CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
134,398,558 | N/C(=C\C=N\c1ccc(C(=O)O)c(Cl)n1)OC1CC1 |
88,217,516 | C[Si](C)OCCN(C(C)(C)C)C(C)(C)C |
130,226,670 | O=c1nc(OCc2ccc(F)c(F)c2)cc2n1CC1(CCOCC1)N2 |
125,453,818 | CC(C)(C)c1noc(C[C@]2(O)C[C@H]3CC[C@H]2C3)n1 |
125,422,375 | COc1cc(F)cc(CNC2=NCCCCN2)c1 |
87,768,430 | COc1cc2c(Nc3ncc(CC(=O)Nc4cccc(F)c4)s3)ncnc2cc1OCCCN(CCOP(=O)(OC(C)(C)C)OC(C)(C)C)C1CC1 |
170,212,357 | O=C1C2=C(CCN(Cc3ccccc3)C2)N2CCN=C2N1CC1CNC1 |
169,771,174 | CCCCC1CNc2cc(SC)c(O/C=C(\F)C(=O)O)cc2S(O)(O)N1C |
71,147,776 | COc1cc2ncn(-c3cc(OC(C)c4cccc(OCCN)c4Cl)c(C(N)=O)s3)c2cc1OC |
71,228,169 | CCN1/C(=C\C(C)(C)/C=C/C(C)(C)C2=Nc3ccc4ccccc4c3C2(C)C)C(C)(C)c2c1ccc1ccccc21 |
155,358,624 | O=c1c2ccccc2[nH]c(=S)n1CCN1CCC(C(O)c2ccc(P)cc2)CC1 |
23,588,855 | CCCC(=O)COC(=O)C(C)C |
68,119,087 | CCCOCC(=O)Nc1ccc(OC(=O)NC)cc1C(C)(C)C |
22,377,069 | C=CC(=O)O.CCCCC(CC)C(=O)O |
42,345,564 | COc1cccc(CN2C[C@@H](C(=O)NCCc3nccs3)CCC2=O)c1 |
88,453,716 | O=C=C1N=c2cnc3ccccc3c2=N1 |
168,241,972 | Cc1cc2cccnc2c(=O)o1 |
167,247,381 | CC(C)C[C@@H](O)C1CCC(CC(C)(C)C[C@H](O)C2CCCC2)C1 |
54,229,088 | C=C(C)C(C(=O)OCc1ccc([N+](=O)[O-])cc1)N1C(=O)C(NC(=O)COc2ccccc2)C1SN1C(=O)c2ccccc2C1=O |
146,432,504 | Cc1cc(C(=O)Nc2ccc(Oc3ccnc4[nH]nc(N[C@@H](C)CO)c34)c(F)c2)c(=O)n(-c2ccc(F)cc2)c1 |
160,118,791 | CN(CCCC1=C(/C=C/c2cc(-c3ccccc3)[o+]c3cc(N(C)C)ccc23)CCC/C1=C\C=C1/C=C(c2ccccc2)Oc2cc(N(C)C)ccc21)C(=O)O.[CH3-].[Y] |
67,515,915 | Cc1csc([C@H]2CCCN2C(=O)c2ncccc2N(C)C)n1 |
86,769,414 | COCC(=O)NC[C@H]1OC[C@@H](NCc2cnc[nH]2)[C@@H]1O |
68,909,228 | O=C(NC[C@H]1CN(c2ccc([N+]3(C(=O)CO)CCNCC3)c(F)c2)C(=O)O1)c1ccoc1 |
125,123,875 | COc1cc([C@@H](c2n(Cc3ccccc3)c(C)c(C)[n+]2[O-])C2C(=O)OC(C)(C)OC2=O)cc(OC)c1OC |
141,888,752 | CC.CC(C)=C/C(=C\C(C)P)c1ccccc1 |
54,679,443 | NC(=O)c1ccccc1NC(=O)c1c(O)c2c([nH]c1=O)CCCC2 |
153,981,139 | COC(C(=O)c1ccccc1O)c1ccccc1 |
40,735,706 | Cc1ccc(C(=O)COC(=O)[C@H](CCCCN2C(=O)[C@H]3[C@@H]4CC[C@@H](C4)[C@@H]3C2=O)N2C(=O)[C@@H]3[C@@H]4CC[C@@H](C4)[C@@H]3C2=O)cc1C |
68,786,063 | CN.O=C(Oc1ccc(-c2nc3ccnc(-c4n[nH]c(-c5cncs5)n4)c3cc2-c2ccccc2)cc1)C(F)(F)F |
166,998,911 | CC(C)C1CCN(C)CC1CC(C)C1CCNCC1 |
25,353,076 | O=C(C1CC1)N1CCN(C(=O)[C@H]2Cc3ccccc3S2)CC1 |
51,856,379 | Cc1ccc(NC(=O)N2CCC[C@@H]2c2cccc(F)c2)c(Cl)c1 |
8,126,637 | Cc1nn(C)c(C)c1NC(=O)[C@H](C)N(C)CCOc1ccc(Cl)cc1 |
67,343,059 | O=C(Nc1cccnc1N1CCC(CCN2CCCCC2)CC1)c1ccc(F)c(C(F)(F)F)c1 |
92,336,609 | CC[C@H]1CCCCN1C(=O)Cn1c(=O)n(CC2CCC(C(=O)NC)CC2)c(=O)c2sccc21 |
125,076,829 | CCOc1ccccc1N(CC(=O)N(Cc1ccc(Cl)c(Cl)c1)[C@H](Cc1ccccc1)C(=O)NC(C)C)S(=O)(=O)c1ccc(C)cc1 |
87,555,612 | CCCCCCC(C(C)=O)(C(=O)O)C(OCC)(C(=O)O)C(CC)(CC)C(=O)O |
10,288,567 | COc1ccc(-n2c(C(C)N(C)S(=O)(=O)c3ccc(C)cc3)nc3ccccc3c2=O)cc1 |
159,200,352 | CCCC(C)N1CCC(N(Cc2ccc3c(c2)OCO3)C(=O)Nc2cc(F)cc(C(F)(F)F)c2)CC1.CCCC(C)N1CCC(N(Cc2ccccc2)C(=O)Nc2ccc(C)cc2)CC1.CCCC(C)N1CCC(N(Cc2ccccc2)C(=O)Nc2ccc(Cl)c(F)c2)CC1.CCCC(C)N1CCC(N(Cc2ccccc2)C(=O)Nc2ccc3c(c2)OC(F)(F)O3)CC1 |
14,804,629 | Cc1ccc2oc(-c3ccc(OCc4ccccc4)cc3)c(O)c(=O)c2c1 |
146,482,355 | C/N=C(\N)NCCCC[C@H](NC(=O)CNC(N)=O)C(C)=O |
67,144,380 | Cc1ccc(CN2CCN(c3c(C)n(Cc4c(F)cccc4F)c(=O)n(CC(N)c4ccccc4)c3=O)CC2)cc1C |
140,157,676 | C[C@@H]1CCCN1CCCOc1ccc2c(ccn2C2CCNCC2)c1 |
118,675,866 | CCN(CC)Cc1cc(Nc2ccc(CN(C(=O)/C=C/c3ccc(C(F)(F)F)cc3)C3CCN(C)CC3)cc2)ccc1O |
99,744,082 | COc1ccc([C@@H]2Cn3nnc(-c4nc(-c5ccc(F)c(F)c5)no4)c3CO2)cc1 |
23,077,540 | COC(=O)c1occ(-c2nccs2)c(=O)c1OCc1ccccc1 |
74,245,759 | CN(C)[C@H]1CN(Cc2cnc(-c3ccc(Cl)cc3)nc2)C[C@@H]1O |
142,018,933 | CN(N)c1ccc(C2c3cc4c(cc3OC(C)(O)C2C=O)OCO4)cc1 |
169,110,417 | CNC(=O)c1ccc(N2CCN(C(C)c3ccc(/C=C(/C)C=O)c(NC)c3F)CC2)c(F)n1 |
72,015,846 | CC(C)(C)C(=O)Nc1ccccc1C(=O)NCCCCn1ccnc1 |
21,721,320 | CCCCCN(CCC)C(C)=O |
1,463,382 | O=C(c1cccs1)N1CCN(c2ncnc3c2cnn3-c2ccccc2)CC1 |
95,569,791 | CC(C)CCN1CCC[C@H]1c1cnn(C)c1 |
93,070,169 | Cc1noc(C)c1[C@H]1CCCN1C(=O)c1ccc(F)cc1 |
121,552,890 | Cc1nn(C)c2c(=O)[nH]ncc12 |
97,877,701 | COc1ccc([C@H](O)[C@@H](C)N[C@@H]2CCCSC2)cc1 |
20,995,677 | CCN(CC)c1ccc(NS(=O)(=O)c2c(C)cc(N3C(=O)CCS3(=O)=O)cc2C)cc1 |
156,671,102 | CC(C)(C)Cc1cc(-c2ccccc2)ncc1[Ge](C)(C)C.Cc1ccc2c(ccc3nc(-c4cccc5c4oc4ncccc45)n(C)c32)n1.[Ir] |
10,164,365 | CN(C)/C=N/C(=O)Oc1ccc2c(-c3ccc(F)cc3)nc(N(C(N)=O)c3c(F)cccc3F)cc2c1 |
124,706,640 | C[C@@H]1CCCC[C@@]12OC[C@@H](CO)O2 |
46,871,184 | O=C1N(CC2CC2)c2ccc(S(=O)(=O)c3ccc(F)cc3F)cc2C12OCCCO2 |
137,376,407 | C=CC(=O)Nc1ccc(-c2ccc3ncnc(Nc4ccc(Oc5cc6nncn6cn5)c(C)c4)c3c2)cn1 |
88,613,016 | CCCCOc1c2n(c(C=O)cc1=O)NCN(CCOC)C2=O |
7,058,996 | Cc1ccc(N[C@H]2SC(=O)NC2=O)cc1 |
2,057,509 | O=C(NCCCCc1ccccc1)c1cccc(Br)c1 |
125,550,419 | CCCCCCCCOc1c(Cl)cc(C=C2C(=O)N(c3ccccc3)C(=O)N(c3ccccc3)C2=O)cc1OC |
161,431,704 | Cc1ccc(-c2ccc(-c3c4ccccc4c(-c4cccc5ccccc45)c4ccccc34)c3c2oc2ccccc23)cc1.c1ccc2c(-c3c4ccccc4c(-c4ccc(-c5cccc6c5sc5ccccc56)c5oc6ccccc6c45)c4ccccc34)cccc2c1.c1cncc(-c2ccc(-c3c4ccccc4c(-c4cccc5ccccc45)c4ccccc34)c3c2oc2ccccc23)c1 |
190,396 | CCNc1nc(Cl)nc(NCc2ccccc2)n1 |
88,266,361 | CN/C(=C\O)C(=O)c1ccccc1 |
163,845,618 | O=C(O)NC[C@@H]1CC=C[C@@H]2CNC[C@@H]12 |
118,460,786 | COC(=O)N[C@@H]1CCCC/C=C\[C@H]1N |
137,481,424 | C/C=C/[C@@H]1O[C@H]([C@@H](N)/C=C/C=C(\C)C[C@@H](C)/C=C(C)\C=C\[C@H](O)CC(N)CC(=O)O)C[C@@H](O)[C@@H]1C |
164,989,243 | c1ccc(-c2nc(-c3ccc4c(ccc5ccc6ccccc6c54)c3)nc(-c3cccc4oc5ccccc5c34)n2)cc1.c1ccc(-c2nc(-c3ccc4c(ccc5ccc6ccccc6c54)c3)nc(-c3cccc4sc5ccccc5c34)n2)cc1.c1ccc(-c2nc(-c3cccc4c3ccc3ccc5ccccc5c34)nc(-c3cccc4oc5ccccc5c34)n2)cc1 |
170,264,265 | C=C1C=C(C)c2nc(N(C)c3ccc(N4CCN(C)CC4)cn3)ncc2N1C(CC)CC |
166,587,131 | COC1[C@@H](Sc2cc(Br)ccc2Cl)OC2COC(c3ccccc3)O[C@@H]2[C@@H]1n1cc(-c2nccs2)nn1 |
52,177,071 | O=C(N[C@@H]1CCSC1=O)c1nc(-c2cnccn2)no1 |
164,870,053 | C=CC=O.COc1cc2ncnc(Nc3ccc(Oc4ccnc(N5CCC(C)(O)C5)c4)cc3F)c2cc1NC1CCN(C)CC1 |
90,156,144 | Cc1c(O[C@H]2CN(C(=O)OC(C)(C)C)C[C@H]2F)nn(-c2ccccc2)c1N |
57,473,966 | Cc1cc(C)c(S(=O)(=O)NC(CN2CCCc3ccc(C(F)(F)F)cc32)C(F)(F)F)c(C)c1 |
166,653,950 | CC[C@H]1CN(C[C@@H](Oc2cc(=O)[nH]c(=O)[nH]2)c2ccnc3ccccc23)CCC1C |
4,902,563 | O=C(CCn1cnc2ccccc2c1=O)N1CCN(c2cccc(Cl)c2)CC1 |
145,353,691 | C=C/C=C(\C=C/C)c1ccc(-c2c3ccccc3c(-c3ccc4c5c(c6ccccc6c4c3)-c3ccc4c(c3C53C5=C(CCC=C5)c5ccccc53)C=CCC4)c3ccccc23)cc1C(C)(C)C.CC |
164,555,285 | COc1cc(C(=O)N2CCC[C@@H](N)C2)cc2nc(-c3cc4ccc([C@@H](C)NC(=O)OCC(C)(C)C)nc4n3CC3CC3)c(C)n12 |
161,829,345 | CC(C)(C)C(=O)C1CC(Oc2ccc(Cl)cn2)CN1C(C)(C)C.CC(C)(C)C(=O)C1CC(Oc2ccc3ccccc3c2)CN1C(C)(C)C.CC(C)(C)C(=O)C1CC(Oc2cccc3ccccc23)CN1C(C)(C)C.CC(C)(C)C(=O)C1CC(Oc2ccccc2)CN1C(C)(C)C.CC(C)(C)C(=O)C1CC(Oc2ncnc3ccccc23)CN1C(C)(C)C.CC(C)(C)C(=O)C1CCC(C2CCCCC2)N1C(C)(C)C.CC(C)(C)C(=O)C1CCC(c2ccccc2)N1C(C)(C)C.CC1CCC(C(=O)C(C)(C)C... |
117,818,479 | CCOC(=O)OCCCc1ccccc1C1CCCC1 |
88,344,695 | C[Si](C)OC12CC3CC(CC(C3)/C1=C1/c3ccccc3-c3ccc(C(C)(C)C)cc31)C2 |
140,033,925 | CC(C)(C)Nc1c(F)cc(F)cc1P(c1ccccc1)c1ccccc1 |
1,143,585 | O=C(Nc1ncc(Cc2ccc(Cl)cc2Cl)s1)[C@H]1CCCO1 |
18,070,101 | CCCCN(CC)C(=O)c1ccc(N)c(C)c1 |
103,731 | CC(O)c1c(Cl)cccc1Cl |
69,235,851 | Ic1ccc(Nc2cccc(-c3ccccn3)n2)nc1 |
100,367,025 | CC[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)CN(c1ccc(Cl)cc1C)S(=O)(=O)c1ccc(C)cc1 |
86,704,271 | COc1cc(Cl)ccc1CC1(O)CCNCC1 |
21,904,978 | [H]/N=C(\N)c1ccc(CNC(=O)C(OC)c2ccc(OC)cc2F)cc1 |
126,585,984 | CC(=O)C1=C(O)[C@@]2(C)C(=O)C3=C(O)c4c(O)cc(CN5CCc6ccccc6C5)c(Cl)c4C[C@H]3C[C@H]2[C@H](N(C)C)C1=O |
125,044,216 | COc1ccc(OC)c(N([C@H](C)C(=O)N[C@H](CC(C)C)c2ccccc2)S(C)(=O)=O)c1 |
166,676,142 | C=C1CC2CCCC34CC5OC6C(OC7CCC(CC(=O)OC8CC9OC%10CC%11(CC%12OC%13(CCC%12O%11)CC(C)CC(CC%11OC(C(O)CO)CC%11OC)O%13)OC%10CC9OC8CC8OC(CCC1O2)CC(C)C8=C)OC7C6O3)C5O4 |
42,458,875 | COc1ccccc1CC(=O)Nc1cnn(CC(=O)NCC2(c3ccccc3)CCCC2)c1 |
46,496,972 | COc1ccc(NC(=O)/C(=C\c2cccc([N+](=O)[O-])c2)NC(=O)c2ccc(OC)cc2Cl)cc1 |
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