CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
153,800,530 | CC(C)CCCCCNC(C(=O)O)c1ccccc1 |
58,995,619 | O=C(Nc1ccc2c(O)c(Cc3ccc(Cc4ccc(S(=O)(=O)O)cc4)cc3S(=O)(=O)O)c(OS(=O)O)cc2c1)Nc1ccc2c(O)cc(SOOO)c(Cc3ccc(Cc4ccc(S(=O)(=O)O)cc4)cc3SOOO)c2c1 |
145,425,878 | CC/C=C(\Cc1ccc(C(C)C)cn1)N1CCNCC1 |
153,561,751 | Cc1ccc2c(c1C)OC/C=C/CN1CN(C2c2ccccc2)n2ccc(=O)c(O)c2C1=O |
54,717,887 | C=CCN(C(=O)c1c(O)c2ccccc2n(C)c1=O)c1ncccn1 |
87,471,467 | CC1=Nc2ccc(C(C(=O)O)N(N)c3ccc(CC(=O)O)cc3)cc2C1(C)CCCCS(=O)(=O)O |
124,211,561 | CCN(CCn1cccn1)C(=O)c1cccc(-c2cc(C)c(C#N)c(C)n2)c1 |
88,891,365 | C=C(C)c1cc(C(C)c2cc(C(C)(C)C)cc(C(C)(C)C)c2O)c(O)c(C(C)(C)C)c1 |
159,869,736 | C=C(C)C(=O)Oc1ccc(-c2nnnn2-c2c(C)c(C)c(C)c(C)c2C)cc1.CCn1c2ccccc2c2c(-n3cnnc3-c3ccc4ccccc4c3)cccc21.Cc1cc(CC(C)(C)C)cc(C)c1-n1cnnc1-c1cccnc1.Cc1cc(Cc2cccc3c2oc2ccccc23)cc(C)c1-n1cnnc1-c1ccccc1.Cc1cccc(C)c1-c1cnn2c3ccccc3c3ccccc3c12.Cc1ccccc1-c1cccc2c1c1ccccc1n1c(-c3ccc(C(C)C)cc3C)cnc21.Cc1nc(-n2ncnc2-n2cccn2)n(C)c1C.Cn... |
52,830,512 | CCN(C(=O)c1ccc(S(=O)(=O)CCOC)cc1)[C@H](C)c1cc2ccccc2o1 |
161,702,174 | CC(=O)C(C)(C)C.CC(C)(C)C.CC(C)(C)C(=O)C1CC1.CC(C)(C)C(=O)C1COC1.CC(C)(C)C(=O)CN.CC(C)(C)C(=O)CO.CC(C)(C)C(=O)c1ccccc1.CC(C)(C)C(F)(F)F.CC(C)(C)CC(F)(F)F.CC(C)(C)Cc1ccccc1.CC(C)(C)S(=O)(=O)C1CC1.CC(C)(C)S(=O)(=O)CCO.CC(C)(C)S(=O)(=O)CO.CC(C)(C)S(=O)(=O)N1CCCC1.CC(C)(C)S(=O)(=O)N1CCOCC1.CC(C)(C)S(=O)(=O)NCCO.CC(C)(C)S(=O... |
59,205,447 | COc1cc(Cn2c(C(=O)NC[C@H]3CCCC[C@@H]3O)cc3cc(C#N)ccc32)cc(OC)c1 |
166,958,249 | C/C=C\NN=C(N)N |
163,446,062 | CC.CC.CC(C)(COCC(O)COC(=O)c1ccccc1)COCC(O)COC(=O)c1ccccc1.COCC(O)COCC(C)(C)COCC(O)COC(=O)c1ccccc1 |
59,825,987 | CCOC(OCC)c1ccc(CN(CCCCNC(=O)OC(C)(C)C)C(=O)N[C@@H](C)c2cccc3ccccc23)cc1 |
155,589,761 | CC.CCC(=O)NCCNc1cc(Nc2ncc(C3CCC3)s2)nc(CC)n1.CNC |
1,094,062 | COc1ccc(-c2cc(C(F)F)n3ncc(C(=O)N4CCc5ccccc54)c3n2)cc1 |
159,046,585 | Cc1cccc(C(=O)Nc2cc(Cl)cc(Oc3ccc(C)nc3)c2)c1.Cc1cccc(C(=O)Nc2cccc(Oc3ccc(C)nc3)c2)c1.Cc1cccc(C(=O)Nc2cccc(Oc3cccnc3)c2)c1.Cc1cccc(C(=O)Nc2cccc(Oc3cccnc3)c2)c1.Cc1cccc(C(=O)Nc2cccc(Oc3cccnc3C)c2)c1 |
98,212,283 | C=CCn1c(-c2ccc(Cl)cc2)cs/c1=N/NC(=O)c1ccc(C)cc1 |
47,526,056 | CC(=O)Nc1cccc2c1CCN(Cc1nnc(C3CC3)o1)C2 |
41,190,355 | C[C@H](NC(=O)c1ccccc1NC(=O)CSc1nnnn1C1CCCC1)c1ccccc1 |
74,249,435 | CN(C)C(=O)c1cccc(S(=O)(=O)NC[C@H]2CCc3ccccc3O2)c1 |
161,292,843 | C.CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@@H]4C5=C(C(C)C)C(=O)C[C@]5([C@H](O)CN)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C.CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@@H]4C5=C(C(C)C)C(=O)C[C@]5([C@H](O)CNCc5ccc(Cl)cc5)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C.O=Cc1ccc(Cl)cc1 |
139,986,173 | COCOc1ccc(C(CCN)CCc2ccccc2)cc1 |
162,781,715 | CCC(=O)C1CCC(CCC(=O)CCC(=O)O)CC1 |
66,572,609 | CC(=O)/C(=N/Nc1ccc2c(=O)cc(-c3ccccc3)oc2c1)N1CCSCC1 |
155,088,224 | CCC(C)(C)C1CCN(C)CC1C1CCCN(C(C)(C)C(C)C)C1 |
168,078,326 | CC(C)(C)c1ccc(N2c3ccc(C(C)(C)C)cc3B3c4oc5ccc(C(C)(C)C)cc5c4N(c4ccc5c(c4)C(C)(C)CC5(C)C)c4nc(N(c5ccccc5)c5ccccc5)nc2c43)cc1 |
88,992,344 | O=c1[nH]c(=O)n(C2C[C@H](O)C(CO)O2)cc1COCCCCCCc1ccc2ccc3cccc4ccc1c2c34 |
126,115,561 | O=C(CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1)Nc1ccccc1C(=O)NCc1ccco1 |
160,810,020 | Cc1cc(F)c(Nc2ncnc3ccc(Br)cc23)cc1O.Cc1cc(F)c(Nc2ncnc3ccc(N=[S@@](C)(=O)c4ccccc4)cc23)cc1O |
99,677,336 | CC(=O)c1cccc(NC(=O)[C@@H](C)Sc2nnc(-c3cccc(S(=O)(=O)N4CCOCC4)c3)n2-c2cccc(C(F)(F)F)c2)c1 |
7,236,803 | CC[C@H]1Oc2ccccc2N(CC(=O)NCCOC)C1=O |
143,110,615 | CCSc1ncc(/C(N)=C/Nc2cc(C(=O)Nc3cc(C(C)(C)C)cc(ONC)c3OC)ccc2C)n1C |
153,401,388 | Oc1ccc(C(c2ccc(O)cc2)c2ccc(C(c3ccc(O)cc3)c3ccc(OP(Cc4ccccc4)(Cc4ccccc4)(Cc4ccccc4)c4ccccc4)cc3)cc2)cc1 |
275,166 | CC(C)c1ccc(C(O)(C(=O)O)c2ccc(C(C)C)cc2)cc1 |
19,181,922 | Cc1ccc(C(=O)Oc2ccc(C(=O)OCc3ccccc3)cc2)cc1 |
132,161,288 | C/C(=N\O/C(=C/COc1ccc(/C=C/C2CCC(C(=O)NS)C2)c(Cl)c1)C1CC1)c1c(Cl)cccc1Cl |
92,666,005 | COc1ccc(N2CCN([C@@H](c3cccs3)[C@H](C)NC(=O)Cc3cccs3)CC2)cc1 |
69,085,222 | CC1NCCc2c(-c3ccc(Cl)cc3)ccc(N)c21 |
97,040,585 | Cc1ccc(N2CCC(C(=O)N[C@@H](C)c3ccccc3)CC2)nn1 |
11,689,195 | O=C(CN1CCCN(c2ccccn2)CC1)NC1C2CC3CC(C2)CC1C3 |
87,541,056 | CCC(C)N1CCCN(C(=O)c2cc(Cc3c[nH]c(=O)c4cc(Cl)c(Cl)n34)ccc2F)CC1 |
168,948,200 | CC(C)[Si](C#Cc1nc(OC[C@@H]2CCCN2C(=O)OC(C)(C)C)nc2c1ccn2C)(C(C)C)C(C)C |
68,198,272 | C=CCN1C2CCC2C1(C)C1CCCN1C(C1=CC(C)=CCC1)c1ccc(C(=O)N2CCCC2)cc1 |
129,136,005 | O=C(Cc1ccccn1)Nc1ccc([C@@H]2CC[C@H](c3ccc(NC(=O)Cc4ccccn4)nn3)C2)nn1 |
6,157,518 | Cc1ccc(S(=O)(=O)Oc2ccccc2/C=C2\SC(=S)N(C)C2=O)cc1 |
131,828,001 | CCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCC)OC(=O)CCCCCCCCCCC(C)C |
59,418,529 | O=C(Nc1c(F)ccc(NS(=O)(=O)N2CCOCC2)c1F)c1cnc2[nH]ccc2c1 |
51,708,377 | COc1ccc(N2C(=O)[C@@H]3[C@H](c4ccc(OC)cc4O)N[C@](CC(C)C)(C(=O)O)[C@H]3C2=O)cc1 |
163,983,021 | c1ccc2cc(CN3CCN(C4CCC4)C[IH]3)ccc2c1 |
168,889,131 | CCc1cc(N2CCN(CC3CC3)CC2)ccc1Nc1ncc(C(F)(F)F)c(-c2cc3c(s2)C(=O)N(C2CC2)CCS3(=O)=O)n1 |
167,044,640 | C=P(CCC)(OCC)C(N(C)C)P(=C)(CCC)OCC |
156,095,671 | Cc1cc(Nc2cc3c(cn2)cnn3-c2c(F)cc(C(C)(C)O)cc2Cl)ncn1 |
86,799,530 | Cn1ccc(NC(=O)Nc2ccc(-n3cnnn3)cc2)n1 |
139,523,051 | N#Cc1ccc2oc3ccc(-c4ccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)c5ccccc45)cc3c2c1 |
77,092,159 | CNS(=O)(=O)c1ccc(CN(C)Cc2nc(C)cs2)cc1 |
19,693,748 | CCCC[Al-](CCC)(CCCC)CCCC |
125,540,927 | COc1cc(/C=N\NC(=O)CNc2cccc(C(F)(F)F)c2)cc(Br)c1OCc1ccc(Cl)cc1 |
135,245,316 | c1ccc(-c2nc(-c3ccccc3)nc(-c3c(-c4ccc(-c5nc6ccccc6o5)cc4)c4ccccc4c4ccccc34)n2)cc1 |
90,212,473 | Cc1cc(CC[C@@H](F)CN)cc(C(C)C)c1 |
144,442,776 | CC[C@@]12CCC3(CC1CCc1cc(C(=O)OC)ccc12)OCCO3 |
5,292,275 | Clc1cc2c(cc1CSc1nnc3c(n1)[nH]c1ccccc13)OCO2 |
7,755,185 | CN(CC(=O)Nc1ccc(F)cc1)C(=O)CSc1ccc2ccccc2n1 |
49,807,183 | CN(C)c1ccc(CNC(=O)c2ccc3nc4ccccc4c(=O)n3c2)cc1 |
161,154,459 | COc1ccc(CCn2cnc3cc(N/C(=N/C4CCC(F)(F)CC4)N4CCN[C@@H](C)C4)ccc3c2=O)c(F)c1.COc1ccc(CCn2cnc3cc(NC(=S)NC4CCC(F)(F)CC4)ccc3c2=O)c(F)c1 |
140,086,933 | COc1c(/C=C/c2ccccc2)c(C)c(C#N)c2oc3ncccc3c12 |
152,907,302 | Cc1cc2oc3cc(F)ccc3c2cc1-c1cccc[n+]1C |
67,840,512 | CCCCC(Oc1ccc(C(=O)c2cn(C(CC)CCC(=O)O)c3ccccc23)cc1)c1ccc([N+](=O)[O-])cc1 |
97,298,310 | CCOC(=O)[C@@H]1Cc2cccc([N+](=O)[O-])c2O1 |
166,936,791 | COc1cccc2[nH]c(C(=O)N3CC4CCCC4C3C(=O)NC(CC3C(=O)NC4CCC43)C(=O)CO)cc12 |
95,221,079 | Nc1nnnn1CC(=O)N1CCCC[C@H]1CCc1ccccn1 |
154,662,223 | C=Cc1c/c(=N\CC)c(C)c[c-]1/C(=C1/C=C(C)/C(=N/CC)C=C1C)c1ccccc1[C+](C)C=C.CC.CN |
123,160,189 | O=Cc1c[nH]c2nccc(-c3ccccc3)c12 |
126,696,112 | Cc1[nH]nc(Nc2ncnc3cc(OCCC4CCN(CCCCCCc5cccc6c5CN([C@H]5CCC(=O)NC5=O)C6=O)CC4)c(S(=O)(=O)C(C)(C)C)cc23)c1C |
11,392,591 | Cc1c(-c2ccc3nccnc3c2)nnn1-c1cccnc1F |
73,556,243 | Cc1ccc([N+](=O)[O-])cc1[N+]#N.Cl[Zn]Cl |
140,190,441 | Cc1cc(C(=O)N2CCN(C)CC2)ccc1/C=C/c1cncc(C#N)c1Nc1ccc2[nH]ccc2c1C |
134,521,018 | Cc1c(O)ccc2c1OCCC(Br)=C2c1ccc(OC2CCN(CCCF)C2)cc1 |
157,839,607 | CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1cccc(-c2cccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c2)c1.CC(C)(C)c1ccc2c(c1)c1cc([Si](C3=CC=CCC3)(c3ccccc3)c3ccccc3)ccc1n2-c1cccc(-c2cccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c2)c1.CC(C)(C)c1cccc(P(=O)(c2ccccc2)c2cccc(-c3nc(-c4cccc(P(=O)(c5ccccc5)c5ccccc5)c4)nc(-c4cccc(P(=O)(c5ccccc5)c5cc... |
46,251,871 | [H]/N=C1C(=C\c2cc(C)n(-c3cc(Cl)ccc3OC)c2C)\C(=O)N=C2SN=C(S(C)(=O)=O)N2\1 |
146,651,987 | O=C(NCC[C@H]1Nc2cccc(c2)C(n2cnc(-c3cc(Cl)ccc3-n3cc(Cl)nn3)cc2=O)CCCCCNC1=O)c1ccn(C(F)F)n1 |
68,501,686 | Cc1ccc(-c2cc(C(=O)O)cc(C(C)(C)O)c2)nc1 |
87,133,507 | Cc1ccc(S(=O)(=O)OC2C[C@H](C)O[C@@H](C)C2)cc1 |
1,476,401 | C[C@](O)(CS(=O)(=O)c1cccc(C(F)(F)F)c1)C(=O)Nc1ccc(Cl)cc1 |
141,888,775 | C=C[C@H]1CN2C([S+]([O-])C(CC)[Si](OC)(OC)OC)CC1C[C@H]2[C@H](OC(=O)NC12CC3CC(CC(C3)C1)C2)C1=CCNc2ccc(OC)cc21 |
135,367,138 | S=C1Sc2cccc(Br)c2C2=NCCCN12 |
125,156,822 | COc1cccc(Cc2cc(C(=O)N3CCC[C@H](C(=O)N4CCOCC4)C3)on2)c1 |
6,435,052 | Oc1cc(Cl)cc2c1Sc1ccccc1CC2N1CCNCC1 |
116,521,035 | CNCC1CCC(C)(C)O1 |
71,222,139 | CCCCCCCCCCCNC(=O)C1=C[C@H](O)[C@H](O)[C@@H](O[C@@H](C(N)=O)[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2CO)O1 |
143,346,917 | CC(C)(C)CC(=O)Nc1n[nH]c2c(C(=O)NCc3ccnc(C(F)(F)P)c3)ncnc12 |
156,761,994 | CCCOC(=O)C(O)(C(=O)OC)C(F)(F)C(F)(F)F |
136,354,554 | Cc1cc2c(s1)Nc1ccccc1N=C2N1CC[N+](C)(COC(=O)C(C)OC(=O)c2ccccc2)CC1 |
117,925,126 | CCn1c2ccc(C(=O)c3c(C)cc(C)cc3C)cc2c2cc(/C(=N/OC(C)=O)c3ccccc3OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)COc3ccccc3/C(=N/OC(C)=O)c3ccc4c(c3)c3cc(C(=O)c5c(C)cc(C)cc5C)ccc3n4CC)ccc21 |
50,908,409 | CC(=O)OC[C@@H](OC(C)=O)[C@H]1O[C@@H](n2cnc3c(-c4ccccc4)ncnc32)[C@H](OC(C)=O)[C@@H]1OC(C)=O |
11,011,953 | Cc1ccc(C(=O)c2ccc(C(=O)O)c(C(=O)O)c2)cc1C |
158,918,280 | CC(C)CC1CC1.CC(C)c1ccccn1.COCCC(C)C.COCCCC(C)C.Cc1cccnc1C(C)C |
70,175,448 | COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(CCSc4ccsc4)C[C@@H]3C(=O)O)c2c1 |
153,711,512 | O=C(N(CC1CO1)CC1CO1)C(C(=O)N(CC1CO1)CC1CO1)(C(=O)N(CC1CO1)CC1CO1)c1ccccc1 |
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