CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
117,906,729 | C=C(C)c1cc(F)cc(OCCOCCOCCF)c1 |
167,265,081 | CNC1(C(=O)N(CC=O)Cc2ccccc2)CCOC1 |
11,058,941 | Cc1c(F)c(Oc2cccc(C#N)c2)nc(Oc2cccc(N3CCOCC3)c2)c1F |
15,958,034 | Clc1ccc(Oc2ccc(-c3cnc4c(-c5nn[nH]n5)cnn4c3C3CCCCC3)cc2)cc1Cl |
93,019,482 | CN(C)c1ccc(NC(=O)Cc2ccc(F)cc2)cc1CN(C[C@H]1CCCO1)C(=O)c1cccs1 |
53,285,525 | Cc1cccc(NC(=O)CCCN(c2cccc(Cl)c2)S(C)(=O)=O)c1 |
124,039,614 | COCc1ncc(C)n1CCNC(=O)c1cc(-c2ccc(C)cc2C)n[nH]1 |
89,277,684 | [B]c1ccc2[nH]cc(-c3nc4c5cc(NCc6c[nH]c7ccc(C)cc67)ccc5c5ccccc5c4[nH]3)c2c1 |
151,116,935 | COc1cccc(C(OC[C@@H](OP(=O)(OCCC#N)N(C(C)C)C(C)C)c2ccc(-n3cnc4c(NC(=O)c5ccccc5)ncnc43)cc2)(c2ccccc2)c2ccccc2)c1OC |
71,995,637 | Cc1cccc(SCc2nc(CS(C)(=O)=O)no2)c1 |
72,903,503 | COCC[C@]1(O)CCN(C(=O)c2cccc(S(N)(=O)=O)c2)C[C@H]1C |
169,960,304 | Cc1cc2nc(C)c(O[C@@H]3CCC(c4ccc(-c5ccc(C(=O)N6CC(N(C)C)C6)nn5)cc4)C3)c(C)n2n1 |
163,248,828 | CC.Cc1nc2c(c(Oc3ccccc3C)n1)CC(C)(C)CC2 |
153,703,082 | CC(=O)OC(C)(C)C(=O)N(C)CCCCOc1ccccc1C(C)N(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1 |
124,169,397 | Cc1cccc(-n2c(C)nc(C(=O)CN3CC4(CCC(F)(F)CC4)OC3=O)c2C)c1 |
90,203,328 | Nc1cccc2c1CC(c1cccc(C(F)(F)F)c1)=NC2=O |
1,391,356 | CCOc1ccc(C(=O)CSc2nnc(-c3ccncc3)n2-c2ccc(C)cc2)cc1 |
70,060,195 | O=C(O)[C@@H]1CC(Sc2ccc3ccccc3c2)CN1 |
54,092,953 | O[C@@H]1c2cc3c(cc2C[C@@H]1NC1CCN(c2cccc4c2OCCC4)CC1)OCO3 |
156,775,065 | CCC(C)(CC)C(Cl)(CC)CC |
125,796,647 | COC(=O)c1ccc(NC(=O)/C(C#N)=C/c2ccc(-c3cc(Cl)ccc3Cl)o2)cc1 |
18,790,651 | CCOC(=O)c1cn2c3c([nH]c(=O)c2n1)-c1cccc(C(C)C(=O)OCC)c1C3 |
53,319,225 | CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(OCc2ncc(C)c(OC(C)C)c2C)cc1)[C@@H](O)CP(=O)(O)O |
141,266,924 | NC(=O)CC[C@H](NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc([N+](=O)[O-])cc2)N1)C(=O)OCc1ccccc1 |
143,749,214 | Cc1cc(N(C)CCCN2C(=O)c3ccccc3C2=O)ccc1N.N#Cc1cc([N+](=O)[O-])cc(C#N)c1N |
163,655,188 | C=NC1=C(C2NCC[C@H]2C)C(O)C(CC)C=C1[N+](=O)[O-] |
143,853,859 | C=O.CC(C)(C)C(=O)c1c[nH]c2ncc(-c3cccc(N4CC5CS(=O)(=O)CC5C4)c3)nc12 |
121,304,223 | CC(=O)C1[C@@H](C)C2(c3cc(-c4ccccc4)ccc3-c3ccc(-c4ccccc4)cc32)[C@@]2(CCc3ccc(F)cc3)c3ccccc3CCN12 |
165,044,318 | c1ccc(-c2ccc(-c3c4ccccc4c(-c4ccc5c(c4)sc4ccccc45)c4ccccc34)cc2)cc1.c1ccc(-c2ccc(-c3c4ccccc4c(-c4ccc5sc6ccccc6c5c4)c4ccccc34)cc2)cc1.c1ccc(-c2ccc(-c3c4ccccc4c(-c4cccc5c4sc4ccccc45)c4ccccc34)cc2)cc1.c1ccc(-c2ccc(-c3c4ccccc4c(-c4cccc5sc6ccccc6c45)c4ccccc34)cc2)cc1.c1ccc2c(-c3c4ccccc4c(-c4ccc5c(c4)sc4ccccc45)c4ccccc34)cccc... |
22,975,338 | CC(C)C1CCc2c(F)ccc(F)c21 |
158,755,176 | NC(N)=NCc1ccc(-c2ccc(CC3CCNCC3)c(S(N)(=O)=O)c2C2=NCN=N2)cc1 |
117,911,785 | COC(=O)c1nn(-c2cccc(Br)c2)c2ccc(C=O)cc12 |
100,085,661 | O=C(N[C@H]1CCc2nccn2C1)[C@H]1CCCN(c2ncccn2)C1 |
90,755,475 | CC.Cc1ncnc2oc(-c3ccccc3)c(Br)c12 |
145,574,666 | C=C.CC.CC.CCC1c2ccccc2N2c3nccnc3N(c3ccccn3)C2C1C |
58,378,818 | COCCNC(CO)c1cccc(CS(=O)(=O)c2ccc(-c3ccc(F)cc3F)cc2)c1 |
127,039,660 | O=C1c2cc(COc3ccccc3)nn2CCCN1c1ccc(F)cc1 |
153,781,001 | Nc1ccc2c(c1)cc(C(=O)O)n2Cc1ccccc1F |
118,709,650 | CN1C(=O)Cc2cc(-c3cc(C(O)(C(F)(F)F)C(F)(F)F)cnc3N3CCN(S(=O)(=O)c4ccc(N)nc4)CC3)ccc21 |
156,331,561 | [H]/N=c1\c(OC)cc(-c2n[nH]c(-c3ccc(N4CC5(CNC5)C4)cn3)c2CC(F)(F)F)cn1N |
90,221,364 | Cc1cc(C)c(Cc2ccc(O)cc2)c(C)c1 |
89,994,832 | CC(C)(/C=C(\C#N)C(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3F)c3c(N)ncnc32)C1)N1CCC(O)CC1 |
170,930,660 | Cc1cc(-c2ccccc2)ncc1CCc1cc(CCc2cnc(-c3ccccc3)cc2C)cc(CCc2cnc(-c3cccc4c3oc3c(C)c(C#N)ccc34)cc2C2CCCC2)c1 |
68,246,227 | CC(C)(C)OC(=O)NCC(=O)NCCCN1CCOCC1 |
143,920,978 | CC(CCOOI)OP(OCCC#N)N(C(C)C)C(C)C.CSc1ccc(N)cc1.NC(=O)c1ccc(N)cc1 |
98,344,488 | COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCc3ccccc3)cc2C)[C@H]1c1cccs1 |
70,707,307 | CN1CCCN(C[C@@H]2CN(C(=O)COc3cccc(F)c3)C[C@@H]2CO)CC1 |
70,948,439 | CN(C)c1cccc2c(S(=O)(=O)NCCOCCS(=O)O)cccc12 |
154,988,844 | Cc1cc(C2(c3ccc(OCCCSCCSCCS)c(C)c3)c3ccccc3-c3ccccc32)ccc1OCCCSCCSCCS |
142,092,191 | CC.Cc1cc(CCC(=O)O)cc(I)c1Oc1cc(S)c(O)c(I)c1 |
1,242,669 | COc1c(S(=O)(=O)NC2CC(C)(C)NC(C)(C)C2)ccc(Cl)c1Cl |
130,374,431 | C=C(C)C(COCc1ccccc1)C(C)(C)C1NN1 |
141,331,732 | CC(C)NC(=O)c1cc(Cl)cc(Cl)c1N |
57,108,411 | CC(=O)NN[C@@H]1c2cc([N+](=O)[O-])ccc2OC(C)(C)[C@H]1O |
144,058,146 | CC(C)(C)OC(=O)CN.[H]/N=C(\C=C(/O)C(N)N)N1CC2CN(c3ccccc3)CC2C1 |
68,273,102 | Cc1cc(Nc2nc(Sc3ccc(NC(=O)c4cnccc4C(F)F)cc3)nn3cccc23)n[nH]1 |
21,504,005 | c1ccc(COc2ccc(Oc3ccccc3)cc2)cc1 |
58,414,440 | CC(C)c1cccc(P(P)PP)c1C(C)C |
69,043,239 | CNC(=O)c1ccc(Cc2n[nH]c(=O)c3c2CCCC3)s1 |
156,596,015 | Cc1nc(C)n2c1C(=O)N(Cc1nn(CCc3ccc(Cl)cc3)c(=O)o1)CN2 |
72,997,276 | CCOc1cc(F)ccc1-c1sc2c(NN=Cc3ccc(OC)c(O)c3)ncnc2c1O |
123,572,460 | CC(C)C1CP(C(C)C)OC(C(C)C)O1 |
44,358,823 | Cc1cccc(-c2cc3ccccc3c(NCc3ccccc3)n2)c1 |
19,909,860 | O=C1CC(c2cccnc2)=NN1c1ccc(O)c(O)c1 |
70,685,849 | CCSSC[C@H](NC(=O)C(=O)O)C(=O)O |
83,290,117 | O=C(COc1ccc(Cl)cc1)NCCc1nc(-c2ccc([N+](=O)[O-])cc2)no1 |
165,060,656 | CC(C)N1CCN(CCNC2CCN(c3ccc(F)c(-c4cc5ccccc5[nH]4)c3)CC2)CC1.CN1CCN(CC2(NC3CCN(c4cccc(-c5cc6ccccc6[nH]5)c4)CC3)CC2)CC1.CNC(=O)c1ccc2[nH]c(-c3cccc(N4CCC(NCCN5CCN(C(C)C)CC5)CC4)c3)cc2c1.N#Cc1ccc2[nH]c(-c3cccc(N4CCC(NCc5ccccc5)CC4)c3)cc2c1 |
59,774,484 | CC(C)(C)c1ncnc2c1sc1ccccc12 |
70,027,437 | CC(=O)NCC(C)CCCCCC1CC(C(=O)O)CC1NC(=O)OC(C)(C)C |
70,814,515 | CS(=O)(=O)c1ccc(C(=O)Nc2nc(NC3CC3)nc(-c3ccccn3)n2)c(Cl)c1 |
163,683,106 | CC1=NNC(O)C(C(F)(F)F)=C1C |
2,683,277 | Cc1cc(C)cc(NC(=O)c2c(F)cccc2Cl)c1 |
53,024,687 | O=C(O)c1cc(NS(=O)(=O)c2ccc(F)c(F)c2)cnc1N1CCCCCC1 |
44,546,887 | Cc1noc(C)c1-c1cnc2nc(Cn3ccc4c(C(=O)c5c(F)cc(F)cc5F)c[nH]c4c3=O)[nH]c2c1 |
5,046,197 | C/C(C/C(C)=N/c1ccccc1O)=N\c1ccccc1O |
140,303,614 | C=C(C)COCC(COc1c2ccccc2c(OCC(COCC(=C)C)OC(=O)CCCCC)c2cc(C)ccc12)OC(=O)CCCCC |
89,534,166 | CC(C)n1cc(-c2cnc3ccc(Cl)nc3c2)cn1 |
89,642,999 | CO[C@H]1[C@H](C2(C)O[C@@H]2CC=C(C)C)[C@]2(CC[C@H]1OC(=O)NCCc1ccc(NC(=O)CCC(C)=O)cc1)CO2 |
92,497,299 | Cc1cccc(CCNC(=O)N[C@@H]2COc3ccccc3C2)c1 |
92,987,938 | C=CCN1CCN(C(=O)[C@@H](CC)Oc2ccc3c(c2)[C@H](c2cccc(C)c2)N(C(=O)C2CC2)CC3)CC1 |
1,538,114 | CCOc1cc([C@@H]2NC(=S)N(C)C(C)=C2C(=O)OC)ccc1OCc1ccccc1 |
139,441,727 | c1ccc(-c2nc(-c3ccc(-c4cccc(-c5c(-c6ccccc6)ccc6ccccc56)c4)cc3)nc(-c3cccc4c3oc3ccccc34)n2)cc1 |
97,276,629 | CCCc1nc(C(=O)N2CCC[C@@H](c3nccn3CCOC)C2)cs1 |
7,723,370 | CN(C(=O)COC(=O)c1cc2ccccc2[nH]1)c1ccccc1 |
143,761,625 | [H]/N=C(/C(O)c1ccc(OC[C@H](O)CC)cc1)[C@H]1COc2cc(CN3CCCC3)ccc2C1 |
9,960,213 | CCN(C(=O)NCc1ccc([N+](=O)[O-])cc1)C1CCN(C[C@H]2CC(NC(CC(C)C)C(=O)O)C[C@@H]2c2ccccc2)CC1 |
155,132,794 | CCOC(=O)[C@H]1CCC(C2CCCCCCCC2)=N1 |
5,962,332 | Cc1cc(/C=C(\C#N)C(=O)NC2CCCCC2)c(C)n1-c1ccc(OCc2ccc(C#N)cc2)cc1 |
129,118,071 | CO[C@H](C)[C@H](NC(=O)OCC1(C)COC1)C(=O)N1[C@H](c2nc3ccc(-c4cc5ccc4CCc4ccc(c(-c6ccc7nc([C@@H]8C[C@@H]9CCCC[C@@H]9N8C(=O)[C@@H](NC(=O)OCC8(C)COC8)[C@@H](C)OC)[nH]c7c6)c4)CC5)cc3[nH]2)C[C@@H]2CCCC[C@@H]21 |
155,485,402 | c1ccc(-n2c3ccccc3c3cc(-c4ccc5c(c4)c4c6ccccc6ccc4n5-c4nc(-c5ccc6c(ccc7oc8ccccc8c76)c5)c5ccccc5n4)ccc32)cc1 |
144,172,881 | CC.Cc1ccc(Cl)cc1CCCCN |
57,876,438 | CC(C)(C)OC(=O)N[C@@H]1CN(C=O)CC[C@@H]1NC(=O)C(=O)Nc1ccc(Cl)s1 |
23,038,555 | CCC(Oc1c(OC)c(OC)c(OC(C)=O)c2cc(OC)ccc12)c1ccc(Cl)cc1Cl |
124,863,880 | Cc1cc(C)c(N2CC[C@H](N3C[C@@H](O)C[C@H]3CO)C2=O)c(C)c1 |
125,548,852 | Cc1ccc(C(=O)N/N=C\[C@@H]2C(=O)NC(=O)N([C@@H]3C[C@H]4CC[C@H]3C4)C2=O)cc1 |
87,682,708 | O=C(O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOP(=O)(O)O |
14,819,595 | CS(=O)(=O)Nc1ccccc1Nc1ncccn1 |
71,783,772 | Cc1ccc2nc(C3CN(C(=O)c4ccccc4Br)C3)[nH]c2c1 |
100,027,796 | FC(F)(F)c1cccc(N2CCN[C@H]3CCC[C@H]32)c1 |
7,596,951 | Cc1ccc(CC(=O)Nc2nc3c(s2)COc2ccccc2-3)c(C)c1 |
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