinc/70/05/33/557700533.db2.gz TXXCLDTYPOYSRG-KEBDBYFISA-N 1 1 402.501 3.351 40 30 HGEBMO C[N@H+]1CCc2c(C#N)c(/N=C/c3ccc(SCCO)c([N+](=O)[O-])c3)sc2C1 ZINC000006379385 557700535 /nfs/dbraw/zinc/70/05/35/557700535.db2.gz TXXCLDTYPOYSRG-KEBDBYFISA-N 1 1 402.501 3.351 40 30 HGEBMO C[N@@H+]1CCc2c(C#N)c(NC(=O)CSc3nnc(-c4ccccc4)o3)sc2C1 ZINC000408582058 569385969 /nfs/dbraw/zinc/38/59/69/569385969.db2.gz LNAUQNYXSWDTAL-UHFFFAOYSA-N 1 1 411.512 3.388 40 30 HGEBMO C[N@H+]1CCc2c(C#N)c(NC(=O)CSc3nnc(-c4ccccc4)o3)sc2C1 ZINC000408582058 569385970 /nfs/dbraw/zinc/38/59/70/569385970.db2.gz LNAUQNYXSWDTAL-UHFFFAOYSA-N 1 1 411.512 3.388 40 30 HGEBMO Cc1cc(C)cc(C[N@H+]2CCOC[C@@]3(CC[C@@H](CNc4ccc(C#N)cn4)O3)C2)c1 ZINC000306139146 569386169 /nfs/dbraw/zinc/38/61/69/569386169.db2.gz SQLOUECKOJOVJP-LADGPHEKSA-N 1 1 406.530 3.432 40 30 HGEBMO COCCOc1cc(-c2noc([C@@H]3CCC[N@@H+]3Cc3ccc(C#N)cc3)n2)ccn1 ZINC000035424765 291237088 /nfs/dbraw/zinc/23/70/88/291237088.db2.gz JFHLZGBZYMQDOG-IBGZPJMESA-N 1 1 405.458 3.366 40 30 biogenic,in-vitro HGEBMO COCCOc1cc(-c2noc([C@@H]3CCC[N@H+]3Cc3ccc(C#N)cc3)n2)ccn1 ZINC000035424765 291237089 /nfs/dbraw/zinc/23/70/89/291237089.db2.gz JFHLZGBZYMQDOG-IBGZPJMESA-N 1 1 405.458 3.366 40 30 biogenic,in-vitro HGEBMO COc1c(C[N@@H+]2CCC[C@@H]2c2cccc(Nc3ccc(C#N)nc3)n2)c(C)nn1C ZINC000585295258 559138545 /nfs/dbraw/zinc/13/85/45/559138545.db2.gz RXCHCLGVVAZFJJ-HXUWFJFHSA-N 1 1 403.490 3.480 40 30 HGEBMO COc1c(C[N@H+]2CCC[C@@H]2c2cccc(Nc3ccc(C#N)nc3)n2)c(C)nn1C ZINC000585295258 559138547 /nfs/dbraw/zinc/13/85/47/559138547.db2.gz RXCHCLGVVAZFJJ-HXUWFJFHSA-N 1 1 403.490 3.480 40 30 HGEBMO COCCN1CC[C@]2(c3ccccc3)CC[N@@H+](Cc3ccc(C#N)cc3)[C@H]2CC1=O ZINC000306129368 569386091 /nfs/dbraw/zinc/38/60/91/569386091.db2.gz IBLWBHIVRGRPGP-UKILVPOCSA-N 1 1 403.526 3.339 40 30 HGEBMO COCCN1CC[C@]2(c3ccccc3)CC[N@@H+](Cc3ccc(C#N)cc3)[C@@H]2CC1=O ZINC000306129366 569386176 /nfs/dbraw/zinc/38/61/76/569386176.db2.gz IBLWBHIVRGRPGP-ILBGXUMGSA-N 1 1 403.526 3.339 40 30 HGEBMO C=CC[N@@H+]1CCC[C@]2(CC1)CN(C(=O)c1c(C)cc(C)[nH]c1=O)Cc1ccccc1O2 ZINC000072394469 568920084 /nfs/dbraw/zinc/92/00/84/568920084.db2.gz WJJHAHVIANXOPK-VWLOTQADSA-N 1 1 421.541 3.437 40 30 HGEBMO N#Cc1nn(-c2ccc(Br)cc2)nc1N1CC[NH+](Cc2ccccc2)CC1 ZINC000256046360 569396845 /nfs/dbraw/zinc/39/68/45/569396845.db2.gz FLPLKAVZXQZBIH-UHFFFAOYSA-N 1 1 423.318 3.224 40 30 HGEBMO C[N@H+](Cc1cc(CC2(NCc3ccc(C#N)cc3)COC2)no1)Cc1ccccc1 ZINC000067898102 291235413 /nfs/dbraw/zinc/23/54/13/291235413.db2.gz GKWSKPJFWJKLGP-UHFFFAOYSA-N 1 1 402.498 3.280 40 30 biogenic,in-vitro HGEBMO C[N@@H+](Cc1cc(CC2(NCc3ccc(C#N)cc3)COC2)no1)Cc1ccccc1 ZINC000067898102 291235416 /nfs/dbraw/zinc/23/54/16/291235416.db2.gz GKWSKPJFWJKLGP-UHFFFAOYSA-N 1 1 402.498 3.280 40 30 biogenic,in-vitro HGEBMO C=CC[N@@H+]1CCC[C@@]2(CC1)CN(C(=O)c1c(C)cc(C)[nH]c1=O)Cc1ccccc1O2 ZINC000072394470 568920075 /nfs/dbraw/zinc/92/00/75/568920075.db2.gz WJJHAHVIANXOPK-RUZDIDTESA-N 1 1 421.541 3.437 40 30 HGEBMO C=CC[NH+]1CCN(c2ncc(-c3ccnc(N4CCCC4)n3)c(-c3ccco3)n2)CC1 ZINC000072396618 568920206 /nfs/dbraw/zinc/92/02/06/568920206.db2.gz NRWHMKLTPXZGAE-UHFFFAOYSA-N 1 1 417.517 3.102 40 30 HGEBMO C#CCOc1cccc(C[N@@H+]2CCC[C@H](c3nc(-c4ccncc4)cc(=O)[nH]3)C2)c1 ZINC000072397129 568920389 /nfs/dbraw/zinc/92/03/89/568920389.db2.gz BOGSHXDRVUKYEV-FQEVSTJZSA-N 1 1 400.482 3.224 40 30 HGEBMO CCOc1ccc(/[NH+]=C(\c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)N2CCOCC2)cc1 ZINC000004832608 560609161 /nfs/dbraw/zinc/60/91/61/560609161.db2.gz VIJUZQJZVKCXBW-FMQUCBEESA-N 1 1 400.391 3.312 40 30 HGEBMO C=CCc1cc(C[N@H+]2CCC[C@@H](c3cc(N)n4nc(C)cc4n3)C2)cc(OC)c1O ZINC000012185947 568993646 /nfs/dbraw/zinc/99/36/46/568993646.db2.gz FRNIANLGIASSDV-GOSISDBHSA-N 1 1 407.518 3.442 40 30 HGEBMO CCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc([NH+](CC)CC)cc1C ZINC000032508473 519861286 /nfs/dbraw/zinc/86/12/86/519861286.db2.gz DTMJXTQKKWJNNM-JDGZLABWSA-N 1 1 423.604 3.243 40 30 HGEBMO CCOC(=O)COc1cc(/C=N/c2sc3c(c2C#N)CC[N@@H+](C)C3)ccc1OC ZINC000409203872 560693942 /nfs/dbraw/zinc/69/39/42/560693942.db2.gz YOGYWVYUBVBXJM-FOKLQQMPSA-N 1 1 413.499 3.309 40 30 HGEBMO CCOC(=O)COc1cc(/C=N/c2sc3c(c2C#N)CC[N@H+](C)C3)ccc1OC ZINC000409203872 560693943 /nfs/dbraw/zinc/69/39/43/560693943.db2.gz YOGYWVYUBVBXJM-FOKLQQMPSA-N 1 1 413.499 3.309 40 30 HGEBMO CCC[N@H+]1CC=C2C(C#N)(C#N)C(N)=C(C)[C@H](c3ccc(C(=O)OC)cc3)[C@@]2(C)C1 ZINC000005793341 568453983 /nfs/dbraw/zinc/45/39/83/568453983.db2.gz RSYRKAJCZMSMRF-OFNKIYASSA-N 1 1 404.514 3.495 40 30 HGEBMO C=CCOc1c(CN2C[C@@H]3C[C@@H](O)C[N@H+]3C[C@H]2Cc2ccccc2)cccc1OC ZINC000019568253 569018112 /nfs/dbraw/zinc/01/81/12/569018112.db2.gz UWBSWBJJLRJJKE-XPWALMASSA-N 1 1 408.542 3.122 40 30 HGEBMO Cc1cc(C)cc(C[N@H+]2CCOC[C@@]3(CC[C@H](CNc4ccc(C#N)cn4)O3)C2)c1 ZINC000306139145 569386101 /nfs/dbraw/zinc/38/61/01/569386101.db2.gz SQLOUECKOJOVJP-ISKFKSNPSA-N 1 1 406.530 3.432 40 30 HGEBMO COCCN1CC[C@@]2(c3ccccc3)CC[N@@H+](Cc3ccc(C#N)cc3)[C@H]2CC1=O ZINC000306129369 569386110 /nfs/dbraw/zinc/38/61/10/569386110.db2.gz IBLWBHIVRGRPGP-ZCYQVOJMSA-N 1 1 403.526 3.339 40 30 HGEBMO C#CCNC(=O)[C@]1(Cc2ccccc2-c2cccnc2)CC[N@@H+](Cc2ccccn2)C1 ZINC000019014226 569017737 /nfs/dbraw/zinc/01/77/37/569017737.db2.gz JKAXWMJSKHWITB-SANMLTNESA-N 1 1 410.521 3.328 40 30 HGEBMO C=CCN(c1ccc(C(=O)NCc2ccccc2-n2cc[nH+]c2C)cc1)S(C)(=O)=O ZINC000020452526 569018884 /nfs/dbraw/zinc/01/88/84/569018884.db2.gz ZAHVBSQWIKLQHV-UHFFFAOYSA-N 1 1 424.526 3.063 40 30 HGEBMO CSc1ncc(C[NH+]2CCC(c3csc(Nc4ccc(C#N)nc4)n3)CC2)cn1 ZINC000585295348 571310355 /nfs/dbraw/zinc/31/03/55/571310355.db2.gz WDNGLNGXXSBTJY-UHFFFAOYSA-N 1 1 423.571 4.045 40 30 HGEBMO CCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc([NH+](CC)CC)cc1C ZINC000032508476 519861606 /nfs/dbraw/zinc/86/16/06/519861606.db2.gz DTMJXTQKKWJNNM-ZYGCFWSJSA-N 1 1 423.604 3.243 40 30 HGEBMO CC[NH+](CC)c1ccc(N2/C(=N\C(=O)C(C)C)S[C@H]3CS(=O)(=O)C[C@H]32)c(C)c1 ZINC000101319331 559146359 /nfs/dbraw/zinc/14/63/59/559146359.db2.gz KUBJMJFLODFANM-ZYGCFWSJSA-N 1 1 423.604 3.099 40 30 HGEBMO N#Cc1nn(-c2ccccc2C(F)(F)F)nc1N1CC[NH+](Cc2ccccc2)CC1 ZINC000256047546 569396979 /nfs/dbraw/zinc/39/69/79/569396979.db2.gz NAUWIBLQRQGEND-UHFFFAOYSA-N 1 1 412.419 3.480 40 30 HGEBMO CCCCCCCCN1[NH+]=C(C(C)(C)C)Cn2c1nc1c2c(=O)n(C)c(=O)n1C ZINC000101463632 559147051 /nfs/dbraw/zinc/14/70/51/559147051.db2.gz WIWSGISGVXMXCJ-UHFFFAOYSA-N 1 1 402.543 3.016 40 30 HGEBMO CC(=O)Nc1ccccc1SCC(=O)Nc1sc2c(c1C#N)CC[N@@H+](C)C2 ZINC000408581523 569386006 /nfs/dbraw/zinc/38/60/06/569386006.db2.gz ISQIXWMPDMQOEO-UHFFFAOYSA-N 1 1 400.529 3.297 40 30 HGEBMO CC(=O)Nc1ccccc1SCC(=O)Nc1sc2c(c1C#N)CC[N@H+](C)C2 ZINC000408581523 569386007 /nfs/dbraw/zinc/38/60/07/569386007.db2.gz ISQIXWMPDMQOEO-UHFFFAOYSA-N 1 1 400.529 3.297 40 30 HGEBMO CC1(C)[C@@H]2CC[C@@]1(C)/C(=N/OC[C@H](O)C[NH+]1CCN(CCc3ccccc3)CC1)C2 ZINC000022785930 520639879 /nfs/dbraw/zinc/63/98/79/520639879.db2.gz OYORAXCOEWWKBH-SVOOZFBESA-N 1 1 413.606 3.426 40 30 HGEBMO CN(C)c1ncc(C[N@@H+]2CCC[C@@H]2c2cccc(Nc3ccc(C#N)nc3)n2)cn1 ZINC000585293859 568746593 /nfs/dbraw/zinc/74/65/93/568746593.db2.gz BDTQPUUAQJEUMO-HXUWFJFHSA-N 1 1 400.490 3.285 40 30 HGEBMO CN(C)c1ncc(C[N@H+]2CCC[C@@H]2c2cccc(Nc3ccc(C#N)nc3)n2)cn1 ZINC000585293859 568746594 /nfs/dbraw/zinc/74/65/94/568746594.db2.gz BDTQPUUAQJEUMO-HXUWFJFHSA-N 1 1 400.490 3.285 40 30 HGEBMO N#Cc1cccc(-c2ccc3n(c2=O)C[C@H]2C[C@@H]3C[N@@H+](Cc3ccc(CO)o3)C2)c1 ZINC000020503310 575369799 /nfs/dbraw/zinc/36/97/99/575369799.db2.gz BQSXSJOMIHEFEA-PKOBYXMFSA-N 1 1 401.466 3.092 40 30 biogenic,in-vitro HGEBMO N#Cc1ccc(C[N@@H+]2CCC[C@H]2c2nc(-c3ccnc(N4CCOCC4)c3)no2)cc1 ZINC000035424589 560081115 /nfs/dbraw/zinc/08/11/15/560081115.db2.gz TZCPBNPSWNKKBE-FQEVSTJZSA-N 1 1 416.485 3.177 40 30 biogenic,in-vitro HGEBMO N#Cc1ccc(C[N@H+]2CCC[C@H]2c2nc(-c3ccnc(N4CCOCC4)c3)no2)cc1 ZINC000035424589 560081116 /nfs/dbraw/zinc/08/11/16/560081116.db2.gz TZCPBNPSWNKKBE-FQEVSTJZSA-N 1 1 416.485 3.177 40 30 biogenic,in-vitro HGEBMO C=CCOc1ccccc1C[NH+]1CCN(c2ccccc2[C@@H](O)c2nccn2C)CC1 ZINC000019291352 569017828 /nfs/dbraw/zinc/01/78/28/569017828.db2.gz NEMXTKGSYOJBQM-XMMPIXPASA-N 1 1 418.541 3.389 40 30 HGEBMO CCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc([NH+](CC)CC)cc1C ZINC000032508475 519861578 /nfs/dbraw/zinc/86/15/78/519861578.db2.gz DTMJXTQKKWJNNM-CQOSDQHZSA-N 1 1 423.604 3.243 40 30 HGEBMO C[C@]12CCC[C@@]3(CO3)[C@H]1C[C@H]1[C@@H](C2)OC(=O)[C@@H]1CN1CC[NH+](Cc2ccccc2)CC1 ZINC000020111359 560880605 /nfs/dbraw/zinc/88/06/05/560880605.db2.gz GYITWWJGOHLJSX-SDLUQVTBSA-N 1 1 424.585 3.331 40 30 HGEBMO C#CCn1cc(C[N@H+]2CCc3nc(N4CCC(C)CC4)[nH]c(=O)c3C2)c2ccccc21 ZINC000072389569 568920079 /nfs/dbraw/zinc/92/00/79/568920079.db2.gz RSMVMGVPVOMMMQ-UHFFFAOYSA-N 1 1 415.541 3.152 40 30 HGEBMO N#Cc1ccc2[nH]cc(C[N@H+]3CC[C@]4(C3)COCc3cnc(NC5CC5)nc34)c2c1 ZINC000306138273 569386277 /nfs/dbraw/zinc/38/62/77/569386277.db2.gz RTYCSUHWILYUQL-QHCPKHFHSA-N 1 1 400.486 3.078 40 30 HGEBMO C#Cc1cccc(Nc2ncnc3cc(OC)c(OCCC[NH+]4CCOCC4)cc32)c1 ZINC000035334515 568416630 /nfs/dbraw/zinc/41/66/30/568416630.db2.gz WBKHQQZRHCECKK-UHFFFAOYSA-N 1 1 418.497 3.464 40 30 in-vivo HGEBMO Cc1cc(C)cc(C[N@H+]2CCOC[C@]3(CC[C@H](CNc4ccc(C#N)cn4)O3)C2)c1 ZINC000306139148 569386248 /nfs/dbraw/zinc/38/62/48/569386248.db2.gz SQLOUECKOJOVJP-VWNXMTODSA-N 1 1 406.530 3.432 40 30 HGEBMO COc1c(C[N@@H+]2CCC[C@H]2c2cccc(Nc3ccc(C#N)nc3)n2)c(C)nn1C ZINC000585295257 559138553 /nfs/dbraw/zinc/13/85/53/559138553.db2.gz RXCHCLGVVAZFJJ-FQEVSTJZSA-N 1 1 403.490 3.480 40 30 HGEBMO COc1c(C[N@H+]2CCC[C@H]2c2cccc(Nc3ccc(C#N)nc3)n2)c(C)nn1C ZINC000585295257 559138555 /nfs/dbraw/zinc/13/85/55/559138555.db2.gz RXCHCLGVVAZFJJ-FQEVSTJZSA-N 1 1 403.490 3.480 40 30 HGEBMO CN(C)c1ncc(C[N@@H+]2CCC[C@H]2c2cccc(Nc3ccc(C#N)nc3)n2)cn1 ZINC000585293858 568746625 /nfs/dbraw/zinc/74/66/25/568746625.db2.gz BDTQPUUAQJEUMO-FQEVSTJZSA-N 1 1 400.490 3.285 40 30 HGEBMO CN(C)c1ncc(C[N@H+]2CCC[C@H]2c2cccc(Nc3ccc(C#N)nc3)n2)cn1 ZINC000585293858 568746626 /nfs/dbraw/zinc/74/66/26/568746626.db2.gz BDTQPUUAQJEUMO-FQEVSTJZSA-N 1 1 400.490 3.285 40 30 HGEBMO C=CCn1c(C)c(C[N@@H+]2CCc3c(nc(N4CCOCC4)[nH]c3=O)C2)c2ccccc21 ZINC000072335520 568920128 /nfs/dbraw/zinc/92/01/28/568920128.db2.gz UIHYSTVPRZJPGT-UHFFFAOYSA-N 1 1 419.529 3.026 40 30 HGEBMO C=CCn1c(C)c(C[N@H+]2CCc3c(nc(N4CCOCC4)[nH]c3=O)C2)c2ccccc21 ZINC000072335520 568920130 /nfs/dbraw/zinc/92/01/30/568920130.db2.gz UIHYSTVPRZJPGT-UHFFFAOYSA-N 1 1 419.529 3.026 40 30 HGEBMO C#CCNC(=O)[C@]1(Cc2ccccc2-c2cccnc2)CC[N@@H+](Cc2cccnc2)C1 ZINC000019014230 569017803 /nfs/dbraw/zinc/01/78/03/569017803.db2.gz ZDZJQGXMBFMRIU-SANMLTNESA-N 1 1 410.521 3.328 40 30 HGEBMO