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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CC1CS(=O)(=O)NC11C=NNC1C | CC1CS(=O)(=O)NC12C=NNC2C | false | CC1CCCC12CC(C)(C)CC2C | O=S1(=O)CCC2(C=NNC2)N1 | 203.267 | 49.9072 | -0.7282 | 4 | 2 | 26 | 70.56 |
O=C1CCCC(N1)=CC1=NN=NS1 | O=C1CCCC(=Cc2nnns2)N1 | false | CC1CCCC(CC2CCCC2)C1 | O=C1CCCC(=Cc2nnns2)N1 | 196.235 | 47.6747 | 0.5741 | 5 | 1 | 21 | 67.77 |
ON=CCCC1=C2SC=NC2=NN1 | ON=CCCc1[nH]nc2ncsc12 | false | CCCCCC1CCC2CCCC12 | c1nc2n[nH]cc2s1 | 196.235 | 50.3652 | 1.412 | 5 | 2 | 21 | 74.16 |
OCCC1(CCS1(=O)=O)C(O)C#C | C#CC(O)C1(CCO)CCS1(=O)=O | false | CCCC1(C(C)CC)CCC1(C)C | O=S1(=O)CCC1 | 204.247 | 47.6774 | -1.0798 | 4 | 2 | 25 | 74.6 |
CC1=CC2CNC1C1=C2C(=O)NS1 | CC1=CC2CNC1c1s[nH]c(=O)c12 | false | CC1CC2CCC1C1CCC(C)C21 | O=c1[nH]sc2c1C1C=CC2NC1 | 194.259 | 52.1814 | 1.1242 | 3 | 2 | 23 | 44.89 |
OC(C1CC1)C(=O)CC1=NSC=N1 | O=C(Cc1ncsn1)C(O)C1CC1 | false | CC(CC1CCCC1)C(C)C1CC1 | O=C(Cc1ncsn1)CC1CC1 | 198.247 | 47.3508 | 0.4206 | 5 | 1 | 23 | 63.08 |
N=C1CC2C(CS2(=O)=O)CN=CN1 | N=C1CC2C(CN=CN1)CS2(=O)=O | false | CC1CCCCC2CC(C)(C)C2C1 | N=C1CC2C(CN=CN1)CS2(=O)=O | 201.251 | 49.9032 | -0.60153 | 4 | 2 | 24 | 82.38 |
NC(=S)N1CC2CC(C2)NC2CC12 | NC(=S)N1CC2CC(C2)NC2CC21 | false | CC(C)C1CC2CC(C2)CC2CC21 | C1NC2CC2NC2CC1C2 | 197.307 | 55.3321 | 0.0547 | 2 | 2 | 28 | 41.29 |
O=CC1C2C=CCC=C2NS1(=O)=O | O=CC1C2C=CCC=C2NS1(=O)=O | true | CCC1C2CCCCC2CC1(C)C | O=S1(=O)CC2C=CCC=C2N1 | 199.231 | 47.2375 | -0.0531 | 3 | 1 | 22 | 63.24 |
NC1C2=CC(=N)N=C2C2=C1SC=N2 | N=C1C=C2C(=N1)c1ncsc1C2N | false | CC1CC2C(C)C3CCCC3C2C1 | N=C1C=C2Cc3scnc3C2=N1 | 190.231 | 51.3891 | 0.86287 | 4 | 2 | 19 | 75.12 |
CN1CC(O)C2C1C(CO)S2(=O)=O | CN1CC(O)C2C1C(CO)S2(=O)=O | true | CCC1C2C(C)CC(C)C2C1(C)C | O=S1(=O)CC2NCCC21 | 207.251 | 46.0064 | -2.1808 | 5 | 2 | 26 | 77.84 |
O=S1(=O)NCC2(CN2)C(N1)C1CO1 | O=S1(=O)NCC2(CN2)C(C2CO2)N1 | false | CC1(C)CCC2(CC2)C(C2CC2)C1 | O=S1(=O)NCC2(CN2)C(C2CO2)N1 | 205.239 | 44.3199 | -2.4666 | 4 | 3 | 24 | 92.67 |
CC1C(C2CCN2)N2C1=CSC2=O | CC1c2csc(=O)n2C1C1CCN1 | false | CC1CCC2C(C)C(C3CCC3)C12 | O=c1scc2n1C(C1CCN1)C2 | 196.275 | 52.4387 | 0.9299 | 4 | 1 | 25 | 34.03 |
CCNC1=C(CN)SC(COC)=C1 | CCNc1cc(COC)sc1CN | false | CCCC1CC(CC)C(CCC)C1 | c1ccsc1 | 200.307 | 57.0871 | 1.785 | 4 | 2 | 29 | 47.28 |
CC1C2CC3CCOS(=O)(=O)C2C13 | CC1C2CC3CCOS(=O)(=O)C2C31 | false | CC1C2CC3CCCC(C)(C)C2C31 | O=S1(=O)OCCC2CC3CC2C31 | 202.275 | 47.5278 | 1.0071 | 3 | 0 | 27 | 43.37 |
CC(N)CCOS(=O)(=O)C#CCO | CC(N)CCOS(=O)(=O)C#CCO | true | CCCCC(C)(C)CCCC(C)C | 207.251 | 48 | -0.9767 | 5 | 2 | 26 | 89.62 | |
CN1CC2(CC2ONC1=S)N1CC1 | CN1CC2(N3CC3)CC2ONC1=S | false | CC1CCC2CC2(C2CC2)CC1C | S=C1NCC2(N3CC3)CC2ON1 | 199.279 | 52.1577 | -0.4354 | 3 | 1 | 26 | 27.51 |
CC1=CC(=CS1)C1CCC(=C)OC1 | C=C1CCC(c2csc(C)c2)CO1 | false | CC1CCC(C2CCC(C)C2)CC1 | C=C1CCC(c2ccsc2)CO1 | 194.299 | 56.123 | 3.46422 | 2 | 0 | 27 | 9.23 |
NC(=S)N1CC2=COC(N)=C2N=C1 | NC(=S)N1C=Nc2c(coc2N)C1 | false | CC(C)C1CCC2C(C)CCC2C1 | C1=Nc2cocc2CN1 | 196.235 | 53.6008 | 0.5808 | 4 | 2 | 21 | 80.78 |
CC#CC1C=C(C)C2=C1SC(C)=C2 | CC#CC1C=C(C)c2cc(C)sc21 | false | CCCC1CC(C)C2CC(C)CC12 | C1=Cc2ccsc2C1 | 188.295 | 58.898 | 3.58032 | 1 | 0 | 25 | 0 |
CC#CC1(N)C2CN2C(=S)NC1C | CC#CC1(N)C(C)NC(=S)N2CC21 | false | CCCC1(C)C(C)CC(C)C2CC21 | S=C1NCCC2CN12 | 195.291 | 56.0581 | -0.332 | 2 | 2 | 26 | 41.06 |
CC(C)C(=NN)C1=NN(C)C(=O)S1 | CC(C)C(=NN)c1nn(C)c(=O)s1 | false | CCC(C(C)C)C1CC(C)C(C)C1 | O=c1[nH]ncs1 | 200.267 | 52.9174 | 0.1606 | 6 | 1 | 25 | 73.27 |
NC1(CN2C(=O)CCS2(=O)=O)CC1 | NC1(CN2C(=O)CCS2(=O)=O)CC1 | true | CC1CCC(C)(C)C1CC1(C)CC1 | O=C1CCS(=O)(=O)N1CC1CC1 | 204.251 | 46.2692 | -0.9602 | 4 | 1 | 25 | 80.47 |
NC1CC2=C(SC=C2N2CC2)C=C1 | NC1C=Cc2scc(N3CC3)c2C1 | false | CC1CCC2CCC(C3CC3)C2C1 | C1=Cc2scc(N3CC3)c2CC1 | 192.287 | 57.2454 | 1.4647 | 3 | 1 | 25 | 29.03 |
CNCC1(C)C(C)N(O)C(=S)N1N | CNCC1(C)C(C)N(O)C(=S)N1N | true | CCCC1(C)C(C)C(C)C(C)C1C | S=C1NCCN1 | 204.299 | 54.0436 | -0.4816 | 4 | 3 | 29 | 64.76 |
CC1=C(C=C(O)S1)C1COC1C#C | C#CC1OCC1c1cc(O)sc1C | false | CCC1CCC1C1CC(C)CC1C | c1cc(C2COC2)cs1 | 194.255 | 52.0348 | 1.87772 | 3 | 1 | 23 | 29.46 |
NC1=COC(CC2=NSNC2=O)=C1 | Nc1coc(Cc2ns[nH]c2=O)c1 | false | CC1CCC(CC2CCCC2C)C1 | O=c1[nH]snc1Cc1ccco1 | 197.219 | 48.6611 | 0.5974 | 5 | 2 | 20 | 84.91 |
CCOC1=C2C=NOCC2=C(N)S1 | CCOc1sc(N)c2c1C=NOC2 | false | CCCC1CC(C)C2CCCCC12 | C1=NOCc2cscc21 | 198.247 | 52.2834 | 1.5931 | 5 | 1 | 23 | 56.84 |
CN1N=C(C)C(=C)S(=O)(=O)OC1=N | C=C1C(C)=NN(C)C(=N)OS1(=O)=O | false | CC1CC(C)C(C)C(C)(C)CC1C | C=C1C=NNC(=N)OS1(=O)=O | 203.223 | 47.7435 | 0.10257 | 5 | 1 | 22 | 82.82 |
CNC(=S)NC(=S)N(C)CC1CN1 | CNC(=S)NC(=S)N(C)CC1CN1 | true | CCC(C)CC(C)C(C)CC1CC1 | C1CN1 | 218.351 | 61.8121 | -0.7312 | 3 | 3 | 27 | 49.24 |
CCNN1C(C#C)C(C)CNC1=S | C#CC1C(C)CNC(=S)N1NCC | false | CCCC1C(C)CCC(C)C1CC | S=C1NCCCN1 | 197.307 | 57.9014 | 0.3389 | 2 | 2 | 28 | 27.3 |
CC12NCCC11CS(=O)(=O)OC21C | CC12NCCC13CS(=O)(=O)OC32C | false | CC1(C)CC2(C)C3(C)CCCC32C1 | O=S1(=O)CC23CCNC2C3O1 | 203.263 | 46.7345 | -0.1429 | 4 | 1 | 26 | 55.4 |
CCCOS(=O)(=O)C=C(NC)C#C | C#CC(=CS(=O)(=O)OCCC)NC | false | CCCCC(C)(C)CC(CC)CC | 203.263 | 51.1385 | 0.4368 | 4 | 1 | 26 | 55.4 | |
CC1CN1C1=NC=CC(=N)C=C1Cl | CC1CN1c1nccc(=N)cc1Cl | false | CC1CCCC(C2CC2C)C(C)C1 | N=c1ccnc(N2CC2)cc1 | 195.653 | 51.9097 | 1.42297 | 3 | 1 | 23 | 39.75 |
O=C1COC2(C1)CC1=CSC=C1O2 | O=C1COC2(C1)Cc1cscc1O2 | false | CC1CCC2(C1)CC1CCCC1C2 | O=C1COC2(C1)Cc1cscc1O2 | 196.227 | 46.958 | 1.3687 | 4 | 0 | 21 | 35.53 |
CC=C(C)C(C)C1=C(SC=C1)C=C | C=Cc1sccc1C(C)C(C)=CC | false | CCC(C)C(C)C1CCCC1CC | c1ccsc1 | 192.327 | 62.256 | 4.4608 | 1 | 0 | 29 | 0 |
CN=C1COC2=CC(C)S(=O)(=O)N12 | CN=C1COC2=CC(C)S(=O)(=O)N21 | false | CCC1CCC2CC(C)C(C)(C)C12 | N=C1COC2=CCS(=O)(=O)N12 | 202.235 | 47.6148 | -0.0798 | 4 | 0 | 23 | 58.97 |
CC=C1CCCN(OC1)S(C)(=O)=O | CC=C1CCCN(S(C)(=O)=O)OC1 | false | CCC1CCCC(C(C)(C)C)CC1 | C=C1CCCNOC1 | 205.279 | 50.4928 | 0.9197 | 3 | 0 | 28 | 46.61 |
CC=C1C2OCC(NS2(=O)=O)C1=O | CC=C1C(=O)C2COC1S(=O)(=O)N2 | false | CCC1C(C)C2CCC1C(C)(C)C2 | C=C1C(=O)C2COC1S(=O)(=O)N2 | 203.219 | 44.3475 | -0.8403 | 4 | 1 | 22 | 72.47 |
CC1CC2(CC2S(N)(=O)=O)C2CN12 | CC1CC2(CC2S(N)(=O)=O)C2CN12 | true | CC1CC2(CC2C(C)(C)C)C2CC12 | C1CC2(CC2)C2CN12 | 202.279 | 48.5182 | -0.49 | 3 | 1 | 27 | 63.17 |
CC(N)C1=C2NCC(C)N2C=C1Cl | CC(N)c1c(Cl)cn2c1NCC2C | false | CC(C)C1C(C)CC2C(C)CCC21 | c1cc2n(c1)CCN2 | 199.685 | 55.2451 | 2.1477 | 3 | 2 | 27 | 42.98 |
O=C1OC2=C(CC3CC1C3)SN=N2 | O=C1Oc2nnsc2CC2CC1C2 | false | CC1CC2CCCC2CC2CC1C2 | O=C1Oc2nnsc2CC2CC1C2 | 196.231 | 45.462 | 1.0258 | 5 | 0 | 21 | 52.08 |
OC1=C2C3NC=CC3=NNC2=NS1 | Oc1snc2c1C1NC=CC1=NN2 | false | CC1CCC2CCC3CCCC3C12 | C1=CC2=NNc3nscc3C2N1 | 194.219 | 49.8532 | 0.7882 | 6 | 3 | 19 | 69.54 |
CCC(CO)=C1CNNC(=S)NC1 | CCC(CO)=C1CNNC(=S)NC1 | true | CCC(CC)C1CCCC(C)CC1 | C=C1CNNC(=S)NC1 | 201.295 | 56.1419 | -0.3324 | 3 | 4 | 28 | 56.32 |
CC1=CSC(CN=CNOC=O)=N1 | Cc1csc(CN=CNOC=O)n1 | false | CCCCCCCC1CCC(C)C1 | c1cscn1 | 199.235 | 49.3317 | 0.65742 | 5 | 1 | 22 | 63.58 |
CCN(NC)S(=O)(=O)C1(N)CC1C | CCN(NC)S(=O)(=O)C1(N)CC1C | true | CCC(CC)C(C)(C)C1(C)CC1C | C1CC1 | 207.299 | 51.0589 | -0.5327 | 4 | 2 | 30 | 75.43 |
CNN1CCC2CCC(O2)S1(=O)=O | CNN1CCC2CCC(O2)S1(=O)=O | true | CCC1CCC2CCC(C2)C1(C)C | O=S1(=O)NCCC2CCC1O2 | 206.267 | 47.1975 | -0.3386 | 4 | 1 | 27 | 58.64 |
CNC(=S)NC12CC(O)(C1)C1CC21 | CNC(=S)NC12CC(O)(C1)C1CC12 | false | CCC(C)CC12CC(C)(C1)C1CC12 | C1C2CC1C1CC21 | 198.291 | 53.3052 | -0.0063 | 2 | 3 | 27 | 44.29 |
CC1=C2CCN(C2=CO1)S(C)(=O)=O | Cc1occ2c1CCN2S(C)(=O)=O | false | CC1CCC2C1CCC2C(C)(C)C | c1occ2c1CCN2 | 201.247 | 49.3388 | 0.91012 | 3 | 0 | 24 | 50.52 |
CC1C2C3N4CC4C1C3(C)S2(=O)=O | CC1C2C3CN3C3C1S(=O)(=O)C23C | false | CC1C2C3C4CC4C1C3(C)C2(C)C | O=S1(=O)C2CC3C4CN4C2C31 | 199.275 | 48.0488 | -0.1256 | 3 | 0 | 26 | 37.15 |
CC1OCC2=C(C=C(O)S2)C1CN | CC1OCc2sc(O)cc2C1CN | false | CCC1C(C)CCC2CC(C)CC21 | c1cc2c(s1)COCC2 | 199.275 | 52.0302 | 1.4147 | 4 | 2 | 26 | 55.48 |
OCCC1=C(C#N)C2NC1S2(=O)=O | N#CC1=C(CCO)C2NC1S2(=O)=O | false | CCCC1C(CC)C2CC1C2(C)C | O=S1(=O)C2C=CC1N2 | 200.219 | 43.9733 | -1.12722 | 5 | 2 | 21 | 90.19 |
COCC1(C(O)CS1(=O)=O)C(C)=O | COCC1(C(C)=O)C(O)CS1(=O)=O | false | CCCC1(C(C)C)C(C)CC1(C)C | O=S1(=O)CCC1 | 208.235 | 45.0816 | -1.2501 | 5 | 1 | 25 | 80.67 |
NCC1=CCOS(=O)(=O)C1(O)CN | NCC1=CCOS(=O)(=O)C1(O)CN | true | CCC1CCCC(C)(C)C1(C)CC | O=S1(=O)CC=CCO1 | 208.239 | 46.0134 | -2.1212 | 6 | 3 | 25 | 115.64 |
CC1(CNC(N)=S)CC1NCC#N | CC1(CNC(N)=S)CC1NCC#N | true | CCCCC1CC1(C)CCC(C)C | C1CC1 | 198.295 | 54.9158 | -0.28862 | 3 | 3 | 27 | 73.87 |
CN1C(=N)CC#CCNNS1(=O)=O | CN1C(=N)CC#CCNNS1(=O)=O | true | CC1CCCCCCC(C)(C)C1C | N=C1CC#CCNNS(=O)(=O)N1 | 202.239 | 47.9409 | -1.35843 | 4 | 3 | 23 | 85.29 |
NC(=S)NC1=C2OC3CC3C2NC1 | NC(=S)NC1=C2OC3CC3C2NC1 | true | CC(C)CC1CCC2C1CC1CC12 | C1=C2OC3CC3C2NC1 | 197.263 | 51.7178 | -0.5783 | 3 | 3 | 24 | 59.31 |
CNNC(=S)NC12CC(C=C1)C2C | CNNC(=S)NC12C=CC(C1)C2C | false | CCCC(C)CC12CCC(C1)C2C | C1=CC2CC1C2 | 197.307 | 57.0711 | 0.5495 | 2 | 3 | 28 | 36.09 |
ON1C(=S)NC2=CC3CC3C12C=C | C=CC12C(=CC3CC31)NC(=S)N2O | false | CCC12C(CC(C)C1C)CC1CC12 | S=C1NC2=CC3CC3C2N1 | 194.259 | 51.9672 | 1.0241 | 2 | 2 | 23 | 35.5 |
COC1=CN=C2SC3=C(OC=N3)N12 | COc1cnc2sc3ncoc3n12 | false | CCC1CCC2CC3CCCC3C12 | c1cn2c(n1)sc1ncoc12 | 195.203 | 47.188 | 1.5456 | 6 | 0 | 18 | 52.56 |
NC(=O)C1=C(N)C2=C(C1)SC(=O)N2 | NC(=O)C1=C(N)c2[nH]c(=O)sc2C1 | false | CC1CC2CC(C(C)C)C(C)C2C1 | O=c1[nH]c2c(s1)CC=C2 | 197.219 | 48.9455 | -0.8524 | 4 | 3 | 20 | 101.97 |
CC1=C(C)C2=C(Cl)C=CC(N)=C2C1 | CC1=C(C)c2c(Cl)ccc(N)c2C1 | false | CC1CC2C(C)CCC(C)C2C1C | C1=Cc2ccccc2C1 | 193.677 | 57.8364 | 3.2717 | 1 | 1 | 25 | 26.02 |
CCN(C)C=NCC(N)S(N)(=O)=O | CCN(C)C=NCC(N)S(N)(=O)=O | true | CCC(C)CCCC(C)C(C)(C)C | 208.287 | 52.7456 | -1.4603 | 4 | 2 | 29 | 101.78 | |
CN1SC2=NNCC(C)(N)CC2=C1 | CN1C=C2CC(C)(N)CNN=C2S1 | false | CC1CC2CCCC(C)(C)CC2C1 | C1=C2CCCNN=C2SN1 | 198.295 | 56.0841 | 0.4881 | 5 | 2 | 27 | 53.65 |
CC1C=CC2=C(NC(=O)S2)C1(C)O | CC1C=Cc2sc(=O)[nH]c2C1(C)O | false | CC1CC2CCC(C)C(C)(C)C2C1 | O=c1[nH]c2c(s1)C=CCC2 | 197.259 | 52.7085 | 1.3068 | 3 | 2 | 24 | 53.09 |
CCC1NC1C1CC2=NSC(O)=C12 | CCC1NC1C1Cc2nsc(O)c21 | false | CCC1CC1C1CC2CCC(C)C21 | c1snc2c1C(C1CN1)C2 | 196.275 | 51.2265 | 1.2388 | 4 | 2 | 25 | 55.06 |
O=S1(=O)CN2C(CCC=C2C#N)=N1 | N#CC1=CCCC2=NS(=O)(=O)CN12 | false | CCC1CCCC2CC(C)(C)CC12 | O=S1(=O)CN2C=CCCC2=N1 | 197.219 | 45.9908 | 0.18908 | 4 | 0 | 20 | 73.53 |
O=S1(=O)CCCC11C2NN=COC12 | O=S1(=O)CCCC12C1NN=COC12 | false | CC1(C)CCCC12C1CCCCC12 | O=S1(=O)CCCC12C1NN=COC12 | 202.235 | 46.0405 | -0.7523 | 5 | 1 | 23 | 67.76 |
CN1SC=C(C=C(O)C=C)C1=NO | C=CC(O)=Cc1csn(C)c1=NO | false | CCC(C)CC1CCC(C)C1CC | N=c1ccs[nH]1 | 198.247 | 51.4423 | 1.4614 | 5 | 2 | 23 | 57.75 |
N=C1NS(=O)(=O)C2=COC(C#C)C12 | C#CC1OC=C2C1C(=N)NS2(=O)=O | false | CCC1CCC2C1C(C)CC2(C)C | N=C1NS(=O)(=O)C2=COCC12 | 198.203 | 45.0612 | -0.61373 | 4 | 2 | 19 | 79.25 |
CCOS(=O)(=O)NNC=NC=CC | CC=CN=CNNS(=O)(=O)OCC | false | CCCCCCCC(C)(C)CCC | 207.255 | 50.1232 | -0.0762 | 4 | 2 | 26 | 79.79 | |
CC1C(NO)=NC(C)=NCS1(=O)=O | CC1=NCS(=O)(=O)C(C)C(NO)=N1 | false | CCC1CC(C)CCC(C)(C)C1C | O=S1(=O)CC=NC=NC1 | 205.239 | 48.715 | -0.4435 | 6 | 2 | 24 | 91.12 |
CN1C=C(Cl)C(Cl)=C1CC(=C)CO | C=C(CO)Cc1c(Cl)c(Cl)cn1C | false | CCC(C)CC1C(C)CC(C)C1C | c1cc[nH]c1 | 220.099 | 55.3628 | 2.4229 | 2 | 1 | 24 | 25.16 |
CCS(=O)(=O)CC1=C(C)SC=C1Cl | CCS(=O)(=O)Cc1c(Cl)csc1C | false | CCC(C)(C)CC1C(C)CCC1C | c1ccsc1 | 238.761 | 57.2308 | 2.64462 | 3 | 0 | 24 | 34.14 |
C=NNC1C=CC(=C1)C1=CN=CS1 | C=NNC1C=CC(c2cncs2)=C1 | false | CCCC1CCC(C2CCCC2)C1 | C1=CC(c2cncs2)=CC1 | 191.259 | 55.7037 | 1.6701 | 4 | 1 | 22 | 37.28 |
CCC=C1COS(=O)(=O)C1=C(C)C | CCC=C1COS(=O)(=O)C1=C(C)C | true | CCCC1CCC(C)(C)C1C(C)C | C=C1COS(=O)(=O)C1=C | 202.275 | 51.6198 | 1.9767 | 3 | 0 | 27 | 43.37 |
CN=C1SC=C2NC3=C(SC=C3)N12 | CN=c1scc2[nH]c3ccsc3n12 | false | CCC1CCC2CC3CCCC3C12 | N=c1scc2[nH]c3ccsc3n12 | 209.299 | 56.4947 | 2.0741 | 4 | 1 | 20 | 32.56 |
OC1C(O)S(=O)(=O)N2C3C=CCC123 | O=S1(=O)C(O)C(O)C23CC=CC2N31 | false | CC1C(C)C23CCCC2C3C1(C)C | O=S1(=O)CCC23CC=CC2N31 | 203.219 | 43.0484 | -1.608 | 4 | 2 | 22 | 77.61 |
CNC1=C(Cl)C2=NC3(CC3)CN2O1 | CNC1=C(Cl)C2=NC3(CC3)CN2O1 | true | CCC1CC2CC3(CC3)CC2C1C | C1=CC2=NC3(CC3)CN2O1 | 199.641 | 49.1297 | 0.8056 | 4 | 1 | 23 | 36.86 |
O=S(=O)(C1CO1)N1NCC(=C1)C#N | N#CC1=CN(S(=O)(=O)C2CO2)NC1 | false | CCC1CCC(C(C)(C)C2CC2)C1 | O=S(=O)(C1CO1)N1C=CCN1 | 201.207 | 42.1975 | -1.09982 | 5 | 1 | 20 | 85.73 |
O=C1C=NN2N1C1CCC1S2(=O)=O | O=c1cnn2n1C1CCC1S2(=O)=O | false | CC1CCC2C1C1CCC1C2(C)C | O=c1cnn2n1C1CCC1S2(=O)=O | 201.207 | 42.8638 | -1.0602 | 6 | 0 | 20 | 73.96 |
O=CC1CCOS(=O)(=O)C=CCC1 | O=CC1CCC=CS(=O)(=O)OCC1 | false | CCC1CCCCC(C)(C)CCC1 | O=S1(=O)C=CCCCCCO1 | 204.247 | 47.4168 | 0.8455 | 4 | 0 | 25 | 60.44 |
CCC1OC2C=CC3=C(N=NS3)C12 | CCC1OC2C=Cc3snnc3C21 | false | CCC1CC2CCC3CCCC3C12 | C1=CC2OCC2c2nnsc21 | 194.259 | 50.636 | 1.8259 | 4 | 0 | 23 | 35.01 |
CC1(CN)C=CCC2=C1C=C(O)S2 | CC1(CN)C=CCc2sc(O)cc21 | false | CCC1(C)CCCC2CC(C)CC21 | C1=CCc2sccc2C1 | 195.287 | 55.2342 | 1.7824 | 3 | 2 | 26 | 46.25 |
CNCC(=O)NC1(CC1)S(C)(=O)=O | CNCC(=O)NC1(S(C)(=O)=O)CC1 | false | CCCC(C)CC1(C(C)(C)C)CC1 | C1CC1 | 206.267 | 48.8782 | -1.1433 | 4 | 2 | 27 | 75.27 |
C=CS(=O)(=O)C1NCC2NC2C1=O | C=CS(=O)(=O)C1NCC2NC2C1=O | true | CCC(C)(C)C1CCC2CC2C1C | O=C1CNCC2NC12 | 202.235 | 46.6262 | -1.6165 | 5 | 2 | 23 | 85.18 |
COC(C(C)C=O)C1CS(=O)(=O)O1 | COC(C(C)C=O)C1CS(=O)(=O)O1 | true | CCC(C)C(CC)C1CC(C)(C)C1 | O=S1(=O)CCO1 | 208.235 | 44.6848 | -0.435 | 5 | 0 | 25 | 69.67 |
CNN=C1C2OC2S(=O)(=O)NC1C | CNN=C1C(C)NS(=O)(=O)C2OC12 | false | CCCC1C(C)CC(C)(C)C2CC12 | N=C1CNS(=O)(=O)C2OC12 | 205.239 | 46.6732 | -1.3918 | 5 | 2 | 24 | 83.09 |
CCC(CC(N)=O)C(=N)NC(N)=S | CCC(CC(N)=O)C(=N)NC(N)=S | true | CCC(CC(C)C)C(C)CC(C)C | 202.283 | 55.2402 | -0.30153 | 3 | 4 | 27 | 104.99 | |
C=C1C2=C(NS1(=O)=O)NC(=N)CO2 | C=C1C2=C(NC(=N)CO2)NS1(=O)=O | false | CC1CCC2C(C1)CC(C)(C)C2C | C=C1C2=C(NC(=N)CO2)NS1(=O)=O | 201.207 | 45.0359 | -0.80073 | 4 | 3 | 20 | 91.28 |
CCC12CC(C1)C(O)S(=O)(=O)CO2 | CCC12CC(C1)C(O)S(=O)(=O)CO2 | true | CCC12CCC(C)(C)C(C)C(C1)C2 | O=S1(=O)COC2CC(C2)C1 | 206.263 | 46.6246 | 0.2661 | 4 | 1 | 27 | 63.6 |
NCC1(N)CC2=CSC(NC=N)=C12 | N=CNc1scc2c1C(N)(CN)C2 | false | CCCC1CCC2CC(C)(CC)C12 | c1scc2c1CC2 | 196.279 | 55.3492 | 0.43587 | 4 | 4 | 25 | 87.92 |
C=NNS(=O)(=O)CCNC=CC=O | C=NNS(=O)(=O)CCNC=CC=O | true | CCCCCCCC(C)(C)CCC | 205.239 | 49.6782 | -1.1764 | 5 | 2 | 24 | 87.63 | |
CCC(=NO)C(N)(C#C)S(O)(=O)=O | C#CC(N)(C(CC)=NO)S(=O)(=O)O | false | CCC(CC)C(C)(CC)C(C)(C)C | 206.223 | 46.8125 | -0.5974 | 5 | 3 | 23 | 112.98 | |
CC1C(CS(=O)(=O)CO)C(=O)N1C | CC1C(CS(=O)(=O)CO)C(=O)N1C | true | CCC(C)(C)CC1C(C)C(C)C1C | O=C1CCN1 | 207.251 | 46.5946 | -1.1723 | 4 | 1 | 26 | 74.68 |
COS(=O)(=O)CN=CN(O)CC#C | C#CCN(O)C=NCS(=O)(=O)OC | false | CCCC(C)CCCC(C)(C)CC | 206.223 | 46.6133 | -0.7272 | 5 | 1 | 23 | 79.2 | |
NN=CCC=C1NS(=O)(=O)NC1=C | C=C1NS(=O)(=O)NC1=CCC=NN | false | CCCCCC1CC(C)(C)CC1C | C=C1NS(=O)(=O)NC1=C | 202.239 | 49.7106 | -0.8438 | 4 | 3 | 23 | 96.58 |
CC1=NOCC=C(O1)C1=CN=CS1 | CC1=NOCC=C(c2cncs2)O1 | false | CC1CCCCC(C2CCCC2)C1 | C1=NOCC=C(c2cncs2)O1 | 196.231 | 50.237 | 1.8642 | 5 | 0 | 21 | 43.71 |
NCC1N(O)S(=O)(=O)CC=C1C=C | C=CC1=CCS(=O)(=O)N(O)C1CN | false | CCC1CCC(C)(C)C(C)C1CC | O=S1(=O)CC=CCN1 | 204.251 | 48.5347 | -0.5393 | 4 | 2 | 25 | 83.63 |
C=CC1CC2CC1C=CS(=O)(=O)C2 | C=CC1CC2CC1C=CS(=O)(=O)C2 | true | CCC1CC2CC1CCC(C)(C)C2 | O=S1(=O)C=CC2CCC(C2)C1 | 198.287 | 52.8278 | 1.7569 | 2 | 0 | 27 | 34.14 |
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