CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
166,651,368 | C=C/C(F)=C(Br)\C(=C/C)CC(C)(CCCNNC)C(=O)/C(=C/O)C(C)=O |
86,719,425 | CC[C@@H]1C(C(F)(F)F)=NN(c2ccc(OC3CCN(c4cc(OC)ncc4Cl)CC3C)cc2)[C@H]1CC#N |
15,116,193 | CNCC(=O)Nc1c2c(nc3ccccc13)CCCC2 |
126,203,761 | Cc1ccc(-c2c(-c3ccccc3)s/c(=N\C(=O)c3cccc([N+](=O)[O-])c3)n2C)cc1C |
124,773,789 | Cc1ccc2c(c1)C=C[C@@H]1N2[C@H](C(=O)C(C)(C)C)[C@@H](C(=O)c2cccs2)[C@@]12C(=O)Nc1ccccc12 |
141,049,878 | O=c1c(=O)c(=O)c2nc3ccccc3cc2c1=O |
97,176,711 | Cc1ccc(N2CC[C@H](CNC(=O)OC(C)(C)C)C2)nc1 |
91,777,295 | Cc1nc(C2CC(O)C2)cc(N2CC[C@@H](O)C2)n1 |
15,300,631 | CCCCCCCCCC/C=C\CCCl |
51,683,305 | CC(C)(C)[C@H]1CCCC[C@H]1NCc1cccc(C#N)c1 |
170,671,996 | O=C(Nc1ccccc1-c1cccc2c1sc1ccccc12)OCC(CO)(CSc1cccc2c1sc1ccccc12)CSc1cccc2c1sc1ccccc12 |
156,534,738 | N#CN1CCN2CCN(c3cnc(-c4cccc5cn[nH]c45)cn3)C(=O)[C@H]2C1 |
25,497,321 | Cc1ccc(Cl)cc1NC(=O)[C@H](C)Sc1nnc(C2CC2)n1CCC(N)=O |
156,511,577 | Cc1ccc2c3ccc(C)cc3n(-c3c(-c4nc(-c5ccccc5)cc(-c5ccccc5)n4)cc(C#N)cc3-c3nc(-c4ccccc4)cc(-c4ccccc4)n3)c2c1 |
145,418,203 | C=C(OC(C)(C)C)N1CC(C(O)c2cc(F)c(C3c4[nH]c5c(F)cccc5c4CCN3CC(F)(F)CO)c(F)c2)C1.CC |
124,365,697 | CCOC(=O)[C@@]1(C[C@H]2CC(c3ccccc3F)=NO2)CCCN(CC2CC2)C1 |
129,479,153 | CC[C@@H]1OCCC[C@@H]1C(=O)NCc1ncn[nH]1 |
164,835,104 | c1ccc(-c2cc(-c3ccc4ccccc4c3-c3cccc4oc5c6ccccc6c(-c6ccccc6)cc5c34)nc(-c3ccccc3)n2)cc1 |
87,376,126 | CCCCCC(CCCC)(CCCCC)CC(N)CO |
6,998,071 | COc1ccc(S(=O)(=O)N(CCC#N)[C@@H]2CCc3ccccc32)cc1OC |
125,916,208 | C=CCc1cc(/C=C2\C(=O)NC(=S)N(C)C2=O)cc(OC)c1OCc1cccc([N+](=O)[O-])c1 |
16,044,966 | CC(C)CN(NC(=O)c1ccc(CN2CCC2)cc1)c1nc(C#N)ncc1Br |
141,319,746 | CC(C)(C#N)c1ccc(-n2c(=O)oc3cnc4ccc(Br)cc4c32)cc1 |
142,227,728 | CC(C)COC(=O)N/C(=N\[C@@H](CC(C)(C)C)C(=O)NCC#N)N1CCOCC1.CSCc1ccccc1 |
171,357,677 | C=C(F)C(=O)N1CCC(c2nc(OC[C@@H]3CCCN3CCCOCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCc3ccc(-c4scnc4C)cc3)C(C)(C)C)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)C[C@@H]1CC#N |
25,475,714 | CC(C)c1nnc(NC(=O)c2cccc(S(=O)(=O)NCc3ccccc3)c2)s1 |
158,133,780 | CC1(C)O[C@](C)(COP(O)(=S)OP(=O)(O)OP(=O)(O)O)C(C)(C)C1(C)C.[BH3-]P(=O)(OC[C@@]1(C)OC(C)(C)C(C)(C)C1(C)C)OP(=O)(O)OP(=O)(O)O |
21,491,519 | CN(C)CCCn1c(-c2ccc([N+](=O)[O-])cc2)cc2c1CCCCC2 |
140,916,251 | N#Cc1ccc2cc(-n3c4ccccc4c4cccc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)c43)c3ccccc3c2c1 |
24,772,596 | CCN(CC)c1ccc2nc(-c3ccc(OCCCCCC(=O)NO)cc3)oc2c1 |
56,886,066 | CC(=O)N[C@H]1CCN(c2nc(-c3cccnc3)nc3c2cnn3C)C1 |
130,291,858 | CCS(=O)(=O)N1CCC1=O |
169,760,753 | CCNNC(=O)n1ccc2c(N(C)[C@H]3CNCC[C@@H]3CC(=O)CC#N)ncnc21 |
141,536,886 | FC(F)Oc1ccccc1OCc1ccc(COc2ccccc2OC(F)F)cc1 |
153,836,352 | N#CN(O)N=C=O |
69,299,224 | C[C@@H]1CN(C(=O)COc2ccc(Nc3ccccc3)cc2)[C@@H](C)CN1Cc1ccc(F)cc1 |
118,607,486 | C[C@H]1CNCCN1c1ccn[nH]1 |
154,460,831 | c1cc(Nc2cc(C3CCC3)[nH]n2)c[nH]1 |
143,963,446 | N/C=C\N(N)CC1CN(c2cc(F)c(N3C=NN(C=O)CC3)c(F)c2)C(=O)O1 |
137,407,184 | Cn1c(N2CCN(c3ccc(-c4ccc(C(F)(F)[C@](O)(Cn5cnnn5)c5ccc(F)cc5F)nc4)cc3)CC2)nc2ccc(C#N)cc21 |
156,725,281 | CCOC(=O)Cc1ccccc1OCc1coc2c(OC)cc(B3OC(C)(C)C(C)(C)O3)cc12 |
16,451,741 | CCOC(=O)c1c(NC(=O)c2ccc3noc(-c4ccccc4)c3c2)sc2c1CCCC2 |
5,724,661 | CCc1cc2c(cc1/C(C)=N\O)C(C)(C)CCC2(C)C |
139,936,397 | CN(CCC1CCN(CC(=O)N2CCCC(c3ccc(F)cc3)c3ccc(F)cc32)CC1)C(=O)OCc1ccccc1 |
118,105,509 | C=CC(C(=O)O)C(C(=O)O)/C(=C/C)C(=O)O |
20,067,828 | CCCc1ccc(CC(CCN(C)C)c2ccccc2)cc1Cl |
100,301,289 | CCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1 |
164,064,132 | C.CB(O)N1CCNC(CCO)C1.CC(C)(C)OC(=O)N1CCN(C(C)(C)C)CC1C(=O)O.CCN(C(=O)Nc1ccc(Cl)c(F)c1)C(CCO)CNC(=O)C1CN(C(C)(C)C)CCN1C(=O)OC(C)(C)C.CCN(C(=O)Nc1ccc(Cl)c(F)c1)C(CCOC(=O)Oc1ccccc1)CNC(=O)C1CN(C(C)(C)C)CCN1C(=O)OC(C)(C)C.CCN(C(=O)Nc1ccc(Cl)c(F)c1)C(CCOC(=O)Oc1ccccc1)CNC(=O)C1CN(C(C)(C)C)CCN1C(=O)OC(C)(C)C.Nc1ccc(Cl)c(F)c1... |
44,565,213 | N/C(=N\C1CC1)c1ccc2nc(-c3ccc(CCc4ccc(-c5nc6ccc(/C(N)=N/C7CC7)cc6[nH]5)cc4)cc3)[nH]c2c1 |
5,540,418 | C(/C=C/c1ccccc1)=N/N1CCN(c2ccccc2)CC1 |
20,908,792 | CCN(CC)CCNC(=O)c1ccc(-n2c(C)cc3c2CCCC3)cc1 |
158,403,603 | Cc1ccc2c(c1)C(C)(C)/C(=C\C=C1/CCCC(/C=C/C3=[N+](CCCCS(=O)(=O)O)c4ccccc4C3(C)C)=C1Oc1ccc(C[C@H](NC(=O)[C@@H](CC(=O)CNC(=O)C(CCCC(=O)CC[C@H](NC(=O)NCCCC(=O)O)C(=O)O)[N+](C)(C)C)Cc3ccccc3)C(=O)O)cc1)N2CCCCS(=O)(=O)O.O=C=O.O=S(=O)=O |
68,327,910 | CC(C)Cc1cc(C(C)(C)N(C(=O)O)C2CN3CCC2CC3)ccc1F |
11,997,733 | O=C(O)CC(NC(=O)c1ccc(N2CCN(C(=O)Cc3ccccc3)CC2)c(NC(=O)COc2ccccc2)c1)c1cccnc1 |
118,414,425 | COc1cc2c(OC[C@H]3NC(=O)[C@@H](F)[C@H]3C3CC3)nccc2cc1C(N)=O |
143,563,287 | C=C(C)F.CC1CCCCC(C)C1.CCC(C)C(C)C1CCC(C(C)(C)CC)CC1.CCC1CCCC1C |
20,858,474 | COc1ccc(/C=C\c2onc(C)c2S(=O)(=O)N2CCC(C(=O)NC3CCC(C)CC3)CC2)cc1 |
24,766,257 | Cc1ccc([C@H](O)c2ccccc2C)cc1 |
22,149,983 | CC(O)CCCCn1c(=O)[nH]c2nc[nH]c2c1=O |
138,534,121 | CNC(=O)c1cc(C(=O)NCCc2cn[nH]c2)cc2c1OCC2(CO)c1ccccc1 |
154,608,574 | CC(C)c1ccc2c(c1)CCC1[C@](C)(COC=O)CCC[C@]21C |
24,721,094 | OC[C@H]1OC(Oc2cc3c(OC4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)cc3[o+]c2-c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O |
161,110,417 | C.CC1(C)OCC(CCOS(=O)(=O)c2ccc3ccccc3c2)O1.COCCOCCOCCC1COC(C)(C)O1.COCCOCCOCCO |
93,161,364 | CCCN(Cc1cccs1)C[C@H](O)COc1ccccc1C |
97,339,328 | Cc1ccc(N2C[C@@H](C(=O)N[C@H](CO)c3ccc(Cl)c(F)c3)CC2=O)cc1 |
68,201,070 | CO[C@@H]1NCC[C@@H]1O |
8,106,053 | CC(=O)c1ccc(OCc2csc(-c3cccs3)n2)cc1 |
144,805,587 | c1ccc2c(c1)oc1c2ccc2c3c(cnc21)C1CCCCCC3N1 |
92,754,340 | O[C@](/C=C/c1ccc(Cl)cc1)(Cn1ccnc1)c1ccccn1 |
95,094,242 | CC(C)n1c(=O)n(CC(=O)N2c3ccccc3C[C@@H]2C)c2cc(S(=O)(=O)N3CCCC3)ccc21 |
156,441,703 | c1ccc(-c2ccccc2-c2ccc(N(c3ccc(-c4cccc5c4-c4ccccc4C5(c4ccccc4)c4ccccc4)cc3)c3cccc4ccccc34)cc2)cc1 |
142,134,365 | C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(O)CC[C@]4(C)[C@H]3CC[C@]12C |
7,361,986 | C[C@H]1CN(c2ccc([N+](=O)[O-])cc2)CCN1C(=O)c1ccccc1F |
11,989,353 | CCCCCCCC(=O)c1ccsc1 |
158,568,007 | COc1ccnc(C(=O)C[C@@H](C)C(=O)O[C@H](C(C)C)[C@H](C)Oc2ccccc2)c1OCOC(C)=O |
159,867,399 | CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)CC#Cc1ccco1.CC(C)CC#Cc1cccs1.CC(C)CC#Cc1ncco1.CC(C)CC#Cc1nccs1 |
58,512,530 | CC(C)[Si](C(C)C)(C(C)C)n1cc(C2CCN(C(=O)OC(C)(C)C)CC2)c2ccc(Nc3ccc4c5c([nH]c4n3)CCCC5)nc21 |
58,181,171 | O=C1CC(c2ccccc2)=NN1C1CCNCC1 |
162,240,691 | CCO[C@@H](C)C(=O)Cc1c(F)ccc(CC(=O)c2cc(NC(=O)[C@H]3[C@H](c4ccc(F)c(C(F)(F)F)c4)C3(Cl)Cl)ccc2Cl)c1F |
25,754,586 | C[C@@H]1CCCN(C(=O)c2cccc(Cl)c2Cl)C1 |
155,405,643 | Cc1nc(C2CN(CC3CCCC3)CCO2)ccc1-c1cc(Cl)cs1 |
134,252,700 | COCCOC(=O)OCOP(=O)(OCOC(=O)OCCOC)O[C@@]1(CF)O[C@@H](n2ccc(=O)[nH]c2=O)[C@](C)(O)[C@@H]1O |
154,091,257 | CC(C)(Cl)C[N+](=O)[O-] |
143,016,122 | CC1NCC=CC1C1(O)CCN(C)CC1 |
129,308,979 | Fc1c(F)c(F)c(-c2ccc3c(c2)c2cc(-c4c(F)c(F)c(F)c(F)c4F)ccc2n3-c2ccc3sc4ccc(-n5c6ccc(-c7c(F)c(F)c(F)c(F)c7F)cc6c6cc(-c7c(F)c(F)c(F)c(F)c7F)ccc65)cc4c3c2)c(F)c1F |
157,413,133 | CC1Cc2c(c3cc(Cl)ccc3n2CC(C)(O)c2cccnc2)CN1C.Cc1ccc2c(c1)c1c(n2CC(C)(O)c2cccnc2)C(O)CN(C)C1.Cc1ccc2c(c1)c1c(n2CC(C)(O)c2cnccc2Cl)CCN(C)C1.Cc1ccc2c(c1CO)c1c(n2CC(O)c2ccncc2)CCN(C)C1 |
12,004,871 | O=C(Nc1ccc2nc3n(c(=O)c2c1)CCCC3)c1cc([N+](=O)[O-])ccc1F |
23,380,953 | Cc1cccc(C(=O)N2CCC(N3CCC(Cc4ccc(S(=O)(=O)c5cccc(Cl)c5)cn4)CC3)CC2)c1N |
40,173,753 | CN1CC(=O)N(c2cccc(NS(=O)(=O)c3ccc(F)cc3F)c2)C1=O |
92,438,905 | Cc1n[nH]c(C)c1CCC(=O)NCCc1cc2nc(-c3ccncc3)ccn2n1 |
53,749,429 | CC(C)=CCCC(C)=CCCC(C)=CCCC(=O)CP(=O)(O)O |
95,133,986 | Cc1ccc(CNC(=O)N[C@H](C)c2ccc3c(c2)CC(=O)N3)s1 |
139,925,153 | CC(=O)OCCCCCCCCOP(=O)(O)O |
1,262,679 | COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3Cl)C2)[C@@H]1c1coc2ccc(C)cc2c1=O |
100,360,014 | CC(C)CNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1 |
169,884,464 | CC(C)(C)/C=C/[C@@H](NC(=O)c1cccc(-n2ccnc2)c1)C(=O)O |
117,825,342 | Cc1nc(C)n(-c2ccc(Nc3ncc(F)c(-c4cc(C#N)cc(N5CCCCCC5)c4)n3)cc2)n1 |
87,184,240 | CCc1c(CCCCF)/c(=N\C(=O)O)sn1C(C)(C)C |
88,527,609 | C(OCC1CO1)C1CO1.C1CCC2OC2C1 |
21,372,437 | O=C(CN(c1cccc(Br)c1)S(=O)(=O)c1ccccc1)Nc1ccccc1Sc1ccccc1 |
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