smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name N=c1c(S(=O)(=O)c2ccc(Cl)cc2)cc2c(=O)n3ccccc3nc2n1CCN1CCOCC1 ZINC000000704032 193900147 /nfs/dbraw/zinc/90/01/47/193900147.db2.gz AWHLUXDXYLBVJW-UHFFFAOYSA-N 0 0 499.980 1.947 50 5 JDBARN COc1ccc(Cc2nn3c(=O)/c(=C/c4cccc([N+](=O)[O-])c4)sc3nc2=O)cc1OC ZINC000001838262 194149232 /nfs/dbraw/zinc/14/92/32/194149232.db2.gz RLTPJNVEVCUNCT-WQRHYEAKSA-N 0 0 452.448 1.575 50 5 JDBARN C[C@@H](O)[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCc1cc([N+](=O)[O-])cc2c1OCOC2 ZINC000003314945 194278203 /nfs/dbraw/zinc/27/82/03/194278203.db2.gz ZMCGBCXYLRRARB-PIGZYNQJSA-N 0 0 486.886 1.886 50 5 JDBARN C[C@H](NS(=O)(=O)c1cccc2nsnc21)C(=O)OCc1cc([N+](=O)[O-])cc2c1OCOC2 ZINC000003296188 194270500 /nfs/dbraw/zinc/27/05/00/194270500.db2.gz XRDABBPERIGOTE-JTQLQIEISA-N 0 0 480.480 1.876 50 5 JDBARN O=C(CCN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)OCC(=O)c1ccc2c(c1)NC(=O)CO2 ZINC000003331772 194285862 /nfs/dbraw/zinc/28/58/62/194285862.db2.gz GEDOSHYIPYZNSH-UHFFFAOYSA-N 0 0 453.363 1.338 50 5 JDBARN Cc1csc(Sc2ccc([N+](=O)[O-])cc2C(=O)OCC(=O)N[C@@H]2CCS(=O)(=O)C2)n1 ZINC000003362406 194301278 /nfs/dbraw/zinc/30/12/78/194301278.db2.gz OHUHXONAFQGLPI-LLVKDONJSA-N 0 0 471.538 1.971 50 5 JDBARN Cc1ccc(N2C(=O)C[C@H](N3CCN(S(=O)(=O)c4ccc([N+](=O)[O-])cc4)CC3)C2=O)cc1 ZINC000003423566 194319375 /nfs/dbraw/zinc/31/93/75/194319375.db2.gz AWVJJDZHQMNFAX-IBGZPJMESA-N 0 0 458.496 1.542 50 5 JDBARN COC(=O)c1sc(NC(=O)CN2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)c(C(=O)OC)c1C ZINC000003602200 194340426 /nfs/dbraw/zinc/34/04/26/194340426.db2.gz SJKNBQFJJQJVAP-UHFFFAOYSA-N 0 0 461.408 1.773 50 5 JDBARN N=c1c(S(=O)(=O)c2ccccc2)cc2c(=O)n3ccccc3nc2n1CCN1CCOCC1 ZINC000004112240 194379843 /nfs/dbraw/zinc/37/98/43/194379843.db2.gz GOOBXUMXIASHCD-UHFFFAOYSA-N 0 0 465.535 1.294 50 5 JDBARN O=C(NCc1ccccc1Cl)C(=O)NC[C@H]1OCCN1S(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000009600336 194801896 /nfs/dbraw/zinc/80/18/96/194801896.db2.gz KVJNXSVKQGPQPU-QGZVFWFLSA-N 0 0 482.902 1.028 50 5 JDBARN Cc1c(NS(=O)(=O)c2ccc(N3CCN(C)CC3)c([N+](=O)[O-])c2)c(=O)n(-c2ccccc2)n1C ZINC000009612798 194818317 /nfs/dbraw/zinc/81/83/17/194818317.db2.gz MNEJDECRTZDHOQ-UHFFFAOYSA-N 0 0 486.554 1.945 50 5 JDBARN Cc1ccc(OCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)c([N+](=O)[O-])n1 ZINC000009661690 194856506 /nfs/dbraw/zinc/85/65/06/194856506.db2.gz NHMRDQLJHCOUIU-UHFFFAOYSA-N 0 0 470.891 1.990 50 5 JDBARN CC(=O)Nc1ccc(S(=O)(=O)NCCC(=O)OCC(=O)Nc2cccc([N+](=O)[O-])c2C)cc1 ZINC000009882297 195010172 /nfs/dbraw/zinc/01/01/72/195010172.db2.gz OAHHCVJAENWGDD-UHFFFAOYSA-N 0 0 478.483 1.712 50 5 JDBARN CC(=O)Nc1ccc(S(=O)(=O)NCC(=O)OCC(=O)Nc2ccc(C)cc2[N+](=O)[O-])cc1 ZINC000009883331 195011610 /nfs/dbraw/zinc/01/16/10/195011610.db2.gz XDHVBLTXURSBOB-UHFFFAOYSA-N 0 0 464.456 1.322 50 5 JDBARN O=C(COC(=O)CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)Nc1ccc([N+](=O)[O-])cc1 ZINC000012648519 195074707 /nfs/dbraw/zinc/07/47/07/195074707.db2.gz ZZRFWDJXRZJBGL-UHFFFAOYSA-N 0 0 477.495 1.730 50 5 JDBARN O=c1cc(COc2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])nc2sccn21 ZINC000012789016 195130209 /nfs/dbraw/zinc/13/02/09/195130209.db2.gz YYLWHPOOFSYMJU-UHFFFAOYSA-N 0 0 452.470 1.264 50 5 JDBARN O=C(c1ccc(-n2cncn2)c([N+](=O)[O-])c1)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 ZINC000012853526 195156170 /nfs/dbraw/zinc/15/61/70/195156170.db2.gz HRJRRPQCBZBLAH-UHFFFAOYSA-N 0 0 476.902 1.976 50 5 JDBARN O=C(NCCOc1ccccc1F)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC000012870250 195163061 /nfs/dbraw/zinc/16/30/61/195163061.db2.gz LUAKEKHEBNSLLA-UHFFFAOYSA-N 0 0 452.464 1.829 50 5 JDBARN CCCCn1c(N)c(N(CC(C)C)C(=O)CCNC(=O)c2ccc([N+](=O)[O-])cc2)c(=O)[nH]c1=O ZINC000012872870 195164315 /nfs/dbraw/zinc/16/43/15/195164315.db2.gz ZOTRVUUYTGFLSA-UHFFFAOYSA-N 0 0 474.518 1.636 50 5 JDBARN O=C(COC(=O)CNC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)NCC1(N2CCOCC2)CCCCC1 ZINC000012878168 195167315 /nfs/dbraw/zinc/16/73/15/195167315.db2.gz LTZRQBMKWGELNY-UHFFFAOYSA-N 0 0 496.948 1.673 50 5 JDBARN Cn1c(CN2CCN(S(C)(=O)=O)CC2)nc2cc(NC(=O)c3ccc([N+](=O)[O-])cc3)ccc21 ZINC000020893112 195237919 /nfs/dbraw/zinc/23/79/19/195237919.db2.gz PKQLZPDTAODZIM-UHFFFAOYSA-N 0 0 472.527 1.811 50 5 JDBARN CN1C(=O)Cc2cc(S(=O)(=O)CCC(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)ccc21 ZINC000020982315 195259059 /nfs/dbraw/zinc/25/90/59/195259059.db2.gz ATPYAQSNTMFBGK-UHFFFAOYSA-N 0 0 472.523 1.626 50 5 JDBARN O=C([C@@H]1CCCN1c1nnc(N2CCCC2=O)s1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000021025942 195268803 /nfs/dbraw/zinc/26/88/03/195268803.db2.gz ROUWKEOPSXBWPT-KRWDZBQOSA-N 0 0 471.543 1.891 50 5 JDBARN CCOC(=O)C1=C(COC(=O)Cn2nc(C)c([N+](=O)[O-])c2C)NC(=O)N[C@@H]1c1ccccc1 ZINC000016044112 520519878 /nfs/dbraw/zinc/51/98/78/520519878.db2.gz MYNAZRYTGNONFS-GOSISDBHSA-N 0 0 457.443 1.823 50 5 JDBARN CC1(C)O[C@H]2O[C@H](C(=O)NCC(=O)Nc3cccc([N+](=O)[O-])c3)[C@@H]3OC(C)(C)O[C@@H]3[C@H]2O1 ZINC000002134489 520613130 /nfs/dbraw/zinc/61/31/30/520613130.db2.gz RWGMMJZOUYHWHT-QYXWGXCQSA-N 0 0 451.432 1.046 50 5 biogenic JDBARN CCN(CC)S(=O)(=O)c1ccc(N2CCN(CC(=O)N3CCCCC3)CC2)c([N+](=O)[O-])c1 ZINC000016636430 520800341 /nfs/dbraw/zinc/80/03/41/520800341.db2.gz QFWKOIFCMCLOCM-UHFFFAOYSA-N 0 0 467.592 1.760 50 5 JDBARN CCOc1ccc(S(=O)(=O)N2CCN(C[C@@H](O)COc3cccc([N+](=O)[O-])c3)CC2)cc1 ZINC000025562141 521196784 /nfs/dbraw/zinc/19/67/84/521196784.db2.gz IUFSXUHCBYGAFM-GOSISDBHSA-N 0 0 465.528 1.740 50 5 JDBARN COC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1N1CCN(CC(=O)NCc2ccccc2)CC1 ZINC000048310591 521914643 /nfs/dbraw/zinc/91/46/43/521914643.db2.gz XWTZLRZIUCNWMO-UHFFFAOYSA-N 0 0 457.443 1.728 50 5 JDBARN COc1cc(C(=O)N2CCN(CC(=O)N3CCCCC3)CC2)c([N+](=O)[O-])c(OC)c1OC ZINC000025384192 522081915 /nfs/dbraw/zinc/08/19/15/522081915.db2.gz KSXFIQBRNSZWLC-UHFFFAOYSA-N 0 0 450.492 1.391 50 5 JDBARN COC(=O)c1ccc(NC(=O)CN2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)cc1 ZINC000016520440 522093111 /nfs/dbraw/zinc/09/31/11/522093111.db2.gz QLTMIRQVDIVWKA-UHFFFAOYSA-N 0 0 462.484 1.326 50 5 JDBARN COC(=O)CCCNC(=O)[C@@H](CC(C)C)NC(=O)CCNC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000041157716 523026087 /nfs/dbraw/zinc/02/60/87/523026087.db2.gz USQMYGHNQBZEJI-QGZVFWFLSA-N 0 0 450.492 1.315 50 5 JDBARN COC(=O)CCCNC(=O)[C@H](CC(C)C)NC(=O)CCNC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000041157713 523028190 /nfs/dbraw/zinc/02/81/90/523028190.db2.gz USQMYGHNQBZEJI-KRWDZBQOSA-N 0 0 450.492 1.315 50 5 JDBARN CN1C(=O)[C@@]2(Cc3cc([N+](=O)[O-])ccc3N3CCN(C(=O)c4ccccc4)C[C@@H]32)C(=O)NC1=S ZINC000012416553 523723521 /nfs/dbraw/zinc/72/35/21/523723521.db2.gz VZUFDUGWXXLLOB-WZONZLPQSA-N 0 0 479.518 1.341 50 5 JDBARN COC(=O)[C@H]1[C@H](c2ccc([N+](=O)[O-])cc2)N[C@@H](c2ccc([N+](=O)[O-])cc2)[C@@H](C(=O)OC)S1(=O)=O ZINC000013303489 523998260 /nfs/dbraw/zinc/99/82/60/523998260.db2.gz XFDBQRPYNNBGRW-XLAORIBOSA-N 0 0 493.450 1.387 50 5 JDBARN COc1ccc(NC(=O)COC(=O)CN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)c([N+](=O)[O-])c1 ZINC000006163492 524499428 /nfs/dbraw/zinc/49/94/28/524499428.db2.gz FGLCCBIKBRSQEV-UHFFFAOYSA-N 0 0 458.339 1.290 50 5 JDBARN Cc1ccc(N(C[C@H](O)CN2C(=O)NC(C)(C)C2=O)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000002197537 524899316 /nfs/dbraw/zinc/89/93/16/524899316.db2.gz OEYGMMFTHQSLJB-QGZVFWFLSA-N 0 0 476.511 1.790 50 5 JDBARN Cc1ccc(NC(=O)CN2CCN(C(=O)CN3CCN(c4ccccc4[N+](=O)[O-])CC3)CC2)cc1 ZINC000015443419 525052519 /nfs/dbraw/zinc/05/25/19/525052519.db2.gz DTTDONFKFAHDCK-UHFFFAOYSA-N 0 0 480.569 1.808 50 5 JDBARN C[C@@H](NC(=O)CCNc1ccc(S(N)(=O)=O)cc1[N+](=O)[O-])c1ccc2c(c1)NC(=O)CO2 ZINC000033119301 525089271 /nfs/dbraw/zinc/08/92/71/525089271.db2.gz ZJWAAFACLNVLEG-LLVKDONJSA-N 0 0 463.472 1.253 50 5 JDBARN Cc1ccc(OCC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)c([N+](=O)[O-])n1 ZINC000002619739 525380419 /nfs/dbraw/zinc/38/04/19/525380419.db2.gz ZMIOJBDLDMBTHG-UHFFFAOYSA-N 0 0 454.892 1.864 50 5 JDBARN Cc1cccn2c1nc1c(cc(C(=O)NC3CCCC3)c(=N)n1CCN1CCOCC1)c2=O ZINC000016225308 525466747 /nfs/dbraw/zinc/46/67/47/525466747.db2.gz HONPLBAFBNCTRP-UHFFFAOYSA-N 0 0 450.543 1.442 50 5 JDBARN Cc1ccc(S(=O)(=O)NCC(=O)NCC(=O)OCc2ccc([N+](=O)[O-])cc2Cl)cc1 ZINC000016426540 525563681 /nfs/dbraw/zinc/56/36/81/525563681.db2.gz LXJXMJDPFVODGX-UHFFFAOYSA-N 0 0 455.876 1.695 50 5 JDBARN C[C@@]1(c2ccc([N+](=O)[O-])cc2)NC(=O)N(CC(=O)N2CCN(C(=O)c3cccs3)CC2)C1=O ZINC000008709050 525891091 /nfs/dbraw/zinc/89/10/91/525891091.db2.gz MCJJFOKAGXLVEJ-NRFANRHFSA-N 0 0 471.495 1.408 50 5 JDBARN Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCC(C(=O)NCCN2C[C@@H](C)O[C@@H](C)C2)CC1 ZINC000022611895 526084698 /nfs/dbraw/zinc/08/46/98/526084698.db2.gz WBYPLULGXPFEQA-CALCHBBNSA-N 0 0 468.576 1.529 50 5 JDBARN Cc1ccc(C(=O)NCCS(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)cc1[N+](=O)[O-] ZINC000017121421 526168517 /nfs/dbraw/zinc/16/85/17/526168517.db2.gz JRYREQDTXJQKGS-UHFFFAOYSA-N 0 0 450.492 1.924 50 5 JDBARN Cc1ccc2nc3c(cc(C(=O)NCc4ccco4)c(=N)n3CCCN3CCOCC3)c(=O)n2c1 ZINC000016750705 526255621 /nfs/dbraw/zinc/25/56/21/526255621.db2.gz URQWUWPABGOSDH-UHFFFAOYSA-N 0 0 476.537 1.682 50 5 JDBARN Cc1nn(Cc2noc(C(=O)NCCNC(=O)c3ccccc3[N+](=O)[O-])n2)c(C)c1Br ZINC000020294522 526300696 /nfs/dbraw/zinc/30/06/96/526300696.db2.gz BGWRKRMDXPPLDB-UHFFFAOYSA-N 0 0 492.290 1.762 50 5 JDBARN O=C(c1cc([N+](=O)[O-])ccc1N1CCOCC1)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1 ZINC000012521874 526628772 /nfs/dbraw/zinc/62/87/72/526628772.db2.gz YUNYBBPWXCOJHM-UHFFFAOYSA-N 0 0 478.502 1.717 50 5 JDBARN O=C(c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)N1CCN(C(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)CC1 ZINC000033354402 526628792 /nfs/dbraw/zinc/62/87/92/526628792.db2.gz KMWYWCKPLAQJCD-UHFFFAOYSA-N 0 0 474.342 1.918 50 5 JDBARN O=C(CN1CCN(c2ccccc2[N+](=O)[O-])CC1)N(Cc1cccs1)[C@@H]1CCS(=O)(=O)C1 ZINC000046555877 526783480 /nfs/dbraw/zinc/78/34/80/526783480.db2.gz VXJNTJQGBMGWTE-QGZVFWFLSA-N 0 0 478.596 1.994 50 5 JDBARN Cn1c2cc([N+](=O)[O-])c(N3CCN(C(=O)c4cncc(Br)c4)CC3)cc2n(C)c1=O ZINC000016425197 527096578 /nfs/dbraw/zinc/09/65/78/527096578.db2.gz MWOJXIPWRTZPMA-UHFFFAOYSA-N 0 0 475.303 1.905 50 5 JDBARN [NH3+][C@H](CCCCNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)[O-] ZINC000005460577 527385157 /nfs/dbraw/zinc/38/51/57/527385157.db2.gz CZDGIHFIUNLSOO-SJLPKXTDSA-N 0 0 475.458 1.930 50 5 JDBARN Cc1ccc(S(=O)(=O)N(C[C@@H](O)CN2C(=O)NC(C)(C)C2=O)c2cccc([N+](=O)[O-])c2)cc1 ZINC000002203404 554091873 /nfs/dbraw/zinc/09/18/73/554091873.db2.gz ANYAMHUPTIUURU-KRWDZBQOSA-N 0 0 476.511 1.994 50 5 JDBARN Cc1ccc(Cn2c(=N)c(C(=O)NCCN3CCOCC3)cc3c2nc2c(C)cccn2c3=O)cc1 ZINC000002265686 554125003 /nfs/dbraw/zinc/12/50/03/554125003.db2.gz BPQHESJZHIJDLE-UHFFFAOYSA-N 0 0 486.576 1.856 50 5 JDBARN Cc1ccc(CNC(=O)c2cc3c(nc4ccccn4c3=O)n(CCN3CCOCC3)c2=N)cc1 ZINC000002392140 554179844 /nfs/dbraw/zinc/17/98/44/554179844.db2.gz WQCYBSYUQRZBJK-UHFFFAOYSA-N 0 0 472.549 1.699 50 5 JDBARN Cc1cccn2c1nc1c(cc(C(=O)NC3CCCCC3)c(=N)n1CCN1CCOCC1)c2=O ZINC000002508764 554231477 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