CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
5,527,775 | O=C(COc1ccccc1[N+](=O)[O-])N/N=C\c1ccc(Br)cc1 |
90,680,706 | CC(=O)/C=C/c1c(B(O)O)sc2ccccc12 |
2,381,314 | CC1(C)C[C@H]2C[C@](C)(CN2C(=O)COC(=O)c2cccnc2Nc2cccc(C(F)(F)F)c2)C1 |
139,734,155 | CCCCc1cc(NC(=O)c2ccccc2O)n2cnc(C#N)c2n1 |
144,951,710 | O=C(O)CSc1n[nH]c(-c2cc(NO)cc(-c3ccc4[nH]c(-c5ccccc5)cc4c3)c2)n1 |
1,368,114 | CCOC(=O)COc1ccc(/C=C2\C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)cc1Br |
9,882,413 | Cc1ccc(Nc2nc(Sc3ccsc3)n[nH]2)cc1 |
90,282,164 | Cc1ccc(CCC2=CC=C3N=C4C(=C3C2)CN2CCC4CC2)cn1 |
2,651,037 | CCCCN(C(=O)COC(=O)c1ccccc1)c1c(N)n(CCC)c(=O)[nH]c1=O |
88,057,177 | CCc1ccc(-c2cccc3[cH-]c(C(C)(C)C)cc23)cc1.CCc1ccc(-c2cccc3[cH-]c(C(C)(C)C)cc23)cc1.Cl.Cl.[CH]C[CH].[Zr+2] |
129,554,361 | O=C([C@@H]1C[C@@H]2CCN(C(=O)C3(F)CCC3)C[C@H]2O1)N1CCCCO1 |
66,658,962 | Nc1ncc2sc(=O)n(C3CC(CO)C(O)C3O)c2n1 |
167,063,975 | FC(F)(F)c1cc(-c2ccc(-c3nc4ccccc4c4c3ccc3nc(-c5ccccc5)c(-c5ccccc5)nc34)cc2)cc(C(F)(F)F)c1 |
126,673,900 | CC1(C)c2ccccc2-c2cc3c4cc(-c5ccc(N(c6ccc(-c7ccccc7)cc6)c6cccc7c6-c6ccccc6C7(C)C)cc5)ccc4n(-c4ccccc4)c3cc21 |
169,179,857 | O=C1CC2(CCN(Cc3nnc(-c4ccc5ccccc5c4)o3)CC2)Oc2cc(Br)ccc21 |
21,441,051 | C/N=C/Nc1ccccc1NC(=S)NC(=O)OC |
66,693,182 | CCC1(Cl)C=C(Cc2ccc(F)c(F)c2)C=CO1 |
124,155,443 | NCc1ccc(C(=O)N[C@H]2CCCCC(=O)Nc3cc(NC(=O)O)ccc3-c3cnc2[nH]3)cc1C1CC1 |
156,100,122 | CCCCC1OCC(C(C)OCC(O)CO)O1 |
25,073,237 | O=C(c1occc1Br)N1CCCC2NCC21 |
164,792,608 | CC(C)(C)c1cnc(N)cc1N |
154,413,215 | C(=Cc1ccc(/C=C/c2ccccc2)cc1)c1ccccc1 |
121,584,070 | NS(=O)(=O)c1ccc(C(=O)NC2(c3ccccc3F)CC2)cc1 |
8,218,043 | C[C@]1(c2ccc([N+](=O)[O-])cc2)NC(=O)N(CCSc2ccc(Cl)cc2)C1=O |
57,936,102 | [C-]#[N+]c1cnn(-c2ccccc2[N+](=O)[O-])c1N |
51,944,713 | CC(=O)Nc1cccc([C@@H](C)NC(=O)Nc2cc(Cl)c(Cl)cc2Cl)c1 |
157,613,594 | Nc1nnc(Br)s1.O=[N+]([O-])c1nnc(Br)s1 |
137,505,059 | CCNc1cc(Cl)cc(C(=O)NCc2c(NC)n(C)c(C)cc2=O)c1C |
68,769,349 | CCC(C#N)c1ccccc1C[Si] |
88,811,525 | CCN(CC)c1cccc(NC(C)=O)c1.CCOc1ccc(S(=O)(=O)O)cc1N |
160,433,732 | CCC1CCc2ccc(Oc3cc4c(cc3/N=N/c3ccc([N+](=O)[O-])cc3)CCC4CC)cc21 |
132,252,868 | C[C@@H]1CCN2C(=O)C3=C(O)C(=O)C(C(=O)NCc4ccc(F)cc4)CN3C[C@@H]2O1 |
100,025,356 | COCC(=O)N[C@H](c1ccc2c(c1)CCO2)C1CC(O)C1 |
135,299,967 | Cc1cc(C)c(C(=O)P(c2ccccc2)c2ccccc2)c(C)c1CN(Cc1c(C)cc(C)c(C(=O)P(c2ccccc2)c2ccccc2)c1C)C(C)C(C)C |
161,061,495 | CCC(C)(C)C(=O)Nc1ncccc1O.CCC(C)(C)C(=O)OC(C)(C)C12CC3CC(CC(C3)C1)C2.CCC(C)(C)C(=O)OC12CC3CC(C1)CC(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)(C3)C2.CCC(C)(C)C(=O)OC1C2CC3C(=O)OC1C3O2.CCC(C)c1ccc(OC(C)(C)CC)cc1.c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1 |
160,870,822 | CCN1/C(=C\C=C\C=C\C2=[N+](CCCCCC(=O)CCCSSCOCCCCCCC(=O)CCC#CC3=CN([C@H]4C[C@H](OCS(C)=S)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O4)N4C=C(N)NC(=O)C34)c3ccc(C)cc3C2(C)C)C(C)(C)c2ccccc21.O=S(=O)=O |
124,619,374 | O=C(C1=CCOCC1)N1CCc2ccccc2[C@@H]1Cc1ccccc1 |
154,239,219 | BrC1=CC=CC1(Br)Br |
161,409,422 | [H]/N=C(\SCC(C)C)N(C)CC |
2,139,769 | CCOC(=O)c1c(NC(=O)/C(C)=C\C(=O)O)sc2c1CCCC2 |
2,426,307 | COC(=O)c1ccc(OCC(=O)N2CCCc3ccccc32)cc1 |
57,606,706 | COC(=O)C1=C(OS(=O)(=O)C(F)(F)F)CC(C)(c2c(F)ccc(F)c2F)CC1 |
17,557,169 | COc1ccccc1-c1noc(CSc2nnc(Cc3cccs3)n2C2CC2)n1 |
155,304,401 | c1ccc(-c2c(N(c3ccc(-c4cccc5c4sc4ccccc45)cc3)c3ccc4c(c3)sc3ccccc34)c3ccccc3c3ccccc23)cc1 |
25,653,162 | COc1cc(C(=O)NNC(=O)CCCOc2ccc(Cl)c(C)c2)cc(OC)c1OC |
59,605,266 | CC(C)CN1CCC(C(C)(C)C(=O)N(C)C)CC1 |
70,018,207 | Cc1cn(C2OC(CO)[C@@H](O)[C@H]2OF)c(=O)nc1N |
140,441,449 | CCS(=O)(=O)c1nc2sccn2c1S(=O)(=O)NC(=O)NC1NC(OC)CC(OC)N1 |
21,942,313 | N#Cc1cc(N)ccc1N1CCC(O)CC1 |
57,565,636 | CCOCCCNC(=O)C1CCCN(c2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2c(F)cccc2Cl)C1 |
67,693,570 | CS(=O)(=O)Nc1ccc(OCCCN2C(=O)c3ccccc3C2=O)cc1 |
14,969,577 | Cc1cc(-c2c(F)ccc(N)c2F)cc(C)n1 |
165,138,554 | CC.CCC(C)c1ccc(C)cc1F |
159,092,007 | CC(=O)N1CC(N(C)C(=O)C2=C(C(C)C)N3C(=N[C@@](C)(c4ccc(Cl)cc4)[C@H]3c3ccc(Cl)cc3)S2)C1.CC(C)C1=C(C(=O)O)SC2=N[C@@](C)(c3ccc(Cl)cc3)[C@@H](c3ccc(Cl)cc3)N21.CNC1CN(C(C)=O)C1 |
125,116,517 | COCCOc1ccc(Cl)c(O)c1 |
56,962,211 | C1CC2(CCN1)CCO2 |
93,298,138 | C[C@@](O)(CN)C1CCCCC1 |
143,687,033 | COC(=O)C1(OC(=O)c2ccc(NC(=O)OC(C)(C)C)cc2)C(c2ccc(OCc3ccccc3)cc2)C1(OC(=O)c1ccc(NC(=O)OC(C)(C)C)cc1)C(=O)OC |
107,727,027 | Cc1cc(OCCCS(=O)(=O)Cl)cc(C)c1Br |
31,865,838 | C[C@@]1(c2ccccc2)NC(=O)N(NC(=O)c2ccsc2)C1=O |
6,295,128 | COc1ccc(CCN2C(=O)/C(=C\c3ccc(OC(=O)c4ccccc4)c(OC)c3)SC2=S)cc1OC |
54,414,449 | COC(=O)[C@H]1CS[C@@H](C(=O)O)N1C(=O)[C@H](C)CSC(C)=O |
30,169,597 | COC(=O)c1ccccc1NC(=O)CN(c1ccc(Br)cc1)S(=O)(=O)c1ccccc1 |
158,370,407 | CC(C)(C)N1CCC[C@@H](Oc2cc(F)c(C(N)=O)cc2C2CC2)C1.CC(C)(C)N1CCC[C@@H](Oc2cc(F)c(C(N)=O)cc2C2CC2)C1.CC(c1cc(Cl)cc(Cl)c1)N1CCN(Cc2cc(F)c(C(N)=O)cc2C2CC2)CC1.CC(c1cc(Cl)cc(Cl)c1)N1CCN(Cc2cc(F)c(C(N)=O)cc2C2CC2)CC1.CS(=O)(=O)NC(=O)c1cc(C2CC2)c(OCC2CN(c3cc(C(F)(F)F)c(Cl)cn3)C2)cc1F.CS(=O)O.CS(=O)O.CS(=O)O.NC(=O)c1cc(C2CC2)c(... |
144,910,916 | CC[S+](CC)OC(C[N+](=O)[O-])c1c(Cl)cc(C)cc1Cl |
6,554,645 | CCOc1ccc(Nc2nc([C@]3(C)C[C@]4(C[C@@H](C)OC4=O)C(=O)O3)cs2)cc1 |
70,955,690 | CC#Cc1ncc(I)s1 |
58,659,821 | CCN1C(=O)C(=C2SC=C(C)S2)C(=O)N(CC)C1=S |
159,336,941 | CCCCCC(O)C=CC1CCCC(=O)N1C/C=C\CCCC(=O)OC |
170,389,654 | COCC(C=O)(COC1CC1)NC(=O)OC(C)(C)C |
1,524,537 | COc1ccc(C(O)=C2C(=O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccccc2OC)cc1Cl |
10,066,780 | C=CC(C)(C)C(=O)Nc1ccccc1C(=O)/C=C1\NC(=O)[C@H](C)NC1=O |
8,140,919 | Cc1ccc(CN(C)C(=O)c2cccc3c(=O)c(C)c(-c4ccccc4)oc23)o1 |
137,285,754 | [H]/N=C(\C=C/NC)N1C(=O)C(C)(C)c2ccc(-c3cnc(C)nc3)cc21 |
169,297,478 | Cc1ccc(-c2[c-]cc(-c3ccccc3-c3cc(CCc4c[c-]c(-c5ccccn5)cc4)cc(CCc4c[c-]c(-c5ccccn5)cc4)c3)c(-c3ccc(C#N)cc3C)c2)nc1.[Ir+3] |
131,964,868 | CCN1CCC[C@@]12C(=O)Nc1ccc(-c3ncnc4c3nc(-c3cnc(C)nc3)n4C)cc12 |
135,245,716 | C=C/C(=N/C=C/C#Cc1ccn(CC(F)(F)F)c1)C(F)C(O)(CN(N)/C=N\N)C1=C(F)C=C(F)CC1 |
145,840,072 | Cc1cccc(C)c1-n1cnc(-c2[c-]c(N(c3[c-]c(-c4cn(-c5c(C)cccc5C)cn4)ccc3)c3ccccc3)ccc2)c1.[Pt+2] |
165,111,372 | N#CC(C#N)=NC1=Cc2sc3c(sc4cc(N=C(C#N)C#N)sc43)c2C12CCCCC2.O=C1C(=CC2=Cc3sc4c(sc5cc(C=C6C(=O)c7cc8cc(F)c(F)cc8cc7C6=O)sc54)c3C23CCCCC3)C(=O)c2cc3cc(F)c(F)cc3cc21.O=C1C(=CC2=Cc3sc4c(sc5cc(C=C6C(=O)c7cc8cc9ccccc9cc8cc7C6=O)sc54)c3C23CCCCC3)C(=O)c2cc3cc4ccccc4cc3cc21.O=C1C(=NC2=Cc3sc4c(sc5cc(N=C6C(=O)C7CC8CCCCC8CC7C6=O)sc54... |
41,026,789 | COc1cccc(N2C(SCc3c(Cl)cccc3Cl)=N[C@@H]3CS(=O)(=O)C[C@@H]32)c1 |
144,521,914 | C/N=C(\C)NOC=O.CC |
24,748,020 | COc1ccccc1C(=O)Nc1ccc2nc3n(c(=O)c2c1)CCCC3 |
5,312,524 | CCCC/C=C\CC/C=C\CCCCCCCCCC(=O)O |
141,622,626 | [N-]=[N+]=NCC(CCc1c[nH]c2ccc(F)cc12)N=[N+]=[N-] |
7,124,042 | Cc1ccc2oc(C(=O)N[C@H]3CCS(=O)(=O)C3)c(C)c2c1 |
51,034,101 | NC(=O)c1nnc(NC2CCOC2)c2cc(-c3ccc(Br)cc3)sc12 |
92,159,038 | CC(C)(C)[C@H]1O[C@@]1(C)CO |
10,073,395 | [H]/N=C(\N)c1ccc(CNC(=O)[C@@H]2CC[C@H]3CN(S(=O)(=O)Cc4ccccc4)CC(=O)N32)cc1 |
59,790,663 | Fc1cc(OCOc2ccc(OCOCC3CO3)cc2)ccc1-c1ccc(OCOCC2CO2)cc1 |
88,156,882 | CCCCCC(=O)C(C)(C)S.O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F |
21,184,020 | CCOC(=O)C1CCN(C2N=CC3=CC=CN(NCc4ccc5c(c4)OCO5)C3=N2)CC1 |
89,206,764 | C=C(CC)[C@H]1NC(=O)C[C@@H](C2C=CC=C(Br)C2)[C@]12C(=O)Nc1cc(Cl)ccc12 |
69,769,013 | CCCC[C@@H]([C@@H](O)C(=O)NCc1ccno1)N(C(=O)O)C(C)(C)C |
59,304,412 | CN(C)S(=O)(=O)c1ccc(N)cc1O |
70,343,953 | N/C(=N\Cc1ccccc1)c1ccc(-c2nc3c(s2)NCCCC3)cc1 |
156,266,956 | CC(C)c1ccccc1-c1nc2c(cc1Cl)c(N1C[C@@H](C)N(C(=O)O)C[C@@H]1C)nc(=O)n2-c1c(N(C)C)ccnc1C(C)C |
164,003,471 | [H]/N=C/C1(NC(=O)C(O)c2c(Cl)c(C(=O)Nc3cc(F)c(F)c(F)c3)c3n2CCC3)CCC(CC(=O)O)CC1 |
118,119,144 | CO/N=C\[C@@H](F)[C@H](OC(=O)c1ccc(-c2ccccc2)cc1)[C@H](O)COC(=O)c1ccc(-c2ccccc2)cc1 |
146,241,715 | CN(Cc1cc(O)cc(-c2cc(Cl)cc(Cl)c2)c1)C(=O)O |
118,051,032 | CCOC(=O)C(C)(C[C@H]1CN(c2ccc(Br)cc2)C(=O)O1)S(C)(=O)=O |
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