smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(C(=O)NCCS(=O)(=O)N2CCN(c3ccc(OC)cc3)CC2)cc1 ZINC000010188085 132243357 /nfs/dbraw/zinc/24/33/57/132243357.db2.gz VRPPNBLDACHOHE-UHFFFAOYSA-N 0 0 433.530 1.586 50 10 IDCARN CCOc1ccc(N2CN=c3s/c(=C4/c5cc(OC)ccc5NC4=O)c(=O)n3C2)cc1 ZINC000002250132 132249979 /nfs/dbraw/zinc/24/99/79/132249979.db2.gz LJUXXDSGDIYLSY-HNENSFHCSA-N 0 0 436.493 1.523 50 10 IDCARN C[C@H]1CCCC[C@@]12NC(=O)N(CC(=O)N(C)Cc1ccc(N3CCOCC3)cc1)C2=O ZINC000008127944 132280900 /nfs/dbraw/zinc/28/09/00/132280900.db2.gz ZNETYQYNCBWICP-GAJHUEQPSA-N 0 0 428.533 1.982 50 10 IDCARN COc1ccc(N2CCN(c3cc(N(C)CCO)c([N+](=O)[O-])c4nonc43)CC2)cc1 ZINC000008662286 132289497 /nfs/dbraw/zinc/28/94/97/132289497.db2.gz MXGPNJIUFZXGAG-UHFFFAOYSA-N 0 0 428.449 1.895 50 10 IDCARN CCNc1nc2nnc(SCC(=O)Nc3ccc4c(c3)OCCO4)n2c(NCC)n1 ZINC000022079550 520359387 /nfs/dbraw/zinc/35/93/87/520359387.db2.gz RCKSFTADGFUAOM-UHFFFAOYSA-N 0 0 430.494 1.885 50 10 IDCARN CCOC(=O)[C@H]1CCCN(C(=O)CSc2nc(-c3ccco3)nc3cc(=O)[nH]n32)C1 ZINC000021537479 521290102 /nfs/dbraw/zinc/29/01/02/521290102.db2.gz IISHOIZKPKBHAP-LBPRGKRZSA-N 0 0 431.474 1.571 50 10 IDCARN CC[C@@H](C)N1C(=O)C(=CNCc2nc(-c3ccc(OC)c(OC)c3)no2)C(=O)NC1=S ZINC000020622903 522104307 /nfs/dbraw/zinc/10/43/07/522104307.db2.gz QDFMBQRWRGBIRT-VSXLWIIGSA-N 0 0 445.501 1.769 50 10 IDCARN COCC(=O)N(C)CC(=O)N1N=C(c2cccn2C)C[C@H]1c1cc(OC)ccc1OC ZINC000035963827 522719582 /nfs/dbraw/zinc/71/95/82/522719582.db2.gz LDILOVPFRWXVLP-IBGZPJMESA-N 0 0 428.489 1.825 50 10 IDCARN COCCN(CC(=O)N1N=C(c2cccn2C)C[C@@H]1c1ccc2c(c1)OCO2)C(C)=O ZINC000035962762 523653555 /nfs/dbraw/zinc/65/35/55/523653555.db2.gz UPVCYUGUALOEPM-LJQANCHMSA-N 0 0 426.473 1.926 50 10 IDCARN COc1ccc(N2CCN(C(=O)[C@H]3CCC(=O)N3S(=O)(=O)c3ccccc3)CC2)cc1 ZINC000021940566 524418034 /nfs/dbraw/zinc/41/80/34/524418034.db2.gz FGYFAPCONLHLOK-HXUWFJFHSA-N 0 0 443.525 1.724 50 10 IDCARN Cc1cc(NC(=O)C(=O)NC[C@@H](c2ccc3c(c2)CCCN3C)N2CCOCC2)no1 ZINC000022734903 525108717 /nfs/dbraw/zinc/10/87/17/525108717.db2.gz AMJIVLFNBOMNJM-IBGZPJMESA-N 0 0 427.505 1.494 50 10 IDCARN CS(=O)(=O)Nc1ccc(NS(=O)(=O)c2cccc(S(N)(=O)=O)c2)cc1Cl ZINC000012933383 525222594 /nfs/dbraw/zinc/22/25/94/525222594.db2.gz HCJQJJHBOPJSOI-UHFFFAOYSA-N 0 0 439.924 1.160 50 10 IDCARN COc1cccc(NC(=O)C(=O)NC[C@H](c2ccc3c(c2)CCN3C)N2CCOCC2)c1 ZINC000022734082 526166475 /nfs/dbraw/zinc/16/64/75/526166475.db2.gz UUESGRONLMATLQ-JOCHJYFZSA-N 0 0 438.528 1.816 50 10 IDCARN CCN1C(=O)/C(=C/c2c(N3CCC(C(N)=O)CC3)nc3ccccn3c2=O)SC1=S ZINC000002373551 535425097 /nfs/dbraw/zinc/42/50/97/535425097.db2.gz CPHQUNQZQXVVFS-KAMYIIQDSA-N 0 0 443.554 1.617 50 10 IDCARN COc1ccc(N2CCN3c4ccccc4CC4(C(=O)N(C)C(=O)N(C)C4=O)[C@H]3C2)cc1 ZINC000009216063 536704079 /nfs/dbraw/zinc/70/40/79/536704079.db2.gz QLQMXKQPTQTOIS-HXUWFJFHSA-N 0 0 434.496 1.983 50 10 IDCARN COc1ccc(NC(=O)C[C@H]2N=C(N3CCN(c4ccc(OC)cc4)CC3)NC2=O)cc1 ZINC000013730838 536782309 /nfs/dbraw/zinc/78/23/09/536782309.db2.gz AWGCULQSQQAPNY-HXUWFJFHSA-N 0 0 437.500 1.709 50 10 IDCARN CCN1C(=O)/C(=C/c2cn(CC(=O)N3CCOCC3)c3ccccc23)C(=O)NC1=S ZINC000001132350 555645397 /nfs/dbraw/zinc/64/53/97/555645397.db2.gz UFMMZZBZJLZHER-LFIBNONCSA-N 0 0 426.498 1.147 50 10 IDCARN COc1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)cc(I)c1O ZINC000001176600 555669964 /nfs/dbraw/zinc/66/99/64/555669964.db2.gz WKHRYSQOWTZTSN-UHFFFAOYSA-N 0 0 432.239 1.604 50 10 IDCARN COC(=O)c1c(NC(=O)C[C@H]2SC[C@H](C(=O)OC)NC2=O)sc2c1CCCC2 ZINC000001770541 555713382 /nfs/dbraw/zinc/71/33/82/555713382.db2.gz ZQVJVCHBKJBYEM-ZYHUDNBSSA-N 0 0 426.516 1.515 50 10 IDCARN COc1ccc(NS(=O)(=O)c2ccc(NC=C3C(=O)NC(=S)NC3=O)cc2)cc1 ZINC000003067174 556187473 /nfs/dbraw/zinc/18/74/73/556187473.db2.gz AQGMFVAIANBPDS-UHFFFAOYSA-N 0 0 432.483 1.323 50 10 IDCARN CCOc1cc(C=C2C(=O)NC(=S)NC2=O)cc(I)c1OC ZINC000015018652 556487098 /nfs/dbraw/zinc/48/70/98/556487098.db2.gz JEIFMRANHGDPLZ-UHFFFAOYSA-N 0 0 432.239 1.613 50 10 IDCARN COc1cccc(/C=C2\SC(=S)N([C@@H](C)C(=O)N[C@H]3C=CS(=O)(=O)C3)C2=O)c1 ZINC000013572105 556522523 /nfs/dbraw/zinc/52/25/23/556522523.db2.gz XEHUGKQSHVSUHK-ULGHFJRLSA-N 0 0 438.552 1.712 50 10 IDCARN C[C@H](C(=O)N(C)[C@H]1CCS(=O)(=O)C1)N1C(=O)/C(=C/c2cccs2)SC1=S ZINC000013573921 556524473 /nfs/dbraw/zinc/52/44/73/556524473.db2.gz ICQBAQJFAJYLTN-CHHQANOXSA-N 0 0 430.598 1.983 50 10 IDCARN COC(=O)c1cc(OC)c(OC)cc1N=Cc1c(C)[n-]n([C@H]2CCS(=O)(=O)C2)c1=O ZINC000013681380 556710731 /nfs/dbraw/zinc/71/07/31/556710731.db2.gz NPNMFKACNFKBGU-CJAAZZPWSA-N 0 0 437.474 1.191 50 10 IDCARN O=C1c2ccccc2C(=O)C12[C@H]1C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@@H]1[C@@H]1CCCN12 ZINC000247316691 556804202 /nfs/dbraw/zinc/80/42/02/556804202.db2.gz KMSSCWSHVANHII-RCCFBDPRSA-N 0 0 431.404 1.996 50 10 IDCARN COc1ccc(N2CCN(C(=O)c3c(C)nn([C@@H]4CCS(=O)(=O)C4)c3C)CC2)cc1 ZINC000072405482 556840630 /nfs/dbraw/zinc/84/06/30/556840630.db2.gz QVVDAWDROAXXDJ-GOSISDBHSA-N 0 0 432.546 1.831 50 10 IDCARN CN(C)c1ccc([C@@H](CNC(=O)C(=O)Nc2ccc([N+](=O)[O-])cc2)N2CCOCC2)cc1 ZINC000022998910 556841342 /nfs/dbraw/zinc/84/13/42/556841342.db2.gz WVOLISQMFSZSSZ-HXUWFJFHSA-N 0 0 441.488 1.789 50 10 IDCARN COc1ccc(O)c([C@@H]2[NH2+][C@](C)(C(=O)[O-])[C@H]3C(=O)N(c4ccccc4OC)C(=O)[C@H]23)c1 ZINC000019848977 556930477 /nfs/dbraw/zinc/93/04/77/556930477.db2.gz GUCGBFPPJOURLV-SUWCGCSTSA-N 0 0 426.425 1.703 50 10 IDCARN COc1ccc(-n2nnnc2CN2CCN(C(=O)COc3ccccc3F)CC2)cc1 ZINC000023134880 557017594 /nfs/dbraw/zinc/01/75/94/557017594.db2.gz ROHLVIKRWXNIIO-UHFFFAOYSA-N 0 0 426.452 1.533 50 10 IDCARN CC(C)N1C(=O)C(=CNc2ccc(S(N)(=O)=O)cc2)C(=O)N(Cc2ccco2)C1=O ZINC000100086150 557233611 /nfs/dbraw/zinc/23/36/11/557233611.db2.gz KREWFCQOVMXSDO-YBEGLDIGSA-N 0 0 432.458 1.622 50 10 IDCARN COc1ccc(NC(=O)C(=O)NC[C@H](c2ccc3c(c2)CCN3C)N2CCOCC2)cc1 ZINC000023857526 557376731 /nfs/dbraw/zinc/37/67/31/557376731.db2.gz XBVKVFWQHAINQR-JOCHJYFZSA-N 0 0 438.528 1.816 50 10 IDCARN COc1cccc(/C=C2/SC(=S)N([C@@H](C)C(=O)N[C@H]3C=CS(=O)(=O)C3)C2=O)c1 ZINC000033537034 557408380 /nfs/dbraw/zinc/40/83/80/557408380.db2.gz XEHUGKQSHVSUHK-KQAANWFRSA-N 0 0 438.552 1.712 50 10 IDCARN CN(C(=O)CN1C(=O)/C(=C\c2ccccc2F)SC1=S)[C@@H]1CCS(=O)(=O)C1 ZINC000033544303 557410183 /nfs/dbraw/zinc/41/01/83/557410183.db2.gz LLADJUMTAPCQMG-ZBQKXELDSA-N 0 0 428.532 1.672 50 10 IDCARN COc1cccc(/C=C2/SC(=S)N(CC(=O)N[C@@H]3CCS(=O)(=O)C3)C2=O)c1 ZINC000033545146 557410516 /nfs/dbraw/zinc/41/05/16/557410516.db2.gz QMYRYZWIJZGMPI-ZBQKXELDSA-N 0 0 426.541 1.200 50 10 IDCARN O=C(CCN1C(=O)/C(=C\c2ccccc2F)SC1=S)N[C@@H]1C=CS(=O)(=O)C1 ZINC000033584065 557414783 /nfs/dbraw/zinc/41/47/83/557414783.db2.gz PTZHZNWJDHENMP-ZMTLZGASSA-N 0 0 426.516 1.844 50 10 IDCARN COc1ccc(/C=C2/SC(=S)N(CCC(=O)N[C@H]3C=CS(=O)(=O)C3)C2=O)cc1 ZINC000033589469 557415525 /nfs/dbraw/zinc/41/55/25/557415525.db2.gz IIEWAVPZPZRFGH-LERPTODRSA-N 0 0 438.552 1.713 50 10 IDCARN COc1ccc(/C=C2/SC(=S)N([C@H](C)C(=O)N[C@H]3C=CS(=O)(=O)C3)C2=O)cc1 ZINC000033590088 557415834 /nfs/dbraw/zinc/41/58/34/557415834.db2.gz SGWHAYHXHQIDQH-JXIANXGOSA-N 0 0 438.552 1.712 50 10 IDCARN O=C(CCN1C(=O)/C(=C/c2ccc(F)cc2)SC1=S)N[C@@H]1C=CS(=O)(=O)C1 ZINC000008995468 562966487 /nfs/dbraw/zinc/96/64/87/562966487.db2.gz XUBMLKOLYOMNBS-CKXDQPNJSA-N 0 0 426.516 1.844 50 10 IDCARN COc1ccc(/C=C2\SC(=S)N([C@H](C)C(=O)N[C@H]3C=CS(=O)(=O)C3)C2=O)cc1 ZINC000009429621 562970541 /nfs/dbraw/zinc/97/05/41/562970541.db2.gz SGWHAYHXHQIDQH-QRTYOACDSA-N 0 0 438.552 1.712 50 10 IDCARN CN(C)c1ccc(CNC(=O)CN(C)S(=O)(=O)c2ccc3c(c2)CCCC(=O)N3)cc1 ZINC000015728488 568813219 /nfs/dbraw/zinc/81/32/19/568813219.db2.gz FAFPYSJPTNPLNV-UHFFFAOYSA-N 0 0 444.557 1.964 50 10 IDCARN CCn1c2c(ccn2CC(=O)N2CCN(c3ccc(OC)cc3)CC2)c(=O)n(CC)c1=O ZINC000065030829 569091388 /nfs/dbraw/zinc/09/13/88/569091388.db2.gz XABLMIHFIXFPRD-UHFFFAOYSA-N 0 0 439.516 1.362 50 10 IDCARN COc1ccc(N2CCN(C(=O)[C@@H](C)NC(=O)[C@H]3COc4ccccc4O3)CC2)cc1 ZINC000036569673 569118382 /nfs/dbraw/zinc/11/83/82/569118382.db2.gz YGHQEXPHIWCODQ-IIBYNOLFSA-N 0 0 425.485 1.689 50 10 IDCARN CCc1nn(CC)c(=O)c2cc(S(=O)(=O)N3CCN(c4ccc(OC)cc4)CC3)cn21 ZINC000065247290 569121975 /nfs/dbraw/zinc/12/19/75/569121975.db2.gz JXASYAIPCOVRPJ-UHFFFAOYSA-N 0 0 445.545 1.598 50 10 IDCARN COC(=O)CCN1C(=O)/C(=C2\SC(=S)N(CCC(=O)OC)C2=O)SC1=S ZINC000002289224 569264091 /nfs/dbraw/zinc/26/40/91/569264091.db2.gz QFAWSCYMPWRNIH-MDZDMXLPSA-N 0 0 434.542 1.045 50 10 IDCARN COc1ccc(N2CCN(C(=O)C3CCN(S(=O)(=O)c4cccnc4)CC3)CC2)cc1 ZINC000020181834 569355407 /nfs/dbraw/zinc/35/54/07/569355407.db2.gz KNJPTOIILCIMMT-UHFFFAOYSA-N 0 0 444.557 1.840 50 10 IDCARN COc1ccc(N2CCN(Cc3cc(=O)c(OCC(=O)N4CCOCC4)co3)CC2)cc1 ZINC000056949786 569428292 /nfs/dbraw/zinc/42/82/92/569428292.db2.gz DMHSTANXYQMPBG-UHFFFAOYSA-N 0 0 443.500 1.208 50 10 IDCARN COc1ccc(S(=O)(=O)Nc2ccc(NS(C)(=O)=O)c(OC)c2)cc1NC(C)=O ZINC000032088329 569459461 /nfs/dbraw/zinc/45/94/61/569459461.db2.gz BKONIRBXMPWZIJ-UHFFFAOYSA-N 0 0 443.503 1.835 50 10 IDCARN COc1ccc(N2CCN(C3=[NH+][C@H](C(=O)Nc4ccc(F)cc4)C=C([O-])N3)CC2)cc1 ZINC000008758198 569474199 /nfs/dbraw/zinc/47/41/99/569474199.db2.gz AGMZSUUNWKKUGH-IBGZPJMESA-N 0 0 425.464 1.840 50 10 IDCARN COc1cc(C=C2C(=O)N(C)C(=O)N(C)C2=O)ccc1OS(=O)(=O)c1ccccc1 ZINC000008843093 569478467 /nfs/dbraw/zinc/47/84/67/569478467.db2.gz KSYWUBKCZRMKLU-UHFFFAOYSA-N 0 0 430.438 1.897 50 10 IDCARN COc1cccc(/C=C2\SC(=S)N(CC(=O)N[C@H]3CCS(=O)(=O)C3)C2=O)c1 ZINC000008972193 569492800 /nfs/dbraw/zinc/49/28/00/569492800.db2.gz QMYRYZWIJZGMPI-QENILXLESA-N 0 0 426.541 1.200 50 10 IDCARN O=C1NC(=S)NC(=O)C1=CNc1nc(-c2cc3cc([N+](=O)[O-])ccc3oc2=O)cs1 ZINC000040476908 569506620 /nfs/dbraw/zinc/50/66/20/569506620.db2.gz NAZNYRITNRDCLP-UHFFFAOYSA-N 0 0 443.422 1.651 50 10 IDCARN COc1ccccc1/C=C1\SC(=S)N(CC(=O)N(C)[C@H]2CCS(=O)(=O)C2)C1=O ZINC000009215821 569512014 /nfs/dbraw/zinc/51/20/14/569512014.db2.gz GJQJIBRTWKJEBJ-GRRFOWRYSA-N 0 0 440.568 1.542 50 10 IDCARN COc1ccc(/C=C2\C(=N)N3N=C(CC(=O)N4CCOCC4)SC3=NC2=O)cc1OC ZINC000009303570 569521015 /nfs/dbraw/zinc/52/10/15/569521015.db2.gz OIWZAGCBAAGRBD-QUSDIPOHSA-N 0 0 443.485 1.572 50 10 IDCARN Cc1nnc2sc(-c3ccc(C)c(NC=C4C(=O)N(C)C(=S)N(C)C4=O)c3)nn12 ZINC000009304257 569521174 /nfs/dbraw/zinc/52/11/74/569521174.db2.gz PTAXYPRAGUPOKP-UHFFFAOYSA-N 0 0 427.515 1.981 50 10 IDCARN COc1ccccc1/C=C1/SC(=S)N(CCC(=O)N[C@H]2C=CS(=O)(=O)C2)C1=O ZINC000009348832 569524581 /nfs/dbraw/zinc/52/45/81/569524581.db2.gz LMRNJEOBUNBHHY-LERPTODRSA-N 0 0 438.552 1.713 50 10 IDCARN O=C(CN1C(=O)/C(=C/c2cccc(Cl)c2)SC1=S)N[C@@H]1CCS(=O)(=O)C1 ZINC000009429166 569533664 /nfs/dbraw/zinc/53/36/64/569533664.db2.gz MLMNJASSVZPQEJ-BFTHVDOESA-N 0 0 430.960 1.845 50 10 IDCARN COc1ccc(N(CC(=O)N2CCN(c3ccc(OC)cc3)CC2)S(C)(=O)=O)cc1 ZINC000000916330 132233990 /nfs/dbraw/zinc/23/39/90/132233990.db2.gz UGGCDTJNLOFQQW-UHFFFAOYSA-N 0 0 433.530 1.819 50 10 IDCARN 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