smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COCC[NH+]1CCN(C(=O)C[C@@]2(c3ccccc3C)CC(=O)N(CC[NH+](C)C)C2=O)CC1 ZINC000011814823 556658199 /nfs/dbraw/zinc/65/81/99/556658199.db2.gz PWSIZQNYJVHIHE-DEOSSOPVSA-N 2 1 444.576 0.734 50 0 ICAAMP COCC[NH+]1CCN(C(=O)C[C@]2(c3ccccc3C)CC(=O)N(CC[NH+](C)C)C2=O)CC1 ZINC000011814824 556658193 /nfs/dbraw/zinc/65/81/93/556658193.db2.gz PWSIZQNYJVHIHE-XMMPIXPASA-N 2 1 444.576 0.734 50 0 ICAAMP O=C(C[C@H]1C(=O)NCC[N@H+]1C1Cc2ccccc2C1)NCCCCC[NH+]1CCOCC1 ZINC000012431908 527151543 /nfs/dbraw/zinc/15/15/43/527151543.db2.gz LXJJEAIROVQKRS-QFIPXVFZSA-N 2 1 428.577 0.963 50 0 ICAAMP O=C(C[C@H]1C(=O)NCC[N@@H+]1C1Cc2ccccc2C1)NCCCCC[NH+]1CCOCC1 ZINC000012431908 527151536 /nfs/dbraw/zinc/15/15/36/527151536.db2.gz LXJJEAIROVQKRS-QFIPXVFZSA-N 2 1 428.577 0.963 50 0 ICAAMP O=C(C[C@@H]1C(=O)NCC[N@H+]1C1Cc2ccccc2C1)NCCCCC[NH+]1CCOCC1 ZINC000012431909 527100266 /nfs/dbraw/zinc/10/02/66/527100266.db2.gz LXJJEAIROVQKRS-JOCHJYFZSA-N 2 1 428.577 0.963 50 0 ICAAMP O=C(C[C@@H]1C(=O)NCC[N@@H+]1C1Cc2ccccc2C1)NCCCCC[NH+]1CCOCC1 ZINC000012431909 527100263 /nfs/dbraw/zinc/10/02/63/527100263.db2.gz LXJJEAIROVQKRS-JOCHJYFZSA-N 2 1 428.577 0.963 50 0 ICAAMP O=C([C@@H]1CCC(=O)N(CCC[NH+]2CCOCC2)C1)N1CCC([NH+]2CCSCC2)CC1 ZINC000015074469 556498492 /nfs/dbraw/zinc/49/84/92/556498492.db2.gz AAFAPWMCNJKKNI-LJQANCHMSA-N 2 1 438.638 0.987 50 0 ICAAMP O=C([C@H]1CCC(=O)N(CCC[NH+]2CCOCC2)C1)N1CCC([NH+]2CCSCC2)CC1 ZINC000015074470 556498444 /nfs/dbraw/zinc/49/84/44/556498444.db2.gz AAFAPWMCNJKKNI-IBGZPJMESA-N 2 1 438.638 0.987 50 0 ICAAMP CC[N@H+]1CCC[C@@H]1CN(CCC(=O)N1CC[NH2+]CC1)S(=O)(=O)c1ccc(OC)cc1 ZINC000015862686 568849094 /nfs/dbraw/zinc/84/90/94/568849094.db2.gz XNHRFHKDWHTKHV-GOSISDBHSA-N 2 1 438.594 0.992 50 0 ICAAMP CC[N@H+]1CCC[C@H]1CN(CCC(=O)N1CC[NH2+]CC1)S(=O)(=O)c1ccc(OC)cc1 ZINC000015862687 568849069 /nfs/dbraw/zinc/84/90/69/568849069.db2.gz XNHRFHKDWHTKHV-SFHVURJKSA-N 2 1 438.594 0.992 50 0 ICAAMP CCOc1ccc(S(=O)(=O)N(CC(=O)N2CC[NH2+]CC2)C[C@H]2CCC[N@H+]2CC)cc1 ZINC000045974526 557556441 /nfs/dbraw/zinc/55/64/41/557556441.db2.gz IBSKWLZYHXSFIO-GOSISDBHSA-N 2 1 438.594 0.992 50 0 ICAAMP CCOc1ccc(S(=O)(=O)N(CC(=O)N2CC[NH2+]CC2)C[C@@H]2CCC[N@H+]2CC)cc1 ZINC000045974528 557556360 /nfs/dbraw/zinc/55/63/60/557556360.db2.gz IBSKWLZYHXSFIO-SFHVURJKSA-N 2 1 438.594 0.992 50 0 ICAAMP CCOc1ccc(S(=O)(=O)N(CC[NH+]2CCCCC2)CC(=O)N2CC[NH2+]CC2)cc1 ZINC000045974788 557556583 /nfs/dbraw/zinc/55/65/83/557556583.db2.gz BRMAVUAIAXOVDK-UHFFFAOYSA-N 2 1 438.594 0.994 50 0 ICAAMP CC[NH+](CC)CCN(CCS(=O)(=O)N1CC[NH2+]CC1)C(=O)c1ccc(OC)cc1 ZINC000046140821 556691489 /nfs/dbraw/zinc/69/14/89/556691489.db2.gz KVLHAGOEBQAEMH-UHFFFAOYSA-N 2 1 426.583 0.714 50 0 ICAAMP COc1ccc(C(=O)N(CC[NH+]2CCCCC2)CCS(=O)(=O)N2CC[NH2+]CC2)cc1 ZINC000046141072 556692453 /nfs/dbraw/zinc/69/24/53/556692453.db2.gz OPGHUBCGADCCHU-UHFFFAOYSA-N 2 1 438.594 0.858 50 0 ICAAMP C[NH+](CCCCCCCC[N@H+](C)CC(=O)N1CCOCC1)CC(=O)N1CCOCC1 ZINC000072309166 556569393 /nfs/dbraw/zinc/56/93/93/556569393.db2.gz HRNNJEPOBAWELM-UHFFFAOYSA-N 2 1 426.602 0.908 50 0 ICAAMP COCC[NH+]1CCN(c2cc(N3CC[N@@H+](CCOC)[C@H](C)C3)n3ncnc3n2)C[C@H]1C ZINC000170603428 569143520 /nfs/dbraw/zinc/14/35/20/569143520.db2.gz JPBRSGPAYPOPQV-QZTJIDSGSA-N 2 1 432.573 0.438 50 0 ICAAMP COCC[NH+]1CCN(c2cc(N3CC[N@H+](CCOC)[C@H](C)C3)n3ncnc3n2)C[C@H]1C ZINC000170603428 569143518 /nfs/dbraw/zinc/14/35/18/569143518.db2.gz JPBRSGPAYPOPQV-QZTJIDSGSA-N 2 1 432.573 0.438 50 0 ICAAMP COCC[NH+]1CCN(c2cc(N3CC[N@H+](CCOC)[C@H](C)C3)nc3ncnn32)C[C@H]1C ZINC000170603428 569143516 /nfs/dbraw/zinc/14/35/16/569143516.db2.gz JPBRSGPAYPOPQV-QZTJIDSGSA-N 2 1 432.573 0.438 50 0 ICAAMP COCC[NH+]1CCN(c2cc(N3CC[N@@H+](CCOC)[C@H](C)C3)n3ncnc3n2)C[C@@H]1C ZINC000170603429 569143557 /nfs/dbraw/zinc/14/35/57/569143557.db2.gz JPBRSGPAYPOPQV-ZWKOTPCHSA-N 2 1 432.573 0.438 50 0 ICAAMP COCC[NH+]1CCN(c2cc(N3CC[N@H+](CCOC)[C@H](C)C3)n3ncnc3n2)C[C@@H]1C ZINC000170603429 569143555 /nfs/dbraw/zinc/14/35/55/569143555.db2.gz JPBRSGPAYPOPQV-ZWKOTPCHSA-N 2 1 432.573 0.438 50 0 ICAAMP COCC[NH+]1CCN(c2cc(N3CC[N@H+](CCOC)[C@@H](C)C3)nc3ncnn32)C[C@H]1C ZINC000170603429 569143554 /nfs/dbraw/zinc/14/35/54/569143554.db2.gz JPBRSGPAYPOPQV-ZWKOTPCHSA-N 2 1 432.573 0.438 50 0 ICAAMP COCC[NH+]1CCN(c2cc(N3CC[N@@H+](CCOC)[C@@H](C)C3)n3ncnc3n2)C[C@@H]1C ZINC000221922649 557328322 /nfs/dbraw/zinc/32/83/22/557328322.db2.gz JPBRSGPAYPOPQV-ROUUACIJSA-N 2 1 432.573 0.438 50 0 ICAAMP COCC[NH+]1CCN(c2cc(N3CC[N@H+](CCOC)[C@@H](C)C3)n3ncnc3n2)C[C@@H]1C ZINC000221922649 557328319 /nfs/dbraw/zinc/32/83/19/557328319.db2.gz JPBRSGPAYPOPQV-ROUUACIJSA-N 2 1 432.573 0.438 50 0 ICAAMP COCC[NH+]1CCN(c2cc(N3CC[N@H+](CCOC)[C@@H](C)C3)nc3ncnn32)C[C@@H]1C ZINC000221922649 557328316 /nfs/dbraw/zinc/32/83/16/557328316.db2.gz JPBRSGPAYPOPQV-ROUUACIJSA-N 2 1 432.573 0.438 50 0 ICAAMP COCC[NH+]1CCN(c2cc(N3CC[N@@H+](CCOC)[C@@H](C)C3)n3ncnc3n2)C[C@H]1C ZINC000241135402 568912231 /nfs/dbraw/zinc/91/22/31/568912231.db2.gz JPBRSGPAYPOPQV-MSOLQXFVSA-N 2 1 432.573 0.438 50 0 ICAAMP COCC[NH+]1CCN(c2cc(N3CC[N@H+](CCOC)[C@@H](C)C3)n3ncnc3n2)C[C@H]1C ZINC000241135402 568912229 /nfs/dbraw/zinc/91/22/29/568912229.db2.gz JPBRSGPAYPOPQV-MSOLQXFVSA-N 2 1 432.573 0.438 50 0 ICAAMP COCC[NH+]1CCN(c2cc(N3CC[N@H+](CCOC)[C@H](C)C3)nc3ncnn32)C[C@@H]1C ZINC000241135402 568912227 /nfs/dbraw/zinc/91/22/27/568912227.db2.gz JPBRSGPAYPOPQV-MSOLQXFVSA-N 2 1 432.573 0.438 50 0 ICAAMP COc1cccc([C@@]2(CC(=O)N3CC[N@@H+](C)[C@@H](C)C3)CC(=O)N(CC[NH+](C)C)C2=O)c1 ZINC000299770923 568756658 /nfs/dbraw/zinc/75/66/58/568756658.db2.gz SPQHCDYKNNVLMU-GAJHUEQPSA-N 2 1 430.549 0.806 50 0 ICAAMP COc1cccc([C@@]2(CC(=O)N3CC[N@H+](C)[C@@H](C)C3)CC(=O)N(CC[NH+](C)C)C2=O)c1 ZINC000299770923 568756657 /nfs/dbraw/zinc/75/66/57/568756657.db2.gz SPQHCDYKNNVLMU-GAJHUEQPSA-N 2 1 430.549 0.806 50 0 ICAAMP COc1cccc([C@]2(CC(=O)N3CC[N@@H+](C)[C@H](C)C3)CC(=O)N(CC[NH+](C)C)C2=O)c1 ZINC000299770926 568756641 /nfs/dbraw/zinc/75/66/41/568756641.db2.gz SPQHCDYKNNVLMU-HXOBKFHXSA-N 2 1 430.549 0.806 50 0 ICAAMP COc1cccc([C@]2(CC(=O)N3CC[N@H+](C)[C@H](C)C3)CC(=O)N(CC[NH+](C)C)C2=O)c1 ZINC000299770926 568756640 /nfs/dbraw/zinc/75/66/40/568756640.db2.gz SPQHCDYKNNVLMU-HXOBKFHXSA-N 2 1 430.549 0.806 50 0 ICAAMP COc1cccc([C@]2(CC(=O)N3CC[N@@H+](C)[C@@H](C)C3)CC(=O)N(CC[NH+](C)C)C2=O)c1 ZINC000299770929 568756620 /nfs/dbraw/zinc/75/66/20/568756620.db2.gz SPQHCDYKNNVLMU-SBUREZEXSA-N 2 1 430.549 0.806 50 0 ICAAMP COc1cccc([C@]2(CC(=O)N3CC[N@H+](C)[C@@H](C)C3)CC(=O)N(CC[NH+](C)C)C2=O)c1 ZINC000299770929 568756619 /nfs/dbraw/zinc/75/66/19/568756619.db2.gz SPQHCDYKNNVLMU-SBUREZEXSA-N 2 1 430.549 0.806 50 0 ICAAMP COc1cccc([C@@]2(CC(=O)N3CC[N@@H+](C)[C@H](C)C3)CC(=O)N(CC[NH+](C)C)C2=O)c1 ZINC000299770933 568756511 /nfs/dbraw/zinc/75/65/11/568756511.db2.gz SPQHCDYKNNVLMU-UZUQRXQVSA-N 2 1 430.549 0.806 50 0 ICAAMP COc1cccc([C@@]2(CC(=O)N3CC[N@H+](C)[C@H](C)C3)CC(=O)N(CC[NH+](C)C)C2=O)c1 ZINC000299770933 568756508 /nfs/dbraw/zinc/75/65/08/568756508.db2.gz SPQHCDYKNNVLMU-UZUQRXQVSA-N 2 1 430.549 0.806 50 0 ICAAMP