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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
ClC1=CN2C(CC3(CN3)C2=C1)C#N | N#CC1CC2(CN2)c2cc(Cl)cn21 | false | CCC1CC2(CC2)C2CC(C)CC12 | c1cc2n(c1)CCC21CN1 | 193.637 | 48.3897 | 1.40838 | 3 | 1 | 21 | 50.66 |
NCC12C(N)CC1C(=C)OS2(=O)=O | C=C1OS(=O)(=O)C2(CN)C(N)CC12 | false | CCC12C(C)CC1C(C)CC2(C)C | C=C1OS(=O)(=O)C2CCC12 | 204.251 | 47.0126 | -1.0952 | 5 | 2 | 25 | 95.41 |
NC1(CCOC1)C1(CN1)S(O)(=O)=O | NC1(C2(S(=O)(=O)O)CN2)CCOC1 | false | CC(C)(C)C1(C2(C)CCCC2)CC1 | C1CC(C2CN2)CO1 | 208.239 | 44.6367 | -1.7085 | 5 | 3 | 25 | 111.56 |
NN1CC(NC1=S)C#CC1CCC1 | NN1CC(C#CC2CCC2)NC1=S | false | CC1CC(CCC2CCC2)CC1C | S=C1NCC(C#CC2CCC2)N1 | 195.291 | 55.5321 | 0.2223 | 2 | 2 | 26 | 41.29 |
CC(CCC1=NSN(O)C1=O)C#N | CC(C#N)CCc1nsn(O)c1=O | false | CCC(C)CCC1CCC(C)C1C | O=c1cns[nH]1 | 199.235 | 46.6565 | 0.63438 | 6 | 1 | 22 | 78.91 |
CC12COCC1(O)C1=C(O)SC=C21 | CC12COCC1(O)c1c2csc1O | false | CC1CCC2C1C1(C)CCCC21C | c1scc2c1C1COCC21 | 198.243 | 48.0516 | 0.9428 | 4 | 2 | 23 | 49.69 |
CC(C)(C1CN1S(C)(=O)=O)C(O)=O | CC(C)(C(=O)O)C1CN1S(C)(=O)=O | false | CC(C)C(C)(C)C1CC1C(C)(C)C | C1CN1 | 207.251 | 46.7546 | -0.259 | 3 | 1 | 26 | 74.45 |
OC12CC3(CO3)CC1OS(=O)(=O)C2 | O=S1(=O)CC2(O)CC3(CO3)CC2O1 | false | CC1(C)CC2CC3(CC3)CC2(C)C1 | O=S1(=O)CC2CC3(CO3)CC2O1 | 206.219 | 41.5266 | -0.9911 | 5 | 1 | 23 | 76.13 |
CC1=C(O)C(=CS1)C(C)(CN)CO | Cc1scc(C(C)(CN)CO)c1O | false | CCC(C)(CC)C1CCC(C)C1C | c1ccsc1 | 201.291 | 54.213 | 0.97082 | 4 | 3 | 28 | 66.48 |
CC1=CC2CC2(N(N)C(N)=S)C1=C | C=C1C(C)=CC2CC12N(N)C(N)=S | false | CC(C)C(C)C12CC1CC(C)C2C | C=C1C=CC2CC12 | 195.291 | 56.5468 | 0.6805 | 2 | 2 | 26 | 55.28 |
COC1C(NC2=CN=NS2)C1C#N | COC1C(C#N)C1Nc1cnns1 | false | CCC1C(CC)C1CC1CCCC1 | c1nnsc1NC1CC1 | 196.235 | 47.2197 | 0.48698 | 6 | 1 | 21 | 70.83 |
CC1(CC=NN1)C1=C(O)SC(=O)S1 | CC1(c2sc(=O)sc2O)CC=NN1 | false | CC1CC(C)C(C2(C)CCCC2)C1 | O=c1scc(C2CC=NN2)s1 | 216.287 | 53.7275 | 1.0697 | 6 | 2 | 21 | 61.69 |
CC1(C)NCC1OS(=O)(=O)C1CO1 | CC1(C)NCC1OS(=O)(=O)C1CO1 | true | CC1(C)CCC1CC(C)(C)C1CC1 | O=S(=O)(OC1CNC1)C1CO1 | 207.251 | 45.6145 | -0.5605 | 5 | 1 | 26 | 67.93 |
CC1=NSN2C3CNC4CC34N=C12 | CC1=NSN2C1=NC13CC1NCC23 | false | CC1CCC2C1CC13CC1CCC23 | C1=NSN2C1=NC13CC1NCC23 | 194.263 | 52.9007 | 0.2211 | 5 | 1 | 23 | 39.99 |
CC1CC11C2CNC(C1=C)S2(=O)=O | C=C1C2NCC(C13CC3C)S2(=O)=O | false | CC1CC12C(C)C1CCC2C1(C)C | C=C1C2NCC(C13CC3)S2(=O)=O | 199.275 | 49.8525 | 0.2951 | 3 | 1 | 26 | 46.17 |
NC(=N)S(=O)(=O)C#CC(O)C1CN1 | N=C(N)S(=O)(=O)C#CC(O)C1CN1 | false | CC(CCC(C)(C)C(C)C)C1CC1 | C1CN1 | 203.223 | 46.4074 | -2.41173 | 5 | 4 | 22 | 126.18 |
CC(C)C1=NSC(CC(C)=O)=C1N | CC(=O)Cc1snc(C(C)C)c1N | false | CC(C)CC1CCC(C(C)C)C1C | c1cnsc1 | 198.291 | 55.0004 | 1.9802 | 4 | 1 | 27 | 55.98 |
CC1C2CC(NC1=O)S(=O)(=O)NN2 | CC1C(=O)NC2CC1NNS2(=O)=O | false | CC1CC2CC(CCC2(C)C)C1C | O=C1CC2CC(N1)S(=O)(=O)NN2 | 205.239 | 44.6909 | -1.7253 | 4 | 3 | 24 | 87.3 |
CC#CC1C=CCC2=C(N)SC=C12 | CC#CC1C=CCc2c1csc2N | false | CCCC1CCCC2C(C)CCC12 | C1=CCc2cscc2C1 | 189.283 | 57.7664 | 2.5495 | 2 | 1 | 24 | 26.02 |
CCNCC1CC(=C)NC(=S)N1N | C=C1CC(CNCC)N(N)C(=S)N1 | false | CCCCC1CC(C)CC(C)C1C | C=C1CCNC(=S)N1 | 200.311 | 57.8488 | -0.0679 | 3 | 3 | 29 | 53.32 |
CN1C2COC3CC2C1S(=O)(=O)C3 | CN1C2COC3CC2C1S(=O)(=O)C3 | true | CC1C2CCC3CC2C1C(C)(C)C3 | O=S1(=O)CC2CC3C(CO2)NC31 | 203.263 | 46.9728 | -0.54 | 4 | 0 | 26 | 46.61 |
NN1C2(CC2)CC2(CCN2)S1(=O)=O | NN1C2(CC2)CC2(CCN2)S1(=O)=O | true | CC1C2(CC2)CC2(CCC2)C1(C)C | O=S1(=O)NC2(CC2)CC12CCN2 | 203.267 | 46.8789 | -0.8822 | 4 | 2 | 26 | 75.43 |
CC(N)C1CN(CC1(C)O)C(N)=S | CC(N)C1CN(C(N)=S)CC1(C)O | false | CC(C)C1CC(C(C)C)C(C)(C)C1 | C1CCNC1 | 203.311 | 56.1216 | -0.74 | 3 | 3 | 30 | 75.51 |
CN1C2C1C1=CSC=C1C2C=NO | CN1C2c3cscc3C(C=NO)C21 | false | CCCC1C2CCCC2C2C(C)C12 | c1scc2c1CC1NC21 | 194.259 | 51.6305 | 1.6604 | 4 | 1 | 23 | 35.6 |
CCC(OC(=O)C#C)C1=CSN=N1 | C#CC(=O)OC(CC)c1csnn1 | false | CCC(C)CC(CC)C1CCCC1 | c1csnn1 | 196.231 | 47.866 | 1.1656 | 5 | 0 | 21 | 52.08 |
CC(=O)C1=C2C=C(SN2N=N1)C=C | C=Cc1cc2c(C(C)=O)nnn2s1 | false | CCC1CC2CCC(C(C)C)C2C1 | c1cc2cnnn2s1 | 193.231 | 50.9595 | 1.6364 | 5 | 0 | 20 | 47.26 |
NCC1CC2=C(NSC2=O)OCO1 | NCC1Cc2c([nH]sc2=O)OCO1 | false | CCC1CCCC2CCC(C)C2C1 | O=c1s[nH]c2c1CCOCO2 | 202.235 | 48.0661 | -0.3273 | 5 | 2 | 23 | 77.34 |
O=C1NC(=S)NNC2CNC3C2C13 | O=C1NC(=S)NNC2CNC3C1C23 | false | CC1CCC2CCC3C(C(C)C1)C23 | O=C1NC(=S)NNC2CNC3C1C23 | 198.251 | 49.5708 | -1.9183 | 4 | 4 | 23 | 65.19 |
CC1=C(N)SN2C1=NCCCC2=O | CC1=C(N)SN2C(=O)CCCN=C12 | false | CC1CC2C(C)CCCCC2C1C | O=C1CCCN=C2C=CSN12 | 197.263 | 52.8604 | 0.8593 | 4 | 1 | 24 | 58.69 |
CC(=O)C1OC(CO)C2=CSN=C12 | CC(=O)C1OC(CO)c2csnc21 | false | CCC1CC(C(C)C)C2CCCC12 | c1snc2c1COC2 | 199.231 | 46.4478 | 0.8368 | 5 | 1 | 22 | 59.42 |
CC1=C(CN(C=N)C(=S)NC1)C#N | CC1=C(C#N)CN(C=N)C(=S)NC1 | false | CCC1CC(CC)C(C)CCC1C | S=C1NCC=CCN1 | 194.263 | 54.4034 | 0.62365 | 3 | 2 | 23 | 62.91 |
CC12CCC(C1N)C(O2)S(N)(=O)=O | CC12CCC(C1N)C(S(N)(=O)=O)O2 | false | CC1C2CCC1(C)CC2C(C)(C)C | C1CC2CC1CO2 | 206.267 | 47.0846 | -0.8728 | 4 | 2 | 27 | 95.41 |
CNC1=C(C)SN2C3CCC3N=C12 | CNC1=C(C)SN2C1=NC1CCC12 | false | CCC1C(C)CC2C3CCC3CC12 | C1=CC2=NC3CCC3N2S1 | 195.291 | 55.4347 | 1.3442 | 4 | 1 | 26 | 27.63 |
COCCC=CC1=C(Cl)C(N)=CO1 | COCCC=Cc1occ(N)c1Cl | false | CCCCCCC1CCC(C)C1C | c1ccoc1 | 201.653 | 53.6574 | 2.5649 | 3 | 1 | 25 | 48.39 |
CC1NC1C(NO)=NC1=CSC=N1 | CC1NC1C(=Nc1cscn1)NO | false | CCC(CC1CCCC1)C1CC1C | C(=Nc1cscn1)C1CN1 | 198.251 | 50.5169 | 0.5122 | 5 | 3 | 23 | 79.45 |
CC(=C)CC1CN(C(N)=S)C(=O)N1 | C=C(C)CC1CN(C(N)=S)C(=O)N1 | false | CC(C)CC1CC(C)C(C(C)C)C1 | O=C1NCCN1 | 199.279 | 55.2421 | 0.59 | 2 | 2 | 26 | 58.36 |
CC1CC(=O)C2=C(O)N=CC(Cl)=C12 | CC1CC(=O)c2c(O)ncc(Cl)c21 | false | CC1CCC(C)C2C(C)CC(C)C12 | O=C1CCc2ccncc21 | 197.621 | 48.2743 | 2.1305 | 3 | 1 | 21 | 50.19 |
NC(=O)C1=CC(O)=CC(C=C)=C1Cl | C=Cc1cc(O)cc(C(N)=O)c1Cl | false | CCC1CC(C)CC(C(C)C)C1C | c1ccccc1 | 197.621 | 51.7257 | 1.7875 | 2 | 2 | 21 | 63.32 |
NC(CCO)C#CC1=CC(=O)SN1 | NC(C#Cc1cc(=O)s[nH]1)CCO | false | CCCC(C)CCC1CCC(C)C1 | O=c1cc[nH]s1 | 198.247 | 51.4959 | -0.5024 | 4 | 3 | 23 | 79.11 |
CC1=C2SC(=CC2=NS1)C(=C)CN | C=C(CN)c1cc2nsc(C)c2s1 | false | CCC(C)C1CC2CCC(C)C2C1 | c1cc2nscc2s1 | 210.327 | 60.3224 | 2.63812 | 4 | 1 | 23 | 38.91 |
CC1(CS(=O)(=O)CCC2OC12)C#C | C#CC1(C)CS(=O)(=O)CCC2OC21 | false | CCC1(C)CC(C)(C)CCC2CC21 | O=S1(=O)CCC2OC2CC1 | 200.259 | 48.8718 | 0.2118 | 3 | 0 | 25 | 46.67 |
C=C1C2CS(=O)(=O)C3C2NC1C3=C | C=C1C2NC3C1CS(=O)(=O)C3C2=C | false | CC1C2CC3C1CC(C)(C)C3C2C | C=C1C2NC3C1CS(=O)(=O)C3C2=C | 197.259 | 50.0565 | -0.134 | 3 | 1 | 24 | 46.17 |
CC1=CC2=C(N=CN2)C(Cl)=C1C#N | Cc1cc2[nH]cnc2c(Cl)c1C#N | false | CCC1C(C)CC2CCCC2C1C | c1ccc2[nH]cnc2c1 | 191.621 | 50.5557 | 2.3964 | 2 | 1 | 19 | 52.47 |
CC=CC(C)C1CC1S(=O)(=O)NO | CC=CC(C)C1CC1S(=O)(=O)NO | true | CCCC(C)C1CC1C(C)(C)CC | C1CC1 | 205.279 | 49.715 | 0.8957 | 3 | 2 | 28 | 66.4 |
NC1=CSC2=C1C=C1CCCC21O | Nc1csc2c1C=C1CCCC12O | false | CC1CCC2C1CC1CCCC12C | C1=C2CCCC2c2sccc21 | 193.271 | 54.4562 | 2.0988 | 3 | 2 | 24 | 46.25 |
C=C1C(C=C2CNC(=S)N12)C1CC1 | C=C1C(C2CC2)C=C2CNC(=S)N12 | false | CC1CCC2CC(C3CC3)C(C)C12 | C=C1C(C2CC2)C=C2CNC(=S)N12 | 192.287 | 55.8767 | 1.6139 | 1 | 1 | 25 | 15.27 |
CCC(C1C2CCCC12)S(C)(=O)=O | CCC(C1C2CCCC21)S(C)(=O)=O | false | CCC(C1C2CCCC21)C(C)(C)C | C1CC2CC2C1 | 202.319 | 53.2438 | 1.8557 | 2 | 0 | 31 | 34.14 |
CC(=C)CC(=C)C1=CC(C=C)=NS1 | C=Cc1cc(C(=C)CC(=C)C)sn1 | false | CCC1CCC(C(C)CC(C)C)C1 | c1cnsc1 | 191.299 | 60.67 | 3.7655 | 2 | 0 | 26 | 12.89 |
CCC1=CN(C=C1Cl)C1CC=CC1 | CCc1cn(C2CC=CC2)cc1Cl | false | CCC1CC(C2CCCC2)CC1C | C1=CCC(n2cccc2)C1 | 195.693 | 56.231 | 3.595 | 1 | 0 | 27 | 4.93 |
C=CS(=O)(=O)CCNC(=O)NN=C | C=CS(=O)(=O)CCNC(=O)NN=C | true | CCCC(C)CCCC(C)(C)CC | 205.239 | 50.0672 | -0.5405 | 4 | 2 | 24 | 87.63 | |
NC(C#C)C1=C(CO)SN(O)C1=N | C#CC(N)c1c(CO)sn(O)c1=N | false | CCC(C)C1C(CC)CC(C)C1C | N=c1ccs[nH]1 | 199.235 | 47.0324 | -0.60833 | 6 | 4 | 22 | 95.26 |
CC1C=CS(=O)(=O)N1CCC1CN1 | CC1C=CS(=O)(=O)N1CCC1CN1 | true | CC1CCC(C)(C)C1CCC1CC1 | O=S1(=O)C=CCN1CCC1CN1 | 202.279 | 50.6355 | -0.1041 | 3 | 1 | 27 | 59.32 |
CC1=CS(=O)(=O)C(O)C2(CC12)C#N | CC1=CS(=O)(=O)C(O)C2(C#N)CC12 | false | CCC12CC1C(C)CC(C)(C)C2C | O=S1(=O)C=CC2CC2C1 | 199.231 | 44.8366 | 0.16688 | 4 | 1 | 22 | 78.16 |
CC1=C2CC3=C(SC=C3)C2=NOC1 | CC1=C2Cc3ccsc3C2=NOC1 | false | CC1CCCC2C1CC1CCCC12 | C1=C2Cc3ccsc3C2=NOC1 | 191.255 | 53.212 | 2.355 | 3 | 0 | 22 | 21.59 |
NC1CNC(=S)NC23C=COC2C13 | NC1CNC(=S)NC23C=COC2C13 | true | CC1CCC(C)C2C3CCCC32C1 | S=C1NCCC2C3OC=CC23N1 | 197.263 | 51.9458 | -0.9275 | 3 | 3 | 24 | 59.31 |
CC1C=CC(C#C)C2=C1C=C(C)S2 | C#CC1C=CC(C)c2cc(C)sc21 | false | CCC1CCC(C)C2CC(C)CC12 | C1=CCc2sccc2C1 | 188.295 | 58.185 | 3.44662 | 1 | 0 | 25 | 0 |
CCNC=CS(=O)(=O)C(=O)CC#N | CCNC=CS(=O)(=O)C(=O)CC#N | true | CCCCCC(C)(C)C(C)CCC | 202.235 | 46.9735 | -0.07782 | 5 | 1 | 23 | 87.03 | |
CCCC1C(C)NS(=O)(=O)C1=NN | CCCC1C(=NN)S(=O)(=O)NC1C | false | CCCC1C(C)CC(C)(C)C1CC | N=C1CCNS1(=O)=O | 205.283 | 51.5379 | -0.0036 | 4 | 2 | 28 | 84.55 |
CC12NCC3CC3(N)C1NS2(=O)=O | CC12NCC3CC3(N)C1NS2(=O)=O | true | CC12CC1CCC1(C)C2CC1(C)C | O=S1(=O)NC2C3CC3CNC21 | 203.267 | 47.2766 | -1.6752 | 4 | 3 | 26 | 84.22 |
O=S1(=O)NC2CC11CCCCC2O1 | O=S1(=O)NC2CC13CCCCC2O3 | false | CC1(C)CC2CC13CCCCC2C3 | O=S1(=O)NC2CC13CCCCC2O3 | 203.263 | 46.5325 | 0.3472 | 3 | 1 | 26 | 55.4 |
CCC(C)(C)N(NC)S(=O)(=O)C#N | CCC(C)(C)N(NC)S(=O)(=O)C#N | true | CCC(C(C)(C)CC)C(C)(C)CC | 205.283 | 49.8015 | 0.42228 | 4 | 1 | 28 | 73.2 | |
CS(=O)(=O)C(=NNCC=C)C(N)=O | C=CCNN=C(C(N)=O)S(C)(=O)=O | false | CCCCCC(C(C)C)C(C)(C)C | 205.239 | 49.6729 | -1.3946 | 5 | 2 | 24 | 101.62 | |
CC(N)C1CC2(O1)C=CNS2(=O)=O | CC(N)C1CC2(C=CNS2(=O)=O)O1 | false | CC(C)C1CC2(CCCC2(C)C)C1 | O=S1(=O)NC=CC12CCO2 | 204.251 | 47.0659 | -0.7345 | 4 | 2 | 25 | 81.42 |
CCCC1=NNC(S1)=NCCC=O | CCCc1n[nH]c(=NCCC=O)s1 | false | CCCCCC1CCC(CCC)C1 | N=c1[nH]ncs1 | 199.279 | 51.5707 | 0.9134 | 4 | 1 | 26 | 58.11 |
COC1=CSN=C1COC(C)=CC | CC=C(C)OCc1nscc1OC | false | CCC(C)CCC1CCCC1CC | c1cnsc1 | 199.275 | 52.886 | 2.592 | 4 | 0 | 26 | 31.35 |
CC1CNC1S(=O)(=O)C(O)C=NO | CC1CNC1S(=O)(=O)C(O)C=NO | true | CCCC(C)C(C)(C)C1CCC1C | C1CNC1 | 208.239 | 46.1598 | -1.255 | 6 | 3 | 25 | 98.99 |
CC(C=C(C)S(O)(=O)=O)C1(C)CC1 | CC(=CC(C)C1(C)CC1)S(=O)(=O)O | false | CC(CC(C)C1(C)CC1)C(C)(C)C | C1CC1 | 204.291 | 51.8106 | 2.2142 | 2 | 1 | 29 | 54.37 |
CC(=O)C1(C)OC2=C(Cl)C=NC=C12 | CC(=O)C1(C)Oc2c(Cl)cncc21 | false | CC1CCCC2C1CC2(C)C(C)C | c1cc2c(cn1)CO2 | 197.621 | 47.908 | 1.9316 | 3 | 0 | 21 | 39.19 |
OCC(OC1=CC(Cl)=CN=N1)C#N | N#CC(CO)Oc1cc(Cl)cnn1 | false | CCC(CC)CC1CCCC(C)C1 | c1ccnnc1 | 199.597 | 44.1568 | 0.39328 | 5 | 1 | 19 | 79.03 |
CCC1C2C=CN(C=C)S(=O)(=O)N12 | C=CN1C=CC2C(CC)N2S1(=O)=O | false | CCC1C2CCC(CC)C(C)(C)C12 | O=S1(=O)NC=CC2CN21 | 200.263 | 49.8018 | 0.6668 | 2 | 0 | 25 | 40.39 |
CC=C1CC(C=O)=CC2=NSN=C12 | CC=C1CC(C=O)=Cc2nsnc21 | false | CCC1CC(CC)C2CCCC2C1 | C=C1CC=Cc2nsnc21 | 192.243 | 52.218 | 1.9274 | 4 | 0 | 21 | 42.85 |
CNC1=C2SC(=N)NN2C=C1C=C | C=Cc1cn2[nH]c(=N)sc2c1NC | false | CCC1CC2CC(C)CC2C1CC | N=c1[nH]n2cccc2s1 | 194.263 | 55.1171 | 1.49307 | 4 | 3 | 23 | 56.08 |
CCC1NCC2=C(NC(=N)S2)C1C | CCC1NCc2sc(=N)[nH]c2C1C | false | CCC1CCC2CC(C)CC2C1C | N=c1[nH]c2c(s1)CNCC2 | 197.307 | 53.8581 | 1.54097 | 3 | 3 | 28 | 51.67 |
CN1C2C(CC22CCCN2)NC1=S | CN1C(=S)NC2CC3(CCCN3)C21 | false | CC1CC2CC3(CCCC3)C2C1C | S=C1NC2CC3(CCCN3)C2N1 | 197.307 | 55.6574 | 0.0694 | 2 | 2 | 28 | 27.3 |
CC(=NOCC1CO1)C1=NC=CS1 | CC(=NOCC1CO1)c1nccs1 | false | CC(CCCC1CC1)C1CCCC1 | C(=NOCC1CO1)c1nccs1 | 198.247 | 50.017 | 1.2825 | 5 | 0 | 23 | 47.01 |
S=C1NCCNC2CNC(C2)CN1 | S=C1NCCNC2CNC(CN1)C2 | false | CC1CCCCC2CCC(CC1)C2 | S=C1NCCNC2CNC(CN1)C2 | 200.311 | 56.8018 | -1.2158 | 3 | 4 | 29 | 48.12 |
CC(C=CO)=CC1=CSN=C1C=O | CC(C=CO)=Cc1csnc1C=O | false | CCCC(C)CC1CCCC1CC | c1cnsc1 | 195.243 | 52.9213 | 2.4306 | 4 | 1 | 22 | 50.19 |
CC1C(N)COS(=O)(=O)C1(N)C#C | C#CC1(N)C(C)C(N)COS1(=O)=O | false | CCC1(C)C(C)C(C)CCC1(C)C | O=S1(=O)CCCCO1 | 204.251 | 47.7626 | -1.402 | 5 | 2 | 25 | 95.41 |
CN1C(=C)C23C=COC2C3S1(=O)=O | C=C1N(C)S(=O)(=O)C2C3OC=CC132 | false | CC1C(C)C23CCCC2C3C1(C)C | C=C1NS(=O)(=O)C2C3OC=CC132 | 199.231 | 46.0568 | 0.0564 | 3 | 0 | 22 | 46.61 |
CCCN1C(SC=C1C#CC)=NN | CC#Cc1csc(=NN)n1CCC | false | CCCC1CCC(CC)C1CCC | N=c1[nH]ccs1 | 195.291 | 54.9024 | 1.1054 | 4 | 1 | 26 | 43.31 |
OC1C2CNC2S(=O)(=O)NC1C=O | O=CC1NS(=O)(=O)C2NCC2C1O | false | CCC1CC(C)(C)C2CCC2C1C | O=S1(=O)NCCC2CNC21 | 206.223 | 43.195 | -2.6067 | 5 | 3 | 23 | 95.5 |
ONC(=S)NC1CC(=C)NC(=O)C1 | C=C1CC(NC(=S)NO)CC(=O)N1 | false | CCC(C)CC1CC(C)CC(C)C1 | C=C1CCCC(=O)N1 | 201.251 | 50.9606 | -0.368 | 3 | 4 | 24 | 73.39 |
CN1C2C3NCC2(C)C3NS1(=O)=O | CN1C2C3NCC2(C)C3NS1(=O)=O | true | CC1C2C3CCC2(C)C3CC1(C)C | O=S1(=O)NC2C3CNC2C3N1 | 203.267 | 47.2922 | -1.5049 | 3 | 2 | 26 | 61.44 |
O=CN1CC2C1CN=C1SNC=C21 | O=CN1CC2C3=CNSC3=NCC21 | false | CCC1CC2C3CCCC3CCC12 | C1=C2C(=NCC3NCC23)SN1 | 195.247 | 51.1597 | -0.0094 | 4 | 1 | 22 | 44.7 |
CCC(CC)CC1=C(O)SC(=N)N1 | CCC(CC)Cc1[nH]c(=N)sc1O | false | CCC(CC)CC1CC(C)CC1C | N=c1[nH]ccs1 | 200.307 | 53.9652 | 2.23997 | 3 | 3 | 29 | 59.87 |
COCC1CN1C1=CSC(N1)=NO | COCC1CN1c1csc(=NO)[nH]1 | false | CCCC1CC1C1CCC(CC)C1 | N=c1[nH]c(N2CC2)cs1 | 201.251 | 49.0292 | 0.2011 | 5 | 2 | 24 | 60.62 |
CCC(C=C)N(CC(N)=O)C(N)=S | C=CC(CC)N(CC(N)=O)C(N)=S | false | CCC(CC)C(CC(C)C)C(C)C | 201.295 | 56.9618 | -0.0181 | 2 | 2 | 28 | 72.35 | |
C1C=CCC2=C3C=NC(=N1)C3=NS2 | C1=CCc2snc3c2C=NC3=NC1 | false | C1CCC2CCC3C(CC1)CCC23 | C1=CCc2snc3c2C=NC3=NC1 | 189.243 | 53.956 | 1.4345 | 4 | 0 | 20 | 37.61 |
CCCC1C(O)C(=C)C2=C1C=CS2 | C=C1c2sccc2C(CCC)C1O | false | CCCC1C(C)C(C)C2CCCC12 | C=C1CCc2ccsc21 | 194.299 | 57.0088 | 3.0195 | 2 | 1 | 27 | 20.23 |
CC1=CCCOCCOS(=O)(=O)N1 | CC1=CCCOCCOS(=O)(=O)N1 | true | CC1CCCCCCCC(C)(C)C1 | O=S1(=O)NC=CCCOCCO1 | 207.251 | 47.2005 | 0.1615 | 4 | 1 | 26 | 64.63 |
CCC1=CC=C(C(C)(C)O)S1(=O)=O | CCC1=CC=C(C(C)(C)O)S1(=O)=O | true | CCC1CCC(C(C)(C)C)C1(C)C | O=S1(=O)C=CC=C1 | 202.275 | 51.6746 | 1.3635 | 3 | 1 | 27 | 54.37 |
O=S1(=O)CNCC2(N1)C1CC2NC1 | O=S1(=O)CNCC2(N1)C1CNC2C1 | false | CC1(C)CCCC2(C1)C1CCC2C1 | O=S1(=O)CNCC2(N1)C1CNC2C1 | 203.267 | 47.5539 | -1.803 | 4 | 3 | 26 | 70.23 |
NC1=C(N2C(=S)NCC2=C1)[N+]([O-])=O | Nc1cc2n(c1[N+](=O)[O-])C(=S)NC2 | false | CC(C)C1C(C)CC2CCC(C)C21 | S=C1NCc2cccn21 | 198.207 | 50.3345 | 0.2147 | 5 | 2 | 19 | 86.12 |
CNC1=CC2=C(CC=CC=CC2)S1 | CNc1cc2c(s1)CC=CC=CC2 | false | CCC1CC2CCCCCCC2C1 | C1=CCc2ccsc2CC=C1 | 191.299 | 59.5537 | 3.0008 | 2 | 1 | 26 | 12.03 |
CC(C)=CC1=CN=C(CC(N)=N)S1 | CC(C)=Cc1cnc(CC(=N)N)s1 | false | CC(C)CC1CCC(CC(C)C)C1 | c1cscn1 | 195.291 | 57.0571 | 2.04477 | 3 | 2 | 26 | 62.76 |
COCC(N)C1OC1C1=NN=CS1 | COCC(N)C1OC1c1nncs1 | false | CCCC(C)C1CC1C1CCCC1 | c1nnc(C2CO2)s1 | 201.251 | 47.3744 | -0.0483 | 6 | 1 | 24 | 73.56 |
CN1SC=CC1=NC1=C(C)N=NS1 | Cc1nnsc1N=c1ccsn1C | false | CC1CCCC1CC1CCCC1C | c1cc(=Nc2cnns2)[nH]s1 | 212.303 | 53.159 | 1.47892 | 6 | 0 | 21 | 43.07 |
CC1C=CC(N1C)S(=O)(=O)NC=C | C=CNS(=O)(=O)C1C=CC(C)N1C | false | CCCC(C)(C)C1CCC(C)C1C | C1=CCNC1 | 202.279 | 52.4055 | 0.2655 | 3 | 1 | 27 | 49.41 |
CS(=O)(=O)NC(CO)C1(N)COC1 | CS(=O)(=O)NC(CO)C1(N)COC1 | true | CCC(CC(C)(C)C)C1(C)CCC1 | C1COC1 | 210.255 | 46.5907 | -2.3758 | 5 | 3 | 27 | 101.65 |
CC1=CC2NC1C(=O)C1=NSN=C21 | CC1=CC2NC1C(=O)c1nsnc12 | false | CC1CC2CC1C(C)C1CCCC21 | O=C1c2nsnc2C2C=CC1N2 | 193.231 | 47.6612 | 0.6936 | 5 | 1 | 20 | 54.88 |
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