smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name N#C[C@@H]1CN(C(=O)CCn2[n-]c(=O)c3ccccc3c2=O)CCO1 ZINC000106052683 376572439 /nfs/dbraw/zinc/57/24/39/376572439.db2.gz FFVATUIZYSZVQV-LLVKDONJSA-N -1 3 328.328 -0.169 20 30 EBEDHM N#CC1(CS(=O)(=O)[N-]CCS(=O)(=O)NCC2CCC2)CC1 ZINC000361564049 377376964 /nfs/dbraw/zinc/37/69/64/377376964.db2.gz KTWNSZHTEPIUSE-UHFFFAOYSA-N -1 3 335.451 -0.071 20 30 EBEDHM N#Cc1ccc(S(=O)(=O)[N-]C[C@]2(O)CCS(=O)(=O)C2)s1 ZINC000566492388 377549782 /nfs/dbraw/zinc/54/97/82/377549782.db2.gz ONTLZWQWGABHJH-SNVBAGLBSA-N -1 3 336.416 -0.552 20 30 EBEDHM CS(=O)(=O)N1CC[C@H]([N-]S(=O)(=O)c2ccsc2C#N)C1 ZINC000593630107 377898455 /nfs/dbraw/zinc/89/84/55/377898455.db2.gz KCNNDHVEDMSNCL-QMMMGPOBSA-N -1 3 335.432 -0.068 20 30 EBEDHM CS(=O)(=O)N1CC(C[N-]S(=O)(=O)c2ccsc2C#N)C1 ZINC000593580210 377895897 /nfs/dbraw/zinc/89/58/97/377895897.db2.gz DTANCFVIUGDXHA-UHFFFAOYSA-N -1 3 335.432 -0.211 20 30 EBEDHM CCN([C@H](C)C#N)S(=O)(=O)c1cnc2c(c1)c(=O)[n-]c(=O)n2C ZINC000595357804 378000176 /nfs/dbraw/zinc/00/01/76/378000176.db2.gz UZASIFCLMIXOCK-MRVPVSSYSA-N -1 3 337.361 -0.043 20 30 EBEDHM COC(=O)CCNC(=O)CC[N-]S(=O)(=O)c1cccnc1C#N ZINC000599477534 378252084 /nfs/dbraw/zinc/25/20/84/378252084.db2.gz YXHVQYDAEIPAFE-UHFFFAOYSA-N -1 3 340.361 -0.699 20 30 EBEDHM CC[C@H]([N-]S(=O)(=O)N1CCO[C@@H](C#N)C1)[C@H](O)C(F)(F)F ZINC000336955383 378592027 /nfs/dbraw/zinc/59/20/27/378592027.db2.gz YLCYXQFXKSMFSM-CIUDSAMLSA-N -1 3 331.316 -0.253 20 30 EBEDHM COCCN(CCC#N)S(=O)(=O)[N-][C@@H](COC)[C@H]1CCCO1 ZINC000337146115 378616699 /nfs/dbraw/zinc/61/66/99/378616699.db2.gz FGGTULNGJMFRSZ-QWHCGFSZSA-N -1 3 335.426 -0.123 20 30 EBEDHM CCN(C[C@H](C)C#N)S(=O)(=O)[N-][C@@H](CCC(=O)OC)C(=O)OC ZINC000337193141 378621663 /nfs/dbraw/zinc/62/16/63/378621663.db2.gz UKFHTEXWZWMJSM-MNOVXSKESA-N -1 3 349.409 -0.203 20 30 EBEDHM CSc1nnc(C[N-]S(=O)(=O)N2CCO[C@H](C#N)C2)s1 ZINC000337185526 378622661 /nfs/dbraw/zinc/62/26/61/378622661.db2.gz OIWWJATZZMTBIQ-SSDOTTSWSA-N -1 3 335.436 -0.181 20 30 EBEDHM N#C[C@H]1CN(S(=O)(=O)[N-]Cc2ncn(-c3ccccc3)n2)CCO1 ZINC000339109965 378854037 /nfs/dbraw/zinc/85/40/37/378854037.db2.gz CBZKFWCYHQEAPQ-ZDUSSCGKSA-N -1 3 348.388 -0.174 20 30 EBEDHM N#Cc1ncn(CC(=O)N2CCN(C(=O)c3ccccc3[O-])CC2)n1 ZINC000332314030 379516722 /nfs/dbraw/zinc/51/67/22/379516722.db2.gz UGKJVCOCHRCWTB-UHFFFAOYSA-N -1 3 340.343 -0.160 20 30 EBEDHM C#CCNC(=O)CN1CCN(C(=O)c2cc(=O)[n-]c(C3CC3)n2)CC1 ZINC000491451325 379599698 /nfs/dbraw/zinc/59/96/98/379599698.db2.gz FIYXCAXYGBGONS-UHFFFAOYSA-N -1 3 343.387 -0.433 20 30 EBEDHM N#Cc1cc(F)ccc1S(=O)(=O)[N-]CCCN1CCNC(=O)C1 ZINC000272242533 379814913 /nfs/dbraw/zinc/81/49/13/379814913.db2.gz WTGZQSWQIUAQFB-UHFFFAOYSA-N -1 3 340.380 -0.202 20 30 EBEDHM N#C[C@H]1CN(S(=O)(=O)[N-][C@@H]2Cc3ccccc3NC2=O)CCO1 ZINC000528541639 379945478 /nfs/dbraw/zinc/94/54/78/379945478.db2.gz ICRUFXIRXZVYKX-WCQYABFASA-N -1 3 336.373 -0.391 20 30 EBEDHM Cc1noc(C)c1S(=O)(=O)[N-][C@H](C)C(=O)N1CC(O)(CC#N)C1 ZINC000356556851 380206944 /nfs/dbraw/zinc/20/69/44/380206944.db2.gz ZNGPLVPSQFXPES-SECBINFHSA-N -1 3 342.377 -0.555 20 30 EBEDHM Cc1noc(C)c1S(=O)(=O)[N-][C@H](C)C(=O)N[C@@]1(C#N)CCOC1 ZINC000358440976 380235629 /nfs/dbraw/zinc/23/56/29/380235629.db2.gz LGKOWCXTHQYSND-NOZJJQNGSA-N -1 3 342.377 -0.243 20 30 EBEDHM C#CCN1CCN(S(=O)(=O)c2[n-]ncc2C(=O)OCC)CC1 ZINC000271147812 380532167 /nfs/dbraw/zinc/53/21/67/380532167.db2.gz ZPFSKUBLODQJTM-UHFFFAOYSA-N -1 3 326.378 -0.474 20 30 EBEDHM C#CCN1CCN(S(=O)(=O)c2n[n-]cc2C(=O)OCC)CC1 ZINC000271147812 380532174 /nfs/dbraw/zinc/53/21/74/380532174.db2.gz ZPFSKUBLODQJTM-UHFFFAOYSA-N -1 3 326.378 -0.474 20 30 EBEDHM C=CC[C@@H](CO)CNC(=O)C[N-]S(=O)(=O)c1cn(C)c(C)n1 ZINC000342208111 380757143 /nfs/dbraw/zinc/75/71/43/380757143.db2.gz LLRAEBGXKBUVGG-LLVKDONJSA-N -1 3 330.410 -0.692 20 30 EBEDHM C[C@@H](C#N)CNS(=O)(=O)CCCS(=O)(=O)[N-]c1cn[nH]c1 ZINC000349571664 380889073 /nfs/dbraw/zinc/88/90/73/380889073.db2.gz FWPIXJMVUBDTBR-VIFPVBQESA-N -1 3 335.411 -0.379 20 30 EBEDHM C=CCCCCNC(=O)C[N-]S(=O)(=O)[C@H]1CCS(=O)(=O)C1 ZINC000290795699 380977548 /nfs/dbraw/zinc/97/75/48/380977548.db2.gz SJQBHAPULSRBBZ-NSHDSACASA-N -1 3 338.451 -0.435 20 30 EBEDHM C=CCN1C(=O)C(=O)N(CC(=O)NCc2cnc(C)[n-]c2=O)C1=O ZINC000345100619 381035666 /nfs/dbraw/zinc/03/56/66/381035666.db2.gz WFNNBNGAEMGZNX-UHFFFAOYSA-N -1 3 333.304 -0.916 20 30 EBEDHM CC(C)[C@@H](C#N)[N-]S(=O)(=O)CCCS(=O)(=O)N1CC(C#N)C1 ZINC000349507795 381144433 /nfs/dbraw/zinc/14/44/33/381144433.db2.gz VRBWUJWBIXADGM-GFCCVEGCSA-N -1 3 348.450 -0.371 20 30 EBEDHM COC(=O)[C@H](O)C[N-]S(=O)(=O)c1cccc([N+](=O)[O-])c1C#N ZINC000352069755 381230258 /nfs/dbraw/zinc/23/02/58/381230258.db2.gz NVSSXPSCILPCFW-SECBINFHSA-N -1 3 329.290 -0.721 20 30 EBEDHM C#CCNC(=O)CN1CCCN(C(=O)c2ccc3n[n-]nc3c2)CC1 ZINC000265061833 381708040 /nfs/dbraw/zinc/70/80/40/381708040.db2.gz TXWBTHYBEIDEBP-UHFFFAOYSA-N -1 3 340.387 -0.145 20 30 EBEDHM C=CCNC(=O)CNC(=O)[C@H](C)[N-]S(=O)(=O)c1cccs1 ZINC000271973697 381727329 /nfs/dbraw/zinc/72/73/29/381727329.db2.gz KDWLIFQGNUWNNY-VIFPVBQESA-N -1 3 331.419 -0.167 20 30 EBEDHM C#CCCN1CCN(S(=O)(=O)c2n[n-]cc2C(=O)OCC)CC1 ZINC000269650775 381719992 /nfs/dbraw/zinc/71/99/92/381719992.db2.gz HOGQMRBFIDMRIG-UHFFFAOYSA-N -1 3 340.405 -0.084 20 30 EBEDHM C[C@@H](CC#N)N(C)S(=O)(=O)[N-][C@H]1CCN(c2cnn(C)c2)C1=O ZINC000332377738 381787238 /nfs/dbraw/zinc/78/72/38/381787238.db2.gz NPBKPQTXJKSMBQ-JQWIXIFHSA-N -1 3 340.409 -0.406 20 30 EBEDHM Cn1cnc(S(=O)(=O)[N-]CC(=O)NCC#Cc2ccccc2)c1 ZINC000088575402 381848984 /nfs/dbraw/zinc/84/89/84/381848984.db2.gz NTAURNUOBXZBOT-UHFFFAOYSA-N -1 3 332.385 -0.134 20 30 EBEDHM COC(=O)c1scc(C)c1S(=O)(=O)[N-]CC(=O)NCC#N ZINC000352528340 381995005 /nfs/dbraw/zinc/99/50/05/381995005.db2.gz LEJNQQKJXARATD-UHFFFAOYSA-N -1 3 331.375 -0.239 20 30 EBEDHM N#Cc1cc(F)ccc1S(=O)(=O)[N-]C[C@@]1(O)CCS(=O)(=O)C1 ZINC000577125748 382024736 /nfs/dbraw/zinc/02/47/36/382024736.db2.gz XLJVKALBJZZXQV-LBPRGKRZSA-N -1 3 348.377 -0.475 20 30 EBEDHM COC(=O)CN(CC#N)S(=O)(=O)c1ccc([O-])c(C(=O)OC)c1 ZINC000436893936 382075158 /nfs/dbraw/zinc/07/51/58/382075158.db2.gz PMSPVYBZDICOLT-UHFFFAOYSA-N -1 3 342.329 -0.134 20 30 EBEDHM N#Cc1ccc(OCCNC(=O)N2CCN3C(=O)[N-]C(=O)[C@H]3C2)cc1 ZINC000546112733 382146666 /nfs/dbraw/zinc/14/66/66/382146666.db2.gz JNJVDWYKXDFPJO-CYBMUJFWSA-N -1 3 343.343 -0.117 20 30 EBEDHM CN(C)C(=O)[C@@H]1CC[C@H](C[N-]S(=O)(=O)c2cccnc2C#N)O1 ZINC000428402256 265122908 /nfs/dbraw/zinc/12/29/08/265122908.db2.gz RJSASSNZCDOXRD-PWSUYJOCSA-N -1 3 338.389 -0.133 20 30 EBEDHM N#Cc1c([N+](=O)[O-])cccc1S(=O)(=O)[N-]CC1(CO)COC1 ZINC000443484816 268167752 /nfs/dbraw/zinc/16/77/52/268167752.db2.gz CPNCIOQIPPYDMW-UHFFFAOYSA-N -1 3 327.318 -0.246 20 30 EBEDHM N#Cc1cc(NC(=O)C(=O)N2CCN3C(=O)[N-]C(=O)[C@H]3C2)ccc1F ZINC000442041792 268185384 /nfs/dbraw/zinc/18/53/84/268185384.db2.gz DRKGMECHJHONDA-LLVKDONJSA-N -1 3 345.290 -0.602 20 30 EBEDHM N#Cc1ccc(S(=O)(=O)N2CCC[C@]3(C2)NC(=O)[N-]C3=O)cc1 ZINC000278814615 268193078 /nfs/dbraw/zinc/19/30/78/268193078.db2.gz SOAWHQPESXENGH-CQSZACIVSA-N -1 3 334.357 -0.079 20 30 EBEDHM N#Cc1ccccc1S(=O)(=O)N1CCC[C@@]2(C1)NC(=O)[N-]C2=O ZINC000278846510 268284458 /nfs/dbraw/zinc/28/44/58/268284458.db2.gz WKWNYHDINWVKGH-AWEZNQCLSA-N -1 3 334.357 -0.079 20 30 EBEDHM N#Cc1ccccc1S(=O)(=O)N1CCC[C@]2(C1)NC(=O)[N-]C2=O ZINC000278846515 268285312 /nfs/dbraw/zinc/28/53/12/268285312.db2.gz WKWNYHDINWVKGH-CQSZACIVSA-N -1 3 334.357 -0.079 20 30 EBEDHM Cc1cc(C#N)ccc1S(=O)(=O)N1CCN2C(=O)[N-]C(=O)[C@H]2C1 ZINC000352943062 278629486 /nfs/dbraw/zinc/62/94/86/278629486.db2.gz PSYZNRIWBUULLP-LLVKDONJSA-N -1 3 334.357 -0.209 20 30 EBEDHM Cc1nc(S(=O)(=O)[N-]CC(=O)N[C@@H]2CCC(=O)N(C)C2)cn1C ZINC000329467114 545741078 /nfs/dbraw/zinc/74/10/78/545741078.db2.gz VXUVJARMXMORBG-SNVBAGLBSA-N -1 3 343.409 -0.416 20 30 EBEDHM Cn1ccc(N2CCC[C@@H](NC(=O)c3cn(C)c(=O)[n-]c3=O)C2=O)n1 ZINC000329627260 545742357 /nfs/dbraw/zinc/74/23/57/545742357.db2.gz UFSLVFMRVXCGRV-SNVBAGLBSA-N -1 3 346.347 -0.280 20 30 EBEDHM C#CC1(O)CN(C(=O)C[N-]S(=O)(=O)c2ccc(Cl)s2)C1 ZINC000890521730 582530946 /nfs/dbraw/zinc/53/09/46/582530946.db2.gz QVHFEYXRGDODRA-UHFFFAOYSA-N -1 3 334.806 -0.114 20 30 EBEDHM C#C[C@H](C)NC(=O)C(=O)Nc1ccc(F)c(S(=O)(=O)[N-]C)c1 ZINC000807013223 582544793 /nfs/dbraw/zinc/54/47/93/582544793.db2.gz LLXJZWYAXFYNRS-QMMMGPOBSA-N -1 3 327.337 -0.190 20 30 EBEDHM N#C[C@H]1CN(C(=O)NCCNc2ncccc2-c2nnn[n-]2)CCO1 ZINC000737680190 582602154 /nfs/dbraw/zinc/60/21/54/582602154.db2.gz XZTGWIXTSOMXBV-JTQLQIEISA-N -1 3 343.351 -0.392 20 30 EBEDHM N#C[C@H]1CN(C(=O)NCCNc2ncccc2-c2nn[n-]n2)CCO1 ZINC000737680190 582602157 /nfs/dbraw/zinc/60/21/57/582602157.db2.gz XZTGWIXTSOMXBV-JTQLQIEISA-N -1 3 343.351 -0.392 20 30 EBEDHM C#CC1(O)CN(C(=O)NCC[N-]S(=O)(=O)c2cccs2)C1 ZINC000893776365 582609578 /nfs/dbraw/zinc/60/95/78/582609578.db2.gz CXYCGKNCWAVJIX-UHFFFAOYSA-N -1 3 329.403 -0.584 20 30 EBEDHM N#Cc1cc(-c2nnn[n-]2)c(N)nc1SCCCS(N)(=O)=O ZINC000737706050 582657958 /nfs/dbraw/zinc/65/79/58/582657958.db2.gz VELVFVSQCWLPEK-UHFFFAOYSA-N -1 3 340.394 -0.514 20 30 EBEDHM N#Cc1cc(-c2nn[n-]n2)c(N)nc1SCCCS(N)(=O)=O ZINC000737706050 582657961 /nfs/dbraw/zinc/65/79/61/582657961.db2.gz VELVFVSQCWLPEK-UHFFFAOYSA-N -1 3 340.394 -0.514 20 30 EBEDHM C#CCNC(=O)CN1CCN(C(=O)c2cc3c(cc2[O-])OCO3)CC1 ZINC000728608586 582674909 /nfs/dbraw/zinc/67/49/09/582674909.db2.gz IVODHDDXKHRXGY-UHFFFAOYSA-N -1 3 345.355 -0.372 20 30 EBEDHM C=C(COC(=O)C[N-]S(=O)(=O)c1cn(C)c(C)n1)C(=O)OCC ZINC000734030445 582868579 /nfs/dbraw/zinc/86/85/79/582868579.db2.gz VSPSLSRBGKCPKC-UHFFFAOYSA-N -1 3 345.377 -0.331 20 30 EBEDHM C#CCNC(=O)CN1CCN(c2ccccc2-c2nnn[n-]2)CC1 ZINC000735381011 582893788 /nfs/dbraw/zinc/89/37/88/582893788.db2.gz JUNRWGZYMGAOGZ-UHFFFAOYSA-N -1 3 325.376 -0.262 20 30 EBEDHM C#CCNC(=O)CN1CCN(c2ccccc2-c2nn[n-]n2)CC1 ZINC000735381011 582893790 /nfs/dbraw/zinc/89/37/90/582893790.db2.gz 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