CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
57,639,755 | C#CCN1CCN(C2CC(C)C2)CC1 |
121,588,017 | CCOC(=O)c1cccnc1N1CCC=C(C)C1 |
1,797,341 | CCN(CC)c1ccc(/C=C2\NC(=O)N(Cc3ccc(C)cc3)C2=O)cc1 |
167,223,563 | Cc1cnc(-c2ccccc2)c(-c2cc(CNC(/C=C(\N)c3ccc(-c4ccccc4)cc3)c3ccc(-c4ccccc4)cc3)cc(-c3ccccc3)c2)c1 |
53,415,014 | CN(C)C(=O)n1cc(C(=O)c2ccc(CNc3ccncc3[N+](=O)[O-])c(F)c2)c2c(Br)cccc21 |
132,188,172 | CC(O)(CN1CCc2nc(N3CCCCC3)ccc2C1)Cn1cc([N+](=O)[O-])nc1Cl |
159,772,780 | c1ccc(C2=C(c3ccccc3)C(c3ccccc3)=C3C2=C(c2ccccc2)c2cc4c5ccccc5c5ccccc5c4cc23)cc1.c1ccc(C2=C3C(=C(c4ccccc4)c4cc5c6ccccc6c6ccccc6c5cc43)C(c3ccc4ccccc4c3)=C2c2ccc3ccccc3c2)cc1.c1ccc(C2=C3C(=C(c4ccccc4)c4cc5c6ccccc6c6ccccc6c5cc43)C(c3cccc4c3ccc3ccccc34)=C2c2cccc3c2ccc2ccccc23)cc1 |
21,963,663 | Cc1ccc(N2CC3CC2CN3S(=O)(=O)c2ccc(C)cc2)cc1 |
16,589,950 | Cc1cccc(N2CCn3c2nc2c3c(=O)n(CCN3CCCCC3)c(=O)n2C)c1C |
141,586,325 | CC1=C(CCO)C23CC(CCC2CC1)C(C)(C)O3 |
160,004,136 | CC.COc1ccc(C2CC(C(F)(F)F)n3nc(-c4ccc(C(=O)N5CCNCC5)cc4)cc3N2)cc1OC.COc1ccc(C2C[C@@H](C(F)(F)F)n3nc(-c4ccc(C(=O)N5CCNCC5)cc4)cc3N2)cc1OC.COc1ccc([C@@H]2C[C@H](C(F)(F)F)n3nc(-c4ccc(C(=O)N5CCNCC5)cc4)cc3N2)cc1OC.COc1ccc([C@@H]2C[C@H](C(F)(F)F)n3nc(-c4ccc(C(=O)N5CCNCC5)cc4)cc3N2)cc1OC.COc1ccc([C@@H]2C[C@H](C(F)(F)F)n3nc(-c... |
54,094,385 | CCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@@H]32)C1 |
90,416,305 | CC(O)C(C)C(O)CC(F)(F)F.O=P(O)(c1ccccc1)c1ccccc1 |
170,227,975 | CC1CC(Cl)=C(Cl)C=C1c1nc(C(=O)O)cs1 |
132,192,438 | CCN1CCC(C)N(C(=O)Nc2cccc(-c3cnco3)c2)c2nc(-c3cccc(C#N)c3)ccc21 |
10,270,383 | COc1cc(CC(=O)c2ccc3c(c2)C=CC(C)(C)O3)cc(OC)c1OC |
145,047,864 | CNCCN(C)Cc1cn[nH]c1.O=CN(CCC1CCCCC1)Cc1ccc(F)cc1 |
134,526,287 | C=C1C(=O)NCCOCCOc2cc(ccn2)-c2nc(cs2)C(=O)N/C1=C/N(C)CCN1CCN(N)CC1 |
91,653,830 | CCc1nc([C@@H]2CCCN2C(=O)c2ccc(Br)o2)n[nH]1 |
50,783,787 | Cc1ccc(-c2cc(Nc3ccc(C(=O)NC4CC4)cc3)ncn2)cc1 |
67,129,380 | CC(=O)O[C@H]1c2ccc(N[C@@H]3COc4c(Br)cccc43)cc2OC1C |
145,018,060 | C/C(=N\CCS)c1cccc(O)c1.CC.CC |
162,150,067 | C/C=C/C[C@@H](C)[C@@H](OC(C)=O)[C@@H](C(=O)N[C@@H](CC)C(=O)OCCN(C)C(C)=O)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)CC(=O)[C@H](C)CC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](CC(=O)[C@H]([C@H](C)CC#N)N(C)C(=O)[C@@H](C)N(C)C(=O)OCC1c2ccccc2-c2ccccc21)C(C)C |
89,936,509 | CN1CCCC1CCNS(C)(=O)=O |
59,641,153 | CCCNc1nccc(-c2c(-c3ccc(F)cc3)nc3n2C(Cn2ccc4ccc(Br)cc42)CC3)n1 |
146,426,205 | C=C(C(F)(F)F)C(F)(F)N(F)C(F)(F)F |
20,070,636 | NC(O)CCOc1cccc2ccccc12 |
155,350,453 | COc1ccc(Nc2cccc(F)c2)nc1C(=O)NCC(C)(C)C |
12,054,301 | CC(=O)c1ccc(-c2ccccc2)cn1 |
22,409,671 | CN(C)c1cccc2c1c(C1=C(c3c[nH]c4ccccc34)C(=O)NC1=O)cn2CCCN1CCOCC1 |
17,156,156 | COc1cc(CNC(C)C)ccc1OCc1ccccc1C |
139,436,262 | c1ccc2cc3c(cc2c1)c1cccnc1n1c2ccccc2nc31 |
159,881,841 | O=C([O-])CCC(=O)C(=O)[O-].O=C([O-])CCC(=O)C(=O)[O-].O=C([O-])CCC(=O)C(=O)[O-].[Y+3].[Y+3] |
92,373,674 | CCN(CC)c1ccc(NC(=O)[C@H](NS(=O)(=O)c2cccc3nsnc23)c2ccccc2)c(C)c1 |
91,629,381 | O=C(Nc1ccn2nccc2c1)c1cc(-c2cccnc2)on1 |
118,739,741 | O=C(CCO)N1CCOC2(CCCN(C(=O)c3ccco3)C2)C1 |
135,535,327 | COc1cccc(/C=C2\S/C(=N/c3ccc(Cl)cc3Cl)NC2=O)c1OC |
56,878,164 | CN(CCn1ccc2ccccc21)C(=O)c1ccc(Cl)cn1 |
66,684,297 | C=CC[C@@H](N[S@@+]([O-])C(C)(C)C)c1cc(F)ccc1Br |
45,120,078 | O=Cc1cc(O)c(O)c(F)c1F |
164,827,886 | c1ccc(-c2ccc3sc4c(-c5cccc(-c6ccc7oc8c9ccccc9n(-c9ccccc9)c8c7c6)c5)cccc4c3c2)cc1 |
159,178,178 | CC/C=C/CC.CCC(C)c1ccccc1 |
124,159,205 | CC(C)(C)OC(=O)COc1cccc(-c2nc(Nc3ccc(-c4cnn(C5CCCCO5)c4)cc3)c3sccc3n2)c1 |
171,061,709 | Nc1nc2c(-c3c(Cl)cc4c(N5C[C@H]6CC[C@@H](C5)N6)cc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)ccc(F)c2s1 |
40,539,367 | C=C1C[C@H](OC(=O)c2ccc(Cl)cc2)C(C)(C)CC2=C(C)CC[C@H]12 |
57,812,507 | C=CC(O)c1c(Cl)ccc(F)c1Cl |
118,445,377 | Cc1cc(P(=O)(O)O)c(-c2ccc3ccc4cccnc4c3n2)cc1-c1ccc2ccc3cccnc3c2n1 |
18,994,849 | CCCCc1nc(CCc2ccccc2)nn1Cc1ccc(-n2ccc(C(C)C)c2-c2nn[nH]n2)cc1 |
160,870,899 | CC(C)C(=O)COCCCOC1CN(C(C)C)C1.CC(C)NC1CC(Oc2cc(CCC(=O)C(C)C)ccn2)C1.CC(C)NC1CC(Oc2cc(CCC(=O)C(C)C)ccn2)C1.CC(C)NC1CC(Oc2cc(F)cc(CCC(=O)C(C)C)c2)C1.CC(C)NC1CC(Oc2cc(F)cc(CCC(=O)C(C)C)c2)C1.CC(C)NC1CC(Oc2ccc(CC(=O)C(C)C)cc2)C1.CC(C)NC1CC(Oc2ccc(CC(=O)C(C)C)cc2)C1.CC(C)NC1CC(Oc2ccc(CCC(=O)C(C)C)cn2)C1.CC(C)NC1CC(Oc2ccc(CC... |
156,373,917 | O=C(OC1CC1)c1cnc(Cl)nc1NC1CC1 |
118,862,674 | O=C(O)NC(COc1cccc(Cl)c1)C(=O)N1CCC2=NN(CC(F)F)C(=O)C2(Cc2ccccn2)C1 |
58,650,632 | Cc1cccc(NC(=O)[C@@H](CO)NC(=O)OC(C)(C)C)c1 |
67,840,313 | [H]/N=C(\N)N(Nc1ccccc1)c1ncccc1Cc1ccccc1 |
164,716,318 | c1ccc(-c2cccc(-c3c(-c4ccc(-c5ccc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)cc5)cc4)oc4c(-c5ccccc5)nc5ccccc5c34)c2)cc1 |
4,248,697 | c1ccc(-c2ccncn2)nc1 |
139,696,936 | O=C(Nc1ccccc1C(=O)c1ccccc1C(=O)O)c1ccc([N+](=O)[O-])cc1 |
69,608,939 | CCN1CCC(C#N)(NC(=O)[C@H](Cc2c(F)cccc2F)NC(=O)c2ccc(-c3ccccc3Cl)cc2)CC1 |
164,807,941 | c1ccc2cc(-c3ccc(-c4nc5ccccc5nc4-n4c5cccc6c5c5c(cccc54)-c4cccc5cccc-6c45)cc3)ccc2c1 |
58,060,602 | CCC(C)OC(=O)CCCOc1cc(N2CCOCC2)cc(C/N=C/c2cccc(C)c2)n1 |
88,609,993 | C=C(C)C(=O)OC(C)C(F)(CCCCC)CCCCCCCCCC |
137,036,072 | CCOc1ccc2nc(Sc3ccc(/C=C4\S/C(=N/c5ccc(Br)cc5C)NC4=O)o3)sc2c1 |
75,398,436 | Cc1ccc(NC(=O)CCNC(=O)c2cnc(N(C)C)cn2)nc1 |
129,076,147 | CN(c1ccc([N+](=O)[O-])c(Nc2ccc(C#N)cn2)n1)C1CCOCC1 |
97,859,188 | Cc1ccc(C(=O)N[C@@H](c2c(F)cccc2F)C(F)(F)F)c(=O)[nH]1 |
58,614,379 | COC(=O)/C=C/c1ccc2c(c1)CCC2N(CCO)Cc1csc2ccc(Cl)cc12 |
155,111,845 | CC=C(c1ccc(-c2cccc3cccnc23)cc1)N1CCNCC1 |
7,494,368 | COc1cccc([C@@H]2[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@H]3ON2c2ccccc2)c1 |
90,949,908 | CCCc1c(C(C[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C[C@@]2(CC)CO2)C(=O)OC)n(C(=O)OC(C)(C)C)c2ccccc12.CC[C@]1(C[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CC(C(=O)OC)c2c(CCO)c3ccccc3n2C(=O)OC(C)(C)C)CO1 |
1,617,832 | O=C(CCC(=O)c1ccc(Cl)cc1)OCC(=O)c1ccc(Br)cc1 |
67,447,510 | O=S(=O)(Nc1cncc(-c2nn3c(-c4ccncc4)cnc3s2)c1)c1ccc(F)cc1F |
26,516,838 | C[C@@H](c1ccccc1)N(C)C(=O)CN1c2ccccc2CC[C@@H]1C |
97,460,655 | c1cc(COC[C@@H]2CC[C@H]3[C@H](CCN3Cc3ccsc3)O2)ccn1 |
68,623,694 | CN1CCN(c2nc(C(N)c3ccccn3)c3c(-c4ccccc4)csc3n2)CC1 |
140,214,026 | COCCn1c(/C=C/C(=O)O)cc2cc(F)ccc21 |
143,346,251 | C=C.Cc1cc2cc(CN)ccc2o1.[H][H].[H][H] |
331,594 | CCOC(=O)CC1C(=O)N(c2nc(-c3ccc(Br)cc3)cs2)N=C1C |
58,912,915 | CC(C)NC1CCN(C(=O)C(C)C)C1 |
90,110,970 | CCP(CC)C1=CC=CC1P(CC)CC.[CH]1[CH][CH][CH][CH]1.[Ti] |
89,146,438 | CC(C)N(NC(=O)c1ccccc1)C(=O)CCc1ccccc1-c1cccc(N)c1 |
159,316,610 | C.C.C.COc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)[C@@H](C)[C@@H](OC)c2ccc(F)cc2Br)cc1.COc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)[C@@H](C)[C@H](OC)c2ccc(F)cc2Br)cc1.COc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)[C@H](C)[C@@H](OC)c2ccc(F)cc2Br)cc1.COc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)[C@H](C)[C@H](OC)c2ccc(F)cc2Br)cc1 |
87,289,875 | CC(=O)Nc1nc(-c2ccc3c4ccccc4n(S(=O)(=O)c4ccccc4)c3c2)cs1 |
142,112,852 | O=C1CCCCCN1Cc1nc(-c2cnccc2C(F)(F)F)no1 |
166,873,471 | CC(c1nnc(CNC(=O)c2ccccc2C2CCNC2)s1)C1CCN(C(=O)CCc2nc3ccccc3[nH]2)CC1N(C)CCc1ccccc1 |
68,646,869 | CCc1ncccc1S(N)(=O)=O |
162,362,486 | Cn1nccc1C(=O)N[C@H](C(=O)Nc1ccc(-c2cnc(=O)n(C)c2)c(F)c1)C(c1ccccc1)c1ccccc1 |
862,367 | COc1ccc(OCc2nnc(SC)o2)cc1 |
94,939,329 | C[C@@H](CNCc1cc(Cl)ccc1OCc1cccnc1)Cn1ccnc1 |
8,029,190 | CN(C)CCN1C(=O)C(O)=C(C(=O)/C=C/c2ccco2)[C@H]1c1cccnc1 |
22,668,241 | O=c1[nH]c2ccccc2cc1-c1cc2cc(OC3CCCCN3Cc3ccccc3)ccc2[nH]1 |
86,730,695 | COc1ccc2ncc3c(c2n1)CC(CBr)CO3 |
143,593,382 | CC1(I)COc2cnccc2N1 |
118,021,767 | Cn1cc(Br)c2c(c1=O)CCCC2 |
90,365,384 | CC1([Si](C)(C)C)c2cc(N(c3ccccc3)c3ccc4ccccc4c3)ccc2-c2cc3c(cc21)-c1ccc(N(c2ccccc2)c2ccc4ccccc4c2)cc1C3(C)[Si](C)(C)C |
10,813,261 | COc1ccc(C/C(C(=O)c2ccc(OC)cc2)=C(/C(=O)O)c2ccc3c(c2)OCO3)cc1 |
117,861,624 | CC(C)(C)c1n[nH]c2c1COC2 |
146,522,170 | N#CCCc1c(C2CCOCC2)n(-c2ccc(F)cc2)c2cc3cn[nH]c3cc12 |
47,056,172 | CCN(CC(=O)N(C)C)C(=O)c1cc(-c2ccccc2F)nc2onc(C)c12 |
166,087,855 | CC(C)c1ccc(C(/C=N/C2CN(C)C2)=N/N)cc1F |
1,566,332 | CCCOC(=O)[C@H](C)Oc1ccc2c(=O)c(Oc3ccc(CC)cc3)coc2c1 |
161,031,790 | CC12CC3CC(CC(C3)C1)C2.CC1CCC(C2CCCCC2)CC1.CC1CCC2(CC1)CCC(C)(C)CC2.CC1CCC2(CCCC2)CC1.CC1CCC2(CCCCC2)CC1.CCC12CC3CC(CC(C3)C1)C2.C[C@@H]1C2CCC(CC2)C1(C)C |
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