smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1S(=O)(=O)Nc1ccc(F)cc1 ZINC000021010320 530570134 /nfs/dbraw/zinc/57/01/34/530570134.db2.gz GIFPPHKBDRGART-CQSZACIVSA-N 0 2 387.458 1.799 40 0 GDABLN Cn1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Cl)nn3)cc2)n1 ZINC000002764850 203961156 /nfs/dbraw/zinc/96/11/56/203961156.db2.gz QOHTXFIQIYWDSP-UHFFFAOYSA-N 0 2 392.828 1.917 40 0 GDABLN CN(C)S(=O)(=O)c1ccc(CCc2nc(N)cc(SCC(=O)[O-])[nH+]2)cc1 ZINC000049470255 205128234 /nfs/dbraw/zinc/12/82/34/205128234.db2.gz FBGXSXKJPGJNKL-UHFFFAOYSA-N 0 2 396.494 1.271 40 0 GDABLN O=C([O-])C[NH+]1CCN([C@H](CS(=O)(=O)c2ccccc2)c2ccccc2)CC1 ZINC000073633187 222271358 /nfs/dbraw/zinc/27/13/58/222271358.db2.gz WOLJXWFXXYEEEC-LJQANCHMSA-N 0 2 388.489 1.904 40 0 GDABLN Cc1nc(NS(=O)(=O)c2cc3oc(=O)[nH]c3cc2C)sc1C(=O)N(C)C ZINC000223323079 570458499 /nfs/dbraw/zinc/45/84/99/570458499.db2.gz HRFUWECQJKVTJG-UHFFFAOYSA-N 0 2 396.450 1.697 40 0 GDABLN O=C([O-])[C@H]1[C@H]2CC[C@H](C2)[C@@H]1C(=O)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000006741050 204198576 /nfs/dbraw/zinc/19/85/76/204198576.db2.gz WGOLIZUAAFLXMG-PDWMJMLSSA-N 0 2 386.448 1.806 40 0 GDABLN CCc1ccc(CN2CC[NH+]([C@@H]3CCCCN(CC(=O)[O-])C3=O)CC2)s1 ZINC000643874980 570671710 /nfs/dbraw/zinc/67/17/10/570671710.db2.gz IAXTUAUTIHRUED-QGZVFWFLSA-N 0 2 379.526 1.894 40 0 GDABLN CCCSC1=NC(=O)C2=c3ccccc3=NC(=C(O)c3ccccc3)N2N1 ZINC000588226235 570744871 /nfs/dbraw/zinc/74/48/71/570744871.db2.gz LKZNPJASPRLDSB-SFHVURJKSA-N 0 2 378.457 1.483 40 0 GDABLN Cc1ccc(NC(=O)CN2C(=O)S[C@@H]([C@@H]3SC(=O)NC3=O)C2=O)cc1 ZINC000101375834 530823731 /nfs/dbraw/zinc/82/37/31/530823731.db2.gz QPNDQUCAYYKUMS-QWRGUYRKSA-N 0 2 379.419 1.349 40 0 GDABLN Cc1ccc(NC(=O)CN2C(=O)S[C@@H]([C@H]3SC(=O)NC3=O)C2=O)cc1 ZINC000065090486 205211103 /nfs/dbraw/zinc/21/11/03/205211103.db2.gz QPNDQUCAYYKUMS-MNOVXSKESA-N 0 2 379.419 1.349 40 0 GDABLN COC(=O)c1ccc(OC)c(NS(=O)(=O)c2ccc(S(C)(=O)=O)cc2)c1 ZINC000223673125 206004701 /nfs/dbraw/zinc/00/47/01/206004701.db2.gz DLWHGPUHXRVOFN-UHFFFAOYSA-N 0 2 399.446 1.686 40 0 GDABLN COc1ccccc1NC(=O)CN1C(=O)S[C@H]([C@@H]2SC(=O)NC2=O)C1=O ZINC000101375865 570283127 /nfs/dbraw/zinc/28/31/27/570283127.db2.gz MTDITGNPUJYNMH-WDEREUQCSA-N 0 2 395.418 1.049 40 0 GDABLN CCn1cc(S(=O)(=O)N[C@@H](c2cc(=O)n3[nH]c(C)cc3n2)C(C)C)cn1 ZINC000019525100 570996891 /nfs/dbraw/zinc/99/68/91/570996891.db2.gz UIENUNZATINNMV-MRXNPFEDSA-N 0 2 378.458 1.635 40 0 GDABLN Cc1c(S(=O)(=O)N[C@H](C)c2cc(=O)n3[nH]c(C(C)(C)C)cc3n2)cnn1C ZINC000100217793 570269143 /nfs/dbraw/zinc/26/91/43/570269143.db2.gz JAQDPQGHQWBBCE-SNVBAGLBSA-N 0 2 392.485 1.814 40 0 GDABLN Cc1ccc(-n2c(=O)[nH]c(C(=O)[O-])c(C[NH+]3CCOCC3)c2=O)cc1Cl ZINC000222668254 570419632 /nfs/dbraw/zinc/41/96/32/570419632.db2.gz KTOJQBMSWHVMCV-UHFFFAOYSA-N 0 2 379.800 1.018 40 0 GDABLN Cc1cc(=O)n2nc(CC(=O)NCC3(c4ccccc4F)CCOCC3)[nH]c2n1 ZINC000019117381 570957161 /nfs/dbraw/zinc/95/71/61/570957161.db2.gz REZDEQDEYYXVEN-UHFFFAOYSA-N 0 2 399.426 1.685 40 0 GDABLN Cc1cc2nc([C@H](C)NC(=O)[C@H]3CC(=O)N(Cc4cccnc4)C3)cc(=O)n2[nH]1 ZINC000019129642 570957772 /nfs/dbraw/zinc/95/77/72/570957772.db2.gz ICCLMXCWWAZYGO-ZFWWWQNUSA-N 0 2 394.435 1.364 40 0 GDABLN CCc1c(C)nn2c1[nH]c([C@@H]1CCN(C(=O)COC[C@@H]3CCCO3)C1)cc2=O ZINC000012276423 204388265 /nfs/dbraw/zinc/38/82/65/204388265.db2.gz FPSKWTMTACYZRV-CABCVRRESA-N 0 2 388.468 1.817 40 0 GDABLN CCc1c(C)[nH]n2c1nc([C@@H]1CCN(C(=O)COC[C@@H]3CCCO3)C1)cc2=O ZINC000012276423 204388268 /nfs/dbraw/zinc/38/82/68/204388268.db2.gz FPSKWTMTACYZRV-CABCVRRESA-N 0 2 388.468 1.817 40 0 GDABLN Cc1nc(NS(=O)(=O)c2ccc3[nH]c(=O)oc3c2)sc1C(=O)N(C)C ZINC000041594387 205079946 /nfs/dbraw/zinc/07/99/46/205079946.db2.gz HEERTKNQQUSJLM-UHFFFAOYSA-N 0 2 382.423 1.389 40 0 GDABLN CC(C)(C)OC[C@H]([NH2+]C1(CNC(=O)OCc2ccccc2)COC1)C(=O)[O-] ZINC000306145661 206208260 /nfs/dbraw/zinc/20/82/60/206208260.db2.gz MLPINHHSKVMFLF-HNNXBMFYSA-N 0 2 380.441 1.540 40 0 GDABLN Cc1cccc(NC(=O)CN2C(=O)S[C@H]([C@@H]3SC(=O)NC3=O)C2=O)c1 ZINC000101375831 530823699 /nfs/dbraw/zinc/82/36/99/530823699.db2.gz CSEAQGMLWDHINI-WDEREUQCSA-N 0 2 379.419 1.349 40 0 GDABLN Cc1ccc(F)c(NC(=O)C[N@@H+]2C[C@@H](O)[C@H](Oc3cccc(C(=O)[O-])c3)C2)c1 ZINC000257302733 206177004 /nfs/dbraw/zinc/17/70/04/206177004.db2.gz SECJRAGKYCXFJY-QZTJIDSGSA-N 0 2 388.395 1.895 40 0 GDABLN Cc1ccc(F)c(NC(=O)C[N@H+]2C[C@@H](O)[C@H](Oc3cccc(C(=O)[O-])c3)C2)c1 ZINC000257302733 206177009 /nfs/dbraw/zinc/17/70/09/206177009.db2.gz SECJRAGKYCXFJY-QZTJIDSGSA-N 0 2 388.395 1.895 40 0 GDABLN O=C([O-])COCC(=O)N1Cc2[nH+]c[nH]c2C[C@H]1c1nc(Cc2ccccc2)no1 ZINC000015675954 560094941 /nfs/dbraw/zinc/09/49/41/560094941.db2.gz YHWVKUAIUVBBLC-HNNXBMFYSA-N 0 2 397.391 1.111 40 0 biogenic,in-vitro GDABLN C[N@@H+]1C[C@@H](NC(=O)CCC(=O)[O-])C[C@H]1c1nc(-c2ccc3c(c2)OCO3)no1 ZINC000012530057 560212956 /nfs/dbraw/zinc/21/29/56/560212956.db2.gz ANNGJOSOHGERMR-RYUDHWBXSA-N 0 2 388.380 1.192 40 0 biogenic,in-vitro GDABLN C[N@H+]1C[C@@H](NC(=O)CCC(=O)[O-])C[C@H]1c1nc(-c2ccc3c(c2)OCO3)no1 ZINC000012530057 560212957 /nfs/dbraw/zinc/21/29/57/560212957.db2.gz ANNGJOSOHGERMR-RYUDHWBXSA-N 0 2 388.380 1.192 40 0 biogenic,in-vitro GDABLN Cc1nonc1CC(=O)N1CCC[C@H](c2cc3nc4c(c(=O)n3[nH]2)CCCC4)C1 ZINC000100138532 570267137 /nfs/dbraw/zinc/26/71/37/570267137.db2.gz RGGWPEWKNSXSOC-ZDUSSCGKSA-N 0 2 396.451 1.954 40 0 GDABLN C[C@H](NC(=O)C[C@H]1CCS(=O)(=O)C1)c1cc(=O)n2[nH]c(C(C)(C)C)cc2n1 ZINC000100217759 570269124 /nfs/dbraw/zinc/26/91/24/570269124.db2.gz QQNWAKWTSRMIIL-NWDGAFQWSA-N 0 2 394.497 1.734 40 0 GDABLN Cc1c(C(=O)C=C(O)C(=O)Nc2ccc(Cl)cc2)[n+]([O-])c2ccccc2[n+]1[O-] ZINC000100742376 570275930 /nfs/dbraw/zinc/27/59/30/570275930.db2.gz DDQHTZFMSGAPTM-UHFFFAOYSA-N 0 2 399.790 1.849 40 0 GDABLN O=C(Nc1ccc(F)cc1)c1cc(S(=O)(=O)N2CCOCC2)ccc1O ZINC000027986197 570422256 /nfs/dbraw/zinc/42/22/56/570422256.db2.gz VWCIDYFYTHRKPG-UHFFFAOYSA-N 0 2 380.397 1.805 40 0 GDABLN CCOC(=O)c1c2c(sc1Nc1nc3nonc3n3nnnc13)CCCC2 ZINC000016687734 570930727 /nfs/dbraw/zinc/93/07/27/570930727.db2.gz WEXMOKASDRATEX-UHFFFAOYSA-N 0 2 386.397 1.916 40 0 GDABLN Cc1cc2nc([C@@H](C)NC(=O)[C@@H]3CC(=O)N(Cc4cccnc4)C3)cc(=O)n2[nH]1 ZINC000019129647 570957985 /nfs/dbraw/zinc/95/79/85/570957985.db2.gz ICCLMXCWWAZYGO-UKRRQHHQSA-N 0 2 394.435 1.364 40 0 GDABLN Cc1nn2c(nc(C)c(CCC(=O)Nc3ccc4c(c3)N(C)CCC4)c2=O)[nH]1 ZINC000019716651 571038591 /nfs/dbraw/zinc/03/85/91/571038591.db2.gz PGFXRICEEKBLEV-UHFFFAOYSA-N 0 2 380.452 1.988 40 0 GDABLN Cc1ccccc1NC(=O)CN1C(=O)S[C@@H]([C@@H]2SC(=O)NC2=O)C1=O ZINC000101375824 205621192 /nfs/dbraw/zinc/62/11/92/205621192.db2.gz WRBDKOTZKFYJJT-QWRGUYRKSA-N 0 2 379.419 1.349 40 0 GDABLN CCOC(=O)CSC1=NN[C@@](C)(c2c(O)c3ccccc3n(CC)c2=O)N1 ZINC000102474384 570289316 /nfs/dbraw/zinc/28/93/16/570289316.db2.gz RRKRTZNAOQUVGB-SFHVURJKSA-N 0 2 390.465 1.660 40 0 GDABLN CC(C)(C)OC(=O)N1CCC2(CC1)[NH2+]C1(CCCCC1)C(=O)N2CC(=O)[O-] ZINC000012357242 570398254 /nfs/dbraw/zinc/39/82/54/570398254.db2.gz RBFQUTGSCBDTBL-UHFFFAOYSA-N 0 2 381.473 1.933 40 0 GDABLN CCSC1=NC(=O)C2=c3ccccc3=NC(=C(O)c3ccc(OC)cc3)N2N1 ZINC000588224950 570744118 /nfs/dbraw/zinc/74/41/18/570744118.db2.gz BOFLMPNVNXIMRN-GOSISDBHSA-N 0 2 394.456 1.102 40 0 GDABLN COc1ccc(NC(=O)CN2C(=O)S[C@@H]([C@H]3SC(=O)NC3=O)C2=O)cc1 ZINC000065090504 205210515 /nfs/dbraw/zinc/21/05/15/205210515.db2.gz LOGMKXVTFRKHHW-MNOVXSKESA-N 0 2 395.418 1.049 40 0 GDABLN Cc1ccccc1NC(=O)CN1C(=O)S[C@@H]([C@H]2SC(=O)NC2=O)C1=O ZINC000065090480 205211078 /nfs/dbraw/zinc/21/10/78/205211078.db2.gz WRBDKOTZKFYJJT-MNOVXSKESA-N 0 2 379.419 1.349 40 0 GDABLN COc1ccc(S(=O)(=O)Nc2nc(C)c(C(=O)N(C)C)s2)cc1OC ZINC000032610163 206091125 /nfs/dbraw/zinc/09/11/25/206091125.db2.gz TUDIJDSUEBFDBY-UHFFFAOYSA-N 0 2 385.467 1.971 40 0 GDABLN CCCCSC1=NC(=O)C2=c3ccccc3=NC(=C(O)c3ccccc3)N2N1 ZINC000588228249 570745519 /nfs/dbraw/zinc/74/55/19/570745519.db2.gz MOSHXSSLHLLNBT-LJQANCHMSA-N 0 2 392.484 1.873 40 0 GDABLN CCOC(=O)c1ccc(N[C@H](c2ccccc2)c2c(O)[nH]c(=O)[nH]c2=O)cc1 ZINC000008703384 204282967 /nfs/dbraw/zinc/28/29/67/204282967.db2.gz LPQWILUJEBQNIT-MRXNPFEDSA-N 0 2 381.388 1.999 40 0 GDABLN CCc1c(C)nc2cc([C@@H]3CCCN(C(=O)CN4C(=O)CCC4=O)C3)[nH]n2c1=O ZINC000100138444 570267189 /nfs/dbraw/zinc/26/71/89/570267189.db2.gz RCIWHTZIXYFACF-CYBMUJFWSA-N 0 2 399.451 1.161 40 0 GDABLN O=C(CCn1cncn1)N1CCC[C@@H](c2cc3nc4c(c(=O)n3[nH]2)CCCC4)C1 ZINC000100138553 570267267 /nfs/dbraw/zinc/26/72/67/570267267.db2.gz RYYOKMNPUABVLX-CQSZACIVSA-N 0 2 395.467 1.702 40 0 GDABLN O=C([O-])[C@@H]1[C@@H](C(=O)N2CC[NH+](Cc3ccc(Cl)cc3)CC2)[C@H]2CC[C@@H]1O2 ZINC000006829078 570286945 /nfs/dbraw/zinc/28/69/45/570286945.db2.gz IQWARWRNUFECRK-QZWWFDLISA-N 0 2 378.856 1.862 40 0 GDABLN CC(=O)Nc1ccc(S(=O)(=O)Nc2nc(C)c(C(=O)N(C)C)s2)cc1 ZINC000005924942 204157259 /nfs/dbraw/zinc/15/72/59/204157259.db2.gz GXCCSHXKCWJBSK-UHFFFAOYSA-N 0 2 382.467 1.913 40 0 GDABLN COc1ccc(-c2noc([C@@H]3Cc4[nH]c[nH+]c4CN3C(=O)CCC(=O)[O-])n2)cc1 ZINC000015675979 560094698 /nfs/dbraw/zinc/09/46/98/560094698.db2.gz FOBGEQONEVXIOA-HNNXBMFYSA-N 0 2 397.391 1.959 40 0 biogenic,in-vitro GDABLN COc1ccc(-c2noc([C@@H]3Cc4[nH+]c[nH]c4CN3C(=O)CCC(=O)[O-])n2)cc1 ZINC000015675979 560094699 /nfs/dbraw/zinc/09/46/99/560094699.db2.gz FOBGEQONEVXIOA-HNNXBMFYSA-N 0 2 397.391 1.959 40 0 biogenic,in-vitro GDABLN O=C(CN1CCCC1=O)N1CCC[C@@H](c2cc3nc4c(c(=O)n3[nH]2)CCCC4)C1 ZINC000100138565 570267226 /nfs/dbraw/zinc/26/72/26/570267226.db2.gz ZUJLUEWUDOJYFB-CQSZACIVSA-N 0 2 397.479 1.642 40 0 GDABLN CCOC(=O)c1sc(NS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)nc1C ZINC000223282815 570455780 /nfs/dbraw/zinc/45/57/80/570455780.db2.gz LHZZMYKKIMPYEH-UHFFFAOYSA-N 0 2 397.434 1.874 40 0 GDABLN COC(=O)CSc1nn2c(nc(-c3ccc(OC)c(OC)c3)cc2=O)[nH]1 ZINC000010338655 570788770 /nfs/dbraw/zinc/78/87/70/570788770.db2.gz SYTNLELRAVDBOC-UHFFFAOYSA-N 0 2 376.394 1.367 40 0 GDABLN CCOC(=O)c1sc(NS(=O)(=O)c2ccc(C)c(C(N)=O)c2)nc1C ZINC000223282274 531029012 /nfs/dbraw/zinc/02/90/12/531029012.db2.gz QUEQMAIJCIEUHH-UHFFFAOYSA-N 0 2 383.451 1.836 40 0 GDABLN COC(=O)C[C@]1(C(=O)OC)Nc2cc(Cl)c(Cl)cc2S(=O)(=O)N1O ZINC000005022853 204103865 /nfs/dbraw/zinc/10/38/65/204103865.db2.gz HXJIDAFJSVKUFH-LBPRGKRZSA-N 0 2 399.208 1.231 40 0 GDABLN CCc1nnc(Nc2cc([C@@H]3CCCN3S(=O)(=O)N(C)C)nc(C)n2)s1 ZINC000072360309 205334018 /nfs/dbraw/zinc/33/40/18/205334018.db2.gz RSCZDKNZYNCSML-LBPRGKRZSA-N 0 2 397.530 1.886 40 0 GDABLN Cc1cc(N2CCC[C@@](O)(CN(C)C(=O)/C=C/C(=O)[O-])C2)c2cnccc2[nH+]1 ZINC000257285744 206172458 /nfs/dbraw/zinc/17/24/58/206172458.db2.gz PIPKNPAPGZGUPH-DPZZJQGRSA-N 0 2 384.436 1.369 40 0 GDABLN Nc1nc(N)c2c([nH+]1)O[C@@]1(C2)CCCN(C(=O)c2ccccc2C(=O)[O-])CC1 ZINC000257276927 206170687 /nfs/dbraw/zinc/17/06/87/206170687.db2.gz NVSLGMJLUIEXKU-IBGZPJMESA-N 0 2 383.408 1.339 40 0 GDABLN Nc1nc2c(c(N)[nH+]1)C[C@@]1(CCCN(C(=O)c3ccccc3C(=O)[O-])CC1)O2 ZINC000257276927 206170691 /nfs/dbraw/zinc/17/06/91/206170691.db2.gz NVSLGMJLUIEXKU-IBGZPJMESA-N 0 2 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