smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COC(=O)COc1cc(C(=O)OC)cc(O)c1O ZINC000085391988 179048392 /nfs/dbraw/zinc/04/83/92/179048392.db2.gz FPRNDJLGUSWURO-UHFFFAOYSA-N 0 0 256.210 0.436 50 10 CCCARN Cc1ccc(NNC=C2C(=O)NC(=S)NC2=O)c(C)c1 ZINC000000059281 347938350 /nfs/dbraw/zinc/93/83/50/347938350.db2.gz XWQROKAIYDHTRK-UHFFFAOYSA-N 0 0 290.348 0.635 50 10 CCCARN CC1(C)OC(=O)C(=Cc2ccc(CO)o2)C(=O)O1 ZINC000000109535 347938789 /nfs/dbraw/zinc/93/87/89/347938789.db2.gz LMXFLGWTORRSSY-UHFFFAOYSA-N 0 0 252.222 0.991 50 10 CCCARN O=C1NC(=S)NC(=O)C1=Cc1ccccc1F ZINC000000188232 347941435 /nfs/dbraw/zinc/94/14/35/347941435.db2.gz NKGGWQHMXZETCJ-UHFFFAOYSA-N 0 0 250.254 0.740 50 10 CCCARN CN1C(=O)C(=CNC2CCCC2)C(=O)NC1=S ZINC000005818734 348003494 /nfs/dbraw/zinc/00/34/94/348003494.db2.gz DLPDUGLRPRNPNP-SOFGYWHQSA-N 0 0 253.327 0.276 50 10 CCCARN CCN1C(=O)C(=CNCc2ccccn2)C(=O)NC1=S ZINC000005625543 170121614 /nfs/dbraw/zinc/12/16/14/170121614.db2.gz CVGHQLZWABUUMX-CSKARUKUSA-N 0 0 290.348 0.318 50 10 CCCARN CN1C(=O)C(=CNc2ccc(F)cc2)C(=O)NC1=S ZINC000005818748 170143280 /nfs/dbraw/zinc/14/32/80/170143280.db2.gz BTGXJIPOLCSVOJ-TWGQIWQCSA-N 0 0 279.296 0.995 50 10 CCCARN CCN1C(=O)C(=CNN2CCCCC2)C(=O)NC1=S ZINC000006783653 170243606 /nfs/dbraw/zinc/24/36/06/170243606.db2.gz PDWHZMPIQCELPV-HJWRWDBZSA-N 0 0 282.369 0.535 50 10 CCCARN O=C(OCCCN1CCOCC1)c1ccc(O)c(O)c1 ZINC000020790302 171272895 /nfs/dbraw/zinc/27/28/95/171272895.db2.gz MINGGGSIZDLNBS-UHFFFAOYSA-N 0 0 281.308 0.977 50 10 CCCARN Cc1cc(CNC(=O)Cn2cnnn2)ccc1N(C)C ZINC000071896273 176292278 /nfs/dbraw/zinc/29/22/78/176292278.db2.gz FJQPKVRGAUTVOI-UHFFFAOYSA-N 0 0 274.328 0.364 50 10 CCCARN CN1C(=O)C(=Cc2ccc(O)cc2)C(=O)N(C)C1=S ZINC000000451132 276872274 /nfs/dbraw/zinc/87/22/74/276872274.db2.gz KRUQDXUZLNRWGJ-UHFFFAOYSA-N 0 0 276.317 0.991 50 10 CCCARN Cc1csc(NC=C2C(=O)NC(=S)NC2=O)n1 ZINC000017144055 293049016 /nfs/dbraw/zinc/04/90/16/293049016.db2.gz PHMUXSWORMVQEH-UHFFFAOYSA-N 0 0 268.323 0.278 50 10 CCCARN CN(C)c1ccc(/C=c2/sc3n(c2=O)CCCN=3)cc1 ZINC000002447137 282280346 /nfs/dbraw/zinc/28/03/46/282280346.db2.gz JWUSLKLZGDDQJI-JLHYYAGUSA-N 0 0 287.388 0.828 50 10 CCCARN COc1ccc(N2CCN(c3n[nH]c(N)n3)CC2)cc1 ZINC000005702786 348002264 /nfs/dbraw/zinc/00/22/64/348002264.db2.gz PYDRKVSNVMGTTO-UHFFFAOYSA-N 0 0 274.328 0.722 50 10 CCCARN NS(=O)(=O)c1ccc(/N=N/N2CCOCC2)cc1 ZINC000018061813 348056584 /nfs/dbraw/zinc/05/65/84/348056584.db2.gz JPIORAISHMNQFE-OUKQBFOZSA-N 0 0 270.314 0.665 50 10 CCCARN CN(Cc1ccc(N2CCOCC2)cc1)S(N)(=O)=O ZINC000065457227 134937305 /nfs/dbraw/zinc/93/73/05/134937305.db2.gz GKUWQBKAGAUBNJ-UHFFFAOYSA-N 0 0 285.369 0.159 50 10 CCCARN Nc1ccc(NC(=O)CCN2C(=O)CNC2=O)cc1 ZINC000020283523 171132813 /nfs/dbraw/zinc/13/28/13/171132813.db2.gz BYGBDHLJJUFZCG-UHFFFAOYSA-N 0 0 262.269 0.149 50 10 CCCARN CN(C)/C=C1\SC(=S)N(N2C(=O)CCC2=O)C1=O ZINC000012861298 288929491 /nfs/dbraw/zinc/92/94/91/288929491.db2.gz ULNUIWZFNLDFRW-WAYWQWQTSA-N 0 0 285.350 0.314 50 10 CCCARN Cc1nn(C)c(C)c1C=C1C(=O)N(C)C(=O)N(C)C1=O ZINC000036619595 302738177 /nfs/dbraw/zinc/73/81/77/302738177.db2.gz YOVWPOCXAUREQV-UHFFFAOYSA-N 0 0 276.296 0.471 50 10 CCCARN CCCCC1=C(O)C(=O)[C@H](C(=O)C(=O)OCC)C1=O ZINC000101019331 349660645 /nfs/dbraw/zinc/66/06/45/349660645.db2.gz RKZLYLOZTSLKJO-JGVFFNPUSA-N 0 0 268.265 0.262 50 10 CCCARN Cc1ccnc(NC=C2C(=O)NC(=S)NC2=O)c1 ZINC000002336509 347966413 /nfs/dbraw/zinc/96/64/13/347966413.db2.gz BJRUSGCAUCPXHW-UHFFFAOYSA-N 0 0 262.294 0.217 50 10 CCCARN O=C1NC(=S)NC1=Cc1ccc(N2CCOCC2)cc1 ZINC000004644290 347998853 /nfs/dbraw/zinc/99/88/53/347998853.db2.gz WLCWIEPYXAHXOT-XFXZXTDPSA-N 0 0 289.360 0.868 50 10 CCCARN O=C1CSC(=S)N1[C@@H]1CCS(=O)(=O)C1 ZINC000004595337 347999366 /nfs/dbraw/zinc/99/93/66/347999366.db2.gz QQISWJWJKJDPRP-RXMQYKEDSA-N 0 0 251.354 0.034 50 10 CCCARN O=C1NC(=S)NC(=O)C1=Cc1ccc2c(c1)OCCO2 ZINC000012420734 296359510 /nfs/dbraw/zinc/35/95/10/296359510.db2.gz YWOSPUQTZPGGQR-UHFFFAOYSA-N 0 0 290.300 0.372 50 10 CCCARN CN1C(=O)C(=Cc2ccc([N+](=O)[O-])o2)C(=O)N(C)C1=S ZINC000000451069 388753405 /nfs/dbraw/zinc/75/34/05/388753405.db2.gz ZHUJXQJNCJZOEX-UHFFFAOYSA-N 0 0 295.276 0.787 50 10 CCCARN CN(C)c1ccc(CN(C)C(=O)[C@H]2CCC(=O)N2)cc1 ZINC000065610777 544447966 /nfs/dbraw/zinc/44/79/66/544447966.db2.gz MDKUQCQGVZDQDB-CYBMUJFWSA-N 0 0 275.352 0.990 50 10 CCCARN CNC(=O)NC(=O)CN1CCCc2cc(OC)ccc21 ZINC000027579470 536322976 /nfs/dbraw/zinc/32/29/76/536322976.db2.gz RRSQGPXLIKYXOP-UHFFFAOYSA-N 0 0 277.324 0.903 50 10 CCCARN COc1ccc(NC=C2C(=O)NC(=S)NC2=O)cc1 ZINC000018030432 348056372 /nfs/dbraw/zinc/05/63/72/348056372.db2.gz SPGXALLZLKCMAV-UHFFFAOYSA-N 0 0 277.305 0.522 50 10 CCCARN O=C(NCc1ccc(N2CCOCC2)cc1)c1cn[nH]n1 ZINC000054285571 348548113 /nfs/dbraw/zinc/54/81/13/348548113.db2.gz QGMHMNMLGPEAOX-UHFFFAOYSA-N 0 0 287.323 0.571 50 10 CCCARN O=C1NC(=S)NC(=O)C1=CNN1CCCCC1 ZINC000002268927 296359451 /nfs/dbraw/zinc/35/94/51/296359451.db2.gz OHRZNPAWKFNVRA-UHFFFAOYSA-N 0 0 254.315 0.232 50 10 CCCARN COC(=O)C1=C(C)NC(=O)N[C@@H]1c1ccc(O)c(O)c1 ZINC000005232008 170078084 /nfs/dbraw/zinc/07/80/84/170078084.db2.gz XWUVGYAGKRWTEY-LLVKDONJSA-N 0 0 278.264 0.899 50 10 CCCARN COC(=O)c1ccc(C=C2C(=O)NC(=S)NC2=O)cc1 ZINC000003156063 277157995 /nfs/dbraw/zinc/15/79/95/277157995.db2.gz XUFVBFPHHPJPRB-UHFFFAOYSA-N 0 0 290.300 0.388 50 10 CCCARN O=C1c2cccc(O)c2CN1[C@@H]1CCC(=O)NC1=O ZINC000095585770 185011908 /nfs/dbraw/zinc/01/19/08/185011908.db2.gz HGPRKOYQOBYISD-SECBINFHSA-N 0 0 260.249 0.153 50 10 CCCARN O=C1c2cccc(O)c2CN1[C@H]1CCC(=O)NC1=O ZINC000095585771 185013141 /nfs/dbraw/zinc/01/31/41/185013141.db2.gz HGPRKOYQOBYISD-VIFPVBQESA-N 0 0 260.249 0.153 50 10 CCCARN Cc1nn(-c2nnnn2-c2ccc(N)cc2)c(C)c1N ZINC000064370307 282252266 /nfs/dbraw/zinc/25/22/66/282252266.db2.gz MVSMUELEPZYBFG-UHFFFAOYSA-N 0 0 270.300 0.629 50 10 CCCARN Nc1ccc(N)c2c1C(=O)c1c(N)ccc(N)c1C2=O ZINC000003861518 347986607 /nfs/dbraw/zinc/98/66/07/347986607.db2.gz JSFUMBWFPQSADC-UHFFFAOYSA-N 0 0 268.276 0.791 50 10 in-vitro CCCARN COc1ccc2c(c1)CCCN2CC(=O)N1CCNC1=O ZINC000009469055 348014029 /nfs/dbraw/zinc/01/40/29/348014029.db2.gz NNMYJFWNGQQQDL-UHFFFAOYSA-N 0 0 289.335 1.000 50 10 CCCARN CN1CCCc2cc(CNC(=O)Cn3cnnn3)ccc21 ZINC000058768851 348631168 /nfs/dbraw/zinc/63/11/68/348631168.db2.gz PFQKFBNJMBRTAT-UHFFFAOYSA-N 0 0 286.339 0.372 50 10 CCCARN COc1cccc(O)c1C[N@@H+]1C[C@H](N(C)C)C[C@H]1C(=O)[O-] ZINC000065384963 348712761 /nfs/dbraw/zinc/71/27/61/348712761.db2.gz FUYPEWMNBAYUPZ-PWSUYJOCSA-N 0 0 294.351 0.990 50 10 CCCARN O=C(Cn1cnc([N+](=O)[O-])n1)c1ccc(O)c(O)c1 ZINC000000036459 347936534 /nfs/dbraw/zinc/93/65/34/347936534.db2.gz NJYZXVXIVXSMQD-UHFFFAOYSA-N 0 0 264.197 0.480 50 10 CCCARN O=C(NN1C(=O)CSC1=S)c1ccncc1 ZINC000001056951 347953101 /nfs/dbraw/zinc/95/31/01/347953101.db2.gz PJRSYKJVEBWMKO-UHFFFAOYSA-N 0 0 253.308 0.587 50 10 CCCARN Nc1ccc(CC(=O)N2CCN(c3ncccn3)CC2)cc1 ZINC000020185735 348076675 /nfs/dbraw/zinc/07/66/75/348076675.db2.gz FQEOLYAJAKNZIC-UHFFFAOYSA-N 0 0 297.362 0.950 50 10 CCCARN COc1cc(C=C2NC(=O)C(=S)C(=O)N2)ccc1O ZINC000075270682 349029899 /nfs/dbraw/zinc/02/98/99/349029899.db2.gz ILPRMIGQXTYUEJ-UHFFFAOYSA-N 0 0 278.289 0.315 50 10 CCCARN CC(=O)C(C(C)=O)C1(O)C(=O)c2ccccc2C1=O ZINC000012436967 388784298 /nfs/dbraw/zinc/78/42/98/388784298.db2.gz UNWNYZDNRAAMSU-UHFFFAOYSA-N 0 0 260.245 0.591 50 10 CCCARN Cc1cc(NS(C)(=O)=O)ccc1NS(C)(=O)=O ZINC000005516149 170107102 /nfs/dbraw/zinc/10/71/02/170107102.db2.gz WHOOERCWCZOEKM-UHFFFAOYSA-N 0 0 278.355 0.738 50 10 CCCARN CC(C)(C)SCCNC=C1C(=O)NC(=S)NC1=O ZINC000005669319 170125966 /nfs/dbraw/zinc/12/59/66/170125966.db2.gz BIJTZYYTTWZYMG-UHFFFAOYSA-N 0 0 287.410 0.523 50 10 CCCARN O=C(NCc1ccc(N2CCCC2)cc1)[C@H]1CNC(=O)N1 ZINC000089787758 349407513 /nfs/dbraw/zinc/40/75/13/349407513.db2.gz XKCZIPOTEHFYSM-CYBMUJFWSA-N 0 0 288.351 0.584 50 10 CCCARN COC(=O)CC(=O)N1CCN(c2ccc(OC)cc2)CC1 ZINC000003049033 134641602 /nfs/dbraw/zinc/64/16/02/134641602.db2.gz QQJKADUUUQKJPJ-UHFFFAOYSA-N 0 0 292.335 0.907 50 10 CCCARN CCN(N=Nc1nonc1OC)c1nonc1OC ZINC000252628238 521469675 /nfs/dbraw/zinc/46/96/75/521469675.db2.gz SLLMOBZQBIQARH-UHFFFAOYSA-N 0 0 269.221 0.995 50 10 CCCARN COC(=O)CNC=C1C(=O)N(C)N=C1C(F)(F)F ZINC000100284155 185710862 /nfs/dbraw/zinc/71/08/62/185710862.db2.gz XQVKINWKQUTXTQ-HYXAFXHYSA-N 0 0 265.191 0.023 50 10 CCCARN COc1cc(C(=O)NN2C(=O)CSC2=S)ccc1O ZINC000001248716 347953114 /nfs/dbraw/zinc/95/31/14/347953114.db2.gz URDKEXIEBJLQAZ-UHFFFAOYSA-N 0 0 298.345 0.906 50 10 CCCARN CCOC(=O)Cc1nnc2ccc(S(C)(=O)=O)cc2n1 ZINC000075260990 349029997 /nfs/dbraw/zinc/02/99/97/349029997.db2.gz YTZKKASLOBUGRT-UHFFFAOYSA-N 0 0 295.320 0.534 50 10 CCCARN O=C1NC(=S)N(C2CC2)C(=O)C1=CNC[C@H]1CCCO1 ZINC000005624790 170121391 /nfs/dbraw/zinc/12/13/91/170121391.db2.gz YSOOOFFJOSDQBZ-YIXGCBLDSA-N 0 0 295.364 0.045 50 10 CCCARN CN(C)c1ccc(NC=C2C(=O)NC(=S)NC2=O)cc1 ZINC000006024789 170169154 /nfs/dbraw/zinc/16/91/54/170169154.db2.gz GKIDKXVMGYNKFO-UHFFFAOYSA-N 0 0 290.348 0.579 50 10 CCCARN O=S1(=O)C=C[C@H]2ONC(c3ccc(O)c(O)c3)=C21 ZINC000888102204 631296149 /nfs/dbraw/zinc/29/61/49/631296149.db2.gz OZZPJWACGYDHNW-SECBINFHSA-N 0 0 267.262 0.612 50 10 CCCARN O=C1[N-]C(=O)C(=CNCCC[NH2+]C2CCCCC2)C(=O)N1 ZINC000019595586 348065561 /nfs/dbraw/zinc/06/55/61/348065561.db2.gz FSVOWBRPTXQNSZ-UHFFFAOYSA-N 0 0 294.355 0.138 50 10 CCCARN CS(=O)(=O)N1CCCN(c2ccc(N)cc2)CC1 ZINC000020270837 348077733 /nfs/dbraw/zinc/07/77/33/348077733.db2.gz LJKMZKFYELZQMV-UHFFFAOYSA-N 0 0 269.370 0.741 50 10 CCCARN COc1ccc(N2CCN([C@@H](C)C(N)=O)CC2)cc1 ZINC000057322007 348607416 /nfs/dbraw/zinc/60/74/16/348607416.db2.gz SEOKZSCKQFTMPB-NSHDSACASA-N 0 0 263.341 0.691 50 10 CCCARN Cc1cccc(NC=C2C(=O)NC(=S)NC2=O)c1 ZINC000000206485 169574218 /nfs/dbraw/zinc/57/42/18/169574218.db2.gz ZHEBRRWFMCHRRS-UHFFFAOYSA-N 0 0 261.306 0.822 50 10 CCCARN CC(C)CCCNC=C1C(=O)N(C)C(=O)N(C)C1=O ZINC000005858432 170147936 /nfs/dbraw/zinc/14/79/36/170147936.db2.gz UVGMZLTXFZQPRN-UHFFFAOYSA-N 0 0 267.329 0.947 50 10 CCCARN CN1C(=O)C(=CNC2CCCCC2)C(=O)NC1=S ZINC000006493838 289789982 /nfs/dbraw/zinc/78/99/82/289789982.db2.gz PBEPTOHXKPGDQR-VQHVLOKHSA-N 0 0 267.354 0.666 50 10 CCCARN Cc1ccc(NNC=C2C(=O)NC(=S)NC2=O)cc1 ZINC000003066973 347976500 /nfs/dbraw/zinc/97/65/00/347976500.db2.gz BDGPJGHUARYMND-UHFFFAOYSA-N 0 0 276.321 0.326 50 10 CCCARN COC(=O)/C=C/c1ccc(N2CC(O)C2)c([N+](=O)[O-])c1 ZINC000057838895 348616770 /nfs/dbraw/zinc/61/67/70/348616770.db2.gz LRPCWHMEYCHJFN-HWKANZROSA-N 0 0 278.264 0.962 50 10 CCCARN COc1cc(C=C2C(=O)NC(=S)N(C)C2=O)ccc1O ZINC000000195260 388752249 /nfs/dbraw/zinc/75/22/49/388752249.db2.gz OCLANNNAYRSKDU-VMPITWQZSA-N 0 0 292.316 0.657 50 10 CCCARN COc1ccc(N2CC[NH+](CC(=O)[O-])CC2)cc1 ZINC000006136628 348003589 /nfs/dbraw/zinc/00/35/89/348003589.db2.gz RCTDDWZVRYXUAY-UHFFFAOYSA-N 0 0 250.298 0.902 50 10 CCCARN CN1C(=O)C(=CNC2CCCC2)C(=O)N(C)C1=O ZINC000006816805 348005610 /nfs/dbraw/zinc/00/56/10/348005610.db2.gz KWVVAGULDVKNTC-UHFFFAOYSA-N 0 0 251.286 0.453 50 10 CCCARN CN1C(=O)/C(=C\N2CCCCC2)C(=O)NC1=S ZINC000004949947 282605158 /nfs/dbraw/zinc/60/51/58/282605158.db2.gz KZXXDQCFVUWEGQ-FPLPWBNLSA-N 0 0 253.327 0.229 50 10 CCCARN CCO[C@@]1(O)C(=O)c2ccccc2C(=O)[C@]1(O)OCC ZINC000000192431 388752239 /nfs/dbraw/zinc/75/22/39/388752239.db2.gz VLUBPIGVCFIODX-KBPBESRZSA-N 0 0 280.276 0.516 50 10 CCCARN Cc1cc(CNC(=O)[C@@H](C)NC(N)=O)ccc1N(C)C ZINC000078912527 388991581 /nfs/dbraw/zinc/99/15/81/388991581.db2.gz ASIXCOSLXZJYSN-SNVBAGLBSA-N 0 0 278.356 0.734 50 10 CCCARN COc1cc(NS(C)(=O)=O)ccc1NS(C)(=O)=O ZINC000001610486 169724579 /nfs/dbraw/zinc/72/45/79/169724579.db2.gz SBFGJVZAUCNRMO-UHFFFAOYSA-N 0 0 294.354 0.438 50 10 CCCARN C[C@H](NC(=O)CN1CCN(C)C1=O)c1ccccc1O ZINC000426594849 230424056 /nfs/dbraw/zinc/42/40/56/230424056.db2.gz MJXRVBSTTFUPJF-JTQLQIEISA-N 0 0 277.324 0.937 50 10 CCCARN COc1ccc(N2CCN(S(C)(=O)=O)CC2)cc1 ZINC000000303672 347943944 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