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(OCC[NH+]2CCC([N@@H+]3CCC[C@H]3C(N)=O)CC2)cc1 ZINC000104069363 138299624 /nfs/dbraw/zinc/29/96/24/138299624.db2.gz XYDBCFWQYCFLEQ-SFHVURJKSA-N 0 2 342.443 1.351 50 30 EDEALN COCC/N=C1/NC(=O)C(CC(=O)Nc2cccc(Cl)c2)S1 ZINC000007882740 236885351 /nfs/dbraw/zinc/88/53/51/236885351.db2.gz HTFIEBANQAFWGQ-NSHDSACASA-N 0 2 341.820 1.903 50 30 EDEALN COCC/N=C1/NC(=O)[C@H](CC(=O)Nc2cccc(Cl)c2)S1 ZINC000007882740 236885363 /nfs/dbraw/zinc/88/53/63/236885363.db2.gz HTFIEBANQAFWGQ-NSHDSACASA-N 0 2 341.820 1.903 50 30 EDEALN CC/C(=N\c1ccc2c(c1)CCC2)c1c(O)n(C)c(=O)n(C)c1=O ZINC000102442968 204038526 /nfs/dbraw/zinc/03/85/26/204038526.db2.gz POHSMFAOHXRURC-XMHGGMMESA-N 0 2 327.384 1.809 50 30 EDEALN COc1ccc(-c2nc(C#N)c(N3CCC(C(N)=O)CC3)o2)cc1 ZINC000003293018 205646964 /nfs/dbraw/zinc/64/69/64/205646964.db2.gz YCTYJDCBCMAABL-UHFFFAOYSA-N 0 2 326.356 1.924 50 30 EDEALN CCCCNC(O)=NS(=O)(=O)c1ccc(S(C)(=O)=O)cc1 ZINC000040116158 441620188 /nfs/dbraw/zinc/62/01/88/441620188.db2.gz QHHVNDXYMYZIRA-UHFFFAOYSA-N 0 2 334.419 1.083 50 30 EDEALN O=[N+]([O-])c1ccc(O)c(NC(=S)N[C@@H]2CCS(=O)(=O)C2)c1 ZINC000334158566 444793007 /nfs/dbraw/zinc/79/30/07/444793007.db2.gz VKCKWGJJPGASAO-SSDOTTSWSA-O 0 2 332.383 1.332 50 30 EDEALN CCCCN(CC#Cc1ccccc1)C(=O)Cn1[nH]c(=O)ccc1=O ZINC000055255209 520440521 /nfs/dbraw/zinc/44/05/21/520440521.db2.gz KKOYBLPVJWNPAP-UHFFFAOYSA-N 0 2 339.395 1.629 50 30 EDEALN Cn1cc(C(=O)c2cc(Br)ccc2O)cc(C#N)c1=O ZINC000014181408 441176151 /nfs/dbraw/zinc/17/61/51/441176151.db2.gz PUZYWDRJHIGRMH-UHFFFAOYSA-N 0 2 333.141 1.956 50 30 EDEALN COCCNC(=O)C[C@@H]1S/C(=N/N=Cc2ccc(C)cc2)NC1=O ZINC000252511359 443038010 /nfs/dbraw/zinc/03/80/10/443038010.db2.gz FWKZIGWCYKXLAP-ZDUSSCGKSA-N 0 2 348.428 1.069 50 30 EDEALN COCCNC(=O)CC1S/C(=N/N=Cc2ccc(C)cc2)NC1=O ZINC000252511359 443038014 /nfs/dbraw/zinc/03/80/14/443038014.db2.gz FWKZIGWCYKXLAP-ZDUSSCGKSA-N 0 2 348.428 1.069 50 30 EDEALN CNC(=O)c1ccc(C=CC(=O)NS(=O)(=O)c2cccnc2)cc1 ZINC000048532863 521799328 /nfs/dbraw/zinc/79/93/28/521799328.db2.gz LFMQZKGDGUHCON-TWGQIWQCSA-N 0 2 345.380 1.800 50 30 EDEALN CCCCNC(O)=NS(=O)(=O)c1ccc2c(c1)oc(=O)n2C ZINC000040116156 202171664 /nfs/dbraw/zinc/17/16/64/202171664.db2.gz SUEGYFCYGQZEOS-UHFFFAOYSA-N 0 2 327.362 1.124 50 30 EDEALN N#Cc1cccc(S(=O)(=O)Nc2cccnc2-n2cccn2)c1 ZINC000072275935 203188863 /nfs/dbraw/zinc/18/88/63/203188863.db2.gz HHVHNEYVDKBGFU-UHFFFAOYSA-N 0 2 325.353 1.940 50 30 EDEALN CCOC(=O)c1ccccc1NC(=O)CC1S/C(=N/C)N(C)C1=O ZINC000012377708 441132244 /nfs/dbraw/zinc/13/22/44/441132244.db2.gz DWOQEDLNZSBFHQ-ZFHSLQLHSA-N 0 2 349.412 1.752 50 30 EDEALN CCOC(=O)c1ccccc1NC(=O)C[C@@H]1S/C(=N/C)N(C)C1=O ZINC000012377708 441132248 /nfs/dbraw/zinc/13/22/48/441132248.db2.gz DWOQEDLNZSBFHQ-ZFHSLQLHSA-N 0 2 349.412 1.752 50 30 EDEALN C=CCOc1ccccc1CN(CC)C(=O)Cn1[nH]c(=O)ccc1=O ZINC000055226406 519068054 /nfs/dbraw/zinc/06/80/54/519068054.db2.gz HABFDMSYAMRDKH-UHFFFAOYSA-N 0 2 343.383 1.562 50 30 EDEALN O=C(c1ccccc1)c1ccc(NN=C2C(=O)NC(=O)NC2=O)cc1 ZINC000004714103 440923890 /nfs/dbraw/zinc/92/38/90/440923890.db2.gz PVKGXQSTLKIFAN-UHFFFAOYSA-N 0 2 336.307 1.892 50 30 EDEALN CCCCCCCNC(=O)C(C#N)=N[N-]c1[nH+]c[nH]c1C(=O)NC ZINC000252629789 443045286 /nfs/dbraw/zinc/04/52/86/443045286.db2.gz UNSSHEVQSNGFML-UHFFFAOYSA-N 0 2 333.396 1.147 50 30 EDEALN COCCN=C1NC(=O)C(CC(=O)Nc2cccc(C(C)=O)c2)S1 ZINC000006905917 441023190 /nfs/dbraw/zinc/02/31/90/441023190.db2.gz LJRQQRPOVCVJFW-CYBMUJFWSA-N 0 2 349.412 1.452 50 30 EDEALN COCCN=C1NC(=O)[C@@H](CC(=O)Nc2cccc(C(C)=O)c2)S1 ZINC000006905917 441023196 /nfs/dbraw/zinc/02/31/96/441023196.db2.gz LJRQQRPOVCVJFW-CYBMUJFWSA-N 0 2 349.412 1.452 50 30 EDEALN COc1cc(C=CC(=O)c2c(O)cc(C)oc2=O)ccc1OCC#N ZINC000003355282 521937065 /nfs/dbraw/zinc/93/70/65/521937065.db2.gz OWHOSFWLMWMNKZ-RCFWFJCLSA-N 0 2 341.319 1.826 50 30 EDEALN N#CCC(=O)N1C[C@@H](NC(=O)C(F)(F)F)CC[C@@H]1C(F)(F)F ZINC000408517760 303148149 /nfs/dbraw/zinc/14/81/49/303148149.db2.gz RNWSDTLJYWVGQT-NKWVEPMBSA-N 0 2 331.216 1.500 50 30 EDEALN C/N=C1\SC(CC(=O)Nc2ccc(OC)c(OC)c2)C(=O)N1C ZINC000007883704 441073540 /nfs/dbraw/zinc/07/35/40/441073540.db2.gz CRVZQUMKWSJXQG-KXEGMRRWSA-N 0 2 337.401 1.592 50 30 EDEALN C/N=C1\S[C@H](CC(=O)Nc2ccc(OC)c(OC)c2)C(=O)N1C ZINC000007883704 441073544 /nfs/dbraw/zinc/07/35/44/441073544.db2.gz CRVZQUMKWSJXQG-KXEGMRRWSA-N 0 2 337.401 1.592 50 30 EDEALN C=CC[C@]1(C(=O)[O-])CCCN(C(=O)C[N@@H+](C)Cc2ccccn2)C1 ZINC000091644027 441725140 /nfs/dbraw/zinc/72/51/40/441725140.db2.gz RAVUXXZFMCJXOB-SFHVURJKSA-N 0 2 331.416 1.783 50 30 EDEALN C=CC[C@]1(C(=O)[O-])CCCN(C(=O)C[N@H+](C)Cc2ccccn2)C1 ZINC000091644027 441725146 /nfs/dbraw/zinc/72/51/46/441725146.db2.gz RAVUXXZFMCJXOB-SFHVURJKSA-N 0 2 331.416 1.783 50 30 EDEALN CCOC(=O)C(C#N)N=Nc1nc[nH]c1C(=O)NC1CCCCC1 ZINC000004635229 210234740 /nfs/dbraw/zinc/23/47/40/210234740.db2.gz XGLSHVGQPRVQNB-RGVLZGJSSA-N 0 2 332.364 1.327 50 30 EDEALN COCCN=C1NC(=O)[C@H](CC(=O)Nc2ccc(C(C)=O)cc2)S1 ZINC000021132710 212210204 /nfs/dbraw/zinc/21/02/04/212210204.db2.gz KIJPITMWIDKVQK-ZDUSSCGKSA-N 0 2 349.412 1.452 50 30 EDEALN COCCN=C1NC(=O)C(CC(=O)Nc2ccc(C(C)=O)cc2)S1 ZINC000021132710 212210200 /nfs/dbraw/zinc/21/02/00/212210200.db2.gz KIJPITMWIDKVQK-ZDUSSCGKSA-N 0 2 349.412 1.452 50 30 EDEALN COCCN1C[C@@H](C(=O)C(C#N)=C(O)c2cc(C)cc(C)c2)CC1=O ZINC000102765808 441171981 /nfs/dbraw/zinc/17/19/81/441171981.db2.gz ASHAOKIDOCNYHX-HOTGVXAUSA-N 0 2 342.395 1.690 50 30 EDEALN CCNC(=O)CSc1nc(-c2ccc(OC)cc2)c(C#N)c(=O)[nH]1 ZINC000031610494 441532052 /nfs/dbraw/zinc/53/20/52/441532052.db2.gz IPMOCUNJWPMXPX-UHFFFAOYSA-N 0 2 344.396 1.545 50 30 EDEALN C=CC[C@]1(C(=O)[O-])CCCN(c2cc(N)[nH+]c(N3CCOCC3)n2)C1 ZINC000091350745 441697052 /nfs/dbraw/zinc/69/70/52/441697052.db2.gz SGESFCTYYIQOKK-KRWDZBQOSA-N 0 2 347.419 1.143 50 30 EDEALN C=CC[C@]1(C(=O)[O-])CCCN(c2cc(N)nc(N3CCOCC3)[nH+]2)C1 ZINC000091350745 441697056 /nfs/dbraw/zinc/69/70/56/441697056.db2.gz SGESFCTYYIQOKK-KRWDZBQOSA-N 0 2 347.419 1.143 50 30 EDEALN Cc1cc(C)n(-c2nnc(C)n2/N=C/c2cccc([N+](=O)[O-])c2O)n1 ZINC000036007973 213055346 /nfs/dbraw/zinc/05/53/46/213055346.db2.gz HOIIBWRLZZSDJT-LZYBPNLTSA-N 0 2 341.331 1.885 50 30 EDEALN CCOC(=O)C(C#N)N=Nc1[nH]cnc1C(=O)Nc1ccccc1C ZINC000005488822 440956987 /nfs/dbraw/zinc/95/69/87/440956987.db2.gz XXMBRDXDJGOFAX-CIAFOILYSA-N 0 2 340.343 1.825 50 30 EDEALN COCC/N=C1/NC(=O)C(CC(=O)Nc2c(C)cccc2C)S1 ZINC000006077587 440979596 /nfs/dbraw/zinc/97/95/96/440979596.db2.gz GEWYCRULDSJHAP-LBPRGKRZSA-N 0 2 335.429 1.866 50 30 EDEALN COCC/N=C1/NC(=O)[C@H](CC(=O)Nc2c(C)cccc2C)S1 ZINC000006077587 440979599 /nfs/dbraw/zinc/97/95/99/440979599.db2.gz GEWYCRULDSJHAP-LBPRGKRZSA-N 0 2 335.429 1.866 50 30 EDEALN CCn1nc(C)c(S(=O)(=O)Nc2ccc(F)c(C#N)c2N)c1C ZINC000585136899 448707863 /nfs/dbraw/zinc/70/78/63/448707863.db2.gz YEAGQINHBACAEQ-UHFFFAOYSA-N 0 2 337.380 1.914 50 30 EDEALN C/C(=N\c1cc(S(N)(=O)=O)ccc1O)c1c(O)cc(C)oc1=O ZINC000227173232 533416474 /nfs/dbraw/zinc/41/64/74/533416474.db2.gz UWKKWRTXPHIIBV-LZYBPNLTSA-N 0 2 338.341 1.148 50 30 EDEALN CNC(=O)c1[nH]c[nH+]c1[N-]N=C(C#N)C(=O)Nc1cccc(C)c1 ZINC000005885392 440972598 /nfs/dbraw/zinc/97/25/98/440972598.db2.gz ACJFVBGEASSDDS-NHDPSOOVSA-N 0 2 325.332 1.657 50 30 EDEALN CCOC(=O)C1=C(N)Oc2ccccc2[C@H]1C(C#N)C(=O)OCC ZINC000000075897 209402996 /nfs/dbraw/zinc/40/29/96/209402996.db2.gz WTICPMGJMIXVNO-AAEUAGOBSA-N 0 2 330.340 1.599 50 30 EDEALN Cn1cc(C(O)=C(C#N)C(=O)NC[C@H]2CCCO2)c2ccccc21 ZINC000103259603 441179578 /nfs/dbraw/zinc/17/95/78/441179578.db2.gz QMGSTMHRHRQVAG-OCCSQVGLSA-N 0 2 325.368 1.796 50 30 EDEALN CC(C)NC(=O)CSc1nc(-c2ccccc2)c(C#N)c(=O)[nH]1 ZINC000031619785 441532778 /nfs/dbraw/zinc/53/27/78/441532778.db2.gz SZIHTUVIAATSSL-UHFFFAOYSA-N 0 2 328.397 1.925 50 30 EDEALN Cc1csc([C@H](C#N)C(=O)CCn2nc3ccccn3c2=O)n1 ZINC000096409054 442116503 /nfs/dbraw/zinc/11/65/03/442116503.db2.gz CAKRNRFMBWECHF-LLVKDONJSA-N 0 2 327.369 1.528 50 30 EDEALN Cc1[nH][nH]c(=O)c1N=Nc1ccc(S(=O)(=O)N2CCCCC2)cc1 ZINC000012413087 211373447 /nfs/dbraw/zinc/37/34/47/211373447.db2.gz NYBMUKIVQCIDID-UHFFFAOYSA-N 0 2 349.416 1.135 50 30 EDEALN CCNC(=O)C[C@@H]1S/C(=N\N=C2/CCCc3ccccc32)NC1=O ZINC000005101610 210390050 /nfs/dbraw/zinc/39/00/50/210390050.db2.gz YZXUJXVUQKQQSG-ZXOFLVKFSA-N 0 2 344.440 1.841 50 30 EDEALN CCNC(=O)CC1S/C(=N\N=C2/CCCc3ccccc32)NC1=O ZINC000005101610 210390056 /nfs/dbraw/zinc/39/00/56/210390056.db2.gz YZXUJXVUQKQQSG-ZXOFLVKFSA-N 0 2 344.440 1.841 50 30 EDEALN O=C1NC(=O)C(=NNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])C(=O)N1 ZINC000006862866 441021283 /nfs/dbraw/zinc/02/12/83/441021283.db2.gz YSWYEESQSGLDER-UHFFFAOYSA-N 0 2 345.193 1.588 50 30 EDEALN C/N=C1\SC(CC(=O)Nc2ccc(C)c([N+](=O)[O-])c2)C(=O)N1C ZINC000102970807 441173426 /nfs/dbraw/zinc/17/34/26/441173426.db2.gz ONHSNPJAIVOKAJ-ICFTUWFRSA-N 0 2 336.373 1.791 50 30 EDEALN C/N=C1\S[C@@H](CC(=O)Nc2ccc(C)c([N+](=O)[O-])c2)C(=O)N1C ZINC000102970807 441173430 /nfs/dbraw/zinc/17/34/30/441173430.db2.gz ONHSNPJAIVOKAJ-ICFTUWFRSA-N 0 2 336.373 1.791 50 30 EDEALN Cc1cc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)nn1CCC#N ZINC000408515813 447670352 /nfs/dbraw/zinc/67/03/52/447670352.db2.gz UFSJKHVAMJYPRH-UHFFFAOYSA-N 0 2 335.345 1.814 50 30 EDEALN CCCCNC(O)=NS(=O)(=O)c1ccc2c(c1)CCN2C(C)=O ZINC000040116175 520554686 /nfs/dbraw/zinc/55/46/86/520554686.db2.gz JARLZBOWIFCJLV-UHFFFAOYSA-N 0 2 339.417 1.588 50 30 EDEALN CCCc1cc(=O)[nH]c(NN=Cc2cc([N+](=O)[O-])cc(OC)c2O)n1 ZINC000032511725 212807634 /nfs/dbraw/zinc/80/76/34/212807634.db2.gz SXSCVMGMUCRYIC-LZYBPNLTSA-N 0 2 347.331 1.791 50 30 EDEALN Cc1ccccc1N1C(=O)[C@H](N2C(=O)c3ccccc3C2=O)[C@H]1C=O ZINC000000254508 440809337 /nfs/dbraw/zinc/80/93/37/440809337.db2.gz IEQQPHIRVVRAEU-HZPDHXFCSA-N 0 2 334.331 1.574 50 30 EDEALN CN(C)c1ccc(NS(=O)(=O)c2ccc(C#N)cc2Cl)nc1 ZINC000095941013 441954556 /nfs/dbraw/zinc/95/45/56/441954556.db2.gz KVDWGJBVGDVNPY-UHFFFAOYSA-N 0 2 336.804 2.473 50 30 EDEALN N#Cc1nc(NC(=O)[C@@H]2COc3ccc(Cl)cc3C2)[nH]c1C#N ZINC000045579925 303216477 /nfs/dbraw/zinc/21/64/77/303216477.db2.gz GJEWRTNIDSTQPE-VIFPVBQESA-N 0 2 327.731 1.996 50 30 EDEALN COCCN1C[C@H](C(=O)C(C#N)=C(O)c2cc(C)cc(C)c2)CC1=O ZINC000102765803 441171624 /nfs/dbraw/zinc/17/16/24/441171624.db2.gz ASHAOKIDOCNYHX-HZPDHXFCSA-N 0 2 342.395 1.690 50 30 EDEALN C/N=C1\SC(CC(=O)Nc2ccc(C)c([N+](=O)[O-])c2)C(=O)N1C ZINC000102970806 441173308 /nfs/dbraw/zinc/17/33/08/441173308.db2.gz ONHSNPJAIVOKAJ-PHIZWAGYSA-N 0 2 336.373 1.791 50 30 EDEALN C/N=C1\S[C@H](CC(=O)Nc2ccc(C)c([N+](=O)[O-])c2)C(=O)N1C ZINC000102970806 441173317 /nfs/dbraw/zinc/17/33/17/441173317.db2.gz ONHSNPJAIVOKAJ-PHIZWAGYSA-N 0 2 336.373 1.791 50 30 EDEALN Cc1cc(C)nc([C@H](C#N)C(=O)[C@H]2CCCN(C(=O)C3CC3)C2)n1 ZINC000078556503 441944234 /nfs/dbraw/zinc/94/42/34/441944234.db2.gz DYCHZWFPIYUSTI-LSDHHAIUSA-N 0 2 326.400 1.918 50 30 EDEALN Cc1cc(C)nc(C(C#N)C(=O)[C@H]2CCCN(C(=O)C3CC3)C2)n1 ZINC000078556503 441944237 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ZINC000018083872 441248183 /nfs/dbraw/zinc/24/81/83/441248183.db2.gz MIFAEWYVGMXUCQ-UHFFFAOYSA-N 0 2 336.304 1.253 50 30 EDEALN Cc1cc(C)nc([C@@H](C#N)C(=O)[C@@H]2CCCN(C(=O)C3CC3)C2)n1 ZINC000078556500 441944778 /nfs/dbraw/zinc/94/47/78/441944778.db2.gz DYCHZWFPIYUSTI-CABCVRRESA-N 0 2 326.400 1.918 50 30 EDEALN Cc1cc(C)nc(C(C#N)C(=O)[C@@H]2CCCN(C(=O)C3CC3)C2)n1 ZINC000078556500 441944783 /nfs/dbraw/zinc/94/47/83/441944783.db2.gz DYCHZWFPIYUSTI-CABCVRRESA-N 0 2 326.400 1.918 50 30 EDEALN Cc1nc(NS(=O)(=O)c2cnn(C)c2)sc1SCC#N ZINC000066253717 441516496 /nfs/dbraw/zinc/51/64/96/441516496.db2.gz UBALEOKMVRAWLD-UHFFFAOYSA-N 0 2 329.432 1.602 50 30 EDEALN CCNC(=O)C[C@H]1SC(=Nc2cccc([N+](=O)[O-])c2)N(C)C1=O ZINC000252621759 443045294 /nfs/dbraw/zinc/04/52/94/443045294.db2.gz NGEDUILRZBFIJN-LLVKDONJSA-N 0 2 336.373 1.682 50 30 EDEALN