smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(/C=C/c1ccc([N+](=O)[O-])o1)=N\N1C[C@H](CN2CCCCC2)OC1=O ZINC000004692626 204155811 /nfs/dbraw/zinc/15/58/11/204155811.db2.gz XPVPXZXZCUMYNI-PWCYXJHHSA-N 0 3 362.386 2.884 40 30 FFEBHN CC(/C=C\c1ccc([N+](=O)[O-])o1)=N\N1C[C@H](CN2CCCCC2)OC1=O ZINC000104331410 206000148 /nfs/dbraw/zinc/00/01/48/206000148.db2.gz XPVPXZXZCUMYNI-IRIYSUAMSA-N 0 3 362.386 2.884 40 30 FFEBHN C=CCn1cc(CN2CCC[C@@H](c3cc(N)n4nc(C)cc4n3)C2)c(C)n1 ZINC000072339796 507778667 /nfs/dbraw/zinc/77/86/67/507778667.db2.gz KETOUXISYSHMJZ-MRXNPFEDSA-N 0 3 365.485 2.690 40 30 FFEBHN C=CCN[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@]1(O)C#Cc1ccccc1 ZINC000095951394 508199250 /nfs/dbraw/zinc/19/92/50/508199250.db2.gz GBGITFZYESMIAG-WIYYLYMNSA-N 0 3 356.466 2.554 40 30 FFEBHN COc1ccc(CN2CC[C@]3(C[C@@H](Nc4cccc(C#N)n4)CO3)C2)cc1 ZINC000107728721 206023322 /nfs/dbraw/zinc/02/33/22/206023322.db2.gz HQHRUAGYZLHBFA-NQIIRXRSSA-N 0 3 364.449 2.807 40 30 FFEBHN C#CCOc1cccc(CN2CCC3(CC2)OCCc2cnc(C)nc23)c1 ZINC000012337917 506853475 /nfs/dbraw/zinc/85/34/75/506853475.db2.gz YUXADRDUZHJVME-UHFFFAOYSA-N 0 3 363.461 2.861 40 30 FFEBHN CN(C)CCOC[C@H]1CCC[C@]12CN(Cc1cccc(C#N)c1)CCO2 ZINC000096159887 508208708 /nfs/dbraw/zinc/20/87/08/508208708.db2.gz CGRPMORMRHAWTM-RTWAWAEBSA-N 0 3 357.498 2.508 40 30 FFEBHN CN(C)/C=N\c1ccc(S(=O)(=O)c2ccc(/N=C\N(C)C)cc2)cc1 ZINC000100701519 206224592 /nfs/dbraw/zinc/22/45/92/206224592.db2.gz XTFUZNKOLZFZEW-AXPXABNXSA-N 0 3 358.467 2.962 40 30 FFEBHN C=CCN1CC[C@@]2(CN(Cc3cccnc3)C[C@H]2c2nccs2)C1=O ZINC000306142881 511762010 /nfs/dbraw/zinc/76/20/10/511762010.db2.gz XNDUIVNRQKODCG-LPHOPBHVSA-N 0 3 354.479 2.542 40 30 FFEBHN CCN1CCC[C@@H]1CNC(=O)c1cccc(Oc2cncc(C#N)c2)c1 ZINC000685937333 571318940 /nfs/dbraw/zinc/31/89/40/571318940.db2.gz HCHBCPOSVWPBCG-QGZVFWFLSA-N 0 3 350.422 2.960 40 30 FFEBHN C=CCn1cc(CN2CCC[C@H](c3cc(N)n4nc(C)cc4n3)C2)c(C)n1 ZINC000072339797 507778461 /nfs/dbraw/zinc/77/84/61/507778461.db2.gz KETOUXISYSHMJZ-INIZCTEOSA-N 0 3 365.485 2.690 40 30 FFEBHN CC[C@H]1C[N@H+](Cc2ccc(OC)cc2[O-])CC[C@H]1CC(=O)N(C)CC#N ZINC000005433627 206194496 /nfs/dbraw/zinc/19/44/96/206194496.db2.gz OLKLNRALXJZQCN-HOTGVXAUSA-N 0 3 359.470 2.621 40 30 biogenic,in-vitro FFEBHN CC[C@H]1C[N@@H+](Cc2ccc(OC)cc2[O-])CC[C@H]1CC(=O)N(C)CC#N ZINC000005433627 206194499 /nfs/dbraw/zinc/19/44/99/206194499.db2.gz OLKLNRALXJZQCN-HOTGVXAUSA-N 0 3 359.470 2.621 40 30 biogenic,in-vitro FFEBHN C=CCN1CC[C@]2(CN(Cc3ccncc3)C[C@H]2c2nccs2)C1=O ZINC000306126422 571151453 /nfs/dbraw/zinc/15/14/53/571151453.db2.gz DVBODPBPLSXPDW-QFBILLFUSA-N 0 3 354.479 2.542 40 30 FFEBHN C=CCn1ncc(CN2CCC(c3cc(N)n4nc(C)cc4n3)CC2)c1C ZINC000012121580 263369353 /nfs/dbraw/zinc/36/93/53/263369353.db2.gz BJAWVHWWQXMFRD-UHFFFAOYSA-N 0 3 365.485 2.690 40 30 FFEBHN C#CCN1CCC[C@@](C[C@@H]2CC(c3ccc(F)cc3)=NO2)(C(=O)OCC)C1 ZINC000019529979 263374816 /nfs/dbraw/zinc/37/48/16/263374816.db2.gz PZUQQNOZIBUKSV-RXVVDRJESA-N 0 3 372.440 2.987 40 30 FFEBHN C=CCN1C[C@@H]2CN(C(=O)c3cnoc3C)CC[C@]2(c2ccccc2)C1 ZINC000096251770 508212978 /nfs/dbraw/zinc/21/29/78/508212978.db2.gz LHFQJSWEJIARBD-WIYYLYMNSA-N 0 3 351.450 2.885 40 30 FFEBHN CC(/C=C/c1ccc([N+](=O)[O-])o1)=N/N1C[C@H](CN2CCCCC2)OC1=O ZINC000033838985 519347361 /nfs/dbraw/zinc/34/73/61/519347361.db2.gz XPVPXZXZCUMYNI-ZUHOFZPZSA-N 0 3 362.386 2.884 40 30 FFEBHN COCCN1CC[C@]2(CCCN(Cc3ccc(F)c(C#N)c3)CC2)C1=O ZINC000108525727 209289300 /nfs/dbraw/zinc/28/93/00/209289300.db2.gz VVGLVTQZJPZFIB-HXUWFJFHSA-N 0 3 359.445 2.548 40 30 FFEBHN COc1ccc2cc(CC(C#N)C(=O)Nc3ccc(F)cc3)c(=O)[nH]c2c1 ZINC000009708993 207283043 /nfs/dbraw/zinc/28/30/43/207283043.db2.gz GCUISVOKXDYXLY-AWEZNQCLSA-N 0 3 365.364 2.997 40 30 FFEBHN CCN(CC)CC#CCOC(=O)[C@](O)(c1cccs1)c1ccccc1 ZINC000003642998 263330621 /nfs/dbraw/zinc/33/06/21/263330621.db2.gz YDVLSGWXSXZBLZ-HXUWFJFHSA-N 0 3 357.475 2.872 40 30 FFEBHN COc1ccc(CN2CC[C@@]3(C[C@@H](Nc4cccc(C#N)n4)CO3)C2)cc1 ZINC000107728715 209278562 /nfs/dbraw/zinc/27/85/62/209278562.db2.gz HQHRUAGYZLHBFA-WIYYLYMNSA-N 0 3 364.449 2.807 40 30 FFEBHN N#Cc1cccc(N[C@@H]2CO[C@]3(CCN(Cc4ccc(F)cc4)C3)C2)n1 ZINC000096047673 209099556 /nfs/dbraw/zinc/09/95/56/209099556.db2.gz XEXRAPJTALDNQM-AZUAARDMSA-N 0 3 352.413 2.938 40 30 FFEBHN C=CCN1CCC2(CC1)C[C@H](NC(=O)c1csnn1)c1ccccc1O2 ZINC000096242787 508211926 /nfs/dbraw/zinc/21/19/26/508211926.db2.gz ONKCDRODGIFRFT-HNNXBMFYSA-N 0 3 370.478 2.812 40 30 FFEBHN C=CCOC[C@@H](O)CN1CCN(C(c2ccccc2)c2ccccc2)CC1 ZINC000022805119 507311905 /nfs/dbraw/zinc/31/19/05/507311905.db2.gz XDUOKOAQPWWUIC-QFIPXVFZSA-N 0 3 366.505 2.957 40 30 FFEBHN C=CCN1CC[C@@]2(CN(Cc3ccccn3)C[C@@H]2c2nccs2)C1=O ZINC000306141271 511762414 /nfs/dbraw/zinc/76/24/14/511762414.db2.gz VQJLCIKYEMYRRD-APWZRJJASA-N 0 3 354.479 2.542 40 30 FFEBHN C=CCN1C[C@@H]2CN(C(=O)c3cnoc3C)CC[C@@]2(c2ccccc2)C1 ZINC000096251771 508213035 /nfs/dbraw/zinc/21/30/35/508213035.db2.gz LHFQJSWEJIARBD-NQIIRXRSSA-N 0 3 351.450 2.885 40 30 FFEBHN CC(C)CN1CCC[C@]2(CCN(S(=O)(=O)c3ccc(C#N)cc3)C2)C1 ZINC000096215298 222080014 /nfs/dbraw/zinc/08/00/14/222080014.db2.gz HNMWBMPCANCSQQ-IBGZPJMESA-N 0 3 361.511 2.691 40 30 FFEBHN C[C@H]1CN(C2CCOCC2)CCN1C(=O)N[C@@H](c1cccnc1)C1CC1 ZINC000330259513 510949165 /nfs/dbraw/zinc/94/91/65/510949165.db2.gz NKHYYWHMRGTASE-HNAYVOBHSA-N 0 3 358.486 2.632 40 30 FFEBHN C=CCN1CCC2(CC1)C[C@@H](NC(=O)c1cnc[nH]1)c1ccccc1O2 ZINC000096079807 210095038 /nfs/dbraw/zinc/09/50/38/210095038.db2.gz JDGMIVGGUBWQIS-MRXNPFEDSA-N 0 3 352.438 2.684 40 30 FFEBHN CN1CCC(N=Nc2nc(Nc3ccccc3)nc(N3CCCC3)n2)CC1 ZINC000006388585 523747715 /nfs/dbraw/zinc/74/77/15/523747715.db2.gz SBDJJZORVQSXPQ-UHFFFAOYSA-N 0 3 366.473 2.709 40 30 FFEBHN CCN1CCC[C@H]1CNC(=O)c1ccc(Oc2ccncc2C#N)cc1 ZINC000685937879 571318968 /nfs/dbraw/zinc/31/89/68/571318968.db2.gz YNHYXVJWYPBJMG-KRWDZBQOSA-N 0 3 350.422 2.960 40 30 FFEBHN C=CCN1CCC2(CC1)C[C@@H](NC(=O)[C@H]1CCCO1)c1ccccc1O2 ZINC000096242786 210094551 /nfs/dbraw/zinc/09/45/51/210094551.db2.gz URENPOLZIGBXDH-IEBWSBKVSA-N 0 3 356.466 2.826 40 30 FFEBHN C=CCN1CC[C@]2(CN(Cc3ccccn3)C[C@H]2c2nccs2)C1=O ZINC000306141273 511762223 /nfs/dbraw/zinc/76/22/23/511762223.db2.gz VQJLCIKYEMYRRD-QFBILLFUSA-N 0 3 354.479 2.542 40 30 FFEBHN C=CCN[C@H]1CN(C(=O)OC(C)(C)C)CC[C@@]1(O)C#Cc1ccccc1 ZINC001547139769 1071921624 /nfs/dbraw/zinc/92/16/24/1071921624.db2.gz GBGITFZYESMIAG-RXVVDRJESA-N 0 3 356.466 2.554 40 30 FFEBHN C=CCN1CCC2(CC1)C[C@H](NC(=O)[C@H]1CCCO1)c1ccccc1O2 ZINC000096242785 210094834 /nfs/dbraw/zinc/09/48/34/210094834.db2.gz URENPOLZIGBXDH-PKOBYXMFSA-N 0 3 356.466 2.826 40 30 FFEBHN COCCN1CC[C@@]2(CCCN(Cc3ccc(F)c(C#N)c3)CC2)C1=O ZINC000108525729 507901129 /nfs/dbraw/zinc/90/11/29/507901129.db2.gz VVGLVTQZJPZFIB-FQEVSTJZSA-N 0 3 359.445 2.548 40 30 FFEBHN CCN(CC)CC#CCOC(=O)[C@@](O)(c1cccs1)c1ccccc1 ZINC000001558426 520567867 /nfs/dbraw/zinc/56/78/67/520567867.db2.gz YDVLSGWXSXZBLZ-FQEVSTJZSA-N 0 3 357.475 2.872 40 30 FFEBHN CCN1CCC[C@@H]1CNC(=O)c1ccc(Oc2ccncc2C#N)cc1 ZINC000685937880 571318924 /nfs/dbraw/zinc/31/89/24/571318924.db2.gz YNHYXVJWYPBJMG-QGZVFWFLSA-N 0 3 350.422 2.960 40 30 FFEBHN CCN1CCC[C@@H]1CNC(=O)c1ccc(Oc2cncc(C#N)c2)cc1 ZINC000685937858 571318933 /nfs/dbraw/zinc/31/89/33/571318933.db2.gz XINCDBQCYMBJGF-QGZVFWFLSA-N 0 3 350.422 2.960 40 30 FFEBHN Cc1cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)c(C)n1-c1ccncc1 ZINC000409348055 513101944 /nfs/dbraw/zinc/10/19/44/513101944.db2.gz QAPCPGBSUWLMOA-UHFFFAOYSA-N 0 3 359.389 2.787 40 30 FFEBHN C=C[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=S)Nc1cc(OC)cc(OC)c1 ZINC000008254581 506636969 /nfs/dbraw/zinc/63/69/69/506636969.db2.gz NYBRFTQPIDCOSA-OFQRWUPVSA-N 0 3 361.511 2.887 40 30 biogenic,in-vitro FFEBHN C#CCN1CCC[C@@](C[C@@H]2CC(c3cccc(F)c3)=NO2)(C(=O)OCC)C1 ZINC000019529987 263375018 /nfs/dbraw/zinc/37/50/18/263375018.db2.gz CVZQEJBBLMDDOH-RXVVDRJESA-N 0 3 372.440 2.987 40 30 FFEBHN N#Cc1ccc(CN2CCC3(CC2)C[C@@H](NC(=O)C2CC2)CCO3)cc1 ZINC000108533672 507901758 /nfs/dbraw/zinc/90/17/58/507901758.db2.gz MYBOUNDRXCMIKA-IBGZPJMESA-N 0 3 353.466 2.598 40 30 FFEBHN CC(C)CN1CCO[C@@]2(CCCC[C@@H]2NC(=O)c2ccc(C#N)cc2)C1 ZINC000306126357 528013966 /nfs/dbraw/zinc/01/39/66/528013966.db2.gz DTKGWZIZGFZSKQ-FPOVZHCZSA-N 0 3 355.482 2.958 40 30 FFEBHN CC(C)CN1CCO[C@@]2(CCCC[C@H]2NC(=O)c2ccc(C#N)cc2)C1 ZINC000306126356 528014150 /nfs/dbraw/zinc/01/41/50/528014150.db2.gz DTKGWZIZGFZSKQ-CTNGQTDRSA-N 0 3 355.482 2.958 40 30 FFEBHN C#CCN1CCC[C@](C[C@@H]2CC(c3cccc(F)c3)=NO2)(C(=O)OCC)C1 ZINC000019529985 220268735 /nfs/dbraw/zinc/26/87/35/220268735.db2.gz CVZQEJBBLMDDOH-GHTZIAJQSA-N 0 3 372.440 2.987 40 30 FFEBHN Cc1noc(C)c1CN1CC[C@@]2(CC(=O)N(c3cccc(C#N)c3)C2)C1 ZINC000096238886 222093795 /nfs/dbraw/zinc/09/37/95/222093795.db2.gz XJOOMTINMLBOHE-HXUWFJFHSA-N 0 3 350.422 2.792 40 30 FFEBHN Cc1noc(C)c1CN1CC[C@]2(CC(=O)N(c3cccc(C#N)c3)C2)C1 ZINC000096238885 222094263 /nfs/dbraw/zinc/09/42/63/222094263.db2.gz XJOOMTINMLBOHE-FQEVSTJZSA-N 0 3 350.422 2.792 40 30 FFEBHN CCOC(=O)C1=C(C)NC(SCC#N)=N[C@@H]1c1ccc(N(C)C)cc1 ZINC000408990091 513096501 /nfs/dbraw/zinc/09/65/01/513096501.db2.gz MJOSVIYMIOYDLF-MRXNPFEDSA-N 0 3 358.467 2.847 40 30 FFEBHN C=C(C)CN1CCN(C(=O)C2CCN(Cc3ccc(F)cc3)CC2)CC1 ZINC000013996203 518605436 /nfs/dbraw/zinc/60/54/36/518605436.db2.gz FJVLYTXKDAYGLP-UHFFFAOYSA-N 0 3 359.489 2.758 40 30 FFEBHN O=C(O[C@H]1CN2CCC1CC2)[C@@](O)(C#Cc1ccccc1)c1ccccc1 ZINC000001640675 506267293 /nfs/dbraw/zinc/26/72/93/506267293.db2.gz IHKNDYGDKUBCFR-JTHBVZDNSA-N 0 3 361.441 2.563 40 30 FFEBHN C#CCN1CCC[C@](C[C@H]2CC(c3ccc(F)cc3)=NO2)(C(=O)OCC)C1 ZINC000019529981 507177393 /nfs/dbraw/zinc/17/73/93/507177393.db2.gz PZUQQNOZIBUKSV-WIYYLYMNSA-N 0 3 372.440 2.987 40 30 FFEBHN CCN1CCC[C@H]1CNC(=O)c1ccc(Oc2cncc(C#N)c2)cc1 ZINC000685937857 571319046 /nfs/dbraw/zinc/31/90/46/571319046.db2.gz XINCDBQCYMBJGF-KRWDZBQOSA-N 0 3 350.422 2.960 40 30 FFEBHN CN(C)/C=N/c1ccc(S(=O)(=O)c2ccc(/N=C\N(C)C)cc2)cc1 ZINC000100701520 206224521 /nfs/dbraw/zinc/22/45/21/206224521.db2.gz XTFUZNKOLZFZEW-LRVMPXQBSA-N 0 3 358.467 2.962 40 30 FFEBHN CCN(CC)CC(C(=O)Nc1c(C)cccc1C)=C(C)NNC(N)=S ZINC000005807632 204225536 /nfs/dbraw/zinc/22/55/36/204225536.db2.gz XHWUYFYYKFGRCQ-HBBMIWKISA-N 0 3 363.531 2.820 40 30 FFEBHN C#CCN1CCC[C@](C[C@@H]2CC(c3ccc(F)cc3)=NO2)(C(=O)OCC)C1 ZINC000019529977 263374234 /nfs/dbraw/zinc/37/42/34/263374234.db2.gz PZUQQNOZIBUKSV-GHTZIAJQSA-N 0 3 372.440 2.987 40 30 FFEBHN C=CCN1C[C@@H]2CN(C(=O)c3ccsc3)CCC[C@]2(C(=O)OCC)C1 ZINC000096055981 508204680 /nfs/dbraw/zinc/20/46/80/508204680.db2.gz KIJUSQFMWILONJ-APWZRJJASA-N 0 3 362.495 2.651 40 30 FFEBHN CC1S/C(=N/S(=O)(=O)c2cccs2)N(c2ccccc2)C1=O ZINC000004538154 204145951 /nfs/dbraw/zinc/14/59/51/204145951.db2.gz SRYVDBSYPNMBBH-SJHSGFPMSA-N 0 3 352.462 2.961 40 30 FFEBHN C#CCN1CCC[C@](C[C@H]2CC(c3cccc(F)c3)=NO2)(C(=O)OCC)C1 ZINC000019529989 507177239 /nfs/dbraw/zinc/17/72/39/507177239.db2.gz CVZQEJBBLMDDOH-WIYYLYMNSA-N 0 3 372.440 2.987 40 30 FFEBHN N#Cc1cccc(N[C@H]2CO[C@@]3(CCN(Cc4ccc(F)cc4)C3)C2)n1 ZINC000096047674 508204120 /nfs/dbraw/zinc/20/41/20/508204120.db2.gz XEXRAPJTALDNQM-QUCCMNQESA-N 0 3 352.413 2.938 40 30 FFEBHN C[C@H]1CN(C2CCOCC2)CCN1C(=O)N[C@H](c1cccnc1)C1CC1 ZINC000330259514 510949623 /nfs/dbraw/zinc/94/96/23/510949623.db2.gz NKHYYWHMRGTASE-KXBFYZLASA-N 0 3 358.486 2.632 40 30 FFEBHN C=CCN1CC[C@]2(CN(Cc3ccncc3)C[C@@H]2c2nccs2)C1=O ZINC000306126423 571151413 /nfs/dbraw/zinc/15/14/13/571151413.db2.gz DVBODPBPLSXPDW-VQIMIIECSA-N 0 3 354.479 2.542 40 30 FFEBHN C=CCN1CC[C@]2(CN(Cc3ccccn3)C[C@@H]2c2nccs2)C1=O ZINC000306141274 511762479 /nfs/dbraw/zinc/76/24/79/511762479.db2.gz VQJLCIKYEMYRRD-VQIMIIECSA-N 0 3 354.479 2.542 40 30 FFEBHN CCCN[C@@H](c1ccc(C=NNC(=N)N)cc1)C(Cl)(Cl)Cl ZINC000031938617 507822468 /nfs/dbraw/zinc/82/24/68/507822468.db2.gz CGHUFJUVOKWNPJ-WTBFLKMWSA-N 0 3 350.681 2.914 40 30 FFEBHN CC(C)CN1CCO[C@]2(CCCC[C@H]2NC(=O)c2ccc(C#N)cc2)C1 ZINC000306126359 571319378 /nfs/dbraw/zinc/31/93/78/571319378.db2.gz DTKGWZIZGFZSKQ-TZIWHRDSSA-N 0 3 355.482 2.958 40 30 FFEBHN C=CCN1CC[C@]2(CN(Cc3cccnc3)C[C@H]2c2nccs2)C1=O ZINC000306142882 511762342 /nfs/dbraw/zinc/76/23/42/511762342.db2.gz XNDUIVNRQKODCG-QFBILLFUSA-N 0 3 354.479 2.542 40 30 FFEBHN C=CCN1C[C@H]2CN(C(=O)c3cnoc3C)CC[C@]2(c2ccccc2)C1 ZINC000107260169 507840304 /nfs/dbraw/zinc/84/03/04/507840304.db2.gz LHFQJSWEJIARBD-GHTZIAJQSA-N 0 3 351.450 2.885 40 30 FFEBHN CCCN[C@@H](c1ccc(C=NNC(=N)N)cc1)C(Cl)(Cl)Cl ZINC000001667983 263144292 /nfs/dbraw/zinc/14/42/92/263144292.db2.gz CGHUFJUVOKWNPJ-FEQLDZPWSA-N 0 3 350.681 2.914 40 30 FFEBHN C=CCN1CCC2(CC1)C[C@H](NC(=O)c1ccnnc1)c1ccccc1O2 ZINC000096242781 508212024 /nfs/dbraw/zinc/21/20/24/508212024.db2.gz SSKHZVBXDZQZTF-SFHVURJKSA-N 0 3 364.449 2.751 40 30 FFEBHN C#CCOc1cccc(CN2CCC(O)(c3ccc4c(c3)OCO4)CC2)c1 ZINC000012188206 506831754 /nfs/dbraw/zinc/83/17/54/506831754.db2.gz HUNBIWJKVDUARI-UHFFFAOYSA-N 0 3 365.429 2.911 40 30 FFEBHN C=CCOC[C@H](O)CN1CCN(C(c2ccccc2)c2ccccc2)CC1 ZINC000022805113 507311194 /nfs/dbraw/zinc/31/11/94/507311194.db2.gz XDUOKOAQPWWUIC-JOCHJYFZSA-N 0 3 366.505 2.957 40 30 FFEBHN C[C@H](C(=O)NC[C@H]1CCCO1)N1CCN(c2ccnc3ccccc32)CC1 ZINC000329637337 512080040 /nfs/dbraw/zinc/08/00/40/512080040.db2.gz YMATYTYMMVYAQL-IAGOWNOFSA-N 0 3 368.481 2.881 40 30 FFEBHN C[C@H](C(=O)NC[C@@H]1CCCO1)N1CCN(c2ccnc3ccccc32)CC1 ZINC000329637339 512080875 /nfs/dbraw/zinc/08/08/75/512080875.db2.gz YMATYTYMMVYAQL-SJORKVTESA-N 0 3 368.481 2.881 40 30 FFEBHN C=CCNCc1ccc(OCc2nnnn2-c2ccc(C)cc2)c(OC)c1 ZINC000007540406 263351953 /nfs/dbraw/zinc/35/19/53/263351953.db2.gz ZAJFHERULLKXML-UHFFFAOYSA-N 0 3 365.437 2.834 40 30 FFEBHN O=C(O[C@H]1CN2CCC1CC2)[C@](O)(C#Cc1ccccc1)c1ccccc1 ZINC000001640676 506267302 /nfs/dbraw/zinc/26/73/02/506267302.db2.gz IHKNDYGDKUBCFR-GMAHTHKFSA-N 0 3 361.441 2.563 40 30 FFEBHN C=CCN1CCC2(CC1)C[C@H](NC(=O)c1cnc[nH]1)c1ccccc1O2 ZINC000096079806 508205649 /nfs/dbraw/zinc/20/56/49/508205649.db2.gz JDGMIVGGUBWQIS-INIZCTEOSA-N 0 3 352.438 2.684 40 30 FFEBHN CCN1CCC[C@H]1CNC(=O)c1cccc(Oc2cncc(C#N)c2)c1 ZINC000685937325 571318945 /nfs/dbraw/zinc/31/89/45/571318945.db2.gz HCHBCPOSVWPBCG-KRWDZBQOSA-N 0 3 350.422 2.960 40 30 FFEBHN C=CCn1cc(CN2CCC(c3cc(N)n4nc(C)cc4n3)CC2)c(C)n1 ZINC000012121577 263369397 /nfs/dbraw/zinc/36/93/97/263369397.db2.gz BDVKHZJHQUKMST-UHFFFAOYSA-N 0 3 365.485 2.690 40 30 FFEBHN CC(C)CN1CCO[C@]2(CCCC[C@@H]2NC(=O)c2ccc(C#N)cc2)C1 ZINC000306126358 571319374 /nfs/dbraw/zinc/31/93/74/571319374.db2.gz DTKGWZIZGFZSKQ-PZJWPPBQSA-N 0 3 355.482 2.958 40 30 FFEBHN CC1S/C(=N/S(=O)(=O)c2cccs2)N(c2ccccc2)C1=O ZINC000006930037 207178929 /nfs/dbraw/zinc/17/89/29/207178929.db2.gz SRYVDBSYPNMBBH-KDGRRTAISA-N 0 3 352.462 2.961 40 30 FFEBHN COc1ccc(CN2CC[C@]3(C[C@H](Nc4cccc(C#N)n4)CO3)C2)cc1 ZINC000096047676 508204730 /nfs/dbraw/zinc/20/47/30/508204730.db2.gz HQHRUAGYZLHBFA-RXVVDRJESA-N 0 3 364.449 2.807 40 30 FFEBHN C=CCN1CC[C@@]2(CN(Cc3ccncc3)C[C@@H]2c2nccs2)C1=O ZINC000306126420 571151344 /nfs/dbraw/zinc/15/13/44/571151344.db2.gz DVBODPBPLSXPDW-APWZRJJASA-N 0 3 354.479 2.542 40 30 FFEBHN [NH2+]=C(Nc1ccccc1C(F)(F)F)Nc1nc2c(c(=O)[n-]1)CCCC2 ZINC000013634104 211044815 /nfs/dbraw/zinc/04/48/15/211044815.db2.gz WJPCDYLTWRUTOZ-UHFFFAOYSA-N 0 3 351.332 2.726 40 30 FFEBHN CN1CCc2nc(SCC(=O)Nc3ccccc3F)c(C#N)cc2C1 ZINC000019683179 211245273 /nfs/dbraw/zinc/24/52/73/211245273.db2.gz JSHZFPOGFZLOMI-UHFFFAOYSA-N 0 3 356.426 2.811 40 30 FFEBHN CC(C)CN1CCC[C@@]2(CCN(S(=O)(=O)c3ccc(C#N)cc3)C2)C1 ZINC000096215300 222079928 /nfs/dbraw/zinc/07/99/28/222079928.db2.gz HNMWBMPCANCSQQ-LJQANCHMSA-N 0 3 361.511 2.691 40 30 FFEBHN C=CCN1CC[C@@]2(CN(Cc3ccccn3)C[C@H]2c2nccs2)C1=O ZINC000306141272 511761993 /nfs/dbraw/zinc/76/19/93/511761993.db2.gz VQJLCIKYEMYRRD-LPHOPBHVSA-N 0 3 354.479 2.542 40 30 FFEBHN C=CCN1CC[C@@]2(CN(Cc3cccnc3)C[C@@H]2c2nccs2)C1=O ZINC000306142880 511762881 /nfs/dbraw/zinc/76/28/81/511762881.db2.gz XNDUIVNRQKODCG-APWZRJJASA-N 0 3 354.479 2.542 40 30 FFEBHN C=CCN1C[C@H]2CN(C(=O)c3cnoc3C)CC[C@@]2(c2ccccc2)C1 ZINC000251997516 518871704 /nfs/dbraw/zinc/87/17/04/518871704.db2.gz LHFQJSWEJIARBD-RXVVDRJESA-N 0 3 351.450 2.885 40 30 FFEBHN C=CCN1CC[C@]2(CN(Cc3cccnc3)C[C@@H]2c2nccs2)C1=O ZINC000306142883 511761527 /nfs/dbraw/zinc/76/15/27/511761527.db2.gz XNDUIVNRQKODCG-VQIMIIECSA-N 0 3 354.479 2.542 40 30 FFEBHN C=CCN1CC[C@@]2(CN(Cc3ccncc3)C[C@H]2c2nccs2)C1=O ZINC000306126421 571151366 /nfs/dbraw/zinc/15/13/66/571151366.db2.gz DVBODPBPLSXPDW-LPHOPBHVSA-N 0 3 354.479 2.542 40 30 FFEBHN COc1ccc(CN2CC[C@@]3(C[C@H](Nc4cccc(C#N)n4)CO3)C2)cc1 ZINC000096047677 508204040 /nfs/dbraw/zinc/20/40/40/508204040.db2.gz HQHRUAGYZLHBFA-GHTZIAJQSA-N 0 3 364.449 2.807 40 30 FFEBHN N#Cc1cccc(N[C@@H]2CO[C@@]3(CCN(Cc4ccc(F)cc4)C3)C2)n1 ZINC000096047675 222000209 /nfs/dbraw/zinc/00/02/09/222000209.db2.gz XEXRAPJTALDNQM-ICSRJNTNSA-N 0 3 352.413 2.938 40 30 FFEBHN C#CCN1CCC[C@@](C[C@H]2CC(c3ccc(F)cc3)=NO2)(C(=O)OCC)C1 ZINC000019529983 507176052 /nfs/dbraw/zinc/17/60/52/507176052.db2.gz PZUQQNOZIBUKSV-NQIIRXRSSA-N 0 3 372.440 2.987 40 30 FFEBHN O=C(O[C@@H]1CN2CCC1CC2)[C@@](O)(C#Cc1ccccc1)c1ccccc1 ZINC000001640677 210149458 /nfs/dbraw/zinc/14/94/58/210149458.db2.gz IHKNDYGDKUBCFR-FYYLOGMGSA-N 0 3 361.441 2.563 40 30 FFEBHN COc1ccc2cc(CC(C#N)C(=O)Nc3ccc(F)cc3)c(=O)[nH]c2c1 ZINC000000883085 210287172 /nfs/dbraw/zinc/28/71/72/210287172.db2.gz GCUISVOKXDYXLY-CQSZACIVSA-N 0 3 365.364 2.997 40 30 FFEBHN C=CCN1CCC2(CC1)C[C@@H](NC(=O)c1csnn1)c1ccccc1O2 ZINC000096242788 222096941 /nfs/dbraw/zinc/09/69/41/222096941.db2.gz ONKCDRODGIFRFT-OAHLLOKOSA-N 0 3 370.478 2.812 40 30 FFEBHN C=C[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=S)Nc1cccc(C(=O)OC)c1 ZINC000008254579 506637144 /nfs/dbraw/zinc/63/71/44/506637144.db2.gz BNOSIYJBNAPLPQ-GRDNDAEWSA-N 0 3 359.495 2.656 40 30 biogenic,in-vitro FFEBHN N#Cc1ccc(CN2CCC3(CC2)C[C@H](NC(=O)C2CC2)CCO3)cc1 ZINC000108533677 507901811 /nfs/dbraw/zinc/90/18/11/507901811.db2.gz MYBOUNDRXCMIKA-LJQANCHMSA-N 0 3 353.466 2.598 40 30 FFEBHN N#Cc1cccc(N[C@H]2CO[C@]3(CCN(Cc4ccc(F)cc4)C3)C2)n1 ZINC000096047672 222000332 /nfs/dbraw/zinc/00/03/32/222000332.db2.gz XEXRAPJTALDNQM-UYAOXDASSA-N 0 3 352.413 2.938 40 30 FFEBHN COCCN1CCCC2(CCN(Cc3ccc(F)c(C#N)c3)CC2)C1=O ZINC000108525027 507901469 /nfs/dbraw/zinc/90/14/69/507901469.db2.gz LARHTLJFZZZFEG-UHFFFAOYSA-N 0 3 359.445 2.548 40 30 FFEBHN C=CCN1C[C@@H]2CN(C(=O)c3ccccc3C)CCC[C@]2(C(=O)OCC)C1 ZINC000585108071 518542048 /nfs/dbraw/zinc/54/20/48/518542048.db2.gz MVQMVYZBFDCDFX-GCJKJVERSA-N 0 3 370.493 2.898 40 30 FFEBHN C#CCN1CCC[C@@](C[C@H]2CC(c3cccc(F)c3)=NO2)(C(=O)OCC)C1 ZINC000019529991 507177673 /nfs/dbraw/zinc/17/76/73/507177673.db2.gz CVZQEJBBLMDDOH-NQIIRXRSSA-N 0 3 372.440 2.987 40 30 FFEBHN O=C(O[C@@H]1CN2CCC1CC2)[C@](O)(C#Cc1ccccc1)c1ccccc1 ZINC000001640678 506265975 /nfs/dbraw/zinc/26/59/75/506265975.db2.gz IHKNDYGDKUBCFR-GGAORHGYSA-N 0 3 361.441 2.563 40 30 FFEBHN C=CCN1CCC2(CC1)C[C@@H](NC(=O)c1ccnnc1)c1ccccc1O2 ZINC000096242782 222097658 /nfs/dbraw/zinc/09/76/58/222097658.db2.gz SSKHZVBXDZQZTF-GOSISDBHSA-N 0 3 364.449 2.751 40 30 FFEBHN CCOC(=O)C1=C(C)NC(SCC#N)=N[C@H]1c1ccc(N(C)C)cc1 ZINC000408990090 513096748 /nfs/dbraw/zinc/09/67/48/513096748.db2.gz MJOSVIYMIOYDLF-INIZCTEOSA-N 0 3 358.467 2.847 40 30 FFEBHN CC(/C=C\c1ccc([N+](=O)[O-])o1)=N/N1C[C@H](CN2CCCCC2)OC1=O ZINC000104331415 222355173 /nfs/dbraw/zinc/35/51/73/222355173.db2.gz XPVPXZXZCUMYNI-FNBGGZJISA-N 0 3 362.386 2.884 40 30 FFEBHN Cc1cc(C(=O)N2CCC(N3CCc4ccccc4C3)CC2)ncc1C#N ZINC000582225952 518646169 /nfs/dbraw/zinc/64/61/69/518646169.db2.gz SAAZVYOPVPXEJM-UHFFFAOYSA-N 0 3 360.461 2.925 40 30 FFEBHN