smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C(C1=C(O)C(=O)N(CCO)C1c1ccccc1[N+](=O)[O-])c1ccc([N+](=O)[O-])cc1 ZINC000102533094 560813508 /nfs/dbraw/zinc/81/35/08/560813508.db2.gz YDNMMRXVQNNNHG-IBOXJLQUSA-N 0 3 413.342 1.917 50 30 HDEAHN CN(C)CCN(Cc1ccc(C#N)cc1)C(=O)CCn1nnc2ccccc2c1=O ZINC000047010293 560879572 /nfs/dbraw/zinc/87/95/72/560879572.db2.gz ZMWSLZLYCHFAIT-UHFFFAOYSA-N 0 3 404.474 1.644 50 30 HDEAHN C=C1CCC[C@]2(C)C[C@@H]3OC(=O)[C@H](CN4CCN(CCOCCO)CC4)[C@H]3C[C@@H]12 ZINC000253487049 569381843 /nfs/dbraw/zinc/38/18/43/569381843.db2.gz DCMSSKJGUVGMJI-UNRHHUQTSA-N 0 3 406.567 1.927 50 30 HDEAHN C=CCN1CCN(CC2=NC(=O)N[C@@H](c3cccc(F)c3)C2C(=O)OCC)CC1 ZINC000067287286 571064947 /nfs/dbraw/zinc/06/49/47/571064947.db2.gz RUNOYUHBKJLBAG-IBGZPJMESA-N 0 3 402.470 1.800 50 30 HDEAHN S=C(NC[C@@H]1CCCO1)N/N=C1\C2CN3CC1(Cc1ccccc1)CN(C2)CC3 ZINC000022862638 526384134 /nfs/dbraw/zinc/38/41/34/526384134.db2.gz GYZRKHBILYGCGK-XGZFKDBJSA-N 0 3 413.591 1.476 50 30 HDEAHN COc1ccc(CN2CCC(C#N)CC2)cc1OC[C@H](O)CN1CCN(C)CC1 ZINC000095506125 559083167 /nfs/dbraw/zinc/08/31/67/559083167.db2.gz FVDWSLNNAIWEEZ-HXUWFJFHSA-N 0 3 402.539 1.418 50 30 HDEAHN C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN4CCN(CCOCCO)CC4)[C@H]3C[C@@H]12 ZINC000020412677 568605771 /nfs/dbraw/zinc/60/57/71/568605771.db2.gz DCMSSKJGUVGMJI-DLBZZEGUSA-N 0 3 406.567 1.927 50 30 biogenic HDEAHN CCN(CC)S(=O)(=O)c1ccc(=O)n(CC(=O)C(C#N)c2nc(C)cs2)c1 ZINC000023104553 520789376 /nfs/dbraw/zinc/78/93/76/520789376.db2.gz GHMWQMGIEPQUNX-CQSZACIVSA-N 0 3 408.505 1.520 50 30 HDEAHN COc1ccc(-c2nc(C#N)c(NCCN(C)C)o2)cc1S(=O)(=O)N1CCCC1 ZINC000013691576 558854918 /nfs/dbraw/zinc/85/49/18/558854918.db2.gz OEQFXNOPRRBCLX-UHFFFAOYSA-N 0 3 419.507 1.980 50 30 HDEAHN CN(C)CCN1CC2(CCC1=O)CCN(S(=O)(=O)c1ccc(C#N)cc1)CC2 ZINC000095506365 568634980 /nfs/dbraw/zinc/63/49/80/568634980.db2.gz UXXCLZYCTXJSHU-UHFFFAOYSA-N 0 3 404.536 1.513 50 30 HDEAHN C[C@@H]1C[C@@H](C)CN(CC(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)C1 ZINC000007443949 569239227 /nfs/dbraw/zinc/23/92/27/569239227.db2.gz WYQRJPIPSGORJS-IAGOWNOFSA-N 0 3 404.536 1.369 50 30 HDEAHN C=C1CCC[C@]2(C)C[C@@H]3OC(=O)[C@H](CN4CCN(CCOCCO)CC4)[C@H]3C[C@H]12 ZINC000253487050 569381790 /nfs/dbraw/zinc/38/17/90/569381790.db2.gz DCMSSKJGUVGMJI-WKHGPKRUSA-N 0 3 406.567 1.927 50 30 HDEAHN C=CCN1CCN(CC2=NC(=O)N[C@@H](c3ccccc3OC)C2C(=O)OCC)CC1 ZINC000067287620 571065723 /nfs/dbraw/zinc/06/57/23/571065723.db2.gz AURKVOJREAABBD-FQEVSTJZSA-N 0 3 414.506 1.670 50 30 HDEAHN COc1ccc([C@@H](CNC[C@H](O)COc2ccc(C#N)cc2)N2CCOCC2)cc1 ZINC000022935201 558360324 /nfs/dbraw/zinc/36/03/24/558360324.db2.gz CGYNPLWBORHCIW-NZQKXSOJSA-N 0 3 411.502 1.970 50 30 HDEAHN COc1ccc([C@H](CNC[C@@H](O)COc2ccc(C#N)cc2)N2CCOCC2)cc1 ZINC000022935197 558360476 /nfs/dbraw/zinc/36/04/76/558360476.db2.gz CGYNPLWBORHCIW-OFNKIYASSA-N 0 3 411.502 1.970 50 30 HDEAHN C=CCn1c2ccccc2n(CC(=O)N2CCN(C3CCCCC3)CC2)c(=O)c1=O ZINC000033268685 519264399 /nfs/dbraw/zinc/26/43/99/519264399.db2.gz CMCKRNWRSQKTDC-UHFFFAOYSA-N 0 3 410.518 1.826 50 30 HDEAHN CCCNC(=O)CN1CCN(c2nc3ccccc3nc2C(C#N)C(=O)OC)CC1 ZINC000029848253 519876741 /nfs/dbraw/zinc/87/67/41/519876741.db2.gz LIIRXAIVNSDAKB-HNNXBMFYSA-N 0 3 410.478 1.058 50 30 HDEAHN CCCNC(=O)CN1CCN(c2nc3ccccc3nc2C(C#N)C(=O)OC)CC1 ZINC000029848246 519876749 /nfs/dbraw/zinc/87/67/49/519876749.db2.gz LIIRXAIVNSDAKB-OAHLLOKOSA-N 0 3 410.478 1.058 50 30 HDEAHN COc1ccc(CN2CCC(C#N)CC2)cc1OC[C@@H](O)CN1CCN(C)CC1 ZINC000095506124 559083183 /nfs/dbraw/zinc/08/31/83/559083183.db2.gz FVDWSLNNAIWEEZ-FQEVSTJZSA-N 0 3 402.539 1.418 50 30 HDEAHN C=CCN1C2=C(C(=O)N(CCN(C)C)C2)[C@@H](c2cc(OC)cc(OC)c2)NC1=O ZINC000004346878 558427775 /nfs/dbraw/zinc/42/77/75/558427775.db2.gz CZUPDNNYCBCTDP-LJQANCHMSA-N 0 3 400.479 1.614 50 30 HDEAHN Cc1ccc(S(=O)(=O)O[C@@H]2[C@@H]3OC[C@@H](O3)[C@@H](N[C@@H](C)c3ccccc3)[C@@H]2O)cc1 ZINC000096436043 558948744 /nfs/dbraw/zinc/94/87/44/558948744.db2.gz DXIMAQSOGTXDBC-SUYSKIEASA-N 0 3 419.499 1.904 50 30 HDEAHN COc1ccc(C(=O)C2=C(O)C(=O)N(CCNCCO)[C@H]2c2cccs2)cc1 ZINC000025179880 523559055 /nfs/dbraw/zinc/55/90/55/523559055.db2.gz LGBJMXCJIHUYSR-KRWDZBQOSA-N 0 3 402.472 1.917 50 30 HDEAHN Cc1ccc(S(=O)(=O)O[C@H]2[C@@H]3OC[C@@H](O3)[C@@H](N[C@@H](C)c3ccccc3)[C@@H]2O)cc1 ZINC000096436042 558948690 /nfs/dbraw/zinc/94/86/90/558948690.db2.gz DXIMAQSOGTXDBC-OYQCXUJZSA-N 0 3 419.499 1.904 50 30 HDEAHN N#CC(C(=O)NCc1ccncc1)c1nnc(N2CCOCC2)n1-c1ccccc1 ZINC000095455118 568616613 /nfs/dbraw/zinc/61/66/13/568616613.db2.gz SBIPFQHFAVTHEB-GOSISDBHSA-N 0 3 403.446 1.422 50 30 HDEAHN CCN(CC)CCn1c(N)c(S(=O)(=O)c2ccccc2)c2nc(C#N)c(C#N)nc21 ZINC000001907167 569057827 /nfs/dbraw/zinc/05/78/27/569057827.db2.gz DLULUMRGKLZBIL-UHFFFAOYSA-N 0 3 423.502 1.931 50 30 HDEAHN CN(C)c1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCNCCO)cc1 ZINC000025180075 522245962 /nfs/dbraw/zinc/24/59/62/522245962.db2.gz QRRPVBUVSQUPPJ-HXUWFJFHSA-N 0 3 409.486 1.913 50 30 HDEAHN C=CCNS(=O)(=O)c1ccc(C(=O)NCC2(N(C)C)Cc3ccccc3C2)cc1 ZINC000072295765 559101741 /nfs/dbraw/zinc/10/17/41/559101741.db2.gz BVKIJSHFMZYXLK-UHFFFAOYSA-N 0 3 413.543 1.980 50 30 HDEAHN C=CCn1c2nc3c(C)cccn3c(=O)c2cc(C(=O)NCCN2CCCCC2)c1=N ZINC000002407525 569396356 /nfs/dbraw/zinc/39/63/56/569396356.db2.gz UFUSPJQKUVUGJM-UHFFFAOYSA-N 0 3 420.517 1.839 50 30 HDEAHN C=CCn1c2ccccc2n(CC(=O)NCCN(C)Cc2ccccc2)c(=O)c1=O ZINC000033268736 519264811 /nfs/dbraw/zinc/26/48/11/519264811.db2.gz OLIOUAQCUXCRGV-UHFFFAOYSA-N 0 3 406.486 1.597 50 30 HDEAHN COc1ccc([C@@H](CNC[C@@H](O)COc2ccc(C#N)cc2)N2CCOCC2)cc1 ZINC000022935189 558360153 /nfs/dbraw/zinc/36/01/53/558360153.db2.gz CGYNPLWBORHCIW-NFBKMPQASA-N 0 3 411.502 1.970 50 30 HDEAHN O=C(C1=C(O)C(=O)N(CCO)C1c1ccccc1[N+](=O)[O-])c1ccc([N+](=O)[O-])cc1 ZINC000102533100 560813488 /nfs/dbraw/zinc/81/34/88/560813488.db2.gz YDNMMRXVQNNNHG-UYTDBDHRSA-N 0 3 413.342 1.917 50 30 HDEAHN C=CCn1nc(C)c(C[N@H+]2CC[C@H](N3CCN(C)CC3)[C@H](CCC(=O)[O-])C2)c1C ZINC000095521957 568936309 /nfs/dbraw/zinc/93/63/09/568936309.db2.gz LEULXCZQAPLEQT-CTNGQTDRSA-N 0 3 403.571 1.989 50 30 HDEAHN C=CCn1nc(C)c(C[N@@H+]2CC[C@H](N3CCN(C)CC3)[C@H](CCC(=O)[O-])C2)c1C ZINC000095521957 568936310 /nfs/dbraw/zinc/93/63/10/568936310.db2.gz LEULXCZQAPLEQT-CTNGQTDRSA-N 0 3 403.571 1.989 50 30 HDEAHN C[C@@H]1C[C@H](C)CN(CC(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)C1 ZINC000007443938 569239283 /nfs/dbraw/zinc/23/92/83/569239283.db2.gz WYQRJPIPSGORJS-CALCHBBNSA-N 0 3 404.536 1.369 50 30 HDEAHN CN(C)c1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCNCCO)cc1 ZINC000025180067 522249531 /nfs/dbraw/zinc/24/95/31/522249531.db2.gz QRRPVBUVSQUPPJ-FQEVSTJZSA-N 0 3 409.486 1.913 50 30 HDEAHN Cc1oc(NC(=O)[C@@H](C)N2CCC(N[C@H]3CCS(=O)(=O)C3)CC2)c(C#N)c1C ZINC000095962957 568670596 /nfs/dbraw/zinc/67/05/96/568670596.db2.gz LDFQLHHTUPUWNV-CJNGLKHVSA-N 0 3 408.524 1.336 50 30 HDEAHN CN1CCC(N2CCN(Cc3ccc(C#CC(C)(C)O)s3)C[C@@H]2CCO)CC1 ZINC000023145117 523771812 /nfs/dbraw/zinc/77/18/12/523771812.db2.gz AKNPZXNLNFJRGO-IBGZPJMESA-N 0 3 405.608 1.833 50 30 HDEAHN Cc1ccc(S(=O)(=O)O[C@H]2[C@@H]3OC[C@@H](O3)[C@@H](N[C@H](C)c3ccccc3)[C@@H]2O)cc1 ZINC000106710037 560893137 /nfs/dbraw/zinc/89/31/37/560893137.db2.gz DXIMAQSOGTXDBC-ZXDAGGQSSA-N 0 3 419.499 1.904 50 30 HDEAHN OCC#Cc1csc(CN2CC[C@@H](N3CCN(c4ccccn4)CC3)[C@H](O)C2)c1 ZINC000020453037 569018852 /nfs/dbraw/zinc/01/88/52/569018852.db2.gz KGLCWWLNRCOSJG-NHCUHLMSSA-N 0 3 412.559 1.244 50 30 HDEAHN S=C(NC[C@H]1CCCO1)N/N=C1\C2CN3CC1(Cc1ccccc1)CN(C2)CC3 ZINC000027571138 526383709 /nfs/dbraw/zinc/38/37/09/526383709.db2.gz GYZRKHBILYGCGK-HYOQYIMFSA-N 0 3 413.591 1.476 50 30 HDEAHN O=C(c1ccco1)C1=C(O)C(=O)N(CCOCCO)C1c1ccccc1[N+](=O)[O-] ZINC000102719185 560823428 /nfs/dbraw/zinc/82/34/28/560823428.db2.gz OCVDXPMLTXNSPI-UYTDBDHRSA-N 0 3 402.359 1.618 50 30 HDEAHN CCN1CCN(CCCN2CC3(CCN(c4ccc(C#N)cn4)CC3)OC2=O)CC1 ZINC000077524408 569391999 /nfs/dbraw/zinc/39/19/99/569391999.db2.gz AFONWERKCIYYAZ-UHFFFAOYSA-N 0 3 412.538 1.772 50 30 HDEAHN COc1ccc(CN2CCC(C#N)CC2)c(OC[C@H](O)CN2CCN(C)CC2)c1 ZINC000095531314 559087064 /nfs/dbraw/zinc/08/70/64/559087064.db2.gz ZTWQTFABVWPABM-HXUWFJFHSA-N 0 3 402.539 1.418 50 30 HDEAHN O=C(c1ccco1)C1=C(O)C(=O)N(CCOCCO)C1c1ccccc1[N+](=O)[O-] ZINC000013548913 558843054 /nfs/dbraw/zinc/84/30/54/558843054.db2.gz WLVYLPKMSSAUHQ-INIZCTEOSA-N 0 3 402.359 1.775 50 30 HDEAHN COc1ccc(OC[C@H](O)CN2CCC(O)CC2)c(CN2CCC(C#N)CC2)c1 ZINC000095522339 559085510 /nfs/dbraw/zinc/08/55/10/559085510.db2.gz DXKWDVZDIBKOMF-HXUWFJFHSA-N 0 3 403.523 1.627 50 30 HDEAHN Cc1oc(NC(=O)[C@@H](C)N2CCC(N[C@@H]3CCS(=O)(=O)C3)CC2)c(C#N)c1C ZINC000095962955 568670512 /nfs/dbraw/zinc/67/05/12/568670512.db2.gz LDFQLHHTUPUWNV-CZUORRHYSA-N 0 3 408.524 1.336 50 30 HDEAHN COc1ccc(C(=O)C2=C(O)C(=O)N(CCNCCO)[C@@H]2c2cccs2)cc1 ZINC000003766490 568868125 /nfs/dbraw/zinc/86/81/25/568868125.db2.gz LGBJMXCJIHUYSR-QGZVFWFLSA-N 0 3 402.472 1.917 50 30 HDEAHN Cc1oc(-c2nc(C#N)c(N(C)C3CCN(C)CC3)o2)cc1S(=O)(=O)N(C)C ZINC000040268159 526753214 /nfs/dbraw/zinc/75/32/14/526753214.db2.gz FPEAHBGBLOTYIL-UHFFFAOYSA-N 0 3 407.496 1.895 50 30 HDEAHN CC(C)(O)C#Cc1ccc(CN2C[C@H](O)[C@@H](N3CCN(c4ccccn4)CC3)C2)cc1 ZINC000023373364 519331620 /nfs/dbraw/zinc/33/16/20/519331620.db2.gz ODYUAFVNVRILHG-GOTSBHOMSA-N 0 3 420.557 1.571 50 30 HDEAHN O=C(c1ccco1)C1=C(O)C(=O)N(CCOCCO)C1c1ccccc1[N+](=O)[O-] ZINC000102719183 560823385 /nfs/dbraw/zinc/82/33/85/560823385.db2.gz OCVDXPMLTXNSPI-IBOXJLQUSA-N 0 3 402.359 1.618 50 30 HDEAHN C=C1CCC[C@]2(C)C[C@@H]3OC(=O)[C@H](CN4CCN(CCOCCO)CC4)[C@@H]3C[C@@H]12 ZINC000253487047 569381711 /nfs/dbraw/zinc/38/17/11/569381711.db2.gz DCMSSKJGUVGMJI-DXGJXXFVSA-N 0 3 406.567 1.927 50 30 HDEAHN CCN(CC)S(=O)(=O)c1ccc(=O)n(CC(=O)C(C#N)c2nc(C)cs2)c1 ZINC000023104555 520789014 /nfs/dbraw/zinc/78/90/14/520789014.db2.gz GHMWQMGIEPQUNX-AWEZNQCLSA-N 0 3 408.505 1.520 50 30 HDEAHN CN1CCC(N2CCN(Cc3ccc(C#CC(C)(C)O)s3)C[C@H]2CCO)CC1 ZINC000022852996 523771575 /nfs/dbraw/zinc/77/15/75/523771575.db2.gz AKNPZXNLNFJRGO-LJQANCHMSA-N 0 3 405.608 1.833 50 30 HDEAHN CC1(C)Cc2c(C#N)c(SCC(=O)N3CCCC3)nc(N3CCNCC3)c2CO1 ZINC000013723807 558858903 /nfs/dbraw/zinc/85/89/03/558858903.db2.gz WNGLUVDQQFKWPB-UHFFFAOYSA-N 0 3 415.563 1.929 50 30 HDEAHN C=CCn1cc(CN2CCC3(CN(CCN4CCN(CC)CC4)C(=O)O3)CC2)cn1 ZINC000072418850 568920851 /nfs/dbraw/zinc/92/08/51/568920851.db2.gz NZNMFWKSHUQVJS-UHFFFAOYSA-N 0 3 416.570 1.493 50 30 HDEAHN C=C(C)Cn1c(N2CCN(CCCc3ccccc3)CC2)nc2c1c(=O)[nH]c(=O)n2C ZINC000004316485 568962208 /nfs/dbraw/zinc/96/22/08/568962208.db2.gz IIIZXVWGXPTFDD-UHFFFAOYSA-N 0 3 422.533 1.754 50 30 HDEAHN C=CCN1CCN(CC2=NC(=O)N[C@H](c3ccccc3OC)C2C(=O)OCC)CC1 ZINC000067287615 571065758 /nfs/dbraw/zinc/06/57/58/571065758.db2.gz AURKVOJREAABBD-HXUWFJFHSA-N 0 3 414.506 1.670 50 30 HDEAHN COc1ccc([C@H](CNC[C@H](O)COc2ccc(C#N)cc2)N2CCOCC2)cc1 ZINC000022935204 558360438 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