smiles stringlengths 13 37 | canonsmiles stringlengths 12 39 | isSmilesEqual bool 2
classes | generic_scaffold stringlengths 12 31 | scaffold stringlengths 0 37 | rdkit_WT float64 146 259 | rdkit_MR float64 29.7 65.2 | rdkit_LogP float64 -3.99 5.42 | rdkit_HA float64 0 7 | rdkit_HD float64 0 5 | rdkit_NumAtoms float64 10 35 | rdkit_TPSA float64 0 158 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CN(C(=O)C(C)=O)S(=O)(=O)C(N)=N | CC(=O)C(=O)N(C)S(=O)(=O)C(=N)N | false | CC(C)C(C)C(C)C(C)(C)C(C)C | 207.211 | 44.2849 | -1.74293 | 5 | 2 | 22 | 121.39 | |
CCC1N2C=NCS(=O)(=O)C12CO | CCC1N2C=NCS(=O)(=O)C12CO | true | CCC1C2CCCC(C)(C)C12CC | O=S1(=O)CN=CN2CC21 | 204.251 | 48.0136 | -0.8166 | 5 | 1 | 25 | 69.74 |
CC1=COC=CS(=O)(=O)CC2OC12 | CC1=COC=CS(=O)(=O)CC2OC12 | true | CC1CCCCC(C)(C)CC2CC12 | O=S1(=O)C=COC=CC2OC2C1 | 202.231 | 46.4298 | 0.5738 | 4 | 0 | 23 | 55.9 |
CCOC1=C2C=CSN2C(O1)=NN | CCOc1oc(=NN)n2sccc12 | false | CCCC1CC(CC)C2CCCC12 | N=c1occ2ccsn12 | 199.235 | 48.4594 | 0.7669 | 6 | 1 | 22 | 65.16 |
CC1(CNC1C=O)NC(=S)NC=N | CC1(NC(=S)NC=N)CNC1C=O | false | CCCC(C)CC1(C)CCC1CC | C1CNC1 | 200.267 | 53.9128 | -1.01303 | 4 | 4 | 25 | 77.01 |
COCC(C=O)C1=NSC=C1C#N | COCC(C=O)c1nscc1C#N | false | CCCC(CC)C1CCCC1CC | c1cnsc1 | 196.231 | 47.51 | 0.94368 | 5 | 0 | 21 | 62.98 |
CN1CC2CC2(N)CCNNC1=S | CN1CC2CC2(N)CCNNC1=S | true | CC1CCCCC2(C)CC2CC1C | S=C1NCC2CC2CCNN1 | 200.311 | 56.0088 | -0.5816 | 3 | 3 | 29 | 53.32 |
C1NC2CC1CCNC1=C2N=NS1 | C1CC2CNC(C2)c2nnsc2N1 | false | C1CC2CCC(C2)C2CCCC2C1 | C1CC2CNC(C2)c2nnsc2N1 | 196.279 | 51.8664 | 1.0043 | 5 | 2 | 25 | 49.84 |
CON=C1NC(=S)NC(=C)CC=C1 | C=C1CC=CC(=NOC)NC(=S)N1 | false | CCCC1CCCC(C)CC(C)C1 | C=C1CC=CC(=N)NC(=S)N1 | 197.263 | 56.2104 | 0.884 | 3 | 2 | 24 | 45.65 |
NN=C1C2COC1(CO)S(=O)(=O)N2 | NN=C1C2COC1(CO)S(=O)(=O)N2 | true | CCC1C2CCC1(CC)C(C)(C)C2 | N=C1C2COC1S(=O)(=O)N2 | 207.211 | 43.2347 | -2.6785 | 6 | 3 | 22 | 114.01 |
CS(=O)(=O)C1OC1CCCC(O)=O | CS(=O)(=O)C1OC1CCCC(=O)O | false | CC(C)CCCC1CC1C(C)(C)C | C1CO1 | 208.235 | 44.9916 | 0.0108 | 4 | 1 | 25 | 83.97 |
CC1NS(=O)(=O)C(=C)CC(=O)C1O | C=C1CC(=O)C(O)C(C)NS1(=O)=O | false | CC1CC(C)C(C)(C)CC(C)C1C | C=C1CC(=O)CCNS1(=O)=O | 205.235 | 46.2883 | -0.8583 | 4 | 2 | 24 | 83.47 |
OC1(C2CC2)C(C=O)C2=NSC=C12 | O=CC1c2nscc2C1(O)C1CC1 | false | CCC1C2CCCC2C1(C)C1CC1 | c1snc2c1C(C1CC1)C2 | 195.243 | 47.5398 | 1.0368 | 4 | 1 | 22 | 50.19 |
OC1=CN(C=C1)C1=C(C=C)N=NS1 | C=Cc1nnsc1-n1ccc(O)c1 | false | CCC1CCCC1C1CCC(C)C1 | c1ccn(-c2cnns2)c1 | 193.231 | 50.9918 | 1.6774 | 5 | 1 | 20 | 50.94 |
CCNC(C#C)=C1OC=NS1(=O)=O | C#CC(NCC)=C1OC=NS1(=O)=O | false | CCCC(CC)C1CCCC1(C)C | C=C1OC=NS1(=O)=O | 200.219 | 48.0325 | -0.2135 | 4 | 1 | 21 | 67.76 |
CNC1(C(C)C1C)S(=O)(=O)C(C)O | CNC1(S(=O)(=O)C(C)O)C(C)C1C | false | CCC1(C(C)(C)C(C)C)C(C)C1C | C1CC1 | 207.295 | 50.7193 | -0.059 | 4 | 2 | 30 | 66.4 |
NC(=O)NC12CCC(C1)NS2(=O)=O | NC(=O)NC12CCC(C1)NS2(=O)=O | true | CC(C)CC12CCC(CC1(C)C)C2 | O=S1(=O)NC2CCC1C2 | 205.239 | 45.1446 | -1.1635 | 3 | 3 | 24 | 101.29 |
CC1(C)OCS(=O)(=O)C1(C)CCO | CC1(C)OCS(=O)(=O)C1(C)CCO | true | CCCC1(C)C(C)(C)CCC1(C)C | O=S1(=O)CCOC1 | 208.279 | 49.0586 | 0.3086 | 4 | 1 | 29 | 63.6 |
CC1=NC2=C(CC(=C)CC(=N)N2)S1 | C=C1CC(=N)Nc2nc(C)sc2C1 | false | CC1CC(C)CC2CC(C)CC2C1 | C=C1CC(=N)Nc2ncsc2C1 | 193.275 | 55.6614 | 2.34309 | 3 | 2 | 24 | 48.77 |
CC=CC1=CC(N)C2=C1C(=O)SN2 | CC=CC1=CC(N)c2[nH]sc(=O)c21 | false | CCCC1CC(C)C2CCC(C)C12 | O=c1s[nH]c2c1C=CC2 | 194.259 | 54.6591 | 1.4093 | 3 | 2 | 23 | 58.88 |
CC1CC(NNC(=S)N1)C(O)CN | CC1CC(C(O)CN)NNC(=S)N1 | false | CCC(C)C1CCC(C)CC(C)C1 | S=C1NCCCNN1 | 204.299 | 54.9333 | -1.5645 | 4 | 5 | 29 | 82.34 |
OC1=CSC=C1C1C=CCC1C=C | C=CC1CC=CC1c1cscc1O | false | CCC1CCCC1C1CCCC1C | C1=CC(c2ccsc2)CC1 | 192.283 | 56.1688 | 3.2994 | 2 | 1 | 25 | 20.23 |
CC(=C)C12CC1N(N=C)S(=O)(=O)C2 | C=NN1C2CC2(C(=C)C)CS1(=O)=O | false | CCC1C2CC2(C(C)C)CC1(C)C | O=S1(=O)CC2CC2N1 | 200.263 | 50.8268 | 0.5822 | 3 | 0 | 25 | 49.74 |
OCC=C1CC2CC22CNC(=S)N12 | OCC=C1CC2CC23CNC(=S)N13 | false | CCCC1CC2CC23CCC(C)C13 | C=C1CC2CC23CNC(=S)N13 | 196.275 | 53.0635 | 0.2151 | 2 | 2 | 25 | 35.5 |
ON=C1SC(O)=C2C=CCCCN12 | ON=c1sc(O)c2n1CCCC=C2 | false | CCC1CC(C)C2CCCCCC12 | N=c1scc2n1CCCC=C2 | 198.247 | 49.5913 | 1.3521 | 5 | 2 | 23 | 57.75 |
CCCOC1=C(N)SN=C1OCC | CCCOc1c(OCC)nsc1N | false | CCCCC1C(C)CCC1CCC | c1cnsc1 | 202.279 | 53.4814 | 1.9128 | 5 | 1 | 27 | 57.37 |
NC(CO)C1(NC1S(N)(=O)=O)C#C | C#CC1(C(N)CO)NC1S(N)(=O)=O | false | CCC(C)C1(CC)CC1C(C)(C)C | C1CN1 | 205.239 | 46.6561 | -3.1042 | 5 | 4 | 24 | 128.35 |
CCC(CNC)(C=O)C1=CSN=C1 | CCC(C=O)(CNC)c1cnsc1 | false | CCCC(CC)(CC)C1CCCC1 | c1cnsc1 | 198.291 | 54.0737 | 1.2092 | 4 | 1 | 27 | 41.99 |
NCC(O)C=COC1=CSC=C1Cl | NCC(O)C=COc1cscc1Cl | false | CCC(C)CCCC1CCCC1C | c1ccsc1 | 219.693 | 54.1582 | 1.6136 | 4 | 2 | 23 | 55.48 |
O=S1(=O)C=COCC=C1C=CC#C | C#CC=CC1=CCOC=CS1(=O)=O | false | CCCCC1CCCCCC1(C)C | O=S1(=O)C=CCOC=C1 | 196.227 | 50.0678 | 0.9759 | 3 | 0 | 21 | 43.37 |
C=C1ON2C=CN=C2C2=C1N=CS2 | C=C1On2ccnc2-c2scnc21 | false | CC1CC2CCCC2C2CCCC12 | C=C1On2ccnc2-c2scnc21 | 191.215 | 48.949 | 1.4195 | 5 | 0 | 18 | 39.94 |
CC1=CCC2(COC=C12)NC(N)=S | CC1=CCC2(NC(N)=S)COC=C12 | false | CC(C)CC12CCCC1C(C)CC2 | C1=CC2=COCC2C1 | 196.275 | 55.0611 | 0.8225 | 2 | 2 | 25 | 47.28 |
CCNN=C1SNC2=C1C=C(O)O2 | CCNN=c1s[nH]c2oc(O)cc12 | false | CCCCC1CCC2CC(C)CC12 | N=c1s[nH]c2occc12 | 199.235 | 49.3462 | 0.9532 | 5 | 3 | 22 | 73.55 |
CC=CC1CCC(=C)C1NC(N)=S | C=C1CCC(C=CC)C1NC(N)=S | false | CCCC1CCC(C)C1CC(C)C | C=C1CCCC1 | 196.319 | 60.3871 | 1.7305 | 1 | 2 | 29 | 38.05 |
CC12CCC3C1C3S(=O)(=O)OC=C2 | CC12C=COS(=O)(=O)C3C(CC1)C32 | false | CC1(C)CCCC2(C)CCC3C1C32 | O=S1(=O)OC=CC2CCC3C2C31 | 200.259 | 47.2538 | 1.2748 | 3 | 0 | 25 | 43.37 |
CC1(N)C2NC2S(=O)(=O)NC1C=C | C=CC1NS(=O)(=O)C2NC2C1(C)N | false | CCC1CC(C)(C)C2CC2C1(C)C | O=S1(=O)NCCC2NC21 | 203.267 | 49.3446 | -1.5107 | 4 | 3 | 26 | 94.13 |
CC1C(C=C)C1(C)N=C1SNN=N1 | C=CC1C(C)C1(C)N=c1nn[nH]s1 | false | CCC1C(C)C1(C)CC1CCCC1 | C1CC1N=c1nn[nH]s1 | 196.279 | 51.0787 | 0.9775 | 4 | 1 | 25 | 53.93 |
CNC(C)S(=O)(=O)C(CO)C1CC1 | CNC(C)S(=O)(=O)C(CO)C1CC1 | true | CCC(C)C(C)(C)C(CC)C1CC1 | C1CC1 | 207.295 | 51.0393 | -0.2625 | 4 | 2 | 30 | 66.4 |
CNC(C)(C=C)C1=CN=CS1(=O)=O | C=CC(C)(NC)C1=CN=CS1(=O)=O | false | CCC(C)(CC)C1CCCC1(C)C | O=S1(=O)C=CN=C1 | 200.263 | 53.1565 | 0.4486 | 4 | 1 | 25 | 58.53 |
CN(C)C1=C(C)SC(CC=C)=C1N | C=CCc1sc(C)c(N(C)C)c1N | false | CCCC1CC(C)C(C(C)C)C1C | c1ccsc1 | 196.319 | 61.6964 | 2.43322 | 3 | 1 | 29 | 29.26 |
CC1C2NCCN(C(=S)NN)C12C | CC1C2NCCN(C(=S)NN)C12C | true | CCC(C)C1CCCC2C(C)C12C | C1CNC2CC2N1 | 200.311 | 55.9868 | -0.5832 | 3 | 3 | 29 | 53.32 |
C=C(C#N)C1(CC=O)OCS1(=O)=O | C=C(C#N)C1(CC=O)OCS1(=O)=O | true | CCCC1(C(C)CC)CCC1(C)C | O=S1(=O)COC1 | 201.203 | 43.0368 | -0.24602 | 5 | 0 | 20 | 84.23 |
CCC1=NC(OCC(C)(C)N)=NS1 | CCc1nc(OCC(C)(C)N)ns1 | false | CCC1CCC(CCC(C)(C)C)C1 | c1ncsn1 | 201.295 | 53.0484 | 1.2166 | 5 | 1 | 28 | 61.03 |
CC(CC=O)(C=O)C1=NC(=O)NS1 | CC(C=O)(CC=O)c1nc(=O)[nH]s1 | false | CCCC(C)(CC)C1CCC(C)C1 | O=c1ncs[nH]1 | 200.219 | 46.8317 | -0.123 | 5 | 1 | 21 | 79.89 |
C=CCN=C(C=C)N1SC(=O)N=N1 | C=CCN=C(C=C)n1nnc(=O)s1 | false | CCCCC(CC)C1CCC(C)C1 | O=c1nn[nH]s1 | 196.235 | 52.263 | 0.3184 | 6 | 0 | 21 | 60.14 |
NC=C1OCCN(CCO)S1(=O)=O | NC=C1OCCN(CCO)S1(=O)=O | true | CCCC1CCCC(CC)C1(C)C | C=C1OCCNS1(=O)=O | 208.239 | 45.801 | -1.6017 | 5 | 2 | 25 | 92.86 |
CN1CC2(CNN=CN2C1=S)C=O | CN1CC2(C=O)CNN=CN2C1=S | false | CCC12CCCCC1C(C)C(C)C2 | S=C1NCC2CNN=CN12 | 198.251 | 52.3567 | -0.9971 | 4 | 1 | 23 | 47.94 |
C=CC(N1CC1C=C)C1=NN=NS1 | C=CC1CN1C(C=C)c1nnns1 | false | CCC1CC1C(CC)C1CCCC1 | C1CN1Cc1nnns1 | 194.263 | 51.333 | 1.0304 | 5 | 0 | 23 | 41.68 |
CC1(OC2=C(CC1=O)SN=C2)C=O | CC1(C=O)Oc2cnsc2CC1=O | false | CCC1(C)CC2CCCC2CC1C | O=C1COc2cnsc2C1 | 197.215 | 45.922 | 0.6047 | 5 | 0 | 20 | 56.26 |
CC1=C2OC(=O)C=CCOC(S2)=N1 | Cc1nc2sc1OC(=O)C=CCO2 | false | CC1CCCCC2CC(C)C(C1)C2 | O=C1C=CCOc2ncc(s2)O1 | 197.215 | 47.121 | 1.30552 | 5 | 0 | 20 | 48.42 |
NC1C2CC1C(N)CNC(=S)NC2 | NC1CNC(=S)NCC2CC1C2N | false | CC1CCC(C)C2CC(CC1)C2C | S=C1NCCC2CC(CN1)C2 | 200.311 | 56.1512 | -1.2452 | 3 | 4 | 29 | 76.1 |
NC12CC1NC(=S)NC(=N)C2CO | N=C1NC(=S)NC2CC2(N)C1CO | false | CCC1C(C)CC(C)CC2CC21C | N=C1CC2CC2NC(=S)N1 | 200.267 | 52.4953 | -1.48033 | 4 | 5 | 25 | 94.16 |
COCC(=C)C1CC1NNC(N)=S | C=C(COC)C1CC1NNC(N)=S | false | CCCC(C)C1CC1CCC(C)C | C1CC1 | 201.295 | 55.9678 | -0.0847 | 3 | 3 | 28 | 59.31 |
CN=CN1CC=CC(NC1=S)C#C | C#CC1C=CCN(C=NC)C(=S)N1 | false | CCCC1CCCC(CC)CC1C | S=C1NCC=CCN1 | 193.275 | 58.6167 | 0.3926 | 2 | 1 | 24 | 27.63 |
NS(=O)(=O)C12CCC3NC1C3CO2 | NS(=O)(=O)C12CCC3NC1C3CO2 | true | CC(C)(C)C12CCC3CC1C3CC2 | C1CC2OCC3C1NC23 | 204.251 | 45.2259 | -1.2482 | 4 | 2 | 25 | 81.42 |
N#CC1CCC2CC2C2=C1C=NS2 | N#CC1CCC2CC2c2sncc21 | false | CCC1CCC2CC2C2CCCC12 | c1nsc2c1CCCC1CC21 | 190.271 | 50.55 | 2.64758 | 3 | 0 | 23 | 36.68 |
CCCNC1=NSC(C)=C1CC#N | CCCNc1nsc(C)c1CC#N | false | CCCCC1CCC(C)C1CCC | c1cnsc1 | 195.291 | 54.9487 | 2.3395 | 4 | 1 | 26 | 48.71 |
C=CC1C(C=O)N1CC1=CN=NS1 | C=CC1C(C=O)N1Cc1cnns1 | false | CCC1C(CC)C1CC1CCCC1 | c1nnsc1CN1CC1 | 195.247 | 49.289 | 0.4758 | 5 | 0 | 22 | 45.86 |
CN1C=C(NC1=O)C=CS(N)(=O)=O | Cn1cc(C=CS(N)(=O)=O)[nH]c1=O | false | CC1CC(CCC(C)(C)C)CC1C | O=c1[nH]cc[nH]1 | 203.223 | 48.1749 | -1.0274 | 4 | 2 | 22 | 97.95 |
C1CC(CNCC=C1)C1=CN=NS1 | C1=CCNCC(c2cnns2)CC1 | false | C1CCCC(C2CCCC2)CCC1 | C1=CCNCC(c2cnns2)CC1 | 195.291 | 53.8937 | 1.5613 | 4 | 1 | 26 | 37.81 |
CC(=O)C1=CC2=C(S1)N(O)C(N)=N2 | CC(=O)c1cc2nc(N)n(O)c2s1 | false | CC(C)C1CC2CC(C)C(C)C2C1 | c1nc2ccsc2[nH]1 | 197.219 | 49.2114 | 1.1199 | 6 | 2 | 20 | 81.14 |
CN1N(C=O)C=NC2=C1SC=C2Cl | CN1c2scc(Cl)c2N=CN1C=O | false | CCC1CCC2C(C)CCC2C1C | C1=Nc2ccsc2NN1 | 215.665 | 53.787 | 1.8845 | 4 | 0 | 19 | 35.91 |
CC=C1CC2CNS(=O)(=O)C2=C1N | CC=C1CC2CNS(=O)(=O)C2=C1N | true | CCC1CC2CCC(C)(C)C2C1C | C=C1C=C2C(CNS2(=O)=O)C1 | 200.263 | 49.9999 | 0.0559 | 3 | 2 | 25 | 72.19 |
CC(C)S(=O)(=O)C12COCC1(C)O2 | CC(C)S(=O)(=O)C12COCC1(C)O2 | true | CC(C)C(C)(C)C12CCCC1(C)C2 | C1OCC2OC12 | 206.263 | 47.0958 | 0.325 | 4 | 0 | 27 | 55.9 |
CC(C)=C1NC(=S)NCC1NC=N | CC(C)=C1NC(=S)NCC1NC=N | true | CCCC1CCC(C)CC1C(C)C | C=C1CCNC(=S)N1 | 198.295 | 57.8178 | 0.32327 | 2 | 4 | 27 | 59.94 |
OC1=CC2=C(N1)SC1=C2OC=CO1 | Oc1cc2c3c(sc2[nH]1)OC=CO3 | false | CC1CC2CC3CCCCC3C2C1 | C1=COc2c(sc3[nH]ccc23)O1 | 195.199 | 48.2365 | 2.1774 | 4 | 2 | 18 | 54.48 |
CCC(=C)COC1=C(O)SC(=O)N1 | C=C(CC)COc1[nH]c(=O)sc1O | false | CCC(C)CCC1CC(C)CC1C | O=c1[nH]ccs1 | 201.247 | 51.5305 | 1.487 | 4 | 2 | 24 | 62.32 |
CNCC(C#N)=C1CNC(=S)N1C | CNCC(C#N)=C1CNC(=S)N1C | true | CCCC(CC)C1CCC(C)C1C | C=C1CNC(=S)N1 | 196.279 | 54.9294 | -0.19662 | 3 | 2 | 25 | 51.09 |
CCOC1=NN(CC)C(C#C)=C1Cl | C#Cc1c(Cl)c(OCC)nn1CC | false | CCCC1CC(CC)C(CC)C1C | c1cn[nH]c1 | 198.653 | 52.015 | 1.9364 | 3 | 0 | 24 | 27.05 |
CCC12COC(CN1)C1=C2N=CS1 | CCC12COC(CN1)c1scnc12 | false | CCC12CCC(CC1)C1CCCC12 | c1nc2c(s1)C1CNC2CO1 | 196.275 | 50.7787 | 1.4229 | 4 | 1 | 25 | 34.15 |
CC1C2NCCOC(=C)C1S2(=O)=O | C=C1OCCNC2C(C)C1S2(=O)=O | false | CC1CCCCC2C(C)C1C2(C)C | C=C1OCCNC2CC1S2(=O)=O | 203.263 | 48.7545 | -0.1209 | 4 | 1 | 26 | 55.4 |
CC(=C)C(NC(N)=S)=NCCCN | C=C(C)C(=NCCCN)NC(N)=S | false | CCCCCC(CC(C)C)C(C)C | 200.311 | 60.7085 | 0.143 | 3 | 3 | 29 | 76.43 | |
CCC1(OC1C1OC1C)S(N)(=O)=O | CCC1(S(N)(=O)=O)OC1C1OC1C | false | CCC1(C(C)(C)C)CC1C1CC1C | C1OC1C1CO1 | 207.251 | 45.3372 | -0.4327 | 4 | 1 | 26 | 85.22 |
OS(=O)(=O)C=C(C#N)C1=COC=C1 | N#CC(=CS(=O)(=O)O)c1ccoc1 | false | CCC(CC(C)(C)C)C1CCCC1 | c1ccoc1 | 199.187 | 43.8466 | 1.03188 | 4 | 1 | 18 | 91.3 |
C=C1CC(CO1)=CS(=O)(=O)C1CN1 | C=C1CC(=CS(=O)(=O)C2CN2)CO1 | false | CC1CCC(CC(C)(C)C2CC2)C1 | C=C1CC(=CS(=O)(=O)C2CN2)CO1 | 201.247 | 48.5025 | 0.1484 | 4 | 1 | 24 | 65.31 |
CC12NC3C4NC4C1NC2S3(=O)=O | CC12NC3C4NC4C1NC2S3(=O)=O | true | CC1(C)C2CC3(C)C(CC13)C1CC12 | O=S1(=O)C2NC3C4NC4C1NC32 | 201.251 | 45.6719 | -2.2589 | 5 | 3 | 24 | 80.14 |
CCC(C)C1OC(NS1(=O)=O)=NC | CCC(C)C1OC(=NC)NS1(=O)=O | false | CCC1CC(C(C)CC)C(C)(C)C1 | N=C1NS(=O)(=O)CO1 | 206.267 | 49.7425 | 0.294 | 4 | 1 | 27 | 67.76 |
CC=C(CO)CN1SC(=O)C(C)=N1 | CC=C(CO)Cn1nc(C)c(=O)s1 | false | CCC(CC)CC1CC(C)C(C)C1 | O=c1cn[nH]s1 | 200.263 | 51.9538 | 0.55182 | 5 | 1 | 25 | 55.12 |
N=CNC=NCC1=NC=C(S1)C#C | C#Cc1cnc(CN=CNC=N)s1 | false | CCCCCCC1CCC(CC)C1 | c1cscn1 | 192.247 | 54.1644 | 0.84937 | 4 | 2 | 21 | 61.13 |
CC(C)(CO)C1C=NOCS1(=O)=O | CC(C)(CO)C1C=NOCS1(=O)=O | true | CCC(C)(C)C1CCCCC1(C)C | O=S1(=O)CC=NOC1 | 207.251 | 48.0186 | -0.2382 | 5 | 1 | 26 | 75.96 |
CC(CO)CNS(=O)(=O)NCCN | CC(CO)CNS(=O)(=O)NCCN | true | CCCCC(C)(C)CCC(C)CC | 211.287 | 50.2294 | -2.0025 | 4 | 4 | 30 | 104.45 | |
CS(=O)(=O)C1OC2CCOC2C1=O | CS(=O)(=O)C1OC2CCOC2C1=O | true | CC1C2CCCC2CC1C(C)(C)C | O=C1COC2CCOC12 | 206.219 | 42.8688 | -0.8861 | 5 | 0 | 23 | 69.67 |
CC1C=CC(=C)NS(=O)(=O)N1C=O | C=C1C=CC(C)N(C=O)S(=O)(=O)N1 | false | CCC1C(C)CCC(C)CC1(C)C | C=C1C=CCNS(=O)(=O)N1 | 202.235 | 47.7005 | -0.2488 | 3 | 1 | 23 | 66.48 |
CN=C1SNC(C(O)C#C)=C1CN | C#CC(O)c1[nH]sc(=NC)c1CN | false | CCC(C)C1CCC(CC)C1CC | N=c1cc[nH]s1 | 197.263 | 51.8409 | -0.268 | 4 | 3 | 24 | 74.4 |
CNC(=NC)C1CC2=C(N1)N=CS2 | CN=C(NC)C1Cc2scnc2N1 | false | CCC(CC)C1CC2CCCC2C1 | c1nc2c(s1)CCN2 | 196.279 | 55.6474 | 0.7274 | 4 | 2 | 25 | 49.31 |
OC1C2CC(C#N)C1ONC(=S)N2 | N#CC1CC2NC(=S)NOC1C2O | false | CCC1CC2CC(C)CCC1C2C | S=C1NOC2CCC(C2)N1 | 199.235 | 47.2572 | -0.96272 | 4 | 3 | 22 | 77.31 |
CNC1(C)COCCC2=C1SC=C2 | CNC1(C)COCCc2ccsc21 | false | CCC1(C)CCCCC2CCCC21 | c1cc2c(s1)CCOCC2 | 197.303 | 55.2537 | 1.7554 | 3 | 1 | 28 | 21.26 |
OC1C(CC2CN2)(OS1(=O)=O)C=C | C=CC1(CC2CN2)OS(=O)(=O)C1O | false | CCC1(CC2CC2)CC(C)(C)C1C | O=S1(=O)CC(CC2CN2)O1 | 205.235 | 45.3473 | -1.0485 | 5 | 2 | 24 | 85.54 |
COC=CC(C=C)C(=O)S(C)(=O)=O | C=CC(C=COC)C(=O)S(C)(=O)=O | false | CCCCC(CC)C(C)C(C)(C)C | 204.247 | 49.6868 | 0.5199 | 4 | 0 | 25 | 60.44 | |
NC1=COC(=C1)C1=NNS(=O)(=O)C1 | Nc1coc(C2=NNS(=O)(=O)C2)c1 | false | CC1CCC(C2CCC(C)(C)C2)C1 | O=S1(=O)CC(c2ccco2)=NN1 | 201.207 | 46.5799 | -0.5011 | 5 | 2 | 20 | 97.69 |
CCN1C(=C)NC(=S)N(OC)C1=S | C=C1NC(=S)N(OC)C(=S)N1CC | false | CCC1C(C)CC(C)C(CC)C1C | C=C1NC(=S)NC(=S)N1 | 217.319 | 58.6997 | 0.8159 | 3 | 1 | 24 | 27.74 |
CNCC(N)C1=C(N)C(Cl)=C(C)O1 | CNCC(N)c1oc(C)c(Cl)c1N | false | CCCC(C)C1CC(C)C(C)C1C | c1ccoc1 | 203.673 | 53.7225 | 1.04282 | 4 | 3 | 27 | 77.21 |
CCS(=O)(=O)N1CC1C=NN=CN | CCS(=O)(=O)N1CC1C=NN=CN | true | CCCCCC1CC1C(C)(C)CC | C1CN1 | 204.255 | 51.1262 | -1.0069 | 4 | 1 | 25 | 87.89 |
CNC1CCC=CCC2=C1N=NS2 | CNC1CCC=CCc2snnc21 | false | CCC1CCCCCC2CCCC12 | C1=CCc2snnc2CCC1 | 195.291 | 53.7877 | 1.6911 | 4 | 1 | 26 | 37.81 |
CC1NC2C(NN=CC2=C)S1(=O)=O | C=C1C=NNC2C1NC(C)S2(=O)=O | false | CC1CCCC2C1CC(C)C2(C)C | C=C1C=NNC2C1NCS2(=O)=O | 201.251 | 49.8612 | -0.8097 | 5 | 2 | 24 | 70.56 |
CC1=CC(C2CC=NN=C2)=C(N)S1 | Cc1cc(C2C=NN=CC2)c(N)s1 | false | CC1CC(C)C(C2CCCCC2)C1 | C1=NN=CC(c2ccsc2)C1 | 193.275 | 57.8104 | 2.18262 | 4 | 1 | 24 | 50.74 |
NC1C2CON=CC3=C(C=CS3)C12 | NC1C2CON=Cc3sccc3C12 | false | CC1C2CCCCC3CCCC3C12 | C1=NOCC2CC2c2ccsc21 | 194.259 | 52.0714 | 1.1529 | 4 | 1 | 23 | 47.61 |
CCC1=C(Cl)C2=C(CNNC=N2)S1 | CCc1sc2c(c1Cl)N=CNNC2 | false | CCC1CC2CCCCCC2C1C | C1=Nc2ccsc2CNN1 | 215.709 | 56.8344 | 2.2315 | 4 | 2 | 23 | 36.42 |
CCNC1CC(C1)NC1=CN=CS1 | CCNC1CC(Nc2cncs2)C1 | false | CCCC1CC(CC2CCCC2)C1 | c1ncc(NC2CCC2)s1 | 197.307 | 56.2234 | 1.6955 | 4 | 2 | 28 | 36.95 |
ClC1=C2C(CC=C)NC(=S)N2C=C1 | C=CCC1NC(=S)n2ccc(Cl)c21 | false | CCCC1CC(C)C2CCC(C)C12 | S=C1NCc2cccn21 | 212.705 | 58.1287 | 2.4949 | 2 | 1 | 22 | 16.96 |
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