CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
124,199,007 | CCc1ccc(-c2cc(C(=O)NC3(C)CCS(=O)(=O)C3)cc(-n3ccnc3C(C)C)n2)cc1 |
142,768,753 | Cc1ncccc1OCc1ccc(-c2cc(C(=O)O)on2)cc1 |
89,169,293 | C[S+]([O-])N1C[C@H](NC(=O)c2ccccc2)C(=O)N(CC(=O)N[C@H](C=O)CC(=O)O)C2=C1CCC=C2 |
144,326,756 | C=C(CC(=O)OCC)[C@@H]1NC(=O)N(c2cccc3c(C(=O)C(=O)N4CCC(=C(C#N)c5ccccc5)CC4)c[nH]c23)C1=O |
168,390,893 | Cc1cc(C(C)(C)C)cc(C)c1N1C2=C3B(c4cc5sc6ccccc6c5cc41)c1cc(C(C)(C)C)cc4c1N(C3CC(N1c3ccc(C(C)(C)C)cc3C3(C)CCCCC13C)=C2)C1(C)CCCCC41C.Cc1cc(C(C)(C)C)cc(C)c1N1c2cc(N3c4ccc(C(C)(C)C)cc4C4(C)CCCCC34C)cc3c2B(c2cc(C(C)(C)C)cc4c2N3C2(C)CCCCC42C)c2ccc3c(sc4ccccc43)c21.Cc1cc(C(C)(C)C)cc2c1N1c3cc(N4c5ccc(C(C)(C)C)cc5C5(C)CCCCC45C)c... |
122,665,288 | c1ccc(-c2cccc(-c3cc(-c4ccc(-c5cccc(-c6nc7ccccc7c7c6ccc6ccccc67)c5)cc4)nc(-c4ccccc4)n3)c2)cc1 |
9,923,122 | C[C@@]12C(=O)N(c3ccc(C#N)c4ccccc34)C(=O)N1CC[C@@H]2O |
168,390,526 | CCCc1ccccc1.CCOC(=O)c1c(C=O)c2sc(SC)nc2n1C1CC1.CCOC(=O)c1cc2sc(SC)nc2[nH]1.CCOC(=O)c1cc2sc(SC)nc2n1C1CC1.CN(C=O)c1ccccc1.CS(=O)(=O)c1nc2c(s1)c1cnn(Cc3ccccc3)c(=O)c1n2C1CC1.CSc1nc2c(s1)c1cnn(Cc3ccccc3)c(=O)c1n2C1CC1.C[Si](C)(C)CCOCn1ccc(C(c2nc3c(s2)c2cnn(Cc4ccccc4)c(=O)c2n3C2CC2)S(=O)(=O)c2ccccc2)n1.C[Si](C)(C)CCOCn1ccc... |
126,357,860 | COc1ccc(C(=O)NN2C(=O)/C(=C/c3ccc(OCc4ccccc4C#N)c(OC)c3)SC2=S)cc1 |
123,474,804 | CCCc1cc(Br)cnc1C |
11,323,850 | O=[N+]([O-])c1ccc2ccn(C3O[C@H](CO)[C@@H](O)[C@H]3O)c2c1 |
117,794,034 | NC(=O)c1cnc(N2CCN(c3nc4c(C(N)=O)cc(F)cc4[nH]3)CC2)nc1 |
20,452,708 | CCCN(N)c1nc(CC)n(-c2cccc(Cl)c2)c(=O)n1 |
167,327,717 | CC(C)(C)CCCCOC1CC(C(=O)C(C)(C)C)C1 |
8,381,052 | Cc1sc(NC(=O)C2CC2)c(C(=O)OCC(=O)N2CCCCC2)c1C |
158,415,998 | CCCCN1CC(Nc2ccc(C3c4[nH]c5cc(F)ccc5c4CC(C)N3CC(F)(F)CO)cc2)C1 |
167,264,959 | C=CC(=O)N1CCC(n2nc(N[C@@H]3CCCCCN(C)C3)c(-c3c(Cl)c(C)cc4[nH]ncc34)c2C)CC1 |
139,298,887 | [H]/N=C\C(=C/N)c1ccccc1-c1cc(-c2ccccc2-c2ccc(-c3ccccn3)cc2)cc(-c2ccccc2-c2ccc(-c3ccccn3)cc2)c1 |
161,961,089 | COc1cccc2c1C(=O)c1cc3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3OC1CC(N)C(O)C(C)O1.COc1cccc2c1C(=O)c1cc3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3OC1CC(NC(=O)OCC2c3ccccc3-c3ccccc32)C(O)C(C)O1.COc1cccc2c1C(=O)c1cc3c(c(O)c1C2=O)C[C@@](O)(C(=O)COC(=O)CCC(=O)NC(NC(=O)CCC(=O)OCC(=O)[C@]1(O)Cc2c(cc4c(c2O)C(=O)c2cccc(OC)c2C4=O)[C@@H... |
158,185,471 | CC(C)(C)OC(=O)N(Cc1cc(CCO)cc(Cl)c1Cl)C1CC1.COCCc1cc(Cl)c(Cl)c(CN(C(=O)OC(C)(C)C)C2CC2)c1 |
161,882,354 | CCOC(=O)Cc1cc2ccccc2[nH]1.CCOC(=O)c1cc2c(N3C[C@H](C)C[C@H](C)C3)ccnc2n2c1nc1ccccc12.C[C@@H]1CNC[C@H](C)C1.O=Cc1c(Cl)ccnc1Cl |
134,361,639 | c1ccc(-c2nc(-n3c4ccc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)cc4c4c5ccccc5c5c6ncccc6oc5c43)nc3ccccc23)cc1 |
125,646,300 | O=C(O)/C(=C/c1cc(Br)c(O)c(I)c1)Sc1n[nH]c(-c2ccc(Cl)cc2)n1 |
158,557,268 | O=C(CCCNC(=O)COc1ccccc1-c1ccccc1)CCc1cccnc1 |
58,424,705 | [C-]#[N+]c1cccc(-c2ccc3c(c2)C2(CC(c4ccccc4)O3)N=C(N)N(C)O2)c1 |
88,559,785 | C#CCN[C@H](CF)Cc1ccccc1 |
25,385,840 | OCC1CCN(c2ncc3c(n2)CCC[C@H]3NC2CCC2)CC1 |
70,883,349 | CN1CC(c2ccc(Cl)cc2F)C(C(O)c2cccnc2)=C1c1ccccc1Cl |
58,928,571 | CC(C)C(O)/C=C/C1(CCN2CC[C@@H]3Cc4[nH]c5ccc(C(F)(F)F)cc5c4[C@H](C)[C@H]3C2)CCOCC1 |
145,560,598 | CCOc1c(C)cc(OCC2CCC(C3CCCCC3)CC2)c(F)c1F |
100,666,842 | CCOC(=O)c1ccc(NC(=S)NCc2ccc(OC)c(OC)c2OC)c(C)c1 |
57,556,671 | Cc1cc(S(=O)(=O)N2CC=C(c3cn(CC(=O)O)c4cc(Cl)ccc34)CC2)ccc1OC(C)C |
130,389,201 | C1=CC2C3=C(C=CCC3)N(c3ccc(N(c4ccccc4)c4ccc(N5C6=C(CCC=C6)[C@H]6C=CC=CC65)cc4)cc3)C2C=C1 |
141,884,612 | CC.CC.Cc1cc2c(-c3c(Cl)c(C)c(Cl)c(Cl)c3C(=O)O)c3cc(C)c(=O)c(C)c-3oc2c(C)c1O |
97,178,383 | c1cncc(CNC[C@H]2CCNC2)c1 |
134,431,255 | C[C@@H]1CCCCCN1C(=O)c1cc(C2(C)COC2)n2nc(-c3ccc(C4C[C@H]4C(=O)O)cc3F)cc2n1 |
141,320,177 | COc1c(Cl)cccc1C(=O)N[C@H]1[C@H](c2ccc(S(C)(=O)=O)cc2)C1(C)C |
95,968,351 | COc1ccc2nc(NC(=O)N[C@H]3CCS(=O)(=O)C3)sc2c1 |
23,634,218 | Cc1cc(OCCCN(C)Cc2ccccc2)c2ccccc2n1 |
67,426,809 | NC1=C2SC(N)NC2CC=C1 |
166,478,195 | Cn1cc(C#N)c(Nc2ccc3c(c2)OCc2cc(-c4ccccc4)nn2C3)n1 |
155,629,328 | Cc1cc(C)c(I(OC(=O)C2CC(C)(C)C2)OC(=O)C2CC(C)(C)C2)c(C)c1 |
159,215,042 | C.CC.CC.CC.CC1C[SiH](C)O[SiH](CCCCCC[SiH2]O[SiH2]O[SiH](CCCCCC[Si]2(C)O[SiH](C)O[SiH](C)O[SiH](C)O2)O[SiH2]CCCCCC[Si]2(C)O[SiH](C)O[SiH](C)O[SiH](C)O2)O[SiH](C)O1 |
117,964,393 | C=CCCCOc1cc(OCCCC=C)cc(OCCCC=C)c1 |
156,801,709 | Nc1ccc(NCCCN2CCOCC2)c(C2=CCCCC2)c1 |
126,506,608 | CC(=O)OCc1nc(Cc2ccc3ncc(Cl)cc3c2)cc(C(=O)O)c1C |
134,259,003 | CN(C)C(=O)c1ccccc1Oc1cc(COP(=O)(N2CC2)N2CC2)ccc1[N+](=O)[O-] |
169,865,797 | N#Cc1ccc(N2CCC(C(=O)Nc3ccc(I)nc3)CC2)cc1Cl |
125,057,129 | CCOc1ccc(N(CC(=O)N(Cc2ccccc2)[C@H](CC)C(=O)NC2CCCC2)S(C)(=O)=O)cc1 |
68,142,344 | C[C@@]1(Cl)CS[C@@H]2[C@H](NC(=O)COc3ccccc3)C(=O)N2[C@H]1C(=O)O |
57,655,230 | CC(C)C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C |
1,293,804 | Cc1ccc(S(=O)(=O)Nc2ccc(NC(=O)C(Cl)(Cl)Cl)cc2)cc1 |
89,692,635 | C=C1C[C@@H](C(=O)C(C)C)N(C(=O)OC(C)(C)C)C1 |
87,633,371 | CCN(CC)OC(=O)c1cccc(O)c1CCCCCCC(=O)c1ccccc1 |
118,227,988 | c1ccc(-c2cc3ccc4c(c5ccccc5n4-c4cnc5c(ccc6cccnc65)c4)c3o2)cc1 |
7,060,033 | O=C(N[C@@H](NC(=S)Nc1ccccc1O)C(Cl)(Cl)Cl)c1ccccc1[N+](=O)[O-] |
167,710,391 | CC(C)c1ncccc1-c1c2c3cc(ccc3n1CC(F)(F)F)-c1nc(co1)C[C@H](NC(=O)[C@H](C1CCCC1)N1CC[C@]3(CCN(C(=O)[C@@H]4N[C@@H]4C4CC4)C3)C1)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2 |
2,151,304 | C#CCn1/c(=N/C(=O)c2cc(OC)c(OC)c(OC)c2)sc2cccc(C)c21 |
13,727,425 | CN(C(=O)COc1nnc(Cl)s1)c1ccccc1 |
43,051,997 | Cc1nc(C2CC2)nc2sc(C(=O)N3CCN(Cc4cc(=O)n5ccsc5n4)CC3)c(C)c12 |
155,682,254 | CC(C)c1cc(Nc2ccnc(N3CCC[C@H](N)C3)n2)cc(C(C)C)c1F |
91,755,618 | Cc1cc2cc(Cl)ccc2n1-c1cc(N)cc(C(F)(F)F)c1 |
86,717,647 | C[C@@H](N)C(=O)NC[C@H](Cc1ccccc1)N(C(=O)O)C(C)(C)C |
7,937,271 | C=CCOc1ccc(CNc2ccc(Cl)cc2)cc1 |
140,051,361 | CC(C)(C)OC(=O)NCCC1(CCC2OCCO2)CCc2ccccc21 |
68,055,342 | Cc1c(NCc2ccc(C(C)(C)C)cc2)ncnc1C(=O)N1CCC(N2C3CCC2CC(O)C3)CC1 |
153,363,207 | COc1cc(OCC(=O)NCC2CC2)c2cc(-c3cn4nc(Br)sc4n3)nn2c1 |
170,360,722 | CCn1ccc2c(C(C)CCC(C)c3cc4c(c(C(C)C)c3)CCO4)cc(C(C)C)cc2c1=O |
58,630,186 | COc1ccc(-n2nc(C(F)(F)F)c3c2C(=O)N(c2ccc(-c4ccccc4S(C)(=O)=O)cc2)CC3)c(C(=O)N[C@H]2c3ccccc3C[C@H]2O)c1 |
38,870,696 | COC(=O)C[C@H]1C(=O)NCCN1C(=O)CCc1nc(-c2ccsc2)no1 |
162,179,089 | CCc1nc2c(C)cc(Br)cn2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1.CCc1nc2c(C)cc(Br)cn2c1NC.N#Cc1sc(Cl)nc1-c1ccc(F)cc1 |
161,691,324 | CN1CCN=C1c1ccc(C(=O)Cc2ccc(N3CCOCC3)cc2C(=O)Nc2ccc(Cl)cn2)cc1.[H]/N=C(/c1ccc(C(=O)Cc2ccc(N3CCOCC3)cc2C(=O)Nc2ccc(Cl)cn2)cc1)N1CCCC1.[H]/N=C(/c1ccc(C(=O)Cc2ccc(N3CCOCC3)cc2C(=O)Nc2ccc(Cl)cn2)cc1)N1CCCCC1.[H]/N=C(\C)c1ccc(C(=O)Cc2ccc(N3CCOCC3)cc2C(=O)Nc2ccc(Cl)cn2)cc1 |
87,330,582 | O=C1NC(=S)S/C1=C/c1cc(Br)ccc1OCCc1cccs1 |
140,264,080 | CCCCCCCCO[C@H]1OC[C@@H](O)[C@H](O)[C@H]1OC(=S)Oc1ccccc1 |
88,889,723 | C#CC1(C)CSC(=O)CC1C |
67,784,570 | CCS[C@@H]1O[C@H](CO)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O |
165,059,796 | O=C(Cc1ccc2nc(CC3CCOC3)cn2c1)c1cccc(C(F)F)n1 |
17,585,039 | Cc1c(C)c2c(OCC(=O)NCC(=O)NCC(=O)NCCc3cccs3)cc3c(c2oc1=O)CCC(C)(C)O3 |
92,978,833 | C[C@H](NC(=O)/C=C\c1ccco1)c1nc2ccccc2n1Cc1c(Cl)cccc1Cl |
5,480,854 | CCC(CC)NC(=O)C[C@@H](C(=O)NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1)C(C)(C)C |
147,649,976 | CC1(C)c2ccccc2-c2ccc(-c3nc(-c4ccc5sc6cccc(-c7nc(-c8ccccc8)nc(-c8ccccc8)n7)c6c5c4)c4oc5ccccc5c4n3)cc21 |
20,448,772 | CCSC1(SCC)CCC(N2CCCC2)C(N(C)C(=O)c2ccc(Br)cc2)CC1 |
124,997,191 | CN1CCN(C(=O)C[C@@]2(COc3ccc(F)cc3)CCCN(C(=O)c3ccccc3C(F)(F)F)C2)CC1 |
1,162,424 | COC(=O)c1ccc(S(=O)(=O)N(Cc2cc3cc(C)c(C)cc3[nH]c2=O)C[C@@H]2CCCO2)cc1 |
158,197,352 | CCCCCCCCc1ccc(C(=O)C[C@@H](CCN)C(=O)N(C)[C@@H]2C(=O)C[C@@H](C)C(=O)N[C@H](C(=O)CCC#N)Cc3ccc(OCCN)c(c3)-c3cc2ccc3OCCN)c(C)c1 |
69,648,153 | N[C@@H](CCCOc1ccc(Oc2ccccc2)cc1)C(=O)O |
169,108,589 | O=S(=O)(Oc1ccc(-c2nccnc2Nc2ccc(C(F)(F)F)cc2)cc1)C(F)(F)F |
53,551,859 | CCn1c(CN2CCN(CCO)CC2)nc2cc(F)ccc21 |
118,558,980 | CC1CCC(Cn2c(C3(c4ccccc4)CCC3)nc3nc(C(=O)NN)nc(N[C@H](C)C4CCC4)c32)CC1 |
58,093,293 | C[C@H]1CNCC(=O)N(C)C1 |
57,997,818 | Cc1ccc(-c2cc(C)cc(-c3ccc(C)cc3)c2C)cc1 |
124,871,935 | C/C=C/[C@@H]1OC2=C(C(=O)O[C@]2(C)O)[C@H](O)[C@@H]1O |
70,025,745 | NC(=O)CCc1ccc2c(c1)C(c1cccc(F)c1)Oc1cccc(OC(F)F)c1-2 |
99,834,389 | CCN(CCCN1CCCC1)C(=O)N[C@H]1C[C@H]2CC[C@H]1O2 |
159,914,764 | Cc1cc(Cc2[nH]nc(NCc3ccc(O)cc3)c2C(N)=O)ccc1N1CCN(C)CC1 |
59,516,028 | C=C[C@]1(C)C[C@@H](OC(=O)CSc2cccc(COC(C)=O)c2)[C@]2(C)C(C)CCC3(CCC(=O)C32)[C@@H](C)[C@@H]1O |
65,969,064 | CCCCC(CC)C(=O)NC1CCC(=O)NC1=O |
59,573,542 | Cc1ccc2c(c1)CCc1ccccc1N2c1ccccc1-c1ccccc1 |
134,293,824 | Cn1nc(C(=O)N(CC(=O)NC2=CC(C(=O)O)=CCC2F)Cc2ccccc2)c2c1-c1cc(F)ccc1OC2 |
141,322,813 | c1ccc2c(c1)SCN2CCCCN1CCN(c2noc3ccccc23)CC1 |
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