smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name N#Cc1ccc([C@H](c2cccnc2)N2CCC(NC(=O)c3ccn[nH]3)CC2)cc1 ZINC000072100992 205303165 /nfs/dbraw/zinc/30/31/65/205303165.db2.gz WLNYBPMJTVBYMQ-OAQYLSRUSA-N 0 1 386.459 2.660 1 30 GFEFMN CC(=NN=C1N=C2N=c3ccccc3=N[C@@H]2S1)c1[nH]c(-c2ccccc2)nc1C ZINC000071418522 205282773 /nfs/dbraw/zinc/28/27/73/205282773.db2.gz BECQWTSXACRHBE-ZNQPLXEFSA-N 0 1 399.483 2.890 1 30 GFEFMN O=C1NC(=O)[C@](CC#Cc2ccc(F)cc2)(S(=O)(=O)c2ccccc2)S1 ZINC000039141587 206193966 /nfs/dbraw/zinc/19/39/66/206193966.db2.gz TXDFFYPKIIXQRK-SFHVURJKSA-N 0 1 389.429 2.721 1 30 GFEFMN C#Cc1ccccc1NC(=O)c1cc(=O)c2cccc(NS(C)(=O)=O)c2[nH]1 ZINC000095588172 206217783 /nfs/dbraw/zinc/21/77/83/206217783.db2.gz YTOIJIAKOSLRLX-UHFFFAOYSA-N 0 1 381.413 2.546 1 30 GFEFMN N#Cc1ccc(Cn2cncc2CN[C@H]2CCN(CCc3ccccc3)C2=O)cc1 ZINC000013863848 581100986 /nfs/dbraw/zinc/10/09/86/581100986.db2.gz CFMXTSHLOSTNDP-QHCPKHFHSA-N 0 1 399.498 2.736 1 30 GFEFMN N#Cc1ccc([C@@H](c2cccnc2)N2CCC(NC(=O)c3ccn[nH]3)CC2)cc1 ZINC000072100993 205302840 /nfs/dbraw/zinc/30/28/40/205302840.db2.gz WLNYBPMJTVBYMQ-NRFANRHFSA-N 0 1 386.459 2.660 1 30 GFEFMN CN(C)S(=O)(=O)c1ccc(-c2csc(N=NCc3ccco3)n2)cc1 ZINC000013133168 521973573 /nfs/dbraw/zinc/97/35/73/521973573.db2.gz GWCXEFGKGPBFIY-YVLHZVERSA-N 0 1 376.463 2.521 1 30 GFEFMN C[C@H](O)c1cccc(NS(=O)(=O)c2ccc(-c3ccc(C#N)cc3)cc2)n1 ZINC000096258207 208294850 /nfs/dbraw/zinc/29/48/50/208294850.db2.gz XLTLFFJHEWSEJG-AWEZNQCLSA-N 0 1 379.441 2.896 1 30 GFEFMN CS(=O)(=O)c1ccc(Cc2n[nH]c(=S)n2N=Cc2ccccc2F)cc1 ZINC000098081969 208368056 /nfs/dbraw/zinc/36/80/56/208368056.db2.gz ZFFYFXYBYIXHIB-YBFXNURJSA-N 0 1 390.465 2.956 1 30 GFEFMN O=C1c2nc[nH]c2C(=O)C(Cl)=C1Nc1ccc(I)cc1 ZINC000027183848 207324897 /nfs/dbraw/zinc/32/48/97/207324897.db2.gz VXUHEAIMNAGXNA-UHFFFAOYSA-N 0 1 399.575 2.956 1 30 GFEFMN O=C1c2nc[nH]c2C(=O)C(Nc2ccc(I)cc2)=C1Cl ZINC000027183848 207324899 /nfs/dbraw/zinc/32/48/99/207324899.db2.gz VXUHEAIMNAGXNA-UHFFFAOYSA-N 0 1 399.575 2.956 1 30 GFEFMN CS(=O)(=O)c1ccc(Cc2n[nH]c(=S)n2N=Cc2cccs2)cc1 ZINC000098083887 208368616 /nfs/dbraw/zinc/36/86/16/208368616.db2.gz YIBPPJUFJJMKMO-MHWRWJLKSA-N 0 1 378.504 2.879 1 30 GFEFMN C=CCN1CCC[C@H]1CNC(=O)c1cc(Br)cc(OC)c1OC ZINC000028876506 206255566 /nfs/dbraw/zinc/25/55/66/206255566.db2.gz FKUQSZKJDBSUAF-ZDUSSCGKSA-N 0 1 383.286 2.847 1 30 GFEFMN Cc1[nH]n(-c2ccccc2)c(=O)c1C=Nc1ccc(S(=O)(=O)N(C)C)cc1 ZINC000013125977 210051791 /nfs/dbraw/zinc/05/17/91/210051791.db2.gz ZFHMZFUSQNOGEZ-DEDYPNTBSA-N 0 1 384.461 2.887 1 30 GFEFMN C=CCOC(=O)N[C@@H](CC(=O)[O-])C(=O)C[NH2+]C(c1ccccc1)c1ccccc1 ZINC000029212808 209180120 /nfs/dbraw/zinc/18/01/20/209180120.db2.gz AHDRMQFVVNWSJC-SFHVURJKSA-N 0 1 396.443 2.690 1 30 GFEFMN C=CC[N@@H+]1CCC[C@H]1CNC(=O)c1c([O-])c(Br)cc(OC)c1OC ZINC000034343074 209182929 /nfs/dbraw/zinc/18/29/29/209182929.db2.gz GKZQXGJWJBZSMC-NSHDSACASA-N 0 1 399.285 2.552 1 30 GFEFMN C=CCN1CCC[C@H]1CNC(=O)c1c(O)c(OC)cc(Br)c1OC ZINC000034343076 209182554 /nfs/dbraw/zinc/18/25/54/209182554.db2.gz QSMBPKWYIRFETR-NSHDSACASA-N 0 1 399.285 2.552 1 30 GFEFMN CCOc1ccccc1N1CCN(CCCN=C(NC#N)c2ccccn2)CC1 ZINC000082154952 136174088 /nfs/dbraw/zinc/17/40/88/136174088.db2.gz NHUMMWMTKRGTLW-UHFFFAOYSA-N 0 1 392.507 2.510 1 30 GFEFMN COc1ccc(C2=CC(=O)C3=C(O)C(OC)=C(OC)C(OC)[C@@H]3O2)cc1OC ZINC000085646355 291121001 /nfs/dbraw/zinc/12/10/01/291121001.db2.gz KTKSCQYCVKKLIP-NVXWUHKLSA-N 0 1 390.388 2.563 1 30 biogenic,in-vitro GFEFMN CC(C)NC(=O)[N-]S(=O)(=O)c1ccc(OCCCC[NH+]2CCCCC2)cc1 ZINC000084632242 222317473 /nfs/dbraw/zinc/31/74/73/222317473.db2.gz ULBVTLJLKMZRBO-UHFFFAOYSA-N 0 1 397.541 2.932 1 30 GFEFMN CC(C)NC([O-])=NS(=O)(=O)c1ccc(OCCCC[NH+]2CCCCC2)cc1 ZINC000084632242 222317474 /nfs/dbraw/zinc/31/74/74/222317474.db2.gz ULBVTLJLKMZRBO-UHFFFAOYSA-N 0 1 397.541 2.932 1 30 GFEFMN S=C(N=C1NC[C@@H](CN2CCN(c3ccccc3)CC2)O1)Nc1ccccc1 ZINC000005581453 204141065 /nfs/dbraw/zinc/14/10/65/204141065.db2.gz PXKDGDIVNXNKHC-IBGZPJMESA-N 0 1 395.532 2.550 1 30 GFEFMN CC(=NN=C1N=C2N=c3ccccc3=N[C@H]2S1)c1[nH]c(-c2ccccc2)nc1C ZINC000071418523 205283151 /nfs/dbraw/zinc/28/31/51/205283151.db2.gz BECQWTSXACRHBE-LBTYRSGZSA-N 0 1 399.483 2.890 1 30 GFEFMN CC(C)NC(=O)[N-]S(=O)(=O)c1ccc(OCCC[NH+]2CCCCC2)cc1 ZINC000084597118 208093174 /nfs/dbraw/zinc/09/31/74/208093174.db2.gz JACKXAFKSPMKCX-UHFFFAOYSA-N 0 1 383.514 2.542 1 30 GFEFMN CCOC(=O)c1sc(NN=CC2=C(Cl)c3ccccc3CC2)nc1O ZINC000101111402 208387540 /nfs/dbraw/zinc/38/75/40/208387540.db2.gz GJZWCAJPCLKEDC-MRGVZLDZSA-N 0 1 377.853 2.719 1 30 GFEFMN CN1CCN(c2ccc(NC(=O)c3cc(C#N)c[nH]3)c(N3CCCCC3)c2)CC1 ZINC000029039476 207353618 /nfs/dbraw/zinc/35/36/18/207353618.db2.gz NZRFILSWDBFAQV-UHFFFAOYSA-N 0 1 392.507 2.881 1 30 GFEFMN CS(=O)(=O)c1ccc(Cc2n[nH]c(=S)n2N=Cc2ccc(F)cc2)cc1 ZINC000098081970 208367009 /nfs/dbraw/zinc/36/70/09/208367009.db2.gz QJRMKAYJQJWOLA-YBFXNURJSA-N 0 1 390.465 2.956 1 30 GFEFMN N#Cc1ccc(CCN2CCN(CCc3ccc4c(c3)COC4=O)CC2)cc1 ZINC000095561227 208232790 /nfs/dbraw/zinc/23/27/90/208232790.db2.gz ITKLWGVJMIJZNQ-UHFFFAOYSA-N 0 1 375.472 2.631 1 30 GFEFMN C#Cc1ccc2c(c1)c(-c1ccc[nH]c1=O)c(C(=O)[O-])n2Cc1cc[nH+]c(N)c1 ZINC000059150698 212060324 /nfs/dbraw/zinc/06/03/24/212060324.db2.gz MXTFAAKMGJSSBD-UHFFFAOYSA-N 0 1 384.395 2.702 1 30 GFEFMN O=C1NC(=O)[C@@](CC#Cc2ccccc2)(S(=O)(=O)c2ccc(F)cc2)S1 ZINC000040465072 212041385 /nfs/dbraw/zinc/04/13/85/212041385.db2.gz BJOYTFALBRCVEI-GOSISDBHSA-N 0 1 389.429 2.721 1 30 GFEFMN O=C1NC(=O)[C@](CC#Cc2ccccc2)(S(=O)(=O)c2ccc(F)cc2)S1 ZINC000040465071 212041135 /nfs/dbraw/zinc/04/11/35/212041135.db2.gz BJOYTFALBRCVEI-SFHVURJKSA-N 0 1 389.429 2.721 1 30 GFEFMN CC(C)c1cccc(C(C)C)c1OC(=O)[N-]S(=O)(=O)N1CC[NH+](C)CC1 ZINC000013747580 210088602 /nfs/dbraw/zinc/08/86/02/210088602.db2.gz CGTKWYNATIKFKR-UHFFFAOYSA-N 0 1 383.514 2.718 1 30 GFEFMN C[C@@H](O)c1cccc(NS(=O)(=O)c2ccc(-c3ccc(C#N)cc3)cc2)n1 ZINC000096258208 211325462 /nfs/dbraw/zinc/32/54/62/211325462.db2.gz XLTLFFJHEWSEJG-CQSZACIVSA-N 0 1 379.441 2.896 1 30 GFEFMN Cn1c(N2CCN(Cc3ccccc3)CC2)nc(-c2ccccc2)c(C#N)c1=O ZINC000096911100 136187760 /nfs/dbraw/zinc/18/77/60/136187760.db2.gz TYSRIGUUUQSPKL-UHFFFAOYSA-N 0 1 385.471 2.641 1 30 GFEFMN N#Cc1ccc(OCCOc2ccc(C=C3C(=O)NC(=O)NC3=O)cc2)cc1 ZINC000040424782 581100615 /nfs/dbraw/zinc/10/06/15/581100615.db2.gz MNCKLTMXSGWKTH-UHFFFAOYSA-N 0 1 377.356 2.606 1 30 GFEFMN CC(C)NC(=O)[N-]S(=O)(=O)c1ccc(OCCCC[NH+]2CCCC2)cc1 ZINC000084603132 222318805 /nfs/dbraw/zinc/31/88/05/222318805.db2.gz QLZIXVQVKSLLGB-UHFFFAOYSA-N 0 1 383.514 2.542 1 30 GFEFMN CC(C)NC([O-])=NS(=O)(=O)c1ccc(OCCCC[NH+]2CCCC2)cc1 ZINC000084603132 222318807 /nfs/dbraw/zinc/31/88/07/222318807.db2.gz QLZIXVQVKSLLGB-UHFFFAOYSA-N 0 1 383.514 2.542 1 30 GFEFMN