seq stringlengths 9 7.18k | smiles stringlengths 1 1.98k | affinity_uM float32 0 1M | neg_log10_affinity_M float32 0 15 | smiles_can stringlengths 1 2.02k | affinity float32 -4.17 5.45 |
|---|---|---|---|---|---|
MRLLLALLVLAAAPPQARAASHWCYQIQVKPSNYTCLEPDEWEGSCQNNRQSPVNIVTAKTQLDPNLGRFSFSGYNMKHQWVVQNNGHTVMVLLENKPSIAGGGLSTRYQATQLHLHWSRAMDRGSEHSFDGERFAMEMHIVHEKEKGLSGNASQNQFAEDEIAVLAFMVEDGSKNVNFQPLVEALSDIPRPNMNTTMKEGVSLFDLLPEEESLRHYFRYLGSLTTPTCDEKVVWTVFQKPIQLHRDQILAFSQKLFYDDQQKVNMTDNVRPVQSLGQRQVFRSGAPGLLLAQPLPTLLAPVLACLTVGFLR | COc1ccc(cc1)S(=O)(=O)NC(C(C)C)C(=O)NO | 0.038 | 7.420217 | COc1ccc(S(=O)(=O)NC(C(=O)NO)C(C)C)cc1 | 0.586056 |
MRLLLALLVLAAAPPQARAASHWCYQIQVKPSNYTCLEPDEWEGSCQNNRQSPVNIVTAKTQLDPNLGRFSFSGYNMKHQWVVQNNGHTVMVLLENKPSIAGGGLSTRYQATQLHLHWSRAMDRGSEHSFDGERFAMEMHIVHEKEKGLSGNASQNQFAEDEIAVLAFMVEDGSKNVNFQPLVEALSDIPRPNMNTTMKEGVSLFDLLPEEESLRHYFRYLGSLTTPTCDEKVVWTVFQKPIQLHRDQILAFSQKLFYDDQQKVNMTDNVRPVQSLGQRQVFRSGAPGLLLAQPLPTLLAPVLACLTVGFLR | CC(C)C(N(Cc1ccccc1)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F)C(=O)NO | 0.048 | 7.318759 | CC(C)C(C(=O)NO)N(Cc1ccccc1)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F | 0.521013 |
MRLLLALLVLAAAPPQARAASHWCYQIQVKPSNYTCLEPDEWEGSCQNNRQSPVNIVTAKTQLDPNLGRFSFSGYNMKHQWVVQNNGHTVMVLLENKPSIAGGGLSTRYQATQLHLHWSRAMDRGSEHSFDGERFAMEMHIVHEKEKGLSGNASQNQFAEDEIAVLAFMVEDGSKNVNFQPLVEALSDIPRPNMNTTMKEGVSLFDLLPEEESLRHYFRYLGSLTTPTCDEKVVWTVFQKPIQLHRDQILAFSQKLFYDDQQKVNMTDNVRPVQSLGQRQVFRSGAPGLLLAQPLPTLLAPVLACLTVGFLR | CC(C)C(N(Cc1ccccc1)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)NO | 0.124 | 6.906579 | CC(C)C(C(=O)NO)N(Cc1ccccc1)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F | 0.256773 |
MRLLLALLVLAAAPPQARAASHWCYQIQVKPSNYTCLEPDEWEGSCQNNRQSPVNIVTAKTQLDPNLGRFSFSGYNMKHQWVVQNNGHTVMVLLENKPSIAGGGLSTRYQATQLHLHWSRAMDRGSEHSFDGERFAMEMHIVHEKEKGLSGNASQNQFAEDEIAVLAFMVEDGSKNVNFQPLVEALSDIPRPNMNTTMKEGVSLFDLLPEEESLRHYFRYLGSLTTPTCDEKVVWTVFQKPIQLHRDQILAFSQKLFYDDQQKVNMTDNVRPVQSLGQRQVFRSGAPGLLLAQPLPTLLAPVLACLTVGFLR | COc1ccc(cc1)S(=O)(=O)N(Cc1ccccc1)[C@@H](C(C)C)C(=O)NO | 0.185 | 6.732828 | COc1ccc(S(=O)(=O)N(Cc2ccccc2)[C@H](C(=O)NO)C(C)C)cc1 | 0.145386 |
MRLLLALLVLAAAPPQARAASHWCYQIQVKPSNYTCLEPDEWEGSCQNNRQSPVNIVTAKTQLDPNLGRFSFSGYNMKHQWVVQNNGHTVMVLLENKPSIAGGGLSTRYQATQLHLHWSRAMDRGSEHSFDGERFAMEMHIVHEKEKGLSGNASQNQFAEDEIAVLAFMVEDGSKNVNFQPLVEALSDIPRPNMNTTMKEGVSLFDLLPEEESLRHYFRYLGSLTTPTCDEKVVWTVFQKPIQLHRDQILAFSQKLFYDDQQKVNMTDNVRPVQSLGQRQVFRSGAPGLLLAQPLPTLLAPVLACLTVGFLR | CC(C)CC(NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)NO | 0.03 | 7.522879 | CC(C)CC(NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)NO | 0.65187 |
MRLLLALLVLAAAPPQARAASHWCYQIQVKPSNYTCLEPDEWEGSCQNNRQSPVNIVTAKTQLDPNLGRFSFSGYNMKHQWVVQNNGHTVMVLLENKPSIAGGGLSTRYQATQLHLHWSRAMDRGSEHSFDGERFAMEMHIVHEKEKGLSGNASQNQFAEDEIAVLAFMVEDGSKNVNFQPLVEALSDIPRPNMNTTMKEGVSLFDLLPEEESLRHYFRYLGSLTTPTCDEKVVWTVFQKPIQLHRDQILAFSQKLFYDDQQKVNMTDNVRPVQSLGQRQVFRSGAPGLLLAQPLPTLLAPVLACLTVGFLR | CC(C)CC(NS(=O)(=O)c1c(F)c(F)c(F)c(F)c1F)C(=O)NO | 0.019 | 7.721246 | CC(C)CC(NS(=O)(=O)c1c(F)c(F)c(F)c(F)c1F)C(=O)NO | 0.77904 |
MRLLLALLVLAAAPPQARAASHWCYQIQVKPSNYTCLEPDEWEGSCQNNRQSPVNIVTAKTQLDPNLGRFSFSGYNMKHQWVVQNNGHTVMVLLENKPSIAGGGLSTRYQATQLHLHWSRAMDRGSEHSFDGERFAMEMHIVHEKEKGLSGNASQNQFAEDEIAVLAFMVEDGSKNVNFQPLVEALSDIPRPNMNTTMKEGVSLFDLLPEEESLRHYFRYLGSLTTPTCDEKVVWTVFQKPIQLHRDQILAFSQKLFYDDQQKVNMTDNVRPVQSLGQRQVFRSGAPGLLLAQPLPTLLAPVLACLTVGFLR | COc1ccc(cc1)S(=O)(=O)NC(CC(C)C)C(=O)NO | 0.039 | 7.408936 | COc1ccc(S(=O)(=O)NC(CC(C)C)C(=O)NO)cc1 | 0.578824 |
MRLLLALLVLAAAPPQARAASHWCYQIQVKPSNYTCLEPDEWEGSCQNNRQSPVNIVTAKTQLDPNLGRFSFSGYNMKHQWVVQNNGHTVMVLLENKPSIAGGGLSTRYQATQLHLHWSRAMDRGSEHSFDGERFAMEMHIVHEKEKGLSGNASQNQFAEDEIAVLAFMVEDGSKNVNFQPLVEALSDIPRPNMNTTMKEGVSLFDLLPEEESLRHYFRYLGSLTTPTCDEKVVWTVFQKPIQLHRDQILAFSQKLFYDDQQKVNMTDNVRPVQSLGQRQVFRSGAPGLLLAQPLPTLLAPVLACLTVGFLR | CC(C)CC(N(Cc1ccccc1)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)NO | 0.139 | 6.856985 | CC(C)CC(C(=O)NO)N(Cc1ccccc1)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F | 0.22498 |
MRLLLALLVLAAAPPQARAASHWCYQIQVKPSNYTCLEPDEWEGSCQNNRQSPVNIVTAKTQLDPNLGRFSFSGYNMKHQWVVQNNGHTVMVLLENKPSIAGGGLSTRYQATQLHLHWSRAMDRGSEHSFDGERFAMEMHIVHEKEKGLSGNASQNQFAEDEIAVLAFMVEDGSKNVNFQPLVEALSDIPRPNMNTTMKEGVSLFDLLPEEESLRHYFRYLGSLTTPTCDEKVVWTVFQKPIQLHRDQILAFSQKLFYDDQQKVNMTDNVRPVQSLGQRQVFRSGAPGLLLAQPLPTLLAPVLACLTVGFLR | CC(C)CC(N(Cc1ccccc1)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F)C(=O)NO | 0.075 | 7.124939 | CC(C)CC(C(=O)NO)N(Cc1ccccc1)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F | 0.396759 |
MRLLLALLVLAAAPPQARAASHWCYQIQVKPSNYTCLEPDEWEGSCQNNRQSPVNIVTAKTQLDPNLGRFSFSGYNMKHQWVVQNNGHTVMVLLENKPSIAGGGLSTRYQATQLHLHWSRAMDRGSEHSFDGERFAMEMHIVHEKEKGLSGNASQNQFAEDEIAVLAFMVEDGSKNVNFQPLVEALSDIPRPNMNTTMKEGVSLFDLLPEEESLRHYFRYLGSLTTPTCDEKVVWTVFQKPIQLHRDQILAFSQKLFYDDQQKVNMTDNVRPVQSLGQRQVFRSGAPGLLLAQPLPTLLAPVLACLTVGFLR | COc1ccc(cc1)S(=O)(=O)N(Cc1ccccc1)C(CC(C)C)C(=O)NO | 0.19 | 6.721246 | COc1ccc(S(=O)(=O)N(Cc2ccccc2)C(CC(C)C)C(=O)NO)cc1 | 0.137961 |
MRLLLALLVLAAAPPQARAASHWCYQIQVKPSNYTCLEPDEWEGSCQNNRQSPVNIVTAKTQLDPNLGRFSFSGYNMKHQWVVQNNGHTVMVLLENKPSIAGGGLSTRYQATQLHLHWSRAMDRGSEHSFDGERFAMEMHIVHEKEKGLSGNASQNQFAEDEIAVLAFMVEDGSKNVNFQPLVEALSDIPRPNMNTTMKEGVSLFDLLPEEESLRHYFRYLGSLTTPTCDEKVVWTVFQKPIQLHRDQILAFSQKLFYDDQQKVNMTDNVRPVQSLGQRQVFRSGAPGLLLAQPLPTLLAPVLACLTVGFLR | ONC(=O)CN(Cc1ccccc1N(=O)=O)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F | 0.12 | 6.920819 | O=C(CN(Cc1ccccc1[N+](=O)[O-])S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)NO | 0.265902 |
MRLLLALLVLAAAPPQARAASHWCYQIQVKPSNYTCLEPDEWEGSCQNNRQSPVNIVTAKTQLDPNLGRFSFSGYNMKHQWVVQNNGHTVMVLLENKPSIAGGGLSTRYQATQLHLHWSRAMDRGSEHSFDGERFAMEMHIVHEKEKGLSGNASQNQFAEDEIAVLAFMVEDGSKNVNFQPLVEALSDIPRPNMNTTMKEGVSLFDLLPEEESLRHYFRYLGSLTTPTCDEKVVWTVFQKPIQLHRDQILAFSQKLFYDDQQKVNMTDNVRPVQSLGQRQVFRSGAPGLLLAQPLPTLLAPVLACLTVGFLR | ONC(=O)CN(Cc1ccccc1N(=O)=O)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F | 0.049 | 7.309804 | O=C(CN(Cc1ccccc1[N+](=O)[O-])S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F)NO | 0.515273 |
MRLLLALLVLAAAPPQARAASHWCYQIQVKPSNYTCLEPDEWEGSCQNNRQSPVNIVTAKTQLDPNLGRFSFSGYNMKHQWVVQNNGHTVMVLLENKPSIAGGGLSTRYQATQLHLHWSRAMDRGSEHSFDGERFAMEMHIVHEKEKGLSGNASQNQFAEDEIAVLAFMVEDGSKNVNFQPLVEALSDIPRPNMNTTMKEGVSLFDLLPEEESLRHYFRYLGSLTTPTCDEKVVWTVFQKPIQLHRDQILAFSQKLFYDDQQKVNMTDNVRPVQSLGQRQVFRSGAPGLLLAQPLPTLLAPVLACLTVGFLR | COc1ccc(cc1)S(=O)(=O)N(CC(=O)NO)Cc1ccccc1N(=O)=O | 0.14 | 6.853872 | COc1ccc(S(=O)(=O)N(CC(=O)NO)Cc2ccccc2[N+](=O)[O-])cc1 | 0.222984 |
MRLLLALLVLAAAPPQARAASHWCYQIQVKPSNYTCLEPDEWEGSCQNNRQSPVNIVTAKTQLDPNLGRFSFSGYNMKHQWVVQNNGHTVMVLLENKPSIAGGGLSTRYQATQLHLHWSRAMDRGSEHSFDGERFAMEMHIVHEKEKGLSGNASQNQFAEDEIAVLAFMVEDGSKNVNFQPLVEALSDIPRPNMNTTMKEGVSLFDLLPEEESLRHYFRYLGSLTTPTCDEKVVWTVFQKPIQLHRDQILAFSQKLFYDDQQKVNMTDNVRPVQSLGQRQVFRSGAPGLLLAQPLPTLLAPVLACLTVGFLR | ONC(=O)CN(Cc1ccc(cc1)N(=O)=O)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F | 0.136 | 6.866461 | O=C(CN(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)NO | 0.231055 |
MRLLLALLVLAAAPPQARAASHWCYQIQVKPSNYTCLEPDEWEGSCQNNRQSPVNIVTAKTQLDPNLGRFSFSGYNMKHQWVVQNNGHTVMVLLENKPSIAGGGLSTRYQATQLHLHWSRAMDRGSEHSFDGERFAMEMHIVHEKEKGLSGNASQNQFAEDEIAVLAFMVEDGSKNVNFQPLVEALSDIPRPNMNTTMKEGVSLFDLLPEEESLRHYFRYLGSLTTPTCDEKVVWTVFQKPIQLHRDQILAFSQKLFYDDQQKVNMTDNVRPVQSLGQRQVFRSGAPGLLLAQPLPTLLAPVLACLTVGFLR | ONC(=O)CN(Cc1ccc(cc1)N(=O)=O)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F | 0.13 | 6.886056 | O=C(CN(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F)NO | 0.243617 |
MRLLLALLVLAAAPPQARAASHWCYQIQVKPSNYTCLEPDEWEGSCQNNRQSPVNIVTAKTQLDPNLGRFSFSGYNMKHQWVVQNNGHTVMVLLENKPSIAGGGLSTRYQATQLHLHWSRAMDRGSEHSFDGERFAMEMHIVHEKEKGLSGNASQNQFAEDEIAVLAFMVEDGSKNVNFQPLVEALSDIPRPNMNTTMKEGVSLFDLLPEEESLRHYFRYLGSLTTPTCDEKVVWTVFQKPIQLHRDQILAFSQKLFYDDQQKVNMTDNVRPVQSLGQRQVFRSGAPGLLLAQPLPTLLAPVLACLTVGFLR | CS(=O)(=O)NO | 56 | 4.251812 | CS(=O)(=O)NO | -1.445141 |
MRLLLALLVLAAAPPQARAASHWCYQIQVKPSNYTCLEPDEWEGSCQNNRQSPVNIVTAKTQLDPNLGRFSFSGYNMKHQWVVQNNGHTVMVLLENKPSIAGGGLSTRYQATQLHLHWSRAMDRGSEHSFDGERFAMEMHIVHEKEKGLSGNASQNQFAEDEIAVLAFMVEDGSKNVNFQPLVEALSDIPRPNMNTTMKEGVSLFDLLPEEESLRHYFRYLGSLTTPTCDEKVVWTVFQKPIQLHRDQILAFSQKLFYDDQQKVNMTDNVRPVQSLGQRQVFRSGAPGLLLAQPLPTLLAPVLACLTVGFLR | ONS(=O)(=O)C(F)(F)F | 0.016 | 7.79588 | O=S(=O)(NO)C(F)(F)F | 0.826886 |
MRLLLALLVLAAAPPQARAASHWCYQIQVKPSNYTCLEPDEWEGSCQNNRQSPVNIVTAKTQLDPNLGRFSFSGYNMKHQWVVQNNGHTVMVLLENKPSIAGGGLSTRYQATQLHLHWSRAMDRGSEHSFDGERFAMEMHIVHEKEKGLSGNASQNQFAEDEIAVLAFMVEDGSKNVNFQPLVEALSDIPRPNMNTTMKEGVSLFDLLPEEESLRHYFRYLGSLTTPTCDEKVVWTVFQKPIQLHRDQILAFSQKLFYDDQQKVNMTDNVRPVQSLGQRQVFRSGAPGLLLAQPLPTLLAPVLACLTVGFLR | ONS(=O)(=O)C(Cl)(Cl)Cl | 0.21 | 6.677781 | O=S(=O)(NO)C(Cl)(Cl)Cl | 0.110096 |
MRLLLALLVLAAAPPQARAASHWCYQIQVKPSNYTCLEPDEWEGSCQNNRQSPVNIVTAKTQLDPNLGRFSFSGYNMKHQWVVQNNGHTVMVLLENKPSIAGGGLSTRYQATQLHLHWSRAMDRGSEHSFDGERFAMEMHIVHEKEKGLSGNASQNQFAEDEIAVLAFMVEDGSKNVNFQPLVEALSDIPRPNMNTTMKEGVSLFDLLPEEESLRHYFRYLGSLTTPTCDEKVVWTVFQKPIQLHRDQILAFSQKLFYDDQQKVNMTDNVRPVQSLGQRQVFRSGAPGLLLAQPLPTLLAPVLACLTVGFLR | ONS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F | 0.027 | 7.568636 | O=S(=O)(NO)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F | 0.681205 |
MRLLLALLVLAAAPPQARAASHWCYQIQVKPSNYTCLEPDEWEGSCQNNRQSPVNIVTAKTQLDPNLGRFSFSGYNMKHQWVVQNNGHTVMVLLENKPSIAGGGLSTRYQATQLHLHWSRAMDRGSEHSFDGERFAMEMHIVHEKEKGLSGNASQNQFAEDEIAVLAFMVEDGSKNVNFQPLVEALSDIPRPNMNTTMKEGVSLFDLLPEEESLRHYFRYLGSLTTPTCDEKVVWTVFQKPIQLHRDQILAFSQKLFYDDQQKVNMTDNVRPVQSLGQRQVFRSGAPGLLLAQPLPTLLAPVLACLTVGFLR | ONS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F | 0.021 | 7.677781 | O=S(=O)(NO)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F | 0.751175 |
MRLLLALLVLAAAPPQARAASHWCYQIQVKPSNYTCLEPDEWEGSCQNNRQSPVNIVTAKTQLDPNLGRFSFSGYNMKHQWVVQNNGHTVMVLLENKPSIAGGGLSTRYQATQLHLHWSRAMDRGSEHSFDGERFAMEMHIVHEKEKGLSGNASQNQFAEDEIAVLAFMVEDGSKNVNFQPLVEALSDIPRPNMNTTMKEGVSLFDLLPEEESLRHYFRYLGSLTTPTCDEKVVWTVFQKPIQLHRDQILAFSQKLFYDDQQKVNMTDNVRPVQSLGQRQVFRSGAPGLLLAQPLPTLLAPVLACLTVGFLR | CN(C)S(=O)(=O)NO | 0.29 | 6.537602 | CN(C)S(=O)(=O)NO | 0.02023 |
MRLLLALLVLAAAPPQARAASHWCYQIQVKPSNYTCLEPDEWEGSCQNNRQSPVNIVTAKTQLDPNLGRFSFSGYNMKHQWVVQNNGHTVMVLLENKPSIAGGGLSTRYQATQLHLHWSRAMDRGSEHSFDGERFAMEMHIVHEKEKGLSGNASQNQFAEDEIAVLAFMVEDGSKNVNFQPLVEALSDIPRPNMNTTMKEGVSLFDLLPEEESLRHYFRYLGSLTTPTCDEKVVWTVFQKPIQLHRDQILAFSQKLFYDDQQKVNMTDNVRPVQSLGQRQVFRSGAPGLLLAQPLPTLLAPVLACLTVGFLR | ONS(=O)(=O)Cc1ccccc1 | 0.46 | 6.337242 | O=S(=O)(Cc1ccccc1)NO | -0.108216 |
MRLLLALLVLAAAPPQARAASHWCYQIQVKPSNYTCLEPDEWEGSCQNNRQSPVNIVTAKTQLDPNLGRFSFSGYNMKHQWVVQNNGHTVMVLLENKPSIAGGGLSTRYQATQLHLHWSRAMDRGSEHSFDGERFAMEMHIVHEKEKGLSGNASQNQFAEDEIAVLAFMVEDGSKNVNFQPLVEALSDIPRPNMNTTMKEGVSLFDLLPEEESLRHYFRYLGSLTTPTCDEKVVWTVFQKPIQLHRDQILAFSQKLFYDDQQKVNMTDNVRPVQSLGQRQVFRSGAPGLLLAQPLPTLLAPVLACLTVGFLR | ONS(=O)(=O)c1ccccc1 | 0.074 | 7.130768 | O=S(=O)(NO)c1ccccc1 | 0.400497 |
MRLLLALLVLAAAPPQARAASHWCYQIQVKPSNYTCLEPDEWEGSCQNNRQSPVNIVTAKTQLDPNLGRFSFSGYNMKHQWVVQNNGHTVMVLLENKPSIAGGGLSTRYQATQLHLHWSRAMDRGSEHSFDGERFAMEMHIVHEKEKGLSGNASQNQFAEDEIAVLAFMVEDGSKNVNFQPLVEALSDIPRPNMNTTMKEGVSLFDLLPEEESLRHYFRYLGSLTTPTCDEKVVWTVFQKPIQLHRDQILAFSQKLFYDDQQKVNMTDNVRPVQSLGQRQVFRSGAPGLLLAQPLPTLLAPVLACLTVGFLR | ONS(=O)(=O)c1ccc(F)cc1 | 0.09 | 7.045757 | O=S(=O)(NO)c1ccc(F)cc1 | 0.345998 |
MRLLLALLVLAAAPPQARAASHWCYQIQVKPSNYTCLEPDEWEGSCQNNRQSPVNIVTAKTQLDPNLGRFSFSGYNMKHQWVVQNNGHTVMVLLENKPSIAGGGLSTRYQATQLHLHWSRAMDRGSEHSFDGERFAMEMHIVHEKEKGLSGNASQNQFAEDEIAVLAFMVEDGSKNVNFQPLVEALSDIPRPNMNTTMKEGVSLFDLLPEEESLRHYFRYLGSLTTPTCDEKVVWTVFQKPIQLHRDQILAFSQKLFYDDQQKVNMTDNVRPVQSLGQRQVFRSGAPGLLLAQPLPTLLAPVLACLTVGFLR | ONS(=O)(=O)c1ccc(Cl)cc1 | 0.12 | 6.920819 | O=S(=O)(NO)c1ccc(Cl)cc1 | 0.265902 |
MRLLLALLVLAAAPPQARAASHWCYQIQVKPSNYTCLEPDEWEGSCQNNRQSPVNIVTAKTQLDPNLGRFSFSGYNMKHQWVVQNNGHTVMVLLENKPSIAGGGLSTRYQATQLHLHWSRAMDRGSEHSFDGERFAMEMHIVHEKEKGLSGNASQNQFAEDEIAVLAFMVEDGSKNVNFQPLVEALSDIPRPNMNTTMKEGVSLFDLLPEEESLRHYFRYLGSLTTPTCDEKVVWTVFQKPIQLHRDQILAFSQKLFYDDQQKVNMTDNVRPVQSLGQRQVFRSGAPGLLLAQPLPTLLAPVLACLTVGFLR | ONS(=O)(=O)c1ccc(Br)cc1 | 0.039 | 7.408936 | O=S(=O)(NO)c1ccc(Br)cc1 | 0.578824 |
MRLLLALLVLAAAPPQARAASHWCYQIQVKPSNYTCLEPDEWEGSCQNNRQSPVNIVTAKTQLDPNLGRFSFSGYNMKHQWVVQNNGHTVMVLLENKPSIAGGGLSTRYQATQLHLHWSRAMDRGSEHSFDGERFAMEMHIVHEKEKGLSGNASQNQFAEDEIAVLAFMVEDGSKNVNFQPLVEALSDIPRPNMNTTMKEGVSLFDLLPEEESLRHYFRYLGSLTTPTCDEKVVWTVFQKPIQLHRDQILAFSQKLFYDDQQKVNMTDNVRPVQSLGQRQVFRSGAPGLLLAQPLPTLLAPVLACLTVGFLR | ONS(=O)(=O)c1ccc(I)cc1 | 0.045 | 7.346787 | O=S(=O)(NO)c1ccc(I)cc1 | 0.538982 |
MRLLLALLVLAAAPPQARAASHWCYQIQVKPSNYTCLEPDEWEGSCQNNRQSPVNIVTAKTQLDPNLGRFSFSGYNMKHQWVVQNNGHTVMVLLENKPSIAGGGLSTRYQATQLHLHWSRAMDRGSEHSFDGERFAMEMHIVHEKEKGLSGNASQNQFAEDEIAVLAFMVEDGSKNVNFQPLVEALSDIPRPNMNTTMKEGVSLFDLLPEEESLRHYFRYLGSLTTPTCDEKVVWTVFQKPIQLHRDQILAFSQKLFYDDQQKVNMTDNVRPVQSLGQRQVFRSGAPGLLLAQPLPTLLAPVLACLTVGFLR | Cc1ccc(cc1)S(=O)(=O)NO | 0.127 | 6.896196 | Cc1ccc(S(=O)(=O)NO)cc1 | 0.250118 |
MRLLLALLVLAAAPPQARAASHWCYQIQVKPSNYTCLEPDEWEGSCQNNRQSPVNIVTAKTQLDPNLGRFSFSGYNMKHQWVVQNNGHTVMVLLENKPSIAGGGLSTRYQATQLHLHWSRAMDRGSEHSFDGERFAMEMHIVHEKEKGLSGNASQNQFAEDEIAVLAFMVEDGSKNVNFQPLVEALSDIPRPNMNTTMKEGVSLFDLLPEEESLRHYFRYLGSLTTPTCDEKVVWTVFQKPIQLHRDQILAFSQKLFYDDQQKVNMTDNVRPVQSLGQRQVFRSGAPGLLLAQPLPTLLAPVLACLTVGFLR | ONS(=O)(=O)c1ccc(cc1)N(=O)=O | 0.07 | 7.154902 | O=[N+]([O-])c1ccc(S(=O)(=O)NO)cc1 | 0.415968 |
MRLLLALLVLAAAPPQARAASHWCYQIQVKPSNYTCLEPDEWEGSCQNNRQSPVNIVTAKTQLDPNLGRFSFSGYNMKHQWVVQNNGHTVMVLLENKPSIAGGGLSTRYQATQLHLHWSRAMDRGSEHSFDGERFAMEMHIVHEKEKGLSGNASQNQFAEDEIAVLAFMVEDGSKNVNFQPLVEALSDIPRPNMNTTMKEGVSLFDLLPEEESLRHYFRYLGSLTTPTCDEKVVWTVFQKPIQLHRDQILAFSQKLFYDDQQKVNMTDNVRPVQSLGQRQVFRSGAPGLLLAQPLPTLLAPVLACLTVGFLR | ONS(=O)(=O)c1cccc(c1)N(=O)=O | 0.024 | 7.619789 | O=[N+]([O-])c1cccc(S(=O)(=O)NO)c1 | 0.713997 |
MRLLLALLVLAAAPPQARAASHWCYQIQVKPSNYTCLEPDEWEGSCQNNRQSPVNIVTAKTQLDPNLGRFSFSGYNMKHQWVVQNNGHTVMVLLENKPSIAGGGLSTRYQATQLHLHWSRAMDRGSEHSFDGERFAMEMHIVHEKEKGLSGNASQNQFAEDEIAVLAFMVEDGSKNVNFQPLVEALSDIPRPNMNTTMKEGVSLFDLLPEEESLRHYFRYLGSLTTPTCDEKVVWTVFQKPIQLHRDQILAFSQKLFYDDQQKVNMTDNVRPVQSLGQRQVFRSGAPGLLLAQPLPTLLAPVLACLTVGFLR | ONS(=O)(=O)c1ccccc1N(=O)=O | 0.013 | 7.886056 | O=[N+]([O-])c1ccccc1S(=O)(=O)NO | 0.884696 |
MRLLLALLVLAAAPPQARAASHWCYQIQVKPSNYTCLEPDEWEGSCQNNRQSPVNIVTAKTQLDPNLGRFSFSGYNMKHQWVVQNNGHTVMVLLENKPSIAGGGLSTRYQATQLHLHWSRAMDRGSEHSFDGERFAMEMHIVHEKEKGLSGNASQNQFAEDEIAVLAFMVEDGSKNVNFQPLVEALSDIPRPNMNTTMKEGVSLFDLLPEEESLRHYFRYLGSLTTPTCDEKVVWTVFQKPIQLHRDQILAFSQKLFYDDQQKVNMTDNVRPVQSLGQRQVFRSGAPGLLLAQPLPTLLAPVLACLTVGFLR | ONS(=O)(=O)c1ccc(c(Cl)c1)N(=O)=O | 0.012 | 7.920819 | O=[N+]([O-])c1ccc(S(=O)(=O)NO)cc1Cl | 0.906981 |
MRLLLALLVLAAAPPQARAASHWCYQIQVKPSNYTCLEPDEWEGSCQNNRQSPVNIVTAKTQLDPNLGRFSFSGYNMKHQWVVQNNGHTVMVLLENKPSIAGGGLSTRYQATQLHLHWSRAMDRGSEHSFDGERFAMEMHIVHEKEKGLSGNASQNQFAEDEIAVLAFMVEDGSKNVNFQPLVEALSDIPRPNMNTTMKEGVSLFDLLPEEESLRHYFRYLGSLTTPTCDEKVVWTVFQKPIQLHRDQILAFSQKLFYDDQQKVNMTDNVRPVQSLGQRQVFRSGAPGLLLAQPLPTLLAPVLACLTVGFLR | CC(=O)Nc1ccc(cc1)S(=O)(=O)NO | 0.04 | 7.39794 | CC(=O)Nc1ccc(S(=O)(=O)NO)cc1 | 0.571775 |
MRLLLALLVLAAAPPQARAASHWCYQIQVKPSNYTCLEPDEWEGSCQNNRQSPVNIVTAKTQLDPNLGRFSFSGYNMKHQWVVQNNGHTVMVLLENKPSIAGGGLSTRYQATQLHLHWSRAMDRGSEHSFDGERFAMEMHIVHEKEKGLSGNASQNQFAEDEIAVLAFMVEDGSKNVNFQPLVEALSDIPRPNMNTTMKEGVSLFDLLPEEESLRHYFRYLGSLTTPTCDEKVVWTVFQKPIQLHRDQILAFSQKLFYDDQQKVNMTDNVRPVQSLGQRQVFRSGAPGLLLAQPLPTLLAPVLACLTVGFLR | Nc1ccc(cc1)S(=O)(=O)NO | 0.055 | 7.259637 | Nc1ccc(S(=O)(=O)NO)cc1 | 0.483112 |
MRLLLALLVLAAAPPQARAASHWCYQIQVKPSNYTCLEPDEWEGSCQNNRQSPVNIVTAKTQLDPNLGRFSFSGYNMKHQWVVQNNGHTVMVLLENKPSIAGGGLSTRYQATQLHLHWSRAMDRGSEHSFDGERFAMEMHIVHEKEKGLSGNASQNQFAEDEIAVLAFMVEDGSKNVNFQPLVEALSDIPRPNMNTTMKEGVSLFDLLPEEESLRHYFRYLGSLTTPTCDEKVVWTVFQKPIQLHRDQILAFSQKLFYDDQQKVNMTDNVRPVQSLGQRQVFRSGAPGLLLAQPLPTLLAPVLACLTVGFLR | COc1ccc(cc1N)S(=O)(=O)NO | 0.136 | 6.866461 | COc1ccc(S(=O)(=O)NO)cc1N | 0.231055 |
MRLLLALLVLAAAPPQARAASHWCYQIQVKPSNYTCLEPDEWEGSCQNNRQSPVNIVTAKTQLDPNLGRFSFSGYNMKHQWVVQNNGHTVMVLLENKPSIAGGGLSTRYQATQLHLHWSRAMDRGSEHSFDGERFAMEMHIVHEKEKGLSGNASQNQFAEDEIAVLAFMVEDGSKNVNFQPLVEALSDIPRPNMNTTMKEGVSLFDLLPEEESLRHYFRYLGSLTTPTCDEKVVWTVFQKPIQLHRDQILAFSQKLFYDDQQKVNMTDNVRPVQSLGQRQVFRSGAPGLLLAQPLPTLLAPVLACLTVGFLR | COc1ccc(cc1)S(=O)(=O)NO | 0.11 | 6.958607 | COc1ccc(S(=O)(=O)NO)cc1 | 0.290128 |
MRLLLALLVLAAAPPQARAASHWCYQIQVKPSNYTCLEPDEWEGSCQNNRQSPVNIVTAKTQLDPNLGRFSFSGYNMKHQWVVQNNGHTVMVLLENKPSIAGGGLSTRYQATQLHLHWSRAMDRGSEHSFDGERFAMEMHIVHEKEKGLSGNASQNQFAEDEIAVLAFMVEDGSKNVNFQPLVEALSDIPRPNMNTTMKEGVSLFDLLPEEESLRHYFRYLGSLTTPTCDEKVVWTVFQKPIQLHRDQILAFSQKLFYDDQQKVNMTDNVRPVQSLGQRQVFRSGAPGLLLAQPLPTLLAPVLACLTVGFLR | Cc1cc(C)c(c(C)c1)S(=O)(=O)NO | 0.156 | 6.806875 | Cc1cc(C)c(S(=O)(=O)NO)c(C)c1 | 0.192856 |
MRLLLALLVLAAAPPQARAASHWCYQIQVKPSNYTCLEPDEWEGSCQNNRQSPVNIVTAKTQLDPNLGRFSFSGYNMKHQWVVQNNGHTVMVLLENKPSIAGGGLSTRYQATQLHLHWSRAMDRGSEHSFDGERFAMEMHIVHEKEKGLSGNASQNQFAEDEIAVLAFMVEDGSKNVNFQPLVEALSDIPRPNMNTTMKEGVSLFDLLPEEESLRHYFRYLGSLTTPTCDEKVVWTVFQKPIQLHRDQILAFSQKLFYDDQQKVNMTDNVRPVQSLGQRQVFRSGAPGLLLAQPLPTLLAPVLACLTVGFLR | ONS(=O)(=O)c1c(F)c(F)c(F)c(F)c1F | 0.013 | 7.886056 | O=S(=O)(NO)c1c(F)c(F)c(F)c(F)c1F | 0.884696 |
MRLLLALLVLAAAPPQARAASHWCYQIQVKPSNYTCLEPDEWEGSCQNNRQSPVNIVTAKTQLDPNLGRFSFSGYNMKHQWVVQNNGHTVMVLLENKPSIAGGGLSTRYQATQLHLHWSRAMDRGSEHSFDGERFAMEMHIVHEKEKGLSGNASQNQFAEDEIAVLAFMVEDGSKNVNFQPLVEALSDIPRPNMNTTMKEGVSLFDLLPEEESLRHYFRYLGSLTTPTCDEKVVWTVFQKPIQLHRDQILAFSQKLFYDDQQKVNMTDNVRPVQSLGQRQVFRSGAPGLLLAQPLPTLLAPVLACLTVGFLR | ONS(=O)(=O)c1cccc(c1)C(F)(F)F | 0.016 | 7.79588 | O=S(=O)(NO)c1cccc(C(F)(F)F)c1 | 0.826886 |
MRLLLALLVLAAAPPQARAASHWCYQIQVKPSNYTCLEPDEWEGSCQNNRQSPVNIVTAKTQLDPNLGRFSFSGYNMKHQWVVQNNGHTVMVLLENKPSIAGGGLSTRYQATQLHLHWSRAMDRGSEHSFDGERFAMEMHIVHEKEKGLSGNASQNQFAEDEIAVLAFMVEDGSKNVNFQPLVEALSDIPRPNMNTTMKEGVSLFDLLPEEESLRHYFRYLGSLTTPTCDEKVVWTVFQKPIQLHRDQILAFSQKLFYDDQQKVNMTDNVRPVQSLGQRQVFRSGAPGLLLAQPLPTLLAPVLACLTVGFLR | ONS(=O)(=O)c1ccccc1C(O)=O | 0.012 | 7.920819 | O=C(O)c1ccccc1S(=O)(=O)NO | 0.906981 |
MSHHWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK | NS(=O)(=O)c1cc2C=C(CN3CCOCC3)N(c3cccc(O)c3)S(=O)(=O)c2s1 | 0.00115 | 8.939302 | NS(=O)(=O)c1cc2c(s1)S(=O)(=O)N(c1cccc(O)c1)C(CN1CCOCC1)=C2 | 1.55991 |
MSHHWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK | COc1cccc(c1)N1C(CN2CCOCC2)=Cc2cc(sc2S1(=O)=O)S(N)(=O)=O | 0.00127 | 8.896196 | COc1cccc(N2C(CN3CCOCC3)=Cc3cc(S(N)(=O)=O)sc3S2(=O)=O)c1 | 1.532275 |
MSHHWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK | COCCCN1C[C@H](N)c2cc(sc2S1(=O)=O)S(N)(=O)=O | 0.00128 | 8.89279 | COCCCN1C[C@H](N)c2cc(S(N)(=O)=O)sc2S1(=O)=O | 1.530092 |
MSHHWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK | CCN[C@H]1CN(CCCOC)S(=O)(=O)c2sc(cc12)S(N)(=O)=O | 0.0032 | 8.49485 | CCN[C@H]1CN(CCCOC)S(=O)(=O)c2sc(S(N)(=O)=O)cc21 | 1.274981 |
MSHHWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK | COCCN(CCOC)CCN1C=Cc2cc(sc2S1(=O)=O)S(N)(=O)=O | 0.00091 | 9.040958 | COCCN(CCOC)CCN1C=Cc2cc(S(N)(=O)=O)sc2S1(=O)=O | 1.625079 |
MSHHWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK | NS(=O)(=O)c1cc2C=CN(CCN3CCOCC3)S(=O)(=O)c2s1 | 0.00082 | 9.086186 | NS(=O)(=O)c1cc2c(s1)S(=O)(=O)N(CCN1CCOCC1)C=C2 | 1.654074 |
MSHHWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK | CC(=O)N1CCN(CCN2C=Cc3cc(sc3S2(=O)=O)S(N)(=O)=O)CC1 | 0.00096 | 9.017729 | CC(=O)N1CCN(CCN2C=Cc3cc(S(N)(=O)=O)sc3S2(=O)=O)CC1 | 1.610187 |
MSHHWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK | CCCNCCN1C=Cc2cc(sc2S1(=O)=O)S(N)(=O)=O | 0.00225 | 8.647818 | CCCNCCN1C=Cc2cc(S(N)(=O)=O)sc2S1(=O)=O | 1.373045 |
MSHHWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK | CN1C(CN2CCOCC2)=Cc2cc(sc2S1(=O)=O)S(N)(=O)=O | 0.00166 | 8.779892 | CN1C(CN2CCOCC2)=Cc2cc(S(N)(=O)=O)sc2S1(=O)=O | 1.457715 |
MSHHWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK | COCCN(C)CC1=Cc2cc(sc2S(=O)(=O)N1C)S(N)(=O)=O | 0.00117 | 8.931814 | COCCN(C)CC1=Cc2cc(S(N)(=O)=O)sc2S(=O)(=O)N1C | 1.555109 |
MSHHWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK | COCCN(CC=C)CC1=Cc2cc(sc2S(=O)(=O)N1C)S(N)(=O)=O | 0.00111 | 8.954677 | C=CCN(CCOC)CC1=Cc2cc(S(N)(=O)=O)sc2S(=O)(=O)N1C | 1.569766 |
MSHHWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK | CCN1C(CN2CCOCC2)=Cc2cc(sc2S1(=O)=O)S(N)(=O)=O | 0.00111 | 8.954677 | CCN1C(CN2CCOCC2)=Cc2cc(S(N)(=O)=O)sc2S1(=O)=O | 1.569766 |
MSHHWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK | CCN1C(CN(CCOC)CCOC)=Cc2cc(sc2S1(=O)=O)S(N)(=O)=O | 0.00104 | 8.982966 | CCN1C(CN(CCOC)CCOC)=Cc2cc(S(N)(=O)=O)sc2S1(=O)=O | 1.587902 |
MSHHWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK | COCCN(CCOC)CCN1C=Cc2cc(sc2S1(=O)=O)S(N)(=O)=O | 0.00034 | 9.468521 | COCCN(CCOC)CCN1C=Cc2cc(S(N)(=O)=O)sc2S1(=O)=O | 1.899181 |
MSHHWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK | NS(=O)(=O)c1cc2C=CN(CCN3CCOCC3)S(=O)(=O)c2s1 | 0.00032 | 9.49485 | NS(=O)(=O)c1cc2c(s1)S(=O)(=O)N(CCN1CCOCC1)C=C2 | 1.91606 |
MSHHWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK | CC(=O)N1CCN(CCN2C=Cc3cc(sc3S2(=O)=O)S(N)(=O)=O)CC1 | 0.00025 | 9.60206 | CC(=O)N1CCN(CCN2C=Cc3cc(S(N)(=O)=O)sc3S2(=O)=O)CC1 | 1.98479 |
MSHHWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK | CCCNCCN1C=Cc2cc(sc2S1(=O)=O)S(N)(=O)=O | 0.00052 | 9.283997 | CCCNCCN1C=Cc2cc(S(N)(=O)=O)sc2S1(=O)=O | 1.780886 |
MSHHWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK | NS(=O)(=O)c1cc2C=CN(C\C=C\CN3CCOCC3)S(=O)(=O)c2s1 | 0.00024 | 9.619789 | NS(=O)(=O)c1cc2c(s1)S(=O)(=O)N(C/C=C/CN1CCOCC1)C=C2 | 1.996155 |
MSHHWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK | CN1C(CN2CCOCC2)=Cc2cc(sc2S1(=O)=O)S(N)(=O)=O | 0.00026 | 9.585027 | CN1C(CN2CCOCC2)=Cc2cc(S(N)(=O)=O)sc2S1(=O)=O | 1.97387 |
MSHHWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK | COCCCN(CCOC)CC1=Cc2cc(sc2S(=O)(=O)N1C)S(N)(=O)=O | 0.00008 | 10.09691 | COCCCN(CCOC)CC1=Cc2cc(S(N)(=O)=O)sc2S(=O)(=O)N1C | 2.302027 |
MSHHWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK | COCCN(C)CC1=Cc2cc(sc2S(=O)(=O)N1C)S(N)(=O)=O | 0.00015 | 9.823909 | COCCN(C)CC1=Cc2cc(S(N)(=O)=O)sc2S(=O)(=O)N1C | 2.127012 |
MSHHWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK | COCCN(CC=C)CC1=Cc2cc(sc2S(=O)(=O)N1C)S(N)(=O)=O | 0.0001 | 10 | C=CCN(CCOC)CC1=Cc2cc(S(N)(=O)=O)sc2S(=O)(=O)N1C | 2.239901 |
MSHHWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK | CCN1C(CN2CCOCC2)=Cc2cc(sc2S1(=O)=O)S(N)(=O)=O | 0.00021 | 9.677781 | CCN1C(CN2CCOCC2)=Cc2cc(S(N)(=O)=O)sc2S1(=O)=O | 2.033333 |
MSHHWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK | CCN1C(CN(CCOC)CCOC)=Cc2cc(sc2S1(=O)=O)S(N)(=O)=O | 0.00021 | 9.677781 | CCN1C(CN(CCOC)CCOC)=Cc2cc(S(N)(=O)=O)sc2S1(=O)=O | 2.033333 |
MSHHWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK | NS(=O)(=O)c1cc2C=C(CN3CCOCC3)N(c3cccc(O)c3)S(=O)(=O)c2s1 | 0.00015 | 9.823909 | NS(=O)(=O)c1cc2c(s1)S(=O)(=O)N(c1cccc(O)c1)C(CN1CCOCC1)=C2 | 2.127012 |
MSHHWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK | COc1cccc(c1)N1C(CN2CCOCC2)=Cc2cc(sc2S1(=O)=O)S(N)(=O)=O | 0.00015 | 9.823909 | COc1cccc(N2C(CN3CCOCC3)=Cc3cc(S(N)(=O)=O)sc3S2(=O)=O)c1 | 2.127012 |
MSHHWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK | CCN[C@H]1CN(CCCOC)S(=O)(=O)c2sc(cc12)S(N)(=O)=O | 0.00013 | 9.886057 | CCN[C@H]1CN(CCCOC)S(=O)(=O)c2sc(S(N)(=O)=O)cc21 | 2.166854 |
MSHHWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK | CCN1C(CN(CCO)CCO)=Cc2cc(sc2S1(=O)=O)S(N)(=O)=O | 0.00096 | 9.017729 | CCN1C(CN(CCO)CCO)=Cc2cc(S(N)(=O)=O)sc2S1(=O)=O | 1.610187 |
MSHHWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK | CCCN1C(CN2CCOCC2)=Cc2cc(sc2S1(=O)=O)S(N)(=O)=O | 0.00124 | 8.906578 | CCCN1C(CN2CCOCC2)=Cc2cc(S(N)(=O)=O)sc2S1(=O)=O | 1.538931 |
MSHHWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK | CCCN1C(CN(CCOC)CCOC)=Cc2cc(sc2S1(=O)=O)S(N)(=O)=O | 0.00148 | 8.829739 | CCCN1C(CN(CCOC)CCOC)=Cc2cc(S(N)(=O)=O)sc2S1(=O)=O | 1.489671 |
MSHHWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK | CCCN1C(CNCC#C)=Cc2cc(sc2S1(=O)=O)S(N)(=O)=O | 0.00152 | 8.818156 | C#CCNCC1=Cc2cc(S(N)(=O)=O)sc2S(=O)(=O)N1CCC | 1.482246 |
MSHHWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK | CC(C)N1C(CN2CCOCC2)=Cc2cc(sc2S1(=O)=O)S(N)(=O)=O | 0.00146 | 8.835648 | CC(C)N1C(CN2CCOCC2)=Cc2cc(S(N)(=O)=O)sc2S1(=O)=O | 1.493459 |
MSHHWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK | CC(C)N1C(CNCC#C)=Cc2cc(sc2S1(=O)=O)S(N)(=O)=O | 0.0016 | 8.79588 | C#CCNCC1=Cc2cc(S(N)(=O)=O)sc2S(=O)(=O)N1C(C)C | 1.467965 |
MSHHWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK | NS(=O)(=O)c1cc2C=C(CN3CCOCC3)N(CC=C)S(=O)(=O)c2s1 | 0.00099 | 9.004365 | C=CCN1C(CN2CCOCC2)=Cc2cc(S(N)(=O)=O)sc2S1(=O)=O | 1.60162 |
MSHHWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK | NS(=O)(=O)c1cc2C=C(CN3CCOCC3)N(CC3CC3)S(=O)(=O)c2s1 | 0.00141 | 8.85078 | NS(=O)(=O)c1cc2c(s1)S(=O)(=O)N(CC1CC1)C(CN1CCOCC1)=C2 | 1.50316 |
MSHHWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK | NS(=O)(=O)c1cc2C=C(CN3CCOCC3)N(C3CCCCC3)S(=O)(=O)c2s1 | 0.00079 | 9.102373 | NS(=O)(=O)c1cc2c(s1)S(=O)(=O)N(C1CCCCC1)C(CN1CCOCC1)=C2 | 1.664451 |
MSHHWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK | COCCN1C(CN2CCOCC2)=Cc2cc(sc2S1(=O)=O)S(N)(=O)=O | 0.00558 | 8.253366 | COCCN1C(CN2CCOCC2)=Cc2cc(S(N)(=O)=O)sc2S1(=O)=O | 1.12017 |
MSHHWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK | COCCN(CCOC)CC1=Cc2cc(sc2S(=O)(=O)N1CCOC)S(N)(=O)=O | 0.00441 | 8.355561 | COCCN(CCOC)CC1=Cc2cc(S(N)(=O)=O)sc2S(=O)(=O)N1CCOC | 1.185686 |
MSHHWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK | COCCCN1C(CN2CCOCC2)=Cc2cc(sc2S1(=O)=O)S(N)(=O)=O | 0.00263 | 8.580044 | COCCCN1C(CN2CCOCC2)=Cc2cc(S(N)(=O)=O)sc2S1(=O)=O | 1.329597 |
MSHHWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK | COCCCN1C(CNC2CC2)=Cc2cc(sc2S1(=O)=O)S(N)(=O)=O | 0.00312 | 8.505845 | COCCCN1C(CNC2CC2)=Cc2cc(S(N)(=O)=O)sc2S1(=O)=O | 1.28203 |
MSHHWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK | COCCCN1C(Cn2ccnc2)=Cc2cc(sc2S1(=O)=O)S(N)(=O)=O | 0.00223 | 8.651695 | COCCCN1C(Cn2ccnc2)=Cc2cc(S(N)(=O)=O)sc2S1(=O)=O | 1.375531 |
MSHHWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK | CCN1C(CN(CCO)CCO)=Cc2cc(sc2S1(=O)=O)S(N)(=O)=O | 0.00033 | 9.481486 | CCN1C(CN(CCO)CCO)=Cc2cc(S(N)(=O)=O)sc2S1(=O)=O | 1.907492 |
MSHHWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK | CCCN1C(CN2CCOCC2)=Cc2cc(sc2S1(=O)=O)S(N)(=O)=O | 0.00027 | 9.568636 | CCCN1C(CN2CCOCC2)=Cc2cc(S(N)(=O)=O)sc2S1(=O)=O | 1.963362 |
MSHHWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK | CCCN1C(CN(CCOC)CCOC)=Cc2cc(sc2S1(=O)=O)S(N)(=O)=O | 0.00015 | 9.823909 | CCCN1C(CN(CCOC)CCOC)=Cc2cc(S(N)(=O)=O)sc2S1(=O)=O | 2.127012 |
MSHHWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK | CCCN1C(CNCC#C)=Cc2cc(sc2S1(=O)=O)S(N)(=O)=O | 0.0001 | 10 | C#CCNCC1=Cc2cc(S(N)(=O)=O)sc2S(=O)(=O)N1CCC | 2.239901 |
MSHHWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK | CC(C)N1C(CN2CCOCC2)=Cc2cc(sc2S1(=O)=O)S(N)(=O)=O | 0.00033 | 9.481486 | CC(C)N1C(CN2CCOCC2)=Cc2cc(S(N)(=O)=O)sc2S1(=O)=O | 1.907492 |
MSHHWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK | CC(C)N1C(CNCC#C)=Cc2cc(sc2S1(=O)=O)S(N)(=O)=O | 0.00047 | 9.327902 | C#CCNCC1=Cc2cc(S(N)(=O)=O)sc2S(=O)(=O)N1C(C)C | 1.809033 |
MSHHWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK | NS(=O)(=O)c1cc2C=C(CN3CCOCC3)N(CC=C)S(=O)(=O)c2s1 | 0.00016 | 9.79588 | C=CCN1C(CN2CCOCC2)=Cc2cc(S(N)(=O)=O)sc2S1(=O)=O | 2.109044 |
MSHHWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK | NS(=O)(=O)c1cc2C=C(CN3CCOCC3)N(CC3CC3)S(=O)(=O)c2s1 | 0.0003 | 9.522879 | NS(=O)(=O)c1cc2c(s1)S(=O)(=O)N(CC1CC1)C(CN1CCOCC1)=C2 | 1.934028 |
MSHHWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK | NS(=O)(=O)c1cc2C=C(CN3CCOCC3)N(C3CCCCC3)S(=O)(=O)c2s1 | 0.00031 | 9.508638 | NS(=O)(=O)c1cc2c(s1)S(=O)(=O)N(C1CCCCC1)C(CN1CCOCC1)=C2 | 1.924899 |
MSHHWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK | COCCN1C(CN2CCOCC2)=Cc2cc(sc2S1(=O)=O)S(N)(=O)=O | 0.00022 | 9.657578 | COCCN1C(CN2CCOCC2)=Cc2cc(S(N)(=O)=O)sc2S1(=O)=O | 2.02038 |
MSHHWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK | COCCN(CCOC)CC1=Cc2cc(sc2S(=O)(=O)N1CCOC)S(N)(=O)=O | 0.00021 | 9.677781 | COCCN(CCOC)CC1=Cc2cc(S(N)(=O)=O)sc2S(=O)(=O)N1CCOC | 2.033333 |
MSHHWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK | COCCCN1C(CN2CCOCC2)=Cc2cc(sc2S1(=O)=O)S(N)(=O)=O | 0.00025 | 9.60206 | COCCCN1C(CN2CCOCC2)=Cc2cc(S(N)(=O)=O)sc2S1(=O)=O | 1.98479 |
MSHHWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK | COCCCN1C(CNC2CC2)=Cc2cc(sc2S1(=O)=O)S(N)(=O)=O | 0.00026 | 9.585027 | COCCCN1C(CNC2CC2)=Cc2cc(S(N)(=O)=O)sc2S1(=O)=O | 1.97387 |
MSHHWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK | COCCCN1C(Cn2ccnc2)=Cc2cc(sc2S1(=O)=O)S(N)(=O)=O | 0.00012 | 9.920818 | COCCCN1C(Cn2ccnc2)=Cc2cc(S(N)(=O)=O)sc2S1(=O)=O | 2.189139 |
MSHHWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK | COc1ccc(CN2C(CN3CCOCC3)=Cc3cc(sc3S2(=O)=O)S(N)(=O)=O)cc1 | 0.00201 | 8.696804 | COc1ccc(CN2C(CN3CCOCC3)=Cc3cc(S(N)(=O)=O)sc3S2(=O)=O)cc1 | 1.404449 |
MDILCEENTSLSSTTNSLMQLNDDTRLYSNDFNSGEANTSDAFNWTVDSENRTNLSCEGCLSPSCLSLLHLQEKNWSALLTAVVIILTIAGNILVIMAVSLEKKLQNATNYFLMSLAIADMLLGFLVMPVSMLTILYGYRWPLPSKLCAVWIYLDVLFSTASIMHLCAISLDRYVAIQNPIHHSRFNSRTKAFLKIIAVWTISVGISMPIPVFGLQDDSKVFKEGSCLLADDNFVLIGSFVSFFIPLTIMVITYFLTIKSLQKEATLCVSDLGTRAKLASFSFLPQSSLSSEKLFQRSIHREPGSYTGRRTMQSISNEQKACKVLGIVFFLFVVMWCPFFITNIMAVICKESCNEDVIGALLNVFVWIGYLSSAVNPLVYTLFNKTYRSAFSRYIQCQYKENKKPLQLILVNTIPALAYKSSQLQMGQKKNSKQDAKTTDNDCSMVALGKQHSEEASKDNSDGVNEKVSCV | Cc1nc(C(=O)NCCN2CCN(CC2)c2cccc(Cl)c2Cl)c(C)n1-c1ccccc1 | 0.031 | 7.508638 | Cc1nc(C(=O)NCCN2CCN(c3cccc(Cl)c3Cl)CC2)c(C)n1-c1ccccc1 | 0.642741 |
MSHHWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK | COc1cccc(c1)N1C(CNCCO)=Cc2cc(sc2S1(=O)=O)S(N)(=O)=O | 0.00116 | 8.935542 | COc1cccc(N2C(CNCCO)=Cc3cc(S(N)(=O)=O)sc3S2(=O)=O)c1 | 1.557499 |
MSHHWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK | COc1ccc(cc1OC)N1C(CN2CCOCC2)=Cc2cc(sc2S1(=O)=O)S(N)(=O)=O | 0.00105 | 8.97881 | COc1ccc(N2C(CN3CCOCC3)=Cc3cc(S(N)(=O)=O)sc3S2(=O)=O)cc1OC | 1.585238 |
MSHHWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK | NS(=O)(=O)c1cc2C=C(CN3CCOCC3)N(c3ccc(cc3)N3CCOCC3)S(=O)(=O)c2s1 | 0.0015 | 8.823909 | NS(=O)(=O)c1cc2c(s1)S(=O)(=O)N(c1ccc(N3CCOCC3)cc1)C(CN1CCOCC1)=C2 | 1.485933 |
Subsets and Splits
Filter Sequences by SMILES Count
Identifies sequences with a high diversity of molecular structures, which could reveal interesting patterns in molecular biology or chemistry research.